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 1vfe_1_A DATA FIRST_RESID 5 DATA SEQUENCE SVQWcAVSQP EATKcFQWQR NMRRVRGPPV ScIKRDSPIQ cIQAIAENRA DATA SEQUENCE DAVTLDGGFI YEAGLAPYKL RPVAAEVYGT ERQPRTHYYA VAVVKKGGSF DATA SEQUENCE QLNELQGLKS cHTGLRSTAG 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 0.000 174.586 174.600 -0.023 0.000 1.055 5 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 5 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 6 V N 5.509 125.410 119.914 -0.022 0.000 2.521 6 V HA 0.262 4.382 4.120 -0.000 0.000 0.286 6 V C 0.426 176.528 176.094 0.014 0.000 1.034 6 V CA 0.155 62.461 62.300 0.011 0.000 1.045 6 V CB 0.611 32.474 31.823 0.067 0.000 0.974 6 V HN 0.846 nan 8.190 nan 0.000 0.480 7 Q N 4.958 124.767 119.800 0.014 0.000 2.340 7 Q HA 0.288 4.628 4.340 -0.000 0.000 0.259 7 Q C -0.604 175.427 176.000 0.051 0.000 0.964 7 Q CA -0.278 55.537 55.803 0.020 0.000 0.900 7 Q CB 1.735 30.466 28.738 -0.011 0.000 1.228 7 Q HN 0.787 nan 8.270 nan 0.000 0.449 8 W N 2.793 124.048 121.300 -0.075 0.000 2.313 8 W HA 0.322 4.982 4.660 -0.000 0.000 0.328 8 W C -0.641 175.854 176.519 -0.040 0.000 1.197 8 W CA -0.919 56.419 57.345 -0.012 0.000 1.235 8 W CB 1.636 31.145 29.460 0.082 0.000 1.158 8 W HN 0.565 nan 8.180 nan 0.000 0.578 9 c N 5.293 123.822 118.600 -0.118 0.000 2.255 9 c HA 0.692 5.262 4.570 -0.000 0.000 0.326 9 c C 0.371 174.505 174.090 0.073 0.000 1.258 9 c CA -0.346 55.953 56.329 -0.049 0.000 1.676 9 c CB -0.987 41.435 42.510 -0.147 0.000 2.314 9 c HN 0.548 nan 8.230 nan 0.000 0.509 10 A N 5.015 127.877 122.820 0.070 0.000 2.301 10 A HA 0.518 4.838 4.320 -0.000 0.000 0.298 10 A C 0.682 178.274 177.584 0.014 0.000 1.185 10 A CA -0.269 51.806 52.037 0.064 0.000 0.830 10 A CB 0.887 19.901 19.000 0.023 0.000 1.112 10 A HN 0.874 nan 8.150 nan 0.000 0.508 11 V N 2.002 121.920 119.914 0.008 0.000 2.878 11 V HA 0.032 4.152 4.120 -0.000 0.000 0.250 11 V C 1.208 177.287 176.094 -0.024 0.000 1.075 11 V CA 2.038 64.328 62.300 -0.017 0.000 1.096 11 V CB -0.073 31.735 31.823 -0.024 0.000 0.724 11 V HN 1.064 nan 8.190 nan 0.000 0.467 12 S N -2.304 113.388 115.700 -0.014 0.000 2.697 12 S HA 0.377 4.847 4.470 -0.000 0.000 0.289 12 S C 0.315 174.917 174.600 0.003 0.000 1.149 12 S CA -0.351 57.837 58.200 -0.020 0.000 0.850 12 S CB 1.783 64.961 63.200 -0.036 0.000 1.151 12 S HN -0.046 nan 8.310 nan 0.000 0.491 13 Q N 0.782 120.586 119.800 0.006 0.000 2.226 13 Q HA 0.141 4.481 4.340 -0.000 0.000 0.204 13 Q C -1.119 174.907 176.000 0.042 0.000 0.975 13 Q CA 1.813 57.634 55.803 0.031 0.000 0.866 13 Q CB -1.276 27.478 28.738 0.027 0.000 0.915 13 Q HN 0.642 nan 8.270 nan 0.000 0.440 14 P HA -0.013 nan 4.420 nan 0.000 0.235 14 P C 0.425 177.749 177.300 0.040 0.000 1.177 14 P CA 0.851 63.974 63.100 0.037 0.000 0.785 14 P CB 0.245 31.960 31.700 0.025 0.000 0.885 15 E N 0.079 120.296 120.200 0.029 0.000 2.076 15 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 15 E C 2.035 178.647 176.600 0.020 0.000 0.979 15 E CA 0.858 57.270 56.400 0.021 0.000 0.807 15 E CB -0.287 29.422 29.700 0.015 0.000 0.761 15 E HN 0.094 nan 8.360 nan 0.000 0.454 16 A N 0.877 123.708 122.820 0.018 0.000 1.933 16 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 16 A C 2.317 179.941 177.584 0.067 0.000 1.175 16 A CA 1.716 53.737 52.037 -0.027 0.000 0.628 16 A CB -0.694 18.327 19.000 0.034 0.000 0.814 16 A HN 0.157 nan 8.150 nan 0.000 0.444 17 T N -0.630 114.013 114.554 0.148 0.000 2.867 17 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 17 T C 1.926 176.727 174.700 0.168 0.000 1.057 17 T CA 1.549 63.769 62.100 0.200 0.000 1.136 17 T CB -0.084 68.862 68.868 0.130 0.000 0.874 17 T HN 0.608 nan 8.240 nan 0.000 0.466 18 K N 0.197 120.670 120.400 0.122 0.000 2.167 18 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 18 K C 2.588 179.290 176.600 0.169 0.000 1.052 18 K CA 0.758 57.139 56.287 0.156 0.000 0.956 18 K CB -0.408 32.156 32.500 0.106 0.000 0.735 18 K HN 0.315 nan 8.250 nan 0.000 0.451 19 c N 0.514 119.165 118.600 0.086 0.000 2.446 19 c HA -0.043 4.527 4.570 -0.000 0.000 0.277 19 c C 2.264 176.336 174.090 -0.031 0.000 1.275 19 c CA 0.468 56.833 56.329 0.060 0.000 1.727 19 c CB -1.129 41.308 42.510 -0.121 0.000 2.010 19 c HN 0.515 nan 8.230 nan 0.000 0.486 20 F N 0.564 120.539 119.950 0.042 0.000 2.325 20 F HA -0.015 4.511 4.527 -0.000 0.000 0.299 20 F C 2.684 178.436 175.800 -0.081 0.000 1.090 20 F CA 1.134 59.121 58.000 -0.022 0.000 1.392 20 F CB -0.690 38.302 39.000 -0.012 0.000 1.053 20 F HN 0.288 nan 8.300 nan 0.000 0.521 21 Q N -1.301 118.553 119.800 0.089 0.000 2.123 21 Q HA -0.208 4.132 4.340 -0.000 0.000 0.199 21 Q C 2.155 177.855 176.000 -0.500 0.000 0.966 21 Q CA 1.149 56.884 55.803 -0.113 0.000 0.845 21 Q CB -0.663 28.079 28.738 0.007 0.000 0.907 21 Q HN 0.534 nan 8.270 nan 0.000 0.439 22 W N 2.176 123.031 121.300 -0.740 0.000 2.379 22 W HA -0.184 4.476 4.660 0.000 0.000 0.307 22 W C 2.160 178.354 176.519 -0.542 0.000 1.200 22 W CA 1.749 58.510 57.345 -0.974 0.000 1.297 22 W CB -0.585 28.635 29.460 -0.401 0.000 1.140 22 W HN 0.235 nan 8.180 nan 0.000 0.507 23 Q N 0.729 120.395 119.800 -0.223 0.000 2.084 23 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 23 Q C 2.267 178.170 176.000 -0.161 0.000 0.978 23 Q CA 2.697 58.362 55.803 -0.230 0.000 0.844 23 Q CB -0.391 28.293 28.738 -0.089 0.000 0.898 23 Q HN 0.446 nan 8.270 nan 0.000 0.426 24 R N -0.650 119.770 120.500 -0.134 0.000 2.193 24 R HA 0.048 4.388 4.340 -0.000 0.000 0.213 24 R C 1.609 177.829 176.300 -0.134 0.000 1.055 24 R CA 1.290 57.327 56.100 -0.106 0.000 0.995 24 R CB -0.152 30.105 30.300 -0.072 0.000 0.893 24 R HN 0.196 nan 8.270 nan 0.000 0.459 25 N N -0.057 118.491 118.700 -0.254 0.000 2.416 25 N HA 0.032 4.772 4.740 -0.000 0.000 0.177 25 N C 1.209 176.707 175.510 -0.020 0.000 1.036 25 N CA 0.730 53.634 53.050 -0.243 0.000 0.901 25 N CB 0.187 38.240 38.487 -0.723 0.000 0.976 25 N HN 0.266 nan 8.380 nan 0.000 0.444 26 M N 0.200 119.762 119.600 -0.063 0.000 2.288 26 M HA -0.011 4.469 4.480 -0.000 0.000 0.266 26 M C 2.069 178.375 176.300 0.010 0.000 1.072 26 M CA 0.791 56.111 55.300 0.033 0.000 1.132 26 M CB -0.596 31.934 32.600 -0.117 0.000 1.386 26 M HN 0.093 nan 8.290 nan 0.000 0.432 27 R N 0.139 120.620 120.500 -0.031 0.000 2.119 27 R HA -0.026 4.314 4.340 -0.000 0.000 0.222 27 R C 2.104 178.405 176.300 0.002 0.000 1.088 27 R CA 1.047 57.133 56.100 -0.023 0.000 0.984 27 R CB -0.064 30.214 30.300 -0.037 0.000 0.884 27 R HN 0.178 nan 8.270 nan 0.000 0.447 28 R N -0.436 120.074 120.500 0.017 0.000 2.189 28 R HA -0.026 4.314 4.340 -0.000 0.000 0.223 28 R C 1.121 177.457 176.300 0.059 0.000 1.092 28 R CA 1.128 57.250 56.100 0.037 0.000 0.989 28 R CB 0.263 30.593 30.300 0.051 0.000 0.876 28 R HN 0.163 nan 8.270 nan 0.000 0.457 29 V N 0.256 120.216 119.914 0.077 0.000 3.252 29 V HA 0.139 4.259 4.120 -0.000 0.000 0.320 29 V C -0.548 175.562 176.094 0.028 0.000 1.459 29 V CA -0.280 62.057 62.300 0.061 0.000 1.095 29 V CB -0.276 31.603 31.823 0.094 0.000 0.997 29 V HN 0.330 nan 8.190 nan 0.000 0.469 30 R N 0.073 120.586 120.500 0.022 0.000 3.332 30 R HA -0.147 4.193 4.340 -0.000 0.000 0.263 30 R C 0.703 177.002 176.300 -0.000 0.000 1.053 30 R CA 0.567 56.669 56.100 0.005 0.000 0.705 30 R CB -2.181 28.118 30.300 -0.001 0.000 1.166 30 R HN 0.641 nan 8.270 nan 0.000 0.427 31 G N 0.902 109.708 108.800 0.009 0.000 2.537 31 G HA2 0.617 4.577 3.960 -0.000 0.000 0.297 31 G HA3 0.617 4.577 3.960 -0.000 0.000 0.297 31 G C -2.165 172.720 174.900 -0.025 0.000 1.310 31 G CA -1.059 44.041 45.100 -0.000 0.000 1.027 31 G HN 0.010 nan 8.290 nan 0.000 0.505 32 P HA 0.267 nan 4.420 nan 0.000 0.275 32 P C -2.475 174.762 177.300 -0.104 0.000 1.227 32 P CA -1.157 61.908 63.100 -0.058 0.000 0.781 32 P CB 0.880 32.547 31.700 -0.054 0.000 0.906 33 P HA 0.109 nan 4.420 nan 0.000 0.275 33 P C -0.785 176.394 177.300 -0.202 0.000 1.228 33 P CA -0.004 63.013 63.100 -0.139 0.000 0.786 33 P CB 0.961 32.609 31.700 -0.086 0.000 0.927 34 V N 2.069 121.807 119.914 -0.293 0.000 2.638 34 V HA 0.485 4.604 4.120 -0.000 0.000 0.306 34 V C -0.116 175.833 176.094 -0.241 0.000 1.052 34 V CA -0.305 61.777 62.300 -0.363 0.000 0.885 34 V CB 1.944 33.266 31.823 -0.834 0.000 0.999 34 V HN 0.877 nan 8.190 nan 0.000 0.424 35 S N 5.980 121.598 115.700 -0.138 0.000 2.767 35 S HA 0.801 5.271 4.470 -0.000 0.000 0.300 35 S C -0.516 174.025 174.600 -0.098 0.000 1.123 35 S CA -0.658 57.495 58.200 -0.078 0.000 0.992 35 S CB 1.836 65.021 63.200 -0.025 0.000 1.138 35 S HN 0.940 nan 8.310 nan 0.000 0.550 36 c N 1.098 119.618 118.600 -0.133 0.000 2.609 36 c HA 0.735 5.305 4.570 -0.000 0.000 0.313 36 c C -0.987 173.031 174.090 -0.120 0.000 1.175 36 c CA -0.705 55.494 56.329 -0.217 0.000 1.434 36 c CB 0.614 42.705 42.510 -0.698 0.000 2.005 36 c HN 0.779 nan 8.230 nan 0.000 0.471 37 I N 2.668 123.202 120.570 -0.060 0.000 2.569 37 I HA 0.513 4.683 4.170 -0.000 0.000 0.296 37 I C -0.017 176.087 176.117 -0.023 0.000 1.028 37 I CA -0.879 60.408 61.300 -0.023 0.000 1.082 37 I CB 1.665 39.655 38.000 -0.017 0.000 1.264 37 I HN 0.578 nan 8.210 nan 0.000 0.429 38 K N 5.572 125.971 120.400 -0.002 0.000 2.182 38 K HA 0.615 4.935 4.320 -0.000 0.000 0.262 38 K C -0.664 175.934 176.600 -0.004 0.000 0.957 38 K CA -0.673 55.615 56.287 0.002 0.000 0.842 38 K CB 1.413 33.930 32.500 0.029 0.000 1.099 38 K HN 0.456 nan 8.250 nan 0.000 0.438 39 R N 1.401 121.894 120.500 -0.013 0.000 2.869 39 R HA 0.240 4.580 4.340 -0.000 0.000 0.263 39 R C -0.256 176.030 176.300 -0.023 0.000 1.066 39 R CA -0.638 55.449 56.100 -0.021 0.000 0.960 39 R CB 1.001 31.279 30.300 -0.036 0.000 1.221 39 R HN 0.671 nan 8.270 nan 0.000 0.474 40 D N -0.120 120.265 120.400 -0.025 0.000 2.360 40 D HA 0.067 4.707 4.640 -0.000 0.000 0.210 40 D C 0.164 176.449 176.300 -0.025 0.000 1.047 40 D CA 0.660 54.644 54.000 -0.026 0.000 0.854 40 D CB 0.701 41.488 40.800 -0.021 0.000 0.936 40 D HN 0.462 nan 8.370 nan 0.000 0.514 41 S N -1.121 114.563 115.700 -0.027 0.000 2.656 41 S HA 0.420 4.890 4.470 -0.000 0.000 0.273 41 S C -2.579 171.977 174.600 -0.074 0.000 1.168 41 S CA -0.988 57.206 58.200 -0.010 0.000 0.817 41 S CB 2.331 65.528 63.200 -0.004 0.000 1.146 41 S HN -0.362 nan 8.310 nan 0.000 0.475 42 P HA 0.164 nan 4.420 nan 0.000 0.222 42 P C 1.282 178.451 177.300 -0.217 0.000 1.153 42 P CA 0.284 63.214 63.100 -0.283 0.000 0.798 42 P CB -0.018 31.242 31.700 -0.733 0.000 0.796 43 I N -0.740 119.738 120.570 -0.153 0.000 2.617 43 I HA -0.121 4.049 4.170 -0.000 0.000 0.256 43 I C 2.084 178.112 176.117 -0.149 0.000 1.167 43 I CA 1.480 62.716 61.300 -0.106 0.000 1.469 43 I CB -0.481 37.507 38.000 -0.021 0.000 1.098 43 I HN -0.118 nan 8.210 nan 0.000 0.436 44 Q N -1.452 118.282 119.800 -0.109 0.000 2.311 44 Q HA -0.136 4.204 4.340 -0.000 0.000 0.203 44 Q C 2.332 178.268 176.000 -0.107 0.000 0.954 44 Q CA 1.212 56.960 55.803 -0.092 0.000 0.885 44 Q CB 0.026 28.730 28.738 -0.057 0.000 0.963 44 Q HN 0.529 nan 8.270 nan 0.000 0.471 45 c N -0.479 118.048 118.600 -0.122 0.000 2.485 45 c HA 0.062 4.632 4.570 -0.000 0.000 0.278 45 c C 2.323 176.319 174.090 -0.156 0.000 1.356 45 c CA 0.076 56.329 56.329 -0.127 0.000 1.747 45 c CB -0.445 41.989 42.510 -0.127 0.000 2.001 45 c HN 0.510 nan 8.230 nan 0.000 0.501 46 I N 0.561 121.014 120.570 -0.196 0.000 2.252 46 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 46 I C 2.571 178.493 176.117 -0.325 0.000 1.102 46 I CA 1.569 62.717 61.300 -0.253 0.000 1.385 46 I CB -0.343 37.464 38.000 -0.322 0.000 1.064 46 I HN 0.413 nan 8.210 nan 0.000 0.414 47 Q N 0.169 119.754 119.800 -0.358 0.000 2.119 47 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 47 Q C 2.355 178.316 176.000 -0.064 0.000 0.972 47 Q CA 1.601 57.266 55.803 -0.230 0.000 0.847 47 Q CB -0.219 28.432 28.738 -0.145 0.000 0.903 47 Q HN 0.573 nan 8.270 nan 0.000 0.433 48 A N 0.406 123.178 122.820 -0.080 0.000 1.968 48 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 48 A C 1.954 179.511 177.584 -0.046 0.000 1.169 48 A CA 0.862 52.870 52.037 -0.049 0.000 0.638 48 A CB -0.379 18.586 19.000 -0.057 0.000 0.812 48 A HN 0.297 nan 8.150 nan 0.000 0.446 49 I N -0.446 120.082 120.570 -0.071 0.000 2.353 49 I HA -0.198 3.971 4.170 -0.000 0.000 0.248 49 I C 2.710 178.817 176.117 -0.018 0.000 1.119 49 I CA 1.025 62.285 61.300 -0.066 0.000 1.417 49 I CB -0.067 37.871 38.000 -0.104 0.000 1.078 49 I HN 0.332 nan 8.210 nan 0.000 0.421 50 A N -0.336 122.498 122.820 0.022 0.000 2.123 50 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 50 A C 1.914 179.541 177.584 0.070 0.000 1.152 50 A CA 0.812 52.900 52.037 0.086 0.000 0.728 50 A CB -0.304 18.841 19.000 0.242 0.000 0.814 50 A HN 0.384 nan 8.150 nan 0.000 0.464 51 E N -0.138 120.092 120.200 0.049 0.000 2.474 51 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 51 E C -0.427 176.183 176.600 0.016 0.000 1.039 51 E CA -0.367 56.056 56.400 0.038 0.000 0.881 51 E CB 0.032 29.753 29.700 0.036 0.000 0.970 51 E HN 0.474 nan 8.360 nan 0.000 0.486 52 N N 1.022 119.726 118.700 0.007 0.000 2.780 52 N HA -0.191 4.549 4.740 -0.000 0.000 0.247 52 N C 0.024 175.529 175.510 -0.007 0.000 1.076 52 N CA 0.517 53.566 53.050 -0.002 0.000 0.688 52 N CB -0.527 37.961 38.487 0.001 0.000 0.957 52 N HN 0.314 nan 8.380 nan 0.000 0.551 53 R N -1.031 119.460 120.500 -0.015 0.000 2.487 53 R HA 0.426 4.766 4.340 -0.000 0.000 0.272 53 R C 0.360 176.643 176.300 -0.028 0.000 0.928 53 R CA 0.511 56.602 56.100 -0.016 0.000 1.077 53 R CB 1.138 31.431 30.300 -0.012 0.000 1.265 53 R HN 0.218 nan 8.270 nan 0.000 0.537 54 A N 0.378 123.171 122.820 -0.045 0.000 2.606 54 A HA 0.438 4.758 4.320 -0.000 0.000 0.293 54 A C -1.081 176.450 177.584 -0.088 0.000 1.082 54 A CA -0.745 51.249 52.037 -0.070 0.000 0.685 54 A CB 1.525 20.467 19.000 -0.095 0.000 1.284 54 A HN -0.012 nan 8.150 nan 0.000 0.408 55 D N -0.319 120.010 120.400 -0.119 0.000 2.473 55 D HA 0.425 5.065 4.640 -0.000 0.000 0.230 55 D C 0.477 176.640 176.300 -0.227 0.000 1.097 55 D CA 1.253 55.179 54.000 -0.124 0.000 0.861 55 D CB 1.162 41.921 40.800 -0.068 0.000 1.114 55 D HN 0.845 nan 8.370 nan 0.000 0.500 56 A N 0.478 123.047 122.820 -0.418 0.000 2.572 56 A HA 0.677 4.997 4.320 -0.000 0.000 0.295 56 A C -1.522 175.403 177.584 -1.097 0.000 1.072 56 A CA -0.665 50.919 52.037 -0.755 0.000 0.691 56 A CB 2.530 20.916 19.000 -1.023 0.000 1.291 56 A HN -0.055 nan 8.150 nan 0.000 0.404 57 V N 0.536 119.938 119.914 -0.853 0.000 3.036 57 V HA 0.557 4.677 4.120 -0.000 0.000 0.288 57 V C -0.852 175.147 176.094 -0.158 0.000 1.407 57 V CA -0.275 61.689 62.300 -0.559 0.000 0.983 57 V CB 2.519 34.152 31.823 -0.317 0.000 1.128 57 V HN 1.132 nan 8.190 nan 0.000 0.439 58 T N 7.393 122.001 114.554 0.090 0.000 2.749 58 T HA 0.657 5.007 4.350 -0.000 0.000 0.295 58 T C -0.320 174.449 174.700 0.114 0.000 0.936 58 T CA -0.071 62.167 62.100 0.231 0.000 1.060 58 T CB 0.465 69.558 68.868 0.376 0.000 0.904 58 T HN 0.476 nan 8.240 nan 0.000 0.500 59 L N 2.292 123.579 121.223 0.108 0.000 2.323 59 L HA 0.572 4.912 4.340 -0.000 0.000 0.265 59 L C 0.091 176.971 176.870 0.017 0.000 1.012 59 L CA -1.254 53.619 54.840 0.055 0.000 0.820 59 L CB 1.973 44.090 42.059 0.096 0.000 1.334 59 L HN 0.545 nan 8.230 nan 0.000 0.427 60 D N 0.200 120.570 120.400 -0.051 0.000 2.312 60 D HA 0.243 4.883 4.640 -0.000 0.000 0.248 60 D C 1.252 177.689 176.300 0.229 0.000 1.086 60 D CA 0.215 54.137 54.000 -0.131 0.000 0.948 60 D CB 1.907 42.680 40.800 -0.046 0.000 1.162 60 D HN 0.586 nan 8.370 nan 0.000 0.446 61 G N 1.565 110.562 108.800 0.329 0.000 2.503 61 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.221 61 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.221 61 G C 1.330 176.363 174.900 0.222 0.000 1.131 61 G CA 0.898 46.179 45.100 0.302 0.000 0.756 61 G HN 0.612 nan 8.290 nan 0.000 0.572 62 G N -0.330 108.562 108.800 0.153 0.000 2.448 62 G HA2 0.019 3.979 3.960 -0.000 0.000 0.218 62 G HA3 0.019 3.979 3.960 -0.000 0.000 0.218 62 G C 1.405 176.245 174.900 -0.099 0.000 1.135 62 G CA 0.403 45.487 45.100 -0.027 0.000 0.784 62 G HN 0.401 nan 8.290 nan 0.000 0.543 63 F N -0.135 119.889 119.950 0.123 0.000 2.754 63 F HA 0.389 4.916 4.527 -0.000 0.000 0.297 63 F C 2.216 178.071 175.800 0.091 0.000 1.122 63 F CA -0.269 57.783 58.000 0.087 0.000 1.400 63 F CB 0.205 39.230 39.000 0.042 0.000 1.117 63 F HN 0.030 nan 8.300 nan 0.000 0.587 64 I N -1.047 119.689 120.570 0.276 0.000 2.353 64 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 64 I C 2.368 178.610 176.117 0.208 0.000 1.119 64 I CA 1.118 62.540 61.300 0.204 0.000 1.417 64 I CB -0.324 37.806 38.000 0.217 0.000 1.078 64 I HN 0.130 nan 8.210 nan 0.000 0.421 65 Y N 1.905 122.288 120.300 0.137 0.000 2.145 65 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 65 Y C 2.401 178.380 175.900 0.131 0.000 1.145 65 Y CA 1.695 59.889 58.100 0.157 0.000 1.148 65 Y CB -0.226 38.327 38.460 0.155 0.000 0.981 65 Y HN 0.146 nan 8.280 nan 0.000 0.507 66 E N -0.296 119.887 120.200 -0.028 0.000 2.274 66 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 66 E C 2.177 178.776 176.600 -0.003 0.000 0.996 66 E CA 0.757 57.097 56.400 -0.101 0.000 0.840 66 E CB -0.176 29.523 29.700 -0.003 0.000 0.772 66 E HN 0.568 nan 8.360 nan 0.000 0.491 67 A N 0.843 123.690 122.820 0.045 0.000 2.067 67 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 67 A C 2.230 179.861 177.584 0.078 0.000 1.156 67 A CA 1.124 53.196 52.037 0.059 0.000 0.683 67 A CB -0.267 18.758 19.000 0.042 0.000 0.808 67 A HN 0.270 nan 8.150 nan 0.000 0.455 68 G N -0.652 108.163 108.800 0.025 0.000 2.985 68 G HA2 0.364 4.324 3.960 -0.000 0.000 0.209 68 G HA3 0.364 4.324 3.960 -0.000 0.000 0.209 68 G C 0.533 175.429 174.900 -0.007 0.000 1.165 68 G CA -0.103 45.010 45.100 0.022 0.000 0.776 68 G HN 0.393 nan 8.290 nan 0.000 0.541 69 L N 0.025 121.226 121.223 -0.037 0.000 2.400 69 L HA 0.701 5.041 4.340 -0.000 0.000 0.264 69 L C 0.802 177.658 176.870 -0.022 0.000 1.061 69 L CA -1.244 53.566 54.840 -0.051 0.000 0.799 69 L CB 1.084 43.079 42.059 -0.107 0.000 1.240 69 L HN -0.016 nan 8.230 nan 0.000 0.461 70 A N 1.144 123.918 122.820 -0.076 0.000 2.407 70 A HA 0.400 4.720 4.320 -0.000 0.000 0.248 70 A C -1.644 175.742 177.584 -0.330 0.000 1.082 70 A CA -0.818 51.120 52.037 -0.164 0.000 0.785 70 A CB -0.338 18.593 19.000 -0.114 0.000 1.020 70 A HN 0.680 nan 8.150 nan 0.000 0.489 71 P HA 0.117 nan 4.420 nan 0.000 0.261 71 P C -0.062 176.966 177.300 -0.455 0.000 1.352 71 P CA 0.377 63.189 63.100 -0.479 0.000 0.891 71 P CB 0.015 31.445 31.700 -0.450 0.000 1.383 72 Y N 0.898 121.188 120.300 -0.017 0.000 2.153 72 Y HA 0.065 4.615 4.550 -0.000 0.000 0.289 72 Y C 1.470 177.359 175.900 -0.018 0.000 1.119 72 Y CA 0.364 58.454 58.100 -0.018 0.000 1.116 72 Y CB -0.734 37.715 38.460 -0.017 0.000 1.004 72 Y HN -0.186 nan 8.280 nan 0.000 0.501 73 K N 0.585 121.053 120.400 0.113 0.000 3.148 73 K HA -0.177 4.143 4.320 -0.000 0.000 0.267 73 K C -0.694 175.939 176.600 0.056 0.000 0.996 73 K CA 0.354 56.675 56.287 0.057 0.000 0.737 73 K CB -1.939 30.574 32.500 0.022 0.000 1.308 73 K HN 0.346 nan 8.250 nan 0.000 0.470 74 L N 0.023 121.286 121.223 0.067 0.000 2.456 74 L HA 0.413 4.753 4.340 -0.000 0.000 0.257 74 L C 0.974 177.854 176.870 0.017 0.000 1.162 74 L CA -0.405 54.453 54.840 0.031 0.000 0.808 74 L CB 0.995 43.064 42.059 0.016 0.000 1.136 74 L HN 0.216 nan 8.230 nan 0.000 0.466 75 R N 1.938 122.435 120.500 -0.005 0.000 2.740 75 R HA 0.488 4.828 4.340 -0.000 0.000 0.273 75 R C -2.848 173.418 176.300 -0.055 0.000 0.998 75 R CA -1.678 54.413 56.100 -0.015 0.000 0.900 75 R CB 2.726 33.024 30.300 -0.004 0.000 1.223 75 R HN 0.208 nan 8.270 nan 0.000 0.466 76 P HA 0.056 nan 4.420 nan 0.000 0.282 76 P C 0.398 177.627 177.300 -0.118 0.000 1.274 76 P CA -0.210 62.763 63.100 -0.211 0.000 0.770 76 P CB 1.397 32.765 31.700 -0.553 0.000 0.867 77 V N 1.059 120.939 119.914 -0.058 0.000 3.570 77 V HA 0.649 4.769 4.120 -0.000 0.000 0.257 77 V C 0.492 176.603 176.094 0.029 0.000 1.272 77 V CA 0.434 62.728 62.300 -0.010 0.000 1.079 77 V CB -0.235 31.606 31.823 0.030 0.000 0.829 77 V HN 0.464 nan 8.190 nan 0.000 0.454 78 A N 0.486 123.367 122.820 0.102 0.000 2.466 78 A HA 0.889 5.208 4.320 -0.000 0.000 0.284 78 A C -0.291 177.477 177.584 0.306 0.000 1.049 78 A CA 0.100 52.282 52.037 0.240 0.000 0.760 78 A CB 0.968 20.231 19.000 0.439 0.000 1.274 78 A HN 1.282 nan 8.150 nan 0.000 0.412 79 A N 1.984 124.975 122.820 0.285 0.000 2.340 79 A HA 0.627 4.947 4.320 -0.000 0.000 0.268 79 A C 0.216 177.975 177.584 0.291 0.000 1.100 79 A CA -0.261 51.953 52.037 0.296 0.000 0.803 79 A CB 0.219 19.398 19.000 0.297 0.000 1.043 79 A HN 0.800 nan 8.150 nan 0.000 0.488 80 E N 0.335 120.630 120.200 0.159 0.000 2.354 80 E HA 0.392 4.742 4.350 -0.000 0.000 0.269 80 E C -1.017 175.237 176.600 -0.577 0.000 1.036 80 E CA -0.209 56.083 56.400 -0.180 0.000 0.876 80 E CB 1.217 30.828 29.700 -0.148 0.000 1.009 80 E HN 0.368 nan 8.360 nan 0.000 0.416 81 V N 4.734 124.247 119.914 -0.668 0.000 2.417 81 V HA 0.250 4.370 4.120 -0.000 0.000 0.291 81 V C -0.816 174.869 176.094 -0.681 0.000 1.024 81 V CA -0.493 61.449 62.300 -0.597 0.000 0.861 81 V CB 0.215 31.849 31.823 -0.314 0.000 0.985 81 V HN 0.545 nan 8.190 nan 0.000 0.436 82 Y N 2.119 122.276 120.300 -0.239 0.000 2.782 82 Y HA 0.894 5.444 4.550 0.000 0.000 0.329 82 Y C 1.049 176.819 175.900 -0.217 0.000 1.192 82 Y CA -0.294 57.646 58.100 -0.267 0.000 1.216 82 Y CB 0.355 38.655 38.460 -0.267 0.000 1.447 82 Y HN 0.904 nan 8.280 nan 0.000 0.616 83 G N -0.255 108.552 108.800 0.011 0.000 2.681 83 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.220 83 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.220 83 G C -0.227 174.635 174.900 -0.063 0.000 1.353 83 G CA -0.386 44.691 45.100 -0.038 0.000 0.872 83 G HN 0.907 nan 8.290 nan 0.000 0.557 84 T N -1.379 113.144 114.554 -0.052 0.000 2.881 84 T HA 0.545 4.895 4.350 -0.000 0.000 0.278 84 T C 1.761 176.430 174.700 -0.052 0.000 0.982 84 T CA 1.032 63.099 62.100 -0.055 0.000 0.989 84 T CB 1.304 70.145 68.868 -0.045 0.000 1.058 84 T HN 1.204 nan 8.240 nan 0.000 0.529 85 E N 0.948 121.119 120.200 -0.048 0.000 2.274 85 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 85 E C 1.858 178.442 176.600 -0.026 0.000 0.996 85 E CA 0.581 56.957 56.400 -0.040 0.000 0.840 85 E CB -0.008 29.671 29.700 -0.035 0.000 0.772 85 E HN 0.562 nan 8.360 nan 0.000 0.491 86 R N 0.110 120.596 120.500 -0.023 0.000 2.246 86 R HA 0.153 4.493 4.340 -0.000 0.000 0.199 86 R C 0.296 176.590 176.300 -0.011 0.000 0.984 86 R CA 0.702 56.794 56.100 -0.015 0.000 1.015 86 R CB 0.478 30.770 30.300 -0.014 0.000 0.930 86 R HN 0.216 nan 8.270 nan 0.000 0.475 87 Q N 0.563 120.354 119.800 -0.014 0.000 3.429 87 Q HA 0.276 4.616 4.340 -0.000 0.000 0.237 87 Q C -2.576 173.416 176.000 -0.014 0.000 0.932 87 Q CA -1.760 54.039 55.803 -0.005 0.000 0.731 87 Q CB 2.234 30.974 28.738 0.003 0.000 1.383 87 Q HN 0.005 nan 8.270 nan 0.000 0.446 88 P HA 0.341 nan 4.420 nan 0.000 0.282 88 P C -0.907 176.362 177.300 -0.052 0.000 1.259 88 P CA -0.528 62.544 63.100 -0.047 0.000 0.826 88 P CB 1.160 32.831 31.700 -0.049 0.000 1.064 89 R N -1.503 118.930 120.500 -0.111 0.000 2.626 89 R HA 0.557 4.897 4.340 -0.000 0.000 0.274 89 R C -0.344 175.838 176.300 -0.196 0.000 1.031 89 R CA -0.793 55.197 56.100 -0.183 0.000 0.898 89 R CB 0.318 30.328 30.300 -0.484 0.000 1.222 89 R HN 0.354 nan 8.270 nan 0.000 0.455 90 T N -1.369 113.140 114.554 -0.075 0.000 3.260 90 T HA 0.227 4.577 4.350 -0.000 0.000 0.254 90 T C 0.086 174.828 174.700 0.071 0.000 0.951 90 T CA -0.427 61.646 62.100 -0.045 0.000 0.918 90 T CB -0.815 68.071 68.868 0.031 0.000 1.098 90 T HN 0.770 nan 8.240 nan 0.000 0.563 91 H N -0.881 118.205 119.070 0.027 0.000 3.017 91 H HA 0.560 5.116 4.556 -0.000 0.000 0.346 91 H C -1.632 173.721 175.328 0.041 0.000 1.286 91 H CA -1.264 54.773 56.048 -0.018 0.000 1.120 91 H CB 1.014 30.656 29.762 -0.200 0.000 1.860 91 H HN 0.289 nan 8.280 nan 0.000 0.542 92 Y N -0.623 119.606 120.300 -0.118 0.000 2.665 92 Y HA 0.673 5.223 4.550 -0.000 0.000 0.336 92 Y C -1.880 173.763 175.900 -0.428 0.000 1.085 92 Y CA -1.585 56.325 58.100 -0.316 0.000 1.096 92 Y CB 1.142 39.430 38.460 -0.288 0.000 1.301 92 Y HN 0.476 nan 8.280 nan 0.000 0.493 93 Y N 0.828 121.196 120.300 0.114 0.000 2.328 93 Y HA 0.717 5.267 4.550 -0.000 0.000 0.336 93 Y C -0.000 175.968 175.900 0.114 0.000 0.960 93 Y CA -1.235 56.877 58.100 0.019 0.000 1.134 93 Y CB 1.865 40.328 38.460 0.005 0.000 1.166 93 Y HN 0.900 nan 8.280 nan 0.000 0.464 94 A N 3.729 126.691 122.820 0.236 0.000 2.354 94 A HA 0.654 4.974 4.320 -0.000 0.000 0.281 94 A C -0.164 177.594 177.584 0.291 0.000 1.174 94 A CA -0.377 51.818 52.037 0.264 0.000 0.828 94 A CB -0.288 18.838 19.000 0.210 0.000 1.099 94 A HN 0.733 nan 8.150 nan 0.000 0.516 95 V N -0.809 119.259 119.914 0.256 0.000 3.126 95 V HA 0.968 5.087 4.120 -0.000 0.000 0.314 95 V C -0.028 176.184 176.094 0.198 0.000 1.138 95 V CA -0.572 61.864 62.300 0.227 0.000 1.034 95 V CB 1.681 33.606 31.823 0.169 0.000 1.075 95 V HN 1.579 nan 8.190 nan 0.000 0.442 96 A N 1.711 124.614 122.820 0.139 0.000 2.323 96 A HA 0.807 5.127 4.320 -0.000 0.000 0.305 96 A C -0.596 176.954 177.584 -0.058 0.000 1.275 96 A CA -0.553 51.477 52.037 -0.012 0.000 0.804 96 A CB 0.852 19.893 19.000 0.069 0.000 1.152 96 A HN 1.244 nan 8.150 nan 0.000 0.487 97 V N 2.697 122.543 119.914 -0.114 0.000 2.617 97 V HA 0.711 4.831 4.120 -0.000 0.000 0.298 97 V C 0.340 176.422 176.094 -0.021 0.000 1.048 97 V CA -0.365 61.903 62.300 -0.055 0.000 0.964 97 V CB 1.146 32.916 31.823 -0.088 0.000 1.004 97 V HN 1.051 nan 8.190 nan 0.000 0.466 98 V N 0.940 120.890 119.914 0.059 0.000 3.206 98 V HA 0.632 4.752 4.120 -0.000 0.000 0.305 98 V C -0.748 175.438 176.094 0.154 0.000 1.257 98 V CA -1.471 60.879 62.300 0.084 0.000 1.057 98 V CB 1.911 33.713 31.823 -0.034 0.000 1.075 98 V HN 0.708 nan 8.190 nan 0.000 0.443 99 K N 1.244 121.704 120.400 0.100 0.000 2.322 99 K HA 0.387 4.707 4.320 -0.000 0.000 0.283 99 K C -0.118 176.414 176.600 -0.114 0.000 1.042 99 K CA -0.285 55.990 56.287 -0.020 0.000 0.958 99 K CB 0.932 33.404 32.500 -0.046 0.000 0.984 99 K HN 0.753 nan 8.250 nan 0.000 0.473 100 K N 1.052 121.359 120.400 -0.154 0.000 2.414 100 K HA 0.105 4.425 4.320 -0.000 0.000 0.272 100 K C 0.173 176.694 176.600 -0.131 0.000 0.993 100 K CA 0.931 57.136 56.287 -0.137 0.000 0.964 100 K CB 0.455 32.875 32.500 -0.132 0.000 0.925 100 K HN 0.687 nan 8.250 nan 0.000 0.487 101 G N 1.569 110.298 108.800 -0.119 0.000 2.470 101 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.286 101 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.286 101 G C 0.000 174.832 174.900 -0.113 0.000 1.115 101 G CA -0.211 44.830 45.100 -0.099 0.000 1.122 101 G HN 0.886 nan 8.290 nan 0.000 0.522 102 G N -1.139 107.562 108.800 -0.164 0.000 2.605 102 G HA2 0.763 4.723 3.960 -0.000 0.000 0.296 102 G HA3 0.763 4.723 3.960 -0.000 0.000 0.296 102 G C 0.668 175.454 174.900 -0.190 0.000 1.304 102 G CA 0.617 45.583 45.100 -0.223 0.000 0.941 102 G HN 0.656 nan 8.290 nan 0.000 0.475 103 S N -0.521 115.110 115.700 -0.114 0.000 2.412 103 S HA 0.132 4.602 4.470 -0.000 0.000 0.223 103 S C 0.893 175.486 174.600 -0.012 0.000 1.048 103 S CA 0.195 58.381 58.200 -0.022 0.000 0.954 103 S CB -0.348 62.893 63.200 0.069 0.000 0.840 103 S HN 0.632 nan 8.310 nan 0.000 0.503 104 F N 2.698 122.647 119.950 -0.001 0.000 2.539 104 F HA 0.457 4.984 4.527 -0.000 0.000 0.340 104 F C 0.368 176.170 175.800 0.004 0.000 1.185 104 F CA -0.492 57.508 58.000 0.000 0.000 1.333 104 F CB 0.348 39.348 39.000 0.000 0.000 1.152 104 F HN -0.034 nan 8.300 nan 0.000 0.602 105 Q N 2.169 122.117 119.800 0.246 0.000 2.892 105 Q HA 0.343 4.683 4.340 -0.000 0.000 0.307 105 Q C 1.046 177.157 176.000 0.185 0.000 1.039 105 Q CA -0.908 54.982 55.803 0.144 0.000 0.792 105 Q CB 1.672 30.456 28.738 0.076 0.000 1.504 105 Q HN 0.886 nan 8.270 nan 0.000 0.487 106 L N 1.428 122.718 121.223 0.113 0.000 2.079 106 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 106 L C 1.768 178.555 176.870 -0.138 0.000 1.081 106 L CA 1.740 56.622 54.840 0.069 0.000 0.752 106 L CB -0.273 41.837 42.059 0.084 0.000 0.896 106 L HN 0.671 nan 8.230 nan 0.000 0.433 107 N N 0.210 118.805 118.700 -0.174 0.000 2.409 107 N HA -0.170 4.569 4.740 -0.000 0.000 0.179 107 N C 0.455 175.785 175.510 -0.302 0.000 1.032 107 N CA 0.619 53.389 53.050 -0.466 0.000 0.898 107 N CB -0.390 38.095 38.487 -0.005 0.000 0.971 107 N HN 0.492 nan 8.380 nan 0.000 0.441 108 E N 0.726 120.872 120.200 -0.092 0.000 2.464 108 E HA 0.199 4.549 4.350 -0.000 0.000 0.260 108 E C 0.328 176.858 176.600 -0.116 0.000 1.318 108 E CA -0.194 56.170 56.400 -0.060 0.000 1.571 108 E CB 0.182 29.898 29.700 0.027 0.000 1.525 108 E HN 0.256 nan 8.360 nan 0.000 0.449 109 L N 0.516 121.646 121.223 -0.154 0.000 2.640 109 L HA 0.101 4.441 4.340 -0.000 0.000 0.230 109 L C 1.005 177.596 176.870 -0.466 0.000 1.123 109 L CA 0.070 54.820 54.840 -0.151 0.000 0.900 109 L CB 0.342 42.508 42.059 0.178 0.000 1.146 109 L HN 0.391 nan 8.230 nan 0.000 0.484 110 Q N 0.279 119.656 119.800 -0.705 0.000 2.274 110 Q HA 0.169 4.509 4.340 -0.000 0.000 0.280 110 Q C 1.164 176.809 176.000 -0.591 0.000 1.047 110 Q CA 1.030 56.169 55.803 -1.106 0.000 0.907 110 Q CB 0.576 28.853 28.738 -0.769 0.000 1.171 110 Q HN 0.407 nan 8.270 nan 0.000 0.381 111 G N 3.062 111.539 108.800 -0.538 0.000 2.179 111 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 111 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 111 G C 0.139 174.978 174.900 -0.101 0.000 0.977 111 G CA 0.311 45.276 45.100 -0.225 0.000 0.641 111 G HN 0.539 nan 8.290 nan 0.000 0.533 112 L N -0.514 120.657 121.223 -0.087 0.000 2.505 112 L HA 0.506 4.846 4.340 -0.000 0.000 0.226 112 L C 0.824 177.778 176.870 0.139 0.000 1.211 112 L CA -0.359 54.462 54.840 -0.033 0.000 0.828 112 L CB 0.298 42.236 42.059 -0.202 0.000 1.331 112 L HN 0.067 nan 8.230 nan 0.000 0.513 113 K N 0.356 120.784 120.400 0.047 0.000 2.265 113 K HA 0.296 4.616 4.320 -0.000 0.000 0.267 113 K C -0.751 175.797 176.600 -0.087 0.000 0.994 113 K CA -0.324 55.981 56.287 0.030 0.000 0.860 113 K CB 1.512 34.021 32.500 0.016 0.000 1.099 113 K HN 0.534 nan 8.250 nan 0.000 0.448 114 S N 1.078 116.646 115.700 -0.220 0.000 2.489 114 S HA 0.445 4.915 4.470 -0.000 0.000 0.291 114 S C -0.204 174.328 174.600 -0.113 0.000 1.151 114 S CA -0.849 57.128 58.200 -0.372 0.000 1.082 114 S CB 0.791 63.395 63.200 -0.992 0.000 1.019 114 S HN 0.579 nan 8.310 nan 0.000 0.492 115 c N 4.515 123.002 118.600 -0.189 0.000 2.281 115 c HA 0.594 5.164 4.570 -0.000 0.000 0.323 115 c C 0.053 174.086 174.090 -0.095 0.000 1.270 115 c CA -0.585 55.689 56.329 -0.092 0.000 1.559 115 c CB -0.904 41.500 42.510 -0.176 0.000 2.239 115 c HN 0.886 nan 8.230 nan 0.000 0.488 116 H N 1.187 120.328 119.070 0.119 0.000 2.569 116 H HA 0.246 4.802 4.556 -0.000 0.000 0.357 116 H C 1.013 176.414 175.328 0.122 0.000 1.153 116 H CA -0.024 56.142 56.048 0.196 0.000 1.193 116 H CB 2.133 32.040 29.762 0.243 0.000 1.602 116 H HN 0.694 nan 8.280 nan 0.000 0.523 117 T N -0.009 114.663 114.554 0.196 0.000 2.867 117 T HA 0.133 4.483 4.350 -0.000 0.000 0.268 117 T C 0.972 175.675 174.700 0.005 0.000 1.057 117 T CA 0.705 62.803 62.100 -0.002 0.000 1.136 117 T CB 0.201 68.986 68.868 -0.138 0.000 0.874 117 T HN 0.794 nan 8.240 nan 0.000 0.466 118 G N 0.362 109.267 108.800 0.174 0.000 2.361 118 G HA2 0.406 4.366 3.960 -0.000 0.000 0.299 118 G HA3 0.406 4.366 3.960 -0.000 0.000 0.299 118 G C -1.767 173.186 174.900 0.089 0.000 1.544 118 G CA -0.714 44.556 45.100 0.283 0.000 0.860 118 G HN 0.572 nan 8.290 nan 0.000 0.610 119 L N 0.955 122.100 121.223 -0.130 0.000 2.360 119 L HA 0.708 5.048 4.340 -0.000 0.000 0.276 119 L C 1.338 177.880 176.870 -0.547 0.000 1.121 119 L CA 0.413 54.823 54.840 -0.717 0.000 0.845 119 L CB 0.052 41.669 42.059 -0.737 0.000 1.143 119 L HN 0.813 nan 8.230 nan 0.000 0.452 120 R N 2.350 122.442 120.500 -0.680 0.000 3.532 120 R HA -0.147 4.193 4.340 -0.000 0.000 0.284 120 R C -0.357 175.842 176.300 -0.169 0.000 1.140 120 R CA 0.753 56.686 56.100 -0.278 0.000 0.768 120 R CB -2.350 27.708 30.300 -0.403 0.000 1.252 120 R HN 0.804 nan 8.270 nan 0.000 0.454 121 S N -1.499 114.242 115.700 0.068 0.000 2.718 121 S HA 0.400 4.870 4.470 -0.000 0.000 0.300 121 S C 1.366 176.072 174.600 0.178 0.000 1.117 121 S CA -0.759 57.539 58.200 0.163 0.000 1.002 121 S CB 1.874 65.205 63.200 0.218 0.000 1.092 121 S HN 0.163 nan 8.310 nan 0.000 0.542 122 T N 2.190 116.876 114.554 0.220 0.000 2.590 122 T HA -0.041 4.309 4.350 -0.000 0.000 0.257 122 T C 1.992 176.821 174.700 0.215 0.000 1.080 122 T CA 1.311 63.532 62.100 0.202 0.000 1.180 122 T CB -0.683 68.330 68.868 0.240 0.000 0.865 122 T HN 0.685 nan 8.240 nan 0.000 0.403 123 A N 0.854 123.873 122.820 0.332 0.000 2.066 123 A HA 0.276 4.596 4.320 -0.000 0.000 0.218 123 A C 2.319 180.088 177.584 0.309 0.000 1.157 123 A CA 1.465 53.705 52.037 0.339 0.000 0.670 123 A CB -0.805 18.503 19.000 0.513 0.000 0.804 123 A HN 0.544 nan 8.150 nan 0.000 0.453 124 G N -3.282 105.700 108.800 0.303 0.000 3.020 124 G HA2 0.182 4.142 3.960 -0.000 0.000 0.217 124 G HA3 0.182 4.142 3.960 -0.000 0.000 0.217 124 G C 0.988 176.189 174.900 0.502 0.000 1.144 124 G CA 0.529 45.842 45.100 0.355 0.000 0.760 124 G HN 0.579 nan 8.290 nan 0.000 0.548 125 W N -0.235 121.111 121.300 0.077 0.000 5.056 125 W HA 0.033 4.693 4.660 -0.000 0.000 0.174 125 W C 1.256 177.710 176.519 -0.108 0.000 2.712 125 W CA 0.135 57.465 57.345 -0.025 0.000 2.038 125 W CB -0.227 29.186 29.460 -0.079 0.000 1.247 125 W HN 0.030 nan 8.180 nan 0.000 0.926 126 N N 1.482 120.217 118.700 0.058 0.000 2.061 126 N HA -0.187 4.553 4.740 -0.000 0.000 0.193 126 N C 1.498 176.923 175.510 -0.142 0.000 1.030 126 N CA 2.427 55.384 53.050 -0.154 0.000 0.856 126 N CB -0.993 37.407 38.487 -0.146 0.000 1.023 126 N HN 0.028 nan 8.380 nan 0.000 0.424 127 V N 2.174 122.060 119.914 -0.047 0.000 2.270 127 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 127 V C -0.656 175.376 176.094 -0.104 0.000 1.043 127 V CA 1.784 64.066 62.300 -0.029 0.000 1.014 127 V CB -1.458 30.395 31.823 0.049 0.000 0.645 127 V HN 0.307 nan 8.190 nan 0.000 0.447 128 P HA -0.072 nan 4.420 nan 0.000 0.219 128 P C 1.684 178.734 177.300 -0.417 0.000 1.150 128 P CA 1.243 64.106 63.100 -0.395 0.000 0.814 128 P CB -0.003 31.117 31.700 -0.967 0.000 0.787 129 I N 0.130 120.396 120.570 -0.507 0.000 2.546 129 I HA -0.014 4.156 4.170 -0.000 0.000 0.255 129 I C 2.515 178.387 176.117 -0.408 0.000 1.163 129 I CA 0.959 61.887 61.300 -0.620 0.000 1.457 129 I CB -2.059 35.242 38.000 -1.166 0.000 1.092 129 I HN -0.016 nan 8.210 nan 0.000 0.434 130 G N -0.349 108.285 108.800 -0.276 0.000 2.396 130 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.214 130 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.214 130 G C 1.706 176.555 174.900 -0.085 0.000 1.166 130 G CA 0.939 45.958 45.100 -0.134 0.000 0.793 130 G HN 0.279 nan 8.290 nan 0.000 0.533 131 T N 0.768 115.278 114.554 -0.073 0.000 2.904 131 T HA 0.015 4.365 4.350 -0.000 0.000 0.267 131 T C 1.752 176.475 174.700 0.039 0.000 1.059 131 T CA 0.473 62.573 62.100 -0.000 0.000 1.137 131 T CB -0.069 68.817 68.868 0.029 0.000 0.879 131 T HN 0.011 nan 8.240 nan 0.000 0.467 132 L N 1.164 122.361 121.223 -0.044 0.000 2.611 132 L HA 0.329 4.669 4.340 -0.000 0.000 0.229 132 L C 2.081 178.905 176.870 -0.076 0.000 1.137 132 L CA 0.485 55.322 54.840 -0.004 0.000 0.901 132 L CB -0.684 41.219 42.059 -0.259 0.000 1.098 132 L HN 0.052 nan 8.230 nan 0.000 0.456 133 R N 0.752 121.188 120.500 -0.107 0.000 2.127 133 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 133 R C -0.602 175.635 176.300 -0.105 0.000 1.134 133 R CA 1.262 57.292 56.100 -0.116 0.000 0.975 133 R CB -0.894 29.365 30.300 -0.069 0.000 0.865 133 R HN 0.323 nan 8.270 nan 0.000 0.447 134 P HA -0.051 nan 4.420 nan 0.000 0.222 134 P C 0.833 177.908 177.300 -0.376 0.000 1.153 134 P CA 1.024 63.928 63.100 -0.325 0.000 0.798 134 P CB -0.165 31.213 31.700 -0.536 0.000 0.796 135 F N -0.856 119.048 119.950 -0.077 0.000 2.558 135 F HA 0.055 4.583 4.527 0.000 0.000 0.298 135 F C 1.573 177.366 175.800 -0.013 0.000 1.119 135 F CA 0.218 58.211 58.000 -0.013 0.000 1.451 135 F CB -0.802 38.203 39.000 0.007 0.000 1.091 135 F HN -0.215 nan 8.300 nan 0.000 0.563 136 L N 0.068 121.277 121.223 -0.024 0.000 2.456 136 L HA 0.149 4.489 4.340 -0.000 0.000 0.257 136 L C 0.635 177.568 176.870 0.105 0.000 1.162 136 L CA -0.388 54.448 54.840 -0.006 0.000 0.808 136 L CB 0.165 42.139 42.059 -0.143 0.000 1.136 136 L HN -0.159 nan 8.230 nan 0.000 0.466 137 N N 0.525 119.311 118.700 0.144 0.000 2.758 137 N HA 0.080 4.820 4.740 -0.000 0.000 0.293 137 N C -1.081 174.566 175.510 0.228 0.000 1.273 137 N CA -0.164 52.979 53.050 0.155 0.000 1.022 137 N CB -0.113 38.460 38.487 0.143 0.000 1.334 137 N HN 0.336 nan 8.380 nan 0.000 0.519 138 W N 0.525 121.817 121.300 -0.012 0.000 2.390 138 W HA 0.273 4.933 4.660 -0.000 0.000 0.312 138 W C 0.816 177.324 176.519 -0.017 0.000 1.123 138 W CA -0.855 56.480 57.345 -0.016 0.000 1.202 138 W CB 0.750 30.185 29.460 -0.042 0.000 1.251 138 W HN 0.090 nan 8.180 nan 0.000 0.511 139 T N 2.359 116.809 114.554 -0.174 0.000 3.092 139 T HA 0.498 4.848 4.350 -0.000 0.000 0.258 139 T C 0.755 175.140 174.700 -0.525 0.000 1.031 139 T CA 0.205 62.152 62.100 -0.254 0.000 0.925 139 T CB -0.296 68.499 68.868 -0.122 0.000 1.036 139 T HN 0.992 nan 8.240 nan 0.000 0.544 140 G N 2.194 110.281 108.800 -1.189 0.000 2.757 140 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.638 140 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.638 140 G C -2.981 171.446 174.900 -0.788 0.000 1.344 140 G CA -1.164 43.130 45.100 -1.345 0.000 0.855 140 G HN 0.300 nan 8.290 nan 0.000 0.537 141 P HA 0.242 nan 4.420 nan 0.000 0.271 141 P C -1.300 175.958 177.300 -0.070 0.000 1.233 141 P CA -0.464 62.572 63.100 -0.107 0.000 0.789 141 P CB 0.269 31.940 31.700 -0.049 0.000 0.951 142 P HA 0.109 nan 4.420 nan 0.000 0.256 142 P C -0.046 177.344 177.300 0.149 0.000 1.384 142 P CA 0.256 63.401 63.100 0.075 0.000 0.879 142 P CB 0.382 32.119 31.700 0.061 0.000 1.403 143 E N 2.928 123.236 120.200 0.179 0.000 2.344 143 E HA 0.145 4.495 4.350 -0.000 0.000 0.270 143 E C -1.988 174.880 176.600 0.447 0.000 1.021 143 E CA -2.061 54.512 56.400 0.288 0.000 0.887 143 E CB 0.780 30.660 29.700 0.299 0.000 0.997 143 E HN 0.140 nan 8.360 nan 0.000 0.429 144 P HA -0.006 nan 4.420 nan 0.000 0.275 144 P C 0.621 177.979 177.300 0.098 0.000 1.228 144 P CA -0.306 62.955 63.100 0.268 0.000 0.786 144 P CB 0.818 32.685 31.700 0.277 0.000 0.927 145 I N 2.215 122.689 120.570 -0.160 0.000 2.454 145 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 145 I C 1.782 177.657 176.117 -0.403 0.000 1.156 145 I CA 1.437 62.354 61.300 -0.638 0.000 1.433 145 I CB -1.071 36.479 38.000 -0.751 0.000 1.082 145 I HN 0.336 nan 8.210 nan 0.000 0.432 146 E N 0.432 120.419 120.200 -0.355 0.000 2.077 146 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 146 E C 2.318 178.675 176.600 -0.406 0.000 0.989 146 E CA 1.554 57.619 56.400 -0.558 0.000 0.800 146 E CB -0.461 28.235 29.700 -1.673 0.000 0.746 146 E HN 0.553 nan 8.360 nan 0.000 0.452 147 A N 0.750 123.462 122.820 -0.179 0.000 1.933 147 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 147 A C 2.309 179.978 177.584 0.140 0.000 1.175 147 A CA 1.778 53.969 52.037 0.258 0.000 0.628 147 A CB -0.661 18.593 19.000 0.423 0.000 0.814 147 A HN 0.293 nan 8.150 nan 0.000 0.444 148 A N -0.244 122.586 122.820 0.016 0.000 1.970 148 A HA 0.112 4.432 4.320 -0.000 0.000 0.216 148 A C 2.207 179.791 177.584 0.001 0.000 1.170 148 A CA 1.614 53.658 52.037 0.012 0.000 0.645 148 A CB -0.906 18.043 19.000 -0.085 0.000 0.816 148 A HN 1.142 nan 8.150 nan 0.000 0.447 149 V N -3.098 116.781 119.914 -0.057 0.000 3.041 149 V HA 0.198 4.318 4.120 -0.000 0.000 0.260 149 V C 2.214 178.441 176.094 0.221 0.000 1.105 149 V CA 1.431 63.752 62.300 0.035 0.000 1.125 149 V CB -0.838 30.959 31.823 -0.042 0.000 0.730 149 V HN 0.426 nan 8.190 nan 0.000 0.479 150 A N 0.763 123.691 122.820 0.180 0.000 2.119 150 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 150 A C 2.360 180.067 177.584 0.205 0.000 1.153 150 A CA 1.336 53.510 52.037 0.228 0.000 0.692 150 A CB -0.390 18.768 19.000 0.263 0.000 0.799 150 A HN 0.614 nan 8.150 nan 0.000 0.458 151 R N -2.658 117.950 120.500 0.179 0.000 2.265 151 R HA 0.186 4.526 4.340 -0.000 0.000 0.194 151 R C 1.634 178.006 176.300 0.121 0.000 0.931 151 R CA 0.429 56.613 56.100 0.141 0.000 1.032 151 R CB -0.195 30.183 30.300 0.131 0.000 0.980 151 R HN 0.534 nan 8.270 nan 0.000 0.497 152 F N 1.112 121.039 119.950 -0.039 0.000 2.053 152 F HA 0.055 4.582 4.527 0.000 0.000 0.292 152 F C 0.471 176.146 175.800 -0.208 0.000 1.125 152 F CA 0.907 58.793 58.000 -0.190 0.000 1.193 152 F CB 0.016 38.790 39.000 -0.376 0.000 0.996 152 F HN -0.280 nan 8.300 nan 0.000 0.470 153 F N 0.565 120.638 119.950 0.204 0.000 2.375 153 F HA 0.187 4.714 4.527 -0.000 0.000 0.333 153 F C 1.763 177.597 175.800 0.057 0.000 1.104 153 F CA -0.012 58.047 58.000 0.098 0.000 1.149 153 F CB 0.864 40.005 39.000 0.235 0.000 1.190 153 F HN -0.015 nan 8.300 nan 0.000 0.533 154 S N 0.928 116.750 115.700 0.204 0.000 2.461 154 S HA 0.479 4.949 4.470 -0.000 0.000 0.228 154 S C 0.454 175.142 174.600 0.146 0.000 1.005 154 S CA 0.408 58.682 58.200 0.124 0.000 0.942 154 S CB -0.133 63.105 63.200 0.063 0.000 0.776 154 S HN 0.817 nan 8.310 nan 0.000 0.514 155 A N -0.097 122.830 122.820 0.179 0.000 2.577 155 A HA 0.719 5.039 4.320 -0.000 0.000 0.297 155 A C -0.584 177.088 177.584 0.146 0.000 1.060 155 A CA -0.614 51.513 52.037 0.150 0.000 0.697 155 A CB 1.191 20.255 19.000 0.106 0.000 1.281 155 A HN 0.244 nan 8.150 nan 0.000 0.402 156 S N -0.775 115.013 115.700 0.146 0.000 2.720 156 S HA 0.752 5.222 4.470 -0.000 0.000 0.287 156 S C -1.208 173.480 174.600 0.148 0.000 1.168 156 S CA -0.434 57.847 58.200 0.135 0.000 0.832 156 S CB 1.717 65.014 63.200 0.160 0.000 1.166 156 S HN 1.712 nan 8.310 nan 0.000 0.493 157 c N 2.328 121.035 118.600 0.179 0.000 2.547 157 c HA 0.715 5.284 4.570 -0.000 0.000 0.327 157 c C -1.295 172.918 174.090 0.205 0.000 1.076 157 c CA -0.158 56.284 56.329 0.188 0.000 1.390 157 c CB -1.164 41.481 42.510 0.226 0.000 1.918 157 c HN 0.587 nan 8.230 nan 0.000 0.438 158 V N 8.245 128.232 119.914 0.122 0.000 2.289 158 V HA 0.349 4.469 4.120 -0.000 0.000 0.272 158 V C -2.226 173.894 176.094 0.044 0.000 1.026 158 V CA -1.228 61.094 62.300 0.036 0.000 0.807 158 V CB 1.278 32.988 31.823 -0.188 0.000 1.044 158 V HN 0.687 nan 8.190 nan 0.000 0.443 159 P HA 0.313 nan 4.420 nan 0.000 0.267 159 P C 1.083 178.563 177.300 0.300 0.000 1.205 159 P CA 1.226 64.477 63.100 0.252 0.000 0.765 159 P CB 0.957 32.886 31.700 0.381 0.000 0.828 160 G N 1.647 110.578 108.800 0.218 0.000 2.232 160 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.226 160 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.226 160 G C 0.461 175.341 174.900 -0.034 0.000 0.996 160 G CA 0.000 45.155 45.100 0.091 0.000 0.626 160 G HN 0.825 nan 8.290 nan 0.000 0.509 161 A N 0.167 122.960 122.820 -0.046 0.000 2.346 161 A HA 0.524 4.844 4.320 -0.000 0.000 0.252 161 A C 0.168 177.798 177.584 0.077 0.000 1.089 161 A CA 0.359 52.375 52.037 -0.035 0.000 0.797 161 A CB 0.272 19.224 19.000 -0.080 0.000 1.047 161 A HN 0.256 nan 8.150 nan 0.000 0.494 162 D N 0.090 120.602 120.400 0.186 0.000 2.317 162 D HA 0.158 4.798 4.640 -0.000 0.000 0.252 162 D C 0.844 177.213 176.300 0.115 0.000 1.174 162 D CA 0.108 54.196 54.000 0.145 0.000 0.866 162 D CB 0.976 41.856 40.800 0.134 0.000 1.127 162 D HN 0.501 nan 8.370 nan 0.000 0.467 163 K N 1.769 122.206 120.400 0.060 0.000 2.148 163 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 163 K C 1.757 178.364 176.600 0.011 0.000 1.050 163 K CA 0.875 57.190 56.287 0.046 0.000 0.942 163 K CB 0.225 32.744 32.500 0.032 0.000 0.724 163 K HN 0.439 nan 8.250 nan 0.000 0.446 164 G N 0.523 109.310 108.800 -0.021 0.000 2.408 164 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.213 164 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.213 164 G C 1.391 176.206 174.900 -0.141 0.000 1.177 164 G CA 0.161 45.226 45.100 -0.058 0.000 0.802 164 G HN 0.200 nan 8.290 nan 0.000 0.533 165 Q N -0.810 118.844 119.800 -0.243 0.000 2.123 165 Q HA 0.092 4.432 4.340 -0.000 0.000 0.199 165 Q C -0.191 175.220 176.000 -0.981 0.000 0.966 165 Q CA 0.755 56.184 55.803 -0.623 0.000 0.845 165 Q CB 0.033 28.312 28.738 -0.765 0.000 0.907 165 Q HN 0.438 nan 8.270 nan 0.000 0.439 166 F N -1.268 118.702 119.950 0.033 0.000 2.769 166 F HA 0.351 4.878 4.527 -0.000 0.000 0.358 166 F C -2.192 173.635 175.800 0.045 0.000 1.285 166 F CA -2.087 55.940 58.000 0.045 0.000 1.199 166 F CB 1.461 40.489 39.000 0.048 0.000 1.558 166 F HN -0.032 nan 8.300 nan 0.000 0.583 167 P HA -0.129 nan 4.420 nan 0.000 0.221 167 P C 1.485 178.855 177.300 0.117 0.000 1.150 167 P CA 1.155 64.311 63.100 0.093 0.000 0.800 167 P CB 0.318 32.050 31.700 0.053 0.000 0.787 168 N N -0.259 118.529 118.700 0.147 0.000 2.331 168 N HA -0.051 4.689 4.740 -0.000 0.000 0.180 168 N C 1.494 177.101 175.510 0.163 0.000 1.019 168 N CA 0.650 53.790 53.050 0.150 0.000 0.881 168 N CB -0.162 38.426 38.487 0.169 0.000 0.972 168 N HN 0.138 nan 8.380 nan 0.000 0.435 169 L N -0.057 121.274 121.223 0.180 0.000 2.376 169 L HA -0.063 4.277 4.340 -0.000 0.000 0.219 169 L C 1.515 178.459 176.870 0.123 0.000 1.133 169 L CA 0.492 55.421 54.840 0.149 0.000 0.816 169 L CB 0.064 42.200 42.059 0.127 0.000 0.933 169 L HN 0.307 nan 8.230 nan 0.000 0.449 170 c N -1.771 116.902 118.600 0.122 0.000 3.183 170 c HA 0.103 4.672 4.570 -0.000 0.000 0.285 170 c C 2.573 176.726 174.090 0.105 0.000 1.313 170 c CA -0.566 55.828 56.329 0.108 0.000 1.711 170 c CB -0.262 42.302 42.510 0.091 0.000 2.135 170 c HN 0.433 nan 8.230 nan 0.000 0.651 171 R N 1.366 121.931 120.500 0.107 0.000 2.105 171 R HA -0.054 4.286 4.340 -0.000 0.000 0.239 171 R C 1.432 177.795 176.300 0.104 0.000 1.135 171 R CA 1.519 57.676 56.100 0.095 0.000 0.967 171 R CB -0.149 30.205 30.300 0.090 0.000 0.861 171 R HN 0.498 nan 8.270 nan 0.000 0.442 172 L N 0.177 121.477 121.223 0.129 0.000 2.591 172 L HA 0.140 4.480 4.340 -0.000 0.000 0.228 172 L C 0.332 177.353 176.870 0.252 0.000 1.133 172 L CA -0.628 54.310 54.840 0.165 0.000 0.880 172 L CB 0.085 42.230 42.059 0.142 0.000 1.033 172 L HN 0.153 nan 8.230 nan 0.000 0.450 173 c N 1.282 119.997 118.600 0.192 0.000 2.637 173 c HA 0.363 4.933 4.570 -0.000 0.000 0.418 173 c C 1.558 175.659 174.090 0.020 0.000 1.319 173 c CA -0.351 56.083 56.329 0.174 0.000 1.949 173 c CB 0.646 43.230 42.510 0.124 0.000 2.639 173 c HN 0.541 nan 8.230 nan 0.000 0.594 174 A N 2.722 125.410 122.820 -0.219 0.000 2.610 174 A HA 0.503 4.823 4.320 -0.000 0.000 0.286 174 A C 0.948 178.387 177.584 -0.241 0.000 1.306 174 A CA 0.136 51.981 52.037 -0.320 0.000 0.942 174 A CB -0.445 18.161 19.000 -0.656 0.000 1.112 174 A HN 1.019 nan 8.150 nan 0.000 0.527 175 G N -0.838 107.875 108.800 -0.145 0.000 2.572 175 G HA2 0.447 4.407 3.960 -0.000 0.000 0.261 175 G HA3 0.447 4.407 3.960 -0.000 0.000 0.261 175 G C -0.306 174.551 174.900 -0.072 0.000 1.197 175 G CA -0.017 45.021 45.100 -0.103 0.000 0.870 175 G HN 0.121 nan 8.290 nan 0.000 0.548 176 T N 0.458 114.975 114.554 -0.062 0.000 2.758 176 T HA 0.548 4.898 4.350 -0.000 0.000 0.285 176 T C 1.129 175.810 174.700 -0.033 0.000 0.981 176 T CA 0.988 63.061 62.100 -0.044 0.000 0.965 176 T CB 0.916 69.758 68.868 -0.043 0.000 0.927 176 T HN 1.595 nan 8.240 nan 0.000 0.448 177 G N 3.884 112.670 108.800 -0.023 0.000 2.675 177 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.312 177 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.312 177 G C 0.776 175.667 174.900 -0.015 0.000 1.186 177 G CA 0.133 45.223 45.100 -0.017 0.000 0.965 177 G HN 0.593 nan 8.290 nan 0.000 0.548 178 E N 1.990 122.180 120.200 -0.017 0.000 2.489 178 E HA 0.101 4.451 4.350 -0.000 0.000 0.193 178 E C 1.757 178.344 176.600 -0.022 0.000 1.057 178 E CA 0.288 56.679 56.400 -0.015 0.000 0.866 178 E CB -0.107 29.584 29.700 -0.015 0.000 0.916 178 E HN 0.510 nan 8.360 nan 0.000 0.500 179 N N 0.215 118.897 118.700 -0.031 0.000 2.250 179 N HA -0.034 4.706 4.740 -0.000 0.000 0.190 179 N C 0.603 176.090 175.510 -0.038 0.000 1.116 179 N CA -0.038 52.985 53.050 -0.044 0.000 0.881 179 N CB 0.699 39.149 38.487 -0.061 0.000 1.006 179 N HN -0.008 nan 8.380 nan 0.000 0.491 180 K N 1.232 121.617 120.400 -0.024 0.000 2.402 180 K HA 0.019 4.339 4.320 -0.000 0.000 0.285 180 K C 0.149 176.759 176.600 0.016 0.000 1.054 180 K CA 0.245 56.525 56.287 -0.012 0.000 1.001 180 K CB 0.295 32.791 32.500 -0.006 0.000 0.946 180 K HN 0.207 nan 8.250 nan 0.000 0.473 181 c N 2.547 121.169 118.600 0.036 0.000 4.475 181 c HA -0.192 4.378 4.570 -0.000 0.000 0.280 181 c C 0.445 174.579 174.090 0.072 0.000 1.338 181 c CA 0.377 56.749 56.329 0.072 0.000 1.893 181 c CB -2.178 40.377 42.510 0.073 0.000 1.299 181 c HN 0.881 nan 8.230 nan 0.000 0.767 182 A N -0.204 122.634 122.820 0.029 0.000 2.316 182 A HA 0.631 4.951 4.320 -0.000 0.000 0.284 182 A C -0.290 177.296 177.584 0.003 0.000 1.115 182 A CA -0.084 51.961 52.037 0.013 0.000 0.812 182 A CB 0.098 19.068 19.000 -0.051 0.000 1.064 182 A HN 0.987 nan 8.150 nan 0.000 0.489 183 F N 3.143 123.021 119.950 -0.121 0.000 2.661 183 F HA 0.422 4.948 4.527 -0.000 0.000 0.356 183 F C 0.828 176.274 175.800 -0.590 0.000 1.244 183 F CA 0.778 58.697 58.000 -0.136 0.000 1.290 183 F CB -0.450 38.566 39.000 0.027 0.000 1.677 183 F HN 0.696 nan 8.300 nan 0.000 0.649 184 S N 0.154 115.015 115.700 -1.397 0.000 2.636 184 S HA 0.208 4.678 4.470 -0.000 0.000 0.266 184 S C 0.587 174.393 174.600 -1.323 0.000 1.147 184 S CA -0.155 57.210 58.200 -1.391 0.000 0.815 184 S CB 0.574 63.448 63.200 -0.543 0.000 1.119 184 S HN 0.283 nan 8.310 nan 0.000 0.470 185 S N 0.400 115.715 115.700 -0.642 0.000 2.555 185 S HA -0.045 4.425 4.470 -0.000 0.000 0.230 185 S C 1.309 175.821 174.600 -0.148 0.000 0.978 185 S CA 0.631 58.707 58.200 -0.207 0.000 0.934 185 S CB -0.521 62.644 63.200 -0.058 0.000 0.766 185 S HN 0.623 nan 8.310 nan 0.000 0.533 186 Q N 0.833 120.512 119.800 -0.202 0.000 2.172 186 Q HA 0.091 4.431 4.340 -0.000 0.000 0.200 186 Q C 0.683 176.614 176.000 -0.115 0.000 0.964 186 Q CA 0.906 56.631 55.803 -0.130 0.000 0.855 186 Q CB -0.336 28.329 28.738 -0.122 0.000 0.918 186 Q HN 0.743 nan 8.270 nan 0.000 0.444 187 E N 2.682 122.798 120.200 -0.140 0.000 2.223 187 E HA 0.046 4.396 4.350 -0.000 0.000 0.282 187 E C -1.971 174.616 176.600 -0.023 0.000 1.046 187 E CA -2.196 54.155 56.400 -0.082 0.000 0.857 187 E CB 1.085 30.757 29.700 -0.046 0.000 1.055 187 E HN -0.106 nan 8.360 nan 0.000 0.409 188 P HA -0.023 nan 4.420 nan 0.000 0.249 188 P C -0.232 177.176 177.300 0.181 0.000 1.229 188 P CA 0.398 63.490 63.100 -0.013 0.000 0.788 188 P CB 0.210 31.820 31.700 -0.150 0.000 1.072 189 Y N -1.115 119.240 120.300 0.090 0.000 2.555 189 Y HA 0.291 4.841 4.550 -0.000 0.000 0.259 189 Y C 0.710 176.686 175.900 0.126 0.000 1.179 189 Y CA -2.301 55.850 58.100 0.086 0.000 1.230 189 Y CB -0.819 37.681 38.460 0.067 0.000 1.146 189 Y HN -0.139 nan 8.280 nan 0.000 0.526 190 F N 0.691 120.705 119.950 0.108 0.000 2.429 190 F HA 0.448 4.975 4.527 -0.000 0.000 0.348 190 F C 1.017 176.797 175.800 -0.033 0.000 1.109 190 F CA 0.281 58.276 58.000 -0.009 0.000 1.232 190 F CB 0.624 39.565 39.000 -0.099 0.000 1.157 190 F HN 0.016 nan 8.300 nan 0.000 0.564 191 S N 3.425 118.661 115.700 -0.774 0.000 3.845 191 S HA -0.287 4.183 4.470 -0.000 0.000 0.641 191 S C 0.608 175.033 174.600 -0.291 0.000 1.900 191 S CA 0.342 58.080 58.200 -0.770 0.000 2.062 191 S CB -1.024 61.617 63.200 -0.931 0.000 0.327 191 S HN 0.814 nan 8.310 nan 0.000 1.788 192 Y N 1.044 121.248 120.300 -0.161 0.000 2.081 192 Y HA -0.145 4.404 4.550 -0.000 0.000 0.280 192 Y C 2.964 178.842 175.900 -0.037 0.000 1.163 192 Y CA 2.109 60.154 58.100 -0.092 0.000 1.135 192 Y CB -1.033 37.349 38.460 -0.129 0.000 0.970 192 Y HN 0.520 nan 8.280 nan 0.000 0.498 193 S N -0.697 115.096 115.700 0.154 0.000 2.406 193 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 193 S C 2.321 177.008 174.600 0.145 0.000 1.020 193 S CA 0.898 59.191 58.200 0.154 0.000 0.965 193 S CB -0.706 62.564 63.200 0.116 0.000 0.798 193 S HN 0.633 nan 8.310 nan 0.000 0.488 194 G N 1.098 109.968 108.800 0.115 0.000 2.403 194 G HA2 0.069 4.029 3.960 -0.000 0.000 0.216 194 G HA3 0.069 4.029 3.960 -0.000 0.000 0.216 194 G C 1.477 176.436 174.900 0.098 0.000 1.154 194 G CA 0.703 45.907 45.100 0.174 0.000 0.784 194 G HN 0.538 nan 8.290 nan 0.000 0.538 195 A N 0.263 123.116 122.820 0.056 0.000 1.968 195 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 195 A C 2.076 179.639 177.584 -0.035 0.000 1.169 195 A CA 1.212 53.245 52.037 -0.008 0.000 0.638 195 A CB -0.435 18.587 19.000 0.036 0.000 0.812 195 A HN 0.342 nan 8.150 nan 0.000 0.446 196 F N 0.572 120.436 119.950 -0.144 0.000 2.259 196 F HA 0.036 4.563 4.527 0.000 0.000 0.298 196 F C 1.962 177.631 175.800 -0.218 0.000 1.088 196 F CA 1.463 59.340 58.000 -0.206 0.000 1.358 196 F CB -0.210 38.675 39.000 -0.192 0.000 1.040 196 F HN 0.123 nan 8.300 nan 0.000 0.505 197 K N -0.675 119.576 120.400 -0.248 0.000 2.148 197 K HA -0.207 4.113 4.320 -0.000 0.000 0.204 197 K C 2.408 178.752 176.600 -0.427 0.000 1.050 197 K CA 1.303 57.427 56.287 -0.273 0.000 0.942 197 K CB -0.661 31.856 32.500 0.028 0.000 0.724 197 K HN 0.452 nan 8.250 nan 0.000 0.446 198 c N 0.733 118.899 118.600 -0.724 0.000 2.448 198 c HA -0.004 4.566 4.570 -0.000 0.000 0.280 198 c C 2.347 176.162 174.090 -0.459 0.000 1.398 198 c CA 0.251 55.961 56.329 -1.031 0.000 1.774 198 c CB -0.734 41.116 42.510 -1.101 0.000 1.888 198 c HN 0.488 nan 8.230 nan 0.000 0.519 199 L N 0.874 121.888 121.223 -0.349 0.000 2.168 199 L HA 0.230 4.570 4.340 -0.000 0.000 0.203 199 L C 2.746 179.516 176.870 -0.168 0.000 1.078 199 L CA 1.501 56.217 54.840 -0.207 0.000 0.780 199 L CB -0.826 41.138 42.059 -0.158 0.000 0.939 199 L HN 0.161 nan 8.230 nan 0.000 0.451 200 R N -0.163 120.139 120.500 -0.330 0.000 2.096 200 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 200 R C 1.340 177.574 176.300 -0.110 0.000 1.127 200 R CA 1.579 57.535 56.100 -0.239 0.000 0.968 200 R CB -0.322 29.701 30.300 -0.462 0.000 0.861 200 R HN 0.379 nan 8.270 nan 0.000 0.440 201 D N -1.097 119.232 120.400 -0.119 0.000 2.363 201 D HA 0.047 4.687 4.640 -0.000 0.000 0.226 201 D C 0.996 177.287 176.300 -0.016 0.000 1.020 201 D CA 1.018 55.000 54.000 -0.031 0.000 0.892 201 D CB 0.318 41.151 40.800 0.055 0.000 0.900 201 D HN 0.443 nan 8.370 nan 0.000 0.531 202 G N 0.131 108.909 108.800 -0.036 0.000 2.148 202 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 202 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 202 G C 1.215 176.111 174.900 -0.006 0.000 0.981 202 G CA 0.640 45.734 45.100 -0.010 0.000 0.670 202 G HN 0.498 nan 8.290 nan 0.000 0.528 203 A N -0.503 122.300 122.820 -0.029 0.000 1.898 203 A HA 0.595 4.915 4.320 -0.000 0.000 0.214 203 A C 1.717 179.287 177.584 -0.023 0.000 1.183 203 A CA 2.151 54.184 52.037 -0.006 0.000 0.622 203 A CB -0.126 18.876 19.000 0.004 0.000 0.824 203 A HN 1.853 nan 8.150 nan 0.000 0.444 204 G N -1.995 106.763 108.800 -0.069 0.000 2.568 204 G HA2 0.468 4.428 3.960 -0.000 0.000 0.313 204 G HA3 0.468 4.428 3.960 -0.000 0.000 0.313 204 G C -0.539 174.342 174.900 -0.031 0.000 1.227 204 G CA -0.061 45.001 45.100 -0.063 0.000 0.979 204 G HN 0.032 nan 8.290 nan 0.000 0.486 205 D N -1.302 119.087 120.400 -0.018 0.000 2.338 205 D HA 0.083 4.723 4.640 -0.000 0.000 0.208 205 D C 0.296 176.659 176.300 0.105 0.000 0.997 205 D CA 0.639 54.685 54.000 0.077 0.000 0.880 205 D CB 1.566 42.388 40.800 0.037 0.000 0.980 205 D HN 0.115 nan 8.370 nan 0.000 0.509 206 V N 0.254 120.132 119.914 -0.060 0.000 2.888 206 V HA 0.671 4.791 4.120 -0.000 0.000 0.309 206 V C -1.705 174.142 176.094 -0.412 0.000 1.114 206 V CA -0.744 61.438 62.300 -0.196 0.000 0.940 206 V CB 2.040 33.729 31.823 -0.222 0.000 1.021 206 V HN 0.068 nan 8.190 nan 0.000 0.426 207 A N 5.498 128.061 122.820 -0.429 0.000 2.343 207 A HA 0.855 5.175 4.320 -0.000 0.000 0.316 207 A C -1.293 175.995 177.584 -0.493 0.000 1.104 207 A CA -0.367 51.439 52.037 -0.385 0.000 0.768 207 A CB 0.926 19.846 19.000 -0.134 0.000 1.213 207 A HN 0.718 nan 8.150 nan 0.000 0.456 208 F N 3.804 123.676 119.950 -0.131 0.000 2.334 208 F HA 0.490 5.017 4.527 0.000 0.000 0.365 208 F C 0.566 176.393 175.800 0.045 0.000 1.124 208 F CA -0.318 57.653 58.000 -0.048 0.000 1.166 208 F CB 0.326 39.266 39.000 -0.100 0.000 1.355 208 F HN 0.546 nan 8.300 nan 0.000 0.532 209 I N -0.171 120.506 120.570 0.179 0.000 3.516 209 I HA 0.724 4.894 4.170 -0.000 0.000 0.302 209 I C -0.404 175.810 176.117 0.162 0.000 1.143 209 I CA -1.791 59.633 61.300 0.206 0.000 1.003 209 I CB 1.987 40.028 38.000 0.068 0.000 1.347 209 I HN 0.318 nan 8.210 nan 0.000 0.486 210 R N 0.597 121.113 120.500 0.027 0.000 2.549 210 R HA 0.285 4.625 4.340 -0.000 0.000 0.259 210 R C 0.873 177.044 176.300 -0.216 0.000 1.095 210 R CA -0.349 55.693 56.100 -0.096 0.000 1.148 210 R CB 0.528 30.581 30.300 -0.413 0.000 1.181 210 R HN 0.755 nan 8.270 nan 0.000 0.571 211 E N 0.738 120.810 120.200 -0.213 0.000 2.338 211 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 211 E C 0.670 177.042 176.600 -0.380 0.000 1.007 211 E CA 1.721 57.908 56.400 -0.353 0.000 0.849 211 E CB -0.048 29.243 29.700 -0.683 0.000 0.774 211 E HN 0.702 nan 8.360 nan 0.000 0.506 212 S N -0.511 114.956 115.700 -0.387 0.000 2.511 212 S HA 0.046 4.516 4.470 -0.000 0.000 0.214 212 S C 1.768 176.248 174.600 -0.201 0.000 0.997 212 S CA 0.404 58.479 58.200 -0.209 0.000 0.908 212 S CB -0.167 62.836 63.200 -0.329 0.000 0.803 212 S HN 0.175 nan 8.310 nan 0.000 0.504 213 T N 3.139 117.461 114.554 -0.387 0.000 2.721 213 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 213 T C 1.884 176.198 174.700 -0.643 0.000 1.038 213 T CA 1.843 63.669 62.100 -0.457 0.000 1.145 213 T CB -0.815 67.765 68.868 -0.480 0.000 0.858 213 T HN 0.651 nan 8.240 nan 0.000 0.459 214 V N -1.677 117.728 119.914 -0.848 0.000 3.406 214 V HA 0.220 4.340 4.120 -0.000 0.000 0.263 214 V C 1.715 177.453 176.094 -0.593 0.000 1.172 214 V CA 0.727 62.465 62.300 -0.936 0.000 1.140 214 V CB -1.033 30.187 31.823 -1.006 0.000 0.784 214 V HN 0.318 nan 8.190 nan 0.000 0.467 215 F N 1.088 120.898 119.950 -0.235 0.000 2.530 215 F HA 0.298 4.825 4.527 0.000 0.000 0.292 215 F C 2.380 178.117 175.800 -0.105 0.000 1.109 215 F CA 1.018 58.938 58.000 -0.133 0.000 1.450 215 F CB -0.109 38.807 39.000 -0.141 0.000 1.114 215 F HN 0.159 nan 8.300 nan 0.000 0.560 216 E N 0.479 120.687 120.200 0.015 0.000 2.008 216 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 216 E C 1.454 178.062 176.600 0.012 0.000 0.986 216 E CA 1.426 57.821 56.400 -0.009 0.000 0.807 216 E CB -0.215 29.445 29.700 -0.066 0.000 0.766 216 E HN 0.236 nan 8.360 nan 0.000 0.450 217 D N 0.409 120.819 120.400 0.016 0.000 2.219 217 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 217 D C 0.417 176.789 176.300 0.120 0.000 0.970 217 D CA 0.833 54.892 54.000 0.099 0.000 0.851 217 D CB 0.132 41.060 40.800 0.213 0.000 0.943 217 D HN 0.077 nan 8.370 nan 0.000 0.488 218 L N 1.313 122.600 121.223 0.106 0.000 2.313 218 L HA 0.193 4.533 4.340 -0.000 0.000 0.273 218 L C 1.367 178.275 176.870 0.064 0.000 1.028 218 L CA -0.331 54.569 54.840 0.101 0.000 0.871 218 L CB 1.641 43.783 42.059 0.138 0.000 1.242 218 L HN -0.111 nan 8.230 nan 0.000 0.434 219 S N 0.485 116.220 115.700 0.059 0.000 2.436 219 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 219 S C 0.595 175.227 174.600 0.054 0.000 1.014 219 S CA 0.282 58.514 58.200 0.054 0.000 0.950 219 S CB -0.035 63.190 63.200 0.041 0.000 0.784 219 S HN 0.650 nan 8.310 nan 0.000 0.504 220 D N 1.338 121.768 120.400 0.051 0.000 2.316 220 D HA 0.228 4.868 4.640 -0.000 0.000 0.245 220 D C 0.900 177.230 176.300 0.050 0.000 1.171 220 D CA -0.175 53.852 54.000 0.045 0.000 0.856 220 D CB 1.199 42.021 40.800 0.036 0.000 1.090 220 D HN 0.349 nan 8.370 nan 0.000 0.476 221 E N 3.241 123.471 120.200 0.049 0.000 2.187 221 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 221 E C 1.610 178.232 176.600 0.036 0.000 1.004 221 E CA 1.588 58.018 56.400 0.051 0.000 0.813 221 E CB 0.043 29.772 29.700 0.050 0.000 0.736 221 E HN 0.594 nan 8.360 nan 0.000 0.468 222 A N 0.700 123.535 122.820 0.025 0.000 1.930 222 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 222 A C 1.916 179.501 177.584 0.001 0.000 1.175 222 A CA 1.437 53.478 52.037 0.007 0.000 0.627 222 A CB -0.344 18.656 19.000 0.001 0.000 0.815 222 A HN 0.312 nan 8.150 nan 0.000 0.443 223 E N -0.369 119.847 120.200 0.027 0.000 2.285 223 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 223 E C 2.039 178.715 176.600 0.127 0.000 0.997 223 E CA 0.385 56.814 56.400 0.049 0.000 0.845 223 E CB -0.126 29.624 29.700 0.082 0.000 0.782 223 E HN 0.558 nan 8.360 nan 0.000 0.491 224 R N 0.892 121.459 120.500 0.113 0.000 2.148 224 R HA -0.049 4.291 4.340 -0.000 0.000 0.223 224 R C 1.569 177.917 176.300 0.080 0.000 1.088 224 R CA 0.685 56.856 56.100 0.119 0.000 0.985 224 R CB -0.004 30.283 30.300 -0.022 0.000 0.880 224 R HN 0.113 nan 8.270 nan 0.000 0.451 225 D N 1.028 121.439 120.400 0.019 0.000 2.269 225 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 225 D C 1.203 177.451 176.300 -0.086 0.000 0.963 225 D CA 0.890 54.879 54.000 -0.018 0.000 0.864 225 D CB 0.196 40.984 40.800 -0.019 0.000 0.936 225 D HN 0.325 nan 8.370 nan 0.000 0.505 226 E N -0.816 119.273 120.200 -0.185 0.000 2.482 226 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 226 E C -0.232 176.015 176.600 -0.588 0.000 1.047 226 E CA 0.324 56.478 56.400 -0.410 0.000 0.869 226 E CB 0.380 29.731 29.700 -0.582 0.000 0.836 226 E HN 0.286 nan 8.360 nan 0.000 0.520 227 Y N 0.214 120.497 120.300 -0.028 0.000 2.587 227 Y HA 0.313 4.863 4.550 0.000 0.000 0.337 227 Y C 0.415 176.286 175.900 -0.049 0.000 1.065 227 Y CA -1.056 57.028 58.100 -0.027 0.000 1.126 227 Y CB 1.352 39.822 38.460 0.017 0.000 1.279 227 Y HN -0.123 nan 8.280 nan 0.000 0.489 228 E N 0.306 120.571 120.200 0.109 0.000 2.456 228 E HA 0.650 5.000 4.350 -0.000 0.000 0.278 228 E C -2.132 174.484 176.600 0.027 0.000 1.034 228 E CA -0.996 55.426 56.400 0.036 0.000 0.846 228 E CB 1.770 31.463 29.700 -0.012 0.000 1.460 228 E HN 0.541 nan 8.360 nan 0.000 0.463 229 L N 1.095 122.330 121.223 0.020 0.000 2.334 229 L HA 0.440 4.780 4.340 -0.000 0.000 0.276 229 L C -0.468 176.414 176.870 0.019 0.000 1.014 229 L CA -1.072 53.786 54.840 0.030 0.000 0.815 229 L CB 1.531 43.628 42.059 0.064 0.000 1.268 229 L HN 0.437 nan 8.230 nan 0.000 0.428 230 L N 2.735 123.979 121.223 0.035 0.000 2.268 230 L HA 0.297 4.637 4.340 -0.000 0.000 0.289 230 L C -0.365 176.546 176.870 0.069 0.000 1.064 230 L CA -0.441 54.428 54.840 0.047 0.000 0.824 230 L CB 0.673 42.785 42.059 0.087 0.000 1.202 230 L HN 0.689 nan 8.230 nan 0.000 0.433 231 c N 4.117 122.743 118.600 0.044 0.000 2.595 231 c HA 0.225 4.795 4.570 -0.000 0.000 0.384 231 c C -0.586 173.532 174.090 0.045 0.000 1.289 231 c CA -0.945 55.405 56.329 0.034 0.000 2.372 231 c CB 0.401 42.914 42.510 0.005 0.000 2.593 231 c HN 0.600 nan 8.230 nan 0.000 0.639 232 P HA 0.002 nan 4.420 nan 0.000 0.245 232 P C 0.436 177.766 177.300 0.051 0.000 1.212 232 P CA 1.087 64.220 63.100 0.056 0.000 0.774 232 P CB -0.074 31.655 31.700 0.049 0.000 0.999 233 D N -0.608 119.810 120.400 0.030 0.000 2.339 233 D HA -0.051 4.589 4.640 -0.000 0.000 0.217 233 D C -0.145 176.180 176.300 0.041 0.000 1.050 233 D CA -0.381 53.637 54.000 0.030 0.000 0.856 233 D CB -1.290 39.515 40.800 0.009 0.000 0.922 233 D HN 0.097 nan 8.370 nan 0.000 0.518 234 N N -0.354 118.375 118.700 0.048 0.000 2.862 234 N HA -0.138 4.602 4.740 -0.000 0.000 0.246 234 N C -0.754 174.775 175.510 0.031 0.000 1.101 234 N CA 0.812 53.892 53.050 0.050 0.000 0.679 234 N CB -1.756 36.771 38.487 0.067 0.000 0.986 234 N HN 0.548 nan 8.380 nan 0.000 0.557 235 T N -2.915 111.651 114.554 0.019 0.000 2.888 235 T HA 0.682 5.032 4.350 -0.000 0.000 0.288 235 T C -0.332 174.365 174.700 -0.005 0.000 1.063 235 T CA -0.969 61.133 62.100 0.003 0.000 1.010 235 T CB 2.489 71.356 68.868 -0.002 0.000 1.214 235 T HN 0.186 nan 8.240 nan 0.000 0.533 236 R N 0.755 121.243 120.500 -0.020 0.000 2.388 236 R HA 0.510 4.850 4.340 -0.000 0.000 0.314 236 R C -0.327 175.960 176.300 -0.022 0.000 0.959 236 R CA -0.720 55.361 56.100 -0.031 0.000 0.851 236 R CB 1.240 31.501 30.300 -0.066 0.000 1.168 236 R HN 0.511 nan 8.270 nan 0.000 0.472 237 K N 3.039 123.434 120.400 -0.008 0.000 2.280 237 K HA 0.553 4.873 4.320 -0.000 0.000 0.234 237 K C -2.444 174.162 176.600 0.010 0.000 1.028 237 K CA -2.026 54.260 56.287 -0.003 0.000 0.882 237 K CB 1.581 34.079 32.500 -0.003 0.000 1.194 237 K HN 0.260 nan 8.250 nan 0.000 0.458 238 P HA 0.017 nan 4.420 nan 0.000 0.279 238 P C 1.009 178.357 177.300 0.079 0.000 1.282 238 P CA -0.336 62.787 63.100 0.038 0.000 0.788 238 P CB 0.371 32.095 31.700 0.039 0.000 1.139 239 V N -2.139 117.827 119.914 0.087 0.000 2.970 239 V HA -0.111 4.009 4.120 -0.000 0.000 0.260 239 V C 1.351 177.686 176.094 0.403 0.000 1.100 239 V CA 1.921 64.297 62.300 0.127 0.000 1.122 239 V CB -1.527 30.232 31.823 -0.108 0.000 0.721 239 V HN 0.500 nan 8.190 nan 0.000 0.483 240 D N -0.298 120.313 120.400 0.353 0.000 2.340 240 D HA -0.048 4.592 4.640 -0.000 0.000 0.220 240 D C 1.097 177.451 176.300 0.090 0.000 1.039 240 D CA 0.169 54.393 54.000 0.374 0.000 0.866 240 D CB -0.084 40.857 40.800 0.236 0.000 0.913 240 D HN 0.408 nan 8.370 nan 0.000 0.523 241 K N 0.967 121.402 120.400 0.058 0.000 2.681 241 K HA 0.133 4.453 4.320 -0.000 0.000 0.211 241 K C 0.989 177.515 176.600 -0.123 0.000 1.075 241 K CA -0.513 55.709 56.287 -0.108 0.000 1.141 241 K CB -0.588 31.880 32.500 -0.054 0.000 0.896 241 K HN 0.258 nan 8.250 nan 0.000 0.470 242 F N 0.454 120.388 119.950 -0.027 0.000 2.202 242 F HA -0.049 4.478 4.527 -0.000 0.000 0.301 242 F C 1.530 177.259 175.800 -0.118 0.000 1.082 242 F CA 0.794 58.761 58.000 -0.055 0.000 1.313 242 F CB -0.408 38.541 39.000 -0.085 0.000 1.024 242 F HN -0.126 nan 8.300 nan 0.000 0.495 243 K N 0.197 120.134 120.400 -0.773 0.000 2.280 243 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 243 K C 0.763 177.325 176.600 -0.064 0.000 1.047 243 K CA 1.490 57.439 56.287 -0.564 0.000 0.942 243 K CB -0.218 31.907 32.500 -0.625 0.000 0.739 243 K HN 0.431 nan 8.250 nan 0.000 0.457 244 D N -1.435 118.917 120.400 -0.081 0.000 2.479 244 D HA 0.014 4.654 4.640 -0.000 0.000 0.221 244 D C -0.153 176.068 176.300 -0.131 0.000 1.104 244 D CA 0.140 54.093 54.000 -0.079 0.000 0.849 244 D CB 0.479 41.227 40.800 -0.087 0.000 1.072 244 D HN 0.024 nan 8.370 nan 0.000 0.502 245 c N 4.004 122.582 118.600 -0.036 0.000 2.439 245 c HA 0.392 4.962 4.570 -0.000 0.000 0.298 245 c C -0.543 173.611 174.090 0.107 0.000 1.094 245 c CA -0.343 55.975 56.329 -0.018 0.000 1.609 245 c CB -1.598 40.925 42.510 0.022 0.000 1.723 245 c HN 0.340 nan 8.230 nan 0.000 0.423 246 H N 2.534 121.666 119.070 0.103 0.000 3.008 246 H HA 0.326 4.882 4.556 -0.000 0.000 0.354 246 H C -0.242 175.181 175.328 0.158 0.000 1.252 246 H CA -0.871 55.276 56.048 0.165 0.000 1.117 246 H CB 0.814 30.726 29.762 0.250 0.000 1.857 246 H HN 0.291 nan 8.280 nan 0.000 0.547 247 L N 0.118 121.536 121.223 0.324 0.000 2.270 247 L HA 0.370 4.710 4.340 -0.000 0.000 0.210 247 L C 0.803 177.816 176.870 0.237 0.000 1.104 247 L CA 1.075 56.050 54.840 0.225 0.000 0.804 247 L CB -0.010 42.175 42.059 0.210 0.000 0.937 247 L HN 0.792 nan 8.230 nan 0.000 0.450 248 A N -0.087 122.941 122.820 0.346 0.000 2.569 248 A HA 0.432 4.752 4.320 -0.000 0.000 0.292 248 A C -1.136 176.562 177.584 0.190 0.000 1.032 248 A CA -0.685 51.510 52.037 0.263 0.000 0.669 248 A CB 1.051 20.122 19.000 0.117 0.000 1.290 248 A HN 0.058 nan 8.150 nan 0.000 0.422 249 R N 1.134 121.666 120.500 0.053 0.000 2.255 249 R HA 0.644 4.984 4.340 -0.000 0.000 0.326 249 R C -0.820 175.351 176.300 -0.215 0.000 0.986 249 R CA -0.101 55.884 56.100 -0.192 0.000 0.847 249 R CB 0.878 31.037 30.300 -0.236 0.000 1.111 249 R HN 1.285 nan 8.270 nan 0.000 0.452 250 V N 1.745 121.455 119.914 -0.340 0.000 2.864 250 V HA 0.675 4.795 4.120 -0.000 0.000 0.314 250 V C -2.535 173.352 176.094 -0.344 0.000 1.073 250 V CA -2.793 59.294 62.300 -0.354 0.000 0.956 250 V CB 1.667 33.216 31.823 -0.457 0.000 1.023 250 V HN 0.707 nan 8.190 nan 0.000 0.435 251 P HA 0.182 nan 4.420 nan 0.000 0.271 251 P C 0.200 177.583 177.300 0.138 0.000 1.216 251 P CA 0.294 63.320 63.100 -0.124 0.000 0.771 251 P CB 1.044 32.528 31.700 -0.359 0.000 0.864 252 S N 2.824 118.720 115.700 0.327 0.000 2.580 252 S HA 0.028 4.498 4.470 -0.000 0.000 0.266 252 S C 0.218 175.245 174.600 0.712 0.000 1.354 252 S CA -0.222 58.346 58.200 0.614 0.000 1.008 252 S CB -0.462 62.893 63.200 0.260 0.000 0.898 252 S HN 0.471 nan 8.310 nan 0.000 0.555 253 H N 0.672 120.086 119.070 0.573 0.000 2.815 253 H HA 0.483 5.039 4.556 -0.000 0.000 0.350 253 H C 0.466 176.008 175.328 0.356 0.000 1.080 253 H CA 0.026 56.347 56.048 0.454 0.000 1.433 253 H CB 0.581 30.598 29.762 0.426 0.000 1.432 253 H HN 0.869 nan 8.280 nan 0.000 0.592 254 A N 2.911 125.943 122.820 0.353 0.000 2.469 254 A HA 0.475 4.795 4.320 -0.000 0.000 0.299 254 A C -0.720 176.984 177.584 0.199 0.000 1.098 254 A CA -0.735 51.427 52.037 0.209 0.000 0.737 254 A CB 1.331 20.236 19.000 -0.158 0.000 1.312 254 A HN 0.461 nan 8.150 nan 0.000 0.414 255 V N 1.572 121.625 119.914 0.231 0.000 2.498 255 V HA 0.454 4.574 4.120 -0.000 0.000 0.279 255 V C 0.377 176.489 176.094 0.030 0.000 1.048 255 V CA -0.188 62.223 62.300 0.185 0.000 0.967 255 V CB 0.923 32.919 31.823 0.289 0.000 0.988 255 V HN 1.013 nan 8.190 nan 0.000 0.473 256 V N 2.513 122.400 119.914 -0.046 0.000 2.667 256 V HA 1.063 5.183 4.120 -0.000 0.000 0.308 256 V C -0.039 175.995 176.094 -0.100 0.000 1.048 256 V CA -0.254 62.005 62.300 -0.067 0.000 0.928 256 V CB 1.406 33.198 31.823 -0.052 0.000 1.004 256 V HN 1.142 nan 8.190 nan 0.000 0.444 257 A N 3.904 126.684 122.820 -0.066 0.000 2.552 257 A HA 0.815 5.135 4.320 -0.000 0.000 0.288 257 A C -0.237 177.327 177.584 -0.034 0.000 1.193 257 A CA -1.260 50.737 52.037 -0.065 0.000 0.713 257 A CB 1.316 20.290 19.000 -0.043 0.000 1.305 257 A HN 0.906 nan 8.150 nan 0.000 0.424 258 R N 0.272 120.757 120.500 -0.024 0.000 2.594 258 R HA 0.270 4.610 4.340 -0.000 0.000 0.272 258 R C 0.995 177.295 176.300 0.000 0.000 1.074 258 R CA 0.603 56.700 56.100 -0.004 0.000 1.105 258 R CB 0.604 30.903 30.300 -0.002 0.000 1.008 258 R HN 0.813 nan 8.270 nan 0.000 0.472 259 S N 0.003 115.708 115.700 0.008 0.000 2.593 259 S HA 0.079 4.549 4.470 -0.000 0.000 0.217 259 S C 0.453 175.057 174.600 0.007 0.000 0.966 259 S CA -0.318 57.887 58.200 0.008 0.000 0.914 259 S CB 0.413 63.621 63.200 0.012 0.000 0.776 259 S HN 0.245 nan 8.310 nan 0.000 0.523 260 V N 2.914 122.832 119.914 0.007 0.000 2.567 260 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 260 V C -0.151 175.946 176.094 0.005 0.000 1.047 260 V CA -0.859 61.445 62.300 0.006 0.000 0.880 260 V CB 1.198 33.025 31.823 0.005 0.000 1.009 260 V HN 0.458 nan 8.190 nan 0.000 0.429 261 N N 3.263 121.966 118.700 0.006 0.000 2.738 261 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 261 N C 1.143 176.655 175.510 0.003 0.000 1.047 261 N CA 0.927 53.980 53.050 0.005 0.000 0.707 261 N CB -0.529 37.960 38.487 0.004 0.000 0.937 261 N HN 1.057 nan 8.380 nan 0.000 0.545 262 G N 0.019 108.822 108.800 0.004 0.000 2.777 262 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.211 262 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.211 262 G C 0.483 175.386 174.900 0.004 0.000 1.149 262 G CA 0.598 45.697 45.100 -0.001 0.000 0.785 262 G HN 0.511 nan 8.290 nan 0.000 0.536 263 K N 0.253 120.662 120.400 0.015 0.000 3.244 263 K HA -0.203 4.117 4.320 -0.000 0.000 0.270 263 K C 0.959 177.587 176.600 0.047 0.000 1.016 263 K CA 0.840 57.143 56.287 0.027 0.000 0.754 263 K CB -1.475 31.038 32.500 0.021 0.000 1.326 263 K HN 0.758 nan 8.250 nan 0.000 0.465 264 E N -0.609 119.621 120.200 0.050 0.000 2.482 264 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 264 E C 0.761 177.441 176.600 0.133 0.000 1.047 264 E CA 0.550 56.998 56.400 0.079 0.000 0.869 264 E CB 0.193 29.925 29.700 0.053 0.000 0.836 264 E HN 0.282 nan 8.360 nan 0.000 0.520 265 D N 1.195 121.664 120.400 0.115 0.000 2.216 265 D HA 0.068 4.708 4.640 -0.000 0.000 0.208 265 D C 1.978 178.375 176.300 0.160 0.000 0.960 265 D CA 1.233 55.326 54.000 0.156 0.000 0.861 265 D CB -0.066 40.797 40.800 0.106 0.000 0.985 265 D HN 0.284 nan 8.370 nan 0.000 0.493 266 A N 0.710 123.594 122.820 0.105 0.000 1.902 266 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 266 A C 2.300 179.941 177.584 0.095 0.000 1.181 266 A CA 0.820 52.903 52.037 0.076 0.000 0.623 266 A CB -0.667 18.361 19.000 0.048 0.000 0.818 266 A HN 0.180 nan 8.150 nan 0.000 0.443 267 I N -1.796 118.854 120.570 0.133 0.000 2.226 267 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 267 I C 2.530 178.774 176.117 0.212 0.000 1.100 267 I CA 1.366 62.775 61.300 0.182 0.000 1.374 267 I CB -0.290 37.810 38.000 0.167 0.000 1.057 267 I HN 0.721 nan 8.210 nan 0.000 0.413 268 W N 2.195 123.523 121.300 0.047 0.000 2.388 268 W HA -0.171 4.489 4.660 -0.000 0.000 0.294 268 W C 2.013 178.552 176.519 0.034 0.000 1.212 268 W CA 1.450 58.813 57.345 0.031 0.000 1.271 268 W CB -0.262 29.219 29.460 0.034 0.000 1.126 268 W HN 0.202 nan 8.180 nan 0.000 0.535 269 N N 0.732 119.386 118.700 -0.076 0.000 2.244 269 N HA -0.212 4.528 4.740 -0.000 0.000 0.183 269 N C 1.793 177.203 175.510 -0.167 0.000 1.016 269 N CA 1.403 54.367 53.050 -0.144 0.000 0.866 269 N CB -0.416 38.067 38.487 -0.006 0.000 0.980 269 N HN 0.060 nan 8.380 nan 0.000 0.430 270 L N 0.750 121.914 121.223 -0.099 0.000 2.109 270 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 270 L C 1.576 178.396 176.870 -0.084 0.000 1.086 270 L CA 1.428 56.229 54.840 -0.065 0.000 0.760 270 L CB -0.344 41.702 42.059 -0.022 0.000 0.910 270 L HN 0.136 nan 8.230 nan 0.000 0.437 271 L N -0.695 120.390 121.223 -0.229 0.000 2.109 271 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 271 L C 2.827 179.426 176.870 -0.450 0.000 1.086 271 L CA 1.087 55.668 54.840 -0.432 0.000 0.760 271 L CB -0.534 41.072 42.059 -0.755 0.000 0.910 271 L HN 0.285 nan 8.230 nan 0.000 0.437 272 R N -0.021 120.061 120.500 -0.697 0.000 2.075 272 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 272 R C 2.278 178.450 176.300 -0.214 0.000 1.126 272 R CA 1.369 57.147 56.100 -0.537 0.000 0.963 272 R CB 0.004 29.895 30.300 -0.682 0.000 0.858 272 R HN 0.425 nan 8.270 nan 0.000 0.435 273 Q N -0.824 118.872 119.800 -0.174 0.000 2.187 273 Q HA -0.015 4.325 4.340 -0.000 0.000 0.199 273 Q C 1.970 177.956 176.000 -0.023 0.000 0.957 273 Q CA 1.117 56.869 55.803 -0.086 0.000 0.857 273 Q CB 0.158 28.855 28.738 -0.069 0.000 0.929 273 Q HN 0.368 nan 8.270 nan 0.000 0.453 274 A N 0.918 123.777 122.820 0.066 0.000 1.930 274 A HA -0.239 4.080 4.320 -0.000 0.000 0.217 274 A C 1.947 179.594 177.584 0.106 0.000 1.175 274 A CA 1.450 53.636 52.037 0.248 0.000 0.627 274 A CB -0.453 18.793 19.000 0.409 0.000 0.815 274 A HN 0.379 nan 8.150 nan 0.000 0.443 275 Q N -0.602 119.228 119.800 0.050 0.000 2.123 275 Q HA -0.182 4.158 4.340 -0.000 0.000 0.199 275 Q C 1.960 177.960 176.000 0.000 0.000 0.966 275 Q CA 1.624 57.463 55.803 0.060 0.000 0.845 275 Q CB -0.109 28.741 28.738 0.187 0.000 0.907 275 Q HN 0.782 nan 8.270 nan 0.000 0.439 276 E N -0.176 119.999 120.200 -0.042 0.000 2.046 276 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 276 E C 1.886 178.392 176.600 -0.157 0.000 0.982 276 E CA 0.930 57.284 56.400 -0.077 0.000 0.800 276 E CB 0.300 29.953 29.700 -0.078 0.000 0.756 276 E HN 0.171 nan 8.360 nan 0.000 0.449 277 K N -0.446 119.786 120.400 -0.279 0.000 2.137 277 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 277 K C 0.637 176.784 176.600 -0.756 0.000 1.052 277 K CA 0.686 56.611 56.287 -0.604 0.000 0.961 277 K CB 0.268 32.221 32.500 -0.913 0.000 0.741 277 K HN 0.146 nan 8.250 nan 0.000 0.452 278 F N 0.480 120.434 119.950 0.006 0.000 2.881 278 F HA 0.306 4.833 4.527 -0.000 0.000 0.343 278 F C 1.104 176.796 175.800 -0.180 0.000 1.233 278 F CA -0.873 57.104 58.000 -0.040 0.000 1.262 278 F CB 0.294 39.344 39.000 0.085 0.000 0.980 278 F HN -0.122 nan 8.300 nan 0.000 0.506 279 G N -0.105 108.685 108.800 -0.016 0.000 2.531 279 G HA2 0.124 4.084 3.960 -0.000 0.000 0.253 279 G HA3 0.124 4.084 3.960 -0.000 0.000 0.253 279 G C -0.369 174.558 174.900 0.045 0.000 1.439 279 G CA -0.669 44.437 45.100 0.010 0.000 1.056 279 G HN 0.036 nan 8.290 nan 0.000 0.555 280 K N 1.047 121.504 120.400 0.096 0.000 2.402 280 K HA 0.064 4.383 4.320 -0.000 0.000 0.285 280 K C -0.487 176.123 176.600 0.016 0.000 1.054 280 K CA 0.397 56.714 56.287 0.050 0.000 1.001 280 K CB 0.056 32.571 32.500 0.026 0.000 0.946 280 K HN 0.468 nan 8.250 nan 0.000 0.473 281 D N 2.972 123.377 120.400 0.008 0.000 2.945 281 D HA -0.175 4.465 4.640 -0.000 0.000 0.225 281 D C 0.380 176.681 176.300 0.003 0.000 1.158 281 D CA 0.839 54.841 54.000 0.004 0.000 0.805 281 D CB -0.392 40.407 40.800 -0.002 0.000 1.098 281 D HN 0.645 nan 8.370 nan 0.000 0.426 282 K N -0.426 119.977 120.400 0.006 0.000 2.161 282 K HA 0.113 4.433 4.320 -0.000 0.000 0.205 282 K C 1.165 177.772 176.600 0.011 0.000 1.035 282 K CA 0.354 56.636 56.287 -0.009 0.000 0.970 282 K CB 0.254 32.729 32.500 -0.042 0.000 0.866 282 K HN 0.146 nan 8.250 nan 0.000 0.461 283 S N 0.992 116.734 115.700 0.071 0.000 2.568 283 S HA 0.367 4.837 4.470 -0.000 0.000 0.302 283 S C -2.253 172.421 174.600 0.124 0.000 1.082 283 S CA -1.629 56.653 58.200 0.137 0.000 1.009 283 S CB 1.677 65.079 63.200 0.337 0.000 1.069 283 S HN -0.082 nan 8.310 nan 0.000 0.500 284 P HA 0.270 nan 4.420 nan 0.000 0.264 284 P C 0.561 177.916 177.300 0.091 0.000 1.259 284 P CA -0.006 63.139 63.100 0.074 0.000 0.841 284 P CB 0.346 32.079 31.700 0.055 0.000 1.232 285 K N -0.640 119.849 120.400 0.148 0.000 2.128 285 K HA 0.149 4.469 4.320 -0.000 0.000 0.202 285 K C 0.458 177.166 176.600 0.180 0.000 1.050 285 K CA 0.633 57.010 56.287 0.149 0.000 0.966 285 K CB -0.058 32.544 32.500 0.170 0.000 0.759 285 K HN 0.178 nan 8.250 nan 0.000 0.454 286 F N 0.904 120.845 119.950 -0.015 0.000 2.578 286 F HA 0.306 4.833 4.527 -0.000 0.000 0.311 286 F C -1.537 174.222 175.800 -0.067 0.000 1.094 286 F CA -0.998 56.892 58.000 -0.183 0.000 0.923 286 F CB 1.803 40.421 39.000 -0.637 0.000 1.230 286 F HN -0.230 nan 8.300 nan 0.000 0.450 287 Q N 4.939 124.200 119.800 -0.898 0.000 2.325 287 Q HA 0.386 4.726 4.340 -0.000 0.000 0.270 287 Q C 0.049 175.326 176.000 -1.203 0.000 1.020 287 Q CA -0.524 54.858 55.803 -0.703 0.000 0.785 287 Q CB 2.243 30.756 28.738 -0.375 0.000 1.259 287 Q HN 0.771 nan 8.270 nan 0.000 0.452 288 L N 1.930 122.554 121.223 -0.999 0.000 2.240 288 L HA 0.148 4.488 4.340 -0.000 0.000 0.211 288 L C -0.039 176.281 176.870 -0.917 0.000 1.106 288 L CA 1.550 55.719 54.840 -1.118 0.000 0.793 288 L CB 0.258 41.598 42.059 -1.198 0.000 0.927 288 L HN 0.643 nan 8.230 nan 0.000 0.446 289 F N -0.586 119.186 119.950 -0.296 0.000 2.923 289 F HA 0.620 5.147 4.527 -0.000 0.000 0.314 289 F C 0.827 176.536 175.800 -0.152 0.000 1.196 289 F CA -0.696 57.197 58.000 -0.179 0.000 1.320 289 F CB -0.203 38.686 39.000 -0.185 0.000 0.953 289 F HN -0.059 nan 8.300 nan 0.000 0.505 290 G N -0.808 107.939 108.800 -0.088 0.000 2.672 290 G HA2 0.670 4.630 3.960 -0.000 0.000 0.292 290 G HA3 0.670 4.630 3.960 -0.000 0.000 0.292 290 G C -1.208 173.638 174.900 -0.090 0.000 1.375 290 G CA -0.717 44.338 45.100 -0.075 0.000 0.890 290 G HN 0.031 nan 8.290 nan 0.000 0.476 291 S N -0.147 115.526 115.700 -0.046 0.000 2.618 291 S HA 0.764 5.234 4.470 -0.000 0.000 0.277 291 S C -2.815 171.777 174.600 -0.013 0.000 1.138 291 S CA -0.820 57.365 58.200 -0.026 0.000 0.844 291 S CB 1.995 65.197 63.200 0.004 0.000 1.127 291 S HN 0.566 nan 8.310 nan 0.000 0.474 292 P HA 0.369 nan 4.420 nan 0.000 0.274 292 P C -0.703 176.604 177.300 0.012 0.000 1.231 292 P CA -0.430 62.675 63.100 0.009 0.000 0.790 292 P CB 0.357 32.069 31.700 0.019 0.000 0.951 293 S N 0.845 116.552 115.700 0.012 0.000 2.546 293 S HA 0.318 4.788 4.470 -0.000 0.000 0.290 293 S C 1.413 176.024 174.600 0.017 0.000 1.262 293 S CA 1.352 59.560 58.200 0.014 0.000 1.083 293 S CB -0.826 62.381 63.200 0.013 0.000 0.859 293 S HN 0.877 nan 8.310 nan 0.000 0.495 294 G N 3.181 111.994 108.800 0.021 0.000 2.213 294 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.226 294 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.226 294 G C -0.123 174.794 174.900 0.028 0.000 0.992 294 G CA -0.361 44.753 45.100 0.023 0.000 0.632 294 G HN 0.584 nan 8.290 nan 0.000 0.511 295 Q N -0.019 119.799 119.800 0.029 0.000 2.351 295 Q HA 0.733 5.073 4.340 -0.000 0.000 0.273 295 Q C -0.447 175.577 176.000 0.041 0.000 1.077 295 Q CA -0.456 55.368 55.803 0.036 0.000 0.843 295 Q CB 2.064 30.820 28.738 0.030 0.000 1.367 295 Q HN 0.250 nan 8.270 nan 0.000 0.449 296 K N 1.476 121.908 120.400 0.054 0.000 2.464 296 K HA 0.217 4.537 4.320 -0.000 0.000 0.253 296 K C -1.174 175.464 176.600 0.064 0.000 0.933 296 K CA -0.543 55.777 56.287 0.055 0.000 0.801 296 K CB 1.621 34.159 32.500 0.064 0.000 1.271 296 K HN 0.616 nan 8.250 nan 0.000 0.430 297 D N 2.087 122.526 120.400 0.064 0.000 2.890 297 D HA -0.226 4.414 4.640 -0.000 0.000 0.226 297 D C -0.274 176.071 176.300 0.074 0.000 1.207 297 D CA 0.747 54.799 54.000 0.088 0.000 0.764 297 D CB -1.129 39.744 40.800 0.122 0.000 0.948 297 D HN 0.318 nan 8.370 nan 0.000 0.404 298 L N 0.515 121.765 121.223 0.045 0.000 2.305 298 L HA 0.290 4.630 4.340 -0.000 0.000 0.281 298 L C 2.062 178.903 176.870 -0.049 0.000 1.085 298 L CA -0.710 54.136 54.840 0.010 0.000 0.813 298 L CB 0.873 42.936 42.059 0.006 0.000 1.157 298 L HN 0.287 nan 8.230 nan 0.000 0.436 299 L N 0.977 122.124 121.223 -0.128 0.000 3.888 299 L HA -0.354 3.986 4.340 -0.000 0.000 0.362 299 L C -0.240 176.217 176.870 -0.688 0.000 0.963 299 L CA 1.569 56.144 54.840 -0.441 0.000 2.926 299 L CB -1.189 40.423 42.059 -0.746 0.000 0.851 299 L HN 0.443 nan 8.230 nan 0.000 0.728 300 F N -1.389 118.650 119.950 0.147 0.000 2.675 300 F HA 0.563 5.090 4.527 -0.000 0.000 0.324 300 F C 0.421 176.353 175.800 0.219 0.000 1.106 300 F CA -1.016 57.145 58.000 0.267 0.000 0.970 300 F CB 0.671 39.891 39.000 0.367 0.000 1.385 300 F HN -0.271 nan 8.300 nan 0.000 0.489 301 K N 1.304 121.959 120.400 0.425 0.000 2.350 301 K HA 0.114 4.434 4.320 -0.000 0.000 0.279 301 K C -1.030 175.657 176.600 0.145 0.000 1.027 301 K CA -0.191 56.224 56.287 0.213 0.000 0.969 301 K CB 0.530 33.106 32.500 0.126 0.000 0.954 301 K HN 0.518 nan 8.250 nan 0.000 0.474 302 D N 1.218 121.657 120.400 0.064 0.000 2.390 302 D HA 0.009 4.649 4.640 -0.000 0.000 0.249 302 D C 0.161 176.429 176.300 -0.053 0.000 1.144 302 D CA 0.463 54.483 54.000 0.033 0.000 0.880 302 D CB 0.597 41.401 40.800 0.007 0.000 1.182 302 D HN 0.508 nan 8.370 nan 0.000 0.451 303 S N -0.851 114.823 115.700 -0.044 0.000 3.586 303 S HA -0.157 4.313 4.470 -0.000 0.000 0.309 303 S C 0.285 174.766 174.600 -0.199 0.000 1.195 303 S CA 0.544 58.677 58.200 -0.111 0.000 0.895 303 S CB -1.666 61.473 63.200 -0.102 0.000 0.983 303 S HN 0.771 nan 8.310 nan 0.000 0.563 304 A N 1.088 123.699 122.820 -0.350 0.000 2.302 304 A HA 0.766 5.086 4.320 -0.000 0.000 0.285 304 A C 1.215 178.276 177.584 -0.873 0.000 1.105 304 A CA -0.206 51.514 52.037 -0.528 0.000 0.816 304 A CB 0.285 18.811 19.000 -0.790 0.000 1.067 304 A HN 0.976 nan 8.150 nan 0.000 0.489 305 I N -1.161 119.016 120.570 -0.656 0.000 4.018 305 I HA 0.557 4.727 4.170 -0.000 0.000 0.337 305 I C 0.539 176.409 176.117 -0.412 0.000 1.327 305 I CA 0.381 61.413 61.300 -0.446 0.000 1.100 305 I CB -0.217 37.650 38.000 -0.221 0.000 1.025 305 I HN 0.759 nan 8.210 nan 0.000 0.396 306 G N 1.042 109.415 108.800 -0.712 0.000 2.333 306 G HA2 0.342 4.302 3.960 -0.000 0.000 0.288 306 G HA3 0.342 4.302 3.960 -0.000 0.000 0.288 306 G C -1.816 172.700 174.900 -0.641 0.000 1.286 306 G CA -0.746 44.081 45.100 -0.455 0.000 0.865 306 G HN 0.049 nan 8.290 nan 0.000 0.506 307 F N -0.106 119.896 119.950 0.087 0.000 2.598 307 F HA 0.856 5.383 4.527 -0.000 0.000 0.327 307 F C 0.577 176.574 175.800 0.328 0.000 1.057 307 F CA -0.836 57.288 58.000 0.207 0.000 0.957 307 F CB 2.646 41.830 39.000 0.307 0.000 1.278 307 F HN 0.467 nan 8.300 nan 0.000 0.484 308 S N 0.944 116.941 115.700 0.496 0.000 2.614 308 S HA 0.443 4.913 4.470 -0.000 0.000 0.288 308 S C -0.856 173.788 174.600 0.073 0.000 1.137 308 S CA -0.724 57.635 58.200 0.265 0.000 0.992 308 S CB 1.023 64.301 63.200 0.130 0.000 1.026 308 S HN 0.651 nan 8.310 nan 0.000 0.486 309 R N 3.081 123.385 120.500 -0.328 0.000 2.442 309 R HA 0.394 4.734 4.340 -0.000 0.000 0.291 309 R C -0.688 175.472 176.300 -0.233 0.000 1.069 309 R CA -0.220 55.528 56.100 -0.586 0.000 1.022 309 R CB 0.450 30.071 30.300 -1.131 0.000 0.976 309 R HN 0.487 nan 8.270 nan 0.000 0.443 310 V N 7.341 127.169 119.914 -0.144 0.000 2.583 310 V HA 0.199 4.319 4.120 -0.000 0.000 0.287 310 V C -1.871 174.177 176.094 -0.076 0.000 1.051 310 V CA -1.553 60.725 62.300 -0.037 0.000 1.010 310 V CB 1.205 33.029 31.823 0.002 0.000 0.988 310 V HN 0.809 nan 8.190 nan 0.000 0.478 311 P HA 0.275 nan 4.420 nan 0.000 0.272 311 P C -2.586 174.699 177.300 -0.025 0.000 1.223 311 P CA -1.140 61.935 63.100 -0.042 0.000 0.784 311 P CB -0.098 31.592 31.700 -0.017 0.000 0.923 312 P HA 0.197 nan 4.420 nan 0.000 0.272 312 P C -0.344 176.956 177.300 -0.000 0.000 1.230 312 P CA -0.182 62.909 63.100 -0.015 0.000 0.788 312 P CB 0.351 32.041 31.700 -0.017 0.000 0.949 313 R N -1.029 119.474 120.500 0.005 0.000 3.656 313 R HA -0.147 4.193 4.340 -0.000 0.000 0.297 313 R C -0.513 175.801 176.300 0.024 0.000 1.166 313 R CA 0.330 56.438 56.100 0.013 0.000 0.799 313 R CB -2.697 27.610 30.300 0.011 0.000 1.285 313 R HN 0.450 nan 8.270 nan 0.000 0.477 314 I N 1.745 122.333 120.570 0.030 0.000 2.389 314 I HA 0.191 4.361 4.170 -0.000 0.000 0.288 314 I C 0.563 176.714 176.117 0.057 0.000 0.999 314 I CA -0.859 60.472 61.300 0.051 0.000 1.129 314 I CB 1.253 39.296 38.000 0.071 0.000 1.288 314 I HN 0.094 nan 8.210 nan 0.000 0.444 315 D N 3.794 124.234 120.400 0.066 0.000 2.539 315 D HA 0.192 4.832 4.640 -0.000 0.000 0.280 315 D C 1.099 177.460 176.300 0.101 0.000 1.208 315 D CA -0.459 53.581 54.000 0.067 0.000 1.088 315 D CB 0.310 41.149 40.800 0.065 0.000 1.149 315 D HN 0.431 nan 8.370 nan 0.000 0.596 316 S N -1.026 114.735 115.700 0.102 0.000 2.370 316 S HA -0.093 4.377 4.470 -0.000 0.000 0.226 316 S C 2.126 176.803 174.600 0.129 0.000 1.033 316 S CA 1.099 59.384 58.200 0.143 0.000 1.011 316 S CB -1.325 61.961 63.200 0.143 0.000 0.852 316 S HN 0.743 nan 8.310 nan 0.000 0.457 317 G N 1.413 110.278 108.800 0.108 0.000 2.408 317 G HA2 0.014 3.974 3.960 -0.000 0.000 0.217 317 G HA3 0.014 3.974 3.960 -0.000 0.000 0.217 317 G C 1.406 176.259 174.900 -0.078 0.000 1.150 317 G CA 0.581 45.688 45.100 0.011 0.000 0.776 317 G HN 0.476 nan 8.290 nan 0.000 0.542 318 L N -1.185 120.052 121.223 0.024 0.000 2.240 318 L HA 0.094 4.434 4.340 -0.000 0.000 0.211 318 L C 2.464 179.337 176.870 0.006 0.000 1.106 318 L CA 0.484 55.334 54.840 0.016 0.000 0.793 318 L CB -0.187 41.900 42.059 0.048 0.000 0.927 318 L HN 0.303 nan 8.230 nan 0.000 0.446 319 Y N 0.494 120.760 120.300 -0.057 0.000 2.184 319 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 319 Y C 2.214 178.067 175.900 -0.078 0.000 1.129 319 Y CA 1.392 59.469 58.100 -0.039 0.000 1.144 319 Y CB -0.138 38.324 38.460 0.002 0.000 0.995 319 Y HN -0.016 nan 8.280 nan 0.000 0.513 320 L N 0.145 121.259 121.223 -0.181 0.000 2.265 320 L HA 0.026 4.366 4.340 -0.000 0.000 0.215 320 L C 1.091 177.755 176.870 -0.344 0.000 1.117 320 L CA 0.866 55.516 54.840 -0.316 0.000 0.782 320 L CB -1.145 40.622 42.059 -0.487 0.000 0.914 320 L HN 0.490 nan 8.230 nan 0.000 0.441 321 G N -0.402 108.214 108.800 -0.306 0.000 2.712 321 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 321 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 321 G C -0.193 174.653 174.900 -0.090 0.000 1.181 321 G CA -0.380 44.615 45.100 -0.175 0.000 0.762 321 G HN 0.276 nan 8.290 nan 0.000 0.641 322 S N 0.494 116.195 115.700 0.001 0.000 2.474 322 S HA 0.691 5.161 4.470 -0.000 0.000 0.276 322 S C 1.181 175.848 174.600 0.111 0.000 1.227 322 S CA 0.721 58.981 58.200 0.099 0.000 1.050 322 S CB 1.381 64.618 63.200 0.061 0.000 0.939 322 S HN 2.743 nan 8.310 nan 0.000 0.490 323 G N 2.115 111.033 108.800 0.197 0.000 2.245 323 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.116 323 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.116 323 G C -0.624 174.404 174.900 0.214 0.000 1.054 323 G CA -0.237 44.944 45.100 0.135 0.000 0.728 323 G HN 1.551 nan 8.290 nan 0.000 0.483 324 Y N 0.311 120.633 120.300 0.037 0.000 2.345 324 Y HA 0.714 5.264 4.550 -0.000 0.000 0.331 324 Y C 0.478 176.474 175.900 0.160 0.000 0.959 324 Y CA -2.927 55.231 58.100 0.097 0.000 1.204 324 Y CB 0.007 38.526 38.460 0.099 0.000 1.135 324 Y HN 1.505 nan 8.280 nan 0.000 0.477 325 F N 0.000 119.885 119.950 -0.109 0.000 2.286 325 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 325 F CA 0.000 57.896 58.000 -0.174 0.000 1.383 325 F CB 0.000 38.892 39.000 -0.180 0.000 1.145 325 F HN 0.000 nan 8.300 nan 0.000 0.574