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 3btp_1_A DATA FIRST_RESID 112 DATA SEQUENCE RRTDEYILVR QTGQDKFAGT TKCNLDHLPT KAEFNASCRL YRDGVGNYYP DATA SEQUENCE PPLAFERIDL PEQLAAQLXX LEPREQSKQC FQYKLEVWNR AHAEMGITGT DATA SEQUENCE DIFYQTDKNI KLDRNYKLRP EDRYIQTEKY GRREIQKRYE HQFQAGSLLP DATA SEQUENCE DILIKTPQND IHFSYRFAGD AYANKRFEEF ERAIKTKYGS DTEIKLKSKS DATA SEQUENCE GIMHDSKYLE SWERGSADIR FAEFAGENRA XXXQFPAATV NMGRQPXXXX DATA SEQUENCE XMTRDRHVSV DYLLQNLPNS PWTQALKEGK LWDRVQVLAR DGNRYMSPSR DATA SEQUENCE LEYSDPEHFT QLMDQVGLPV SMGRQSHAXX XXXXXFDRQA AVIVADGPNL DATA SEQUENCE REVPDLSPEK LXXXSQKDVL IADRNEKGQR TGTYTNVVEY ERLMMKLPSD DATA SEQUENCE AAQLLA 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 112 R HA 0.000 nan 4.340 nan 0.000 0.208 112 R C 0.000 176.288 176.300 -0.020 0.000 0.893 112 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 112 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 113 R N 0.700 121.187 120.500 -0.021 0.000 2.491 113 R HA 0.051 4.391 4.340 -0.000 0.000 0.283 113 R C 1.322 177.600 176.300 -0.036 0.000 1.072 113 R CA 0.471 56.558 56.100 -0.023 0.000 1.048 113 R CB 0.776 31.066 30.300 -0.018 0.000 0.983 113 R HN 0.744 nan 8.270 nan 0.000 0.450 114 T N -2.216 112.314 114.554 -0.041 0.000 3.007 114 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 114 T C 0.799 175.439 174.700 -0.100 0.000 1.107 114 T CA 1.181 63.240 62.100 -0.068 0.000 1.118 114 T CB -0.078 68.757 68.868 -0.055 0.000 0.889 114 T HN 0.681 nan 8.240 nan 0.000 0.506 115 D N 1.043 121.411 120.400 -0.053 0.000 2.593 115 D HA 0.039 4.679 4.640 -0.000 0.000 0.241 115 D C 1.262 177.609 176.300 0.078 0.000 1.257 115 D CA -0.291 53.701 54.000 -0.014 0.000 0.828 115 D CB -0.320 40.508 40.800 0.048 0.000 1.049 115 D HN 0.720 nan 8.370 nan 0.000 0.490 116 E N 0.090 120.292 120.200 0.004 0.000 2.338 116 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 116 E C -0.159 176.565 176.600 0.205 0.000 1.007 116 E CA 0.378 56.817 56.400 0.065 0.000 0.849 116 E CB -0.502 29.224 29.700 0.043 0.000 0.774 116 E HN 0.537 nan 8.360 nan 0.000 0.506 117 Y N -1.135 119.226 120.300 0.101 0.000 2.588 117 Y HA 0.666 5.216 4.550 -0.000 0.000 0.343 117 Y C -1.181 174.734 175.900 0.024 0.000 1.065 117 Y CA -1.826 56.306 58.100 0.054 0.000 1.038 117 Y CB 1.208 39.582 38.460 -0.144 0.000 1.297 117 Y HN -0.203 nan 8.280 nan 0.000 0.467 118 I N 3.478 124.130 120.570 0.138 0.000 2.545 118 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 118 I C -1.027 175.172 176.117 0.136 0.000 1.040 118 I CA -0.949 60.354 61.300 0.005 0.000 1.068 118 I CB 2.169 40.046 38.000 -0.205 0.000 1.251 118 I HN 0.546 nan 8.210 nan 0.000 0.424 119 L N 6.456 127.773 121.223 0.157 0.000 2.257 119 L HA 0.515 4.855 4.340 -0.000 0.000 0.290 119 L C -0.583 176.374 176.870 0.145 0.000 1.044 119 L CA -0.767 54.171 54.840 0.164 0.000 0.810 119 L CB 1.468 43.640 42.059 0.188 0.000 1.193 119 L HN 0.298 nan 8.230 nan 0.000 0.425 120 V N 4.396 124.400 119.914 0.149 0.000 2.547 120 V HA 0.584 4.704 4.120 -0.000 0.000 0.299 120 V C 0.013 176.364 176.094 0.428 0.000 1.040 120 V CA -0.729 61.725 62.300 0.257 0.000 0.913 120 V CB 1.760 33.693 31.823 0.184 0.000 0.992 120 V HN 0.833 nan 8.190 nan 0.000 0.449 121 R N 2.847 123.609 120.500 0.437 0.000 2.795 121 R HA 0.610 4.950 4.340 -0.000 0.000 0.275 121 R C -1.142 175.239 176.300 0.134 0.000 0.981 121 R CA -0.923 55.382 56.100 0.342 0.000 0.917 121 R CB 1.988 32.389 30.300 0.167 0.000 1.202 121 R HN 0.631 nan 8.270 nan 0.000 0.469 122 Q N 1.139 120.752 119.800 -0.311 0.000 2.288 122 Q HA 0.165 4.505 4.340 -0.000 0.000 0.258 122 Q C 0.054 175.881 176.000 -0.287 0.000 0.957 122 Q CA 0.122 55.646 55.803 -0.464 0.000 0.919 122 Q CB 1.603 29.906 28.738 -0.725 0.000 1.185 122 Q HN 0.850 nan 8.270 nan 0.000 0.408 123 T N -1.257 113.130 114.554 -0.277 0.000 3.231 123 T HA 0.530 4.880 4.350 -0.000 0.000 0.292 123 T C 0.265 174.863 174.700 -0.171 0.000 1.001 123 T CA -0.026 61.977 62.100 -0.162 0.000 0.920 123 T CB 0.520 69.344 68.868 -0.074 0.000 1.140 123 T HN 0.688 nan 8.240 nan 0.000 0.525 124 G N 0.671 109.324 108.800 -0.246 0.000 2.316 124 G HA2 0.411 4.371 3.960 -0.000 0.000 0.296 124 G HA3 0.411 4.371 3.960 -0.000 0.000 0.296 124 G C -1.911 172.848 174.900 -0.235 0.000 1.399 124 G CA -1.021 43.962 45.100 -0.194 0.000 0.833 124 G HN 0.274 nan 8.290 nan 0.000 0.565 125 Q N 1.143 120.849 119.800 -0.158 0.000 2.262 125 Q HA 0.341 4.681 4.340 -0.000 0.000 0.272 125 Q C 0.502 176.421 176.000 -0.134 0.000 1.076 125 Q CA 1.247 56.966 55.803 -0.141 0.000 0.905 125 Q CB -0.071 28.606 28.738 -0.103 0.000 1.182 125 Q HN 0.564 nan 8.270 nan 0.000 0.390 126 D N 2.797 123.102 120.400 -0.158 0.000 2.811 126 D HA -0.218 4.422 4.640 -0.000 0.000 0.231 126 D C -0.960 175.288 176.300 -0.087 0.000 1.157 126 D CA 1.055 55.045 54.000 -0.016 0.000 0.716 126 D CB -0.575 40.294 40.800 0.114 0.000 1.077 126 D HN 0.571 nan 8.370 nan 0.000 0.428 127 K N -0.428 119.661 120.400 -0.518 0.000 2.324 127 K HA 0.703 5.023 4.320 -0.000 0.000 0.253 127 K C -0.414 175.718 176.600 -0.780 0.000 0.932 127 K CA -0.526 55.538 56.287 -0.372 0.000 0.799 127 K CB 1.605 34.027 32.500 -0.130 0.000 1.154 127 K HN -0.154 nan 8.250 nan 0.000 0.425 128 F N 0.492 120.436 119.950 -0.010 0.000 2.626 128 F HA 0.713 5.240 4.527 -0.000 0.000 0.311 128 F C -0.494 175.381 175.800 0.125 0.000 1.088 128 F CA -1.002 56.962 58.000 -0.060 0.000 0.949 128 F CB 2.186 40.955 39.000 -0.384 0.000 1.322 128 F HN 0.516 nan 8.300 nan 0.000 0.461 129 A N 0.504 123.539 122.820 0.358 0.000 2.475 129 A HA 0.886 5.206 4.320 -0.000 0.000 0.301 129 A C -0.814 176.995 177.584 0.375 0.000 1.059 129 A CA -0.522 51.717 52.037 0.337 0.000 0.710 129 A CB 1.545 20.643 19.000 0.163 0.000 1.288 129 A HN 1.077 nan 8.150 nan 0.000 0.408 130 G N -0.262 108.696 108.800 0.264 0.000 2.482 130 G HA2 0.633 4.593 3.960 -0.000 0.000 0.317 130 G HA3 0.633 4.593 3.960 -0.000 0.000 0.317 130 G C -0.629 174.267 174.900 -0.007 0.000 1.241 130 G CA 0.002 45.189 45.100 0.145 0.000 0.967 130 G HN 1.236 nan 8.290 nan 0.000 0.482 131 T N -0.437 114.117 114.554 -0.001 0.000 2.841 131 T HA 0.581 4.931 4.350 -0.000 0.000 0.285 131 T C 0.226 174.874 174.700 -0.087 0.000 0.991 131 T CA -0.404 61.663 62.100 -0.054 0.000 0.966 131 T CB 1.158 70.010 68.868 -0.027 0.000 0.962 131 T HN 0.424 nan 8.240 nan 0.000 0.438 132 T N 4.485 118.953 114.554 -0.144 0.000 2.926 132 T HA 0.155 4.505 4.350 -0.000 0.000 0.307 132 T C 1.643 176.198 174.700 -0.242 0.000 1.059 132 T CA -0.456 61.528 62.100 -0.193 0.000 1.122 132 T CB 1.086 69.845 68.868 -0.181 0.000 0.972 132 T HN 0.843 nan 8.240 nan 0.000 0.545 133 K N 1.248 121.377 120.400 -0.451 0.000 2.052 133 K HA -0.250 4.070 4.320 -0.000 0.000 0.215 133 K C 2.276 178.711 176.600 -0.275 0.000 1.053 133 K CA 2.426 58.356 56.287 -0.595 0.000 0.934 133 K CB -0.733 31.118 32.500 -1.082 0.000 0.717 133 K HN 0.868 nan 8.250 nan 0.000 0.450 134 C N 0.280 119.454 119.300 -0.210 0.000 2.437 134 C HA 0.129 4.589 4.460 -0.000 0.000 0.283 134 C C 1.671 176.605 174.990 -0.093 0.000 1.424 134 C CA 0.277 59.221 59.018 -0.123 0.000 1.782 134 C CB -1.214 26.469 27.740 -0.096 0.000 1.833 134 C HN 0.417 nan 8.230 nan 0.000 0.532 135 N N 0.702 119.340 118.700 -0.102 0.000 2.299 135 N HA 0.260 5.000 4.740 -0.000 0.000 0.187 135 N C 0.204 175.675 175.510 -0.064 0.000 1.099 135 N CA 0.072 53.079 53.050 -0.073 0.000 0.867 135 N CB -0.211 38.231 38.487 -0.076 0.000 0.974 135 N HN 0.573 nan 8.380 nan 0.000 0.477 136 L N 2.212 123.379 121.223 -0.092 0.000 2.559 136 L HA -0.044 4.296 4.340 -0.000 0.000 0.274 136 L C 1.063 177.884 176.870 -0.082 0.000 1.205 136 L CA -0.158 54.608 54.840 -0.123 0.000 0.907 136 L CB 0.453 42.388 42.059 -0.207 0.000 1.153 136 L HN 0.129 nan 8.230 nan 0.000 0.490 137 D N 0.717 121.125 120.400 0.013 0.000 2.349 137 D HA -0.019 4.621 4.640 -0.000 0.000 0.224 137 D C 0.179 176.570 176.300 0.152 0.000 1.029 137 D CA 0.361 54.417 54.000 0.094 0.000 0.879 137 D CB -0.074 40.797 40.800 0.117 0.000 0.906 137 D HN 0.735 nan 8.370 nan 0.000 0.528 138 H N -3.403 115.660 119.070 -0.011 0.000 2.948 138 H HA 0.555 5.111 4.556 -0.000 0.000 0.315 138 H C -1.445 173.876 175.328 -0.012 0.000 1.360 138 H CA -1.331 54.709 56.048 -0.012 0.000 1.125 138 H CB 0.383 30.130 29.762 -0.025 0.000 1.844 138 H HN -0.159 nan 8.280 nan 0.000 0.529 139 L N 2.162 123.393 121.223 0.013 0.000 2.268 139 L HA 0.403 4.743 4.340 -0.000 0.000 0.289 139 L C -2.318 174.529 176.870 -0.038 0.000 1.064 139 L CA -1.495 53.334 54.840 -0.018 0.000 0.824 139 L CB 0.417 42.513 42.059 0.062 0.000 1.202 139 L HN 0.505 nan 8.230 nan 0.000 0.433 140 P HA 0.167 nan 4.420 nan 0.000 0.271 140 P C 0.050 177.148 177.300 -0.337 0.000 1.218 140 P CA -0.466 62.373 63.100 -0.436 0.000 0.780 140 P CB 0.507 31.572 31.700 -1.057 0.000 0.901 141 T N -1.105 113.368 114.554 -0.136 0.000 2.732 141 T HA 0.162 4.512 4.350 -0.000 0.000 0.287 141 T C 1.229 175.986 174.700 0.096 0.000 0.993 141 T CA -0.376 61.733 62.100 0.016 0.000 0.966 141 T CB 0.559 69.448 68.868 0.035 0.000 1.047 141 T HN 0.444 nan 8.240 nan 0.000 0.527 142 K N 0.119 120.633 120.400 0.189 0.000 2.155 142 K HA 0.100 4.420 4.320 -0.000 0.000 0.203 142 K C 2.313 179.038 176.600 0.210 0.000 1.052 142 K CA 1.065 57.512 56.287 0.268 0.000 0.948 142 K CB -0.740 31.862 32.500 0.170 0.000 0.728 142 K HN 0.581 nan 8.250 nan 0.000 0.448 143 A N 1.605 124.501 122.820 0.126 0.000 1.858 143 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 143 A C 2.208 179.854 177.584 0.104 0.000 1.190 143 A CA 1.748 53.846 52.037 0.103 0.000 0.617 143 A CB -0.755 18.285 19.000 0.066 0.000 0.827 143 A HN 0.624 nan 8.150 nan 0.000 0.443 144 E N -1.118 119.110 120.200 0.048 0.000 2.038 144 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 144 E C 1.742 178.375 176.600 0.055 0.000 1.000 144 E CA 1.516 57.921 56.400 0.008 0.000 0.803 144 E CB -0.283 29.369 29.700 -0.081 0.000 0.750 144 E HN 0.519 nan 8.360 nan 0.000 0.448 145 F N 1.317 121.320 119.950 0.087 0.000 2.065 145 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 145 F C 2.075 177.951 175.800 0.127 0.000 1.112 145 F CA 1.848 59.891 58.000 0.072 0.000 1.212 145 F CB -0.770 38.254 39.000 0.039 0.000 0.975 145 F HN 0.134 nan 8.300 nan 0.000 0.476 146 N N -0.815 118.093 118.700 0.348 0.000 2.512 146 N HA 0.004 4.744 4.740 -0.000 0.000 0.183 146 N C 1.611 177.303 175.510 0.303 0.000 1.073 146 N CA 0.516 53.785 53.050 0.365 0.000 0.911 146 N CB -0.108 38.540 38.487 0.267 0.000 0.964 146 N HN 0.255 nan 8.380 nan 0.000 0.447 147 A N -0.008 122.929 122.820 0.194 0.000 2.115 147 A HA 0.202 4.522 4.320 -0.000 0.000 0.211 147 A C 1.041 178.734 177.584 0.182 0.000 1.169 147 A CA -0.015 52.109 52.037 0.145 0.000 0.787 147 A CB 0.288 19.364 19.000 0.127 0.000 0.858 147 A HN 0.062 nan 8.150 nan 0.000 0.474 148 S N -0.692 115.112 115.700 0.173 0.000 2.585 148 S HA 0.217 4.687 4.470 -0.000 0.000 0.273 148 S C 0.181 174.720 174.600 -0.101 0.000 1.339 148 S CA -0.364 57.939 58.200 0.172 0.000 1.028 148 S CB 0.896 64.190 63.200 0.156 0.000 0.906 148 S HN 0.454 nan 8.310 nan 0.000 0.528 149 C N 4.304 123.351 119.300 -0.422 0.000 2.520 149 C HA 0.236 4.696 4.460 -0.000 0.000 0.369 149 C C 0.592 175.474 174.990 -0.180 0.000 1.244 149 C CA -0.548 58.145 59.018 -0.542 0.000 1.677 149 C CB -1.733 25.449 27.740 -0.930 0.000 2.324 149 C HN 0.681 nan 8.230 nan 0.000 0.557 150 R N 5.737 126.184 120.500 -0.089 0.000 2.234 150 R HA 0.475 4.815 4.340 -0.000 0.000 0.324 150 R C -0.781 175.372 176.300 -0.245 0.000 1.054 150 R CA -0.177 55.839 56.100 -0.139 0.000 0.912 150 R CB 0.736 30.948 30.300 -0.146 0.000 1.030 150 R HN 0.686 nan 8.270 nan 0.000 0.455 151 L N 4.725 125.832 121.223 -0.193 0.000 2.287 151 L HA 0.391 4.731 4.340 -0.000 0.000 0.287 151 L C -0.854 176.024 176.870 0.013 0.000 1.022 151 L CA -0.848 53.987 54.840 -0.008 0.000 0.814 151 L CB 0.771 42.879 42.059 0.082 0.000 1.217 151 L HN 0.494 nan 8.230 nan 0.000 0.420 152 Y N 2.531 123.028 120.300 0.329 0.000 2.328 152 Y HA 0.378 4.928 4.550 -0.000 0.000 0.337 152 Y C 0.470 176.372 175.900 0.004 0.000 1.008 152 Y CA -0.605 57.612 58.100 0.195 0.000 1.129 152 Y CB 1.030 39.545 38.460 0.091 0.000 1.185 152 Y HN 0.475 nan 8.280 nan 0.000 0.476 153 R N 3.443 123.857 120.500 -0.144 0.000 2.442 153 R HA 0.057 4.397 4.340 -0.000 0.000 0.291 153 R C -0.412 175.741 176.300 -0.245 0.000 1.069 153 R CA -0.387 55.301 56.100 -0.686 0.000 1.022 153 R CB 0.333 30.256 30.300 -0.630 0.000 0.976 153 R HN 0.888 nan 8.270 nan 0.000 0.443 154 D N 2.906 123.187 120.400 -0.198 0.000 2.507 154 D HA 0.108 4.748 4.640 -0.000 0.000 0.280 154 D C 1.054 177.277 176.300 -0.128 0.000 1.219 154 D CA -0.278 53.654 54.000 -0.113 0.000 1.085 154 D CB -0.121 40.657 40.800 -0.037 0.000 1.134 154 D HN 0.494 nan 8.370 nan 0.000 0.583 155 G N -1.450 107.288 108.800 -0.104 0.000 2.509 155 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.218 155 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.218 155 G C 1.239 176.089 174.900 -0.083 0.000 1.124 155 G CA 1.058 46.108 45.100 -0.084 0.000 0.776 155 G HN 0.563 nan 8.290 nan 0.000 0.547 156 V N -3.502 116.340 119.914 -0.121 0.000 3.578 156 V HA 0.619 4.739 4.120 -0.000 0.000 0.290 156 V C 1.482 177.535 176.094 -0.068 0.000 1.376 156 V CA 0.447 62.688 62.300 -0.098 0.000 1.083 156 V CB -0.260 31.455 31.823 -0.180 0.000 0.911 156 V HN 0.917 nan 8.190 nan 0.000 0.433 157 G N 0.977 109.707 108.800 -0.116 0.000 2.141 157 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.242 157 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.242 157 G C -0.083 174.771 174.900 -0.077 0.000 0.982 157 G CA 0.126 45.163 45.100 -0.104 0.000 0.662 157 G HN 0.596 nan 8.290 nan 0.000 0.527 158 N N -0.088 118.544 118.700 -0.113 0.000 2.508 158 N HA 0.458 5.198 4.740 -0.000 0.000 0.264 158 N C -0.643 174.767 175.510 -0.167 0.000 1.216 158 N CA 0.383 53.379 53.050 -0.091 0.000 0.943 158 N CB 0.471 38.869 38.487 -0.147 0.000 1.113 158 N HN 0.249 nan 8.380 nan 0.000 0.447 159 Y N 0.813 121.067 120.300 -0.076 0.000 2.331 159 Y HA 0.314 4.864 4.550 -0.000 0.000 0.334 159 Y C -0.626 175.237 175.900 -0.062 0.000 0.960 159 Y CA -0.646 57.464 58.100 0.016 0.000 1.130 159 Y CB 1.000 39.459 38.460 -0.003 0.000 1.164 159 Y HN 0.396 nan 8.280 nan 0.000 0.458 160 Y N 5.274 125.665 120.300 0.152 0.000 2.341 160 Y HA 0.429 4.979 4.550 -0.000 0.000 0.337 160 Y C -2.164 173.892 175.900 0.260 0.000 1.014 160 Y CA -2.386 55.809 58.100 0.159 0.000 1.111 160 Y CB 1.561 40.123 38.460 0.170 0.000 1.194 160 Y HN 0.404 nan 8.280 nan 0.000 0.462 161 P HA 0.217 nan 4.420 nan 0.000 0.278 161 P C -2.492 175.051 177.300 0.406 0.000 1.266 161 P CA -1.968 61.281 63.100 0.247 0.000 0.807 161 P CB 1.439 33.162 31.700 0.038 0.000 1.094 162 P HA -0.065 nan 4.420 nan 0.000 0.215 162 P C -1.177 176.319 177.300 0.327 0.000 1.157 162 P CA 2.702 66.174 63.100 0.620 0.000 0.868 162 P CB -1.824 30.289 31.700 0.689 0.000 0.788 163 P HA -0.093 nan 4.420 nan 0.000 0.218 163 P C 1.542 178.980 177.300 0.230 0.000 1.149 163 P CA 1.368 64.564 63.100 0.161 0.000 0.817 163 P CB -0.447 31.329 31.700 0.127 0.000 0.785 164 L N -0.862 120.519 121.223 0.263 0.000 2.127 164 L HA 0.021 4.361 4.340 -0.000 0.000 0.203 164 L C 2.740 179.789 176.870 0.298 0.000 1.080 164 L CA 1.188 56.221 54.840 0.322 0.000 0.768 164 L CB -1.310 40.980 42.059 0.386 0.000 0.924 164 L HN -0.098 nan 8.230 nan 0.000 0.444 165 A N 0.303 123.323 122.820 0.334 0.000 1.908 165 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 165 A C 2.189 179.842 177.584 0.115 0.000 1.181 165 A CA 1.719 53.849 52.037 0.155 0.000 0.627 165 A CB -0.873 18.306 19.000 0.299 0.000 0.818 165 A HN 0.380 nan 8.150 nan 0.000 0.445 166 F N 0.771 120.702 119.950 -0.032 0.000 2.069 166 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 166 F C 2.315 178.041 175.800 -0.123 0.000 1.113 166 F CA 2.225 60.073 58.000 -0.253 0.000 1.214 166 F CB -0.071 38.532 39.000 -0.662 0.000 0.978 166 F HN 0.201 nan 8.300 nan 0.000 0.474 167 E N 0.165 120.414 120.200 0.082 0.000 2.268 167 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 167 E C 2.140 178.706 176.600 -0.055 0.000 0.995 167 E CA 0.778 57.191 56.400 0.021 0.000 0.836 167 E CB -0.421 29.358 29.700 0.131 0.000 0.763 167 E HN 0.351 nan 8.360 nan 0.000 0.491 168 R N 1.050 121.502 120.500 -0.081 0.000 2.237 168 R HA -0.010 4.330 4.340 -0.000 0.000 0.219 168 R C 0.629 176.833 176.300 -0.161 0.000 1.080 168 R CA 0.227 56.238 56.100 -0.147 0.000 0.995 168 R CB -0.432 29.648 30.300 -0.367 0.000 0.875 168 R HN -0.014 nan 8.270 nan 0.000 0.462 169 I N 3.094 123.551 120.570 -0.187 0.000 2.668 169 I HA -0.070 4.100 4.170 -0.000 0.000 0.285 169 I C 0.062 176.123 176.117 -0.094 0.000 1.168 169 I CA 0.193 61.401 61.300 -0.154 0.000 1.424 169 I CB 0.184 38.052 38.000 -0.220 0.000 1.377 169 I HN 0.307 nan 8.210 nan 0.000 0.560 170 D N 7.241 127.614 120.400 -0.045 0.000 2.229 170 D HA 0.387 5.027 4.640 -0.000 0.000 0.249 170 D C -0.551 175.706 176.300 -0.072 0.000 1.027 170 D CA -0.635 53.335 54.000 -0.050 0.000 0.923 170 D CB 1.541 42.314 40.800 -0.045 0.000 1.174 170 D HN 0.274 nan 8.370 nan 0.000 0.443 171 L N 0.994 122.126 121.223 -0.152 0.000 2.305 171 L HA 0.305 4.645 4.340 -0.000 0.000 0.281 171 L C -2.006 174.699 176.870 -0.275 0.000 1.085 171 L CA -1.871 52.764 54.840 -0.341 0.000 0.813 171 L CB 0.385 42.256 42.059 -0.313 0.000 1.157 171 L HN 0.150 nan 8.230 nan 0.000 0.436 172 P HA -0.101 nan 4.420 nan 0.000 0.259 172 P C 0.597 177.796 177.300 -0.168 0.000 1.163 172 P CA 0.201 63.174 63.100 -0.212 0.000 0.760 172 P CB 0.564 32.125 31.700 -0.232 0.000 0.762 173 E N 3.826 123.965 120.200 -0.103 0.000 2.196 173 E HA -0.363 3.987 4.350 -0.000 0.000 0.222 173 E C 1.417 177.973 176.600 -0.074 0.000 1.072 173 E CA 2.147 58.503 56.400 -0.074 0.000 0.902 173 E CB -0.392 29.280 29.700 -0.046 0.000 0.780 173 E HN 0.390 nan 8.360 nan 0.000 0.467 174 Q N -0.164 119.591 119.800 -0.075 0.000 2.049 174 Q HA -0.003 4.337 4.340 -0.000 0.000 0.198 174 Q C 2.549 178.504 176.000 -0.075 0.000 0.971 174 Q CA 1.285 57.052 55.803 -0.061 0.000 0.833 174 Q CB -0.663 28.048 28.738 -0.046 0.000 0.896 174 Q HN 0.485 nan 8.270 nan 0.000 0.434 175 L N 0.302 121.457 121.223 -0.113 0.000 2.012 175 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 175 L C 2.161 178.959 176.870 -0.121 0.000 1.073 175 L CA 1.557 56.316 54.840 -0.134 0.000 0.748 175 L CB -0.451 41.462 42.059 -0.243 0.000 0.891 175 L HN 0.191 nan 8.230 nan 0.000 0.431 176 A N 0.055 122.794 122.820 -0.134 0.000 1.869 176 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 176 A C 2.467 180.012 177.584 -0.066 0.000 1.203 176 A CA 2.388 54.366 52.037 -0.099 0.000 0.638 176 A CB -1.281 17.662 19.000 -0.094 0.000 0.831 176 A HN 0.623 nan 8.150 nan 0.000 0.450 177 A N -0.832 121.953 122.820 -0.058 0.000 1.873 177 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 177 A C 1.865 179.428 177.584 -0.035 0.000 1.193 177 A CA 1.690 53.702 52.037 -0.041 0.000 0.629 177 A CB -0.638 18.340 19.000 -0.036 0.000 0.826 177 A HN 0.663 nan 8.150 nan 0.000 0.447 178 Q N -0.124 119.653 119.800 -0.038 0.000 3.034 178 Q HA 0.383 4.723 4.340 -0.000 0.000 0.249 178 Q C -1.048 174.935 176.000 -0.029 0.000 1.282 178 Q CA 0.228 56.013 55.803 -0.030 0.000 0.918 178 Q CB -0.632 28.087 28.738 -0.031 0.000 1.772 178 Q HN 0.494 nan 8.270 nan 0.000 0.498 183 E N -0.183 120.010 120.200 -0.012 0.000 3.293 183 E HA 0.195 4.544 4.350 -0.000 0.000 0.218 183 E C -1.922 174.672 176.600 -0.010 0.000 1.112 183 E CA 0.028 56.423 56.400 -0.009 0.000 1.642 183 E CB 0.082 29.778 29.700 -0.007 0.000 1.630 183 E HN 0.612 nan 8.360 nan 0.000 0.820 184 P HA 0.099 nan 4.420 nan 0.000 0.328 184 P C 0.659 177.952 177.300 -0.012 0.000 1.399 184 P CA -0.110 62.981 63.100 -0.014 0.000 0.872 184 P CB 0.403 32.092 31.700 -0.018 0.000 2.162 185 R N -0.492 119.998 120.500 -0.016 0.000 3.624 185 R HA -0.301 4.039 4.340 -0.000 0.000 0.234 185 R C 1.608 177.903 176.300 -0.008 0.000 0.768 185 R CA 2.338 58.428 56.100 -0.016 0.000 0.927 185 R CB -1.212 29.076 30.300 -0.020 0.000 1.208 185 R HN 0.382 nan 8.270 nan 0.000 0.337 186 E N 0.426 120.624 120.200 -0.003 0.000 2.338 186 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 186 E C 1.703 178.310 176.600 0.012 0.000 1.007 186 E CA 1.213 57.617 56.400 0.007 0.000 0.849 186 E CB -0.051 29.652 29.700 0.006 0.000 0.774 186 E HN 0.608 nan 8.360 nan 0.000 0.506 187 Q N 0.032 119.834 119.800 0.003 0.000 1.993 187 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 187 Q C 2.255 178.264 176.000 0.015 0.000 0.984 187 Q CA 1.851 57.655 55.803 0.002 0.000 0.837 187 Q CB 0.045 28.778 28.738 -0.008 0.000 0.902 187 Q HN 0.047 nan 8.270 nan 0.000 0.423 188 S N 0.408 116.115 115.700 0.011 0.000 2.359 188 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 188 S C 1.737 176.376 174.600 0.064 0.000 1.035 188 S CA 1.547 59.760 58.200 0.022 0.000 1.018 188 S CB -0.305 62.886 63.200 -0.015 0.000 0.876 188 S HN 0.320 nan 8.310 nan 0.000 0.448 189 K N 0.867 121.295 120.400 0.046 0.000 2.059 189 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 189 K C 2.274 178.961 176.600 0.146 0.000 1.050 189 K CA 1.589 57.928 56.287 0.087 0.000 0.927 189 K CB -0.103 32.427 32.500 0.049 0.000 0.714 189 K HN 0.382 nan 8.250 nan 0.000 0.447 190 Q N -0.447 119.411 119.800 0.097 0.000 2.137 190 Q HA -0.097 4.243 4.340 -0.000 0.000 0.198 190 Q C 2.474 178.542 176.000 0.112 0.000 0.960 190 Q CA 1.111 56.969 55.803 0.092 0.000 0.847 190 Q CB -0.134 28.635 28.738 0.052 0.000 0.915 190 Q HN 0.433 nan 8.270 nan 0.000 0.448 191 C N 0.754 120.111 119.300 0.095 0.000 2.413 191 C HA -0.187 4.273 4.460 -0.000 0.000 0.276 191 C C 2.508 177.586 174.990 0.146 0.000 1.236 191 C CA 0.806 59.880 59.018 0.093 0.000 1.735 191 C CB -1.233 26.541 27.740 0.057 0.000 2.031 191 C HN 0.508 nan 8.230 nan 0.000 0.474 192 F N 1.400 121.380 119.950 0.049 0.000 2.126 192 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 192 F C 2.526 178.390 175.800 0.106 0.000 1.096 192 F CA 1.946 60.000 58.000 0.089 0.000 1.255 192 F CB -0.592 38.419 39.000 0.017 0.000 0.997 192 F HN 0.329 nan 8.300 nan 0.000 0.479 193 Q N -1.328 118.487 119.800 0.024 0.000 2.079 193 Q HA -0.234 4.106 4.340 -0.000 0.000 0.200 193 Q C 2.095 178.040 176.000 -0.091 0.000 0.974 193 Q CA 1.857 57.625 55.803 -0.060 0.000 0.840 193 Q CB -0.629 28.147 28.738 0.062 0.000 0.898 193 Q HN 0.638 nan 8.270 nan 0.000 0.430 194 Y N 1.851 122.088 120.300 -0.104 0.000 2.097 194 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 194 Y C 1.908 177.696 175.900 -0.186 0.000 1.152 194 Y CA 1.777 59.807 58.100 -0.117 0.000 1.136 194 Y CB 0.084 38.489 38.460 -0.092 0.000 0.975 194 Y HN -0.106 nan 8.280 nan 0.000 0.498 195 K N -0.346 119.943 120.400 -0.185 0.000 2.097 195 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 195 K C 1.954 178.276 176.600 -0.464 0.000 1.049 195 K CA 1.379 57.376 56.287 -0.485 0.000 0.933 195 K CB -0.481 31.512 32.500 -0.846 0.000 0.717 195 K HN 0.298 nan 8.250 nan 0.000 0.442 196 L N 2.322 123.342 121.223 -0.340 0.000 2.081 196 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 196 L C 1.887 178.711 176.870 -0.077 0.000 1.080 196 L CA 1.824 56.568 54.840 -0.160 0.000 0.754 196 L CB -0.259 41.533 42.059 -0.444 0.000 0.893 196 L HN 0.187 nan 8.230 nan 0.000 0.433 197 E N -1.432 118.646 120.200 -0.204 0.000 2.107 197 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 197 E C 2.149 178.636 176.600 -0.189 0.000 0.982 197 E CA 1.242 57.533 56.400 -0.183 0.000 0.809 197 E CB -0.357 29.204 29.700 -0.230 0.000 0.756 197 E HN 0.414 nan 8.360 nan 0.000 0.459 198 V N 1.924 121.662 119.914 -0.295 0.000 2.295 198 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 198 V C 2.122 178.179 176.094 -0.062 0.000 1.049 198 V CA 1.847 64.011 62.300 -0.226 0.000 1.024 198 V CB -0.816 30.821 31.823 -0.309 0.000 0.648 198 V HN 0.517 nan 8.190 nan 0.000 0.447 199 W N 1.512 122.693 121.300 -0.199 0.000 2.354 199 W HA -0.225 4.435 4.660 -0.000 0.000 0.315 199 W C 2.248 178.799 176.519 0.053 0.000 1.206 199 W CA 2.155 59.473 57.345 -0.045 0.000 1.290 199 W CB -0.581 28.903 29.460 0.041 0.000 1.152 199 W HN 0.373 nan 8.180 nan 0.000 0.489 200 N N 0.009 118.768 118.700 0.099 0.000 2.061 200 N HA -0.273 4.467 4.740 -0.000 0.000 0.193 200 N C 2.141 177.606 175.510 -0.074 0.000 1.030 200 N CA 1.720 54.750 53.050 -0.032 0.000 0.856 200 N CB -0.540 37.953 38.487 0.010 0.000 1.023 200 N HN 0.119 nan 8.380 nan 0.000 0.424 201 R N 1.159 121.613 120.500 -0.077 0.000 2.075 201 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 201 R C 2.117 178.344 176.300 -0.122 0.000 1.126 201 R CA 1.288 57.332 56.100 -0.093 0.000 0.963 201 R CB -0.206 30.036 30.300 -0.096 0.000 0.858 201 R HN 0.168 nan 8.270 nan 0.000 0.435 202 A N 0.818 123.543 122.820 -0.159 0.000 1.933 202 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 202 A C 1.925 179.302 177.584 -0.345 0.000 1.175 202 A CA 1.349 53.240 52.037 -0.244 0.000 0.628 202 A CB -0.813 18.005 19.000 -0.302 0.000 0.814 202 A HN 0.479 nan 8.150 nan 0.000 0.444 203 H N -0.673 118.146 119.070 -0.418 0.000 2.357 203 H HA -0.036 4.520 4.556 -0.000 0.000 0.301 203 H C 2.607 177.763 175.328 -0.287 0.000 1.082 203 H CA 1.247 57.036 56.048 -0.432 0.000 1.342 203 H CB -0.213 29.207 29.762 -0.570 0.000 1.389 203 H HN 0.554 nan 8.280 nan 0.000 0.511 204 A N 1.560 124.312 122.820 -0.112 0.000 1.883 204 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 204 A C 2.263 179.797 177.584 -0.083 0.000 1.186 204 A CA 1.881 53.865 52.037 -0.088 0.000 0.624 204 A CB -0.411 18.549 19.000 -0.067 0.000 0.822 204 A HN 0.509 nan 8.150 nan 0.000 0.444 205 E N -0.563 119.580 120.200 -0.095 0.000 2.072 205 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 205 E C 1.957 178.517 176.600 -0.066 0.000 0.985 205 E CA 1.350 57.705 56.400 -0.075 0.000 0.801 205 E CB -0.297 29.354 29.700 -0.081 0.000 0.750 205 E HN 0.659 nan 8.360 nan 0.000 0.452 206 M N -0.402 119.135 119.600 -0.105 0.000 2.557 206 M HA 0.050 4.530 4.480 -0.000 0.000 0.259 206 M C 1.188 177.486 176.300 -0.003 0.000 1.086 206 M CA 0.941 56.216 55.300 -0.042 0.000 1.096 206 M CB 0.300 32.844 32.600 -0.092 0.000 1.424 206 M HN 0.348 nan 8.290 nan 0.000 0.488 207 G N 1.758 110.517 108.800 -0.068 0.000 2.136 207 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 207 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 207 G C 0.034 174.848 174.900 -0.145 0.000 0.989 207 G CA -0.343 44.738 45.100 -0.033 0.000 0.682 207 G HN 0.466 nan 8.290 nan 0.000 0.522 208 I N 1.765 122.091 120.570 -0.408 0.000 2.352 208 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 208 I C 1.772 177.521 176.117 -0.613 0.000 1.036 208 I CA 0.336 61.035 61.300 -1.001 0.000 1.336 208 I CB 1.332 38.758 38.000 -0.956 0.000 1.407 208 I HN 0.239 nan 8.210 nan 0.000 0.497 209 T N 0.767 115.002 114.554 -0.532 0.000 3.037 209 T HA 0.113 4.463 4.350 -0.000 0.000 0.251 209 T C 0.926 175.607 174.700 -0.031 0.000 1.079 209 T CA -0.102 61.939 62.100 -0.098 0.000 1.067 209 T CB 0.198 69.135 68.868 0.115 0.000 0.948 209 T HN 0.639 nan 8.240 nan 0.000 0.496 210 G N 1.909 110.702 108.800 -0.011 0.000 2.404 210 G HA2 0.446 4.406 3.960 -0.000 0.000 0.316 210 G HA3 0.446 4.406 3.960 -0.000 0.000 0.316 210 G C 0.493 175.375 174.900 -0.030 0.000 1.074 210 G CA -0.244 44.905 45.100 0.082 0.000 0.989 210 G HN 0.362 nan 8.290 nan 0.000 0.430 211 T N -0.727 113.775 114.554 -0.087 0.000 3.182 211 T HA 0.173 4.523 4.350 -0.000 0.000 0.277 211 T C 0.007 174.705 174.700 -0.004 0.000 1.013 211 T CA -0.539 61.446 62.100 -0.192 0.000 0.900 211 T CB 0.190 68.871 68.868 -0.313 0.000 1.098 211 T HN 0.260 nan 8.240 nan 0.000 0.543 212 D N 1.289 121.588 120.400 -0.168 0.000 2.472 212 D HA 0.211 4.851 4.640 -0.000 0.000 0.237 212 D C 1.160 177.115 176.300 -0.574 0.000 1.141 212 D CA -0.113 53.551 54.000 -0.560 0.000 0.875 212 D CB 0.973 41.086 40.800 -1.145 0.000 1.192 212 D HN 0.268 nan 8.370 nan 0.000 0.450 213 I N 0.592 120.796 120.570 -0.610 0.000 2.731 213 I HA -0.026 4.144 4.170 -0.000 0.000 0.260 213 I C 0.332 176.344 176.117 -0.176 0.000 1.138 213 I CA 0.078 61.124 61.300 -0.424 0.000 1.461 213 I CB 0.058 37.697 38.000 -0.600 0.000 1.128 213 I HN 0.276 nan 8.210 nan 0.000 0.438 214 F N -0.305 119.567 119.950 -0.129 0.000 3.058 214 F HA -0.266 4.261 4.527 -0.000 0.000 0.295 214 F C 1.019 176.787 175.800 -0.053 0.000 0.875 214 F CA 0.424 58.355 58.000 -0.115 0.000 1.150 214 F CB -2.799 36.149 39.000 -0.087 0.000 1.175 214 F HN 0.252 nan 8.300 nan 0.000 0.599 215 Y N -1.557 118.811 120.300 0.114 0.000 2.544 215 Y HA 0.382 4.932 4.550 -0.000 0.000 0.286 215 Y C 1.077 177.116 175.900 0.231 0.000 1.141 215 Y CA -0.306 57.905 58.100 0.185 0.000 1.299 215 Y CB -0.466 38.002 38.460 0.013 0.000 1.030 215 Y HN 0.226 nan 8.280 nan 0.000 0.543 216 Q N 2.495 122.143 119.800 -0.253 0.000 2.263 216 Q HA 0.136 4.476 4.340 -0.000 0.000 0.289 216 Q C 0.508 176.551 176.000 0.073 0.000 1.061 216 Q CA 0.729 56.469 55.803 -0.105 0.000 0.927 216 Q CB 0.498 29.136 28.738 -0.166 0.000 1.154 216 Q HN 0.506 nan 8.270 nan 0.000 0.378 217 T N -1.464 113.115 114.554 0.043 0.000 2.882 217 T HA 0.168 4.518 4.350 -0.000 0.000 0.287 217 T C -0.033 174.652 174.700 -0.025 0.000 1.014 217 T CA -1.098 60.999 62.100 -0.006 0.000 1.049 217 T CB 0.986 69.838 68.868 -0.027 0.000 1.001 217 T HN 0.453 nan 8.240 nan 0.000 0.525 218 D N 0.470 120.848 120.400 -0.037 0.000 2.338 218 D HA 0.154 4.794 4.640 -0.000 0.000 0.255 218 D C 0.644 176.927 176.300 -0.029 0.000 1.237 218 D CA -0.161 53.817 54.000 -0.036 0.000 0.883 218 D CB 0.880 41.664 40.800 -0.027 0.000 1.087 218 D HN 0.594 nan 8.370 nan 0.000 0.485 219 K N 2.331 122.715 120.400 -0.027 0.000 2.400 219 K HA 0.053 4.373 4.320 -0.000 0.000 0.194 219 K C 1.171 177.763 176.600 -0.014 0.000 1.033 219 K CA 0.191 56.467 56.287 -0.017 0.000 1.021 219 K CB 0.218 32.710 32.500 -0.013 0.000 0.808 219 K HN 0.444 nan 8.250 nan 0.000 0.505 220 N N 0.406 119.097 118.700 -0.015 0.000 2.453 220 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 220 N C -0.123 175.380 175.510 -0.011 0.000 1.041 220 N CA 0.469 53.512 53.050 -0.011 0.000 0.900 220 N CB 0.147 38.628 38.487 -0.010 0.000 0.961 220 N HN 0.072 nan 8.380 nan 0.000 0.443 221 I N 1.093 121.654 120.570 -0.015 0.000 2.321 221 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 221 I C -0.367 175.739 176.117 -0.019 0.000 0.998 221 I CA -0.589 60.701 61.300 -0.017 0.000 1.227 221 I CB 1.381 39.368 38.000 -0.021 0.000 1.368 221 I HN -0.159 nan 8.210 nan 0.000 0.466 222 K N 6.308 126.695 120.400 -0.022 0.000 2.159 222 K HA 0.585 4.905 4.320 -0.000 0.000 0.266 222 K C -0.724 175.851 176.600 -0.043 0.000 0.975 222 K CA -0.430 55.840 56.287 -0.029 0.000 0.865 222 K CB 1.528 34.010 32.500 -0.030 0.000 1.087 222 K HN 0.436 nan 8.250 nan 0.000 0.446 223 L N 2.394 123.583 121.223 -0.057 0.000 2.453 223 L HA 0.182 4.522 4.340 -0.000 0.000 0.261 223 L C 0.508 177.298 176.870 -0.133 0.000 1.179 223 L CA -0.596 54.194 54.840 -0.082 0.000 0.813 223 L CB 0.524 42.540 42.059 -0.072 0.000 1.110 223 L HN 0.768 nan 8.230 nan 0.000 0.466 224 D N 0.243 120.568 120.400 -0.125 0.000 2.398 224 D HA 0.074 4.714 4.640 -0.000 0.000 0.247 224 D C 0.800 176.940 176.300 -0.267 0.000 1.227 224 D CA -0.418 53.494 54.000 -0.146 0.000 0.980 224 D CB 0.566 41.316 40.800 -0.083 0.000 1.106 224 D HN 0.367 nan 8.370 nan 0.000 0.493 225 R N -0.517 119.844 120.500 -0.232 0.000 2.193 225 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 225 R C 0.966 177.112 176.300 -0.256 0.000 1.110 225 R CA 0.709 56.626 56.100 -0.306 0.000 0.988 225 R CB -0.580 29.632 30.300 -0.146 0.000 0.871 225 R HN 0.343 nan 8.270 nan 0.000 0.458 226 N N 0.484 119.118 118.700 -0.111 0.000 2.515 226 N HA -0.069 4.671 4.740 -0.000 0.000 0.191 226 N C -0.737 174.860 175.510 0.145 0.000 1.182 226 N CA 0.060 53.135 53.050 0.041 0.000 0.879 226 N CB -0.131 38.370 38.487 0.024 0.000 0.984 226 N HN 0.212 nan 8.380 nan 0.000 0.453 227 Y N -1.393 118.903 120.300 -0.007 0.000 3.491 227 Y HA -0.362 4.188 4.550 -0.000 0.000 0.215 227 Y C 0.252 176.142 175.900 -0.016 0.000 1.219 227 Y CA 0.717 58.810 58.100 -0.011 0.000 1.485 227 Y CB -1.826 36.628 38.460 -0.010 0.000 1.450 227 Y HN 0.028 nan 8.280 nan 0.000 0.603 228 K N -0.358 120.054 120.400 0.021 0.000 2.352 228 K HA 0.679 4.999 4.320 -0.000 0.000 0.240 228 K C -0.146 176.439 176.600 -0.025 0.000 1.017 228 K CA -1.335 54.957 56.287 0.009 0.000 0.851 228 K CB 1.567 34.073 32.500 0.010 0.000 1.261 228 K HN -0.056 nan 8.250 nan 0.000 0.451 229 L N 2.653 123.858 121.223 -0.031 0.000 2.540 229 L HA 0.060 4.400 4.340 -0.000 0.000 0.276 229 L C 0.577 177.429 176.870 -0.029 0.000 1.212 229 L CA 0.175 54.992 54.840 -0.039 0.000 0.893 229 L CB -0.022 42.002 42.059 -0.057 0.000 1.138 229 L HN 0.391 nan 8.230 nan 0.000 0.491 230 R N 4.269 124.756 120.500 -0.022 0.000 2.756 230 R HA -0.007 4.333 4.340 -0.000 0.000 0.264 230 R C -1.413 174.900 176.300 0.022 0.000 1.026 230 R CA -1.197 54.901 56.100 -0.002 0.000 1.121 230 R CB -0.086 30.215 30.300 0.002 0.000 0.999 230 R HN 0.426 nan 8.270 nan 0.000 0.449 231 P HA -0.207 nan 4.420 nan 0.000 0.218 231 P C 0.551 177.975 177.300 0.207 0.000 1.148 231 P CA 1.313 64.491 63.100 0.131 0.000 0.822 231 P CB 0.093 31.874 31.700 0.134 0.000 0.784 232 E N -0.532 119.745 120.200 0.128 0.000 2.472 232 E HA -0.128 4.222 4.350 -0.000 0.000 0.200 232 E C 0.541 177.218 176.600 0.128 0.000 1.046 232 E CA 0.886 57.365 56.400 0.132 0.000 0.871 232 E CB -0.797 28.945 29.700 0.069 0.000 0.806 232 E HN 0.326 nan 8.360 nan 0.000 0.533 233 D N 1.054 121.501 120.400 0.080 0.000 2.398 233 D HA 0.040 4.680 4.640 -0.000 0.000 0.210 233 D C 1.037 177.336 176.300 -0.003 0.000 1.094 233 D CA 0.055 54.079 54.000 0.040 0.000 0.839 233 D CB 0.257 41.060 40.800 0.006 0.000 0.963 233 D HN 0.375 nan 8.370 nan 0.000 0.506 234 R N -0.317 120.145 120.500 -0.064 0.000 2.515 234 R HA 0.222 4.562 4.340 -0.000 0.000 0.294 234 R C -0.497 175.453 176.300 -0.583 0.000 1.021 234 R CA -0.289 55.636 56.100 -0.292 0.000 1.081 234 R CB -0.315 29.771 30.300 -0.356 0.000 1.263 234 R HN -0.064 nan 8.270 nan 0.000 0.557 235 Y N 0.180 120.506 120.300 0.044 0.000 2.499 235 Y HA 0.468 5.018 4.550 -0.000 0.000 0.347 235 Y C -0.101 175.837 175.900 0.062 0.000 0.987 235 Y CA -1.625 56.509 58.100 0.056 0.000 1.044 235 Y CB 1.611 40.101 38.460 0.049 0.000 1.245 235 Y HN -0.122 nan 8.280 nan 0.000 0.461 236 I N 2.168 122.874 120.570 0.227 0.000 2.412 236 I HA 0.274 4.444 4.170 -0.000 0.000 0.296 236 I C -0.414 175.807 176.117 0.173 0.000 0.987 236 I CA -1.195 60.211 61.300 0.176 0.000 1.180 236 I CB 1.633 39.732 38.000 0.166 0.000 1.340 236 I HN 0.611 nan 8.210 nan 0.000 0.455 237 Q N 4.161 124.032 119.800 0.118 0.000 2.303 237 Q HA 0.401 4.741 4.340 -0.000 0.000 0.257 237 Q C -0.253 175.773 176.000 0.042 0.000 0.941 237 Q CA -0.378 55.465 55.803 0.068 0.000 0.931 237 Q CB 1.014 29.773 28.738 0.034 0.000 1.215 237 Q HN 0.798 nan 8.270 nan 0.000 0.437 238 T N -0.143 114.417 114.554 0.010 0.000 2.899 238 T HA 0.224 4.574 4.350 -0.000 0.000 0.284 238 T C 0.875 175.500 174.700 -0.125 0.000 1.004 238 T CA -0.311 61.753 62.100 -0.060 0.000 1.043 238 T CB 1.274 70.046 68.868 -0.159 0.000 1.013 238 T HN 0.800 nan 8.240 nan 0.000 0.518 239 E N 1.065 121.162 120.200 -0.171 0.000 2.077 239 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 239 E C 1.561 177.967 176.600 -0.324 0.000 0.989 239 E CA 1.163 57.437 56.400 -0.210 0.000 0.800 239 E CB 0.046 29.629 29.700 -0.195 0.000 0.746 239 E HN 0.751 nan 8.360 nan 0.000 0.452 240 K N -1.526 118.525 120.400 -0.581 0.000 2.425 240 K HA 0.090 4.410 4.320 -0.000 0.000 0.201 240 K C 0.446 176.527 176.600 -0.865 0.000 1.128 240 K CA 0.018 55.800 56.287 -0.842 0.000 1.000 240 K CB 0.593 32.345 32.500 -1.247 0.000 0.961 240 K HN 0.122 nan 8.250 nan 0.000 0.555 241 Y N 0.349 120.500 120.300 -0.249 0.000 2.531 241 Y HA 0.337 4.887 4.550 -0.000 0.000 0.249 241 Y C 0.889 176.766 175.900 -0.039 0.000 1.168 241 Y CA -0.212 57.791 58.100 -0.162 0.000 1.226 241 Y CB 0.896 39.181 38.460 -0.291 0.000 1.177 241 Y HN 0.112 nan 8.280 nan 0.000 0.527 242 G N 0.904 109.722 108.800 0.030 0.000 2.660 242 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.247 242 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.247 242 G C -0.575 174.366 174.900 0.068 0.000 1.328 242 G CA -1.109 44.024 45.100 0.055 0.000 0.884 242 G HN 0.138 nan 8.290 nan 0.000 0.531 243 R N -0.071 120.477 120.500 0.080 0.000 2.528 243 R HA 0.669 5.009 4.340 -0.000 0.000 0.271 243 R C 0.005 176.443 176.300 0.230 0.000 1.056 243 R CA -0.664 55.515 56.100 0.132 0.000 1.117 243 R CB 0.861 31.197 30.300 0.060 0.000 1.085 243 R HN 0.481 nan 8.270 nan 0.000 0.530 244 R N 1.421 122.094 120.500 0.289 0.000 2.575 244 R HA 0.180 4.520 4.340 -0.000 0.000 0.293 244 R C -0.694 175.772 176.300 0.277 0.000 0.983 244 R CA -0.732 55.548 56.100 0.301 0.000 0.887 244 R CB 1.910 32.370 30.300 0.266 0.000 1.184 244 R HN 0.669 nan 8.270 nan 0.000 0.445 245 E N 3.552 123.878 120.200 0.211 0.000 2.360 245 E HA 0.241 4.591 4.350 -0.000 0.000 0.269 245 E C -0.067 176.503 176.600 -0.050 0.000 1.022 245 E CA -0.201 56.142 56.400 -0.096 0.000 0.887 245 E CB 0.713 30.360 29.700 -0.088 0.000 0.990 245 E HN 0.492 nan 8.360 nan 0.000 0.426 246 I N 0.303 120.799 120.570 -0.124 0.000 3.108 246 I HA 0.334 4.504 4.170 -0.000 0.000 0.312 246 I C 0.362 176.443 176.117 -0.060 0.000 1.095 246 I CA -0.928 60.353 61.300 -0.031 0.000 1.000 246 I CB 1.864 39.880 38.000 0.026 0.000 1.229 246 I HN 0.392 nan 8.210 nan 0.000 0.454 247 Q N 1.456 121.250 119.800 -0.009 0.000 2.250 247 Q HA 0.260 4.600 4.340 -0.000 0.000 0.200 247 Q C -0.112 175.854 176.000 -0.057 0.000 0.941 247 Q CA 1.359 57.153 55.803 -0.016 0.000 0.872 247 Q CB 0.440 29.199 28.738 0.035 0.000 0.965 247 Q HN 0.660 nan 8.270 nan 0.000 0.480 248 K N -0.470 119.875 120.400 -0.091 0.000 2.557 248 K HA 0.354 4.674 4.320 -0.000 0.000 0.261 248 K C -1.469 174.949 176.600 -0.304 0.000 0.932 248 K CA -0.742 55.397 56.287 -0.248 0.000 0.829 248 K CB 1.015 33.256 32.500 -0.432 0.000 1.358 248 K HN -0.189 nan 8.250 nan 0.000 0.430 249 R N 3.202 123.531 120.500 -0.285 0.000 2.198 249 R HA 0.255 4.595 4.340 -0.000 0.000 0.339 249 R C -1.031 175.139 176.300 -0.218 0.000 1.020 249 R CA -0.406 55.593 56.100 -0.168 0.000 0.864 249 R CB -0.010 30.242 30.300 -0.079 0.000 1.105 249 R HN 0.455 nan 8.270 nan 0.000 0.463 250 Y N 0.406 120.719 120.300 0.021 0.000 2.387 250 Y HA 0.095 4.645 4.550 -0.000 0.000 0.330 250 Y C 1.813 177.694 175.900 -0.031 0.000 1.133 250 Y CA -0.674 57.438 58.100 0.020 0.000 1.152 250 Y CB 1.463 39.958 38.460 0.058 0.000 1.215 250 Y HN 0.583 nan 8.280 nan 0.000 0.466 251 E N 1.146 121.381 120.200 0.058 0.000 2.118 251 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 251 E C -0.478 175.947 176.600 -0.292 0.000 0.992 251 E CA 1.267 57.563 56.400 -0.174 0.000 0.804 251 E CB -0.019 29.477 29.700 -0.341 0.000 0.741 251 E HN 0.765 nan 8.360 nan 0.000 0.458 252 H N 0.327 119.471 119.070 0.124 0.000 2.643 252 H HA 0.196 4.752 4.556 -0.000 0.000 0.259 252 H C 0.462 175.783 175.328 -0.011 0.000 1.298 252 H CA -0.444 55.627 56.048 0.038 0.000 1.301 252 H CB 1.052 30.815 29.762 0.002 0.000 1.422 252 H HN 0.142 nan 8.280 nan 0.000 0.521 253 Q N 1.278 121.158 119.800 0.134 0.000 2.084 253 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 253 Q C 1.326 177.376 176.000 0.084 0.000 0.978 253 Q CA 1.374 57.260 55.803 0.138 0.000 0.844 253 Q CB 0.001 28.835 28.738 0.159 0.000 0.898 253 Q HN 0.583 nan 8.270 nan 0.000 0.426 254 F N 1.973 121.908 119.950 -0.025 0.000 2.084 254 F HA -0.188 4.339 4.527 -0.000 0.000 0.296 254 F C 2.090 177.795 175.800 -0.159 0.000 1.111 254 F CA 1.658 59.630 58.000 -0.046 0.000 1.224 254 F CB -0.182 38.816 39.000 -0.003 0.000 0.991 254 F HN -0.050 nan 8.300 nan 0.000 0.471 255 Q N 0.426 119.911 119.800 -0.525 0.000 2.170 255 Q HA -0.043 4.297 4.340 -0.000 0.000 0.203 255 Q C 2.246 177.834 176.000 -0.687 0.000 0.976 255 Q CA 1.657 56.939 55.803 -0.868 0.000 0.858 255 Q CB -0.669 27.106 28.738 -1.605 0.000 0.907 255 Q HN 0.501 nan 8.270 nan 0.000 0.433 256 A N -0.589 121.929 122.820 -0.504 0.000 2.168 256 A HA 0.258 4.578 4.320 -0.000 0.000 0.215 256 A C 1.621 178.970 177.584 -0.393 0.000 1.152 256 A CA 1.054 52.797 52.037 -0.491 0.000 0.716 256 A CB -0.504 17.937 19.000 -0.932 0.000 0.794 256 A HN 0.469 nan 8.150 nan 0.000 0.465 257 G N -1.870 106.734 108.800 -0.327 0.000 2.176 257 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.232 257 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.232 257 G C 0.713 175.539 174.900 -0.124 0.000 0.986 257 G CA 0.495 45.455 45.100 -0.233 0.000 0.643 257 G HN 0.559 nan 8.290 nan 0.000 0.522 258 S N 0.042 115.711 115.700 -0.052 0.000 2.763 258 S HA 0.477 4.947 4.470 -0.000 0.000 0.237 258 S C 1.081 175.735 174.600 0.091 0.000 0.966 258 S CA 0.239 58.486 58.200 0.078 0.000 1.017 258 S CB -0.176 63.168 63.200 0.240 0.000 0.780 258 S HN 0.478 nan 8.310 nan 0.000 0.476 259 L N 0.771 122.025 121.223 0.051 0.000 3.524 259 L HA 0.371 4.711 4.340 -0.000 0.000 0.337 259 L C -0.749 176.076 176.870 -0.076 0.000 1.330 259 L CA 0.067 54.989 54.840 0.136 0.000 0.966 259 L CB 0.407 42.675 42.059 0.348 0.000 1.395 259 L HN 0.182 nan 8.230 nan 0.000 0.616 260 L N 0.233 121.268 121.223 -0.313 0.000 2.400 260 L HA 0.566 4.906 4.340 -0.000 0.000 0.264 260 L C -2.060 174.389 176.870 -0.703 0.000 1.061 260 L CA -1.794 52.582 54.840 -0.774 0.000 0.799 260 L CB 0.556 42.280 42.059 -0.558 0.000 1.240 260 L HN -0.154 nan 8.230 nan 0.000 0.461 261 P HA 0.140 nan 4.420 nan 0.000 0.277 261 P C -0.483 176.387 177.300 -0.718 0.000 1.271 261 P CA -0.413 62.002 63.100 -1.141 0.000 0.795 261 P CB 0.587 31.614 31.700 -1.121 0.000 1.101 262 D N -0.537 119.362 120.400 -0.834 0.000 2.144 262 D HA -0.007 4.633 4.640 -0.000 0.000 0.200 262 D C 0.670 176.634 176.300 -0.561 0.000 0.978 262 D CA 1.590 54.988 54.000 -1.002 0.000 0.833 262 D CB -0.061 39.831 40.800 -1.513 0.000 0.961 262 D HN 0.306 nan 8.370 nan 0.000 0.470 263 I N 0.742 121.123 120.570 -0.315 0.000 2.498 263 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 263 I C -0.848 175.313 176.117 0.073 0.000 1.032 263 I CA -0.674 60.599 61.300 -0.044 0.000 1.073 263 I CB 2.976 40.988 38.000 0.019 0.000 1.251 263 I HN -0.193 nan 8.210 nan 0.000 0.426 264 L N 7.068 128.331 121.223 0.067 0.000 2.325 264 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 264 L C -1.153 175.667 176.870 -0.083 0.000 1.004 264 L CA -0.624 54.166 54.840 -0.083 0.000 0.823 264 L CB 1.103 43.095 42.059 -0.111 0.000 1.236 264 L HN 0.434 nan 8.230 nan 0.000 0.415 265 I N 4.710 125.188 120.570 -0.153 0.000 2.377 265 I HA 0.364 4.534 4.170 -0.000 0.000 0.293 265 I C -0.258 175.720 176.117 -0.232 0.000 0.987 265 I CA -0.499 60.728 61.300 -0.122 0.000 1.185 265 I CB 1.537 39.465 38.000 -0.120 0.000 1.341 265 I HN 0.607 nan 8.210 nan 0.000 0.455 266 K N 5.125 125.415 120.400 -0.184 0.000 2.507 266 K HA 0.364 4.684 4.320 -0.000 0.000 0.253 266 K C 0.072 176.582 176.600 -0.151 0.000 0.969 266 K CA -0.383 55.782 56.287 -0.204 0.000 0.908 266 K CB 1.127 33.520 32.500 -0.179 0.000 1.127 266 K HN 0.828 nan 8.250 nan 0.000 0.437 267 T N 1.061 115.509 114.554 -0.176 0.000 2.766 267 T HA 0.211 4.561 4.350 -0.000 0.000 0.295 267 T C -1.720 172.952 174.700 -0.045 0.000 1.024 267 T CA -1.302 60.730 62.100 -0.114 0.000 1.018 267 T CB 0.784 69.595 68.868 -0.094 0.000 1.002 267 T HN 0.326 nan 8.240 nan 0.000 0.532 268 P HA -0.057 nan 4.420 nan 0.000 0.221 268 P C 1.115 178.412 177.300 -0.005 0.000 1.145 268 P CA 0.938 64.041 63.100 0.004 0.000 0.795 268 P CB -0.026 31.688 31.700 0.022 0.000 0.775 269 Q N -1.575 118.222 119.800 -0.005 0.000 2.444 269 Q HA 0.090 4.430 4.340 -0.000 0.000 0.206 269 Q C 0.217 176.190 176.000 -0.045 0.000 0.948 269 Q CA 0.299 56.093 55.803 -0.014 0.000 0.946 269 Q CB -0.822 27.918 28.738 0.004 0.000 1.027 269 Q HN 0.252 nan 8.270 nan 0.000 0.513 270 N N -0.334 118.326 118.700 -0.067 0.000 2.937 270 N HA -0.126 4.614 4.740 -0.000 0.000 0.248 270 N C -1.421 174.001 175.510 -0.147 0.000 1.069 270 N CA 0.217 53.206 53.050 -0.102 0.000 0.822 270 N CB -0.380 38.055 38.487 -0.087 0.000 1.122 270 N HN 0.214 nan 8.380 nan 0.000 0.554 271 D N 0.894 121.203 120.400 -0.151 0.000 2.302 271 D HA 0.234 4.874 4.640 -0.000 0.000 0.248 271 D C 0.374 176.456 176.300 -0.363 0.000 1.094 271 D CA 0.189 54.054 54.000 -0.225 0.000 0.897 271 D CB 0.882 41.595 40.800 -0.145 0.000 1.200 271 D HN 0.071 nan 8.370 nan 0.000 0.429 272 I N 2.354 122.620 120.570 -0.507 0.000 2.354 272 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 272 I C -0.034 175.571 176.117 -0.854 0.000 0.989 272 I CA -0.465 60.467 61.300 -0.613 0.000 1.188 272 I CB 0.809 38.461 38.000 -0.581 0.000 1.342 272 I HN 0.240 nan 8.210 nan 0.000 0.457 273 H N 5.525 124.320 119.070 -0.458 0.000 2.572 273 H HA 0.621 5.177 4.556 -0.000 0.000 0.359 273 H C -1.107 174.019 175.328 -0.337 0.000 1.134 273 H CA -0.359 55.513 56.048 -0.294 0.000 1.187 273 H CB 1.932 31.586 29.762 -0.180 0.000 1.597 273 H HN 0.268 nan 8.280 nan 0.000 0.524 274 F N 0.519 120.523 119.950 0.089 0.000 2.522 274 F HA 0.615 5.142 4.527 -0.000 0.000 0.324 274 F C 0.228 176.048 175.800 0.033 0.000 1.077 274 F CA -0.499 57.508 58.000 0.012 0.000 0.944 274 F CB 2.330 41.332 39.000 0.004 0.000 1.175 274 F HN 0.376 nan 8.300 nan 0.000 0.468 275 S N 1.454 117.257 115.700 0.171 0.000 2.536 275 S HA 0.628 5.098 4.470 -0.000 0.000 0.271 275 S C -1.915 172.560 174.600 -0.208 0.000 1.134 275 S CA -0.458 57.776 58.200 0.057 0.000 0.897 275 S CB 0.716 63.998 63.200 0.137 0.000 1.094 275 S HN 0.387 nan 8.310 nan 0.000 0.473 276 Y N 2.060 122.236 120.300 -0.206 0.000 2.360 276 Y HA 0.511 5.061 4.550 -0.000 0.000 0.337 276 Y C 0.979 176.737 175.900 -0.237 0.000 1.039 276 Y CA -0.634 57.252 58.100 -0.356 0.000 1.109 276 Y CB 1.102 39.106 38.460 -0.760 0.000 1.201 276 Y HN 0.502 nan 8.280 nan 0.000 0.458 277 R N 2.930 123.411 120.500 -0.030 0.000 2.615 277 R HA 0.467 4.807 4.340 -0.000 0.000 0.270 277 R C -1.303 175.120 176.300 0.204 0.000 1.081 277 R CA -0.286 55.784 56.100 -0.049 0.000 1.154 277 R CB 0.561 30.785 30.300 -0.127 0.000 1.063 277 R HN 0.650 nan 8.270 nan 0.000 0.519 278 F N -1.825 118.181 119.950 0.094 0.000 2.631 278 F HA 0.557 5.084 4.527 0.000 0.000 0.308 278 F C -0.618 175.236 175.800 0.089 0.000 1.097 278 F CA -1.639 56.447 58.000 0.142 0.000 0.952 278 F CB 0.937 40.085 39.000 0.247 0.000 1.307 278 F HN 0.522 nan 8.300 nan 0.000 0.450 279 A N 1.556 124.506 122.820 0.218 0.000 2.563 279 A HA 0.391 4.711 4.320 -0.000 0.000 0.256 279 A C 1.302 178.965 177.584 0.132 0.000 1.056 279 A CA 0.831 52.942 52.037 0.123 0.000 0.775 279 A CB -1.422 17.654 19.000 0.126 0.000 0.973 279 A HN 2.505 nan 8.150 nan 0.000 0.516 280 G N 2.862 111.674 108.800 0.021 0.000 2.225 280 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.264 280 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.264 280 G C -0.221 174.633 174.900 -0.076 0.000 1.060 280 G CA 0.522 45.632 45.100 0.016 0.000 0.833 280 G HN 1.394 nan 8.290 nan 0.000 0.498 281 D N -1.064 119.121 120.400 -0.358 0.000 2.478 281 D HA 0.662 5.302 4.640 -0.000 0.000 0.269 281 D C 1.700 177.875 176.300 -0.208 0.000 1.232 281 D CA 0.119 53.751 54.000 -0.612 0.000 1.059 281 D CB 0.122 40.114 40.800 -1.347 0.000 1.104 281 D HN 0.677 nan 8.370 nan 0.000 0.566 282 A N -0.977 121.774 122.820 -0.114 0.000 2.084 282 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 282 A C 1.358 178.821 177.584 -0.203 0.000 1.161 282 A CA 1.202 53.188 52.037 -0.084 0.000 0.653 282 A CB -1.091 17.898 19.000 -0.019 0.000 0.802 282 A HN 0.604 nan 8.150 nan 0.000 0.457 283 Y N -0.703 119.593 120.300 -0.006 0.000 2.607 283 Y HA 0.498 5.048 4.550 -0.000 0.000 0.266 283 Y C 1.298 177.212 175.900 0.022 0.000 1.178 283 Y CA -0.399 57.747 58.100 0.077 0.000 1.226 283 Y CB -0.158 38.448 38.460 0.242 0.000 1.144 283 Y HN 0.306 nan 8.280 nan 0.000 0.528 284 A N 0.816 123.655 122.820 0.032 0.000 2.580 284 A HA -0.050 4.270 4.320 -0.000 0.000 0.244 284 A C 0.842 178.461 177.584 0.060 0.000 1.045 284 A CA 0.635 52.682 52.037 0.017 0.000 0.761 284 A CB -0.689 18.304 19.000 -0.012 0.000 0.962 284 A HN 0.840 nan 8.150 nan 0.000 0.512 285 N N -0.409 118.336 118.700 0.074 0.000 2.713 285 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 285 N C -0.380 175.211 175.510 0.134 0.000 1.117 285 N CA 1.885 54.990 53.050 0.091 0.000 0.770 285 N CB -1.112 37.410 38.487 0.058 0.000 1.137 285 N HN 0.815 nan 8.380 nan 0.000 0.566 286 K N 0.790 121.315 120.400 0.209 0.000 2.110 286 K HA 0.377 4.697 4.320 -0.000 0.000 0.263 286 K C 0.278 177.116 176.600 0.397 0.000 0.975 286 K CA -0.764 55.694 56.287 0.285 0.000 0.895 286 K CB 1.084 33.790 32.500 0.343 0.000 1.060 286 K HN 0.015 nan 8.250 nan 0.000 0.448 287 R N 1.425 122.100 120.500 0.293 0.000 2.500 287 R HA 0.075 4.415 4.340 -0.000 0.000 0.275 287 R C 1.146 177.521 176.300 0.125 0.000 1.051 287 R CA -0.172 56.072 56.100 0.240 0.000 1.088 287 R CB 0.250 30.637 30.300 0.146 0.000 1.063 287 R HN 0.661 nan 8.270 nan 0.000 0.511 288 F N 2.592 122.452 119.950 -0.150 0.000 2.087 288 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 288 F C 1.529 177.146 175.800 -0.305 0.000 1.100 288 F CA 1.992 59.593 58.000 -0.664 0.000 1.226 288 F CB 0.117 38.839 39.000 -0.464 0.000 0.983 288 F HN 0.553 nan 8.300 nan 0.000 0.479 289 E N 0.321 120.379 120.200 -0.236 0.000 2.171 289 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 289 E C 2.127 178.587 176.600 -0.232 0.000 0.997 289 E CA 1.559 57.811 56.400 -0.247 0.000 0.810 289 E CB -0.447 29.231 29.700 -0.037 0.000 0.738 289 E HN 0.675 nan 8.360 nan 0.000 0.467 290 E N -0.697 119.437 120.200 -0.110 0.000 2.072 290 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 290 E C 1.745 178.340 176.600 -0.008 0.000 0.985 290 E CA 0.744 57.151 56.400 0.013 0.000 0.801 290 E CB -0.158 29.649 29.700 0.178 0.000 0.750 290 E HN 0.310 nan 8.360 nan 0.000 0.452 291 F N 1.982 121.700 119.950 -0.387 0.000 2.102 291 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 291 F C 2.192 177.677 175.800 -0.525 0.000 1.105 291 F CA 2.116 59.716 58.000 -0.667 0.000 1.239 291 F CB -0.334 38.022 39.000 -1.073 0.000 0.991 291 F HN 0.052 nan 8.300 nan 0.000 0.474 292 E N 0.225 119.969 120.200 -0.759 0.000 2.070 292 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 292 E C 2.406 178.763 176.600 -0.406 0.000 1.004 292 E CA 1.732 57.717 56.400 -0.691 0.000 0.805 292 E CB -0.247 28.972 29.700 -0.801 0.000 0.744 292 E HN 0.443 nan 8.360 nan 0.000 0.451 293 R N -0.370 119.954 120.500 -0.292 0.000 2.115 293 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 293 R C 2.325 178.527 176.300 -0.164 0.000 1.111 293 R CA 1.033 57.029 56.100 -0.174 0.000 0.976 293 R CB -0.169 30.066 30.300 -0.107 0.000 0.870 293 R HN 0.231 nan 8.270 nan 0.000 0.445 294 A N 0.782 123.490 122.820 -0.186 0.000 2.016 294 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 294 A C 1.929 179.365 177.584 -0.246 0.000 1.162 294 A CA 0.771 52.715 52.037 -0.155 0.000 0.662 294 A CB -0.116 18.868 19.000 -0.027 0.000 0.812 294 A HN 0.071 nan 8.150 nan 0.000 0.450 295 I N 0.794 121.135 120.570 -0.381 0.000 2.286 295 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 295 I C 2.376 178.429 176.117 -0.107 0.000 1.104 295 I CA 1.981 63.113 61.300 -0.280 0.000 1.397 295 I CB -0.971 36.768 38.000 -0.435 0.000 1.072 295 I HN 0.553 nan 8.210 nan 0.000 0.417 296 K N -0.176 120.145 120.400 -0.131 0.000 2.243 296 K HA 0.008 4.328 4.320 -0.000 0.000 0.201 296 K C 1.875 178.431 176.600 -0.072 0.000 1.051 296 K CA 1.021 57.272 56.287 -0.061 0.000 0.970 296 K CB -0.653 31.814 32.500 -0.055 0.000 0.755 296 K HN 0.043 nan 8.250 nan 0.000 0.465 297 T N 2.062 116.552 114.554 -0.107 0.000 2.652 297 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 297 T C 1.813 176.414 174.700 -0.165 0.000 1.039 297 T CA 1.846 63.878 62.100 -0.113 0.000 1.153 297 T CB -0.140 68.664 68.868 -0.106 0.000 0.863 297 T HN 0.353 nan 8.240 nan 0.000 0.428 298 K N -0.584 119.656 120.400 -0.267 0.000 2.057 298 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 298 K C 1.610 177.870 176.600 -0.567 0.000 1.049 298 K CA 1.509 57.494 56.287 -0.503 0.000 0.931 298 K CB -0.047 31.970 32.500 -0.805 0.000 0.714 298 K HN 0.420 nan 8.250 nan 0.000 0.440 299 Y N -1.333 118.912 120.300 -0.091 0.000 2.444 299 Y HA 0.313 4.863 4.550 -0.000 0.000 0.252 299 Y C 0.502 176.373 175.900 -0.048 0.000 1.091 299 Y CA 0.265 58.323 58.100 -0.070 0.000 1.276 299 Y CB 1.692 40.106 38.460 -0.076 0.000 1.170 299 Y HN 0.167 nan 8.280 nan 0.000 0.517 300 G N -0.178 108.664 108.800 0.071 0.000 2.627 300 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.680 300 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.680 300 G C 0.437 175.355 174.900 0.030 0.000 1.341 300 G CA -0.310 44.815 45.100 0.042 0.000 0.835 300 G HN 0.233 nan 8.290 nan 0.000 0.643 301 S N -0.558 115.148 115.700 0.010 0.000 2.515 301 S HA 0.033 4.503 4.470 -0.000 0.000 0.231 301 S C 1.105 175.713 174.600 0.013 0.000 0.987 301 S CA 1.651 59.853 58.200 0.003 0.000 0.936 301 S CB 0.229 63.427 63.200 -0.004 0.000 0.766 301 S HN 0.474 nan 8.310 nan 0.000 0.528 302 D N 1.883 122.295 120.400 0.020 0.000 2.340 302 D HA 0.140 4.780 4.640 -0.000 0.000 0.220 302 D C -0.012 176.302 176.300 0.024 0.000 1.039 302 D CA 0.278 54.292 54.000 0.022 0.000 0.866 302 D CB -0.104 40.708 40.800 0.019 0.000 0.913 302 D HN 0.345 nan 8.370 nan 0.000 0.523 303 T N 1.202 115.772 114.554 0.026 0.000 2.928 303 T HA 0.067 4.417 4.350 -0.000 0.000 0.305 303 T C 0.494 175.209 174.700 0.024 0.000 1.035 303 T CA 0.184 62.294 62.100 0.016 0.000 1.145 303 T CB 1.092 69.977 68.868 0.030 0.000 0.963 303 T HN 0.021 nan 8.240 nan 0.000 0.545 304 E N 1.824 122.035 120.200 0.019 0.000 2.204 304 E HA 0.491 4.841 4.350 -0.000 0.000 0.276 304 E C -0.482 176.160 176.600 0.069 0.000 0.974 304 E CA -0.544 55.891 56.400 0.059 0.000 0.815 304 E CB 1.351 31.094 29.700 0.072 0.000 1.119 304 E HN 0.492 nan 8.360 nan 0.000 0.393 305 I N 3.357 124.011 120.570 0.141 0.000 2.436 305 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 305 I C -0.520 175.720 176.117 0.205 0.000 1.010 305 I CA -1.016 60.404 61.300 0.200 0.000 1.098 305 I CB 1.159 39.378 38.000 0.365 0.000 1.266 305 I HN 0.123 nan 8.210 nan 0.000 0.434 306 K N 6.483 126.981 120.400 0.162 0.000 2.182 306 K HA 0.656 4.976 4.320 -0.000 0.000 0.262 306 K C -1.131 175.567 176.600 0.164 0.000 0.957 306 K CA -0.929 55.450 56.287 0.154 0.000 0.842 306 K CB 2.344 34.909 32.500 0.109 0.000 1.099 306 K HN 0.256 nan 8.250 nan 0.000 0.438 307 L N 1.868 123.201 121.223 0.183 0.000 2.349 307 L HA 0.384 4.724 4.340 -0.000 0.000 0.278 307 L C 0.262 177.292 176.870 0.267 0.000 0.996 307 L CA -0.673 54.321 54.840 0.256 0.000 0.825 307 L CB 1.394 43.590 42.059 0.229 0.000 1.243 307 L HN 0.548 nan 8.230 nan 0.000 0.412 308 K N 1.391 121.953 120.400 0.270 0.000 2.401 308 K HA 0.253 4.573 4.320 -0.000 0.000 0.278 308 K C 0.248 177.021 176.600 0.289 0.000 1.018 308 K CA 0.080 56.483 56.287 0.193 0.000 0.981 308 K CB 0.732 33.263 32.500 0.051 0.000 0.933 308 K HN 0.653 nan 8.250 nan 0.000 0.477 309 S N 2.755 118.561 115.700 0.177 0.000 2.646 309 S HA 0.162 4.632 4.470 -0.000 0.000 0.276 309 S C 0.648 175.322 174.600 0.123 0.000 1.222 309 S CA -0.484 57.816 58.200 0.166 0.000 1.014 309 S CB 1.061 64.378 63.200 0.195 0.000 0.991 309 S HN 0.686 nan 8.310 nan 0.000 0.533 310 K N 1.270 121.732 120.400 0.103 0.000 2.360 310 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 310 K C 2.064 178.710 176.600 0.076 0.000 1.046 310 K CA 1.518 57.855 56.287 0.083 0.000 0.940 310 K CB -0.200 32.330 32.500 0.050 0.000 0.748 310 K HN 0.701 nan 8.250 nan 0.000 0.465 311 S N -1.211 114.536 115.700 0.077 0.000 2.470 311 S HA 0.078 4.548 4.470 -0.000 0.000 0.225 311 S C 1.597 176.251 174.600 0.089 0.000 1.006 311 S CA 0.630 58.887 58.200 0.095 0.000 0.934 311 S CB 0.360 63.614 63.200 0.091 0.000 0.778 311 S HN 0.433 nan 8.310 nan 0.000 0.517 312 G N 0.979 109.801 108.800 0.037 0.000 2.278 312 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.210 312 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.210 312 G C 0.043 174.893 174.900 -0.084 0.000 1.000 312 G CA -0.233 44.861 45.100 -0.011 0.000 0.635 312 G HN 0.538 nan 8.290 nan 0.000 0.495 313 I N 3.047 123.519 120.570 -0.163 0.000 2.683 313 I HA 0.208 4.377 4.170 -0.000 0.000 0.286 313 I C 0.921 176.843 176.117 -0.325 0.000 1.175 313 I CA 0.532 61.587 61.300 -0.409 0.000 1.429 313 I CB 0.625 38.145 38.000 -0.800 0.000 1.371 313 I HN 0.036 nan 8.210 nan 0.000 0.569 314 M N 6.180 125.617 119.600 -0.271 0.000 2.152 314 M HA 0.272 4.752 4.480 -0.000 0.000 0.354 314 M C -0.370 175.864 176.300 -0.111 0.000 1.173 314 M CA -0.274 54.967 55.300 -0.098 0.000 1.110 314 M CB -0.054 32.553 32.600 0.011 0.000 1.366 314 M HN 0.462 nan 8.290 nan 0.000 0.415 315 H N 1.279 120.363 119.070 0.024 0.000 2.646 315 H HA 0.104 4.660 4.556 -0.000 0.000 0.325 315 H C -0.540 174.853 175.328 0.109 0.000 1.075 315 H CA -0.066 56.014 56.048 0.053 0.000 1.421 315 H CB 0.944 30.747 29.762 0.069 0.000 1.461 315 H HN 0.541 nan 8.280 nan 0.000 0.525 316 D N 1.172 121.723 120.400 0.252 0.000 2.488 316 D HA -0.091 4.549 4.640 -0.000 0.000 0.238 316 D C 1.354 177.792 176.300 0.229 0.000 1.138 316 D CA 0.361 54.499 54.000 0.229 0.000 0.873 316 D CB 0.959 41.886 40.800 0.212 0.000 1.183 316 D HN 0.528 nan 8.370 nan 0.000 0.458 317 S N 3.747 119.553 115.700 0.175 0.000 2.370 317 S HA -0.265 4.205 4.470 -0.000 0.000 0.226 317 S C 1.530 176.203 174.600 0.121 0.000 1.033 317 S CA 1.031 59.286 58.200 0.092 0.000 1.011 317 S CB -0.251 63.073 63.200 0.206 0.000 0.852 317 S HN 0.564 nan 8.310 nan 0.000 0.457 318 K N -0.288 120.215 120.400 0.171 0.000 2.097 318 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 318 K C 2.067 178.762 176.600 0.158 0.000 1.050 318 K CA 1.329 57.707 56.287 0.151 0.000 0.938 318 K CB -0.484 32.102 32.500 0.143 0.000 0.718 318 K HN 0.464 nan 8.250 nan 0.000 0.442 319 Y N 2.342 122.702 120.300 0.099 0.000 2.114 319 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 319 Y C 1.887 177.879 175.900 0.153 0.000 1.165 319 Y CA 1.413 59.584 58.100 0.118 0.000 1.148 319 Y CB -0.409 38.127 38.460 0.126 0.000 0.972 319 Y HN -0.068 nan 8.280 nan 0.000 0.504 320 L N -0.276 120.965 121.223 0.029 0.000 2.012 320 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 320 L C 2.539 179.403 176.870 -0.010 0.000 1.073 320 L CA 1.652 56.456 54.840 -0.061 0.000 0.748 320 L CB -0.605 41.421 42.059 -0.054 0.000 0.891 320 L HN 0.220 nan 8.230 nan 0.000 0.431 321 E N 0.020 120.228 120.200 0.013 0.000 2.077 321 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 321 E C 2.374 179.002 176.600 0.046 0.000 0.989 321 E CA 1.634 58.058 56.400 0.039 0.000 0.800 321 E CB -0.306 29.433 29.700 0.064 0.000 0.746 321 E HN 0.544 nan 8.360 nan 0.000 0.452 322 S N 0.534 116.255 115.700 0.036 0.000 2.419 322 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 322 S C 1.832 176.516 174.600 0.140 0.000 1.016 322 S CA 0.763 59.004 58.200 0.068 0.000 0.974 322 S CB -0.628 62.593 63.200 0.035 0.000 0.786 322 S HN 0.490 nan 8.310 nan 0.000 0.492 323 W N 2.093 123.308 121.300 -0.141 0.000 2.407 323 W HA 0.208 4.868 4.660 0.000 0.000 0.305 323 W C 0.711 177.169 176.519 -0.102 0.000 1.196 323 W CA 1.344 58.600 57.345 -0.147 0.000 1.311 323 W CB 0.010 29.301 29.460 -0.281 0.000 1.135 323 W HN 0.430 nan 8.180 nan 0.000 0.514 324 E N 1.248 121.500 120.200 0.087 0.000 2.343 324 E HA 0.184 4.534 4.350 -0.000 0.000 0.288 324 E C -1.168 175.452 176.600 0.034 0.000 0.907 324 E CA -0.627 55.780 56.400 0.011 0.000 0.792 324 E CB 1.199 30.946 29.700 0.079 0.000 1.275 324 E HN -0.243 nan 8.360 nan 0.000 0.402 325 R N 1.125 121.634 120.500 0.014 0.000 2.538 325 R HA 0.251 4.591 4.340 -0.000 0.000 0.282 325 R C 1.195 177.510 176.300 0.025 0.000 1.009 325 R CA 1.785 57.900 56.100 0.025 0.000 1.063 325 R CB 0.191 30.504 30.300 0.021 0.000 0.945 325 R HN 0.856 nan 8.270 nan 0.000 0.414 326 G N 1.007 109.829 108.800 0.036 0.000 2.205 326 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.261 326 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.261 326 G C 1.199 176.107 174.900 0.013 0.000 0.980 326 G CA 0.592 45.713 45.100 0.035 0.000 0.632 326 G HN 0.543 nan 8.290 nan 0.000 0.533 327 S N 0.490 116.192 115.700 0.003 0.000 2.370 327 S HA 0.036 4.506 4.470 -0.000 0.000 0.226 327 S C 2.802 177.343 174.600 -0.098 0.000 1.033 327 S CA 2.086 60.271 58.200 -0.025 0.000 1.011 327 S CB -0.401 62.799 63.200 0.001 0.000 0.852 327 S HN 1.482 nan 8.310 nan 0.000 0.457 328 A N 1.389 124.118 122.820 -0.151 0.000 1.902 328 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 328 A C 1.915 179.277 177.584 -0.369 0.000 1.181 328 A CA 2.037 53.840 52.037 -0.390 0.000 0.623 328 A CB -0.820 17.820 19.000 -0.599 0.000 0.818 328 A HN 0.515 nan 8.150 nan 0.000 0.443 329 D N -0.230 120.101 120.400 -0.116 0.000 2.117 329 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 329 D C 1.760 178.115 176.300 0.093 0.000 0.982 329 D CA 1.277 55.338 54.000 0.102 0.000 0.828 329 D CB -0.231 40.669 40.800 0.166 0.000 0.967 329 D HN 0.474 nan 8.370 nan 0.000 0.464 330 I N -0.046 120.529 120.570 0.008 0.000 2.163 330 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 330 I C 2.703 178.754 176.117 -0.110 0.000 1.085 330 I CA 1.070 62.353 61.300 -0.029 0.000 1.347 330 I CB -0.374 37.603 38.000 -0.039 0.000 1.044 330 I HN 0.049 nan 8.210 nan 0.000 0.408 331 R N 0.654 121.051 120.500 -0.171 0.000 2.073 331 R HA -0.227 4.113 4.340 -0.000 0.000 0.234 331 R C 2.462 178.451 176.300 -0.519 0.000 1.134 331 R CA 1.722 57.604 56.100 -0.363 0.000 0.952 331 R CB -0.435 29.692 30.300 -0.289 0.000 0.850 331 R HN 0.220 nan 8.270 nan 0.000 0.433 332 F N 1.100 120.855 119.950 -0.325 0.000 2.095 332 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 332 F C 2.125 177.900 175.800 -0.043 0.000 1.104 332 F CA 1.776 59.728 58.000 -0.080 0.000 1.232 332 F CB -0.615 38.425 39.000 0.067 0.000 0.987 332 F HN 0.140 nan 8.300 nan 0.000 0.475 333 A N -0.098 122.726 122.820 0.006 0.000 1.908 333 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 333 A C 2.064 179.576 177.584 -0.121 0.000 1.181 333 A CA 1.985 53.986 52.037 -0.060 0.000 0.627 333 A CB -1.058 17.965 19.000 0.037 0.000 0.818 333 A HN 0.561 nan 8.150 nan 0.000 0.445 334 E N -0.789 119.296 120.200 -0.193 0.000 2.150 334 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 334 E C 1.471 178.010 176.600 -0.100 0.000 0.985 334 E CA 1.255 57.553 56.400 -0.171 0.000 0.814 334 E CB -0.482 29.077 29.700 -0.234 0.000 0.752 334 E HN 0.510 nan 8.360 nan 0.000 0.466 335 F N 0.823 120.744 119.950 -0.048 0.000 2.161 335 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 335 F C 2.289 178.073 175.800 -0.026 0.000 1.089 335 F CA 1.200 59.180 58.000 -0.034 0.000 1.282 335 F CB -0.960 37.984 39.000 -0.094 0.000 1.010 335 F HN 0.191 nan 8.300 nan 0.000 0.485 336 A N -0.781 122.089 122.820 0.083 0.000 2.251 336 A HA 0.457 4.776 4.320 -0.000 0.000 0.209 336 A C 1.935 179.544 177.584 0.042 0.000 1.187 336 A CA 0.711 52.765 52.037 0.028 0.000 0.823 336 A CB -1.039 17.909 19.000 -0.086 0.000 0.846 336 A HN 0.637 nan 8.150 nan 0.000 0.486 337 G N -0.523 108.303 108.800 0.043 0.000 2.136 337 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 337 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 337 G C -0.111 174.800 174.900 0.019 0.000 0.989 337 G CA 0.454 45.577 45.100 0.038 0.000 0.682 337 G HN 0.616 nan 8.290 nan 0.000 0.522 338 E N -0.702 119.500 120.200 0.003 0.000 2.254 338 E HA 0.644 4.994 4.350 -0.000 0.000 0.261 338 E C -0.107 176.496 176.600 0.005 0.000 1.051 338 E CA -0.789 55.616 56.400 0.007 0.000 0.902 338 E CB 0.974 30.679 29.700 0.008 0.000 1.168 338 E HN 0.191 nan 8.360 nan 0.000 0.423 339 N N 0.441 119.151 118.700 0.016 0.000 2.455 339 N HA 0.232 4.972 4.740 -0.000 0.000 0.285 339 N C -1.907 173.618 175.510 0.024 0.000 1.080 339 N CA -0.568 52.491 53.050 0.015 0.000 0.932 339 N CB 1.048 39.542 38.487 0.013 0.000 1.610 339 N HN 0.489 nan 8.380 nan 0.000 0.493 340 R N 1.744 122.260 120.500 0.027 0.000 2.764 340 R HA 0.892 5.232 4.340 -0.000 0.000 0.270 340 R C -0.999 175.316 176.300 0.025 0.000 1.014 340 R CA -1.083 55.037 56.100 0.033 0.000 0.904 340 R CB 0.757 31.087 30.300 0.051 0.000 1.236 340 R HN 0.369 nan 8.270 nan 0.000 0.466 346 F N 4.317 124.255 119.950 -0.019 0.000 2.553 346 F HA 0.313 4.840 4.527 -0.000 0.000 0.356 346 F C -1.553 174.276 175.800 0.048 0.000 1.142 346 F CA -1.652 56.358 58.000 0.016 0.000 1.322 346 F CB 0.117 39.109 39.000 -0.013 0.000 1.126 346 F HN -0.053 nan 8.300 nan 0.000 0.599 347 P HA -0.021 nan 4.420 nan 0.000 0.267 347 P C -0.044 177.416 177.300 0.266 0.000 1.200 347 P CA 0.094 63.319 63.100 0.209 0.000 0.772 347 P CB 0.701 32.482 31.700 0.136 0.000 0.855 348 A N 2.314 125.239 122.820 0.174 0.000 1.933 348 A HA 0.220 4.540 4.320 -0.000 0.000 0.218 348 A C 1.028 178.741 177.584 0.215 0.000 1.175 348 A CA 1.886 54.017 52.037 0.156 0.000 0.628 348 A CB -0.666 18.387 19.000 0.089 0.000 0.814 348 A HN 0.714 nan 8.150 nan 0.000 0.444 349 A N -2.965 119.981 122.820 0.211 0.000 2.572 349 A HA 0.659 4.979 4.320 -0.000 0.000 0.295 349 A C -0.488 177.172 177.584 0.126 0.000 1.072 349 A CA -0.123 52.034 52.037 0.200 0.000 0.691 349 A CB 1.132 20.210 19.000 0.129 0.000 1.291 349 A HN 0.125 nan 8.150 nan 0.000 0.404 350 T N 0.161 114.745 114.554 0.051 0.000 2.903 350 T HA 0.618 4.968 4.350 -0.000 0.000 0.299 350 T C -1.601 173.121 174.700 0.037 0.000 1.093 350 T CA -0.326 61.754 62.100 -0.033 0.000 1.002 350 T CB 1.683 70.379 68.868 -0.287 0.000 1.127 350 T HN 1.412 nan 8.240 nan 0.000 0.488 351 V N 3.467 123.406 119.914 0.041 0.000 2.588 351 V HA 0.600 4.720 4.120 -0.000 0.000 0.304 351 V C -0.662 175.423 176.094 -0.016 0.000 1.042 351 V CA -0.913 61.435 62.300 0.080 0.000 0.877 351 V CB 1.910 33.819 31.823 0.143 0.000 0.996 351 V HN 0.853 nan 8.190 nan 0.000 0.425 352 N N 5.717 124.420 118.700 0.006 0.000 2.420 352 N HA 0.312 5.052 4.740 -0.000 0.000 0.262 352 N C 0.350 175.763 175.510 -0.162 0.000 1.144 352 N CA 0.230 53.152 53.050 -0.214 0.000 0.952 352 N CB 0.976 39.349 38.487 -0.190 0.000 1.081 352 N HN 0.739 nan 8.380 nan 0.000 0.480 353 M N 1.087 120.468 119.600 -0.365 0.000 2.337 353 M HA 0.241 4.721 4.480 -0.000 0.000 0.256 353 M C 1.161 177.319 176.300 -0.237 0.000 1.075 353 M CA -0.308 54.653 55.300 -0.565 0.000 1.024 353 M CB 0.668 32.759 32.600 -0.848 0.000 1.429 353 M HN 0.475 nan 8.290 nan 0.000 0.497 354 G N -0.058 108.621 108.800 -0.201 0.000 2.714 354 G HA2 0.339 4.299 3.960 -0.000 0.000 0.197 354 G HA3 0.339 4.299 3.960 -0.000 0.000 0.197 354 G C -0.121 174.744 174.900 -0.058 0.000 1.449 354 G CA -0.554 44.471 45.100 -0.126 0.000 1.065 354 G HN 0.428 nan 8.290 nan 0.000 0.575 355 R N -0.519 119.949 120.500 -0.053 0.000 2.974 355 R HA -0.148 4.192 4.340 -0.000 0.000 0.258 355 R C 1.004 177.309 176.300 0.009 0.000 0.892 355 R CA 0.226 56.317 56.100 -0.016 0.000 0.664 355 R CB -0.736 29.559 30.300 -0.009 0.000 1.478 355 R HN 0.646 nan 8.270 nan 0.000 0.498 356 Q N 1.005 120.809 119.800 0.007 0.000 2.010 356 Q HA 0.234 4.574 4.340 -0.000 0.000 0.215 356 Q C -0.858 175.147 176.000 0.008 0.000 0.984 356 Q CA 0.373 56.187 55.803 0.017 0.000 0.853 356 Q CB -0.968 27.787 28.738 0.029 0.000 0.922 356 Q HN 0.527 nan 8.270 nan 0.000 0.478 364 T N 1.785 116.334 114.554 -0.008 0.000 2.734 364 T HA 0.341 4.691 4.350 -0.000 0.000 0.314 364 T C 0.568 175.255 174.700 -0.021 0.000 1.057 364 T CA 0.141 62.232 62.100 -0.014 0.000 1.047 364 T CB 0.641 69.499 68.868 -0.017 0.000 0.991 364 T HN 0.558 nan 8.240 nan 0.000 0.540 365 R N 1.786 122.269 120.500 -0.029 0.000 2.694 365 R HA 0.116 4.456 4.340 -0.000 0.000 0.268 365 R C -0.085 176.172 176.300 -0.072 0.000 1.061 365 R CA -0.567 55.511 56.100 -0.036 0.000 1.133 365 R CB 0.197 30.477 30.300 -0.034 0.000 1.020 365 R HN 0.642 nan 8.270 nan 0.000 0.475 366 D N 1.548 121.900 120.400 -0.079 0.000 2.414 366 D HA 0.061 4.701 4.640 -0.000 0.000 0.242 366 D C 0.007 176.157 176.300 -0.251 0.000 1.129 366 D CA 0.599 54.486 54.000 -0.189 0.000 0.885 366 D CB 0.696 41.424 40.800 -0.120 0.000 1.198 366 D HN 0.293 nan 8.370 nan 0.000 0.437 367 R N 1.458 121.703 120.500 -0.426 0.000 2.605 367 R HA 0.199 4.539 4.340 -0.000 0.000 0.291 367 R C -1.521 174.520 176.300 -0.431 0.000 1.226 367 R CA -0.575 55.330 56.100 -0.324 0.000 0.981 367 R CB 0.317 30.485 30.300 -0.220 0.000 1.215 367 R HN 0.443 nan 8.270 nan 0.000 0.428 368 H N 1.992 120.934 119.070 -0.213 0.000 2.519 368 H HA 0.381 4.937 4.556 -0.000 0.000 0.316 368 H C -0.516 174.670 175.328 -0.236 0.000 1.065 368 H CA -0.446 55.461 56.048 -0.234 0.000 1.264 368 H CB 1.844 31.419 29.762 -0.311 0.000 1.413 368 H HN 0.105 nan 8.280 nan 0.000 0.465 369 V N 2.618 122.457 119.914 -0.124 0.000 2.513 369 V HA 0.148 4.268 4.120 -0.000 0.000 0.299 369 V C 0.346 176.394 176.094 -0.076 0.000 1.035 369 V CA -0.856 61.356 62.300 -0.147 0.000 0.889 369 V CB 1.879 33.598 31.823 -0.174 0.000 0.988 369 V HN 0.854 nan 8.190 nan 0.000 0.440 370 S N 3.304 118.955 115.700 -0.083 0.000 2.626 370 S HA 0.013 4.483 4.470 -0.000 0.000 0.303 370 S C 1.181 175.828 174.600 0.079 0.000 1.256 370 S CA -0.184 58.016 58.200 0.000 0.000 1.069 370 S CB 0.733 63.924 63.200 -0.014 0.000 0.807 370 S HN 0.498 nan 8.310 nan 0.000 0.500 371 V N 4.870 124.834 119.914 0.082 0.000 2.307 371 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 371 V C 2.228 178.383 176.094 0.102 0.000 1.045 371 V CA 2.310 64.669 62.300 0.098 0.000 1.024 371 V CB -1.071 30.809 31.823 0.094 0.000 0.651 371 V HN 1.020 nan 8.190 nan 0.000 0.449 372 D N -0.808 119.648 120.400 0.094 0.000 2.126 372 D HA -0.321 4.319 4.640 -0.000 0.000 0.190 372 D C 2.027 178.387 176.300 0.099 0.000 1.001 372 D CA 2.173 56.224 54.000 0.085 0.000 0.841 372 D CB -0.329 40.518 40.800 0.079 0.000 0.949 372 D HN 0.495 nan 8.370 nan 0.000 0.446 373 Y N 0.063 120.369 120.300 0.010 0.000 2.040 373 Y HA -0.273 4.277 4.550 -0.000 0.000 0.275 373 Y C 2.165 178.100 175.900 0.059 0.000 1.171 373 Y CA 1.998 60.111 58.100 0.021 0.000 1.123 373 Y CB -0.806 37.637 38.460 -0.028 0.000 0.963 373 Y HN 0.166 nan 8.280 nan 0.000 0.493 374 L N -0.466 120.851 121.223 0.157 0.000 1.989 374 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 374 L C 2.157 179.046 176.870 0.031 0.000 1.071 374 L CA 1.747 56.640 54.840 0.089 0.000 0.749 374 L CB -0.988 41.152 42.059 0.136 0.000 0.890 374 L HN 0.316 nan 8.230 nan 0.000 0.431 375 L N -0.980 120.272 121.223 0.048 0.000 2.141 375 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 375 L C 2.544 179.422 176.870 0.015 0.000 1.094 375 L CA 1.448 56.313 54.840 0.041 0.000 0.763 375 L CB -0.889 41.200 42.059 0.049 0.000 0.908 375 L HN 0.413 nan 8.230 nan 0.000 0.437 376 Q N -0.534 119.262 119.800 -0.006 0.000 2.083 376 Q HA -0.127 4.213 4.340 -0.000 0.000 0.198 376 Q C 1.678 177.662 176.000 -0.027 0.000 0.969 376 Q CA 1.636 57.433 55.803 -0.009 0.000 0.838 376 Q CB 0.114 28.849 28.738 -0.005 0.000 0.900 376 Q HN 0.627 nan 8.270 nan 0.000 0.436 377 N N -1.204 117.439 118.700 -0.094 0.000 2.415 377 N HA 0.058 4.798 4.740 -0.000 0.000 0.174 377 N C -0.526 174.951 175.510 -0.055 0.000 1.048 377 N CA 0.054 53.045 53.050 -0.099 0.000 0.895 377 N CB 0.686 39.009 38.487 -0.273 0.000 1.036 377 N HN -0.024 nan 8.380 nan 0.000 0.449 378 L N 0.944 122.146 121.223 -0.034 0.000 2.551 378 L HA 0.323 4.663 4.340 -0.000 0.000 0.248 378 L C -1.955 174.934 176.870 0.032 0.000 1.509 378 L CA -1.066 53.780 54.840 0.011 0.000 0.842 378 L CB 1.569 43.650 42.059 0.037 0.000 1.087 378 L HN -0.106 nan 8.230 nan 0.000 0.512 379 P HA -0.074 nan 4.420 nan 0.000 0.225 379 P C 0.305 177.628 177.300 0.037 0.000 1.148 379 P CA 1.140 64.258 63.100 0.031 0.000 0.779 379 P CB 0.428 32.141 31.700 0.021 0.000 0.780 380 N N -0.866 117.856 118.700 0.037 0.000 2.203 380 N HA 0.016 4.756 4.740 -0.000 0.000 0.207 380 N C 0.422 175.964 175.510 0.054 0.000 1.130 380 N CA 0.042 53.115 53.050 0.038 0.000 0.861 380 N CB 0.138 38.640 38.487 0.025 0.000 1.005 380 N HN 0.032 nan 8.380 nan 0.000 0.507 381 S N 2.619 118.365 115.700 0.077 0.000 2.571 381 S HA -0.007 4.463 4.470 -0.000 0.000 0.298 381 S C -1.047 173.625 174.600 0.120 0.000 1.280 381 S CA -0.790 57.484 58.200 0.124 0.000 1.052 381 S CB 0.904 64.208 63.200 0.173 0.000 0.799 381 S HN 0.105 nan 8.310 nan 0.000 0.501 382 P HA -0.049 nan 4.420 nan 0.000 0.218 382 P C 0.892 178.185 177.300 -0.012 0.000 1.149 382 P CA 1.196 64.311 63.100 0.026 0.000 0.817 382 P CB -0.128 31.558 31.700 -0.023 0.000 0.785 383 W N 0.780 122.089 121.300 0.015 0.000 2.332 383 W HA -0.145 4.515 4.660 -0.000 0.000 0.321 383 W C 2.672 179.206 176.519 0.025 0.000 1.219 383 W CA 2.094 59.450 57.345 0.018 0.000 1.277 383 W CB -2.112 27.362 29.460 0.023 0.000 1.161 383 W HN -0.083 nan 8.180 nan 0.000 0.476 384 T N 0.181 114.895 114.554 0.267 0.000 2.665 384 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 384 T C 1.728 176.490 174.700 0.102 0.000 1.035 384 T CA 1.779 63.975 62.100 0.160 0.000 1.151 384 T CB -0.420 68.519 68.868 0.119 0.000 0.862 384 T HN 0.204 nan 8.240 nan 0.000 0.438 385 Q N 0.378 120.223 119.800 0.075 0.000 2.083 385 Q HA 0.059 4.399 4.340 -0.000 0.000 0.198 385 Q C 2.827 178.842 176.000 0.025 0.000 0.969 385 Q CA 1.288 57.115 55.803 0.041 0.000 0.838 385 Q CB -0.439 28.314 28.738 0.025 0.000 0.900 385 Q HN 0.565 nan 8.270 nan 0.000 0.436 386 A N 1.366 124.184 122.820 -0.003 0.000 1.908 386 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 386 A C 2.224 179.824 177.584 0.027 0.000 1.181 386 A CA 1.249 53.270 52.037 -0.027 0.000 0.627 386 A CB -0.829 18.091 19.000 -0.133 0.000 0.818 386 A HN 0.286 nan 8.150 nan 0.000 0.445 387 L N -0.795 120.468 121.223 0.068 0.000 2.042 387 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 387 L C 2.528 179.451 176.870 0.089 0.000 1.076 387 L CA 1.390 56.292 54.840 0.104 0.000 0.749 387 L CB -0.405 41.738 42.059 0.140 0.000 0.893 387 L HN 0.211 nan 8.230 nan 0.000 0.432 388 K N 0.455 120.897 120.400 0.070 0.000 2.147 388 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 388 K C 1.710 178.341 176.600 0.051 0.000 1.049 388 K CA 1.303 57.623 56.287 0.055 0.000 0.936 388 K CB -0.174 32.353 32.500 0.044 0.000 0.722 388 K HN 0.468 nan 8.250 nan 0.000 0.446 389 E N -0.788 119.443 120.200 0.052 0.000 2.489 389 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 389 E C 0.688 177.334 176.600 0.077 0.000 1.057 389 E CA 0.330 56.761 56.400 0.051 0.000 0.866 389 E CB 0.281 30.003 29.700 0.037 0.000 0.916 389 E HN 0.418 nan 8.360 nan 0.000 0.500 390 G N 1.723 110.586 108.800 0.105 0.000 2.141 390 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 390 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 390 G C 0.097 175.151 174.900 0.257 0.000 0.982 390 G CA 0.184 45.381 45.100 0.162 0.000 0.662 390 G HN 0.182 nan 8.290 nan 0.000 0.527 391 K N -0.516 119.982 120.400 0.163 0.000 2.098 391 K HA 0.773 5.093 4.320 -0.000 0.000 0.244 391 K C 1.445 178.061 176.600 0.026 0.000 1.014 391 K CA -0.363 55.988 56.287 0.107 0.000 0.917 391 K CB 0.622 33.122 32.500 -0.000 0.000 1.072 391 K HN 0.405 nan 8.250 nan 0.000 0.477 392 L N -0.033 121.083 121.223 -0.179 0.000 4.291 392 L HA -0.229 4.111 4.340 -0.000 0.000 0.413 392 L C 1.278 178.081 176.870 -0.113 0.000 1.162 392 L CA 0.289 55.008 54.840 -0.203 0.000 0.961 392 L CB -1.580 40.428 42.059 -0.085 0.000 2.095 392 L HN 0.897 nan 8.230 nan 0.000 0.838 393 W N 1.191 122.524 121.300 0.056 0.000 2.421 393 W HA -0.098 4.562 4.660 0.000 0.000 0.270 393 W C 1.558 178.125 176.519 0.080 0.000 1.233 393 W CA 1.087 58.475 57.345 0.071 0.000 1.226 393 W CB -0.749 28.739 29.460 0.047 0.000 1.121 393 W HN 0.621 nan 8.180 nan 0.000 0.579 394 D N 0.943 121.120 120.400 -0.372 0.000 2.363 394 D HA -0.102 4.538 4.640 -0.000 0.000 0.226 394 D C 1.488 177.816 176.300 0.048 0.000 1.020 394 D CA 0.265 54.183 54.000 -0.137 0.000 0.892 394 D CB -0.467 40.064 40.800 -0.449 0.000 0.900 394 D HN 0.274 nan 8.370 nan 0.000 0.531 395 R N -0.007 120.526 120.500 0.056 0.000 2.397 395 R HA 0.246 4.586 4.340 -0.000 0.000 0.241 395 R C -0.146 176.262 176.300 0.179 0.000 0.914 395 R CA -0.164 56.013 56.100 0.130 0.000 1.071 395 R CB 1.473 31.857 30.300 0.140 0.000 1.116 395 R HN -0.004 nan 8.270 nan 0.000 0.524 396 V N 1.450 121.484 119.914 0.199 0.000 2.472 396 V HA 0.249 4.369 4.120 -0.000 0.000 0.290 396 V C -0.101 176.112 176.094 0.199 0.000 1.037 396 V CA -0.447 61.972 62.300 0.199 0.000 0.908 396 V CB 1.776 33.734 31.823 0.226 0.000 0.985 396 V HN 0.142 nan 8.190 nan 0.000 0.454 397 Q N 2.361 122.247 119.800 0.144 0.000 2.375 397 Q HA 0.751 5.091 4.340 -0.000 0.000 0.271 397 Q C -1.287 174.870 176.000 0.261 0.000 1.074 397 Q CA -0.693 55.199 55.803 0.149 0.000 0.808 397 Q CB 2.781 31.446 28.738 -0.122 0.000 1.327 397 Q HN 0.731 nan 8.270 nan 0.000 0.441 398 V N -0.220 119.919 119.914 0.375 0.000 2.735 398 V HA 0.554 4.674 4.120 -0.000 0.000 0.310 398 V C -0.866 175.419 176.094 0.318 0.000 1.061 398 V CA -1.210 61.301 62.300 0.351 0.000 0.913 398 V CB 1.560 33.541 31.823 0.263 0.000 1.005 398 V HN 0.626 nan 8.190 nan 0.000 0.428 399 L N 4.227 125.544 121.223 0.156 0.000 2.360 399 L HA 0.715 5.055 4.340 -0.000 0.000 0.276 399 L C 1.004 177.941 176.870 0.110 0.000 1.121 399 L CA 0.775 55.544 54.840 -0.119 0.000 0.845 399 L CB 0.580 42.546 42.059 -0.154 0.000 1.143 399 L HN 1.157 nan 8.230 nan 0.000 0.452 400 A N 5.361 128.190 122.820 0.014 0.000 2.521 400 A HA 0.051 4.371 4.320 -0.000 0.000 0.237 400 A C 1.508 178.991 177.584 -0.169 0.000 1.087 400 A CA 0.439 52.480 52.037 0.006 0.000 0.777 400 A CB -0.006 18.970 19.000 -0.040 0.000 1.035 400 A HN 0.943 nan 8.150 nan 0.000 0.510 401 R N -0.003 120.204 120.500 -0.488 0.000 2.105 401 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 401 R C 1.232 177.350 176.300 -0.303 0.000 1.135 401 R CA 2.107 57.748 56.100 -0.766 0.000 0.967 401 R CB -0.310 29.634 30.300 -0.594 0.000 0.861 401 R HN 0.949 nan 8.270 nan 0.000 0.442 402 D N -1.335 118.958 120.400 -0.178 0.000 2.378 402 D HA -0.022 4.618 4.640 -0.000 0.000 0.222 402 D C 1.121 177.384 176.300 -0.060 0.000 0.980 402 D CA 1.113 55.054 54.000 -0.097 0.000 0.907 402 D CB -0.105 40.654 40.800 -0.067 0.000 0.899 402 D HN 0.434 nan 8.370 nan 0.000 0.527 403 G N 0.100 108.865 108.800 -0.057 0.000 2.179 403 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.260 403 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.260 403 G C 0.801 175.749 174.900 0.080 0.000 0.977 403 G CA 0.374 45.472 45.100 -0.004 0.000 0.641 403 G HN 0.519 nan 8.290 nan 0.000 0.533 404 N N -1.010 117.711 118.700 0.035 0.000 2.210 404 N HA 0.225 4.965 4.740 -0.000 0.000 0.203 404 N C 0.657 176.181 175.510 0.022 0.000 1.175 404 N CA -0.136 52.978 53.050 0.106 0.000 0.894 404 N CB 0.669 39.200 38.487 0.073 0.000 1.041 404 N HN 0.422 nan 8.380 nan 0.000 0.506 405 R N 0.441 120.890 120.500 -0.085 0.000 2.621 405 R HA 0.311 4.651 4.340 -0.000 0.000 0.284 405 R C -1.768 174.419 176.300 -0.188 0.000 0.998 405 R CA -0.474 55.579 56.100 -0.078 0.000 0.895 405 R CB 1.069 31.358 30.300 -0.018 0.000 1.195 405 R HN -0.053 nan 8.270 nan 0.000 0.450 406 Y N 4.569 124.873 120.300 0.006 0.000 2.334 406 Y HA 0.457 5.007 4.550 -0.000 0.000 0.328 406 Y C 0.555 176.482 175.900 0.044 0.000 1.130 406 Y CA -0.469 57.645 58.100 0.023 0.000 1.163 406 Y CB 1.829 40.275 38.460 -0.022 0.000 1.207 406 Y HN 0.462 nan 8.280 nan 0.000 0.471 407 M N 0.229 119.982 119.600 0.256 0.000 2.622 407 M HA 0.580 5.060 4.480 -0.000 0.000 0.276 407 M C -0.709 175.705 176.300 0.190 0.000 1.265 407 M CA -1.142 54.251 55.300 0.155 0.000 0.850 407 M CB 1.922 34.584 32.600 0.103 0.000 1.720 407 M HN 0.529 nan 8.290 nan 0.000 0.465 408 S N 0.076 115.873 115.700 0.161 0.000 2.559 408 S HA 0.213 4.683 4.470 -0.000 0.000 0.282 408 S C -2.120 172.602 174.600 0.203 0.000 1.336 408 S CA -0.395 57.927 58.200 0.204 0.000 1.037 408 S CB -0.133 63.198 63.200 0.219 0.000 0.853 408 S HN 0.660 nan 8.310 nan 0.000 0.523 409 P HA -0.112 nan 4.420 nan 0.000 0.217 409 P C 1.942 179.256 177.300 0.023 0.000 1.150 409 P CA 1.712 64.996 63.100 0.307 0.000 0.832 409 P CB -0.288 31.657 31.700 0.409 0.000 0.787 410 S N -0.045 115.642 115.700 -0.022 0.000 2.356 410 S HA -0.215 4.255 4.470 -0.000 0.000 0.223 410 S C 2.200 176.747 174.600 -0.089 0.000 1.032 410 S CA 1.212 59.326 58.200 -0.143 0.000 1.005 410 S CB -1.125 62.001 63.200 -0.123 0.000 0.867 410 S HN -0.097 nan 8.310 nan 0.000 0.449 411 R N 1.175 121.679 120.500 0.008 0.000 2.117 411 R HA 0.014 4.353 4.340 -0.000 0.000 0.243 411 R C 2.182 178.529 176.300 0.079 0.000 1.143 411 R CA 1.618 57.755 56.100 0.061 0.000 0.968 411 R CB -1.241 29.102 30.300 0.072 0.000 0.863 411 R HN 0.534 nan 8.270 nan 0.000 0.444 412 L N 0.464 121.720 121.223 0.054 0.000 2.068 412 L HA 0.046 4.386 4.340 -0.000 0.000 0.204 412 L C 2.113 178.957 176.870 -0.043 0.000 1.076 412 L CA 1.810 56.711 54.840 0.102 0.000 0.753 412 L CB -0.744 41.478 42.059 0.272 0.000 0.910 412 L HN 0.308 nan 8.230 nan 0.000 0.439 413 E N -1.223 118.681 120.200 -0.493 0.000 2.086 413 E HA -0.337 4.013 4.350 -0.000 0.000 0.200 413 E C 2.168 178.619 176.600 -0.249 0.000 1.012 413 E CA 2.137 58.046 56.400 -0.818 0.000 0.812 413 E CB -0.368 28.514 29.700 -1.364 0.000 0.743 413 E HN 0.610 nan 8.360 nan 0.000 0.453 414 Y N 1.144 121.298 120.300 -0.242 0.000 2.089 414 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 414 Y C 2.743 178.602 175.900 -0.068 0.000 1.139 414 Y CA 2.362 60.385 58.100 -0.129 0.000 1.123 414 Y CB -0.562 37.839 38.460 -0.099 0.000 0.980 414 Y HN 0.113 nan 8.280 nan 0.000 0.493 415 S N -1.590 114.113 115.700 0.004 0.000 2.461 415 S HA -0.037 4.432 4.470 -0.000 0.000 0.228 415 S C 0.447 175.007 174.600 -0.067 0.000 1.005 415 S CA 0.958 59.123 58.200 -0.059 0.000 0.942 415 S CB 0.071 63.316 63.200 0.075 0.000 0.776 415 S HN 0.519 nan 8.310 nan 0.000 0.514 416 D N 0.931 121.325 120.400 -0.010 0.000 2.934 416 D HA 0.282 4.922 4.640 -0.000 0.000 0.249 416 D C -2.360 174.005 176.300 0.107 0.000 1.293 416 D CA -1.620 52.408 54.000 0.046 0.000 0.812 416 D CB 1.402 42.261 40.800 0.097 0.000 1.439 416 D HN 0.021 nan 8.370 nan 0.000 0.555 417 P HA -0.135 nan 4.420 nan 0.000 0.216 417 P C 1.232 178.634 177.300 0.171 0.000 1.150 417 P CA 0.899 64.056 63.100 0.095 0.000 0.837 417 P CB 0.725 32.437 31.700 0.021 0.000 0.786 418 E N -0.777 119.494 120.200 0.119 0.000 2.051 418 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 418 E C 2.189 178.876 176.600 0.144 0.000 0.991 418 E CA 1.272 57.739 56.400 0.112 0.000 0.799 418 E CB -1.138 28.610 29.700 0.080 0.000 0.748 418 E HN 0.425 nan 8.360 nan 0.000 0.449 419 H N 0.016 119.134 119.070 0.080 0.000 2.353 419 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 419 H C 1.880 177.277 175.328 0.114 0.000 1.090 419 H CA 1.603 57.697 56.048 0.076 0.000 1.327 419 H CB -0.510 29.292 29.762 0.067 0.000 1.383 419 H HN 0.123 nan 8.280 nan 0.000 0.508 420 F N 0.876 120.804 119.950 -0.037 0.000 2.087 420 F HA -0.281 4.246 4.527 0.000 0.000 0.299 420 F C 2.276 178.022 175.800 -0.089 0.000 1.100 420 F CA 2.334 60.291 58.000 -0.072 0.000 1.226 420 F CB -0.824 38.180 39.000 0.007 0.000 0.983 420 F HN 0.184 nan 8.300 nan 0.000 0.479 421 T N -0.187 114.330 114.554 -0.060 0.000 2.777 421 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 421 T C 1.819 176.409 174.700 -0.184 0.000 1.040 421 T CA 1.565 63.574 62.100 -0.151 0.000 1.141 421 T CB -0.303 68.575 68.868 0.016 0.000 0.868 421 T HN 0.372 nan 8.240 nan 0.000 0.444 422 Q N 0.365 120.083 119.800 -0.137 0.000 2.084 422 Q HA 0.028 4.368 4.340 -0.000 0.000 0.202 422 Q C 2.319 178.202 176.000 -0.195 0.000 0.978 422 Q CA 1.079 56.805 55.803 -0.128 0.000 0.844 422 Q CB -0.330 28.370 28.738 -0.063 0.000 0.898 422 Q HN 0.405 nan 8.270 nan 0.000 0.426 423 L N -0.169 120.854 121.223 -0.333 0.000 2.046 423 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 423 L C 2.103 178.828 176.870 -0.242 0.000 1.077 423 L CA 1.121 55.775 54.840 -0.311 0.000 0.747 423 L CB -0.044 41.758 42.059 -0.429 0.000 0.896 423 L HN 0.300 nan 8.230 nan 0.000 0.432 424 M N -0.788 118.597 119.600 -0.358 0.000 2.200 424 M HA -0.153 4.327 4.480 -0.000 0.000 0.265 424 M C 1.987 178.170 176.300 -0.196 0.000 1.066 424 M CA 1.484 56.584 55.300 -0.334 0.000 1.127 424 M CB -1.314 30.915 32.600 -0.618 0.000 1.379 424 M HN 0.358 nan 8.290 nan 0.000 0.420 425 D N 0.390 120.686 120.400 -0.174 0.000 2.117 425 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 425 D C 1.965 178.225 176.300 -0.067 0.000 0.987 425 D CA 1.586 55.528 54.000 -0.098 0.000 0.829 425 D CB -0.154 40.599 40.800 -0.080 0.000 0.961 425 D HN 0.456 nan 8.370 nan 0.000 0.460 426 Q N -0.487 119.270 119.800 -0.071 0.000 2.119 426 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 426 Q C 2.081 178.067 176.000 -0.024 0.000 0.972 426 Q CA 1.007 56.787 55.803 -0.038 0.000 0.847 426 Q CB 0.028 28.745 28.738 -0.035 0.000 0.903 426 Q HN 0.204 nan 8.270 nan 0.000 0.433 427 V N -0.766 119.126 119.914 -0.036 0.000 3.235 427 V HA 0.118 4.238 4.120 -0.000 0.000 0.259 427 V C 0.916 177.010 176.094 0.000 0.000 1.133 427 V CA 1.305 63.601 62.300 -0.007 0.000 1.128 427 V CB 0.278 32.102 31.823 0.002 0.000 0.757 427 V HN 0.682 nan 8.190 nan 0.000 0.469 428 G N 0.310 109.100 108.800 -0.017 0.000 2.142 428 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.225 428 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.225 428 G C -0.122 174.779 174.900 0.001 0.000 1.015 428 G CA 0.287 45.384 45.100 -0.005 0.000 0.716 428 G HN 0.457 nan 8.290 nan 0.000 0.508 429 L N 1.280 122.492 121.223 -0.019 0.000 2.334 429 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 429 L C -1.621 175.232 176.870 -0.029 0.000 1.036 429 L CA -2.378 52.460 54.840 -0.003 0.000 0.807 429 L CB 1.827 43.892 42.059 0.011 0.000 1.231 429 L HN -0.025 nan 8.230 nan 0.000 0.438 430 P HA 0.037 nan 4.420 nan 0.000 0.280 430 P C 0.769 178.081 177.300 0.020 0.000 1.244 430 P CA -0.412 62.693 63.100 0.009 0.000 0.784 430 P CB 1.508 33.230 31.700 0.036 0.000 0.913 431 V N 1.206 121.123 119.914 0.006 0.000 2.828 431 V HA -0.232 3.888 4.120 -0.000 0.000 0.260 431 V C 2.206 178.431 176.094 0.218 0.000 1.101 431 V CA 2.164 64.528 62.300 0.107 0.000 1.123 431 V CB -2.110 29.777 31.823 0.106 0.000 0.704 431 V HN 0.650 nan 8.190 nan 0.000 0.493 432 S N 0.594 116.358 115.700 0.107 0.000 2.420 432 S HA -0.261 4.209 4.470 -0.000 0.000 0.237 432 S C 1.886 176.495 174.600 0.014 0.000 1.023 432 S CA 2.081 60.311 58.200 0.050 0.000 0.991 432 S CB -0.812 62.403 63.200 0.025 0.000 0.792 432 S HN 0.650 nan 8.310 nan 0.000 0.488 433 M N 1.001 120.660 119.600 0.099 0.000 2.279 433 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 433 M C 2.234 178.556 176.300 0.037 0.000 1.062 433 M CA 1.365 56.714 55.300 0.081 0.000 1.099 433 M CB -0.848 31.896 32.600 0.241 0.000 1.394 433 M HN 0.611 nan 8.290 nan 0.000 0.426 434 G N 0.841 109.738 108.800 0.161 0.000 2.920 434 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.208 434 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.208 434 G C 1.010 175.785 174.900 -0.208 0.000 1.159 434 G CA -0.232 44.797 45.100 -0.118 0.000 0.784 434 G HN 0.588 nan 8.290 nan 0.000 0.535 435 R N -0.381 120.008 120.500 -0.185 0.000 2.652 435 R HA 0.365 4.705 4.340 -0.000 0.000 0.372 435 R C -0.320 175.784 176.300 -0.326 0.000 1.104 435 R CA -0.409 55.567 56.100 -0.206 0.000 1.072 435 R CB 0.168 30.389 30.300 -0.133 0.000 1.367 435 R HN 0.084 nan 8.270 nan 0.000 0.577 436 Q N 1.219 120.715 119.800 -0.507 0.000 2.342 436 Q HA 0.478 4.818 4.340 -0.000 0.000 0.267 436 Q C -0.941 174.606 176.000 -0.754 0.000 1.038 436 Q CA -0.629 54.624 55.803 -0.917 0.000 0.832 436 Q CB 2.462 30.024 28.738 -1.960 0.000 1.323 436 Q HN 0.404 nan 8.270 nan 0.000 0.448 437 S N 0.089 115.440 115.700 -0.582 0.000 2.548 437 S HA 0.439 4.909 4.470 -0.000 0.000 0.278 437 S C -0.999 173.617 174.600 0.027 0.000 1.150 437 S CA -0.835 57.257 58.200 -0.180 0.000 0.907 437 S CB 0.885 64.034 63.200 -0.085 0.000 1.108 437 S HN 0.641 nan 8.310 nan 0.000 0.459 438 H N 0.722 119.934 119.070 0.236 0.000 2.548 438 H HA 0.708 5.264 4.556 -0.000 0.000 0.366 438 H C 1.063 176.416 175.328 0.041 0.000 1.433 438 H CA 0.098 56.245 56.048 0.164 0.000 1.443 438 H CB 0.593 30.434 29.762 0.132 0.000 1.594 438 H HN 1.001 nan 8.280 nan 0.000 0.608 448 D N 0.922 121.431 120.400 0.182 0.000 2.277 448 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 448 D C 2.121 178.470 176.300 0.082 0.000 0.962 448 D CA 0.806 54.866 54.000 0.099 0.000 0.865 448 D CB 0.254 41.091 40.800 0.061 0.000 0.939 448 D HN 0.395 nan 8.370 nan 0.000 0.510 449 R N 0.851 121.406 120.500 0.092 0.000 2.090 449 R HA -0.047 4.293 4.340 -0.000 0.000 0.228 449 R C 0.617 176.977 176.300 0.099 0.000 1.110 449 R CA 0.297 56.443 56.100 0.077 0.000 0.973 449 R CB -0.008 30.329 30.300 0.062 0.000 0.869 449 R HN 0.350 nan 8.270 nan 0.000 0.440 450 Q N 0.865 120.749 119.800 0.139 0.000 2.361 450 Q HA 0.147 4.487 4.340 -0.000 0.000 0.276 450 Q C -0.760 175.347 176.000 0.178 0.000 1.022 450 Q CA 0.100 56.015 55.803 0.187 0.000 0.898 450 Q CB 0.750 29.638 28.738 0.249 0.000 1.246 450 Q HN 0.164 nan 8.270 nan 0.000 0.410 451 A N 2.446 125.389 122.820 0.204 0.000 2.586 451 A HA 0.249 4.569 4.320 -0.000 0.000 0.231 451 A C 1.128 178.846 177.584 0.222 0.000 1.055 451 A CA 0.509 52.648 52.037 0.170 0.000 0.756 451 A CB -0.020 19.059 19.000 0.133 0.000 0.988 451 A HN 1.050 nan 8.150 nan 0.000 0.509 452 A N 1.899 124.798 122.820 0.131 0.000 2.066 452 A HA 0.375 4.695 4.320 -0.000 0.000 0.218 452 A C 0.693 178.366 177.584 0.148 0.000 1.157 452 A CA 1.503 53.601 52.037 0.102 0.000 0.670 452 A CB -0.160 18.865 19.000 0.041 0.000 0.804 452 A HN 1.058 nan 8.150 nan 0.000 0.453 453 V N 0.715 120.713 119.914 0.141 0.000 2.760 453 V HA 0.473 4.593 4.120 -0.000 0.000 0.309 453 V C -0.614 175.493 176.094 0.021 0.000 1.077 453 V CA -0.588 61.764 62.300 0.088 0.000 0.910 453 V CB 1.799 33.634 31.823 0.021 0.000 1.008 453 V HN 0.440 nan 8.190 nan 0.000 0.424 454 I N 1.724 122.231 120.570 -0.105 0.000 2.740 454 I HA 0.930 5.100 4.170 -0.000 0.000 0.303 454 I C -1.171 174.856 176.117 -0.150 0.000 1.044 454 I CA -1.015 60.160 61.300 -0.209 0.000 1.064 454 I CB 2.369 40.080 38.000 -0.483 0.000 1.249 454 I HN 0.289 nan 8.210 nan 0.000 0.433 455 V N 4.010 123.861 119.914 -0.105 0.000 2.531 455 V HA 0.658 4.778 4.120 -0.000 0.000 0.301 455 V C 0.502 176.573 176.094 -0.039 0.000 1.034 455 V CA -0.612 61.661 62.300 -0.045 0.000 0.865 455 V CB 1.549 33.362 31.823 -0.017 0.000 0.995 455 V HN 0.970 nan 8.190 nan 0.000 0.424 456 A N 3.089 125.928 122.820 0.032 0.000 2.409 456 A HA 0.631 4.951 4.320 -0.000 0.000 0.262 456 A C -0.171 177.415 177.584 0.002 0.000 1.113 456 A CA 0.147 52.213 52.037 0.050 0.000 0.790 456 A CB 0.161 19.318 19.000 0.260 0.000 1.046 456 A HN 0.925 nan 8.150 nan 0.000 0.496 457 D N 1.390 121.748 120.400 -0.069 0.000 2.351 457 D HA 0.464 5.104 4.640 -0.000 0.000 0.235 457 D C 0.411 176.593 176.300 -0.197 0.000 1.331 457 D CA 1.208 55.162 54.000 -0.078 0.000 0.959 457 D CB -0.012 40.759 40.800 -0.049 0.000 1.432 457 D HN 1.452 nan 8.370 nan 0.000 0.544 458 G N 3.962 112.599 108.800 -0.271 0.000 2.562 458 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.250 458 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.250 458 G C -1.895 172.590 174.900 -0.692 0.000 1.269 458 G CA -0.205 44.472 45.100 -0.704 0.000 0.919 458 G HN 0.457 nan 8.290 nan 0.000 0.574 459 P HA 0.218 nan 4.420 nan 0.000 0.249 459 P C -0.242 176.758 177.300 -0.501 0.000 1.593 459 P CA 0.574 63.275 63.100 -0.664 0.000 0.896 459 P CB -0.674 30.553 31.700 -0.789 0.000 1.581 460 N N -0.365 118.090 118.700 -0.408 0.000 2.591 460 N HA 0.245 4.985 4.740 -0.000 0.000 0.263 460 N C -1.546 173.852 175.510 -0.188 0.000 1.308 460 N CA -0.832 52.056 53.050 -0.271 0.000 0.837 460 N CB 0.715 39.034 38.487 -0.280 0.000 1.548 460 N HN -0.332 nan 8.380 nan 0.000 0.493 461 L N 0.993 122.128 121.223 -0.148 0.000 2.307 461 L HA 0.603 4.943 4.340 -0.000 0.000 0.284 461 L C 0.287 177.106 176.870 -0.085 0.000 1.023 461 L CA -0.423 54.335 54.840 -0.137 0.000 0.810 461 L CB 0.768 42.675 42.059 -0.253 0.000 1.231 461 L HN 0.576 nan 8.230 nan 0.000 0.423 462 R N 1.487 121.938 120.500 -0.082 0.000 2.740 462 R HA 0.442 4.782 4.340 -0.000 0.000 0.282 462 R C -0.300 175.969 176.300 -0.052 0.000 0.969 462 R CA -0.872 55.190 56.100 -0.062 0.000 0.918 462 R CB 1.713 31.979 30.300 -0.057 0.000 1.175 462 R HN 0.562 nan 8.270 nan 0.000 0.464 463 E N 0.693 120.871 120.200 -0.037 0.000 2.415 463 E HA -0.009 4.341 4.350 -0.000 0.000 0.262 463 E C 1.022 177.611 176.600 -0.019 0.000 1.038 463 E CA -0.168 56.220 56.400 -0.021 0.000 0.921 463 E CB 1.004 30.698 29.700 -0.011 0.000 0.950 463 E HN 0.191 nan 8.360 nan 0.000 0.438 464 V N 4.108 124.016 119.914 -0.010 0.000 2.255 464 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 464 V C -0.944 175.146 176.094 -0.006 0.000 1.051 464 V CA 1.851 64.146 62.300 -0.008 0.000 1.018 464 V CB -1.355 30.466 31.823 -0.004 0.000 0.641 464 V HN 0.725 nan 8.190 nan 0.000 0.445 465 P HA -0.109 nan 4.420 nan 0.000 0.231 465 P C 0.670 177.966 177.300 -0.008 0.000 1.158 465 P CA 1.220 64.317 63.100 -0.005 0.000 0.763 465 P CB -0.043 31.655 31.700 -0.003 0.000 0.805 466 D N -0.754 119.639 120.400 -0.012 0.000 2.348 466 D HA 0.106 4.745 4.640 -0.000 0.000 0.211 466 D C 0.835 177.129 176.300 -0.010 0.000 0.998 466 D CA 0.280 54.271 54.000 -0.015 0.000 0.873 466 D CB 0.102 40.887 40.800 -0.025 0.000 0.925 466 D HN 0.236 nan 8.370 nan 0.000 0.524 467 L N 1.013 122.232 121.223 -0.007 0.000 2.334 467 L HA 0.210 4.550 4.340 -0.000 0.000 0.277 467 L C 0.974 177.846 176.870 0.003 0.000 1.075 467 L CA -0.679 54.160 54.840 -0.001 0.000 0.804 467 L CB 1.413 43.472 42.059 -0.001 0.000 1.174 467 L HN -0.134 nan 8.230 nan 0.000 0.438 468 S N 1.828 117.532 115.700 0.008 0.000 2.579 468 S HA 0.179 4.649 4.470 -0.000 0.000 0.275 468 S C -1.787 172.818 174.600 0.010 0.000 1.345 468 S CA -0.972 57.234 58.200 0.009 0.000 1.031 468 S CB 0.885 64.093 63.200 0.014 0.000 0.892 468 S HN 0.444 nan 8.310 nan 0.000 0.529 469 P HA -0.175 nan 4.420 nan 0.000 0.217 469 P C 1.368 178.675 177.300 0.012 0.000 1.148 469 P CA 1.737 64.843 63.100 0.009 0.000 0.834 469 P CB 0.014 31.719 31.700 0.009 0.000 0.783 470 E N -0.144 120.064 120.200 0.014 0.000 2.152 470 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 470 E C 1.749 178.360 176.600 0.017 0.000 0.983 470 E CA 0.922 57.332 56.400 0.016 0.000 0.818 470 E CB -0.325 29.387 29.700 0.019 0.000 0.758 470 E HN -0.070 nan 8.360 nan 0.000 0.467 471 K N 0.308 120.719 120.400 0.018 0.000 2.063 471 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 471 K C 1.141 177.750 176.600 0.016 0.000 1.048 471 K CA 0.938 57.237 56.287 0.019 0.000 0.928 471 K CB -0.513 31.998 32.500 0.018 0.000 0.713 471 K HN 0.239 nan 8.250 nan 0.000 0.442 477 Q N 3.109 122.929 119.800 0.033 0.000 2.283 477 Q HA 0.164 4.504 4.340 -0.000 0.000 0.301 477 Q C 1.053 177.090 176.000 0.061 0.000 1.063 477 Q CA 0.745 56.571 55.803 0.037 0.000 0.952 477 Q CB 0.681 29.440 28.738 0.035 0.000 1.166 477 Q HN 0.613 nan 8.270 nan 0.000 0.381 478 K N 1.717 122.141 120.400 0.039 0.000 2.505 478 K HA 0.047 4.367 4.320 -0.000 0.000 0.192 478 K C -0.279 176.370 176.600 0.082 0.000 1.025 478 K CA 0.525 56.831 56.287 0.032 0.000 1.086 478 K CB 0.505 32.970 32.500 -0.059 0.000 0.840 478 K HN 0.421 nan 8.250 nan 0.000 0.514 479 D N 0.760 121.241 120.400 0.135 0.000 2.379 479 D HA 0.067 4.707 4.640 -0.000 0.000 0.208 479 D C -0.602 175.849 176.300 0.252 0.000 1.065 479 D CA 0.118 54.249 54.000 0.220 0.000 0.848 479 D CB 0.739 41.598 40.800 0.098 0.000 0.949 479 D HN -0.045 nan 8.370 nan 0.000 0.509 480 V N 1.714 121.743 119.914 0.191 0.000 2.398 480 V HA 0.428 4.548 4.120 -0.000 0.000 0.286 480 V C -0.161 175.988 176.094 0.092 0.000 1.026 480 V CA -0.640 61.718 62.300 0.096 0.000 0.868 480 V CB 1.736 33.591 31.823 0.053 0.000 0.982 480 V HN -0.079 nan 8.190 nan 0.000 0.443 481 L N 5.756 126.988 121.223 0.015 0.000 2.362 481 L HA 0.640 4.980 4.340 -0.000 0.000 0.271 481 L C -0.805 176.134 176.870 0.115 0.000 1.002 481 L CA -0.481 54.379 54.840 0.033 0.000 0.818 481 L CB 2.177 44.171 42.059 -0.109 0.000 1.298 481 L HN 0.372 nan 8.230 nan 0.000 0.420 482 I N 2.088 122.760 120.570 0.170 0.000 2.433 482 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 482 I C 0.374 176.574 176.117 0.138 0.000 1.001 482 I CA -0.765 60.583 61.300 0.079 0.000 1.119 482 I CB 1.793 39.631 38.000 -0.271 0.000 1.289 482 I HN 0.640 nan 8.210 nan 0.000 0.438 483 A N 5.930 128.753 122.820 0.004 0.000 2.438 483 A HA 0.195 4.515 4.320 -0.000 0.000 0.280 483 A C 0.141 177.631 177.584 -0.158 0.000 1.160 483 A CA -0.300 51.514 52.037 -0.373 0.000 0.821 483 A CB -0.431 18.363 19.000 -0.343 0.000 1.101 483 A HN 0.657 nan 8.150 nan 0.000 0.515 484 D N 1.610 121.922 120.400 -0.146 0.000 2.360 484 D HA 0.328 4.968 4.640 -0.000 0.000 0.242 484 D C 0.311 176.582 176.300 -0.049 0.000 1.184 484 D CA 0.519 54.513 54.000 -0.011 0.000 0.930 484 D CB 0.669 41.454 40.800 -0.025 0.000 1.161 484 D HN 0.541 nan 8.370 nan 0.000 0.447 485 R N 0.606 121.109 120.500 0.005 0.000 2.673 485 R HA 0.204 4.544 4.340 -0.000 0.000 0.281 485 R C 0.013 176.313 176.300 0.000 0.000 0.991 485 R CA -0.862 55.239 56.100 0.001 0.000 0.896 485 R CB 1.532 31.846 30.300 0.024 0.000 1.201 485 R HN 0.496 nan 8.270 nan 0.000 0.457 486 N N 0.381 119.080 118.700 -0.001 0.000 2.328 486 N HA -0.060 4.679 4.740 -0.000 0.000 0.277 486 N C 0.665 176.178 175.510 0.004 0.000 1.286 486 N CA -0.206 52.843 53.050 -0.002 0.000 0.949 486 N CB 0.282 38.772 38.487 0.004 0.000 1.136 486 N HN 0.637 nan 8.380 nan 0.000 0.550 487 E N -0.472 119.728 120.200 0.001 0.000 2.153 487 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 487 E C 0.811 177.417 176.600 0.009 0.000 0.988 487 E CA 1.002 57.404 56.400 0.004 0.000 0.811 487 E CB -0.001 29.699 29.700 0.001 0.000 0.746 487 E HN 0.489 nan 8.360 nan 0.000 0.466 488 K N -0.929 119.478 120.400 0.011 0.000 2.555 488 K HA -0.024 4.296 4.320 -0.000 0.000 0.193 488 K C 1.118 177.728 176.600 0.016 0.000 1.032 488 K CA 0.589 56.884 56.287 0.014 0.000 1.004 488 K CB 0.262 32.771 32.500 0.015 0.000 0.804 488 K HN 0.300 nan 8.250 nan 0.000 0.496 489 G N 2.280 111.091 108.800 0.018 0.000 2.157 489 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.239 489 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.239 489 G C -0.136 174.778 174.900 0.023 0.000 0.982 489 G CA 0.225 45.338 45.100 0.021 0.000 0.650 489 G HN 0.477 nan 8.290 nan 0.000 0.527 490 Q N 0.396 120.211 119.800 0.026 0.000 2.235 490 Q HA 0.668 5.008 4.340 -0.000 0.000 0.256 490 Q C -0.044 175.976 176.000 0.034 0.000 0.951 490 Q CA -1.059 54.766 55.803 0.037 0.000 0.890 490 Q CB 1.615 30.383 28.738 0.049 0.000 1.279 490 Q HN 0.229 nan 8.270 nan 0.000 0.444 491 R N 1.637 122.164 120.500 0.045 0.000 2.484 491 R HA 0.004 4.344 4.340 -0.000 0.000 0.293 491 R C 1.039 177.345 176.300 0.011 0.000 1.023 491 R CA 0.814 56.922 56.100 0.012 0.000 1.037 491 R CB 0.401 30.721 30.300 0.033 0.000 0.951 491 R HN 0.937 nan 8.270 nan 0.000 0.418 492 T N -1.123 113.344 114.554 -0.145 0.000 3.057 492 T HA 0.105 4.455 4.350 -0.000 0.000 0.254 492 T C 1.373 175.570 174.700 -0.839 0.000 1.094 492 T CA 0.580 62.531 62.100 -0.248 0.000 1.088 492 T CB 0.329 69.099 68.868 -0.164 0.000 0.934 492 T HN 0.774 nan 8.240 nan 0.000 0.497 493 G N 1.392 109.657 108.800 -0.891 0.000 2.234 493 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.235 493 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.235 493 G C 0.423 174.956 174.900 -0.613 0.000 0.997 493 G CA 0.413 44.801 45.100 -1.188 0.000 0.623 493 G HN 1.173 nan 8.290 nan 0.000 0.514 494 T N -1.538 112.750 114.554 -0.444 0.000 2.874 494 T HA 0.662 5.012 4.350 -0.000 0.000 0.281 494 T C -0.309 174.182 174.700 -0.349 0.000 0.994 494 T CA -0.379 61.575 62.100 -0.243 0.000 1.015 494 T CB 1.931 70.732 68.868 -0.112 0.000 1.028 494 T HN 0.397 nan 8.240 nan 0.000 0.523 495 Y N -0.485 119.809 120.300 -0.010 0.000 2.409 495 Y HA 0.569 5.119 4.550 0.000 0.000 0.343 495 Y C 0.461 176.380 175.900 0.033 0.000 0.973 495 Y CA -0.697 57.407 58.100 0.007 0.000 1.064 495 Y CB 2.791 41.238 38.460 -0.021 0.000 1.207 495 Y HN 0.811 nan 8.280 nan 0.000 0.452 496 T N 2.738 117.434 114.554 0.237 0.000 2.893 496 T HA 0.171 4.521 4.350 -0.000 0.000 0.293 496 T C -0.752 174.097 174.700 0.250 0.000 1.027 496 T CA -1.031 61.189 62.100 0.201 0.000 0.988 496 T CB 1.136 70.108 68.868 0.174 0.000 1.043 496 T HN 0.492 nan 8.240 nan 0.000 0.461 497 N N 1.821 120.646 118.700 0.208 0.000 2.407 497 N HA -0.044 4.696 4.740 -0.000 0.000 0.250 497 N C 1.747 177.420 175.510 0.272 0.000 1.236 497 N CA -0.030 53.171 53.050 0.251 0.000 0.879 497 N CB 0.862 39.532 38.487 0.305 0.000 1.088 497 N HN 0.477 nan 8.380 nan 0.000 0.450 498 V N 2.011 122.039 119.914 0.190 0.000 2.453 498 V HA -0.212 3.908 4.120 -0.000 0.000 0.252 498 V C 2.141 178.354 176.094 0.198 0.000 1.068 498 V CA 1.663 64.054 62.300 0.152 0.000 1.070 498 V CB -0.954 30.892 31.823 0.039 0.000 0.664 498 V HN 0.487 nan 8.190 nan 0.000 0.461 499 V N 0.164 120.171 119.914 0.156 0.000 2.490 499 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 499 V C 2.877 179.037 176.094 0.109 0.000 1.061 499 V CA 2.158 64.525 62.300 0.111 0.000 1.064 499 V CB -0.767 31.101 31.823 0.076 0.000 0.670 499 V HN 0.558 nan 8.190 nan 0.000 0.461 500 E N -0.781 119.497 120.200 0.130 0.000 2.150 500 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 500 E C 2.102 178.731 176.600 0.049 0.000 0.985 500 E CA 1.193 57.634 56.400 0.068 0.000 0.814 500 E CB -0.246 29.476 29.700 0.037 0.000 0.752 500 E HN 0.719 nan 8.360 nan 0.000 0.466 501 Y N 1.389 121.704 120.300 0.025 0.000 2.181 501 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 501 Y C 2.465 178.374 175.900 0.015 0.000 1.146 501 Y CA 1.398 59.510 58.100 0.019 0.000 1.164 501 Y CB -0.109 38.364 38.460 0.022 0.000 0.982 501 Y HN 0.102 nan 8.280 nan 0.000 0.515 502 E N -0.167 120.135 120.200 0.169 0.000 2.077 502 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 502 E C 2.408 179.040 176.600 0.053 0.000 0.989 502 E CA 0.943 57.400 56.400 0.095 0.000 0.800 502 E CB -0.065 29.683 29.700 0.079 0.000 0.746 502 E HN 0.318 nan 8.360 nan 0.000 0.452 503 R N 0.452 120.976 120.500 0.040 0.000 2.066 503 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 503 R C 2.029 178.329 176.300 -0.001 0.000 1.131 503 R CA 1.044 57.153 56.100 0.016 0.000 0.955 503 R CB -0.126 30.180 30.300 0.010 0.000 0.851 503 R HN 0.177 nan 8.270 nan 0.000 0.432 504 L N 0.894 122.105 121.223 -0.019 0.000 2.599 504 L HA 0.146 4.486 4.340 -0.000 0.000 0.230 504 L C 0.602 177.457 176.870 -0.025 0.000 1.141 504 L CA 0.073 54.889 54.840 -0.040 0.000 0.877 504 L CB -0.118 41.887 42.059 -0.090 0.000 1.009 504 L HN 0.326 nan 8.230 nan 0.000 0.447 505 M N -0.802 118.801 119.600 0.005 0.000 2.393 505 M HA -0.242 4.238 4.480 -0.000 0.000 0.201 505 M C -0.272 176.044 176.300 0.027 0.000 0.403 505 M CA 1.091 56.405 55.300 0.023 0.000 0.471 505 M CB -1.486 31.123 32.600 0.014 0.000 1.669 505 M HN 0.229 nan 8.290 nan 0.000 0.864 506 M N 0.697 120.313 119.600 0.026 0.000 2.120 506 M HA 0.268 4.748 4.480 -0.000 0.000 0.354 506 M C 0.677 177.098 176.300 0.202 0.000 1.287 506 M CA -0.004 55.317 55.300 0.035 0.000 1.103 506 M CB 1.067 33.553 32.600 -0.190 0.000 1.623 506 M HN 0.071 nan 8.290 nan 0.000 0.471 507 K N 2.752 123.244 120.400 0.154 0.000 2.448 507 K HA 0.119 4.439 4.320 -0.000 0.000 0.278 507 K C -0.721 176.022 176.600 0.238 0.000 1.009 507 K CA -0.408 55.973 56.287 0.156 0.000 0.995 507 K CB 0.561 33.114 32.500 0.088 0.000 0.917 507 K HN 0.449 nan 8.250 nan 0.000 0.481 508 L N 6.438 127.726 121.223 0.108 0.000 2.485 508 L HA 0.107 4.447 4.340 -0.000 0.000 0.275 508 L C -1.940 174.935 176.870 0.007 0.000 1.207 508 L CA -1.464 53.339 54.840 -0.062 0.000 0.855 508 L CB -0.142 41.824 42.059 -0.155 0.000 1.114 508 L HN 0.606 nan 8.230 nan 0.000 0.485 509 P HA 0.089 nan 4.420 nan 0.000 0.269 509 P C 0.445 177.739 177.300 -0.009 0.000 1.215 509 P CA -0.133 62.976 63.100 0.014 0.000 0.780 509 P CB 0.388 32.096 31.700 0.014 0.000 0.898 510 S N 1.011 116.713 115.700 0.002 0.000 2.382 510 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 510 S C 1.403 176.000 174.600 -0.005 0.000 1.027 510 S CA 1.499 59.699 58.200 -0.001 0.000 0.991 510 S CB -1.190 62.013 63.200 0.005 0.000 0.823 510 S HN 0.583 nan 8.310 nan 0.000 0.469 511 D N 3.350 123.749 120.400 -0.002 0.000 2.104 511 D HA -0.103 4.537 4.640 -0.000 0.000 0.194 511 D C 1.995 178.290 176.300 -0.008 0.000 0.994 511 D CA 1.564 55.563 54.000 -0.001 0.000 0.830 511 D CB -1.005 39.799 40.800 0.006 0.000 0.959 511 D HN 0.519 nan 8.370 nan 0.000 0.452 512 A N 1.049 123.855 122.820 -0.023 0.000 1.902 512 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 512 A C 2.483 180.039 177.584 -0.047 0.000 1.181 512 A CA 2.749 54.760 52.037 -0.043 0.000 0.623 512 A CB -1.118 17.827 19.000 -0.092 0.000 0.818 512 A HN 0.420 nan 8.150 nan 0.000 0.443 513 A N 0.306 123.099 122.820 -0.044 0.000 1.877 513 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 513 A C 2.228 179.800 177.584 -0.020 0.000 1.186 513 A CA 1.792 53.808 52.037 -0.035 0.000 0.620 513 A CB -0.712 18.274 19.000 -0.024 0.000 0.822 513 A HN 0.790 nan 8.150 nan 0.000 0.443 514 Q N -0.461 119.332 119.800 -0.012 0.000 2.291 514 Q HA -0.003 4.337 4.340 -0.000 0.000 0.205 514 Q C 1.807 177.803 176.000 -0.006 0.000 0.970 514 Q CA 1.328 57.127 55.803 -0.007 0.000 0.876 514 Q CB -0.411 28.325 28.738 -0.002 0.000 0.935 514 Q HN 0.594 nan 8.270 nan 0.000 0.455 515 L N 0.353 121.571 121.223 -0.008 0.000 2.156 515 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 515 L C 2.056 178.921 176.870 -0.007 0.000 1.095 515 L CA 0.659 55.496 54.840 -0.005 0.000 0.770 515 L CB -0.013 42.045 42.059 -0.002 0.000 0.914 515 L HN 0.261 nan 8.230 nan 0.000 0.439 516 L N -0.737 120.478 121.223 -0.013 0.000 2.591 516 L HA 0.168 4.508 4.340 -0.000 0.000 0.228 516 L C 1.417 178.282 176.870 -0.009 0.000 1.133 516 L CA -0.551 54.281 54.840 -0.013 0.000 0.880 516 L CB -0.441 41.604 42.059 -0.023 0.000 1.033 516 L HN 0.116 nan 8.230 nan 0.000 0.450 517 A N 0.000 122.816 122.820 -0.007 0.000 2.254 517 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 517 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 517 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 517 A HN 0.000 nan 8.150 nan 0.000 0.486