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 1vfd_1_A DATA FIRST_RESID 5 DATA SEQUENCE SVQWcAVSQP EATKcFQWQR NMRRVRGPPV ScIKRDSPIQ cIQAIAENRA DATA SEQUENCE DAVTLDGGFI YEAGLAPYKL RPVAAEVYGT ERQPRTHYYA VAVVKKGGSF DATA SEQUENCE QLNELQGLKS cHTGLRETAG WNVPIGTLRP FLNWTGPPEP IEAAVARFFS DATA SEQUENCE AScVPGADKG QFPNLcRLcA GTGENKcAFS SQEPYFSYSG AFKcLRDGAG DATA SEQUENCE DVAFIRESTV FEDLSDEAER DEYELLcPDN TRKPVDKFKD cHLARVPSHA DATA SEQUENCE VVARSVNGKE DAIWNLLRQA QEKFGKDKSP KFQLFGSPSG QKDLLFKDSA DATA SEQUENCE IGFSRVPPRI DSGLYLGSGY F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.593 174.600 -0.012 0.000 1.055 5 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 5 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 6 V N 3.387 123.292 119.914 -0.015 0.000 2.333 6 V HA 0.457 4.577 4.120 -0.001 0.000 0.274 6 V C 0.161 176.273 176.094 0.031 0.000 1.028 6 V CA -0.486 61.825 62.300 0.019 0.000 0.851 6 V CB 1.092 32.958 31.823 0.071 0.000 1.000 6 V HN 0.844 nan 8.190 nan 0.000 0.456 7 Q N 4.408 124.220 119.800 0.020 0.000 2.307 7 Q HA 0.146 4.486 4.340 -0.001 0.000 0.259 7 Q C -0.658 175.375 176.000 0.055 0.000 0.998 7 Q CA -0.073 55.746 55.803 0.027 0.000 0.923 7 Q CB 1.500 30.236 28.738 -0.003 0.000 1.196 7 Q HN 0.782 nan 8.270 nan 0.000 0.416 8 W N 3.394 124.656 121.300 -0.064 0.000 2.365 8 W HA 0.199 4.859 4.660 -0.001 0.000 0.316 8 W C -0.669 175.829 176.519 -0.035 0.000 1.164 8 W CA -0.934 56.403 57.345 -0.013 0.000 1.204 8 W CB 1.411 30.907 29.460 0.060 0.000 1.213 8 W HN 0.548 nan 8.180 nan 0.000 0.539 9 c N 6.888 125.358 118.600 -0.215 0.000 2.227 9 c HA 0.627 5.197 4.570 -0.001 0.000 0.333 9 c C 0.746 174.874 174.090 0.062 0.000 1.145 9 c CA -0.395 55.890 56.329 -0.073 0.000 1.643 9 c CB -1.585 40.825 42.510 -0.166 0.000 2.185 9 c HN 0.576 nan 8.230 nan 0.000 0.497 10 A N 4.533 127.415 122.820 0.103 0.000 2.386 10 A HA 0.459 4.778 4.320 -0.001 0.000 0.248 10 A C 0.714 178.309 177.584 0.019 0.000 1.082 10 A CA -0.107 51.977 52.037 0.078 0.000 0.789 10 A CB 0.495 19.498 19.000 0.005 0.000 1.025 10 A HN 0.911 nan 8.150 nan 0.000 0.490 11 V N 1.033 120.959 119.914 0.021 0.000 3.477 11 V HA 0.223 4.343 4.120 -0.001 0.000 0.297 11 V C 0.440 176.536 176.094 0.003 0.000 1.433 11 V CA 1.122 63.423 62.300 0.002 0.000 1.052 11 V CB -0.845 30.987 31.823 0.014 0.000 0.895 11 V HN 1.199 nan 8.190 nan 0.000 0.438 12 S N -2.460 113.246 115.700 0.009 0.000 2.627 12 S HA 0.264 4.734 4.470 -0.001 0.000 0.268 12 S C -0.045 174.566 174.600 0.018 0.000 1.130 12 S CA -0.548 57.658 58.200 0.010 0.000 0.819 12 S CB 1.610 64.820 63.200 0.016 0.000 1.100 12 S HN -0.158 nan 8.310 nan 0.000 0.465 13 Q N 0.102 119.918 119.800 0.027 0.000 2.226 13 Q HA 0.056 4.396 4.340 -0.001 0.000 0.204 13 Q C -0.994 175.040 176.000 0.057 0.000 0.975 13 Q CA 1.696 57.528 55.803 0.048 0.000 0.866 13 Q CB -1.573 27.196 28.738 0.051 0.000 0.915 13 Q HN 0.556 nan 8.270 nan 0.000 0.440 14 P HA -0.090 nan 4.420 nan 0.000 0.215 14 P C 1.080 178.410 177.300 0.051 0.000 1.157 14 P CA 1.083 64.214 63.100 0.052 0.000 0.859 14 P CB -0.027 31.701 31.700 0.047 0.000 0.786 15 E N -0.383 119.839 120.200 0.037 0.000 2.077 15 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 15 E C 2.015 178.617 176.600 0.003 0.000 0.989 15 E CA 1.262 57.675 56.400 0.022 0.000 0.800 15 E CB -0.499 29.215 29.700 0.024 0.000 0.746 15 E HN 0.108 nan 8.360 nan 0.000 0.452 16 A N 0.910 123.721 122.820 -0.016 0.000 1.940 16 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 16 A C 2.368 179.902 177.584 -0.083 0.000 1.176 16 A CA 1.989 53.953 52.037 -0.122 0.000 0.631 16 A CB -0.777 18.189 19.000 -0.057 0.000 0.814 16 A HN 0.190 nan 8.150 nan 0.000 0.446 17 T N -0.451 114.170 114.554 0.111 0.000 2.812 17 T HA -0.100 4.250 4.350 -0.001 0.000 0.264 17 T C 1.968 176.780 174.700 0.186 0.000 1.042 17 T CA 1.649 63.882 62.100 0.222 0.000 1.140 17 T CB -0.166 68.796 68.868 0.157 0.000 0.870 17 T HN 0.657 nan 8.240 nan 0.000 0.445 18 K N 0.724 121.203 120.400 0.132 0.000 2.063 18 K HA -0.108 4.211 4.320 -0.001 0.000 0.208 18 K C 2.492 179.234 176.600 0.237 0.000 1.048 18 K CA 1.456 57.846 56.287 0.172 0.000 0.928 18 K CB -0.843 31.709 32.500 0.088 0.000 0.713 18 K HN 0.362 nan 8.250 nan 0.000 0.442 19 c N -0.007 118.678 118.600 0.143 0.000 2.432 19 c HA 0.044 4.614 4.570 -0.001 0.000 0.280 19 c C 2.095 176.254 174.090 0.115 0.000 1.353 19 c CA 0.184 56.620 56.329 0.178 0.000 1.766 19 c CB -1.280 41.222 42.510 -0.014 0.000 1.924 19 c HN 0.566 nan 8.230 nan 0.000 0.509 20 F N 0.790 120.785 119.950 0.075 0.000 2.512 20 F HA 0.099 4.625 4.527 -0.001 0.000 0.296 20 F C 2.545 178.307 175.800 -0.064 0.000 1.110 20 F CA 1.043 59.043 58.000 -0.001 0.000 1.446 20 F CB -0.652 38.350 39.000 0.002 0.000 1.092 20 F HN 0.316 nan 8.300 nan 0.000 0.554 21 Q N -1.695 118.181 119.800 0.125 0.000 2.245 21 Q HA -0.194 4.145 4.340 -0.001 0.000 0.201 21 Q C 1.977 177.664 176.000 -0.521 0.000 0.955 21 Q CA 1.008 56.738 55.803 -0.122 0.000 0.870 21 Q CB -0.359 28.369 28.738 -0.017 0.000 0.945 21 Q HN 0.451 nan 8.270 nan 0.000 0.461 22 W N 2.282 123.217 121.300 -0.608 0.000 2.379 22 W HA -0.205 4.455 4.660 -0.000 0.000 0.307 22 W C 2.125 178.367 176.519 -0.462 0.000 1.200 22 W CA 1.928 58.820 57.345 -0.756 0.000 1.297 22 W CB -0.453 28.934 29.460 -0.122 0.000 1.140 22 W HN 0.213 nan 8.180 nan 0.000 0.507 23 Q N 0.035 119.741 119.800 -0.156 0.000 2.167 23 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 23 Q C 2.195 178.106 176.000 -0.147 0.000 0.970 23 Q CA 1.750 57.432 55.803 -0.203 0.000 0.855 23 Q CB -0.582 28.098 28.738 -0.096 0.000 0.911 23 Q HN 0.228 nan 8.270 nan 0.000 0.438 24 R N -0.041 120.371 120.500 -0.148 0.000 2.153 24 R HA 0.044 4.383 4.340 -0.001 0.000 0.218 24 R C 1.733 177.932 176.300 -0.167 0.000 1.072 24 R CA 1.205 57.225 56.100 -0.133 0.000 0.990 24 R CB 0.162 30.384 30.300 -0.131 0.000 0.889 24 R HN 0.393 nan 8.270 nan 0.000 0.452 25 N N -0.471 118.039 118.700 -0.317 0.000 2.333 25 N HA -0.069 4.670 4.740 -0.001 0.000 0.178 25 N C 1.337 176.889 175.510 0.070 0.000 1.018 25 N CA 0.848 53.712 53.050 -0.311 0.000 0.882 25 N CB 0.109 37.976 38.487 -1.034 0.000 0.984 25 N HN 0.094 nan 8.380 nan 0.000 0.434 26 M N 0.796 120.421 119.600 0.041 0.000 2.175 26 M HA 0.020 4.500 4.480 -0.001 0.000 0.264 26 M C 2.006 178.342 176.300 0.061 0.000 1.063 26 M CA 1.022 56.405 55.300 0.138 0.000 1.119 26 M CB -0.780 31.794 32.600 -0.042 0.000 1.377 26 M HN 0.022 nan 8.290 nan 0.000 0.415 27 R N -0.828 119.671 120.500 -0.002 0.000 2.081 27 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 27 R C 2.380 178.690 176.300 0.017 0.000 1.131 27 R CA 1.312 57.408 56.100 -0.006 0.000 0.960 27 R CB -0.160 30.123 30.300 -0.028 0.000 0.856 27 R HN 0.271 nan 8.270 nan 0.000 0.436 28 R N 0.295 120.813 120.500 0.031 0.000 2.120 28 R HA -0.090 4.250 4.340 -0.001 0.000 0.234 28 R C 1.293 177.633 176.300 0.066 0.000 1.123 28 R CA 1.539 57.666 56.100 0.045 0.000 0.975 28 R CB 0.218 30.547 30.300 0.049 0.000 0.866 28 R HN 0.164 nan 8.270 nan 0.000 0.446 29 V N -0.605 119.371 119.914 0.102 0.000 3.444 29 V HA 0.220 4.340 4.120 -0.001 0.000 0.308 29 V C -0.015 176.099 176.094 0.033 0.000 1.371 29 V CA -0.248 62.092 62.300 0.066 0.000 1.141 29 V CB -0.595 31.258 31.823 0.051 0.000 1.037 29 V HN 0.302 nan 8.190 nan 0.000 0.433 30 R N 0.555 121.074 120.500 0.031 0.000 3.322 30 R HA -0.160 4.180 4.340 -0.001 0.000 0.253 30 R C 0.773 177.075 176.300 0.004 0.000 0.987 30 R CA 0.682 56.788 56.100 0.011 0.000 0.666 30 R CB -2.054 28.249 30.300 0.005 0.000 1.072 30 R HN 0.720 nan 8.270 nan 0.000 0.447 31 G N 0.550 109.357 108.800 0.011 0.000 2.583 31 G HA2 0.644 4.604 3.960 -0.001 0.000 0.280 31 G HA3 0.644 4.604 3.960 -0.001 0.000 0.280 31 G C -2.351 172.540 174.900 -0.015 0.000 1.376 31 G CA -1.302 43.798 45.100 -0.000 0.000 1.043 31 G HN 0.023 nan 8.290 nan 0.000 0.538 32 P HA 0.257 nan 4.420 nan 0.000 0.271 32 P C -2.434 174.817 177.300 -0.081 0.000 1.216 32 P CA -0.976 62.099 63.100 -0.042 0.000 0.771 32 P CB 0.761 32.437 31.700 -0.040 0.000 0.864 33 P HA 0.144 nan 4.420 nan 0.000 0.279 33 P C -0.856 176.326 177.300 -0.196 0.000 1.239 33 P CA -0.075 62.949 63.100 -0.126 0.000 0.789 33 P CB 1.020 32.675 31.700 -0.076 0.000 0.933 34 V N 1.700 121.429 119.914 -0.310 0.000 2.769 34 V HA 0.628 4.747 4.120 -0.001 0.000 0.312 34 V C -0.455 175.499 176.094 -0.233 0.000 1.061 34 V CA -0.454 61.606 62.300 -0.401 0.000 0.931 34 V CB 2.119 33.336 31.823 -1.009 0.000 1.010 34 V HN 0.750 nan 8.190 nan 0.000 0.433 35 S N 4.339 119.965 115.700 -0.124 0.000 2.599 35 S HA 0.753 5.223 4.470 -0.001 0.000 0.294 35 S C -0.956 173.627 174.600 -0.027 0.000 1.094 35 S CA -0.505 57.669 58.200 -0.043 0.000 0.931 35 S CB 1.428 64.623 63.200 -0.008 0.000 1.093 35 S HN 0.988 nan 8.310 nan 0.000 0.488 36 c N 3.745 122.302 118.600 -0.072 0.000 2.455 36 c HA 0.727 5.297 4.570 -0.001 0.000 0.320 36 c C -0.877 173.150 174.090 -0.105 0.000 1.226 36 c CA -0.981 55.258 56.329 -0.151 0.000 1.569 36 c CB 0.421 42.612 42.510 -0.531 0.000 2.200 36 c HN 0.725 nan 8.230 nan 0.000 0.491 37 I N 2.762 123.299 120.570 -0.054 0.000 2.545 37 I HA 0.487 4.656 4.170 -0.001 0.000 0.292 37 I C -0.152 175.942 176.117 -0.039 0.000 1.040 37 I CA -0.332 60.950 61.300 -0.030 0.000 1.068 37 I CB 1.823 39.810 38.000 -0.021 0.000 1.251 37 I HN 0.666 nan 8.210 nan 0.000 0.424 38 K N 5.730 126.115 120.400 -0.026 0.000 2.164 38 K HA 0.685 5.004 4.320 -0.001 0.000 0.258 38 K C -0.954 175.634 176.600 -0.021 0.000 0.951 38 K CA -0.531 55.742 56.287 -0.022 0.000 0.844 38 K CB 2.257 34.753 32.500 -0.007 0.000 1.099 38 K HN 0.642 nan 8.250 nan 0.000 0.435 39 R N 0.912 121.395 120.500 -0.028 0.000 2.781 39 R HA 0.248 4.588 4.340 -0.001 0.000 0.269 39 R C -0.405 175.872 176.300 -0.039 0.000 1.025 39 R CA -0.410 55.667 56.100 -0.039 0.000 0.914 39 R CB 1.186 31.451 30.300 -0.058 0.000 1.236 39 R HN 0.574 nan 8.270 nan 0.000 0.465 40 D N -0.546 119.827 120.400 -0.045 0.000 2.379 40 D HA 0.094 4.734 4.640 -0.001 0.000 0.208 40 D C -0.211 176.062 176.300 -0.046 0.000 1.065 40 D CA 0.548 54.524 54.000 -0.040 0.000 0.848 40 D CB 0.770 41.549 40.800 -0.035 0.000 0.949 40 D HN 0.378 nan 8.370 nan 0.000 0.509 41 S N -0.765 114.889 115.700 -0.077 0.000 2.625 41 S HA 0.417 4.887 4.470 -0.001 0.000 0.271 41 S C -2.555 171.920 174.600 -0.210 0.000 1.161 41 S CA -1.058 57.080 58.200 -0.103 0.000 0.820 41 S CB 2.468 65.592 63.200 -0.127 0.000 1.137 41 S HN -0.379 nan 8.310 nan 0.000 0.470 42 P HA 0.028 nan 4.420 nan 0.000 0.215 42 P C 1.620 178.602 177.300 -0.529 0.000 1.157 42 P CA 0.709 63.466 63.100 -0.572 0.000 0.863 42 P CB -0.079 30.851 31.700 -1.284 0.000 0.787 43 I N -0.696 119.553 120.570 -0.535 0.000 2.567 43 I HA -0.229 3.941 4.170 -0.001 0.000 0.257 43 I C 1.838 177.796 176.117 -0.265 0.000 1.184 43 I CA 1.759 62.874 61.300 -0.309 0.000 1.451 43 I CB -0.557 37.355 38.000 -0.148 0.000 1.089 43 I HN -0.061 nan 8.210 nan 0.000 0.441 44 Q N -0.974 118.693 119.800 -0.222 0.000 2.331 44 Q HA -0.091 4.248 4.340 -0.001 0.000 0.203 44 Q C 2.318 178.219 176.000 -0.166 0.000 0.944 44 Q CA 1.215 56.920 55.803 -0.164 0.000 0.892 44 Q CB 0.026 28.693 28.738 -0.118 0.000 0.983 44 Q HN 0.586 nan 8.270 nan 0.000 0.482 45 c N 0.032 118.514 118.600 -0.196 0.000 2.492 45 c HA 0.046 4.616 4.570 -0.001 0.000 0.279 45 c C 2.536 176.508 174.090 -0.195 0.000 1.335 45 c CA -0.041 56.182 56.329 -0.177 0.000 1.734 45 c CB -0.615 41.786 42.510 -0.180 0.000 2.027 45 c HN 0.458 nan 8.230 nan 0.000 0.496 46 I N 0.796 121.217 120.570 -0.248 0.000 2.151 46 I HA -0.332 3.838 4.170 -0.001 0.000 0.243 46 I C 2.566 178.524 176.117 -0.264 0.000 1.080 46 I CA 1.771 62.903 61.300 -0.281 0.000 1.339 46 I CB -0.519 37.228 38.000 -0.422 0.000 1.039 46 I HN 0.483 nan 8.210 nan 0.000 0.409 47 Q N 0.252 119.880 119.800 -0.287 0.000 2.119 47 Q HA -0.125 4.215 4.340 -0.001 0.000 0.201 47 Q C 2.354 178.329 176.000 -0.042 0.000 0.972 47 Q CA 1.576 57.300 55.803 -0.132 0.000 0.847 47 Q CB -0.223 28.459 28.738 -0.094 0.000 0.903 47 Q HN 0.575 nan 8.270 nan 0.000 0.433 48 A N 0.328 123.102 122.820 -0.078 0.000 2.016 48 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 48 A C 1.930 179.481 177.584 -0.054 0.000 1.162 48 A CA 0.645 52.650 52.037 -0.054 0.000 0.662 48 A CB -0.262 18.699 19.000 -0.065 0.000 0.812 48 A HN 0.288 nan 8.150 nan 0.000 0.450 49 I N -0.615 119.908 120.570 -0.079 0.000 2.406 49 I HA -0.167 4.003 4.170 -0.001 0.000 0.249 49 I C 2.757 178.855 176.117 -0.031 0.000 1.122 49 I CA 0.889 62.143 61.300 -0.077 0.000 1.431 49 I CB -0.023 37.908 38.000 -0.116 0.000 1.087 49 I HN 0.341 nan 8.210 nan 0.000 0.424 50 A N 0.480 123.302 122.820 0.003 0.000 2.066 50 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 50 A C 1.897 179.509 177.584 0.046 0.000 1.157 50 A CA 1.347 53.424 52.037 0.066 0.000 0.670 50 A CB -0.434 18.700 19.000 0.224 0.000 0.804 50 A HN 0.615 nan 8.150 nan 0.000 0.453 51 E N -1.094 119.122 120.200 0.027 0.000 2.451 51 E HA 0.095 4.445 4.350 -0.001 0.000 0.194 51 E C -0.143 176.459 176.600 0.002 0.000 1.027 51 E CA -0.138 56.273 56.400 0.018 0.000 0.914 51 E CB -0.454 29.260 29.700 0.025 0.000 1.054 51 E HN 0.419 nan 8.360 nan 0.000 0.461 52 N N 1.242 119.939 118.700 -0.005 0.000 2.747 52 N HA -0.163 4.577 4.740 -0.001 0.000 0.249 52 N C 0.386 175.887 175.510 -0.014 0.000 1.107 52 N CA 0.491 53.534 53.050 -0.011 0.000 0.707 52 N CB -0.410 38.073 38.487 -0.006 0.000 1.054 52 N HN 0.375 nan 8.380 nan 0.000 0.555 53 R N -0.534 119.954 120.500 -0.020 0.000 2.265 53 R HA 0.333 4.673 4.340 -0.001 0.000 0.194 53 R C 0.777 177.060 176.300 -0.029 0.000 0.931 53 R CA 0.946 57.034 56.100 -0.020 0.000 1.032 53 R CB 0.789 31.078 30.300 -0.019 0.000 0.980 53 R HN 0.274 nan 8.270 nan 0.000 0.497 54 A N 0.983 123.777 122.820 -0.044 0.000 2.586 54 A HA 0.340 4.660 4.320 -0.001 0.000 0.290 54 A C -1.251 176.281 177.584 -0.086 0.000 1.086 54 A CA -0.616 51.384 52.037 -0.061 0.000 0.665 54 A CB 1.166 20.120 19.000 -0.076 0.000 1.279 54 A HN 0.093 nan 8.150 nan 0.000 0.423 55 D N -0.819 119.513 120.400 -0.113 0.000 2.474 55 D HA 0.546 5.186 4.640 -0.001 0.000 0.213 55 D C 0.232 176.390 176.300 -0.238 0.000 1.120 55 D CA 0.768 54.687 54.000 -0.135 0.000 0.836 55 D CB 0.896 41.654 40.800 -0.070 0.000 1.019 55 D HN 1.126 nan 8.370 nan 0.000 0.507 56 A N -0.281 122.271 122.820 -0.446 0.000 2.604 56 A HA 0.737 5.056 4.320 -0.001 0.000 0.295 56 A C -1.804 175.150 177.584 -1.050 0.000 1.067 56 A CA -0.777 50.829 52.037 -0.717 0.000 0.683 56 A CB 2.081 20.517 19.000 -0.941 0.000 1.281 56 A HN 0.350 nan 8.150 nan 0.000 0.407 57 V N 0.608 120.056 119.914 -0.777 0.000 3.023 57 V HA 0.634 4.754 4.120 -0.001 0.000 0.294 57 V C -0.883 175.110 176.094 -0.169 0.000 1.324 57 V CA -0.163 61.820 62.300 -0.528 0.000 0.979 57 V CB 2.440 34.073 31.823 -0.317 0.000 1.093 57 V HN 1.211 nan 8.190 nan 0.000 0.434 58 T N 7.447 122.047 114.554 0.076 0.000 2.780 58 T HA 0.675 5.024 4.350 -0.001 0.000 0.294 58 T C -0.321 174.471 174.700 0.153 0.000 0.949 58 T CA -0.142 62.095 62.100 0.228 0.000 1.074 58 T CB 0.678 69.748 68.868 0.336 0.000 0.910 58 T HN 0.526 nan 8.240 nan 0.000 0.501 59 L N 1.994 123.312 121.223 0.158 0.000 2.333 59 L HA 0.544 4.883 4.340 -0.001 0.000 0.263 59 L C 0.063 176.992 176.870 0.097 0.000 1.014 59 L CA -1.219 53.696 54.840 0.126 0.000 0.820 59 L CB 2.251 44.390 42.059 0.134 0.000 1.352 59 L HN 0.587 nan 8.230 nan 0.000 0.421 60 D N -0.007 120.400 120.400 0.011 0.000 2.354 60 D HA 0.204 4.844 4.640 -0.001 0.000 0.247 60 D C 1.148 177.518 176.300 0.117 0.000 1.138 60 D CA 0.064 53.905 54.000 -0.264 0.000 0.958 60 D CB 1.679 42.377 40.800 -0.169 0.000 1.144 60 D HN 0.614 nan 8.370 nan 0.000 0.458 61 G N 0.588 109.502 108.800 0.190 0.000 2.653 61 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.212 61 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.212 61 G C 1.087 176.081 174.900 0.157 0.000 1.138 61 G CA 0.468 45.707 45.100 0.232 0.000 0.782 61 G HN 0.528 nan 8.290 nan 0.000 0.535 62 G N -0.111 108.746 108.800 0.095 0.000 2.608 62 G HA2 0.118 4.078 3.960 -0.001 0.000 0.210 62 G HA3 0.118 4.078 3.960 -0.001 0.000 0.210 62 G C 1.091 175.924 174.900 -0.112 0.000 1.139 62 G CA -0.076 45.017 45.100 -0.011 0.000 0.812 62 G HN 0.299 nan 8.290 nan 0.000 0.529 63 F N 0.539 120.552 119.950 0.105 0.000 2.765 63 F HA 0.422 4.948 4.527 -0.001 0.000 0.302 63 F C 2.081 177.906 175.800 0.041 0.000 1.111 63 F CA -0.331 57.697 58.000 0.047 0.000 1.359 63 F CB 0.190 39.199 39.000 0.015 0.000 1.097 63 F HN 0.050 nan 8.300 nan 0.000 0.577 64 I N -1.529 119.174 120.570 0.221 0.000 2.500 64 I HA -0.259 3.911 4.170 -0.001 0.000 0.252 64 I C 2.310 178.514 176.117 0.145 0.000 1.142 64 I CA 0.716 62.120 61.300 0.173 0.000 1.451 64 I CB -0.273 37.857 38.000 0.216 0.000 1.093 64 I HN 0.096 nan 8.210 nan 0.000 0.430 65 Y N 2.344 122.638 120.300 -0.009 0.000 2.092 65 Y HA -0.229 4.321 4.550 -0.001 0.000 0.282 65 Y C 2.374 178.249 175.900 -0.041 0.000 1.126 65 Y CA 1.563 59.600 58.100 -0.105 0.000 1.111 65 Y CB -0.419 37.904 38.460 -0.229 0.000 0.987 65 Y HN 0.119 nan 8.280 nan 0.000 0.489 66 E N 0.167 120.241 120.200 -0.211 0.000 2.401 66 E HA -0.084 4.265 4.350 -0.001 0.000 0.199 66 E C 1.752 178.301 176.600 -0.086 0.000 1.023 66 E CA 0.859 57.097 56.400 -0.269 0.000 0.859 66 E CB -0.313 29.330 29.700 -0.096 0.000 0.780 66 E HN 0.532 nan 8.360 nan 0.000 0.523 67 A N 0.791 123.601 122.820 -0.016 0.000 2.307 67 A HA 0.258 4.577 4.320 -0.001 0.000 0.218 67 A C 1.904 179.512 177.584 0.040 0.000 1.228 67 A CA 0.563 52.606 52.037 0.010 0.000 0.857 67 A CB 0.086 19.087 19.000 0.002 0.000 0.897 67 A HN 0.247 nan 8.150 nan 0.000 0.495 68 G N -1.026 107.769 108.800 -0.007 0.000 3.062 68 G HA2 0.413 4.373 3.960 -0.001 0.000 0.228 68 G HA3 0.413 4.373 3.960 -0.001 0.000 0.228 68 G C 0.251 175.143 174.900 -0.014 0.000 1.094 68 G CA -0.066 45.040 45.100 0.010 0.000 0.782 68 G HN 0.266 nan 8.290 nan 0.000 0.541 69 L N 1.323 122.510 121.223 -0.059 0.000 2.456 69 L HA 0.646 4.986 4.340 -0.001 0.000 0.257 69 L C 0.922 177.757 176.870 -0.059 0.000 1.162 69 L CA -0.539 54.248 54.840 -0.088 0.000 0.808 69 L CB 1.134 43.081 42.059 -0.187 0.000 1.136 69 L HN 0.081 nan 8.230 nan 0.000 0.466 70 A N 2.671 125.419 122.820 -0.120 0.000 2.425 70 A HA 0.501 4.821 4.320 -0.001 0.000 0.249 70 A C -1.735 175.602 177.584 -0.412 0.000 1.084 70 A CA -0.635 51.278 52.037 -0.208 0.000 0.781 70 A CB -0.328 18.587 19.000 -0.140 0.000 1.019 70 A HN 0.685 nan 8.150 nan 0.000 0.490 71 P HA 0.149 nan 4.420 nan 0.000 0.269 71 P C -0.099 176.961 177.300 -0.401 0.000 1.478 71 P CA 0.237 63.066 63.100 -0.452 0.000 1.045 71 P CB -0.009 31.453 31.700 -0.395 0.000 1.512 72 Y N 1.252 121.525 120.300 -0.045 0.000 2.153 72 Y HA 0.049 4.598 4.550 -0.000 0.000 0.289 72 Y C 1.336 177.212 175.900 -0.040 0.000 1.127 72 Y CA 0.360 58.434 58.100 -0.044 0.000 1.131 72 Y CB -1.028 37.402 38.460 -0.050 0.000 0.995 72 Y HN -0.155 nan 8.280 nan 0.000 0.505 73 K N 0.717 121.165 120.400 0.080 0.000 3.419 73 K HA -0.183 4.137 4.320 -0.001 0.000 0.272 73 K C -0.875 175.750 176.600 0.042 0.000 0.973 73 K CA 0.052 56.360 56.287 0.035 0.000 0.749 73 K CB -1.740 30.763 32.500 0.005 0.000 1.403 73 K HN 0.294 nan 8.250 nan 0.000 0.456 74 L N 0.031 121.284 121.223 0.051 0.000 2.431 74 L HA 0.508 4.848 4.340 -0.001 0.000 0.260 74 L C 0.669 177.547 176.870 0.014 0.000 1.098 74 L CA -0.861 53.993 54.840 0.024 0.000 0.800 74 L CB 1.333 43.396 42.059 0.008 0.000 1.210 74 L HN 0.207 nan 8.230 nan 0.000 0.465 75 R N 1.121 121.619 120.500 -0.004 0.000 2.673 75 R HA 0.416 4.756 4.340 -0.001 0.000 0.281 75 R C -2.735 173.542 176.300 -0.038 0.000 0.991 75 R CA -1.770 54.325 56.100 -0.008 0.000 0.896 75 R CB 2.723 33.021 30.300 -0.002 0.000 1.201 75 R HN 0.217 nan 8.270 nan 0.000 0.457 76 P HA 0.015 nan 4.420 nan 0.000 0.276 76 P C 0.552 177.780 177.300 -0.119 0.000 1.253 76 P CA 0.013 63.009 63.100 -0.174 0.000 0.766 76 P CB 1.030 32.465 31.700 -0.442 0.000 0.845 77 V N 1.179 121.058 119.914 -0.058 0.000 3.455 77 V HA 0.623 4.743 4.120 -0.001 0.000 0.250 77 V C 0.500 176.620 176.094 0.044 0.000 1.230 77 V CA 0.515 62.811 62.300 -0.006 0.000 1.105 77 V CB -0.219 31.623 31.823 0.031 0.000 0.850 77 V HN 0.475 nan 8.190 nan 0.000 0.461 78 A N 0.378 123.253 122.820 0.091 0.000 2.456 78 A HA 0.905 5.225 4.320 -0.001 0.000 0.288 78 A C -0.364 177.381 177.584 0.269 0.000 1.042 78 A CA 0.070 52.239 52.037 0.220 0.000 0.738 78 A CB 1.219 20.407 19.000 0.314 0.000 1.266 78 A HN 1.286 nan 8.150 nan 0.000 0.407 79 A N 1.950 124.947 122.820 0.294 0.000 2.310 79 A HA 0.656 4.975 4.320 -0.001 0.000 0.299 79 A C 0.123 177.904 177.584 0.329 0.000 1.147 79 A CA -0.385 51.849 52.037 0.328 0.000 0.818 79 A CB 0.280 19.503 19.000 0.372 0.000 1.096 79 A HN 0.803 nan 8.150 nan 0.000 0.495 80 E N 0.547 120.871 120.200 0.208 0.000 2.360 80 E HA 0.350 4.699 4.350 -0.001 0.000 0.269 80 E C -0.922 175.343 176.600 -0.557 0.000 1.022 80 E CA -0.135 56.169 56.400 -0.160 0.000 0.887 80 E CB 1.071 30.614 29.700 -0.262 0.000 0.990 80 E HN 0.383 nan 8.360 nan 0.000 0.426 81 V N 4.942 124.483 119.914 -0.622 0.000 2.328 81 V HA 0.228 4.348 4.120 -0.001 0.000 0.278 81 V C -0.800 174.927 176.094 -0.613 0.000 1.021 81 V CA -0.650 61.340 62.300 -0.516 0.000 0.838 81 V CB -0.258 31.407 31.823 -0.263 0.000 0.999 81 V HN 0.503 nan 8.190 nan 0.000 0.447 82 Y N 2.536 122.707 120.300 -0.215 0.000 2.568 82 Y HA 0.910 5.459 4.550 -0.000 0.000 0.327 82 Y C 1.073 176.847 175.900 -0.210 0.000 1.163 82 Y CA 0.362 58.310 58.100 -0.254 0.000 1.219 82 Y CB 1.624 39.937 38.460 -0.245 0.000 1.308 82 Y HN 0.897 nan 8.280 nan 0.000 0.503 83 G N 0.221 109.009 108.800 -0.021 0.000 2.715 83 G HA2 0.021 3.981 3.960 -0.001 0.000 0.221 83 G HA3 0.021 3.981 3.960 -0.001 0.000 0.221 83 G C -0.510 174.346 174.900 -0.073 0.000 1.204 83 G CA -0.386 44.680 45.100 -0.056 0.000 1.063 83 G HN 1.088 nan 8.290 nan 0.000 0.586 84 T N -1.937 112.583 114.554 -0.056 0.000 2.916 84 T HA 0.731 5.080 4.350 -0.001 0.000 0.292 84 T C 0.616 175.287 174.700 -0.049 0.000 1.064 84 T CA 0.378 62.448 62.100 -0.049 0.000 1.011 84 T CB 2.398 71.249 68.868 -0.028 0.000 1.152 84 T HN 0.603 nan 8.240 nan 0.000 0.510 85 E N -0.210 119.963 120.200 -0.044 0.000 2.371 85 E HA 0.089 4.439 4.350 -0.001 0.000 0.194 85 E C 2.059 178.648 176.600 -0.018 0.000 1.012 85 E CA 0.213 56.591 56.400 -0.037 0.000 0.860 85 E CB 0.032 29.710 29.700 -0.036 0.000 0.811 85 E HN 0.474 nan 8.360 nan 0.000 0.502 86 R N 0.762 121.254 120.500 -0.013 0.000 2.090 86 R HA -0.013 4.327 4.340 -0.001 0.000 0.228 86 R C 0.332 176.632 176.300 0.001 0.000 1.110 86 R CA 1.054 57.152 56.100 -0.004 0.000 0.973 86 R CB 0.227 30.524 30.300 -0.004 0.000 0.869 86 R HN 0.160 nan 8.270 nan 0.000 0.440 87 Q N 0.032 119.831 119.800 -0.001 0.000 2.771 87 Q HA 0.364 4.704 4.340 -0.001 0.000 0.247 87 Q C -2.617 173.384 176.000 0.001 0.000 0.986 87 Q CA -2.056 53.753 55.803 0.009 0.000 0.713 87 Q CB 1.968 30.719 28.738 0.021 0.000 1.241 87 Q HN -0.089 nan 8.270 nan 0.000 0.488 88 P HA 0.181 nan 4.420 nan 0.000 0.278 88 P C -0.900 176.396 177.300 -0.007 0.000 1.238 88 P CA -0.418 62.670 63.100 -0.021 0.000 0.794 88 P CB 0.759 32.450 31.700 -0.015 0.000 0.955 89 R N -0.125 120.347 120.500 -0.047 0.000 2.621 89 R HA 0.534 4.874 4.340 -0.001 0.000 0.284 89 R C -0.414 175.846 176.300 -0.066 0.000 0.998 89 R CA -0.750 55.296 56.100 -0.089 0.000 0.895 89 R CB 0.691 30.787 30.300 -0.340 0.000 1.195 89 R HN 0.321 nan 8.270 nan 0.000 0.450 90 T N -1.385 113.203 114.554 0.057 0.000 3.260 90 T HA 0.199 4.548 4.350 -0.001 0.000 0.254 90 T C 0.104 174.920 174.700 0.193 0.000 0.951 90 T CA -0.490 61.671 62.100 0.101 0.000 0.918 90 T CB -0.723 68.231 68.868 0.144 0.000 1.098 90 T HN 0.788 nan 8.240 nan 0.000 0.563 91 H N -0.893 118.228 119.070 0.086 0.000 3.014 91 H HA 0.546 5.102 4.556 -0.001 0.000 0.337 91 H C -1.724 173.590 175.328 -0.024 0.000 1.320 91 H CA -1.293 54.739 56.048 -0.027 0.000 1.128 91 H CB 0.944 30.579 29.762 -0.211 0.000 1.862 91 H HN 0.309 nan 8.280 nan 0.000 0.536 92 Y N -0.580 119.590 120.300 -0.216 0.000 2.677 92 Y HA 0.700 5.250 4.550 -0.001 0.000 0.334 92 Y C -2.067 173.620 175.900 -0.355 0.000 1.154 92 Y CA -1.413 56.475 58.100 -0.353 0.000 1.070 92 Y CB 1.362 39.607 38.460 -0.359 0.000 1.294 92 Y HN 0.498 nan 8.280 nan 0.000 0.475 93 Y N 0.773 121.078 120.300 0.008 0.000 2.409 93 Y HA 0.753 5.303 4.550 -0.000 0.000 0.343 93 Y C -0.087 175.824 175.900 0.019 0.000 0.973 93 Y CA -1.273 56.771 58.100 -0.092 0.000 1.064 93 Y CB 2.179 40.573 38.460 -0.110 0.000 1.207 93 Y HN 0.911 nan 8.280 nan 0.000 0.452 94 A N 3.294 126.216 122.820 0.169 0.000 2.309 94 A HA 0.701 5.020 4.320 -0.001 0.000 0.290 94 A C -0.191 177.525 177.584 0.220 0.000 1.206 94 A CA -0.364 51.793 52.037 0.201 0.000 0.850 94 A CB -0.263 18.830 19.000 0.155 0.000 1.118 94 A HN 0.742 nan 8.150 nan 0.000 0.523 95 V N -1.106 118.920 119.914 0.186 0.000 3.164 95 V HA 0.982 5.102 4.120 -0.001 0.000 0.313 95 V C -0.029 176.156 176.094 0.153 0.000 1.188 95 V CA -0.570 61.831 62.300 0.167 0.000 1.058 95 V CB 1.611 33.499 31.823 0.108 0.000 1.110 95 V HN 1.637 nan 8.190 nan 0.000 0.453 96 A N 1.005 123.888 122.820 0.105 0.000 2.545 96 A HA 0.762 5.082 4.320 -0.001 0.000 0.300 96 A C -0.600 176.952 177.584 -0.053 0.000 1.252 96 A CA -0.493 51.558 52.037 0.024 0.000 0.753 96 A CB 0.639 19.700 19.000 0.101 0.000 1.144 96 A HN 1.326 nan 8.150 nan 0.000 0.457 97 V N 1.971 121.830 119.914 -0.091 0.000 2.649 97 V HA 0.621 4.740 4.120 -0.001 0.000 0.292 97 V C 0.563 176.629 176.094 -0.046 0.000 1.055 97 V CA -0.276 61.987 62.300 -0.062 0.000 1.023 97 V CB 0.770 32.526 31.823 -0.111 0.000 0.992 97 V HN 1.036 nan 8.190 nan 0.000 0.480 98 V N 0.408 120.327 119.914 0.008 0.000 3.181 98 V HA 0.664 4.783 4.120 -0.001 0.000 0.308 98 V C -0.565 175.579 176.094 0.084 0.000 1.214 98 V CA -1.425 60.882 62.300 0.011 0.000 1.053 98 V CB 2.087 33.834 31.823 -0.128 0.000 1.069 98 V HN 0.593 nan 8.190 nan 0.000 0.441 99 K N 2.031 122.474 120.400 0.071 0.000 2.383 99 K HA 0.260 4.579 4.320 -0.001 0.000 0.286 99 K C -0.019 176.543 176.600 -0.063 0.000 1.051 99 K CA 0.194 56.489 56.287 0.013 0.000 0.974 99 K CB 0.691 33.198 32.500 0.013 0.000 0.968 99 K HN 0.779 nan 8.250 nan 0.000 0.475 100 K N 0.945 121.281 120.400 -0.107 0.000 2.448 100 K HA 0.071 4.391 4.320 -0.001 0.000 0.278 100 K C 0.826 177.372 176.600 -0.090 0.000 1.009 100 K CA 1.139 57.365 56.287 -0.101 0.000 0.995 100 K CB 0.325 32.761 32.500 -0.107 0.000 0.917 100 K HN 0.812 nan 8.250 nan 0.000 0.481 101 G N 2.597 111.353 108.800 -0.074 0.000 3.131 101 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.198 101 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.198 101 G C 0.432 175.314 174.900 -0.030 0.000 1.435 101 G CA -0.268 44.802 45.100 -0.049 0.000 1.016 101 G HN 0.913 nan 8.290 nan 0.000 0.499 102 G N 0.599 109.389 108.800 -0.017 0.000 2.630 102 G HA2 0.466 4.426 3.960 -0.001 0.000 0.236 102 G HA3 0.466 4.426 3.960 -0.001 0.000 0.236 102 G C 1.223 176.118 174.900 -0.009 0.000 1.248 102 G CA 1.273 46.400 45.100 0.045 0.000 0.844 102 G HN 1.518 nan 8.290 nan 0.000 0.588 103 S N 0.168 115.916 115.700 0.079 0.000 2.524 103 S HA 0.108 4.578 4.470 -0.001 0.000 0.216 103 S C 0.719 175.350 174.600 0.051 0.000 0.987 103 S CA -0.331 57.894 58.200 0.041 0.000 0.909 103 S CB -0.207 63.033 63.200 0.066 0.000 0.781 103 S HN 0.750 nan 8.310 nan 0.000 0.521 104 F N 3.458 123.404 119.950 -0.006 0.000 2.543 104 F HA 0.560 5.086 4.527 -0.001 0.000 0.375 104 F C 0.148 175.946 175.800 -0.005 0.000 1.075 104 F CA -0.937 57.060 58.000 -0.006 0.000 1.225 104 F CB 0.346 39.341 39.000 -0.009 0.000 1.099 104 F HN -0.023 nan 8.300 nan 0.000 0.561 105 Q N 3.926 123.761 119.800 0.058 0.000 2.252 105 Q HA 0.249 4.589 4.340 -0.001 0.000 0.256 105 Q C 1.010 177.049 176.000 0.065 0.000 1.020 105 Q CA -1.015 54.776 55.803 -0.019 0.000 0.913 105 Q CB 1.332 30.074 28.738 0.007 0.000 1.286 105 Q HN 0.808 nan 8.270 nan 0.000 0.480 106 L N 2.283 123.524 121.223 0.030 0.000 2.103 106 L HA -0.309 4.031 4.340 -0.001 0.000 0.215 106 L C 1.701 178.493 176.870 -0.129 0.000 1.080 106 L CA 2.758 57.613 54.840 0.026 0.000 0.764 106 L CB -1.108 40.974 42.059 0.039 0.000 0.890 106 L HN 0.902 nan 8.230 nan 0.000 0.435 107 N N -1.966 116.660 118.700 -0.123 0.000 2.396 107 N HA -0.129 4.610 4.740 -0.001 0.000 0.180 107 N C 1.203 176.596 175.510 -0.196 0.000 1.028 107 N CA 0.919 53.793 53.050 -0.294 0.000 0.893 107 N CB -0.278 38.308 38.487 0.165 0.000 0.967 107 N HN 0.472 nan 8.380 nan 0.000 0.440 108 E N 0.551 120.748 120.200 -0.005 0.000 2.479 108 E HA 0.042 4.392 4.350 -0.001 0.000 0.193 108 E C 1.372 177.984 176.600 0.019 0.000 1.049 108 E CA -0.219 56.217 56.400 0.061 0.000 0.870 108 E CB 0.130 29.918 29.700 0.147 0.000 0.944 108 E HN 0.448 nan 8.360 nan 0.000 0.492 109 L N 1.234 122.475 121.223 0.029 0.000 2.302 109 L HA -0.214 4.126 4.340 -0.001 0.000 0.218 109 L C 1.501 178.228 176.870 -0.238 0.000 1.100 109 L CA 1.413 56.282 54.840 0.048 0.000 0.774 109 L CB -0.451 41.770 42.059 0.270 0.000 0.896 109 L HN 0.291 nan 8.230 nan 0.000 0.439 110 Q N -0.451 119.094 119.800 -0.425 0.000 2.332 110 Q HA 0.235 4.575 4.340 -0.001 0.000 0.263 110 Q C 0.820 176.538 176.000 -0.470 0.000 0.979 110 Q CA 0.694 55.998 55.803 -0.832 0.000 0.885 110 Q CB 0.760 29.143 28.738 -0.592 0.000 1.218 110 Q HN 0.380 nan 8.270 nan 0.000 0.405 111 G N 3.432 111.952 108.800 -0.468 0.000 2.198 111 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.257 111 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.257 111 G C -0.202 174.615 174.900 -0.138 0.000 1.042 111 G CA 0.465 45.436 45.100 -0.215 0.000 0.791 111 G HN 0.480 nan 8.290 nan 0.000 0.502 112 L N -1.476 119.694 121.223 -0.087 0.000 2.849 112 L HA 0.699 5.039 4.340 -0.001 0.000 0.230 112 L C 0.568 177.452 176.870 0.024 0.000 1.589 112 L CA -0.946 53.835 54.840 -0.099 0.000 1.664 112 L CB 0.732 42.637 42.059 -0.256 0.000 2.392 112 L HN 0.082 nan 8.230 nan 0.000 0.586 113 K N 0.822 121.193 120.400 -0.049 0.000 2.463 113 K HA 0.396 4.716 4.320 -0.001 0.000 0.255 113 K C -1.222 175.265 176.600 -0.189 0.000 0.942 113 K CA -0.389 55.861 56.287 -0.062 0.000 0.814 113 K CB 2.022 34.506 32.500 -0.027 0.000 1.122 113 K HN 0.573 nan 8.250 nan 0.000 0.425 114 S N 0.725 116.223 115.700 -0.336 0.000 2.472 114 S HA 0.520 4.990 4.470 -0.001 0.000 0.303 114 S C -0.097 174.388 174.600 -0.191 0.000 1.099 114 S CA -0.757 57.180 58.200 -0.437 0.000 1.077 114 S CB 0.823 63.550 63.200 -0.788 0.000 1.031 114 S HN 0.628 nan 8.310 nan 0.000 0.487 115 c N 4.024 122.474 118.600 -0.250 0.000 2.329 115 c HA 0.633 5.202 4.570 -0.001 0.000 0.329 115 c C 0.061 174.127 174.090 -0.040 0.000 1.275 115 c CA -0.622 55.665 56.329 -0.071 0.000 1.726 115 c CB -0.592 41.832 42.510 -0.144 0.000 2.291 115 c HN 0.882 nan 8.230 nan 0.000 0.514 116 H N 1.063 120.238 119.070 0.175 0.000 2.572 116 H HA 0.232 4.788 4.556 -0.001 0.000 0.359 116 H C 0.927 176.339 175.328 0.140 0.000 1.134 116 H CA 0.016 56.216 56.048 0.254 0.000 1.187 116 H CB 2.136 32.105 29.762 0.344 0.000 1.597 116 H HN 0.757 nan 8.280 nan 0.000 0.524 117 T N 0.367 115.032 114.554 0.185 0.000 2.821 117 T HA 0.072 4.421 4.350 -0.001 0.000 0.267 117 T C 0.948 175.604 174.700 -0.073 0.000 1.046 117 T CA 0.821 62.894 62.100 -0.045 0.000 1.139 117 T CB 0.143 68.877 68.868 -0.223 0.000 0.871 117 T HN 0.718 nan 8.240 nan 0.000 0.454 118 G N 0.380 109.233 108.800 0.088 0.000 2.616 118 G HA2 0.482 4.442 3.960 -0.001 0.000 0.294 118 G HA3 0.482 4.442 3.960 -0.001 0.000 0.294 118 G C -1.897 173.102 174.900 0.166 0.000 1.489 118 G CA -0.867 44.335 45.100 0.171 0.000 0.836 118 G HN 0.459 nan 8.290 nan 0.000 0.527 119 L N 1.439 122.733 121.223 0.118 0.000 2.360 119 L HA 0.643 4.983 4.340 -0.001 0.000 0.276 119 L C 1.450 178.112 176.870 -0.346 0.000 1.121 119 L CA 0.510 55.063 54.840 -0.477 0.000 0.845 119 L CB -0.037 41.728 42.059 -0.489 0.000 1.143 119 L HN 0.863 nan 8.230 nan 0.000 0.452 120 R N 1.480 121.624 120.500 -0.594 0.000 3.728 120 R HA -0.132 4.208 4.340 -0.001 0.000 0.478 120 R C -0.268 175.976 176.300 -0.093 0.000 0.932 120 R CA 0.905 56.843 56.100 -0.270 0.000 1.317 120 R CB -1.463 28.640 30.300 -0.329 0.000 1.987 120 R HN 0.763 nan 8.270 nan 0.000 0.509 121 E N 0.266 120.510 120.200 0.072 0.000 2.349 121 E HA 0.138 4.488 4.350 -0.001 0.000 0.262 121 E C 0.931 177.633 176.600 0.170 0.000 1.088 121 E CA -0.010 56.467 56.400 0.129 0.000 0.899 121 E CB 0.791 30.593 29.700 0.170 0.000 1.044 121 E HN -0.005 nan 8.360 nan 0.000 0.420 122 T N 1.651 116.310 114.554 0.175 0.000 2.569 122 T HA -0.188 4.161 4.350 -0.001 0.000 0.263 122 T C 1.700 176.517 174.700 0.195 0.000 1.074 122 T CA 1.881 64.093 62.100 0.187 0.000 1.176 122 T CB -0.190 68.819 68.868 0.234 0.000 0.863 122 T HN 0.622 nan 8.240 nan 0.000 0.410 123 A N 0.864 123.860 122.820 0.294 0.000 1.929 123 A HA 0.264 4.584 4.320 -0.001 0.000 0.216 123 A C 2.386 180.124 177.584 0.257 0.000 1.176 123 A CA 1.521 53.742 52.037 0.308 0.000 0.628 123 A CB -0.864 18.452 19.000 0.527 0.000 0.816 123 A HN 0.533 nan 8.150 nan 0.000 0.444 124 G N -3.401 105.552 108.800 0.255 0.000 3.042 124 G HA2 0.167 4.127 3.960 -0.001 0.000 0.212 124 G HA3 0.167 4.127 3.960 -0.001 0.000 0.212 124 G C 0.894 176.055 174.900 0.435 0.000 1.166 124 G CA 0.628 45.917 45.100 0.316 0.000 0.767 124 G HN 0.616 nan 8.290 nan 0.000 0.546 125 W N -0.368 120.963 121.300 0.051 0.000 5.194 125 W HA 0.052 4.712 4.660 -0.001 0.000 0.169 125 W C 1.192 177.625 176.519 -0.143 0.000 1.110 125 W CA 0.068 57.393 57.345 -0.034 0.000 1.861 125 W CB -0.207 29.219 29.460 -0.057 0.000 0.573 125 W HN 0.206 nan 8.180 nan 0.000 1.069 126 N N 0.972 119.677 118.700 0.008 0.000 2.142 126 N HA -0.145 4.595 4.740 -0.001 0.000 0.186 126 N C 1.542 176.912 175.510 -0.232 0.000 1.023 126 N CA 2.436 55.365 53.050 -0.201 0.000 0.852 126 N CB -0.338 38.092 38.487 -0.096 0.000 0.998 126 N HN -0.127 nan 8.380 nan 0.000 0.424 127 V N 0.926 120.773 119.914 -0.111 0.000 2.379 127 V HA -0.052 4.068 4.120 -0.001 0.000 0.245 127 V C -0.984 175.015 176.094 -0.158 0.000 1.044 127 V CA 1.506 63.753 62.300 -0.089 0.000 1.036 127 V CB -1.183 30.641 31.823 0.002 0.000 0.664 127 V HN 0.216 nan 8.190 nan 0.000 0.453 128 P HA -0.006 nan 4.420 nan 0.000 0.218 128 P C 1.670 178.711 177.300 -0.431 0.000 1.152 128 P CA 1.013 63.890 63.100 -0.372 0.000 0.826 128 P CB 0.015 31.218 31.700 -0.827 0.000 0.790 129 I N -1.014 119.204 120.570 -0.586 0.000 2.928 129 I HA 0.029 4.198 4.170 -0.001 0.000 0.266 129 I C 2.169 177.989 176.117 -0.496 0.000 1.234 129 I CA 1.193 62.088 61.300 -0.675 0.000 1.483 129 I CB -2.036 35.256 38.000 -1.180 0.000 1.097 129 I HN -0.015 nan 8.210 nan 0.000 0.455 130 G N 0.512 109.079 108.800 -0.390 0.000 2.430 130 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.216 130 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.216 130 G C 1.590 176.406 174.900 -0.140 0.000 1.146 130 G CA 0.782 45.735 45.100 -0.246 0.000 0.793 130 G HN 0.326 nan 8.290 nan 0.000 0.537 131 T N 1.292 115.772 114.554 -0.123 0.000 2.985 131 T HA 0.073 4.423 4.350 -0.001 0.000 0.266 131 T C 1.983 176.692 174.700 0.014 0.000 1.076 131 T CA 0.420 62.505 62.100 -0.026 0.000 1.135 131 T CB -0.032 68.841 68.868 0.008 0.000 0.890 131 T HN 0.163 nan 8.240 nan 0.000 0.480 132 L N 0.360 121.526 121.223 -0.094 0.000 2.611 132 L HA 0.326 4.666 4.340 -0.001 0.000 0.229 132 L C 2.440 179.223 176.870 -0.145 0.000 1.137 132 L CA -0.114 54.674 54.840 -0.087 0.000 0.901 132 L CB -0.307 41.581 42.059 -0.284 0.000 1.098 132 L HN -0.046 nan 8.230 nan 0.000 0.456 133 R N 1.467 121.891 120.500 -0.125 0.000 2.127 133 R HA -0.103 4.237 4.340 -0.001 0.000 0.238 133 R C -0.482 175.795 176.300 -0.037 0.000 1.134 133 R CA 1.464 57.518 56.100 -0.076 0.000 0.975 133 R CB -0.991 29.310 30.300 0.001 0.000 0.865 133 R HN 0.304 nan 8.270 nan 0.000 0.447 134 P HA -0.092 nan 4.420 nan 0.000 0.216 134 P C 1.013 178.188 177.300 -0.208 0.000 1.153 134 P CA 1.203 64.201 63.100 -0.170 0.000 0.844 134 P CB -0.267 31.256 31.700 -0.295 0.000 0.787 135 F N -0.932 118.956 119.950 -0.102 0.000 2.661 135 F HA 0.035 4.561 4.527 -0.000 0.000 0.298 135 F C 2.400 178.073 175.800 -0.212 0.000 1.137 135 F CA 0.432 58.372 58.000 -0.099 0.000 1.454 135 F CB -0.771 38.171 39.000 -0.096 0.000 1.103 135 F HN -0.195 nan 8.300 nan 0.000 0.577 136 L N 0.066 121.208 121.223 -0.135 0.000 2.156 136 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 136 L C 0.795 177.658 176.870 -0.013 0.000 1.095 136 L CA 1.275 55.968 54.840 -0.244 0.000 0.770 136 L CB -0.522 41.401 42.059 -0.226 0.000 0.914 136 L HN 0.402 nan 8.230 nan 0.000 0.439 137 N N -0.905 117.840 118.700 0.074 0.000 2.729 137 N HA -0.241 4.498 4.740 -0.001 0.000 0.259 137 N C -1.113 174.524 175.510 0.211 0.000 1.119 137 N CA 0.242 53.362 53.050 0.118 0.000 0.679 137 N CB -0.954 37.606 38.487 0.122 0.000 0.892 137 N HN 0.350 nan 8.380 nan 0.000 0.558 138 W N 2.790 124.070 121.300 -0.033 0.000 3.036 138 W HA 0.373 5.033 4.660 -0.001 0.000 0.337 138 W C 0.995 177.502 176.519 -0.020 0.000 1.055 138 W CA 0.135 57.464 57.345 -0.027 0.000 1.248 138 W CB 0.180 29.610 29.460 -0.049 0.000 1.335 138 W HN 0.205 nan 8.180 nan 0.000 0.446 139 T N 2.243 116.581 114.554 -0.359 0.000 2.995 139 T HA 0.437 4.787 4.350 -0.001 0.000 0.269 139 T C 0.963 175.215 174.700 -0.747 0.000 1.091 139 T CA 1.119 62.964 62.100 -0.424 0.000 1.128 139 T CB -0.372 68.386 68.868 -0.184 0.000 0.891 139 T HN 1.539 nan 8.240 nan 0.000 0.492 140 G N 1.615 109.564 108.800 -1.417 0.000 2.423 140 G HA2 0.239 4.198 3.960 -0.001 0.000 0.684 140 G HA3 0.239 4.198 3.960 -0.001 0.000 0.684 140 G C -3.169 171.569 174.900 -0.270 0.000 1.309 140 G CA -0.771 43.639 45.100 -1.149 0.000 0.950 140 G HN 0.353 nan 8.290 nan 0.000 0.587 141 P HA 0.319 nan 4.420 nan 0.000 0.271 141 P C -1.714 175.638 177.300 0.085 0.000 1.233 141 P CA -0.863 62.338 63.100 0.168 0.000 0.789 141 P CB 0.132 31.936 31.700 0.174 0.000 0.951 142 P HA 0.199 nan 4.420 nan 0.000 0.249 142 P C -0.013 177.394 177.300 0.178 0.000 1.583 142 P CA 0.146 63.331 63.100 0.142 0.000 0.988 142 P CB 0.431 32.192 31.700 0.102 0.000 1.530 143 E N 2.213 122.551 120.200 0.229 0.000 2.313 143 E HA 0.209 4.559 4.350 -0.001 0.000 0.276 143 E C -2.051 174.731 176.600 0.304 0.000 1.031 143 E CA -1.994 54.563 56.400 0.263 0.000 0.857 143 E CB 1.136 31.015 29.700 0.298 0.000 1.040 143 E HN 0.153 nan 8.360 nan 0.000 0.408 144 P HA 0.040 nan 4.420 nan 0.000 0.277 144 P C 0.668 177.899 177.300 -0.116 0.000 1.271 144 P CA -0.274 62.877 63.100 0.086 0.000 0.795 144 P CB 0.613 32.355 31.700 0.070 0.000 1.101 145 I N 0.199 120.586 120.570 -0.305 0.000 2.617 145 I HA -0.123 4.047 4.170 -0.001 0.000 0.256 145 I C 1.701 177.590 176.117 -0.379 0.000 1.167 145 I CA 1.353 62.276 61.300 -0.628 0.000 1.469 145 I CB -0.923 36.642 38.000 -0.725 0.000 1.098 145 I HN 0.227 nan 8.210 nan 0.000 0.436 146 E N 1.044 121.051 120.200 -0.322 0.000 2.147 146 E HA -0.271 4.079 4.350 -0.001 0.000 0.199 146 E C 2.263 178.528 176.600 -0.559 0.000 1.005 146 E CA 1.837 57.883 56.400 -0.590 0.000 0.810 146 E CB -0.518 28.407 29.700 -1.291 0.000 0.736 146 E HN 0.648 nan 8.360 nan 0.000 0.460 147 A N 0.686 123.363 122.820 -0.238 0.000 1.930 147 A HA 0.009 4.328 4.320 -0.001 0.000 0.217 147 A C 2.317 179.966 177.584 0.109 0.000 1.175 147 A CA 1.564 53.711 52.037 0.183 0.000 0.627 147 A CB -0.569 18.607 19.000 0.294 0.000 0.815 147 A HN 0.298 nan 8.150 nan 0.000 0.443 148 A N -0.768 122.047 122.820 -0.009 0.000 1.970 148 A HA 0.136 4.456 4.320 -0.001 0.000 0.216 148 A C 2.061 179.643 177.584 -0.003 0.000 1.170 148 A CA 1.421 53.459 52.037 0.002 0.000 0.645 148 A CB -0.565 18.392 19.000 -0.072 0.000 0.816 148 A HN 0.338 nan 8.150 nan 0.000 0.447 149 V N -0.281 119.605 119.914 -0.047 0.000 2.809 149 V HA -0.131 3.989 4.120 -0.001 0.000 0.256 149 V C 2.862 179.078 176.094 0.204 0.000 1.080 149 V CA 1.468 63.792 62.300 0.041 0.000 1.102 149 V CB -0.753 31.086 31.823 0.027 0.000 0.705 149 V HN 0.584 nan 8.190 nan 0.000 0.475 150 A N 1.593 124.514 122.820 0.168 0.000 1.929 150 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 150 A C 2.285 179.982 177.584 0.188 0.000 1.176 150 A CA 1.508 53.680 52.037 0.225 0.000 0.628 150 A CB -0.316 18.852 19.000 0.280 0.000 0.816 150 A HN 0.676 nan 8.150 nan 0.000 0.444 151 R N -2.319 118.272 120.500 0.152 0.000 2.317 151 R HA 0.229 4.569 4.340 -0.001 0.000 0.208 151 R C 1.508 177.869 176.300 0.102 0.000 0.914 151 R CA 0.696 56.869 56.100 0.123 0.000 1.060 151 R CB -0.393 29.977 30.300 0.116 0.000 1.015 151 R HN 0.393 nan 8.270 nan 0.000 0.498 152 F N 0.703 120.582 119.950 -0.119 0.000 2.446 152 F HA 0.348 4.875 4.527 -0.000 0.000 0.292 152 F C -0.125 175.456 175.800 -0.365 0.000 1.096 152 F CA -0.390 57.431 58.000 -0.298 0.000 1.438 152 F CB 0.455 39.163 39.000 -0.486 0.000 1.107 152 F HN -0.210 nan 8.300 nan 0.000 0.546 153 F N -0.282 119.697 119.950 0.049 0.000 2.470 153 F HA 0.344 4.871 4.527 -0.001 0.000 0.329 153 F C 1.596 177.398 175.800 0.004 0.000 1.072 153 F CA -0.829 57.162 58.000 -0.015 0.000 0.989 153 F CB 1.137 40.230 39.000 0.155 0.000 1.193 153 F HN -0.406 nan 8.300 nan 0.000 0.481 154 S N 0.757 116.563 115.700 0.176 0.000 2.489 154 S HA 0.444 4.913 4.470 -0.001 0.000 0.228 154 S C 0.180 174.859 174.600 0.132 0.000 0.995 154 S CA 0.796 59.058 58.200 0.103 0.000 0.934 154 S CB -0.123 63.101 63.200 0.040 0.000 0.771 154 S HN 0.717 nan 8.310 nan 0.000 0.522 155 A N -0.592 122.335 122.820 0.177 0.000 2.581 155 A HA 0.652 4.972 4.320 -0.001 0.000 0.294 155 A C -0.693 176.992 177.584 0.167 0.000 1.035 155 A CA -0.660 51.475 52.037 0.163 0.000 0.684 155 A CB 0.635 19.702 19.000 0.111 0.000 1.282 155 A HN 0.132 nan 8.150 nan 0.000 0.417 156 S N -1.267 114.539 115.700 0.177 0.000 2.819 156 S HA 0.749 5.219 4.470 -0.001 0.000 0.299 156 S C -1.197 173.519 174.600 0.193 0.000 1.192 156 S CA 0.028 58.330 58.200 0.170 0.000 0.847 156 S CB 1.596 64.947 63.200 0.252 0.000 1.224 156 S HN 2.008 nan 8.310 nan 0.000 0.537 157 c N 2.412 121.159 118.600 0.245 0.000 3.123 157 c HA 0.699 5.268 4.570 -0.001 0.000 0.284 157 c C -1.383 172.871 174.090 0.274 0.000 1.076 157 c CA -0.173 56.301 56.329 0.242 0.000 1.416 157 c CB -1.393 41.279 42.510 0.270 0.000 1.841 157 c HN 0.539 nan 8.230 nan 0.000 0.501 158 V N 7.492 127.522 119.914 0.194 0.000 2.276 158 V HA 0.389 4.509 4.120 -0.001 0.000 0.268 158 V C -2.089 174.038 176.094 0.056 0.000 1.032 158 V CA -1.165 61.196 62.300 0.102 0.000 0.810 158 V CB 1.020 32.791 31.823 -0.087 0.000 1.060 158 V HN 0.719 nan 8.190 nan 0.000 0.446 159 P HA 0.301 nan 4.420 nan 0.000 0.271 159 P C 0.960 178.384 177.300 0.207 0.000 1.220 159 P CA 1.119 64.310 63.100 0.152 0.000 0.768 159 P CB 1.376 33.192 31.700 0.194 0.000 0.848 160 G N 1.501 110.408 108.800 0.177 0.000 2.284 160 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.201 160 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.201 160 G C 0.337 175.249 174.900 0.020 0.000 0.998 160 G CA 0.053 45.263 45.100 0.184 0.000 0.651 160 G HN 0.833 nan 8.290 nan 0.000 0.489 161 A N 0.274 123.090 122.820 -0.008 0.000 2.346 161 A HA 0.518 4.837 4.320 -0.001 0.000 0.252 161 A C 0.160 177.805 177.584 0.103 0.000 1.089 161 A CA 0.307 52.346 52.037 0.002 0.000 0.797 161 A CB 0.249 19.238 19.000 -0.019 0.000 1.047 161 A HN 0.261 nan 8.150 nan 0.000 0.494 162 D N 0.452 120.982 120.400 0.216 0.000 2.343 162 D HA 0.044 4.684 4.640 -0.001 0.000 0.255 162 D C 0.812 177.184 176.300 0.120 0.000 1.187 162 D CA -0.086 54.006 54.000 0.153 0.000 0.875 162 D CB 0.892 41.771 40.800 0.132 0.000 1.136 162 D HN 0.561 nan 8.370 nan 0.000 0.469 163 K N 2.744 123.180 120.400 0.060 0.000 2.280 163 K HA -0.096 4.224 4.320 -0.001 0.000 0.202 163 K C 1.317 177.920 176.600 0.006 0.000 1.047 163 K CA 0.926 57.240 56.287 0.044 0.000 0.942 163 K CB 0.065 32.584 32.500 0.031 0.000 0.739 163 K HN 0.536 nan 8.250 nan 0.000 0.457 164 G N -0.209 108.567 108.800 -0.040 0.000 2.762 164 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.209 164 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.209 164 G C 1.225 176.007 174.900 -0.196 0.000 1.134 164 G CA -0.256 44.793 45.100 -0.085 0.000 0.781 164 G HN 0.231 nan 8.290 nan 0.000 0.528 165 Q N -0.244 119.330 119.800 -0.377 0.000 2.339 165 Q HA 0.160 4.500 4.340 -0.001 0.000 0.205 165 Q C -0.396 174.956 176.000 -1.080 0.000 0.925 165 Q CA 0.510 55.831 55.803 -0.803 0.000 0.898 165 Q CB 0.484 28.533 28.738 -1.149 0.000 1.013 165 Q HN 0.528 nan 8.270 nan 0.000 0.504 166 F N 0.005 119.977 119.950 0.037 0.000 2.931 166 F HA 0.368 4.895 4.527 -0.001 0.000 0.375 166 F C -2.115 173.717 175.800 0.053 0.000 1.243 166 F CA -2.239 55.791 58.000 0.051 0.000 1.206 166 F CB 1.481 40.513 39.000 0.054 0.000 1.643 166 F HN -0.166 nan 8.300 nan 0.000 0.593 167 P HA -0.053 nan 4.420 nan 0.000 0.229 167 P C 0.932 178.309 177.300 0.129 0.000 1.160 167 P CA 0.940 64.103 63.100 0.106 0.000 0.777 167 P CB 0.254 31.990 31.700 0.061 0.000 0.814 168 N N -0.856 117.940 118.700 0.160 0.000 2.270 168 N HA 0.026 4.766 4.740 -0.001 0.000 0.198 168 N C 1.074 176.699 175.510 0.192 0.000 1.117 168 N CA 0.217 53.363 53.050 0.161 0.000 0.845 168 N CB -0.972 37.601 38.487 0.143 0.000 0.980 168 N HN 0.182 nan 8.380 nan 0.000 0.486 169 L N -0.716 120.631 121.223 0.207 0.000 2.509 169 L HA 0.156 4.496 4.340 -0.001 0.000 0.222 169 L C 0.721 177.686 176.870 0.159 0.000 1.123 169 L CA 0.334 55.290 54.840 0.194 0.000 0.856 169 L CB 0.050 42.209 42.059 0.167 0.000 0.985 169 L HN 0.249 nan 8.230 nan 0.000 0.456 170 c N -2.030 116.659 118.600 0.149 0.000 3.364 170 c HA 0.137 4.707 4.570 -0.001 0.000 0.340 170 c C 2.460 176.622 174.090 0.121 0.000 1.336 170 c CA -0.575 55.830 56.329 0.127 0.000 1.778 170 c CB 0.320 42.892 42.510 0.103 0.000 2.398 170 c HN 0.408 nan 8.230 nan 0.000 0.667 171 R N 2.080 122.652 120.500 0.120 0.000 2.190 171 R HA -0.176 4.163 4.340 -0.001 0.000 0.255 171 R C 1.694 178.060 176.300 0.109 0.000 1.143 171 R CA 1.944 58.107 56.100 0.105 0.000 0.965 171 R CB -0.889 29.477 30.300 0.109 0.000 0.889 171 R HN 0.525 nan 8.270 nan 0.000 0.448 172 L N -0.543 120.764 121.223 0.140 0.000 2.395 172 L HA 0.017 4.356 4.340 -0.001 0.000 0.218 172 L C 0.815 177.831 176.870 0.244 0.000 1.130 172 L CA -0.115 54.831 54.840 0.176 0.000 0.826 172 L CB -0.462 41.699 42.059 0.171 0.000 0.941 172 L HN 0.149 nan 8.230 nan 0.000 0.451 173 c N 0.746 119.462 118.600 0.192 0.000 2.741 173 c HA 0.208 4.778 4.570 -0.001 0.000 0.403 173 c C 1.575 175.611 174.090 -0.090 0.000 1.282 173 c CA 0.115 56.523 56.329 0.131 0.000 2.053 173 c CB 0.441 43.016 42.510 0.108 0.000 2.731 173 c HN 0.551 nan 8.230 nan 0.000 0.680 174 A N 0.861 123.466 122.820 -0.357 0.000 2.571 174 A HA 0.505 4.825 4.320 -0.001 0.000 0.274 174 A C 0.870 178.303 177.584 -0.251 0.000 1.196 174 A CA 0.412 52.205 52.037 -0.406 0.000 0.957 174 A CB -0.378 18.136 19.000 -0.810 0.000 1.150 174 A HN 1.098 nan 8.150 nan 0.000 0.539 175 G N -0.220 108.483 108.800 -0.162 0.000 2.398 175 G HA2 0.410 4.369 3.960 -0.001 0.000 0.246 175 G HA3 0.410 4.369 3.960 -0.001 0.000 0.246 175 G C -0.148 174.709 174.900 -0.072 0.000 1.289 175 G CA 0.334 45.374 45.100 -0.099 0.000 0.869 175 G HN 0.096 nan 8.290 nan 0.000 0.543 176 T N 0.709 115.227 114.554 -0.059 0.000 2.829 176 T HA 0.623 4.972 4.350 -0.001 0.000 0.282 176 T C 0.916 175.599 174.700 -0.030 0.000 0.990 176 T CA 1.356 63.431 62.100 -0.043 0.000 1.028 176 T CB 0.603 69.446 68.868 -0.041 0.000 0.951 176 T HN 1.871 nan 8.240 nan 0.000 0.460 177 G N 4.184 112.970 108.800 -0.023 0.000 2.578 177 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.232 177 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.232 177 G C 0.515 175.406 174.900 -0.015 0.000 1.176 177 G CA 0.436 45.526 45.100 -0.017 0.000 0.968 177 G HN 0.702 nan 8.290 nan 0.000 0.583 178 E N 0.785 120.976 120.200 -0.014 0.000 2.489 178 E HA 0.159 4.509 4.350 -0.001 0.000 0.193 178 E C 1.848 178.438 176.600 -0.016 0.000 1.057 178 E CA 0.633 57.026 56.400 -0.012 0.000 0.866 178 E CB -0.186 29.508 29.700 -0.010 0.000 0.916 178 E HN 0.379 nan 8.360 nan 0.000 0.500 179 N N 0.927 119.613 118.700 -0.023 0.000 2.521 179 N HA -0.079 4.660 4.740 -0.001 0.000 0.188 179 N C 0.090 175.580 175.510 -0.033 0.000 1.146 179 N CA 0.340 53.371 53.050 -0.032 0.000 0.893 179 N CB 0.148 38.612 38.487 -0.039 0.000 0.975 179 N HN 0.105 nan 8.380 nan 0.000 0.451 180 K N 0.624 121.010 120.400 -0.023 0.000 2.368 180 K HA 0.014 4.334 4.320 -0.001 0.000 0.282 180 K C 0.443 177.047 176.600 0.006 0.000 1.035 180 K CA 0.057 56.334 56.287 -0.016 0.000 0.973 180 K CB 0.629 33.123 32.500 -0.009 0.000 0.957 180 K HN 0.152 nan 8.250 nan 0.000 0.474 181 c N 2.672 121.285 118.600 0.022 0.000 4.475 181 c HA -0.187 4.382 4.570 -0.001 0.000 0.280 181 c C 0.395 174.513 174.090 0.047 0.000 1.338 181 c CA 0.358 56.719 56.329 0.054 0.000 1.893 181 c CB -2.307 40.243 42.510 0.067 0.000 1.299 181 c HN 0.869 nan 8.230 nan 0.000 0.767 182 A N -0.388 122.433 122.820 0.001 0.000 2.286 182 A HA 0.661 4.980 4.320 -0.001 0.000 0.286 182 A C -0.230 177.298 177.584 -0.093 0.000 1.097 182 A CA -0.109 51.915 52.037 -0.022 0.000 0.821 182 A CB 0.116 19.076 19.000 -0.067 0.000 1.076 182 A HN 0.871 nan 8.150 nan 0.000 0.490 183 F N 1.883 121.693 119.950 -0.235 0.000 2.733 183 F HA 0.372 4.899 4.527 -0.000 0.000 0.344 183 F C 0.441 175.809 175.800 -0.721 0.000 1.179 183 F CA 0.551 58.312 58.000 -0.398 0.000 1.316 183 F CB -0.311 38.610 39.000 -0.132 0.000 1.577 183 F HN 0.392 nan 8.300 nan 0.000 0.591 184 S N -0.895 114.212 115.700 -0.989 0.000 2.638 184 S HA 0.158 4.628 4.470 -0.001 0.000 0.274 184 S C 0.662 174.784 174.600 -0.796 0.000 1.157 184 S CA -0.250 57.513 58.200 -0.728 0.000 0.826 184 S CB 1.657 64.680 63.200 -0.295 0.000 1.139 184 S HN 0.243 nan 8.310 nan 0.000 0.474 185 S N 0.657 116.189 115.700 -0.280 0.000 2.555 185 S HA -0.077 4.392 4.470 -0.001 0.000 0.230 185 S C 0.989 175.594 174.600 0.008 0.000 0.978 185 S CA 0.733 58.960 58.200 0.046 0.000 0.934 185 S CB -0.253 63.009 63.200 0.102 0.000 0.766 185 S HN 0.626 nan 8.310 nan 0.000 0.533 186 Q N 0.401 120.161 119.800 -0.066 0.000 2.436 186 Q HA 0.151 4.490 4.340 -0.001 0.000 0.209 186 Q C 0.151 176.122 176.000 -0.048 0.000 0.965 186 Q CA 0.528 56.304 55.803 -0.045 0.000 0.910 186 Q CB -0.130 28.576 28.738 -0.054 0.000 0.980 186 Q HN 0.505 nan 8.270 nan 0.000 0.491 187 E N 1.838 122.004 120.200 -0.056 0.000 2.194 187 E HA 0.101 4.450 4.350 -0.001 0.000 0.284 187 E C -2.027 174.611 176.600 0.063 0.000 1.035 187 E CA -2.725 53.664 56.400 -0.018 0.000 0.836 187 E CB 1.282 30.981 29.700 -0.002 0.000 1.070 187 E HN -0.085 nan 8.360 nan 0.000 0.401 188 P HA 0.046 nan 4.420 nan 0.000 0.249 188 P C -0.150 177.319 177.300 0.281 0.000 1.229 188 P CA 0.401 63.544 63.100 0.071 0.000 0.788 188 P CB 0.220 31.890 31.700 -0.049 0.000 1.072 189 Y N -1.368 118.988 120.300 0.093 0.000 2.660 189 Y HA 0.332 4.882 4.550 -0.001 0.000 0.254 189 Y C 0.385 176.355 175.900 0.117 0.000 1.176 189 Y CA -2.228 55.922 58.100 0.083 0.000 1.195 189 Y CB -0.719 37.783 38.460 0.070 0.000 1.190 189 Y HN -0.109 nan 8.280 nan 0.000 0.535 190 F N 1.310 121.320 119.950 0.100 0.000 2.385 190 F HA 0.525 5.052 4.527 -0.001 0.000 0.336 190 F C 0.834 176.609 175.800 -0.042 0.000 1.100 190 F CA 0.003 57.987 58.000 -0.027 0.000 1.116 190 F CB 0.908 39.847 39.000 -0.101 0.000 1.166 190 F HN 0.108 nan 8.300 nan 0.000 0.511 191 S N 3.837 118.957 115.700 -0.967 0.000 3.697 191 S HA -0.311 4.159 4.470 -0.001 0.000 0.638 191 S C 0.622 175.012 174.600 -0.350 0.000 2.176 191 S CA 0.508 58.167 58.200 -0.902 0.000 2.349 191 S CB -1.261 61.261 63.200 -1.130 0.000 0.329 191 S HN 0.883 nan 8.310 nan 0.000 1.794 192 Y N 1.074 121.252 120.300 -0.203 0.000 1.993 192 Y HA -0.159 4.391 4.550 -0.001 0.000 0.267 192 Y C 3.243 179.114 175.900 -0.049 0.000 1.155 192 Y CA 2.330 60.362 58.100 -0.113 0.000 1.105 192 Y CB -1.398 36.975 38.460 -0.145 0.000 0.960 192 Y HN 0.668 nan 8.280 nan 0.000 0.486 193 S N -0.446 115.342 115.700 0.147 0.000 2.387 193 S HA -0.210 4.260 4.470 -0.001 0.000 0.230 193 S C 2.284 176.949 174.600 0.109 0.000 1.035 193 S CA 1.311 59.589 58.200 0.130 0.000 1.014 193 S CB -1.015 62.239 63.200 0.090 0.000 0.836 193 S HN 0.688 nan 8.310 nan 0.000 0.466 194 G N 0.531 109.381 108.800 0.083 0.000 2.453 194 G HA2 0.167 4.127 3.960 -0.001 0.000 0.215 194 G HA3 0.167 4.127 3.960 -0.001 0.000 0.215 194 G C 1.450 176.373 174.900 0.038 0.000 1.147 194 G CA 0.616 45.796 45.100 0.133 0.000 0.802 194 G HN 0.557 nan 8.290 nan 0.000 0.535 195 A N 0.172 123.012 122.820 0.032 0.000 2.014 195 A HA 0.184 4.504 4.320 -0.001 0.000 0.218 195 A C 2.026 179.616 177.584 0.011 0.000 1.163 195 A CA 1.044 53.083 52.037 0.004 0.000 0.652 195 A CB -0.385 18.639 19.000 0.040 0.000 0.808 195 A HN 0.320 nan 8.150 nan 0.000 0.449 196 F N 0.638 120.508 119.950 -0.133 0.000 2.270 196 F HA 0.090 4.617 4.527 -0.000 0.000 0.295 196 F C 1.946 177.620 175.800 -0.209 0.000 1.087 196 F CA 1.262 59.155 58.000 -0.179 0.000 1.365 196 F CB -0.330 38.572 39.000 -0.164 0.000 1.056 196 F HN 0.252 nan 8.300 nan 0.000 0.506 197 K N -0.337 119.946 120.400 -0.195 0.000 2.148 197 K HA -0.198 4.122 4.320 -0.001 0.000 0.204 197 K C 2.365 178.688 176.600 -0.461 0.000 1.050 197 K CA 1.476 57.602 56.287 -0.267 0.000 0.942 197 K CB -0.677 31.811 32.500 -0.019 0.000 0.724 197 K HN 0.386 nan 8.250 nan 0.000 0.446 198 c N 0.383 118.533 118.600 -0.749 0.000 2.449 198 c HA 0.095 4.665 4.570 -0.001 0.000 0.283 198 c C 2.048 175.886 174.090 -0.420 0.000 1.453 198 c CA 0.192 55.910 56.329 -1.019 0.000 1.779 198 c CB -0.905 40.939 42.510 -1.111 0.000 1.779 198 c HN 0.652 nan 8.230 nan 0.000 0.546 199 L N -0.096 120.964 121.223 -0.271 0.000 2.425 199 L HA 0.356 4.696 4.340 -0.001 0.000 0.215 199 L C 2.715 179.533 176.870 -0.086 0.000 1.065 199 L CA 0.773 55.542 54.840 -0.118 0.000 0.842 199 L CB -0.694 41.359 42.059 -0.009 0.000 1.033 199 L HN 0.084 nan 8.230 nan 0.000 0.474 200 R N -0.321 120.035 120.500 -0.239 0.000 2.148 200 R HA -0.090 4.250 4.340 -0.001 0.000 0.227 200 R C 0.669 176.907 176.300 -0.103 0.000 1.103 200 R CA 1.279 57.250 56.100 -0.215 0.000 0.983 200 R CB 0.000 29.990 30.300 -0.516 0.000 0.874 200 R HN 0.315 nan 8.270 nan 0.000 0.451 201 D N -1.184 119.150 120.400 -0.110 0.000 2.328 201 D HA 0.110 4.750 4.640 -0.001 0.000 0.221 201 D C 0.896 177.194 176.300 -0.003 0.000 1.072 201 D CA 0.674 54.660 54.000 -0.023 0.000 0.850 201 D CB 0.715 41.553 40.800 0.063 0.000 0.922 201 D HN 0.382 nan 8.370 nan 0.000 0.516 202 G N 0.540 109.327 108.800 -0.023 0.000 2.184 202 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.264 202 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.264 202 G C 1.348 176.246 174.900 -0.003 0.000 0.975 202 G CA 0.704 45.800 45.100 -0.006 0.000 0.642 202 G HN 0.488 nan 8.290 nan 0.000 0.536 203 A N -0.195 122.617 122.820 -0.014 0.000 1.873 203 A HA 0.507 4.827 4.320 -0.001 0.000 0.215 203 A C 1.812 179.388 177.584 -0.014 0.000 1.186 203 A CA 2.345 54.387 52.037 0.009 0.000 0.616 203 A CB -0.372 18.668 19.000 0.066 0.000 0.823 203 A HN 1.913 nan 8.150 nan 0.000 0.442 204 G N -2.315 106.447 108.800 -0.063 0.000 2.568 204 G HA2 0.465 4.425 3.960 -0.001 0.000 0.313 204 G HA3 0.465 4.425 3.960 -0.001 0.000 0.313 204 G C -0.521 174.347 174.900 -0.053 0.000 1.227 204 G CA -0.035 45.023 45.100 -0.069 0.000 0.979 204 G HN 0.050 nan 8.290 nan 0.000 0.486 205 D N -1.189 119.179 120.400 -0.054 0.000 2.327 205 D HA 0.056 4.695 4.640 -0.001 0.000 0.205 205 D C 0.434 176.770 176.300 0.060 0.000 0.989 205 D CA 0.635 54.651 54.000 0.027 0.000 0.873 205 D CB 1.399 42.188 40.800 -0.019 0.000 0.955 205 D HN 0.105 nan 8.370 nan 0.000 0.515 206 V N 0.219 120.062 119.914 -0.118 0.000 2.789 206 V HA 0.681 4.800 4.120 -0.001 0.000 0.311 206 V C -1.660 174.129 176.094 -0.508 0.000 1.073 206 V CA -0.810 61.314 62.300 -0.294 0.000 0.921 206 V CB 2.016 33.597 31.823 -0.404 0.000 1.009 206 V HN 0.033 nan 8.190 nan 0.000 0.426 207 A N 6.013 128.550 122.820 -0.471 0.000 2.310 207 A HA 0.799 5.119 4.320 -0.001 0.000 0.304 207 A C -1.187 176.156 177.584 -0.400 0.000 1.231 207 A CA -0.341 51.475 52.037 -0.369 0.000 0.799 207 A CB 0.442 19.387 19.000 -0.092 0.000 1.162 207 A HN 0.686 nan 8.150 nan 0.000 0.486 208 F N 3.865 123.751 119.950 -0.105 0.000 2.375 208 F HA 0.598 5.125 4.527 -0.000 0.000 0.362 208 F C 0.618 176.434 175.800 0.027 0.000 1.129 208 F CA -0.235 57.738 58.000 -0.046 0.000 1.154 208 F CB 0.172 39.119 39.000 -0.089 0.000 1.205 208 F HN 0.584 nan 8.300 nan 0.000 0.513 209 I N -0.229 120.457 120.570 0.192 0.000 3.480 209 I HA 0.640 4.810 4.170 -0.001 0.000 0.317 209 I C -0.868 175.349 176.117 0.167 0.000 1.262 209 I CA -1.878 59.548 61.300 0.210 0.000 1.007 209 I CB 1.708 39.759 38.000 0.085 0.000 1.293 209 I HN 0.281 nan 8.210 nan 0.000 0.451 210 R N 0.132 120.654 120.500 0.037 0.000 2.700 210 R HA 0.513 4.852 4.340 -0.001 0.000 0.253 210 R C -0.047 176.087 176.300 -0.277 0.000 1.091 210 R CA -0.363 55.666 56.100 -0.118 0.000 1.104 210 R CB 0.603 30.663 30.300 -0.399 0.000 1.202 210 R HN 0.662 nan 8.270 nan 0.000 0.532 211 E N -0.213 119.775 120.200 -0.352 0.000 2.516 211 E HA -0.092 4.258 4.350 -0.001 0.000 0.199 211 E C 0.671 176.852 176.600 -0.698 0.000 1.069 211 E CA 0.979 56.998 56.400 -0.635 0.000 0.876 211 E CB 0.098 29.093 29.700 -1.175 0.000 0.843 211 E HN 0.680 nan 8.360 nan 0.000 0.530 212 S N -1.676 113.700 115.700 -0.540 0.000 2.578 212 S HA 0.101 4.571 4.470 -0.001 0.000 0.228 212 S C 1.504 175.946 174.600 -0.264 0.000 1.022 212 S CA 0.009 57.963 58.200 -0.410 0.000 0.967 212 S CB -0.174 62.762 63.200 -0.440 0.000 0.914 212 S HN 0.118 nan 8.310 nan 0.000 0.515 213 T N 3.298 117.630 114.554 -0.370 0.000 2.665 213 T HA -0.120 4.230 4.350 -0.001 0.000 0.268 213 T C 1.806 176.278 174.700 -0.380 0.000 1.035 213 T CA 2.043 63.917 62.100 -0.377 0.000 1.151 213 T CB -0.703 67.882 68.868 -0.472 0.000 0.862 213 T HN 0.392 nan 8.240 nan 0.000 0.438 214 V N -0.008 119.617 119.914 -0.483 0.000 2.626 214 V HA -0.032 4.088 4.120 -0.001 0.000 0.252 214 V C 1.983 177.987 176.094 -0.150 0.000 1.067 214 V CA 1.308 63.362 62.300 -0.411 0.000 1.081 214 V CB -0.965 30.626 31.823 -0.386 0.000 0.686 214 V HN 0.342 nan 8.190 nan 0.000 0.468 215 F N 0.162 120.013 119.950 -0.164 0.000 2.569 215 F HA 0.134 4.661 4.527 -0.000 0.000 0.295 215 F C 2.395 178.151 175.800 -0.073 0.000 1.115 215 F CA 0.656 58.604 58.000 -0.087 0.000 1.450 215 F CB -0.139 38.808 39.000 -0.088 0.000 1.107 215 F HN 0.136 nan 8.300 nan 0.000 0.563 216 E N -0.152 120.080 120.200 0.054 0.000 2.122 216 E HA -0.113 4.237 4.350 -0.001 0.000 0.190 216 E C 1.109 177.719 176.600 0.016 0.000 0.977 216 E CA 1.018 57.420 56.400 0.004 0.000 0.820 216 E CB 0.079 29.741 29.700 -0.064 0.000 0.770 216 E HN 0.288 nan 8.360 nan 0.000 0.462 217 D N -0.276 120.154 120.400 0.050 0.000 2.338 217 D HA 0.015 4.655 4.640 -0.001 0.000 0.224 217 D C -0.026 176.304 176.300 0.051 0.000 0.967 217 D CA 0.355 54.403 54.000 0.080 0.000 0.896 217 D CB 0.367 41.289 40.800 0.204 0.000 1.028 217 D HN -0.027 nan 8.370 nan 0.000 0.493 218 L N 1.696 122.955 121.223 0.060 0.000 2.288 218 L HA 0.185 4.524 4.340 -0.001 0.000 0.283 218 L C 1.580 178.436 176.870 -0.024 0.000 1.072 218 L CA -0.093 54.755 54.840 0.014 0.000 0.862 218 L CB 0.512 42.591 42.059 0.032 0.000 1.245 218 L HN -0.116 nan 8.230 nan 0.000 0.432 219 S N 2.394 118.087 115.700 -0.012 0.000 2.355 219 S HA -0.142 4.327 4.470 -0.001 0.000 0.222 219 S C 0.683 175.270 174.600 -0.021 0.000 1.031 219 S CA 0.808 59.000 58.200 -0.014 0.000 0.993 219 S CB -0.154 63.044 63.200 -0.004 0.000 0.859 219 S HN 0.665 nan 8.310 nan 0.000 0.453 220 D N 0.502 120.892 120.400 -0.016 0.000 2.339 220 D HA 0.232 4.872 4.640 -0.001 0.000 0.241 220 D C 0.903 177.188 176.300 -0.025 0.000 1.183 220 D CA -0.213 53.777 54.000 -0.017 0.000 0.859 220 D CB 0.834 41.628 40.800 -0.009 0.000 1.067 220 D HN 0.382 nan 8.370 nan 0.000 0.484 221 E N 3.016 123.194 120.200 -0.037 0.000 2.217 221 E HA -0.397 3.952 4.350 -0.001 0.000 0.219 221 E C 1.723 178.301 176.600 -0.037 0.000 1.070 221 E CA 2.184 58.554 56.400 -0.049 0.000 0.889 221 E CB -0.116 29.566 29.700 -0.030 0.000 0.768 221 E HN 0.721 nan 8.360 nan 0.000 0.465 222 A N 0.418 123.225 122.820 -0.021 0.000 1.969 222 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 222 A C 1.976 179.554 177.584 -0.009 0.000 1.169 222 A CA 1.366 53.392 52.037 -0.017 0.000 0.635 222 A CB -0.343 18.646 19.000 -0.017 0.000 0.810 222 A HN 0.230 nan 8.150 nan 0.000 0.445 223 E N 0.081 120.287 120.200 0.012 0.000 2.072 223 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 223 E C 2.186 178.877 176.600 0.152 0.000 0.985 223 E CA 1.119 57.555 56.400 0.061 0.000 0.801 223 E CB -0.226 29.518 29.700 0.073 0.000 0.750 223 E HN 0.678 nan 8.360 nan 0.000 0.452 224 R N 0.646 121.212 120.500 0.111 0.000 2.189 224 R HA -0.064 4.276 4.340 -0.001 0.000 0.218 224 R C 1.564 177.929 176.300 0.108 0.000 1.074 224 R CA 0.876 57.066 56.100 0.151 0.000 0.991 224 R CB -0.143 30.094 30.300 -0.105 0.000 0.883 224 R HN 0.021 nan 8.270 nan 0.000 0.457 225 D N 1.492 121.905 120.400 0.022 0.000 2.309 225 D HA -0.142 4.498 4.640 -0.001 0.000 0.212 225 D C 1.552 177.828 176.300 -0.040 0.000 0.968 225 D CA 0.951 54.945 54.000 -0.009 0.000 0.882 225 D CB 0.030 40.815 40.800 -0.024 0.000 0.918 225 D HN 0.471 nan 8.370 nan 0.000 0.503 226 E N -0.630 119.511 120.200 -0.098 0.000 2.465 226 E HA -0.080 4.269 4.350 -0.001 0.000 0.191 226 E C -0.536 175.793 176.600 -0.452 0.000 1.053 226 E CA -0.057 56.171 56.400 -0.286 0.000 0.869 226 E CB 0.018 29.498 29.700 -0.367 0.000 0.977 226 E HN 0.234 nan 8.360 nan 0.000 0.483 227 Y N 0.381 120.679 120.300 -0.004 0.000 2.499 227 Y HA 0.542 5.091 4.550 -0.000 0.000 0.347 227 Y C 0.161 176.055 175.900 -0.010 0.000 0.987 227 Y CA -0.951 57.157 58.100 0.013 0.000 1.044 227 Y CB 2.062 40.572 38.460 0.082 0.000 1.245 227 Y HN -0.079 nan 8.280 nan 0.000 0.461 228 E N 0.987 121.264 120.200 0.128 0.000 2.446 228 E HA 0.551 4.901 4.350 -0.001 0.000 0.276 228 E C -1.303 175.309 176.600 0.020 0.000 0.969 228 E CA -0.820 55.609 56.400 0.048 0.000 0.800 228 E CB 2.696 32.389 29.700 -0.012 0.000 1.341 228 E HN 0.463 nan 8.360 nan 0.000 0.460 229 L N 0.679 121.908 121.223 0.009 0.000 2.657 229 L HA 0.526 4.866 4.340 -0.001 0.000 0.240 229 L C -0.368 176.476 176.870 -0.042 0.000 1.151 229 L CA -0.738 54.102 54.840 -0.000 0.000 0.831 229 L CB 0.496 42.575 42.059 0.033 0.000 1.539 229 L HN 0.273 nan 8.230 nan 0.000 0.511 230 L N 0.053 121.262 121.223 -0.024 0.000 2.406 230 L HA 0.372 4.712 4.340 -0.001 0.000 0.272 230 L C -1.092 175.782 176.870 0.006 0.000 0.980 230 L CA -0.479 54.338 54.840 -0.038 0.000 0.831 230 L CB 1.976 44.019 42.059 -0.027 0.000 1.253 230 L HN 0.615 nan 8.230 nan 0.000 0.406 231 c N 3.927 122.523 118.600 -0.007 0.000 2.459 231 c HA 0.281 4.850 4.570 -0.001 0.000 0.374 231 c C -0.680 173.420 174.090 0.018 0.000 1.241 231 c CA -0.879 55.448 56.329 -0.003 0.000 2.352 231 c CB 1.163 43.659 42.510 -0.023 0.000 2.490 231 c HN 0.604 nan 8.230 nan 0.000 0.583 232 P HA -0.087 nan 4.420 nan 0.000 0.229 232 P C 0.613 177.939 177.300 0.044 0.000 1.160 232 P CA 1.427 64.553 63.100 0.043 0.000 0.777 232 P CB -0.014 31.702 31.700 0.026 0.000 0.814 233 D N -0.864 119.546 120.400 0.017 0.000 2.349 233 D HA -0.047 4.593 4.640 -0.001 0.000 0.224 233 D C 0.048 176.367 176.300 0.032 0.000 1.029 233 D CA -0.070 53.943 54.000 0.021 0.000 0.879 233 D CB -0.628 40.171 40.800 -0.002 0.000 0.906 233 D HN 0.067 nan 8.370 nan 0.000 0.528 234 N N 0.554 119.275 118.700 0.035 0.000 2.882 234 N HA -0.130 4.610 4.740 -0.001 0.000 0.249 234 N C 0.192 175.707 175.510 0.009 0.000 1.079 234 N CA 1.297 54.367 53.050 0.034 0.000 0.800 234 N CB -1.939 36.587 38.487 0.065 0.000 1.124 234 N HN 0.586 nan 8.380 nan 0.000 0.557 235 T N -2.212 112.338 114.554 -0.006 0.000 2.876 235 T HA 0.780 5.130 4.350 -0.001 0.000 0.277 235 T C 0.138 174.816 174.700 -0.037 0.000 0.997 235 T CA -0.646 61.442 62.100 -0.021 0.000 0.966 235 T CB 2.348 71.203 68.868 -0.020 0.000 1.312 235 T HN 0.192 nan 8.240 nan 0.000 0.598 236 R N -0.173 120.299 120.500 -0.046 0.000 2.584 236 R HA 0.635 4.975 4.340 -0.001 0.000 0.276 236 R C -1.043 175.233 176.300 -0.041 0.000 1.046 236 R CA -0.791 55.274 56.100 -0.058 0.000 0.906 236 R CB 2.334 32.578 30.300 -0.093 0.000 1.215 236 R HN 0.643 nan 8.270 nan 0.000 0.449 237 K N 1.617 122.000 120.400 -0.028 0.000 2.399 237 K HA 0.550 4.870 4.320 -0.001 0.000 0.260 237 K C -2.704 173.897 176.600 0.001 0.000 1.049 237 K CA -2.086 54.190 56.287 -0.019 0.000 0.890 237 K CB 1.775 34.260 32.500 -0.026 0.000 1.430 237 K HN 0.220 nan 8.250 nan 0.000 0.459 238 P HA -0.046 nan 4.420 nan 0.000 0.272 238 P C 0.690 178.046 177.300 0.093 0.000 1.240 238 P CA -0.342 62.784 63.100 0.043 0.000 0.791 238 P CB 0.495 32.217 31.700 0.036 0.000 0.978 239 V N -1.598 118.405 119.914 0.148 0.000 3.444 239 V HA -0.082 4.038 4.120 -0.001 0.000 0.271 239 V C 0.741 177.114 176.094 0.465 0.000 1.188 239 V CA 1.465 63.923 62.300 0.264 0.000 1.168 239 V CB -1.235 30.732 31.823 0.240 0.000 0.810 239 V HN 0.365 nan 8.190 nan 0.000 0.500 240 D N 0.358 120.958 120.400 0.333 0.000 2.354 240 D HA 0.032 4.671 4.640 -0.001 0.000 0.209 240 D C 0.855 177.063 176.300 -0.153 0.000 1.015 240 D CA 0.295 54.466 54.000 0.286 0.000 0.867 240 D CB -0.030 40.933 40.800 0.272 0.000 0.933 240 D HN 0.498 nan 8.370 nan 0.000 0.520 241 K N 1.255 121.579 120.400 -0.126 0.000 3.045 241 K HA 0.184 4.504 4.320 -0.001 0.000 0.214 241 K C 0.268 176.712 176.600 -0.260 0.000 1.213 241 K CA -0.447 55.666 56.287 -0.290 0.000 1.111 241 K CB -0.191 32.221 32.500 -0.145 0.000 1.454 241 K HN 0.153 nan 8.250 nan 0.000 0.498 242 F N -0.698 119.172 119.950 -0.134 0.000 2.710 242 F HA 0.210 4.736 4.527 -0.001 0.000 0.298 242 F C 1.526 177.180 175.800 -0.243 0.000 1.137 242 F CA -0.140 57.765 58.000 -0.159 0.000 1.444 242 F CB -0.159 38.734 39.000 -0.178 0.000 1.111 242 F HN -0.086 nan 8.300 nan 0.000 0.580 243 K N 0.472 120.569 120.400 -0.505 0.000 2.439 243 K HA -0.061 4.258 4.320 -0.001 0.000 0.197 243 K C 0.558 177.077 176.600 -0.136 0.000 1.041 243 K CA 1.123 57.203 56.287 -0.345 0.000 0.970 243 K CB -0.088 32.204 32.500 -0.348 0.000 0.773 243 K HN 0.297 nan 8.250 nan 0.000 0.479 244 D N -1.405 118.893 120.400 -0.170 0.000 2.469 244 D HA 0.041 4.681 4.640 -0.001 0.000 0.213 244 D C -0.497 175.689 176.300 -0.190 0.000 1.135 244 D CA 0.105 54.010 54.000 -0.158 0.000 0.834 244 D CB 0.559 41.285 40.800 -0.123 0.000 1.009 244 D HN -0.001 nan 8.370 nan 0.000 0.507 245 c N 2.915 121.422 118.600 -0.155 0.000 2.478 245 c HA 0.468 5.037 4.570 -0.001 0.000 0.334 245 c C -0.940 173.166 174.090 0.026 0.000 1.106 245 c CA -0.293 55.979 56.329 -0.096 0.000 1.363 245 c CB -0.581 41.914 42.510 -0.025 0.000 1.941 245 c HN 0.459 nan 8.230 nan 0.000 0.436 246 H N 3.187 122.293 119.070 0.060 0.000 2.987 246 H HA 0.270 4.826 4.556 -0.001 0.000 0.316 246 H C -0.603 174.793 175.328 0.113 0.000 1.380 246 H CA -0.808 55.304 56.048 0.107 0.000 1.160 246 H CB 0.724 30.584 29.762 0.162 0.000 1.865 246 H HN 0.366 nan 8.280 nan 0.000 0.521 247 L N 0.014 121.448 121.223 0.352 0.000 2.202 247 L HA 0.370 4.709 4.340 -0.001 0.000 0.205 247 L C 0.928 177.972 176.870 0.290 0.000 1.083 247 L CA 1.319 56.307 54.840 0.247 0.000 0.790 247 L CB -0.008 42.160 42.059 0.183 0.000 0.942 247 L HN 0.807 nan 8.230 nan 0.000 0.452 248 A N -0.823 122.194 122.820 0.328 0.000 2.515 248 A HA 0.534 4.854 4.320 -0.001 0.000 0.292 248 A C -1.144 176.382 177.584 -0.097 0.000 1.065 248 A CA -0.631 51.514 52.037 0.180 0.000 0.641 248 A CB 1.179 20.223 19.000 0.074 0.000 1.306 248 A HN 0.005 nan 8.150 nan 0.000 0.441 249 R N 0.085 120.489 120.500 -0.161 0.000 2.460 249 R HA 0.700 5.040 4.340 -0.001 0.000 0.303 249 R C -1.578 174.568 176.300 -0.258 0.000 0.968 249 R CA -0.393 55.511 56.100 -0.325 0.000 0.889 249 R CB 1.765 31.882 30.300 -0.305 0.000 1.123 249 R HN 0.562 nan 8.270 nan 0.000 0.455 250 V N 5.512 125.214 119.914 -0.354 0.000 2.876 250 V HA 0.480 4.600 4.120 -0.001 0.000 0.312 250 V C -2.238 173.679 176.094 -0.295 0.000 1.085 250 V CA -2.122 59.979 62.300 -0.331 0.000 0.945 250 V CB 2.580 34.108 31.823 -0.492 0.000 1.017 250 V HN 0.763 nan 8.190 nan 0.000 0.428 251 P HA 0.187 nan 4.420 nan 0.000 0.278 251 P C -0.321 177.054 177.300 0.126 0.000 1.238 251 P CA -0.016 63.008 63.100 -0.128 0.000 0.794 251 P CB 1.075 32.522 31.700 -0.422 0.000 0.955 252 S N 2.411 118.313 115.700 0.336 0.000 2.569 252 S HA 0.003 4.473 4.470 -0.001 0.000 0.274 252 S C 0.198 175.264 174.600 0.777 0.000 1.353 252 S CA -0.109 58.492 58.200 0.668 0.000 1.023 252 S CB -0.562 62.903 63.200 0.442 0.000 0.876 252 S HN 0.443 nan 8.310 nan 0.000 0.540 253 H N 1.075 120.534 119.070 0.648 0.000 2.815 253 H HA 0.482 5.038 4.556 -0.001 0.000 0.350 253 H C 0.432 176.013 175.328 0.421 0.000 1.080 253 H CA 0.076 56.436 56.048 0.520 0.000 1.433 253 H CB 0.676 30.733 29.762 0.492 0.000 1.432 253 H HN 0.871 nan 8.280 nan 0.000 0.592 254 A N 2.737 125.810 122.820 0.422 0.000 2.539 254 A HA 0.391 4.711 4.320 -0.001 0.000 0.296 254 A C -0.720 176.992 177.584 0.214 0.000 1.073 254 A CA -0.721 51.481 52.037 0.274 0.000 0.700 254 A CB 1.263 20.257 19.000 -0.009 0.000 1.296 254 A HN 0.465 nan 8.150 nan 0.000 0.405 255 V N 1.372 121.429 119.914 0.239 0.000 2.572 255 V HA 0.363 4.483 4.120 -0.001 0.000 0.291 255 V C 0.383 176.493 176.094 0.026 0.000 1.039 255 V CA 0.187 62.585 62.300 0.163 0.000 1.055 255 V CB 0.981 32.944 31.823 0.233 0.000 0.969 255 V HN 0.868 nan 8.190 nan 0.000 0.482 256 V N 4.985 124.869 119.914 -0.049 0.000 2.960 256 V HA 1.028 5.147 4.120 -0.001 0.000 0.315 256 V C -0.012 176.025 176.094 -0.096 0.000 1.087 256 V CA 0.223 62.487 62.300 -0.061 0.000 0.982 256 V CB 2.012 33.809 31.823 -0.043 0.000 1.039 256 V HN 1.165 nan 8.190 nan 0.000 0.437 257 A N 5.119 127.899 122.820 -0.066 0.000 2.524 257 A HA 0.785 5.105 4.320 -0.001 0.000 0.289 257 A C -0.556 177.004 177.584 -0.040 0.000 1.248 257 A CA -1.010 50.986 52.037 -0.067 0.000 0.712 257 A CB 1.249 20.224 19.000 -0.042 0.000 1.312 257 A HN 0.829 nan 8.150 nan 0.000 0.441 258 R N -0.072 120.409 120.500 -0.032 0.000 2.539 258 R HA 0.362 4.702 4.340 -0.001 0.000 0.275 258 R C 0.658 176.955 176.300 -0.006 0.000 1.077 258 R CA 0.197 56.289 56.100 -0.014 0.000 1.097 258 R CB 0.858 31.150 30.300 -0.013 0.000 1.018 258 R HN 0.715 nan 8.270 nan 0.000 0.483 259 S N 0.460 116.160 115.700 0.001 0.000 2.406 259 S HA 0.025 4.494 4.470 -0.001 0.000 0.224 259 S C 0.363 174.964 174.600 0.002 0.000 1.030 259 S CA 0.381 58.583 58.200 0.003 0.000 0.958 259 S CB 0.543 63.747 63.200 0.007 0.000 0.811 259 S HN 0.294 nan 8.310 nan 0.000 0.489 260 V N 2.877 122.791 119.914 0.001 0.000 2.487 260 V HA 0.442 4.561 4.120 -0.001 0.000 0.298 260 V C 0.175 176.269 176.094 -0.000 0.000 1.028 260 V CA -0.832 61.468 62.300 0.000 0.000 0.860 260 V CB 1.403 33.226 31.823 -0.001 0.000 0.991 260 V HN 0.395 nan 8.190 nan 0.000 0.427 261 N N 2.931 121.631 118.700 0.001 0.000 2.776 261 N HA -0.178 4.562 4.740 -0.001 0.000 0.250 261 N C 1.448 176.958 175.510 -0.000 0.000 1.112 261 N CA 0.850 53.901 53.050 0.001 0.000 0.733 261 N CB -0.412 38.075 38.487 -0.000 0.000 1.097 261 N HN 1.040 nan 8.380 nan 0.000 0.558 262 G N 0.357 109.157 108.800 0.000 0.000 2.442 262 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.219 262 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.219 262 G C 0.896 175.798 174.900 0.003 0.000 1.141 262 G CA 1.677 46.776 45.100 -0.002 0.000 0.763 262 G HN 0.619 nan 8.290 nan 0.000 0.554 263 K N -0.906 119.503 120.400 0.015 0.000 3.467 263 K HA -0.225 4.095 4.320 -0.001 0.000 0.309 263 K C 1.242 177.873 176.600 0.052 0.000 1.350 263 K CA 0.928 57.232 56.287 0.028 0.000 0.934 263 K CB -1.556 30.958 32.500 0.022 0.000 1.312 263 K HN 0.481 nan 8.250 nan 0.000 0.461 264 E N 1.281 121.512 120.200 0.052 0.000 2.196 264 E HA -0.317 4.033 4.350 -0.001 0.000 0.222 264 E C 1.130 177.819 176.600 0.149 0.000 1.072 264 E CA 2.571 59.020 56.400 0.082 0.000 0.902 264 E CB -0.248 29.481 29.700 0.048 0.000 0.780 264 E HN 0.481 nan 8.360 nan 0.000 0.467 265 D N -0.376 120.101 120.400 0.128 0.000 2.144 265 D HA -0.068 4.572 4.640 -0.001 0.000 0.200 265 D C 1.802 178.210 176.300 0.181 0.000 0.978 265 D CA 1.345 55.450 54.000 0.176 0.000 0.833 265 D CB -0.047 40.819 40.800 0.110 0.000 0.961 265 D HN 0.261 nan 8.370 nan 0.000 0.470 266 A N 0.057 122.947 122.820 0.116 0.000 1.968 266 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 266 A C 2.127 179.766 177.584 0.093 0.000 1.169 266 A CA 0.608 52.696 52.037 0.084 0.000 0.638 266 A CB -0.450 18.582 19.000 0.053 0.000 0.812 266 A HN 0.181 nan 8.150 nan 0.000 0.446 267 I N -1.586 119.060 120.570 0.127 0.000 2.353 267 I HA -0.212 3.958 4.170 -0.001 0.000 0.248 267 I C 2.465 178.685 176.117 0.172 0.000 1.119 267 I CA 0.888 62.283 61.300 0.158 0.000 1.417 267 I CB -0.276 37.815 38.000 0.151 0.000 1.078 267 I HN 0.748 nan 8.210 nan 0.000 0.421 268 W N 2.520 123.839 121.300 0.032 0.000 2.381 268 W HA -0.189 4.471 4.660 -0.001 0.000 0.301 268 W C 1.881 178.413 176.519 0.022 0.000 1.205 268 W CA 1.203 58.555 57.345 0.012 0.000 1.285 268 W CB -0.222 29.247 29.460 0.015 0.000 1.133 268 W HN 0.185 nan 8.180 nan 0.000 0.521 269 N N 1.372 119.998 118.700 -0.123 0.000 2.396 269 N HA -0.153 4.586 4.740 -0.001 0.000 0.180 269 N C 1.698 177.102 175.510 -0.178 0.000 1.028 269 N CA 1.366 54.292 53.050 -0.206 0.000 0.893 269 N CB -0.695 37.779 38.487 -0.021 0.000 0.967 269 N HN 0.279 nan 8.380 nan 0.000 0.440 270 L N 0.766 121.930 121.223 -0.099 0.000 2.044 270 L HA 0.054 4.394 4.340 -0.001 0.000 0.205 270 L C 1.940 178.798 176.870 -0.020 0.000 1.075 270 L CA 1.219 56.037 54.840 -0.036 0.000 0.747 270 L CB -0.527 41.538 42.059 0.011 0.000 0.903 270 L HN 0.003 nan 8.230 nan 0.000 0.435 271 L N -0.528 120.617 121.223 -0.129 0.000 1.994 271 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 271 L C 2.868 179.568 176.870 -0.284 0.000 1.071 271 L CA 1.642 56.327 54.840 -0.259 0.000 0.745 271 L CB -0.613 41.046 42.059 -0.667 0.000 0.892 271 L HN 0.310 nan 8.230 nan 0.000 0.431 272 R N 0.074 120.222 120.500 -0.588 0.000 2.096 272 R HA -0.278 4.062 4.340 -0.001 0.000 0.240 272 R C 2.371 178.538 176.300 -0.222 0.000 1.139 272 R CA 2.284 58.061 56.100 -0.538 0.000 0.952 272 R CB -0.216 29.606 30.300 -0.797 0.000 0.854 272 R HN 0.369 nan 8.270 nan 0.000 0.436 273 Q N -0.623 119.068 119.800 -0.182 0.000 2.119 273 Q HA -0.090 4.250 4.340 -0.001 0.000 0.201 273 Q C 1.795 177.748 176.000 -0.078 0.000 0.972 273 Q CA 1.598 57.338 55.803 -0.105 0.000 0.847 273 Q CB -0.075 28.616 28.738 -0.078 0.000 0.903 273 Q HN 0.439 nan 8.270 nan 0.000 0.433 274 A N 0.378 123.210 122.820 0.019 0.000 2.015 274 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 274 A C 1.937 179.518 177.584 -0.005 0.000 1.163 274 A CA 1.325 53.447 52.037 0.140 0.000 0.646 274 A CB -0.482 18.789 19.000 0.451 0.000 0.806 274 A HN 0.572 nan 8.150 nan 0.000 0.448 275 Q N -0.851 118.937 119.800 -0.020 0.000 2.245 275 Q HA -0.129 4.210 4.340 -0.001 0.000 0.201 275 Q C 1.769 177.749 176.000 -0.033 0.000 0.955 275 Q CA 1.399 57.202 55.803 -0.000 0.000 0.870 275 Q CB 0.033 28.848 28.738 0.128 0.000 0.945 275 Q HN 0.764 nan 8.270 nan 0.000 0.461 276 E N -0.015 120.139 120.200 -0.077 0.000 2.086 276 E HA -0.090 4.260 4.350 -0.001 0.000 0.190 276 E C 1.631 178.128 176.600 -0.172 0.000 0.975 276 E CA 0.904 57.249 56.400 -0.092 0.000 0.813 276 E CB 0.354 30.002 29.700 -0.086 0.000 0.768 276 E HN 0.092 nan 8.360 nan 0.000 0.457 277 K N -0.794 119.417 120.400 -0.314 0.000 2.137 277 K HA 0.034 4.354 4.320 -0.001 0.000 0.202 277 K C 0.104 176.237 176.600 -0.779 0.000 1.052 277 K CA 0.681 56.599 56.287 -0.615 0.000 0.961 277 K CB 0.320 32.333 32.500 -0.812 0.000 0.741 277 K HN 0.045 nan 8.250 nan 0.000 0.452 278 F N -0.137 119.822 119.950 0.015 0.000 2.881 278 F HA 0.377 4.904 4.527 -0.001 0.000 0.343 278 F C 0.849 176.557 175.800 -0.154 0.000 1.233 278 F CA -1.188 56.793 58.000 -0.032 0.000 1.262 278 F CB 0.172 39.202 39.000 0.050 0.000 0.980 278 F HN -0.119 nan 8.300 nan 0.000 0.506 279 G N 0.225 109.025 108.800 0.001 0.000 2.494 279 G HA2 0.213 4.173 3.960 -0.001 0.000 0.270 279 G HA3 0.213 4.173 3.960 -0.001 0.000 0.270 279 G C -0.416 174.525 174.900 0.068 0.000 1.423 279 G CA -0.783 44.347 45.100 0.050 0.000 1.055 279 G HN 0.210 nan 8.290 nan 0.000 0.536 280 K N 0.008 120.457 120.400 0.082 0.000 2.412 280 K HA 0.162 4.482 4.320 -0.001 0.000 0.284 280 K C -0.237 176.369 176.600 0.010 0.000 1.046 280 K CA 0.664 56.968 56.287 0.029 0.000 0.999 280 K CB 0.220 32.706 32.500 -0.024 0.000 0.941 280 K HN 0.409 nan 8.250 nan 0.000 0.474 281 D N 2.384 122.790 120.400 0.011 0.000 3.046 281 D HA -0.189 4.451 4.640 -0.001 0.000 0.210 281 D C 0.285 176.594 176.300 0.016 0.000 1.124 281 D CA 1.236 55.242 54.000 0.011 0.000 0.986 281 D CB -0.341 40.461 40.800 0.002 0.000 1.118 281 D HN 0.711 nan 8.370 nan 0.000 0.416 282 K N -0.032 120.380 120.400 0.021 0.000 1.995 282 K HA 0.069 4.389 4.320 -0.001 0.000 0.207 282 K C 1.187 177.812 176.600 0.042 0.000 1.041 282 K CA 0.583 56.879 56.287 0.014 0.000 0.942 282 K CB -0.102 32.387 32.500 -0.020 0.000 0.731 282 K HN 0.155 nan 8.250 nan 0.000 0.439 283 S N 1.154 116.919 115.700 0.107 0.000 2.501 283 S HA 0.298 4.768 4.470 -0.001 0.000 0.301 283 S C -2.087 172.601 174.600 0.146 0.000 1.096 283 S CA -1.789 56.511 58.200 0.168 0.000 1.063 283 S CB 1.557 64.972 63.200 0.359 0.000 1.042 283 S HN -0.082 nan 8.310 nan 0.000 0.494 284 P HA 0.078 nan 4.420 nan 0.000 0.235 284 P C 0.864 178.223 177.300 0.098 0.000 1.177 284 P CA 0.360 63.511 63.100 0.083 0.000 0.785 284 P CB 0.275 32.013 31.700 0.063 0.000 0.885 285 K N -0.507 119.977 120.400 0.140 0.000 1.980 285 K HA 0.041 4.361 4.320 -0.001 0.000 0.208 285 K C 0.741 177.451 176.600 0.183 0.000 1.043 285 K CA 0.886 57.257 56.287 0.141 0.000 0.938 285 K CB -0.594 31.999 32.500 0.154 0.000 0.724 285 K HN 0.182 nan 8.250 nan 0.000 0.438 286 F N 1.102 121.044 119.950 -0.013 0.000 2.551 286 F HA 0.275 4.802 4.527 -0.001 0.000 0.316 286 F C -1.260 174.529 175.800 -0.019 0.000 1.089 286 F CA -1.125 56.782 58.000 -0.154 0.000 0.915 286 F CB 1.680 40.299 39.000 -0.635 0.000 1.186 286 F HN -0.127 nan 8.300 nan 0.000 0.456 287 Q N 5.403 124.885 119.800 -0.531 0.000 2.339 287 Q HA 0.352 4.692 4.340 -0.001 0.000 0.268 287 Q C 0.203 175.647 176.000 -0.925 0.000 1.027 287 Q CA -0.421 55.118 55.803 -0.440 0.000 0.759 287 Q CB 2.178 30.778 28.738 -0.230 0.000 1.244 287 Q HN 0.780 nan 8.270 nan 0.000 0.464 288 L N 1.633 122.326 121.223 -0.883 0.000 2.313 288 L HA 0.169 4.509 4.340 -0.001 0.000 0.214 288 L C 0.185 176.528 176.870 -0.879 0.000 1.119 288 L CA 1.539 55.710 54.840 -1.115 0.000 0.809 288 L CB 0.220 41.651 42.059 -1.046 0.000 0.933 288 L HN 0.631 nan 8.230 nan 0.000 0.449 289 F N 0.117 119.844 119.950 -0.372 0.000 2.713 289 F HA 0.499 5.025 4.527 -0.001 0.000 0.294 289 F C 1.062 176.755 175.800 -0.179 0.000 1.152 289 F CA -0.280 57.574 58.000 -0.244 0.000 1.385 289 F CB -0.312 38.539 39.000 -0.248 0.000 0.981 289 F HN 0.042 nan 8.300 nan 0.000 0.514 290 G N -0.764 107.962 108.800 -0.124 0.000 2.571 290 G HA2 0.596 4.556 3.960 -0.001 0.000 0.304 290 G HA3 0.596 4.556 3.960 -0.001 0.000 0.304 290 G C -1.124 173.712 174.900 -0.107 0.000 1.314 290 G CA -0.637 44.405 45.100 -0.098 0.000 0.975 290 G HN 0.035 nan 8.290 nan 0.000 0.485 291 S N 1.151 116.825 115.700 -0.044 0.000 2.600 291 S HA 0.785 5.255 4.470 -0.001 0.000 0.300 291 S C -2.315 172.282 174.600 -0.004 0.000 1.087 291 S CA -1.016 57.173 58.200 -0.018 0.000 0.965 291 S CB 2.162 65.367 63.200 0.008 0.000 1.089 291 S HN 0.623 nan 8.310 nan 0.000 0.496 292 P HA 0.380 nan 4.420 nan 0.000 0.302 292 P C -0.433 176.879 177.300 0.019 0.000 1.307 292 P CA -0.621 62.489 63.100 0.017 0.000 0.754 292 P CB 0.223 31.939 31.700 0.027 0.000 1.298 293 S N -1.053 114.659 115.700 0.019 0.000 2.516 293 S HA 0.377 4.847 4.470 -0.001 0.000 0.282 293 S C 1.265 175.879 174.600 0.023 0.000 1.286 293 S CA 0.990 59.202 58.200 0.019 0.000 1.066 293 S CB -0.781 62.428 63.200 0.016 0.000 0.884 293 S HN 0.842 nan 8.310 nan 0.000 0.491 294 G N 3.533 112.348 108.800 0.025 0.000 2.284 294 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.247 294 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.247 294 G C -0.017 174.908 174.900 0.041 0.000 1.012 294 G CA -0.163 44.955 45.100 0.031 0.000 0.618 294 G HN 0.604 nan 8.290 nan 0.000 0.521 295 Q N 0.207 120.031 119.800 0.040 0.000 2.226 295 Q HA 0.774 5.113 4.340 -0.001 0.000 0.256 295 Q C -0.109 175.919 176.000 0.047 0.000 0.962 295 Q CA -0.208 55.625 55.803 0.049 0.000 0.887 295 Q CB 1.893 30.658 28.738 0.045 0.000 1.282 295 Q HN 0.327 nan 8.270 nan 0.000 0.449 296 K N 1.269 121.704 120.400 0.058 0.000 2.542 296 K HA 0.161 4.481 4.320 -0.001 0.000 0.259 296 K C -1.345 175.295 176.600 0.067 0.000 0.932 296 K CA -0.455 55.864 56.287 0.053 0.000 0.820 296 K CB 1.548 34.079 32.500 0.052 0.000 1.345 296 K HN 0.533 nan 8.250 nan 0.000 0.432 297 D N 1.247 121.687 120.400 0.067 0.000 2.699 297 D HA -0.203 4.436 4.640 -0.001 0.000 0.239 297 D C -0.292 176.060 176.300 0.086 0.000 1.136 297 D CA 0.620 54.677 54.000 0.096 0.000 0.668 297 D CB -0.839 40.040 40.800 0.131 0.000 1.060 297 D HN 0.133 nan 8.370 nan 0.000 0.429 298 L N 0.303 121.556 121.223 0.050 0.000 2.319 298 L HA 0.315 4.655 4.340 -0.001 0.000 0.280 298 L C 1.969 178.801 176.870 -0.063 0.000 1.099 298 L CA 0.022 54.872 54.840 0.016 0.000 0.828 298 L CB 0.303 42.369 42.059 0.012 0.000 1.150 298 L HN 0.336 nan 8.230 nan 0.000 0.442 299 L N 1.330 122.472 121.223 -0.135 0.000 3.153 299 L HA -0.361 3.978 4.340 -0.001 0.000 0.369 299 L C -0.187 176.284 176.870 -0.665 0.000 3.110 299 L CA 1.542 56.104 54.840 -0.464 0.000 2.423 299 L CB -1.255 40.337 42.059 -0.780 0.000 2.474 299 L HN 0.402 nan 8.230 nan 0.000 0.797 300 F N -0.738 119.272 119.950 0.100 0.000 2.631 300 F HA 0.578 5.105 4.527 -0.001 0.000 0.328 300 F C 0.501 176.416 175.800 0.191 0.000 1.067 300 F CA -0.955 57.168 58.000 0.205 0.000 0.969 300 F CB 0.667 39.772 39.000 0.175 0.000 1.332 300 F HN -0.232 nan 8.300 nan 0.000 0.490 301 K N 1.565 122.208 120.400 0.406 0.000 2.322 301 K HA 0.079 4.398 4.320 -0.001 0.000 0.283 301 K C -0.827 175.870 176.600 0.163 0.000 1.042 301 K CA -0.140 56.279 56.287 0.220 0.000 0.958 301 K CB 0.435 33.052 32.500 0.194 0.000 0.984 301 K HN 0.567 nan 8.250 nan 0.000 0.473 302 D N 1.454 121.894 120.400 0.067 0.000 2.424 302 D HA -0.057 4.583 4.640 -0.001 0.000 0.244 302 D C 0.431 176.708 176.300 -0.038 0.000 1.134 302 D CA 0.642 54.659 54.000 0.028 0.000 0.881 302 D CB 0.726 41.526 40.800 0.001 0.000 1.191 302 D HN 0.577 nan 8.370 nan 0.000 0.445 303 S N -0.433 115.243 115.700 -0.039 0.000 3.586 303 S HA -0.183 4.287 4.470 -0.001 0.000 0.309 303 S C -0.093 174.403 174.600 -0.173 0.000 1.195 303 S CA 0.509 58.651 58.200 -0.096 0.000 0.895 303 S CB -0.927 62.222 63.200 -0.086 0.000 0.983 303 S HN 0.731 nan 8.310 nan 0.000 0.563 304 A N 0.522 123.165 122.820 -0.296 0.000 2.295 304 A HA 0.782 5.101 4.320 -0.001 0.000 0.318 304 A C 1.200 178.159 177.584 -1.041 0.000 1.134 304 A CA -0.242 51.467 52.037 -0.548 0.000 0.827 304 A CB 0.549 19.182 19.000 -0.612 0.000 1.136 304 A HN 0.862 nan 8.150 nan 0.000 0.493 305 I N -1.291 118.751 120.570 -0.881 0.000 3.526 305 I HA 0.522 4.691 4.170 -0.001 0.000 0.294 305 I C 0.785 176.490 176.117 -0.686 0.000 1.229 305 I CA 0.496 61.392 61.300 -0.674 0.000 1.408 305 I CB 0.057 37.864 38.000 -0.321 0.000 1.127 305 I HN 0.682 nan 8.210 nan 0.000 0.439 306 G N 0.786 109.062 108.800 -0.873 0.000 2.474 306 G HA2 0.485 4.444 3.960 -0.001 0.000 0.234 306 G HA3 0.485 4.444 3.960 -0.001 0.000 0.234 306 G C -1.775 172.727 174.900 -0.663 0.000 1.204 306 G CA -0.596 44.199 45.100 -0.509 0.000 0.939 306 G HN 0.081 nan 8.290 nan 0.000 0.491 307 F N -0.093 119.900 119.950 0.071 0.000 2.626 307 F HA 0.765 5.292 4.527 -0.000 0.000 0.311 307 F C 0.197 176.154 175.800 0.261 0.000 1.088 307 F CA -0.740 57.357 58.000 0.162 0.000 0.949 307 F CB 2.689 41.845 39.000 0.260 0.000 1.322 307 F HN 0.545 nan 8.300 nan 0.000 0.461 308 S N 1.860 117.840 115.700 0.467 0.000 2.779 308 S HA 0.476 4.945 4.470 -0.001 0.000 0.293 308 S C -0.843 173.880 174.600 0.204 0.000 1.150 308 S CA -0.785 57.601 58.200 0.310 0.000 1.057 308 S CB 0.974 64.278 63.200 0.174 0.000 1.021 308 S HN 0.747 nan 8.310 nan 0.000 0.485 309 R N 2.749 123.197 120.500 -0.087 0.000 2.698 309 R HA 0.270 4.609 4.340 -0.001 0.000 0.266 309 R C -0.540 175.667 176.300 -0.155 0.000 1.026 309 R CA -0.047 55.843 56.100 -0.349 0.000 1.102 309 R CB 0.427 30.105 30.300 -1.037 0.000 0.978 309 R HN 0.612 nan 8.270 nan 0.000 0.436 310 V N 7.021 126.869 119.914 -0.111 0.000 2.461 310 V HA 0.180 4.299 4.120 -0.001 0.000 0.275 310 V C -1.788 174.263 176.094 -0.073 0.000 1.047 310 V CA -1.598 60.680 62.300 -0.037 0.000 0.955 310 V CB 1.063 32.871 31.823 -0.025 0.000 0.988 310 V HN 0.808 nan 8.190 nan 0.000 0.471 311 P HA 0.182 nan 4.420 nan 0.000 0.269 311 P C -2.599 174.684 177.300 -0.029 0.000 1.215 311 P CA -1.333 61.740 63.100 -0.045 0.000 0.780 311 P CB -0.462 31.228 31.700 -0.016 0.000 0.898 312 P HA -0.045 nan 4.420 nan 0.000 0.264 312 P C 0.209 177.508 177.300 -0.002 0.000 1.179 312 P CA 0.309 63.396 63.100 -0.021 0.000 0.763 312 P CB 0.050 31.736 31.700 -0.023 0.000 0.806 313 R N 1.628 122.129 120.500 0.002 0.000 2.828 313 R HA -0.173 4.167 4.340 -0.001 0.000 0.233 313 R C -0.179 176.137 176.300 0.028 0.000 0.821 313 R CA 0.639 56.747 56.100 0.013 0.000 0.563 313 R CB -1.890 28.417 30.300 0.011 0.000 1.117 313 R HN 0.522 nan 8.270 nan 0.000 0.508 314 I N 2.852 123.444 120.570 0.037 0.000 2.287 314 I HA 0.012 4.182 4.170 -0.001 0.000 0.290 314 I C 1.021 177.187 176.117 0.082 0.000 1.069 314 I CA -0.675 60.666 61.300 0.067 0.000 1.237 314 I CB 0.751 38.806 38.000 0.091 0.000 1.418 314 I HN 0.249 nan 8.210 nan 0.000 0.481 315 D N 4.073 124.524 120.400 0.086 0.000 2.346 315 D HA -0.043 4.596 4.640 -0.001 0.000 0.249 315 D C 1.361 177.744 176.300 0.138 0.000 1.308 315 D CA -0.284 53.770 54.000 0.091 0.000 0.987 315 D CB 0.473 41.322 40.800 0.081 0.000 1.114 315 D HN 0.443 nan 8.370 nan 0.000 0.529 316 S N -1.487 114.292 115.700 0.131 0.000 2.382 316 S HA -0.066 4.404 4.470 -0.001 0.000 0.228 316 S C 2.003 176.741 174.600 0.229 0.000 1.027 316 S CA 0.827 59.129 58.200 0.170 0.000 0.991 316 S CB -1.207 62.068 63.200 0.124 0.000 0.823 316 S HN 0.700 nan 8.310 nan 0.000 0.469 317 G N 0.306 109.242 108.800 0.226 0.000 2.920 317 G HA2 0.300 4.259 3.960 -0.001 0.000 0.208 317 G HA3 0.300 4.259 3.960 -0.001 0.000 0.208 317 G C 1.198 176.252 174.900 0.256 0.000 1.159 317 G CA 0.216 45.508 45.100 0.320 0.000 0.784 317 G HN 0.525 nan 8.290 nan 0.000 0.535 318 L N -1.589 119.753 121.223 0.199 0.000 2.609 318 L HA 0.279 4.619 4.340 -0.001 0.000 0.230 318 L C 2.138 179.106 176.870 0.164 0.000 1.087 318 L CA -0.140 54.787 54.840 0.145 0.000 0.874 318 L CB 0.037 42.163 42.059 0.112 0.000 1.114 318 L HN 0.190 nan 8.230 nan 0.000 0.488 319 Y N 1.121 121.479 120.300 0.098 0.000 2.153 319 Y HA -0.134 4.416 4.550 -0.001 0.000 0.289 319 Y C 2.119 178.081 175.900 0.104 0.000 1.127 319 Y CA 1.449 59.606 58.100 0.095 0.000 1.131 319 Y CB -0.205 38.317 38.460 0.104 0.000 0.995 319 Y HN -0.018 nan 8.280 nan 0.000 0.505 320 L N 0.104 121.366 121.223 0.065 0.000 2.191 320 L HA 0.037 4.376 4.340 -0.001 0.000 0.212 320 L C 1.272 178.147 176.870 0.008 0.000 1.103 320 L CA 0.890 55.735 54.840 0.008 0.000 0.769 320 L CB -1.325 40.827 42.059 0.154 0.000 0.908 320 L HN 0.492 nan 8.230 nan 0.000 0.438 321 G N -0.900 107.930 108.800 0.050 0.000 2.662 321 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.686 321 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.686 321 G C -0.555 174.362 174.900 0.028 0.000 1.271 321 G CA -0.589 44.518 45.100 0.012 0.000 0.816 321 G HN -0.005 nan 8.290 nan 0.000 0.608 322 S N -0.321 115.349 115.700 -0.050 0.000 2.586 322 S HA 0.732 5.202 4.470 -0.001 0.000 0.274 322 S C 0.993 175.513 174.600 -0.134 0.000 1.281 322 S CA 1.318 59.423 58.200 -0.159 0.000 1.035 322 S CB 1.267 64.383 63.200 -0.140 0.000 0.962 322 S HN 2.543 nan 8.310 nan 0.000 0.512 323 G N 2.238 110.907 108.800 -0.218 0.000 2.754 323 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.215 323 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.215 323 G C -0.789 174.116 174.900 0.008 0.000 1.121 323 G CA -0.202 44.838 45.100 -0.100 0.000 0.954 323 G HN 0.796 nan 8.290 nan 0.000 0.511 324 Y N -0.727 119.573 120.300 0.000 0.000 2.485 324 Y HA 0.891 5.441 4.550 -0.001 0.000 0.345 324 Y C 0.301 176.290 175.900 0.149 0.000 0.998 324 Y CA -3.274 54.853 58.100 0.045 0.000 1.059 324 Y CB 0.808 39.246 38.460 -0.037 0.000 1.234 324 Y HN 0.811 nan 8.280 nan 0.000 0.461 325 F N 0.000 120.037 119.950 0.145 0.000 2.286 325 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 325 F CA 0.000 58.032 58.000 0.054 0.000 1.383 325 F CB 0.000 39.029 39.000 0.049 0.000 1.145 325 F HN 0.000 nan 8.300 nan 0.000 0.574