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 1p5h_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGWLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGDSN SGMHLMIGIL AALEMRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.542 174.700 -0.263 0.000 1.109 2 T CA 0.000 62.043 62.100 -0.095 0.000 1.349 2 T CB 0.000 68.825 68.868 -0.072 0.000 0.612 3 K N 1.915 122.087 120.400 -0.379 0.000 2.182 3 K HA 0.483 4.804 4.320 0.003 0.000 0.262 3 K C -2.150 174.094 176.600 -0.593 0.000 0.957 3 K CA -2.343 53.482 56.287 -0.769 0.000 0.842 3 K CB 2.045 34.205 32.500 -0.567 0.000 1.099 3 K HN 0.055 nan 8.250 nan 0.000 0.438 4 P HA -0.153 nan 4.420 nan 0.000 0.216 4 P C 0.362 177.513 177.300 -0.247 0.000 1.153 4 P CA 1.304 64.154 63.100 -0.417 0.000 0.858 4 P CB 0.253 31.695 31.700 -0.430 0.000 0.789 5 L N -1.429 119.655 121.223 -0.232 0.000 2.872 5 L HA 0.215 4.556 4.340 0.003 0.000 0.245 5 L C 0.072 176.874 176.870 -0.114 0.000 1.211 5 L CA -0.452 54.308 54.840 -0.132 0.000 1.013 5 L CB -0.366 41.636 42.059 -0.096 0.000 1.326 5 L HN -0.154 nan 8.230 nan 0.000 0.525 6 D N 1.458 121.774 120.400 -0.140 0.000 2.458 6 D HA 0.225 4.866 4.640 0.003 0.000 0.243 6 D C 1.276 177.533 176.300 -0.072 0.000 1.146 6 D CA 1.500 55.437 54.000 -0.104 0.000 0.877 6 D CB 1.407 42.139 40.800 -0.113 0.000 1.176 6 D HN 0.374 nan 8.370 nan 0.000 0.461 7 G N 2.439 111.206 108.800 -0.056 0.000 2.195 7 G HA2 -0.228 3.734 3.960 0.003 0.000 0.246 7 G HA3 -0.228 3.734 3.960 0.003 0.000 0.246 7 G C 0.318 175.193 174.900 -0.041 0.000 0.984 7 G CA -0.406 44.668 45.100 -0.043 0.000 0.633 7 G HN 0.478 nan 8.290 nan 0.000 0.525 8 I N 1.927 122.470 120.570 -0.045 0.000 2.301 8 I HA 0.275 4.446 4.170 0.003 0.000 0.292 8 I C 0.175 176.269 176.117 -0.039 0.000 1.046 8 I CA -1.228 60.047 61.300 -0.040 0.000 1.282 8 I CB 0.802 38.778 38.000 -0.040 0.000 1.409 8 I HN 0.192 nan 8.210 nan 0.000 0.484 9 N N 7.193 125.872 118.700 -0.036 0.000 2.434 9 N HA 0.264 5.006 4.740 0.003 0.000 0.272 9 N C -1.192 174.294 175.510 -0.039 0.000 1.040 9 N CA -0.155 52.871 53.050 -0.039 0.000 0.956 9 N CB 1.471 39.936 38.487 -0.036 0.000 1.108 9 N HN 0.257 nan 8.380 nan 0.000 0.481 10 V N 4.649 124.532 119.914 -0.050 0.000 2.409 10 V HA 0.336 4.458 4.120 0.003 0.000 0.291 10 V C -0.138 175.905 176.094 -0.085 0.000 1.020 10 V CA -0.928 61.340 62.300 -0.052 0.000 0.848 10 V CB 1.689 33.482 31.823 -0.050 0.000 0.990 10 V HN 0.538 nan 8.190 nan 0.000 0.430 11 L N 4.714 125.886 121.223 -0.085 0.000 2.264 11 L HA 0.532 4.874 4.340 0.003 0.000 0.287 11 L C -0.633 176.100 176.870 -0.228 0.000 1.039 11 L CA 0.204 54.937 54.840 -0.179 0.000 0.829 11 L CB 1.083 43.080 42.059 -0.104 0.000 1.211 11 L HN 0.745 nan 8.230 nan 0.000 0.427 12 D N 3.914 124.118 120.400 -0.327 0.000 2.461 12 D HA 0.198 4.839 4.640 0.003 0.000 0.240 12 D C 0.281 176.404 176.300 -0.296 0.000 1.094 12 D CA -0.318 53.552 54.000 -0.216 0.000 0.868 12 D CB 0.509 41.226 40.800 -0.138 0.000 1.062 12 D HN 0.297 nan 8.370 nan 0.000 0.530 13 F N 1.079 120.965 119.950 -0.107 0.000 2.765 13 F HA 0.095 4.624 4.527 0.003 0.000 0.302 13 F C 1.505 177.162 175.800 -0.238 0.000 1.111 13 F CA -0.194 57.718 58.000 -0.146 0.000 1.359 13 F CB -0.016 38.835 39.000 -0.249 0.000 1.097 13 F HN 0.185 nan 8.300 nan 0.000 0.577 14 T N -0.795 113.711 114.554 -0.080 0.000 2.910 14 T HA 0.325 4.676 4.350 0.003 0.000 0.293 14 T C -0.274 174.347 174.700 -0.131 0.000 1.015 14 T CA -0.544 61.419 62.100 -0.228 0.000 1.094 14 T CB 0.972 69.722 68.868 -0.198 0.000 0.968 14 T HN 0.304 nan 8.240 nan 0.000 0.521 15 H N -0.198 118.807 119.070 -0.108 0.000 2.907 15 H HA 0.735 5.292 4.556 0.003 0.000 0.361 15 H C 0.322 175.572 175.328 -0.130 0.000 1.194 15 H CA -0.929 55.053 56.048 -0.110 0.000 1.152 15 H CB 0.790 30.488 29.762 -0.106 0.000 1.867 15 H HN 0.654 nan 8.280 nan 0.000 0.561 16 V N -0.908 118.936 119.914 -0.117 0.000 0.689 16 V HA -0.370 3.752 4.120 0.003 0.000 0.092 16 V C 1.487 177.394 176.094 -0.311 0.000 0.810 16 V CA 1.632 63.810 62.300 -0.202 0.000 3.104 16 V CB -1.635 30.187 31.823 -0.001 0.000 0.208 16 V HN 0.964 nan 8.190 nan 0.000 0.126 17 Q N -0.900 118.762 119.800 -0.230 0.000 2.619 17 Q HA 0.438 4.780 4.340 0.003 0.000 0.230 17 Q C 1.932 177.840 176.000 -0.152 0.000 0.871 17 Q CA 1.094 56.680 55.803 -0.362 0.000 0.934 17 Q CB 0.582 29.136 28.738 -0.308 0.000 1.183 17 Q HN 0.981 nan 8.270 nan 0.000 0.631 18 A N 0.933 123.710 122.820 -0.072 0.000 1.841 18 A HA -0.112 4.210 4.320 0.003 0.000 0.216 18 A C 2.149 179.716 177.584 -0.029 0.000 1.199 18 A CA 1.987 54.010 52.037 -0.024 0.000 0.621 18 A CB -1.623 17.358 19.000 -0.030 0.000 0.835 18 A HN 0.571 nan 8.150 nan 0.000 0.445 19 G N -0.135 108.616 108.800 -0.081 0.000 2.459 19 G HA2 -0.171 3.790 3.960 0.003 0.000 0.217 19 G HA3 -0.171 3.790 3.960 0.003 0.000 0.217 19 G C -0.269 174.595 174.900 -0.060 0.000 1.183 19 G CA 1.375 46.423 45.100 -0.087 0.000 0.776 19 G HN 0.495 nan 8.290 nan 0.000 0.552 20 P HA -0.053 nan 4.420 nan 0.000 0.216 20 P C 2.149 179.482 177.300 0.055 0.000 1.150 20 P CA 1.912 64.997 63.100 -0.024 0.000 0.837 20 P CB -0.113 31.560 31.700 -0.044 0.000 0.786 21 A N -1.074 121.832 122.820 0.144 0.000 1.902 21 A HA -0.249 4.072 4.320 0.003 0.000 0.217 21 A C 2.472 180.069 177.584 0.021 0.000 1.181 21 A CA 1.796 53.940 52.037 0.178 0.000 0.623 21 A CB -1.828 17.332 19.000 0.267 0.000 0.818 21 A HN 0.317 nan 8.150 nan 0.000 0.443 22 C N -0.044 119.268 119.300 0.018 0.000 2.436 22 C HA -0.127 4.334 4.460 0.003 0.000 0.277 22 C C 3.220 178.187 174.990 -0.038 0.000 1.241 22 C CA 2.492 61.510 59.018 0.000 0.000 1.721 22 C CB -1.450 26.291 27.740 0.002 0.000 2.043 22 C HN 0.738 nan 8.230 nan 0.000 0.472 23 T N -1.126 113.396 114.554 -0.054 0.000 2.867 23 T HA -0.247 4.105 4.350 0.003 0.000 0.268 23 T C 1.895 176.522 174.700 -0.121 0.000 1.057 23 T CA 1.933 63.989 62.100 -0.073 0.000 1.136 23 T CB -0.739 68.087 68.868 -0.070 0.000 0.874 23 T HN 0.828 nan 8.240 nan 0.000 0.466 24 Q N -0.198 119.493 119.800 -0.182 0.000 2.084 24 Q HA -0.094 4.247 4.340 0.003 0.000 0.202 24 Q C 2.312 177.959 176.000 -0.589 0.000 0.978 24 Q CA 1.447 57.029 55.803 -0.369 0.000 0.844 24 Q CB -0.245 28.231 28.738 -0.438 0.000 0.898 24 Q HN 0.483 nan 8.270 nan 0.000 0.426 25 M N 0.024 119.385 119.600 -0.399 0.000 2.132 25 M HA -0.066 4.415 4.480 0.003 0.000 0.263 25 M C 1.829 178.127 176.300 -0.004 0.000 1.065 25 M CA 1.600 56.757 55.300 -0.238 0.000 1.122 25 M CB -0.122 32.478 32.600 0.000 0.000 1.365 25 M HN 0.285 nan 8.290 nan 0.000 0.411 26 M N -1.049 118.536 119.600 -0.025 0.000 2.108 26 M HA -0.117 4.365 4.480 0.003 0.000 0.261 26 M C 2.124 178.437 176.300 0.021 0.000 1.066 26 M CA 1.744 57.046 55.300 0.003 0.000 1.107 26 M CB -1.196 31.390 32.600 -0.024 0.000 1.356 26 M HN 0.494 nan 8.290 nan 0.000 0.406 27 G N -0.015 108.784 108.800 -0.002 0.000 2.442 27 G HA2 -0.200 3.762 3.960 0.003 0.000 0.219 27 G HA3 -0.200 3.762 3.960 0.003 0.000 0.219 27 G C 1.164 176.210 174.900 0.244 0.000 1.141 27 G CA 0.536 45.677 45.100 0.068 0.000 0.763 27 G HN 0.286 nan 8.290 nan 0.000 0.554 28 F N 0.634 120.620 119.950 0.061 0.000 2.269 28 F HA 0.139 4.667 4.527 0.003 0.000 0.301 28 F C 2.295 178.191 175.800 0.160 0.000 1.082 28 F CA 0.105 58.171 58.000 0.109 0.000 1.360 28 F CB -0.459 38.623 39.000 0.136 0.000 1.041 28 F HN 0.074 nan 8.300 nan 0.000 0.512 29 L N -1.142 120.258 121.223 0.293 0.000 2.629 29 L HA 0.269 4.610 4.340 0.003 0.000 0.230 29 L C 1.622 178.427 176.870 -0.108 0.000 1.151 29 L CA 0.731 55.632 54.840 0.102 0.000 0.924 29 L CB -0.517 41.581 42.059 0.065 0.000 1.137 29 L HN 0.361 nan 8.230 nan 0.000 0.457 30 G N -0.281 108.505 108.800 -0.024 0.000 2.231 30 G HA2 -0.221 3.741 3.960 0.003 0.000 0.206 30 G HA3 -0.221 3.741 3.960 0.003 0.000 0.206 30 G C 0.508 175.378 174.900 -0.051 0.000 0.996 30 G CA -0.138 44.916 45.100 -0.075 0.000 0.645 30 G HN 0.434 nan 8.290 nan 0.000 0.498 31 A N 0.233 123.032 122.820 -0.035 0.000 2.520 31 A HA 0.468 4.790 4.320 0.003 0.000 0.235 31 A C 0.592 178.157 177.584 -0.032 0.000 1.065 31 A CA 0.836 52.850 52.037 -0.037 0.000 0.764 31 A CB 0.070 19.049 19.000 -0.034 0.000 1.002 31 A HN 0.816 nan 8.150 nan 0.000 0.502 32 N N 2.059 120.734 118.700 -0.042 0.000 2.558 32 N HA 0.340 5.082 4.740 0.003 0.000 0.233 32 N C -1.234 174.240 175.510 -0.059 0.000 1.038 32 N CA -0.411 52.611 53.050 -0.048 0.000 0.934 32 N CB 0.417 38.877 38.487 -0.046 0.000 1.175 32 N HN 0.299 nan 8.380 nan 0.000 0.512 33 V N 5.725 125.599 119.914 -0.066 0.000 2.333 33 V HA 0.329 4.451 4.120 0.003 0.000 0.274 33 V C 0.373 176.407 176.094 -0.101 0.000 1.028 33 V CA -0.567 61.685 62.300 -0.079 0.000 0.851 33 V CB 0.924 32.704 31.823 -0.072 0.000 1.000 33 V HN 0.546 nan 8.190 nan 0.000 0.456 34 I N 5.165 125.667 120.570 -0.113 0.000 2.307 34 I HA 0.352 4.523 4.170 0.003 0.000 0.289 34 I C 0.386 176.413 176.117 -0.150 0.000 1.021 34 I CA -0.281 60.945 61.300 -0.125 0.000 1.224 34 I CB 0.923 38.850 38.000 -0.121 0.000 1.376 34 I HN 0.521 nan 8.210 nan 0.000 0.470 35 K N 7.965 128.300 120.400 -0.108 0.000 2.285 35 K HA 0.438 4.760 4.320 0.003 0.000 0.286 35 K C -0.586 175.959 176.600 -0.092 0.000 1.072 35 K CA -0.429 55.801 56.287 -0.095 0.000 0.913 35 K CB 0.654 33.145 32.500 -0.016 0.000 1.067 35 K HN 0.581 nan 8.250 nan 0.000 0.479 36 I N 4.735 125.199 120.570 -0.177 0.000 2.312 36 I HA 0.136 4.307 4.170 0.003 0.000 0.291 36 I C 0.058 176.176 176.117 0.002 0.000 1.031 36 I CA -0.195 61.024 61.300 -0.135 0.000 1.293 36 I CB 1.032 38.832 38.000 -0.334 0.000 1.403 36 I HN 0.608 nan 8.210 nan 0.000 0.484 37 E N 6.087 126.305 120.200 0.031 0.000 2.277 37 E HA 0.462 4.814 4.350 0.003 0.000 0.266 37 E C -0.727 175.903 176.600 0.049 0.000 0.901 37 E CA -1.079 55.349 56.400 0.048 0.000 0.782 37 E CB 2.083 31.796 29.700 0.021 0.000 1.228 37 E HN 0.446 nan 8.360 nan 0.000 0.424 38 R N 1.698 122.222 120.500 0.039 0.000 2.570 38 R HA 0.109 4.451 4.340 0.003 0.000 0.277 38 R C 0.196 176.500 176.300 0.006 0.000 1.039 38 R CA -0.007 56.108 56.100 0.026 0.000 1.065 38 R CB 0.378 30.679 30.300 0.001 0.000 0.964 38 R HN 0.253 nan 8.270 nan 0.000 0.428 39 R N 1.129 121.639 120.500 0.016 0.000 2.504 39 R HA -0.111 4.231 4.340 0.003 0.000 0.291 39 R C 1.210 177.508 176.300 -0.004 0.000 0.974 39 R CA 1.463 57.570 56.100 0.013 0.000 1.077 39 R CB 0.250 30.564 30.300 0.022 0.000 0.926 39 R HN 1.004 nan 8.270 nan 0.000 0.407 40 G N 1.645 110.438 108.800 -0.011 0.000 2.458 40 G HA2 -0.386 3.575 3.960 0.003 0.000 0.237 40 G HA3 -0.386 3.575 3.960 0.003 0.000 0.237 40 G C 0.857 175.728 174.900 -0.047 0.000 1.113 40 G CA 0.622 45.708 45.100 -0.024 0.000 0.655 40 G HN 0.612 nan 8.290 nan 0.000 0.513 41 S N 0.406 116.073 115.700 -0.056 0.000 2.433 41 S HA 0.488 4.959 4.470 0.003 0.000 0.216 41 S C 1.781 176.304 174.600 -0.128 0.000 1.031 41 S CA 1.323 59.471 58.200 -0.087 0.000 0.931 41 S CB -0.361 62.790 63.200 -0.082 0.000 0.875 41 S HN 2.502 nan 8.310 nan 0.000 0.553 42 G N 2.299 111.033 108.800 -0.109 0.000 2.855 42 G HA2 -0.176 3.786 3.960 0.003 0.000 0.352 42 G HA3 -0.176 3.786 3.960 0.003 0.000 0.352 42 G C -0.809 173.989 174.900 -0.170 0.000 1.415 42 G CA -0.283 44.742 45.100 -0.126 0.000 0.871 42 G HN 0.417 nan 8.290 nan 0.000 0.543 43 D N 0.151 120.470 120.400 -0.136 0.000 2.662 43 D HA 0.034 4.676 4.640 0.003 0.000 0.233 43 D C 1.980 178.076 176.300 -0.341 0.000 1.129 43 D CA 0.469 54.382 54.000 -0.145 0.000 0.851 43 D CB 0.271 41.095 40.800 0.040 0.000 1.152 43 D HN 0.409 nan 8.370 nan 0.000 0.507 44 M N 2.263 121.564 119.600 -0.498 0.000 2.346 44 M HA -0.181 4.301 4.480 0.003 0.000 0.263 44 M C 2.046 177.631 176.300 -1.191 0.000 1.064 44 M CA 1.413 56.190 55.300 -0.871 0.000 1.083 44 M CB -0.267 31.665 32.600 -1.114 0.000 1.399 44 M HN 0.526 nan 8.290 nan 0.000 0.435 45 T N -1.674 112.352 114.554 -0.879 0.000 2.897 45 T HA -0.143 4.208 4.350 0.003 0.000 0.271 45 T C 1.641 176.201 174.700 -0.233 0.000 1.084 45 T CA 0.907 62.643 62.100 -0.607 0.000 1.123 45 T CB -0.451 68.056 68.868 -0.602 0.000 0.865 45 T HN 0.449 nan 8.240 nan 0.000 0.496 46 R N 1.065 121.380 120.500 -0.309 0.000 2.103 46 R HA -0.024 4.318 4.340 0.003 0.000 0.242 46 R C 2.738 178.944 176.300 -0.157 0.000 1.142 46 R CA 1.560 57.461 56.100 -0.332 0.000 0.960 46 R CB -0.691 29.276 30.300 -0.555 0.000 0.858 46 R HN 0.575 nan 8.270 nan 0.000 0.439 47 G N -0.943 107.749 108.800 -0.181 0.000 3.126 47 G HA2 -0.032 3.929 3.960 0.003 0.000 0.224 47 G HA3 -0.032 3.929 3.960 0.003 0.000 0.224 47 G C -0.447 174.567 174.900 0.189 0.000 1.142 47 G CA -0.516 44.567 45.100 -0.029 0.000 0.759 47 G HN 0.069 nan 8.290 nan 0.000 0.550 48 W N 0.664 121.984 121.300 0.034 0.000 2.338 48 W HA 0.587 5.249 4.660 0.003 0.000 0.307 48 W C 0.637 177.244 176.519 0.147 0.000 1.167 48 W CA -1.378 56.021 57.345 0.090 0.000 1.208 48 W CB 0.042 29.578 29.460 0.127 0.000 1.228 48 W HN -0.035 nan 8.180 nan 0.000 0.499 49 L N 2.081 123.484 121.223 0.298 0.000 3.717 49 L HA -0.299 4.042 4.340 0.003 0.000 0.411 49 L C 0.702 177.669 176.870 0.161 0.000 1.233 49 L CA 0.231 55.182 54.840 0.184 0.000 0.917 49 L CB -1.808 40.354 42.059 0.172 0.000 1.902 49 L HN 0.485 nan 8.230 nan 0.000 0.894 50 Q N 1.337 121.225 119.800 0.147 0.000 2.315 50 Q HA -0.018 4.324 4.340 0.003 0.000 0.289 50 Q C 1.350 177.398 176.000 0.080 0.000 1.044 50 Q CA 0.756 56.624 55.803 0.108 0.000 0.920 50 Q CB 0.593 29.383 28.738 0.086 0.000 1.214 50 Q HN 0.427 nan 8.270 nan 0.000 0.392 51 D N 1.909 122.352 120.400 0.072 0.000 2.346 51 D HA -0.014 4.628 4.640 0.003 0.000 0.206 51 D C 0.035 176.364 176.300 0.048 0.000 1.001 51 D CA 0.466 54.500 54.000 0.056 0.000 0.871 51 D CB 0.586 41.419 40.800 0.055 0.000 0.943 51 D HN 0.210 nan 8.370 nan 0.000 0.518 52 K N 1.461 121.891 120.400 0.049 0.000 2.482 52 K HA 0.323 4.644 4.320 0.003 0.000 0.251 52 K C -2.888 173.735 176.600 0.038 0.000 0.936 52 K CA -1.960 54.352 56.287 0.041 0.000 0.791 52 K CB 2.739 35.264 32.500 0.041 0.000 1.213 52 K HN -0.248 nan 8.250 nan 0.000 0.428 53 P HA -0.053 nan 4.420 nan 0.000 0.265 53 P C -0.444 176.868 177.300 0.021 0.000 1.193 53 P CA 0.576 63.692 63.100 0.027 0.000 0.765 53 P CB 0.476 32.189 31.700 0.022 0.000 0.823 54 N N -0.008 118.701 118.700 0.015 0.000 2.753 54 N HA -0.151 4.590 4.740 0.003 0.000 0.251 54 N C -1.110 174.400 175.510 0.001 0.000 1.097 54 N CA 0.117 53.169 53.050 0.003 0.000 0.786 54 N CB -0.522 37.966 38.487 0.001 0.000 1.137 54 N HN 0.166 nan 8.380 nan 0.000 0.566 55 V N 1.480 121.402 119.914 0.013 0.000 2.459 55 V HA 0.244 4.365 4.120 0.003 0.000 0.295 55 V C -0.026 176.080 176.094 0.020 0.000 1.029 55 V CA -0.752 61.560 62.300 0.020 0.000 0.874 55 V CB 1.694 33.540 31.823 0.038 0.000 0.985 55 V HN 0.084 nan 8.190 nan 0.000 0.438 56 D N 3.185 123.589 120.400 0.006 0.000 2.586 56 D HA 0.018 4.659 4.640 0.003 0.000 0.234 56 D C 0.763 177.122 176.300 0.099 0.000 1.132 56 D CA 0.417 54.420 54.000 0.005 0.000 0.860 56 D CB 0.734 41.543 40.800 0.015 0.000 1.159 56 D HN 0.742 nan 8.370 nan 0.000 0.490 57 S N 1.880 117.654 115.700 0.123 0.000 2.576 57 S HA 0.032 4.504 4.470 0.003 0.000 0.272 57 S C 1.680 176.393 174.600 0.187 0.000 1.352 57 S CA -0.701 57.599 58.200 0.167 0.000 1.021 57 S CB 0.755 64.094 63.200 0.232 0.000 0.887 57 S HN 0.456 nan 8.310 nan 0.000 0.542 58 L N 0.835 122.136 121.223 0.129 0.000 2.189 58 L HA -0.139 4.203 4.340 0.003 0.000 0.214 58 L C 2.273 179.271 176.870 0.214 0.000 1.097 58 L CA 1.647 56.527 54.840 0.066 0.000 0.764 58 L CB -0.671 41.407 42.059 0.033 0.000 0.900 58 L HN 0.844 nan 8.230 nan 0.000 0.436 59 Y N -0.428 119.970 120.300 0.162 0.000 2.097 59 Y HA -0.414 4.138 4.550 0.003 0.000 0.282 59 Y C 2.585 178.665 175.900 0.300 0.000 1.152 59 Y CA 1.745 59.993 58.100 0.247 0.000 1.136 59 Y CB -0.127 38.471 38.460 0.230 0.000 0.975 59 Y HN 0.174 nan 8.280 nan 0.000 0.498 60 F N 0.981 121.065 119.950 0.222 0.000 2.113 60 F HA -0.212 4.316 4.527 0.002 0.000 0.297 60 F C 2.660 178.539 175.800 0.133 0.000 1.103 60 F CA 2.048 60.102 58.000 0.090 0.000 1.248 60 F CB -0.689 38.304 39.000 -0.011 0.000 0.999 60 F HN 0.067 nan 8.300 nan 0.000 0.475 61 T N -1.456 113.133 114.554 0.058 0.000 2.867 61 T HA -0.190 4.162 4.350 0.003 0.000 0.268 61 T C 1.856 176.484 174.700 -0.120 0.000 1.057 61 T CA 1.518 63.545 62.100 -0.122 0.000 1.136 61 T CB -0.614 68.167 68.868 -0.145 0.000 0.874 61 T HN 0.389 nan 8.240 nan 0.000 0.466 62 M N -0.321 119.237 119.600 -0.070 0.000 2.557 62 M HA 0.261 4.743 4.480 0.003 0.000 0.259 62 M C 0.666 176.792 176.300 -0.289 0.000 1.086 62 M CA 1.027 56.275 55.300 -0.088 0.000 1.096 62 M CB -0.146 32.394 32.600 -0.100 0.000 1.424 62 M HN 0.232 nan 8.290 nan 0.000 0.488 63 F N -0.942 118.959 119.950 -0.082 0.000 2.682 63 F HA 0.210 4.738 4.527 0.003 0.000 0.308 63 F C 1.079 176.724 175.800 -0.258 0.000 1.093 63 F CA -0.003 57.919 58.000 -0.129 0.000 1.244 63 F CB 0.372 39.331 39.000 -0.068 0.000 1.052 63 F HN 0.102 nan 8.300 nan 0.000 0.573 64 N N -0.905 117.648 118.700 -0.245 0.000 2.305 64 N HA 0.129 4.871 4.740 0.003 0.000 0.248 64 N C -0.481 174.917 175.510 -0.187 0.000 1.290 64 N CA 0.084 52.918 53.050 -0.359 0.000 0.873 64 N CB 0.452 38.385 38.487 -0.923 0.000 1.261 64 N HN 0.019 nan 8.380 nan 0.000 0.504 65 C N 1.472 120.756 119.300 -0.027 0.000 2.727 65 C HA 0.041 4.503 4.460 0.003 0.000 0.401 65 C C 1.306 176.389 174.990 0.154 0.000 1.294 65 C CA 0.186 59.286 59.018 0.138 0.000 2.134 65 C CB -0.722 27.209 27.740 0.319 0.000 2.724 65 C HN 0.572 nan 8.230 nan 0.000 0.677 66 N N 0.614 119.410 118.700 0.160 0.000 2.740 66 N HA -0.167 4.574 4.740 0.003 0.000 0.248 66 N C -0.989 174.538 175.510 0.028 0.000 1.062 66 N CA 1.201 54.329 53.050 0.130 0.000 0.704 66 N CB -0.868 37.791 38.487 0.287 0.000 0.968 66 N HN 0.732 nan 8.380 nan 0.000 0.547 67 K N -0.090 120.299 120.400 -0.018 0.000 2.512 67 K HA 0.542 4.864 4.320 0.003 0.000 0.263 67 K C -0.295 176.214 176.600 -0.152 0.000 0.966 67 K CA -0.798 55.444 56.287 -0.074 0.000 0.851 67 K CB 2.496 34.958 32.500 -0.063 0.000 1.395 67 K HN -0.010 nan 8.250 nan 0.000 0.440 68 R N 0.317 120.670 120.500 -0.245 0.000 2.732 68 R HA 0.430 4.771 4.340 0.003 0.000 0.278 68 R C -0.795 175.439 176.300 -0.109 0.000 0.976 68 R CA -0.780 55.029 56.100 -0.484 0.000 0.963 68 R CB 2.113 32.013 30.300 -0.666 0.000 1.150 68 R HN 0.510 nan 8.270 nan 0.000 0.478 69 S N 2.840 118.615 115.700 0.126 0.000 2.519 69 S HA 0.564 5.036 4.470 0.003 0.000 0.309 69 S C -0.420 174.265 174.600 0.142 0.000 1.100 69 S CA -0.847 57.442 58.200 0.148 0.000 1.059 69 S CB 0.535 63.855 63.200 0.201 0.000 1.008 69 S HN 0.542 nan 8.310 nan 0.000 0.478 70 I N 1.255 121.862 120.570 0.061 0.000 2.530 70 I HA 0.685 4.856 4.170 0.003 0.000 0.297 70 I C -0.544 175.591 176.117 0.029 0.000 1.011 70 I CA -0.833 60.494 61.300 0.045 0.000 1.107 70 I CB 1.886 39.893 38.000 0.012 0.000 1.285 70 I HN 0.468 nan 8.210 nan 0.000 0.436 71 E N 4.876 125.096 120.200 0.034 0.000 2.227 71 E HA 0.588 4.940 4.350 0.003 0.000 0.282 71 E C -1.315 175.299 176.600 0.023 0.000 1.015 71 E CA -0.673 55.745 56.400 0.030 0.000 0.823 71 E CB 2.331 32.054 29.700 0.037 0.000 1.081 71 E HN 0.466 nan 8.360 nan 0.000 0.396 72 L N 3.121 124.363 121.223 0.033 0.000 2.516 72 L HA 0.229 4.571 4.340 0.003 0.000 0.267 72 L C -1.445 175.460 176.870 0.058 0.000 0.957 72 L CA -0.543 54.321 54.840 0.039 0.000 0.860 72 L CB 1.885 43.969 42.059 0.042 0.000 1.265 72 L HN 0.357 nan 8.230 nan 0.000 0.403 73 D N 4.886 125.314 120.400 0.047 0.000 2.422 73 D HA 0.202 4.844 4.640 0.003 0.000 0.227 73 D C 0.852 177.190 176.300 0.063 0.000 1.190 73 D CA 0.014 54.043 54.000 0.049 0.000 0.905 73 D CB 0.910 41.731 40.800 0.036 0.000 1.034 73 D HN 0.596 nan 8.370 nan 0.000 0.507 74 M N 2.204 121.852 119.600 0.080 0.000 2.492 74 M HA -0.011 4.471 4.480 0.003 0.000 0.262 74 M C 1.654 178.005 176.300 0.085 0.000 1.090 74 M CA 0.721 56.082 55.300 0.102 0.000 1.110 74 M CB 0.273 32.944 32.600 0.117 0.000 1.407 74 M HN 0.121 nan 8.290 nan 0.000 0.470 75 K N 0.217 120.646 120.400 0.048 0.000 2.439 75 K HA -0.009 4.312 4.320 0.003 0.000 0.197 75 K C 0.787 177.409 176.600 0.037 0.000 1.041 75 K CA 0.742 57.048 56.287 0.032 0.000 0.970 75 K CB -0.172 32.334 32.500 0.011 0.000 0.773 75 K HN 0.404 nan 8.250 nan 0.000 0.479 76 T N -1.220 113.362 114.554 0.046 0.000 2.913 76 T HA 0.177 4.529 4.350 0.003 0.000 0.287 76 T C -1.846 172.886 174.700 0.054 0.000 1.008 76 T CA -1.974 60.150 62.100 0.041 0.000 1.067 76 T CB 1.421 70.310 68.868 0.035 0.000 0.996 76 T HN -0.184 nan 8.240 nan 0.000 0.513 77 P HA -0.019 nan 4.420 nan 0.000 0.221 77 P C 0.866 178.201 177.300 0.058 0.000 1.150 77 P CA 0.952 64.080 63.100 0.047 0.000 0.800 77 P CB 0.194 31.909 31.700 0.026 0.000 0.787 78 E N -0.103 120.126 120.200 0.047 0.000 2.208 78 E HA -0.012 4.339 4.350 0.003 0.000 0.193 78 E C 2.318 178.953 176.600 0.058 0.000 0.988 78 E CA 1.164 57.591 56.400 0.045 0.000 0.828 78 E CB -1.030 28.686 29.700 0.028 0.000 0.763 78 E HN 0.269 nan 8.360 nan 0.000 0.478 79 G N 1.155 109.996 108.800 0.068 0.000 2.402 79 G HA2 -0.257 3.705 3.960 0.003 0.000 0.216 79 G HA3 -0.257 3.705 3.960 0.003 0.000 0.216 79 G C 1.375 176.357 174.900 0.138 0.000 1.162 79 G CA 0.493 45.644 45.100 0.085 0.000 0.777 79 G HN 0.133 nan 8.290 nan 0.000 0.539 80 K N 0.210 120.720 120.400 0.184 0.000 2.148 80 K HA -0.032 4.290 4.320 0.003 0.000 0.204 80 K C 2.314 179.101 176.600 0.312 0.000 1.050 80 K CA 1.241 57.727 56.287 0.332 0.000 0.942 80 K CB 0.018 32.686 32.500 0.280 0.000 0.724 80 K HN 0.381 nan 8.250 nan 0.000 0.446 81 E N 1.117 121.424 120.200 0.178 0.000 2.072 81 E HA -0.160 4.191 4.350 0.003 0.000 0.191 81 E C 1.763 178.431 176.600 0.115 0.000 0.985 81 E CA 0.893 57.375 56.400 0.137 0.000 0.801 81 E CB -0.127 29.624 29.700 0.086 0.000 0.750 81 E HN -0.014 nan 8.360 nan 0.000 0.452 82 L N 0.616 121.893 121.223 0.090 0.000 2.042 82 L HA -0.099 4.243 4.340 0.003 0.000 0.210 82 L C 2.403 179.307 176.870 0.056 0.000 1.076 82 L CA 1.526 56.400 54.840 0.056 0.000 0.749 82 L CB -1.121 40.960 42.059 0.036 0.000 0.893 82 L HN 0.333 nan 8.230 nan 0.000 0.432 83 L N -0.959 120.313 121.223 0.081 0.000 2.042 83 L HA -0.257 4.085 4.340 0.003 0.000 0.210 83 L C 2.479 179.370 176.870 0.035 0.000 1.076 83 L CA 1.253 56.105 54.840 0.021 0.000 0.749 83 L CB -0.383 41.617 42.059 -0.099 0.000 0.893 83 L HN 0.348 nan 8.230 nan 0.000 0.432 84 E N -0.426 119.864 120.200 0.150 0.000 2.085 84 E HA -0.277 4.075 4.350 0.003 0.000 0.194 84 E C 2.239 178.870 176.600 0.052 0.000 0.994 84 E CA 1.275 57.757 56.400 0.137 0.000 0.801 84 E CB -0.045 29.755 29.700 0.167 0.000 0.743 84 E HN 0.568 nan 8.360 nan 0.000 0.453 85 Q N -0.148 119.679 119.800 0.046 0.000 2.124 85 Q HA -0.132 4.210 4.340 0.003 0.000 0.202 85 Q C 2.159 178.162 176.000 0.005 0.000 0.977 85 Q CA 1.267 57.082 55.803 0.021 0.000 0.850 85 Q CB -0.077 28.673 28.738 0.020 0.000 0.901 85 Q HN 0.342 nan 8.270 nan 0.000 0.429 86 M N 0.001 119.601 119.600 -0.000 0.000 2.132 86 M HA -0.128 4.354 4.480 0.003 0.000 0.263 86 M C 2.081 178.371 176.300 -0.015 0.000 1.065 86 M CA 1.318 56.607 55.300 -0.018 0.000 1.122 86 M CB -0.168 32.410 32.600 -0.036 0.000 1.365 86 M HN 0.190 nan 8.290 nan 0.000 0.411 87 I N 0.153 120.718 120.570 -0.008 0.000 2.286 87 I HA -0.286 3.885 4.170 0.003 0.000 0.248 87 I C 2.183 178.295 176.117 -0.007 0.000 1.115 87 I CA 1.330 62.629 61.300 -0.002 0.000 1.392 87 I CB -0.457 37.537 38.000 -0.010 0.000 1.065 87 I HN 0.261 nan 8.210 nan 0.000 0.418 88 K N 0.715 121.107 120.400 -0.013 0.000 2.280 88 K HA -0.204 4.118 4.320 0.003 0.000 0.202 88 K C 2.046 178.638 176.600 -0.014 0.000 1.047 88 K CA 1.077 57.354 56.287 -0.016 0.000 0.942 88 K CB -0.074 32.417 32.500 -0.014 0.000 0.739 88 K HN 0.224 nan 8.250 nan 0.000 0.457 89 K N 0.430 120.822 120.400 -0.013 0.000 2.356 89 K HA 0.115 4.436 4.320 0.003 0.000 0.195 89 K C 0.151 176.740 176.600 -0.017 0.000 1.037 89 K CA -0.026 56.252 56.287 -0.016 0.000 1.014 89 K CB 0.463 32.953 32.500 -0.017 0.000 0.815 89 K HN 0.035 nan 8.250 nan 0.000 0.507 90 A N 0.875 123.688 122.820 -0.012 0.000 2.322 90 A HA 0.161 4.482 4.320 0.003 0.000 0.269 90 A C -0.050 177.534 177.584 -0.001 0.000 1.094 90 A CA -0.445 51.587 52.037 -0.009 0.000 0.807 90 A CB 0.502 19.502 19.000 0.000 0.000 1.047 90 A HN 0.283 nan 8.150 nan 0.000 0.487 91 D N -0.539 119.858 120.400 -0.005 0.000 2.324 91 D HA 0.126 4.767 4.640 0.003 0.000 0.212 91 D C 0.238 176.549 176.300 0.019 0.000 0.984 91 D CA 1.421 55.420 54.000 -0.001 0.000 0.885 91 D CB 0.832 41.621 40.800 -0.018 0.000 0.996 91 D HN 0.419 nan 8.370 nan 0.000 0.505 92 V N 0.078 120.003 119.914 0.019 0.000 2.851 92 V HA 0.472 4.594 4.120 0.003 0.000 0.307 92 V C -1.640 174.483 176.094 0.050 0.000 1.129 92 V CA -0.803 61.519 62.300 0.036 0.000 0.932 92 V CB 2.311 34.143 31.823 0.017 0.000 1.024 92 V HN -0.153 nan 8.190 nan 0.000 0.426 93 M N 5.455 125.111 119.600 0.093 0.000 2.404 93 M HA 0.753 5.234 4.480 0.003 0.000 0.338 93 M C -1.122 175.252 176.300 0.124 0.000 1.150 93 M CA -0.855 54.539 55.300 0.157 0.000 1.016 93 M CB 2.041 34.785 32.600 0.239 0.000 1.672 93 M HN 0.529 nan 8.290 nan 0.000 0.448 94 V N 2.203 122.205 119.914 0.148 0.000 2.577 94 V HA 0.577 4.699 4.120 0.003 0.000 0.303 94 V C -0.891 175.254 176.094 0.084 0.000 1.042 94 V CA -0.642 61.698 62.300 0.066 0.000 0.872 94 V CB 1.862 33.687 31.823 0.004 0.000 0.998 94 V HN 0.939 nan 8.190 nan 0.000 0.423 95 E N 2.596 122.776 120.200 -0.033 0.000 2.383 95 E HA 0.589 4.941 4.350 0.003 0.000 0.275 95 E C -0.614 175.843 176.600 -0.238 0.000 0.918 95 E CA -0.997 55.283 56.400 -0.199 0.000 0.764 95 E CB 1.704 31.269 29.700 -0.226 0.000 1.252 95 E HN 0.651 nan 8.360 nan 0.000 0.449 96 N N 0.704 119.166 118.700 -0.397 0.000 2.536 96 N HA 0.225 4.966 4.740 0.003 0.000 0.286 96 N C -0.775 174.638 175.510 -0.163 0.000 1.577 96 N CA -0.550 52.339 53.050 -0.268 0.000 0.883 96 N CB -0.145 38.162 38.487 -0.300 0.000 1.390 96 N HN 0.392 nan 8.380 nan 0.000 0.491 97 F N 1.029 120.993 119.950 0.023 0.000 2.234 97 F HA 0.248 4.776 4.527 0.002 0.000 0.299 97 F C 1.594 177.437 175.800 0.072 0.000 1.087 97 F CA 1.123 59.179 58.000 0.092 0.000 1.340 97 F CB 0.183 39.212 39.000 0.048 0.000 1.031 97 F HN 0.417 nan 8.300 nan 0.000 0.500 98 G N -0.888 108.039 108.800 0.211 0.000 2.406 98 G HA2 -0.044 3.918 3.960 0.003 0.000 0.680 98 G HA3 -0.044 3.918 3.960 0.003 0.000 0.680 98 G C -2.219 172.747 174.900 0.111 0.000 1.338 98 G CA -0.948 44.233 45.100 0.134 0.000 0.941 98 G HN -0.151 nan 8.290 nan 0.000 0.633 99 P HA -0.134 nan 4.420 nan 0.000 0.207 99 P C 1.923 179.266 177.300 0.070 0.000 1.115 99 P CA 2.761 65.903 63.100 0.071 0.000 0.956 99 P CB -0.065 31.678 31.700 0.071 0.000 0.774 100 G N -2.102 106.736 108.800 0.063 0.000 3.042 100 G HA2 0.192 4.153 3.960 0.003 0.000 0.212 100 G HA3 0.192 4.153 3.960 0.003 0.000 0.212 100 G C 1.411 176.339 174.900 0.046 0.000 1.166 100 G CA 0.575 45.706 45.100 0.053 0.000 0.767 100 G HN 0.390 nan 8.290 nan 0.000 0.546 101 A N 0.654 123.506 122.820 0.054 0.000 1.902 101 A HA 0.043 4.365 4.320 0.003 0.000 0.217 101 A C 2.195 179.746 177.584 -0.055 0.000 1.181 101 A CA 0.947 52.985 52.037 0.002 0.000 0.623 101 A CB -0.364 18.662 19.000 0.044 0.000 0.818 101 A HN 0.366 nan 8.150 nan 0.000 0.443 102 L N -0.570 120.669 121.223 0.026 0.000 2.156 102 L HA -0.179 4.163 4.340 0.003 0.000 0.208 102 L C 1.763 178.683 176.870 0.083 0.000 1.095 102 L CA 2.137 56.994 54.840 0.028 0.000 0.770 102 L CB -0.571 41.553 42.059 0.109 0.000 0.914 102 L HN 0.432 nan 8.230 nan 0.000 0.439 103 D N -0.586 119.865 120.400 0.084 0.000 2.144 103 D HA -0.158 4.483 4.640 0.003 0.000 0.200 103 D C 2.195 178.521 176.300 0.043 0.000 0.978 103 D CA 0.941 54.992 54.000 0.086 0.000 0.833 103 D CB 0.014 40.861 40.800 0.078 0.000 0.961 103 D HN 0.177 nan 8.370 nan 0.000 0.470 104 R N -0.195 120.315 120.500 0.016 0.000 2.148 104 R HA 0.081 4.423 4.340 0.003 0.000 0.227 104 R C 1.838 178.130 176.300 -0.014 0.000 1.103 104 R CA 0.669 56.764 56.100 -0.008 0.000 0.983 104 R CB -0.113 30.176 30.300 -0.018 0.000 0.874 104 R HN 0.252 nan 8.270 nan 0.000 0.451 105 M N -0.868 118.732 119.600 0.000 0.000 2.659 105 M HA 0.051 4.532 4.480 0.003 0.000 0.243 105 M C 1.023 177.378 176.300 0.092 0.000 1.111 105 M CA 1.014 56.339 55.300 0.040 0.000 1.070 105 M CB 0.724 33.332 32.600 0.014 0.000 1.525 105 M HN 0.507 nan 8.290 nan 0.000 0.517 106 G N -0.049 108.752 108.800 0.001 0.000 2.278 106 G HA2 -0.214 3.748 3.960 0.003 0.000 0.210 106 G HA3 -0.214 3.748 3.960 0.003 0.000 0.210 106 G C -0.030 174.722 174.900 -0.245 0.000 1.000 106 G CA -0.720 44.255 45.100 -0.209 0.000 0.635 106 G HN 0.372 nan 8.290 nan 0.000 0.495 107 F N 3.657 123.678 119.950 0.119 0.000 2.318 107 F HA 0.488 5.017 4.527 0.002 0.000 0.356 107 F C 1.298 177.185 175.800 0.145 0.000 1.109 107 F CA -0.011 58.092 58.000 0.171 0.000 1.234 107 F CB 0.670 39.720 39.000 0.083 0.000 1.545 107 F HN 0.189 nan 8.300 nan 0.000 0.534 108 T N -2.221 112.490 114.554 0.262 0.000 2.813 108 T HA -0.116 4.235 4.350 0.003 0.000 0.297 108 T C 1.238 176.122 174.700 0.306 0.000 1.036 108 T CA -0.671 61.571 62.100 0.236 0.000 1.044 108 T CB 0.909 69.872 68.868 0.157 0.000 0.993 108 T HN 0.738 nan 8.240 nan 0.000 0.535 109 W N 1.260 122.622 121.300 0.104 0.000 2.350 109 W HA -0.195 4.467 4.660 0.003 0.000 0.289 109 W C 1.379 177.954 176.519 0.093 0.000 1.215 109 W CA 1.465 58.862 57.345 0.086 0.000 1.236 109 W CB -0.064 29.433 29.460 0.062 0.000 1.130 109 W HN 0.832 nan 8.180 nan 0.000 0.541 110 E N -0.266 119.927 120.200 -0.012 0.000 2.072 110 E HA -0.259 4.092 4.350 0.003 0.000 0.191 110 E C 1.815 178.371 176.600 -0.073 0.000 0.985 110 E CA 1.722 58.036 56.400 -0.143 0.000 0.801 110 E CB -1.097 28.597 29.700 -0.011 0.000 0.750 110 E HN 0.287 nan 8.360 nan 0.000 0.452 111 Y N 0.617 120.857 120.300 -0.100 0.000 2.263 111 Y HA -0.018 4.533 4.550 0.002 0.000 0.292 111 Y C 1.751 177.622 175.900 -0.049 0.000 1.130 111 Y CA 0.718 58.774 58.100 -0.073 0.000 1.179 111 Y CB -0.237 38.186 38.460 -0.062 0.000 0.998 111 Y HN -0.009 nan 8.280 nan 0.000 0.532 112 I N -0.017 120.519 120.570 -0.056 0.000 2.286 112 I HA -0.368 3.804 4.170 0.003 0.000 0.248 112 I C 2.385 178.349 176.117 -0.255 0.000 1.115 112 I CA 1.548 62.781 61.300 -0.112 0.000 1.392 112 I CB -0.372 37.690 38.000 0.104 0.000 1.065 112 I HN 0.261 nan 8.210 nan 0.000 0.418 113 Q N 0.083 119.604 119.800 -0.466 0.000 2.124 113 Q HA -0.263 4.078 4.340 0.003 0.000 0.202 113 Q C 2.165 178.018 176.000 -0.246 0.000 0.977 113 Q CA 1.523 57.034 55.803 -0.487 0.000 0.850 113 Q CB -0.160 28.161 28.738 -0.695 0.000 0.901 113 Q HN 0.511 nan 8.270 nan 0.000 0.429 114 E N 0.656 120.751 120.200 -0.175 0.000 2.072 114 E HA -0.175 4.176 4.350 0.003 0.000 0.191 114 E C 1.994 178.538 176.600 -0.092 0.000 0.985 114 E CA 0.630 56.982 56.400 -0.080 0.000 0.801 114 E CB 0.054 29.776 29.700 0.036 0.000 0.750 114 E HN 0.301 nan 8.360 nan 0.000 0.452 115 L N 0.227 121.347 121.223 -0.171 0.000 2.056 115 L HA -0.096 4.245 4.340 0.003 0.000 0.207 115 L C 1.214 178.027 176.870 -0.096 0.000 1.078 115 L CA 0.697 55.442 54.840 -0.158 0.000 0.749 115 L CB -0.080 41.831 42.059 -0.247 0.000 0.901 115 L HN 0.049 nan 8.230 nan 0.000 0.433 116 N N -1.264 117.376 118.700 -0.100 0.000 2.594 116 N HA 0.188 4.930 4.740 0.003 0.000 0.280 116 N C -2.332 173.133 175.510 -0.074 0.000 1.156 116 N CA -1.515 51.496 53.050 -0.064 0.000 0.831 116 N CB 1.595 40.061 38.487 -0.034 0.000 1.379 116 N HN -0.254 nan 8.380 nan 0.000 0.536 117 P HA 0.113 nan 4.420 nan 0.000 0.242 117 P C 0.472 177.760 177.300 -0.021 0.000 1.197 117 P CA 0.715 63.774 63.100 -0.068 0.000 0.765 117 P CB 0.368 32.036 31.700 -0.053 0.000 0.936 118 R N -1.492 119.004 120.500 -0.006 0.000 2.365 118 R HA 0.209 4.550 4.340 0.003 0.000 0.223 118 R C 0.417 176.744 176.300 0.046 0.000 0.899 118 R CA -0.180 55.928 56.100 0.013 0.000 1.059 118 R CB 0.264 30.557 30.300 -0.012 0.000 1.086 118 R HN 0.067 nan 8.270 nan 0.000 0.522 119 V N 1.928 121.883 119.914 0.068 0.000 2.686 119 V HA 0.235 4.357 4.120 0.003 0.000 0.295 119 V C -0.106 176.117 176.094 0.215 0.000 1.055 119 V CA -0.252 62.114 62.300 0.109 0.000 1.050 119 V CB 1.002 32.885 31.823 0.100 0.000 0.984 119 V HN 0.057 nan 8.190 nan 0.000 0.482 120 I N 6.493 127.156 120.570 0.156 0.000 2.336 120 I HA 0.332 4.504 4.170 0.003 0.000 0.292 120 I C -0.594 175.585 176.117 0.103 0.000 0.991 120 I CA -0.499 60.878 61.300 0.129 0.000 1.227 120 I CB 1.641 39.671 38.000 0.051 0.000 1.366 120 I HN 0.444 nan 8.210 nan 0.000 0.466 121 L N 7.710 128.945 121.223 0.021 0.000 2.265 121 L HA 0.728 5.070 4.340 0.003 0.000 0.289 121 L C -0.209 176.594 176.870 -0.113 0.000 1.033 121 L CA -0.056 54.772 54.840 -0.020 0.000 0.814 121 L CB 0.888 42.929 42.059 -0.031 0.000 1.203 121 L HN 0.653 nan 8.230 nan 0.000 0.423 122 A N 3.708 126.500 122.820 -0.046 0.000 2.331 122 A HA 0.879 5.200 4.320 0.003 0.000 0.320 122 A C -0.687 176.868 177.584 -0.049 0.000 1.138 122 A CA -0.456 51.547 52.037 -0.057 0.000 0.790 122 A CB 1.018 19.998 19.000 -0.033 0.000 1.206 122 A HN 0.693 nan 8.150 nan 0.000 0.470 123 S N 0.492 116.155 115.700 -0.061 0.000 2.536 123 S HA 0.632 5.103 4.470 0.003 0.000 0.287 123 S C -0.637 173.930 174.600 -0.054 0.000 1.101 123 S CA -0.602 57.564 58.200 -0.057 0.000 0.950 123 S CB 1.767 64.938 63.200 -0.049 0.000 1.056 123 S HN 0.650 nan 8.310 nan 0.000 0.481 124 V N 2.919 122.795 119.914 -0.064 0.000 2.483 124 V HA 0.548 4.670 4.120 0.003 0.000 0.295 124 V C -0.119 175.940 176.094 -0.059 0.000 1.035 124 V CA -0.574 61.689 62.300 -0.062 0.000 0.896 124 V CB 1.275 33.053 31.823 -0.074 0.000 0.986 124 V HN 0.813 nan 8.190 nan 0.000 0.447 125 K N 2.094 122.460 120.400 -0.057 0.000 2.433 125 K HA 0.626 4.947 4.320 0.003 0.000 0.252 125 K C 1.088 177.634 176.600 -0.090 0.000 1.015 125 K CA -0.388 55.869 56.287 -0.049 0.000 0.860 125 K CB 2.022 34.509 32.500 -0.021 0.000 1.359 125 K HN 0.592 nan 8.250 nan 0.000 0.452 126 G N 0.080 108.824 108.800 -0.093 0.000 2.404 126 G HA2 -0.042 3.920 3.960 0.003 0.000 0.213 126 G HA3 -0.042 3.920 3.960 0.003 0.000 0.213 126 G C -0.258 174.432 174.900 -0.350 0.000 1.189 126 G CA 1.053 46.035 45.100 -0.197 0.000 0.796 126 G HN 0.402 nan 8.290 nan 0.000 0.532 127 Y N -0.434 119.762 120.300 -0.173 0.000 2.524 127 Y HA 0.642 5.193 4.550 0.002 0.000 0.344 127 Y C 0.511 176.350 175.900 -0.102 0.000 1.012 127 Y CA -1.022 56.941 58.100 -0.227 0.000 1.068 127 Y CB 1.866 40.065 38.460 -0.435 0.000 1.249 127 Y HN 0.268 nan 8.280 nan 0.000 0.468 128 A N 1.307 124.211 122.820 0.140 0.000 2.425 128 A HA 0.148 4.470 4.320 0.003 0.000 0.242 128 A C 0.072 177.735 177.584 0.132 0.000 1.077 128 A CA -0.466 51.640 52.037 0.116 0.000 0.781 128 A CB 0.028 19.105 19.000 0.129 0.000 1.020 128 A HN 0.798 nan 8.150 nan 0.000 0.494 129 E N 0.485 120.733 120.200 0.080 0.000 2.415 129 E HA 0.344 4.696 4.350 0.003 0.000 0.263 129 E C 1.158 177.806 176.600 0.079 0.000 0.995 129 E CA 0.896 57.339 56.400 0.071 0.000 0.915 129 E CB -0.027 29.698 29.700 0.041 0.000 0.951 129 E HN 1.415 nan 8.360 nan 0.000 0.449 130 G N 3.822 112.672 108.800 0.083 0.000 2.232 130 G HA2 -0.265 3.697 3.960 0.003 0.000 0.226 130 G HA3 -0.265 3.697 3.960 0.003 0.000 0.226 130 G C 0.192 175.137 174.900 0.076 0.000 0.996 130 G CA 0.167 45.306 45.100 0.065 0.000 0.626 130 G HN 0.768 nan 8.290 nan 0.000 0.509 131 H N 1.339 120.418 119.070 0.015 0.000 2.897 131 H HA 0.472 5.030 4.556 0.002 0.000 0.347 131 H C 1.836 177.131 175.328 -0.055 0.000 1.068 131 H CA 0.898 56.940 56.048 -0.010 0.000 1.426 131 H CB 1.284 31.057 29.762 0.018 0.000 1.410 131 H HN 0.360 nan 8.280 nan 0.000 0.597 132 A N 4.555 127.422 122.820 0.078 0.000 1.978 132 A HA -0.214 4.108 4.320 0.003 0.000 0.220 132 A C 1.553 179.161 177.584 0.040 0.000 1.170 132 A CA 1.510 53.591 52.037 0.073 0.000 0.636 132 A CB -0.083 18.920 19.000 0.005 0.000 0.810 132 A HN 0.741 nan 8.150 nan 0.000 0.448 133 N N -0.136 118.532 118.700 -0.052 0.000 2.322 133 N HA 0.063 4.804 4.740 0.003 0.000 0.216 133 N C 0.932 176.029 175.510 -0.689 0.000 1.144 133 N CA 0.164 52.779 53.050 -0.725 0.000 0.830 133 N CB 0.042 37.666 38.487 -1.440 0.000 1.034 133 N HN 0.621 nan 8.380 nan 0.000 0.484 134 E N 0.668 120.743 120.200 -0.209 0.000 2.164 134 E HA -0.262 4.089 4.350 0.003 0.000 0.206 134 E C 1.280 177.859 176.600 -0.035 0.000 1.032 134 E CA 1.376 57.759 56.400 -0.027 0.000 0.832 134 E CB -0.010 29.741 29.700 0.086 0.000 0.742 134 E HN 0.671 nan 8.360 nan 0.000 0.460 135 H N -0.875 118.168 119.070 -0.045 0.000 2.551 135 H HA 0.139 4.697 4.556 0.002 0.000 0.266 135 H C 0.844 176.158 175.328 -0.023 0.000 0.964 135 H CA -0.154 55.880 56.048 -0.022 0.000 1.180 135 H CB -0.312 29.437 29.762 -0.023 0.000 1.408 135 H HN 0.068 nan 8.280 nan 0.000 0.563 136 L N 1.955 122.948 121.223 -0.384 0.000 2.461 136 L HA 0.092 4.433 4.340 0.003 0.000 0.272 136 L C 0.663 177.511 176.870 -0.037 0.000 1.197 136 L CA 0.101 54.829 54.840 -0.187 0.000 0.836 136 L CB 0.712 42.630 42.059 -0.235 0.000 1.105 136 L HN 0.097 nan 8.230 nan 0.000 0.477 137 K N 2.473 122.847 120.400 -0.043 0.000 2.227 137 K HA 0.494 4.815 4.320 0.003 0.000 0.280 137 K C -0.951 175.530 176.600 -0.198 0.000 1.041 137 K CA -0.482 55.730 56.287 -0.126 0.000 0.905 137 K CB 1.376 33.808 32.500 -0.114 0.000 1.068 137 K HN 0.430 nan 8.250 nan 0.000 0.470 138 V N 2.988 122.709 119.914 -0.322 0.000 2.789 138 V HA 0.588 4.709 4.120 0.003 0.000 0.311 138 V C -1.729 174.080 176.094 -0.475 0.000 1.073 138 V CA -0.566 61.554 62.300 -0.299 0.000 0.921 138 V CB 1.145 32.855 31.823 -0.189 0.000 1.009 138 V HN 0.743 nan 8.190 nan 0.000 0.426 139 Y N 1.667 121.965 120.300 -0.002 0.000 2.753 139 Y HA 0.619 5.171 4.550 0.002 0.000 0.324 139 Y C 1.461 177.350 175.900 -0.019 0.000 1.147 139 Y CA -0.188 57.913 58.100 0.003 0.000 1.173 139 Y CB 0.943 39.417 38.460 0.024 0.000 1.361 139 Y HN 0.820 nan 8.280 nan 0.000 0.545 140 E N 0.932 121.243 120.200 0.186 0.000 2.072 140 E HA -0.305 4.047 4.350 0.003 0.000 0.218 140 E C 1.212 177.835 176.600 0.037 0.000 1.051 140 E CA 2.728 59.175 56.400 0.077 0.000 0.880 140 E CB -0.316 29.422 29.700 0.062 0.000 0.783 140 E HN 0.660 nan 8.360 nan 0.000 0.473 141 N N -0.632 118.093 118.700 0.042 0.000 2.331 141 N HA -0.064 4.677 4.740 0.003 0.000 0.180 141 N C 1.803 177.320 175.510 0.013 0.000 1.019 141 N CA 1.116 54.177 53.050 0.019 0.000 0.881 141 N CB -0.148 38.349 38.487 0.016 0.000 0.972 141 N HN 0.117 nan 8.380 nan 0.000 0.435 142 V N 1.364 121.293 119.914 0.025 0.000 2.343 142 V HA -0.184 3.938 4.120 0.003 0.000 0.247 142 V C 2.398 178.463 176.094 -0.049 0.000 1.051 142 V CA 1.799 64.100 62.300 0.001 0.000 1.036 142 V CB -0.952 30.875 31.823 0.006 0.000 0.654 142 V HN 0.275 nan 8.190 nan 0.000 0.451 143 A N -0.868 121.907 122.820 -0.075 0.000 1.902 143 A HA -0.267 4.055 4.320 0.003 0.000 0.217 143 A C 2.193 179.717 177.584 -0.101 0.000 1.181 143 A CA 1.778 53.731 52.037 -0.139 0.000 0.623 143 A CB -0.494 18.424 19.000 -0.136 0.000 0.818 143 A HN 0.602 nan 8.150 nan 0.000 0.443 144 Q N -0.963 118.804 119.800 -0.055 0.000 2.135 144 Q HA -0.222 4.119 4.340 0.003 0.000 0.204 144 Q C 2.320 178.304 176.000 -0.027 0.000 0.981 144 Q CA 1.759 57.540 55.803 -0.037 0.000 0.856 144 Q CB -0.469 28.258 28.738 -0.019 0.000 0.902 144 Q HN 0.776 nan 8.270 nan 0.000 0.425 145 C N 0.088 119.377 119.300 -0.020 0.000 2.466 145 C HA -0.090 4.372 4.460 0.003 0.000 0.278 145 C C 3.165 178.153 174.990 -0.003 0.000 1.288 145 C CA 1.067 60.084 59.018 -0.002 0.000 1.722 145 C CB -0.969 26.777 27.740 0.010 0.000 2.017 145 C HN 0.663 nan 8.230 nan 0.000 0.488 146 S N 0.829 116.509 115.700 -0.033 0.000 2.423 146 S HA -0.019 4.452 4.470 0.003 0.000 0.231 146 S C 1.710 176.290 174.600 -0.033 0.000 1.014 146 S CA 1.655 59.836 58.200 -0.031 0.000 0.965 146 S CB -0.544 62.556 63.200 -0.166 0.000 0.785 146 S HN 0.608 nan 8.310 nan 0.000 0.495 147 G N -0.647 108.119 108.800 -0.058 0.000 3.189 147 G HA2 0.477 4.439 3.960 0.003 0.000 0.225 147 G HA3 0.477 4.439 3.960 0.003 0.000 0.225 147 G C 0.972 175.865 174.900 -0.011 0.000 1.159 147 G CA -0.008 45.065 45.100 -0.045 0.000 0.763 147 G HN 1.332 nan 8.290 nan 0.000 0.549 148 G N -0.702 108.101 108.800 0.005 0.000 2.213 148 G HA2 -0.090 3.872 3.960 0.003 0.000 0.236 148 G HA3 -0.090 3.872 3.960 0.003 0.000 0.236 148 G C 1.432 176.345 174.900 0.021 0.000 0.991 148 G CA 0.951 46.064 45.100 0.021 0.000 0.629 148 G HN 1.076 nan 8.290 nan 0.000 0.517 149 A N 0.690 123.514 122.820 0.007 0.000 1.873 149 A HA 0.454 4.776 4.320 0.003 0.000 0.215 149 A C 2.833 180.424 177.584 0.012 0.000 1.186 149 A CA 2.869 54.909 52.037 0.006 0.000 0.616 149 A CB -0.913 18.082 19.000 -0.008 0.000 0.823 149 A HN 1.768 nan 8.150 nan 0.000 0.442 150 A N -0.082 122.744 122.820 0.011 0.000 1.902 150 A HA 0.165 4.487 4.320 0.003 0.000 0.217 150 A C 2.491 180.093 177.584 0.030 0.000 1.181 150 A CA 2.050 54.097 52.037 0.016 0.000 0.623 150 A CB -1.044 17.965 19.000 0.014 0.000 0.818 150 A HN 1.106 nan 8.150 nan 0.000 0.443 151 A N -0.495 122.348 122.820 0.038 0.000 1.978 151 A HA -0.077 4.245 4.320 0.003 0.000 0.220 151 A C 2.132 179.759 177.584 0.072 0.000 1.170 151 A CA 2.317 54.386 52.037 0.054 0.000 0.636 151 A CB -0.951 18.082 19.000 0.055 0.000 0.810 151 A HN 0.862 nan 8.150 nan 0.000 0.448 152 T N -4.453 110.142 114.554 0.068 0.000 3.085 152 T HA 0.298 4.649 4.350 0.003 0.000 0.264 152 T C 0.221 174.955 174.700 0.056 0.000 1.019 152 T CA 0.302 62.457 62.100 0.093 0.000 0.910 152 T CB 0.037 68.967 68.868 0.103 0.000 1.059 152 T HN 0.097 nan 8.240 nan 0.000 0.542 153 T N 1.659 116.228 114.554 0.026 0.000 2.807 153 T HA 0.702 5.054 4.350 0.003 0.000 0.279 153 T C 0.472 175.161 174.700 -0.019 0.000 0.993 153 T CA 0.202 62.293 62.100 -0.015 0.000 0.970 153 T CB 1.274 70.132 68.868 -0.016 0.000 0.950 153 T HN 0.783 nan 8.240 nan 0.000 0.441 154 G N 2.371 111.127 108.800 -0.075 0.000 2.384 154 G HA2 0.063 4.025 3.960 0.003 0.000 0.204 154 G HA3 0.063 4.025 3.960 0.003 0.000 0.204 154 G C -1.603 173.180 174.900 -0.195 0.000 1.237 154 G CA -0.954 44.123 45.100 -0.038 0.000 1.060 154 G HN 0.550 nan 8.290 nan 0.000 0.514 155 F N 0.319 120.172 119.950 -0.161 0.000 2.538 155 F HA 0.567 5.095 4.527 0.001 0.000 0.325 155 F C 1.343 176.997 175.800 -0.244 0.000 1.066 155 F CA 0.077 57.853 58.000 -0.374 0.000 0.946 155 F CB 1.427 40.040 39.000 -0.645 0.000 1.199 155 F HN 0.748 nan 8.300 nan 0.000 0.473 156 W N -0.195 121.255 121.300 0.251 0.000 2.465 156 W HA -0.031 4.630 4.660 0.003 0.000 0.268 156 W C 0.944 177.546 176.519 0.139 0.000 1.242 156 W CA 0.933 58.372 57.345 0.157 0.000 1.248 156 W CB -0.830 28.707 29.460 0.129 0.000 1.118 156 W HN 0.401 nan 8.180 nan 0.000 0.587 157 D N -0.323 120.008 120.400 -0.115 0.000 2.368 157 D HA 0.284 4.926 4.640 0.003 0.000 0.218 157 D C 0.865 177.157 176.300 -0.013 0.000 1.112 157 D CA 0.215 54.232 54.000 0.028 0.000 0.834 157 D CB -0.284 40.536 40.800 0.033 0.000 0.953 157 D HN 0.167 nan 8.370 nan 0.000 0.505 158 G N 0.263 109.056 108.800 -0.013 0.000 3.140 158 G HA2 0.615 4.576 3.960 0.003 0.000 0.271 158 G HA3 0.615 4.576 3.960 0.003 0.000 0.271 158 G C -2.819 172.101 174.900 0.033 0.000 1.370 158 G CA -1.396 43.705 45.100 0.002 0.000 1.014 158 G HN -0.049 nan 8.290 nan 0.000 0.541 159 P HA 0.380 nan 4.420 nan 0.000 0.278 159 P C -2.787 174.536 177.300 0.038 0.000 1.266 159 P CA -1.486 61.633 63.100 0.032 0.000 0.807 159 P CB 0.446 32.158 31.700 0.020 0.000 1.094 160 P HA 0.109 nan 4.420 nan 0.000 0.265 160 P C -0.499 176.816 177.300 0.024 0.000 1.193 160 P CA 0.796 63.917 63.100 0.034 0.000 0.765 160 P CB -0.003 31.717 31.700 0.033 0.000 0.823 161 T N 1.985 116.550 114.554 0.019 0.000 2.824 161 T HA 0.396 4.747 4.350 0.003 0.000 0.282 161 T C -0.026 174.675 174.700 0.002 0.000 0.993 161 T CA -0.654 61.452 62.100 0.010 0.000 0.967 161 T CB 0.931 69.807 68.868 0.013 0.000 0.960 161 T HN 0.264 nan 8.240 nan 0.000 0.441 162 V N 1.726 121.638 119.914 -0.002 0.000 2.881 162 V HA 0.672 4.793 4.120 0.003 0.000 0.303 162 V C 0.597 176.683 176.094 -0.013 0.000 1.070 162 V CA -0.627 61.669 62.300 -0.007 0.000 1.074 162 V CB 1.335 33.154 31.823 -0.007 0.000 1.012 162 V HN 0.848 nan 8.190 nan 0.000 0.482 163 S N 2.858 118.549 115.700 -0.015 0.000 2.586 163 S HA 0.548 5.020 4.470 0.003 0.000 0.274 163 S C 1.330 175.918 174.600 -0.019 0.000 1.281 163 S CA 0.029 58.216 58.200 -0.021 0.000 1.035 163 S CB 1.054 64.241 63.200 -0.022 0.000 0.962 163 S HN 1.434 nan 8.310 nan 0.000 0.512 164 G N 2.710 111.496 108.800 -0.023 0.000 2.422 164 G HA2 0.194 4.156 3.960 0.003 0.000 0.218 164 G HA3 0.194 4.156 3.960 0.003 0.000 0.218 164 G C 0.640 175.533 174.900 -0.012 0.000 1.140 164 G CA 0.501 45.589 45.100 -0.021 0.000 0.775 164 G HN 1.118 nan 8.290 nan 0.000 0.545 165 A N 0.234 123.048 122.820 -0.011 0.000 2.445 165 A HA 0.601 4.923 4.320 0.003 0.000 0.242 165 A C 0.869 178.461 177.584 0.013 0.000 1.075 165 A CA 0.384 52.422 52.037 0.002 0.000 0.777 165 A CB 0.415 19.413 19.000 -0.004 0.000 1.013 165 A HN 0.984 nan 8.150 nan 0.000 0.493 166 A N 2.822 125.664 122.820 0.036 0.000 3.037 166 A HA 0.432 4.754 4.320 0.003 0.000 0.272 166 A C 0.988 178.594 177.584 0.038 0.000 1.723 166 A CA -0.370 51.695 52.037 0.046 0.000 1.413 166 A CB -0.839 18.214 19.000 0.089 0.000 1.112 166 A HN 0.848 nan 8.150 nan 0.000 0.606 167 L N 0.904 122.136 121.223 0.015 0.000 2.131 167 L HA -0.129 4.212 4.340 0.003 0.000 0.210 167 L C 2.603 179.461 176.870 -0.020 0.000 1.092 167 L CA 1.495 56.335 54.840 -0.000 0.000 0.759 167 L CB -0.310 41.741 42.059 -0.014 0.000 0.903 167 L HN 0.675 nan 8.230 nan 0.000 0.435 168 G N -0.746 108.044 108.800 -0.017 0.000 2.417 168 G HA2 -0.148 3.813 3.960 0.003 0.000 0.212 168 G HA3 -0.148 3.813 3.960 0.003 0.000 0.212 168 G C 1.012 175.902 174.900 -0.016 0.000 1.187 168 G CA 0.438 45.518 45.100 -0.034 0.000 0.804 168 G HN 0.217 nan 8.290 nan 0.000 0.534 169 D N 0.431 120.843 120.400 0.019 0.000 2.278 169 D HA 0.058 4.699 4.640 0.003 0.000 0.228 169 D C 2.907 179.241 176.300 0.056 0.000 1.020 169 D CA 1.021 55.040 54.000 0.030 0.000 0.922 169 D CB -0.529 40.293 40.800 0.037 0.000 1.051 169 D HN 0.125 nan 8.370 nan 0.000 0.452 170 S N 0.696 116.459 115.700 0.105 0.000 2.383 170 S HA -0.190 4.282 4.470 0.003 0.000 0.229 170 S C 1.679 176.352 174.600 0.121 0.000 1.030 170 S CA 1.251 59.543 58.200 0.152 0.000 1.002 170 S CB -0.379 62.945 63.200 0.207 0.000 0.829 170 S HN 0.234 nan 8.310 nan 0.000 0.467 171 N N 1.490 120.251 118.700 0.102 0.000 2.104 171 N HA -0.084 4.658 4.740 0.003 0.000 0.190 171 N C 1.639 177.246 175.510 0.162 0.000 1.024 171 N CA 1.898 55.029 53.050 0.136 0.000 0.853 171 N CB -0.472 38.059 38.487 0.074 0.000 1.008 171 N HN 0.209 nan 8.380 nan 0.000 0.424 172 S N -0.897 114.828 115.700 0.042 0.000 2.370 172 S HA -0.047 4.425 4.470 0.003 0.000 0.226 172 S C 1.940 176.585 174.600 0.076 0.000 1.033 172 S CA 1.228 59.434 58.200 0.009 0.000 1.011 172 S CB -1.012 62.163 63.200 -0.041 0.000 0.852 172 S HN 0.650 nan 8.310 nan 0.000 0.457 173 G N 1.607 110.451 108.800 0.073 0.000 2.422 173 G HA2 -0.165 3.797 3.960 0.003 0.000 0.218 173 G HA3 -0.165 3.797 3.960 0.003 0.000 0.218 173 G C 1.331 176.287 174.900 0.093 0.000 1.146 173 G CA 0.784 45.925 45.100 0.068 0.000 0.769 173 G HN 0.314 nan 8.290 nan 0.000 0.547 174 M N 0.040 119.719 119.600 0.132 0.000 2.175 174 M HA 0.041 4.522 4.480 0.003 0.000 0.264 174 M C 2.158 178.508 176.300 0.082 0.000 1.063 174 M CA 1.050 56.422 55.300 0.120 0.000 1.119 174 M CB -1.156 31.523 32.600 0.132 0.000 1.377 174 M HN 0.272 nan 8.290 nan 0.000 0.415 175 H N -0.041 119.046 119.070 0.028 0.000 2.357 175 H HA -0.084 4.474 4.556 0.003 0.000 0.301 175 H C 1.858 177.188 175.328 0.002 0.000 1.082 175 H CA 1.388 57.444 56.048 0.014 0.000 1.342 175 H CB -0.217 29.547 29.762 0.003 0.000 1.389 175 H HN 0.143 nan 8.280 nan 0.000 0.511 176 L N -0.127 121.165 121.223 0.115 0.000 2.141 176 L HA -0.121 4.220 4.340 0.003 0.000 0.209 176 L C 2.282 179.164 176.870 0.021 0.000 1.094 176 L CA 1.381 56.249 54.840 0.047 0.000 0.763 176 L CB -0.455 41.617 42.059 0.022 0.000 0.908 176 L HN 0.312 nan 8.230 nan 0.000 0.437 177 M N -1.279 118.336 119.600 0.025 0.000 2.117 177 M HA -0.226 4.255 4.480 0.003 0.000 0.262 177 M C 2.132 178.423 176.300 -0.014 0.000 1.065 177 M CA 1.829 57.133 55.300 0.007 0.000 1.114 177 M CB -0.129 32.486 32.600 0.026 0.000 1.361 177 M HN 0.292 nan 8.290 nan 0.000 0.408 178 I N -0.326 120.229 120.570 -0.024 0.000 2.163 178 I HA -0.237 3.935 4.170 0.003 0.000 0.243 178 I C 2.496 178.599 176.117 -0.022 0.000 1.085 178 I CA 1.528 62.803 61.300 -0.042 0.000 1.347 178 I CB -1.091 36.864 38.000 -0.074 0.000 1.044 178 I HN 0.454 nan 8.210 nan 0.000 0.408 179 G N 1.057 109.852 108.800 -0.008 0.000 2.421 179 G HA2 -0.210 3.752 3.960 0.003 0.000 0.216 179 G HA3 -0.210 3.752 3.960 0.003 0.000 0.216 179 G C 1.702 176.594 174.900 -0.013 0.000 1.171 179 G CA 0.728 45.823 45.100 -0.008 0.000 0.775 179 G HN 0.317 nan 8.290 nan 0.000 0.543 180 I N 0.367 120.929 120.570 -0.013 0.000 2.163 180 I HA -0.156 4.015 4.170 0.003 0.000 0.243 180 I C 2.716 178.828 176.117 -0.008 0.000 1.085 180 I CA 0.808 62.100 61.300 -0.012 0.000 1.347 180 I CB -0.203 37.789 38.000 -0.012 0.000 1.044 180 I HN 0.122 nan 8.210 nan 0.000 0.408 181 L N 0.272 121.488 121.223 -0.013 0.000 2.141 181 L HA -0.176 4.166 4.340 0.003 0.000 0.209 181 L C 2.780 179.650 176.870 0.001 0.000 1.094 181 L CA 1.118 55.952 54.840 -0.011 0.000 0.763 181 L CB -0.657 41.384 42.059 -0.030 0.000 0.908 181 L HN 0.250 nan 8.230 nan 0.000 0.437 182 A N 0.018 122.836 122.820 -0.003 0.000 1.898 182 A HA -0.104 4.218 4.320 0.003 0.000 0.216 182 A C 2.539 180.133 177.584 0.016 0.000 1.181 182 A CA 1.487 53.527 52.037 0.004 0.000 0.620 182 A CB -0.593 18.406 19.000 -0.002 0.000 0.819 182 A HN 0.372 nan 8.150 nan 0.000 0.442 183 A N -0.257 122.569 122.820 0.010 0.000 1.933 183 A HA -0.032 4.290 4.320 0.003 0.000 0.218 183 A C 2.134 179.737 177.584 0.031 0.000 1.175 183 A CA 1.446 53.493 52.037 0.016 0.000 0.628 183 A CB -0.569 18.433 19.000 0.003 0.000 0.814 183 A HN 0.468 nan 8.150 nan 0.000 0.444 184 L N -0.890 120.353 121.223 0.032 0.000 2.093 184 L HA -0.142 4.199 4.340 0.003 0.000 0.208 184 L C 2.671 179.622 176.870 0.135 0.000 1.085 184 L CA 1.217 56.086 54.840 0.050 0.000 0.755 184 L CB -0.354 41.733 42.059 0.046 0.000 0.904 184 L HN 0.361 nan 8.230 nan 0.000 0.435 185 E N -0.206 120.067 120.200 0.121 0.000 2.152 185 E HA -0.203 4.148 4.350 0.003 0.000 0.192 185 E C 2.121 178.799 176.600 0.129 0.000 0.983 185 E CA 0.850 57.336 56.400 0.144 0.000 0.818 185 E CB -0.033 29.697 29.700 0.051 0.000 0.758 185 E HN 0.333 nan 8.360 nan 0.000 0.467 186 M N 0.641 120.289 119.600 0.081 0.000 2.159 186 M HA -0.170 4.312 4.480 0.003 0.000 0.263 186 M C 2.183 178.524 176.300 0.068 0.000 1.063 186 M CA 1.379 56.717 55.300 0.064 0.000 1.110 186 M CB -0.397 32.230 32.600 0.045 0.000 1.374 186 M HN -0.062 nan 8.290 nan 0.000 0.411 187 R N -1.212 119.319 120.500 0.053 0.000 2.148 187 R HA -0.171 4.170 4.340 0.003 0.000 0.223 187 R C 1.714 177.997 176.300 -0.028 0.000 1.088 187 R CA 1.532 57.634 56.100 0.003 0.000 0.985 187 R CB -0.388 29.891 30.300 -0.035 0.000 0.880 187 R HN 0.460 nan 8.270 nan 0.000 0.451 188 H N -0.088 118.987 119.070 0.008 0.000 2.457 188 H HA -0.071 4.487 4.556 0.003 0.000 0.297 188 H C 1.630 176.961 175.328 0.006 0.000 1.092 188 H CA 1.996 58.046 56.048 0.004 0.000 1.309 188 H CB 0.297 30.058 29.762 -0.001 0.000 1.382 188 H HN 0.200 nan 8.280 nan 0.000 0.535 189 K N -0.914 119.556 120.400 0.116 0.000 2.168 189 K HA 0.008 4.329 4.320 0.003 0.000 0.201 189 K C 2.009 178.636 176.600 0.044 0.000 1.049 189 K CA 1.458 57.788 56.287 0.070 0.000 0.974 189 K CB 0.380 32.915 32.500 0.058 0.000 0.792 189 K HN 0.344 nan 8.250 nan 0.000 0.463 190 T N -2.780 111.797 114.554 0.038 0.000 3.037 190 T HA 0.146 4.497 4.350 0.003 0.000 0.251 190 T C 1.439 176.150 174.700 0.018 0.000 1.079 190 T CA 0.546 62.664 62.100 0.030 0.000 1.067 190 T CB 0.423 69.313 68.868 0.037 0.000 0.948 190 T HN 0.307 nan 8.240 nan 0.000 0.496 191 G N 2.031 110.834 108.800 0.006 0.000 2.187 191 G HA2 -0.242 3.719 3.960 0.003 0.000 0.261 191 G HA3 -0.242 3.719 3.960 0.003 0.000 0.261 191 G C 0.033 174.931 174.900 -0.002 0.000 1.000 191 G CA 0.147 45.241 45.100 -0.010 0.000 0.718 191 G HN 0.690 nan 8.290 nan 0.000 0.519 192 R N -0.429 120.081 120.500 0.017 0.000 2.686 192 R HA 0.595 4.936 4.340 0.003 0.000 0.283 192 R C 0.435 176.781 176.300 0.076 0.000 0.978 192 R CA -0.228 55.897 56.100 0.042 0.000 0.897 192 R CB 1.662 31.994 30.300 0.052 0.000 1.192 192 R HN 0.331 nan 8.270 nan 0.000 0.457 193 G N 0.997 109.869 108.800 0.120 0.000 2.476 193 G HA2 0.335 4.297 3.960 0.003 0.000 0.269 193 G HA3 0.335 4.297 3.960 0.003 0.000 0.269 193 G C -0.495 174.596 174.900 0.318 0.000 1.195 193 G CA -0.205 45.011 45.100 0.194 0.000 0.843 193 G HN 0.386 nan 8.290 nan 0.000 0.545 194 Q N -0.739 119.191 119.800 0.216 0.000 2.495 194 Q HA 0.393 4.735 4.340 0.003 0.000 0.283 194 Q C -0.668 175.171 176.000 -0.268 0.000 1.097 194 Q CA -0.890 54.979 55.803 0.110 0.000 0.836 194 Q CB 2.496 31.252 28.738 0.030 0.000 1.426 194 Q HN 0.504 nan 8.270 nan 0.000 0.459 195 K N 0.951 120.969 120.400 -0.638 0.000 2.183 195 K HA 0.470 4.792 4.320 0.003 0.000 0.274 195 K C -1.317 175.066 176.600 -0.361 0.000 1.009 195 K CA -0.336 55.470 56.287 -0.802 0.000 0.888 195 K CB 0.883 32.639 32.500 -1.241 0.000 1.078 195 K HN 0.337 nan 8.250 nan 0.000 0.459 196 V N 1.416 121.181 119.914 -0.248 0.000 2.735 196 V HA 0.862 4.984 4.120 0.003 0.000 0.310 196 V C -0.776 175.249 176.094 -0.115 0.000 1.061 196 V CA -1.145 61.071 62.300 -0.139 0.000 0.913 196 V CB 1.466 33.241 31.823 -0.081 0.000 1.005 196 V HN 0.884 nan 8.190 nan 0.000 0.428 197 A N 2.769 125.541 122.820 -0.079 0.000 2.455 197 A HA 0.889 5.211 4.320 0.003 0.000 0.300 197 A C -1.337 176.228 177.584 -0.031 0.000 1.040 197 A CA -0.600 51.403 52.037 -0.057 0.000 0.697 197 A CB 2.131 21.096 19.000 -0.060 0.000 1.265 197 A HN 0.838 nan 8.150 nan 0.000 0.407 198 V N 1.554 121.452 119.914 -0.027 0.000 2.487 198 V HA 0.701 4.822 4.120 0.003 0.000 0.298 198 V C 0.503 176.569 176.094 -0.047 0.000 1.028 198 V CA -0.255 62.032 62.300 -0.022 0.000 0.860 198 V CB 1.598 33.423 31.823 0.004 0.000 0.991 198 V HN 1.368 nan 8.190 nan 0.000 0.427 199 A N 4.805 127.589 122.820 -0.060 0.000 2.310 199 A HA 0.629 4.951 4.320 0.003 0.000 0.299 199 A C 0.925 178.420 177.584 -0.149 0.000 1.147 199 A CA -0.454 51.525 52.037 -0.096 0.000 0.818 199 A CB 0.725 19.679 19.000 -0.076 0.000 1.096 199 A HN 0.906 nan 8.150 nan 0.000 0.495 200 M N 0.658 120.147 119.600 -0.186 0.000 2.159 200 M HA -0.184 4.298 4.480 0.003 0.000 0.263 200 M C 2.247 178.404 176.300 -0.237 0.000 1.063 200 M CA 1.845 57.026 55.300 -0.198 0.000 1.110 200 M CB -0.208 32.282 32.600 -0.184 0.000 1.374 200 M HN 0.983 nan 8.290 nan 0.000 0.411 201 Q N 0.709 120.315 119.800 -0.323 0.000 2.096 201 Q HA -0.227 4.115 4.340 0.003 0.000 0.204 201 Q C 1.088 176.983 176.000 -0.174 0.000 0.982 201 Q CA 1.849 57.472 55.803 -0.299 0.000 0.850 201 Q CB 0.065 28.537 28.738 -0.443 0.000 0.901 201 Q HN 0.445 nan 8.270 nan 0.000 0.422 202 D N 0.066 120.377 120.400 -0.149 0.000 2.149 202 D HA -0.071 4.571 4.640 0.003 0.000 0.201 202 D C 1.691 177.885 176.300 -0.176 0.000 0.972 202 D CA 1.272 55.211 54.000 -0.103 0.000 0.835 202 D CB -0.263 40.502 40.800 -0.059 0.000 0.966 202 D HN 0.395 nan 8.370 nan 0.000 0.476 203 A N 0.538 123.185 122.820 -0.289 0.000 1.902 203 A HA -0.121 4.201 4.320 0.003 0.000 0.217 203 A C 2.449 179.820 177.584 -0.356 0.000 1.181 203 A CA 1.112 52.802 52.037 -0.578 0.000 0.623 203 A CB -0.704 17.941 19.000 -0.592 0.000 0.818 203 A HN 0.136 nan 8.150 nan 0.000 0.443 204 V N -0.333 119.456 119.914 -0.209 0.000 2.295 204 V HA -0.219 3.903 4.120 0.003 0.000 0.246 204 V C 2.464 178.511 176.094 -0.079 0.000 1.049 204 V CA 1.899 64.126 62.300 -0.121 0.000 1.024 204 V CB -0.785 30.977 31.823 -0.102 0.000 0.648 204 V HN 0.546 nan 8.190 nan 0.000 0.447 205 L N 1.013 122.191 121.223 -0.075 0.000 2.083 205 L HA -0.166 4.175 4.340 0.003 0.000 0.209 205 L C 2.187 179.049 176.870 -0.013 0.000 1.083 205 L CA 2.122 56.943 54.840 -0.031 0.000 0.752 205 L CB -1.297 40.750 42.059 -0.020 0.000 0.899 205 L HN 0.433 nan 8.230 nan 0.000 0.433 206 N N -0.544 118.143 118.700 -0.022 0.000 2.094 206 N HA -0.213 4.529 4.740 0.003 0.000 0.191 206 N C 1.750 177.290 175.510 0.051 0.000 1.023 206 N CA 1.727 54.799 53.050 0.036 0.000 0.857 206 N CB -0.243 38.306 38.487 0.104 0.000 1.013 206 N HN 0.456 nan 8.380 nan 0.000 0.426 207 L N -0.675 120.567 121.223 0.032 0.000 2.240 207 L HA 0.027 4.369 4.340 0.003 0.000 0.211 207 L C 1.189 178.072 176.870 0.022 0.000 1.106 207 L CA 0.448 55.311 54.840 0.038 0.000 0.793 207 L CB -0.021 42.057 42.059 0.032 0.000 0.927 207 L HN 0.036 nan 8.230 nan 0.000 0.446 208 V N -0.335 119.587 119.914 0.014 0.000 3.499 208 V HA 0.002 4.124 4.120 0.003 0.000 0.308 208 V C 2.204 178.313 176.094 0.026 0.000 1.319 208 V CA 0.254 62.565 62.300 0.019 0.000 1.194 208 V CB -0.376 31.456 31.823 0.014 0.000 1.072 208 V HN 0.375 nan 8.190 nan 0.000 0.426 209 R N 0.780 121.296 120.500 0.026 0.000 2.119 209 R HA -0.232 4.109 4.340 0.003 0.000 0.246 209 R C 2.172 178.489 176.300 0.029 0.000 1.146 209 R CA 2.073 58.189 56.100 0.027 0.000 0.962 209 R CB -0.272 30.044 30.300 0.028 0.000 0.863 209 R HN 0.474 nan 8.270 nan 0.000 0.442 210 I N 1.406 121.995 120.570 0.031 0.000 2.335 210 I HA -0.278 3.894 4.170 0.003 0.000 0.251 210 I C 1.493 177.645 176.117 0.058 0.000 1.129 210 I CA 1.675 62.998 61.300 0.039 0.000 1.402 210 I CB 0.025 38.046 38.000 0.036 0.000 1.069 210 I HN 0.084 nan 8.210 nan 0.000 0.424 211 K N -0.447 119.990 120.400 0.062 0.000 2.305 211 K HA 0.013 4.335 4.320 0.003 0.000 0.199 211 K C 1.933 178.564 176.600 0.053 0.000 1.047 211 K CA 0.665 56.999 56.287 0.079 0.000 0.976 211 K CB -0.404 32.147 32.500 0.085 0.000 0.765 211 K HN 0.296 nan 8.250 nan 0.000 0.474 212 L N 1.710 122.956 121.223 0.038 0.000 2.131 212 L HA -0.001 4.341 4.340 0.003 0.000 0.206 212 L C 2.524 179.404 176.870 0.017 0.000 1.087 212 L CA 1.366 56.221 54.840 0.025 0.000 0.767 212 L CB -0.350 41.722 42.059 0.022 0.000 0.917 212 L HN 0.029 nan 8.230 nan 0.000 0.441 213 R N -0.300 120.212 120.500 0.019 0.000 2.094 213 R HA -0.211 4.130 4.340 0.003 0.000 0.239 213 R C 1.763 178.065 176.300 0.004 0.000 1.137 213 R CA 2.227 58.334 56.100 0.011 0.000 0.943 213 R CB -0.484 29.826 30.300 0.016 0.000 0.850 213 R HN 0.398 nan 8.270 nan 0.000 0.433 214 D N 0.088 120.501 120.400 0.021 0.000 2.144 214 D HA -0.177 4.465 4.640 0.003 0.000 0.199 214 D C 1.917 178.192 176.300 -0.042 0.000 0.984 214 D CA 1.121 55.119 54.000 -0.004 0.000 0.834 214 D CB -0.295 40.535 40.800 0.050 0.000 0.955 214 D HN 0.261 nan 8.370 nan 0.000 0.465 215 Q N 0.859 120.651 119.800 -0.013 0.000 2.084 215 Q HA -0.143 4.198 4.340 0.003 0.000 0.202 215 Q C 1.924 177.909 176.000 -0.025 0.000 0.978 215 Q CA 1.538 57.332 55.803 -0.015 0.000 0.844 215 Q CB -0.143 28.599 28.738 0.006 0.000 0.898 215 Q HN 0.351 nan 8.270 nan 0.000 0.426 216 Q N -0.730 119.057 119.800 -0.021 0.000 2.123 216 Q HA -0.056 4.286 4.340 0.003 0.000 0.199 216 Q C 2.187 178.163 176.000 -0.040 0.000 0.966 216 Q CA 1.081 56.870 55.803 -0.024 0.000 0.845 216 Q CB -0.031 28.697 28.738 -0.016 0.000 0.907 216 Q HN 0.314 nan 8.270 nan 0.000 0.439 217 R N 0.282 120.750 120.500 -0.053 0.000 2.081 217 R HA -0.147 4.195 4.340 0.003 0.000 0.235 217 R C 2.237 178.471 176.300 -0.110 0.000 1.131 217 R CA 1.016 57.069 56.100 -0.078 0.000 0.960 217 R CB -0.363 29.884 30.300 -0.088 0.000 0.856 217 R HN 0.146 nan 8.270 nan 0.000 0.436 218 L N 1.593 122.741 121.223 -0.123 0.000 2.046 218 L HA -0.154 4.187 4.340 0.003 0.000 0.208 218 L C 1.655 178.482 176.870 -0.072 0.000 1.077 218 L CA 1.839 56.600 54.840 -0.133 0.000 0.747 218 L CB -0.295 41.702 42.059 -0.103 0.000 0.896 218 L HN 0.129 nan 8.230 nan 0.000 0.432 219 E N -1.006 119.165 120.200 -0.048 0.000 2.106 219 E HA -0.176 4.175 4.350 0.003 0.000 0.192 219 E C 2.286 178.867 176.600 -0.032 0.000 0.984 219 E CA 0.967 57.350 56.400 -0.029 0.000 0.806 219 E CB -0.048 29.640 29.700 -0.019 0.000 0.750 219 E HN 0.459 nan 8.360 nan 0.000 0.458 220 R N -0.206 120.270 120.500 -0.040 0.000 2.093 220 R HA -0.038 4.303 4.340 0.003 0.000 0.224 220 R C 2.263 178.537 176.300 -0.043 0.000 1.101 220 R CA 1.773 57.850 56.100 -0.037 0.000 0.979 220 R CB 0.090 30.367 30.300 -0.038 0.000 0.877 220 R HN 0.237 nan 8.270 nan 0.000 0.441 221 T N -5.526 108.992 114.554 -0.061 0.000 2.954 221 T HA 0.248 4.600 4.350 0.003 0.000 0.252 221 T C 1.366 176.021 174.700 -0.074 0.000 0.983 221 T CA 0.437 62.496 62.100 -0.068 0.000 0.941 221 T CB 1.229 70.046 68.868 -0.086 0.000 1.141 221 T HN 0.302 nan 8.240 nan 0.000 0.500 222 G N 1.494 110.245 108.800 -0.082 0.000 2.179 222 G HA2 -0.191 3.771 3.960 0.003 0.000 0.260 222 G HA3 -0.191 3.771 3.960 0.003 0.000 0.260 222 G C -0.094 174.734 174.900 -0.120 0.000 0.977 222 G CA 0.332 45.395 45.100 -0.062 0.000 0.641 222 G HN 0.887 nan 8.290 nan 0.000 0.533 223 I N -0.363 120.042 120.570 -0.275 0.000 2.841 223 I HA 0.613 4.784 4.170 0.003 0.000 0.298 223 I C -1.152 174.529 176.117 -0.726 0.000 1.304 223 I CA -1.426 59.538 61.300 -0.560 0.000 1.019 223 I CB 1.713 39.550 38.000 -0.271 0.000 1.282 223 I HN -0.042 nan 8.210 nan 0.000 0.432 224 L N 7.300 127.762 121.223 -1.270 0.000 2.384 224 L HA 0.484 4.826 4.340 0.003 0.000 0.261 224 L C 0.980 177.692 176.870 -0.262 0.000 1.024 224 L CA -0.345 54.080 54.840 -0.691 0.000 0.899 224 L CB 1.522 43.056 42.059 -0.874 0.000 1.243 224 L HN 0.804 nan 8.230 nan 0.000 0.449 225 A N 2.047 124.837 122.820 -0.049 0.000 2.067 225 A HA -0.124 4.197 4.320 0.003 0.000 0.219 225 A C 1.967 179.686 177.584 0.225 0.000 1.158 225 A CA 1.264 53.349 52.037 0.080 0.000 0.661 225 A CB -0.139 18.940 19.000 0.131 0.000 0.801 225 A HN 0.790 nan 8.150 nan 0.000 0.452 226 E N -1.114 119.310 120.200 0.374 0.000 2.502 226 E HA -0.047 4.305 4.350 0.003 0.000 0.194 226 E C -0.616 176.168 176.600 0.307 0.000 1.062 226 E CA -0.103 56.535 56.400 0.397 0.000 0.867 226 E CB -0.347 29.561 29.700 0.346 0.000 0.888 226 E HN 0.540 nan 8.360 nan 0.000 0.510 227 Y N 0.911 121.310 120.300 0.165 0.000 2.335 227 Y HA 0.250 4.803 4.550 0.005 0.000 0.323 227 Y C -1.344 174.610 175.900 0.090 0.000 1.224 227 Y CA -2.405 55.815 58.100 0.201 0.000 1.241 227 Y CB 1.232 39.909 38.460 0.360 0.000 1.235 227 Y HN -0.155 nan 8.280 nan 0.000 0.492 228 P HA -0.181 nan 4.420 nan 0.000 0.216 228 P C 0.797 178.008 177.300 -0.149 0.000 1.150 228 P CA 1.619 64.612 63.100 -0.178 0.000 0.837 228 P CB 0.313 31.879 31.700 -0.223 0.000 0.786 229 Q N -0.705 119.033 119.800 -0.103 0.000 2.364 229 Q HA -0.043 4.299 4.340 0.003 0.000 0.209 229 Q C 2.084 178.032 176.000 -0.086 0.000 0.977 229 Q CA 1.482 57.130 55.803 -0.259 0.000 0.885 229 Q CB -0.978 27.402 28.738 -0.595 0.000 0.941 229 Q HN 0.212 nan 8.270 nan 0.000 0.464 230 A N 0.267 123.188 122.820 0.168 0.000 2.119 230 A HA -0.107 4.214 4.320 0.003 0.000 0.217 230 A C 1.038 178.607 177.584 -0.025 0.000 1.153 230 A CA 0.109 52.242 52.037 0.159 0.000 0.692 230 A CB -0.186 18.916 19.000 0.169 0.000 0.799 230 A HN 0.351 nan 8.150 nan 0.000 0.458 231 Q N 1.035 120.776 119.800 -0.098 0.000 2.293 231 Q HA 0.234 4.576 4.340 0.003 0.000 0.263 231 Q C -2.549 173.400 176.000 -0.085 0.000 1.002 231 Q CA -2.209 53.512 55.803 -0.136 0.000 0.910 231 Q CB 0.539 29.142 28.738 -0.224 0.000 1.185 231 Q HN 0.127 nan 8.270 nan 0.000 0.401 232 P HA -0.101 nan 4.420 nan 0.000 0.264 232 P C -0.884 176.393 177.300 -0.037 0.000 1.183 232 P CA 0.767 63.825 63.100 -0.071 0.000 0.763 232 P CB 0.186 31.850 31.700 -0.059 0.000 0.807 233 N N 0.199 118.846 118.700 -0.089 0.000 2.721 233 N HA -0.301 4.440 4.740 0.003 0.000 0.249 233 N C -0.125 175.417 175.510 0.053 0.000 1.072 233 N CA 0.869 53.901 53.050 -0.031 0.000 0.710 233 N CB -2.280 36.301 38.487 0.155 0.000 0.993 233 N HN 0.329 nan 8.380 nan 0.000 0.547 234 F N -0.154 119.642 119.950 -0.257 0.000 2.399 234 F HA 0.529 5.057 4.527 0.001 0.000 0.282 234 F C 1.110 176.779 175.800 -0.218 0.000 1.027 234 F CA 0.676 58.590 58.000 -0.143 0.000 1.333 234 F CB -0.075 38.804 39.000 -0.202 0.000 1.132 234 F HN 0.309 nan 8.300 nan 0.000 0.590 235 A N 0.541 122.928 122.820 -0.722 0.000 2.301 235 A HA 0.592 4.914 4.320 0.003 0.000 0.312 235 A C -1.616 175.470 177.584 -0.830 0.000 1.182 235 A CA -0.182 51.346 52.037 -0.847 0.000 0.826 235 A CB -0.147 18.130 19.000 -1.205 0.000 1.134 235 A HN 0.263 nan 8.150 nan 0.000 0.501 236 F N 0.885 120.820 119.950 -0.025 0.000 2.588 236 F HA 0.396 4.924 4.527 0.002 0.000 0.310 236 F C 0.269 176.188 175.800 0.198 0.000 1.082 236 F CA -0.896 57.136 58.000 0.053 0.000 0.929 236 F CB 1.848 40.858 39.000 0.018 0.000 1.254 236 F HN 0.740 nan 8.300 nan 0.000 0.455 237 D N 0.704 121.285 120.400 0.301 0.000 2.398 237 D HA 0.137 4.779 4.640 0.003 0.000 0.264 237 D C 1.228 177.639 176.300 0.186 0.000 1.263 237 D CA -0.509 53.635 54.000 0.240 0.000 1.037 237 D CB 0.369 41.264 40.800 0.157 0.000 1.101 237 D HN 0.676 nan 8.370 nan 0.000 0.551 238 R N -0.901 119.671 120.500 0.120 0.000 2.237 238 R HA -0.059 4.282 4.340 0.003 0.000 0.219 238 R C 0.057 176.393 176.300 0.060 0.000 1.080 238 R CA 1.032 57.178 56.100 0.076 0.000 0.995 238 R CB -0.359 29.970 30.300 0.048 0.000 0.875 238 R HN 0.320 nan 8.270 nan 0.000 0.462 239 D N 0.090 120.532 120.400 0.070 0.000 2.339 239 D HA 0.099 4.741 4.640 0.003 0.000 0.217 239 D C 0.909 177.242 176.300 0.055 0.000 1.050 239 D CA 0.955 54.986 54.000 0.051 0.000 0.856 239 D CB 0.929 41.758 40.800 0.048 0.000 0.922 239 D HN 0.545 nan 8.370 nan 0.000 0.518 240 G N 1.302 110.155 108.800 0.089 0.000 2.157 240 G HA2 -0.236 3.725 3.960 0.003 0.000 0.239 240 G HA3 -0.236 3.725 3.960 0.003 0.000 0.239 240 G C 0.201 175.226 174.900 0.208 0.000 0.982 240 G CA -0.465 44.686 45.100 0.085 0.000 0.650 240 G HN 0.197 nan 8.290 nan 0.000 0.527 241 N N 1.616 120.431 118.700 0.192 0.000 2.530 241 N HA 0.354 5.095 4.740 0.003 0.000 0.273 241 N C -2.594 173.025 175.510 0.181 0.000 1.173 241 N CA -0.952 52.201 53.050 0.171 0.000 0.967 241 N CB 0.836 39.375 38.487 0.088 0.000 1.109 241 N HN 0.048 nan 8.380 nan 0.000 0.453 242 P HA 0.065 nan 4.420 nan 0.000 0.265 242 P C -0.424 176.748 177.300 -0.213 0.000 1.187 242 P CA 0.487 63.498 63.100 -0.149 0.000 0.766 242 P CB 0.570 32.215 31.700 -0.092 0.000 0.820 243 L N 2.756 123.754 121.223 -0.376 0.000 2.345 243 L HA 0.405 4.747 4.340 0.003 0.000 0.274 243 L C 0.311 176.949 176.870 -0.387 0.000 0.999 243 L CA -0.228 54.423 54.840 -0.315 0.000 0.849 243 L CB 1.288 43.164 42.059 -0.305 0.000 1.220 243 L HN 0.424 nan 8.230 nan 0.000 0.422 244 S N 0.837 116.345 115.700 -0.320 0.000 2.667 244 S HA 0.537 5.009 4.470 0.003 0.000 0.292 244 S C 0.273 174.671 174.600 -0.336 0.000 1.126 244 S CA -0.727 57.283 58.200 -0.316 0.000 0.881 244 S CB 1.218 64.318 63.200 -0.167 0.000 1.132 244 S HN 0.374 nan 8.310 nan 0.000 0.492 245 F N 0.997 120.894 119.950 -0.089 0.000 2.771 245 F HA 0.061 4.588 4.527 0.000 0.000 0.299 245 F C 1.571 177.333 175.800 -0.063 0.000 1.177 245 F CA 0.269 58.221 58.000 -0.080 0.000 1.450 245 F CB -0.157 38.789 39.000 -0.089 0.000 1.114 245 F HN 0.545 nan 8.300 nan 0.000 0.587 246 D N -0.148 120.285 120.400 0.055 0.000 2.178 246 D HA -0.214 4.427 4.640 0.003 0.000 0.201 246 D C 1.748 178.054 176.300 0.009 0.000 0.980 246 D CA 1.225 55.239 54.000 0.023 0.000 0.842 246 D CB -0.244 40.553 40.800 -0.005 0.000 0.948 246 D HN 0.390 nan 8.370 nan 0.000 0.472 247 N N -0.541 118.149 118.700 -0.017 0.000 2.181 247 N HA 0.066 4.807 4.740 0.003 0.000 0.207 247 N C -0.164 175.337 175.510 -0.015 0.000 1.182 247 N CA -0.119 52.920 53.050 -0.018 0.000 0.893 247 N CB 1.128 39.594 38.487 -0.034 0.000 1.032 247 N HN 0.001 nan 8.380 nan 0.000 0.513 248 I N 1.614 122.174 120.570 -0.017 0.000 2.352 248 I HA 0.060 4.231 4.170 0.003 0.000 0.290 248 I C 1.256 177.417 176.117 0.074 0.000 1.036 248 I CA 0.026 61.328 61.300 0.003 0.000 1.336 248 I CB 1.735 39.678 38.000 -0.095 0.000 1.407 248 I HN 0.066 nan 8.210 nan 0.000 0.497 249 T N -0.192 114.391 114.554 0.049 0.000 3.010 249 T HA 0.154 4.505 4.350 0.003 0.000 0.257 249 T C 0.536 175.260 174.700 0.040 0.000 1.020 249 T CA -0.289 61.837 62.100 0.044 0.000 0.938 249 T CB 0.351 69.235 68.868 0.027 0.000 1.049 249 T HN 0.415 nan 8.240 nan 0.000 0.522 250 S N 0.798 116.526 115.700 0.046 0.000 2.526 250 S HA 0.596 5.067 4.470 0.003 0.000 0.293 250 S C -0.321 174.314 174.600 0.057 0.000 1.092 250 S CA -0.603 57.624 58.200 0.044 0.000 0.980 250 S CB 1.582 64.808 63.200 0.044 0.000 1.048 250 S HN 0.232 nan 8.310 nan 0.000 0.483 251 V N 6.821 126.765 119.914 0.049 0.000 2.539 251 V HA 0.148 4.270 4.120 0.003 0.000 0.300 251 V C -1.513 174.649 176.094 0.113 0.000 1.019 251 V CA -0.421 61.911 62.300 0.054 0.000 1.160 251 V CB -0.446 31.420 31.823 0.071 0.000 0.901 251 V HN 0.717 nan 8.190 nan 0.000 0.481 252 P HA 0.355 nan 4.420 nan 0.000 0.281 252 P C -0.575 176.918 177.300 0.321 0.000 1.281 252 P CA -0.975 62.244 63.100 0.198 0.000 0.811 252 P CB 0.998 32.786 31.700 0.147 0.000 1.154 253 R N -0.522 120.147 120.500 0.282 0.000 2.442 253 R HA 0.376 4.718 4.340 0.003 0.000 0.291 253 R C 1.230 177.778 176.300 0.414 0.000 1.069 253 R CA 0.166 56.423 56.100 0.262 0.000 1.022 253 R CB 0.038 30.438 30.300 0.166 0.000 0.976 253 R HN 0.651 nan 8.270 nan 0.000 0.443 254 G N 1.597 110.573 108.800 0.294 0.000 3.690 254 G HA2 0.320 4.281 3.960 0.003 0.000 0.283 254 G HA3 0.320 4.281 3.960 0.003 0.000 0.283 254 G C 0.815 175.852 174.900 0.230 0.000 1.057 254 G CA 0.217 45.521 45.100 0.339 0.000 0.821 254 G HN 0.929 nan 8.290 nan 0.000 0.526 255 G N 1.498 110.117 108.800 -0.302 0.000 2.629 255 G HA2 -0.369 3.593 3.960 0.003 0.000 0.313 255 G HA3 -0.369 3.593 3.960 0.003 0.000 0.313 255 G C 0.730 175.149 174.900 -0.802 0.000 1.217 255 G CA 0.395 44.677 45.100 -1.363 0.000 0.994 255 G HN 0.371 nan 8.290 nan 0.000 0.549 256 N N 2.457 120.592 118.700 -0.942 0.000 2.320 256 N HA 0.500 5.242 4.740 0.003 0.000 0.237 256 N C 0.913 176.307 175.510 -0.194 0.000 1.129 256 N CA 0.756 53.379 53.050 -0.712 0.000 0.854 256 N CB 0.303 38.201 38.487 -0.982 0.000 1.083 256 N HN 0.915 nan 8.380 nan 0.000 0.504 257 A N -0.384 122.502 122.820 0.110 0.000 2.429 257 A HA 0.401 4.723 4.320 0.003 0.000 0.242 257 A C 1.620 179.285 177.584 0.135 0.000 1.088 257 A CA 0.374 52.560 52.037 0.248 0.000 0.784 257 A CB -0.037 19.002 19.000 0.065 0.000 1.038 257 A HN 0.279 nan 8.150 nan 0.000 0.501 258 G N -0.557 108.347 108.800 0.174 0.000 2.509 258 G HA2 0.385 4.347 3.960 0.003 0.000 0.218 258 G HA3 0.385 4.347 3.960 0.003 0.000 0.218 258 G C 1.271 176.190 174.900 0.032 0.000 1.124 258 G CA 1.040 46.244 45.100 0.174 0.000 0.776 258 G HN 2.236 nan 8.290 nan 0.000 0.547 259 G N -0.311 108.472 108.800 -0.028 0.000 2.574 259 G HA2 -0.077 3.885 3.960 0.003 0.000 0.286 259 G HA3 -0.077 3.885 3.960 0.003 0.000 0.286 259 G C 1.328 176.233 174.900 0.008 0.000 1.212 259 G CA 0.484 45.568 45.100 -0.027 0.000 0.979 259 G HN 1.153 nan 8.290 nan 0.000 0.557 260 G N 1.151 109.952 108.800 0.002 0.000 2.679 260 G HA2 0.478 4.439 3.960 0.003 0.000 0.212 260 G HA3 0.478 4.439 3.960 0.003 0.000 0.212 260 G C 1.051 175.953 174.900 0.004 0.000 1.137 260 G CA 1.338 46.442 45.100 0.005 0.000 0.787 260 G HN 1.523 nan 8.290 nan 0.000 0.534 261 G N -0.963 107.844 108.800 0.010 0.000 2.588 261 G HA2 0.433 4.394 3.960 0.003 0.000 0.281 261 G HA3 0.433 4.394 3.960 0.003 0.000 0.281 261 G C 0.068 175.001 174.900 0.056 0.000 1.236 261 G CA -0.510 44.609 45.100 0.032 0.000 0.969 261 G HN 0.158 nan 8.290 nan 0.000 0.504 262 Q N -0.348 119.498 119.800 0.077 0.000 2.471 262 Q HA 0.157 4.498 4.340 0.003 0.000 0.223 262 Q C -2.095 174.017 176.000 0.186 0.000 1.045 262 Q CA -1.153 54.706 55.803 0.093 0.000 0.956 262 Q CB 0.324 29.116 28.738 0.089 0.000 1.249 262 Q HN 0.188 nan 8.270 nan 0.000 0.549 263 P HA 0.033 nan 4.420 nan 0.000 0.262 263 P C -0.583 177.006 177.300 0.482 0.000 1.182 263 P CA 0.523 63.835 63.100 0.353 0.000 0.761 263 P CB 0.342 32.266 31.700 0.373 0.000 0.795 264 G N 1.701 110.786 108.800 0.476 0.000 2.687 264 G HA2 0.609 4.571 3.960 0.003 0.000 0.291 264 G HA3 0.609 4.571 3.960 0.003 0.000 0.291 264 G C -2.384 172.349 174.900 -0.278 0.000 1.420 264 G CA -0.479 44.764 45.100 0.239 0.000 0.796 264 G HN 0.502 nan 8.290 nan 0.000 0.485 265 W N -0.188 120.356 121.300 -1.260 0.000 3.066 265 W HA 0.535 5.196 4.660 0.002 0.000 0.330 265 W C -1.598 174.434 176.519 -0.812 0.000 1.253 265 W CA -0.923 55.794 57.345 -1.046 0.000 1.187 265 W CB 2.291 30.858 29.460 -1.487 0.000 1.434 265 W HN 0.544 nan 8.180 nan 0.000 0.572 266 M N 4.039 123.187 119.600 -0.754 0.000 2.077 266 M HA 0.403 4.885 4.480 0.003 0.000 0.348 266 M C -1.281 175.022 176.300 0.005 0.000 1.252 266 M CA 0.248 55.382 55.300 -0.276 0.000 1.096 266 M CB 0.097 32.530 32.600 -0.279 0.000 1.568 266 M HN 0.171 nan 8.290 nan 0.000 0.456 267 L N 4.905 126.239 121.223 0.185 0.000 2.317 267 L HA 0.516 4.858 4.340 0.003 0.000 0.281 267 L C 0.003 176.990 176.870 0.195 0.000 1.024 267 L CA -1.049 53.933 54.840 0.237 0.000 0.810 267 L CB 1.549 43.765 42.059 0.262 0.000 1.240 267 L HN 0.584 nan 8.230 nan 0.000 0.427 268 K N 1.347 121.709 120.400 -0.062 0.000 2.350 268 K HA 0.321 4.642 4.320 0.003 0.000 0.279 268 K C -0.647 175.868 176.600 -0.141 0.000 1.027 268 K CA -0.404 55.591 56.287 -0.486 0.000 0.969 268 K CB 0.844 32.857 32.500 -0.811 0.000 0.954 268 K HN 0.534 nan 8.250 nan 0.000 0.474 269 C N 1.702 120.912 119.300 -0.151 0.000 2.564 269 C HA 0.264 4.726 4.460 0.003 0.000 0.381 269 C C 1.929 176.992 174.990 0.121 0.000 1.297 269 C CA -0.892 58.148 59.018 0.037 0.000 1.846 269 C CB 1.470 29.197 27.740 -0.022 0.000 2.198 269 C HN 0.867 nan 8.230 nan 0.000 0.507 270 K N 1.110 121.577 120.400 0.112 0.000 2.071 270 K HA -0.183 4.138 4.320 0.003 0.000 0.217 270 K C 1.751 178.392 176.600 0.068 0.000 1.054 270 K CA 2.405 58.754 56.287 0.103 0.000 0.937 270 K CB -1.155 31.380 32.500 0.059 0.000 0.719 270 K HN 0.951 nan 8.250 nan 0.000 0.454 271 G N 1.064 109.887 108.800 0.040 0.000 2.776 271 G HA2 -0.165 3.797 3.960 0.003 0.000 0.209 271 G HA3 -0.165 3.797 3.960 0.003 0.000 0.209 271 G C 1.466 176.338 174.900 -0.047 0.000 1.145 271 G CA 0.441 45.538 45.100 -0.006 0.000 0.791 271 G HN 0.603 nan 8.290 nan 0.000 0.530 272 W N 1.345 122.580 121.300 -0.109 0.000 2.350 272 W HA -0.059 4.603 4.660 0.003 0.000 0.289 272 W C 1.114 177.619 176.519 -0.024 0.000 1.215 272 W CA 1.021 58.281 57.345 -0.142 0.000 1.236 272 W CB -0.502 28.755 29.460 -0.338 0.000 1.130 272 W HN 0.355 nan 8.180 nan 0.000 0.541 273 E N 0.436 120.086 120.200 -0.918 0.000 2.268 273 E HA -0.106 4.246 4.350 0.003 0.000 0.195 273 E C 1.922 178.347 176.600 -0.292 0.000 0.995 273 E CA 2.089 57.992 56.400 -0.827 0.000 0.836 273 E CB -0.322 28.795 29.700 -0.972 0.000 0.763 273 E HN 0.120 nan 8.360 nan 0.000 0.491 274 T N -0.790 113.647 114.554 -0.195 0.000 2.955 274 T HA 0.023 4.375 4.350 0.003 0.000 0.251 274 T C -0.506 174.189 174.700 -0.009 0.000 1.002 274 T CA 0.027 62.074 62.100 -0.089 0.000 0.970 274 T CB 0.373 69.180 68.868 -0.101 0.000 1.091 274 T HN -0.003 nan 8.240 nan 0.000 0.495 275 D N 0.674 121.093 120.400 0.033 0.000 2.469 275 D HA 0.563 5.205 4.640 0.003 0.000 0.251 275 D C 0.987 177.388 176.300 0.169 0.000 1.173 275 D CA -0.399 53.651 54.000 0.083 0.000 0.882 275 D CB 1.263 42.107 40.800 0.074 0.000 1.129 275 D HN 0.040 nan 8.370 nan 0.000 0.549 276 A N 3.613 126.530 122.820 0.161 0.000 2.093 276 A HA -0.162 4.160 4.320 0.003 0.000 0.222 276 A C 1.084 178.825 177.584 0.262 0.000 1.162 276 A CA 1.390 53.548 52.037 0.202 0.000 0.655 276 A CB -0.030 19.033 19.000 0.106 0.000 0.805 276 A HN 0.571 nan 8.150 nan 0.000 0.461 277 D N -1.355 119.186 120.400 0.235 0.000 2.501 277 D HA 0.152 4.794 4.640 0.003 0.000 0.224 277 D C 0.025 176.488 176.300 0.272 0.000 1.202 277 D CA 0.138 54.274 54.000 0.227 0.000 0.829 277 D CB 0.261 41.131 40.800 0.117 0.000 1.023 277 D HN 0.169 nan 8.370 nan 0.000 0.499 278 S N 0.763 116.634 115.700 0.284 0.000 3.869 278 S HA 0.237 4.709 4.470 0.003 0.000 0.241 278 S C -1.012 173.554 174.600 -0.057 0.000 1.363 278 S CA -0.220 58.035 58.200 0.091 0.000 0.894 278 S CB -0.614 62.607 63.200 0.036 0.000 1.519 278 S HN 0.023 nan 8.310 nan 0.000 0.470 279 Y N 0.214 120.523 120.300 0.015 0.000 2.597 279 Y HA 0.530 5.081 4.550 0.003 0.000 0.340 279 Y C -0.155 175.741 175.900 -0.008 0.000 1.097 279 Y CA -1.238 56.877 58.100 0.025 0.000 1.037 279 Y CB 1.565 40.041 38.460 0.027 0.000 1.305 279 Y HN 0.211 nan 8.280 nan 0.000 0.463 280 V N -1.320 118.709 119.914 0.191 0.000 2.960 280 V HA 0.596 4.718 4.120 0.003 0.000 0.315 280 V C -1.664 174.567 176.094 0.227 0.000 1.087 280 V CA -1.173 61.218 62.300 0.151 0.000 0.982 280 V CB 2.095 33.960 31.823 0.070 0.000 1.039 280 V HN 0.709 nan 8.190 nan 0.000 0.437 281 Y N 2.975 123.344 120.300 0.115 0.000 2.326 281 Y HA 0.679 5.231 4.550 0.002 0.000 0.337 281 Y C -0.892 175.138 175.900 0.217 0.000 1.023 281 Y CA -0.950 57.221 58.100 0.120 0.000 1.143 281 Y CB 1.541 40.020 38.460 0.032 0.000 1.183 281 Y HN 0.772 nan 8.280 nan 0.000 0.485 282 F N 4.784 124.582 119.950 -0.254 0.000 2.518 282 F HA 0.488 5.016 4.527 0.002 0.000 0.323 282 F C -0.754 175.077 175.800 0.052 0.000 1.129 282 F CA -0.408 57.608 58.000 0.026 0.000 0.920 282 F CB 1.328 40.443 39.000 0.191 0.000 1.160 282 F HN 0.362 nan 8.300 nan 0.000 0.440 283 T N 7.258 121.746 114.554 -0.109 0.000 2.794 283 T HA 0.480 4.832 4.350 0.003 0.000 0.280 283 T C 0.038 174.790 174.700 0.086 0.000 0.987 283 T CA -0.403 61.767 62.100 0.117 0.000 0.993 283 T CB 1.054 69.987 68.868 0.108 0.000 0.939 283 T HN 0.402 nan 8.240 nan 0.000 0.449 284 I N 3.341 124.105 120.570 0.324 0.000 2.268 284 I HA 0.359 4.530 4.170 0.003 0.000 0.290 284 I C 0.838 177.083 176.117 0.213 0.000 1.125 284 I CA -0.591 60.879 61.300 0.283 0.000 1.236 284 I CB 0.140 38.295 38.000 0.259 0.000 1.469 284 I HN 0.628 nan 8.210 nan 0.000 0.512 285 A N 4.003 126.915 122.820 0.152 0.000 2.371 285 A HA 0.599 4.920 4.320 0.003 0.000 0.257 285 A C 1.367 179.037 177.584 0.144 0.000 1.089 285 A CA 0.181 52.289 52.037 0.119 0.000 0.794 285 A CB 0.850 19.895 19.000 0.075 0.000 1.029 285 A HN 0.793 nan 8.150 nan 0.000 0.488 286 A N 2.006 124.889 122.820 0.104 0.000 1.877 286 A HA -0.166 4.155 4.320 0.003 0.000 0.216 286 A C 1.672 179.333 177.584 0.128 0.000 1.186 286 A CA 1.859 53.959 52.037 0.105 0.000 0.620 286 A CB -0.713 18.316 19.000 0.048 0.000 0.822 286 A HN 1.029 nan 8.150 nan 0.000 0.443 287 N N -0.555 118.205 118.700 0.100 0.000 2.571 287 N HA -0.015 4.727 4.740 0.003 0.000 0.189 287 N C 0.768 176.353 175.510 0.126 0.000 1.154 287 N CA 0.746 53.856 53.050 0.100 0.000 0.907 287 N CB -0.321 38.205 38.487 0.065 0.000 0.977 287 N HN 0.535 nan 8.380 nan 0.000 0.449 288 M N -1.347 118.349 119.600 0.160 0.000 2.496 288 M HA 0.157 4.638 4.480 0.003 0.000 0.330 288 M C 0.765 177.190 176.300 0.209 0.000 1.133 288 M CA -0.472 54.918 55.300 0.150 0.000 0.964 288 M CB 0.246 32.907 32.600 0.102 0.000 1.401 288 M HN 0.201 nan 8.290 nan 0.000 0.520 289 W N 3.065 124.403 121.300 0.064 0.000 2.355 289 W HA -0.073 4.589 4.660 0.004 0.000 0.309 289 W C -1.314 175.256 176.519 0.085 0.000 1.206 289 W CA 1.802 59.194 57.345 0.079 0.000 1.284 289 W CB -0.978 28.529 29.460 0.078 0.000 1.145 289 W HN 0.134 nan 8.180 nan 0.000 0.502 290 P HA -0.213 nan 4.420 nan 0.000 0.216 290 P C 1.262 178.498 177.300 -0.106 0.000 1.150 290 P CA 2.248 65.305 63.100 -0.071 0.000 0.837 290 P CB -0.197 31.530 31.700 0.046 0.000 0.786 291 Q N -0.676 119.105 119.800 -0.032 0.000 2.050 291 Q HA -0.123 4.218 4.340 0.003 0.000 0.202 291 Q C 2.182 178.073 176.000 -0.182 0.000 0.980 291 Q CA 1.378 57.192 55.803 0.018 0.000 0.840 291 Q CB -0.949 27.849 28.738 0.100 0.000 0.898 291 Q HN 0.248 nan 8.270 nan 0.000 0.424 292 I N -0.321 120.101 120.570 -0.246 0.000 2.226 292 I HA -0.343 3.828 4.170 0.003 0.000 0.245 292 I C 2.074 177.911 176.117 -0.467 0.000 1.100 292 I CA 0.770 61.870 61.300 -0.334 0.000 1.374 292 I CB -0.302 37.558 38.000 -0.233 0.000 1.057 292 I HN 0.316 nan 8.210 nan 0.000 0.413 293 C N 0.502 119.448 119.300 -0.590 0.000 2.413 293 C HA -0.189 4.273 4.460 0.003 0.000 0.277 293 C C 2.447 177.265 174.990 -0.287 0.000 1.265 293 C CA 0.882 59.618 59.018 -0.470 0.000 1.752 293 C CB -1.058 26.414 27.740 -0.446 0.000 1.998 293 C HN 0.524 nan 8.230 nan 0.000 0.489 294 D N 0.022 120.296 120.400 -0.209 0.000 2.097 294 D HA -0.130 4.512 4.640 0.003 0.000 0.197 294 D C 2.070 178.285 176.300 -0.143 0.000 0.984 294 D CA 0.991 54.947 54.000 -0.072 0.000 0.826 294 D CB -0.554 40.319 40.800 0.122 0.000 0.973 294 D HN 0.459 nan 8.370 nan 0.000 0.460 295 M N 0.612 119.895 119.600 -0.527 0.000 2.082 295 M HA -0.160 4.322 4.480 0.003 0.000 0.258 295 M C 1.809 177.902 176.300 -0.344 0.000 1.069 295 M CA 1.596 56.408 55.300 -0.813 0.000 1.102 295 M CB -0.039 31.747 32.600 -1.356 0.000 1.336 295 M HN 0.101 nan 8.290 nan 0.000 0.404 296 I N -3.597 116.785 120.570 -0.314 0.000 3.883 296 I HA 0.132 4.303 4.170 0.003 0.000 0.326 296 I C -0.682 175.354 176.117 -0.134 0.000 1.283 296 I CA -0.112 61.059 61.300 -0.215 0.000 1.161 296 I CB -0.226 37.624 38.000 -0.251 0.000 1.012 296 I HN 0.157 nan 8.210 nan 0.000 0.421 297 D N 2.833 123.155 120.400 -0.130 0.000 2.705 297 D HA -0.137 4.504 4.640 0.003 0.000 0.240 297 D C -0.232 175.939 176.300 -0.215 0.000 1.137 297 D CA 0.750 54.683 54.000 -0.112 0.000 0.677 297 D CB -0.740 40.036 40.800 -0.040 0.000 1.049 297 D HN 0.560 nan 8.370 nan 0.000 0.427 298 K N 0.193 120.396 120.400 -0.329 0.000 2.800 298 K HA 0.165 4.487 4.320 0.003 0.000 0.185 298 K C -1.674 174.724 176.600 -0.337 0.000 1.082 298 K CA -1.327 54.635 56.287 -0.541 0.000 0.978 298 K CB 1.837 33.669 32.500 -1.113 0.000 1.364 298 K HN 0.067 nan 8.250 nan 0.000 0.592 299 P HA -0.215 nan 4.420 nan 0.000 0.220 299 P C 1.020 178.293 177.300 -0.045 0.000 1.148 299 P CA 1.203 64.244 63.100 -0.098 0.000 0.803 299 P CB 0.297 31.957 31.700 -0.066 0.000 0.782 300 E N -1.141 119.008 120.200 -0.085 0.000 2.333 300 E HA -0.183 4.169 4.350 0.003 0.000 0.198 300 E C 1.159 177.871 176.600 0.187 0.000 1.007 300 E CA 0.923 57.329 56.400 0.010 0.000 0.845 300 E CB -1.003 28.672 29.700 -0.041 0.000 0.766 300 E HN 0.306 nan 8.360 nan 0.000 0.507 301 W N 1.639 122.874 121.300 -0.109 0.000 3.197 301 W HA 0.288 4.950 4.660 0.004 0.000 0.274 301 W C 1.822 178.485 176.519 0.241 0.000 1.297 301 W CA -0.572 56.752 57.345 -0.035 0.000 1.662 301 W CB 0.084 29.468 29.460 -0.125 0.000 1.106 301 W HN 0.068 nan 8.180 nan 0.000 0.663 302 K N -0.032 120.552 120.400 0.305 0.000 2.057 302 K HA -0.106 4.215 4.320 0.003 0.000 0.206 302 K C 0.699 177.464 176.600 0.275 0.000 1.050 302 K CA 1.379 57.826 56.287 0.266 0.000 0.935 302 K CB -0.054 32.514 32.500 0.114 0.000 0.715 302 K HN -0.071 nan 8.250 nan 0.000 0.439 303 D N 0.441 120.962 120.400 0.201 0.000 2.395 303 D HA -0.004 4.638 4.640 0.003 0.000 0.213 303 D C -0.397 175.987 176.300 0.139 0.000 1.110 303 D CA 0.227 54.316 54.000 0.148 0.000 0.835 303 D CB 0.272 41.133 40.800 0.101 0.000 0.965 303 D HN 0.061 nan 8.370 nan 0.000 0.505 304 D N 1.058 121.572 120.400 0.189 0.000 2.313 304 D HA 0.118 4.760 4.640 0.003 0.000 0.239 304 D C -1.694 174.673 176.300 0.112 0.000 1.142 304 D CA -2.163 51.937 54.000 0.167 0.000 0.847 304 D CB 2.280 43.232 40.800 0.253 0.000 1.082 304 D HN -0.155 nan 8.370 nan 0.000 0.480 305 P HA -0.052 nan 4.420 nan 0.000 0.222 305 P C 0.840 178.059 177.300 -0.135 0.000 1.147 305 P CA 0.804 63.879 63.100 -0.041 0.000 0.790 305 P CB 0.210 31.886 31.700 -0.041 0.000 0.780 306 A N -2.351 120.378 122.820 -0.152 0.000 2.121 306 A HA -0.135 4.186 4.320 0.003 0.000 0.218 306 A C 1.333 178.501 177.584 -0.693 0.000 1.154 306 A CA 1.303 53.112 52.037 -0.380 0.000 0.679 306 A CB -1.226 17.548 19.000 -0.376 0.000 0.795 306 A HN 0.222 nan 8.150 nan 0.000 0.458 307 Y N -1.269 118.806 120.300 -0.376 0.000 2.452 307 Y HA 0.073 4.625 4.550 0.004 0.000 0.262 307 Y C 1.637 177.042 175.900 -0.824 0.000 1.089 307 Y CA 0.225 57.978 58.100 -0.578 0.000 1.262 307 Y CB 0.309 38.517 38.460 -0.421 0.000 1.236 307 Y HN 0.491 nan 8.280 nan 0.000 0.512 308 N N 0.226 118.724 118.700 -0.336 0.000 2.270 308 N HA 0.041 4.782 4.740 0.003 0.000 0.198 308 N C -0.077 175.263 175.510 -0.283 0.000 1.117 308 N CA 0.555 53.402 53.050 -0.338 0.000 0.845 308 N CB -0.243 38.324 38.487 0.133 0.000 0.980 308 N HN 0.152 nan 8.380 nan 0.000 0.486 309 T N -4.724 109.637 114.554 -0.322 0.000 2.916 309 T HA 0.355 4.706 4.350 0.003 0.000 0.292 309 T C 0.409 174.963 174.700 -0.244 0.000 1.055 309 T CA -0.952 61.032 62.100 -0.193 0.000 1.009 309 T CB 0.885 69.687 68.868 -0.110 0.000 1.118 309 T HN -0.060 nan 8.240 nan 0.000 0.497 310 F N 1.681 121.497 119.950 -0.223 0.000 2.126 310 F HA -0.046 4.483 4.527 0.002 0.000 0.299 310 F C 1.989 177.666 175.800 -0.206 0.000 1.096 310 F CA 1.841 59.719 58.000 -0.203 0.000 1.255 310 F CB -0.353 38.575 39.000 -0.119 0.000 0.997 310 F HN 0.710 nan 8.300 nan 0.000 0.479 311 E N 0.263 120.315 120.200 -0.247 0.000 2.072 311 E HA -0.046 4.306 4.350 0.003 0.000 0.191 311 E C 2.501 178.874 176.600 -0.379 0.000 0.985 311 E CA 1.258 57.475 56.400 -0.305 0.000 0.801 311 E CB -1.058 28.589 29.700 -0.089 0.000 0.750 311 E HN 0.506 nan 8.360 nan 0.000 0.452 312 G N 0.364 108.955 108.800 -0.349 0.000 2.443 312 G HA2 -0.262 3.699 3.960 0.003 0.000 0.219 312 G HA3 -0.262 3.699 3.960 0.003 0.000 0.219 312 G C 1.422 176.009 174.900 -0.522 0.000 1.131 312 G CA 0.337 45.203 45.100 -0.391 0.000 0.775 312 G HN 0.112 nan 8.290 nan 0.000 0.547 313 R N -0.212 119.929 120.500 -0.599 0.000 2.299 313 R HA 0.158 4.500 4.340 0.003 0.000 0.197 313 R C 2.302 178.260 176.300 -0.570 0.000 0.971 313 R CA -0.025 55.691 56.100 -0.640 0.000 1.030 313 R CB 0.031 29.935 30.300 -0.659 0.000 0.932 313 R HN 0.275 nan 8.270 nan 0.000 0.477 314 V N 2.332 121.899 119.914 -0.578 0.000 2.343 314 V HA -0.240 3.882 4.120 0.003 0.000 0.247 314 V C 1.746 177.630 176.094 -0.350 0.000 1.051 314 V CA 2.205 64.210 62.300 -0.492 0.000 1.036 314 V CB -0.429 31.116 31.823 -0.463 0.000 0.654 314 V HN 0.457 nan 8.190 nan 0.000 0.451 315 D N 0.641 120.841 120.400 -0.332 0.000 2.363 315 D HA -0.120 4.522 4.640 0.003 0.000 0.226 315 D C 1.227 177.364 176.300 -0.271 0.000 1.020 315 D CA 0.713 54.555 54.000 -0.262 0.000 0.892 315 D CB -0.232 40.430 40.800 -0.230 0.000 0.900 315 D HN 0.712 nan 8.370 nan 0.000 0.531 316 K N -1.012 119.185 120.400 -0.339 0.000 2.614 316 K HA 0.096 4.417 4.320 0.003 0.000 0.190 316 K C 1.085 177.480 176.600 -0.341 0.000 1.255 316 K CA -0.446 55.647 56.287 -0.322 0.000 1.099 316 K CB -0.474 31.789 32.500 -0.394 0.000 1.023 316 K HN -0.030 nan 8.250 nan 0.000 0.576 317 L N 1.428 122.424 121.223 -0.378 0.000 2.042 317 L HA -0.014 4.328 4.340 0.003 0.000 0.210 317 L C 1.941 178.597 176.870 -0.357 0.000 1.076 317 L CA 1.827 56.426 54.840 -0.400 0.000 0.749 317 L CB -0.309 41.549 42.059 -0.335 0.000 0.893 317 L HN 0.270 nan 8.230 nan 0.000 0.432 318 M N -0.964 118.402 119.600 -0.391 0.000 2.229 318 M HA -0.137 4.345 4.480 0.003 0.000 0.264 318 M C 1.802 177.994 176.300 -0.179 0.000 1.063 318 M CA 1.153 56.192 55.300 -0.435 0.000 1.114 318 M CB -1.446 30.486 32.600 -1.114 0.000 1.387 318 M HN 0.236 nan 8.290 nan 0.000 0.420 319 D N 0.584 120.906 120.400 -0.130 0.000 2.144 319 D HA -0.030 4.612 4.640 0.003 0.000 0.200 319 D C 2.185 178.526 176.300 0.068 0.000 0.978 319 D CA 0.975 54.977 54.000 0.002 0.000 0.833 319 D CB -0.163 40.634 40.800 -0.004 0.000 0.961 319 D HN 0.347 nan 8.370 nan 0.000 0.470 320 I N 0.056 120.615 120.570 -0.019 0.000 2.179 320 I HA -0.262 3.910 4.170 0.003 0.000 0.242 320 I C 1.996 178.156 176.117 0.072 0.000 1.088 320 I CA 0.754 62.100 61.300 0.076 0.000 1.357 320 I CB -0.200 37.751 38.000 -0.082 0.000 1.051 320 I HN -0.113 nan 8.210 nan 0.000 0.409 321 F N 0.640 120.593 119.950 0.005 0.000 2.095 321 F HA -0.281 4.247 4.527 0.002 0.000 0.298 321 F C 3.007 178.770 175.800 -0.063 0.000 1.104 321 F CA 1.816 59.784 58.000 -0.053 0.000 1.232 321 F CB -1.157 37.763 39.000 -0.134 0.000 0.987 321 F HN 0.056 nan 8.300 nan 0.000 0.475 322 S N -0.367 115.434 115.700 0.168 0.000 2.383 322 S HA -0.276 4.196 4.470 0.003 0.000 0.229 322 S C 2.080 176.736 174.600 0.093 0.000 1.030 322 S CA 1.393 59.664 58.200 0.119 0.000 1.002 322 S CB -0.766 62.515 63.200 0.134 0.000 0.829 322 S HN 0.329 nan 8.310 nan 0.000 0.467 323 F N 1.633 121.587 119.950 0.006 0.000 2.234 323 F HA 0.223 4.751 4.527 0.002 0.000 0.296 323 F C 1.799 177.508 175.800 -0.152 0.000 1.089 323 F CA 0.905 58.892 58.000 -0.023 0.000 1.343 323 F CB -0.349 38.701 39.000 0.082 0.000 1.040 323 F HN 0.206 nan 8.300 nan 0.000 0.498 324 I N 0.424 120.828 120.570 -0.277 0.000 2.163 324 I HA -0.320 3.852 4.170 0.003 0.000 0.243 324 I C 2.469 177.994 176.117 -0.986 0.000 1.085 324 I CA 1.941 62.853 61.300 -0.647 0.000 1.347 324 I CB -0.687 36.948 38.000 -0.608 0.000 1.044 324 I HN 0.236 nan 8.210 nan 0.000 0.408 325 E N 0.578 120.384 120.200 -0.657 0.000 2.130 325 E HA -0.269 4.082 4.350 0.003 0.000 0.196 325 E C 2.060 178.381 176.600 -0.464 0.000 0.998 325 E CA 1.815 57.876 56.400 -0.564 0.000 0.806 325 E CB -0.007 29.578 29.700 -0.192 0.000 0.738 325 E HN 0.332 nan 8.360 nan 0.000 0.459 326 T N 0.440 114.751 114.554 -0.406 0.000 2.778 326 T HA -0.133 4.218 4.350 0.003 0.000 0.269 326 T C 1.406 175.934 174.700 -0.287 0.000 1.050 326 T CA 1.286 63.205 62.100 -0.303 0.000 1.137 326 T CB -0.008 68.647 68.868 -0.354 0.000 0.860 326 T HN 0.096 nan 8.240 nan 0.000 0.468 327 K N 0.371 120.508 120.400 -0.439 0.000 2.459 327 K HA 0.093 4.415 4.320 0.003 0.000 0.193 327 K C 0.824 177.578 176.600 0.256 0.000 1.030 327 K CA 0.459 56.666 56.287 -0.134 0.000 1.026 327 K CB -0.040 32.392 32.500 -0.113 0.000 0.809 327 K HN 0.427 nan 8.250 nan 0.000 0.504 328 F N 0.125 120.097 119.950 0.036 0.000 2.695 328 F HA 0.306 4.835 4.527 0.003 0.000 0.303 328 F C 1.917 177.741 175.800 0.041 0.000 1.091 328 F CA -1.189 56.854 58.000 0.072 0.000 1.300 328 F CB -0.865 38.158 39.000 0.039 0.000 1.071 328 F HN -0.118 nan 8.300 nan 0.000 0.578 329 A N -0.129 122.796 122.820 0.174 0.000 1.978 329 A HA -0.161 4.161 4.320 0.003 0.000 0.220 329 A C 1.590 179.247 177.584 0.121 0.000 1.170 329 A CA 1.963 54.085 52.037 0.142 0.000 0.636 329 A CB -0.435 18.623 19.000 0.097 0.000 0.810 329 A HN 0.148 nan 8.150 nan 0.000 0.448 330 D N -0.656 119.801 120.400 0.096 0.000 2.363 330 D HA 0.184 4.826 4.640 0.003 0.000 0.214 330 D C -0.140 176.186 176.300 0.043 0.000 1.093 330 D CA 0.397 54.428 54.000 0.052 0.000 0.837 330 D CB 0.332 41.142 40.800 0.018 0.000 0.948 330 D HN 0.440 nan 8.370 nan 0.000 0.507 331 K N 1.089 121.534 120.400 0.075 0.000 2.378 331 K HA 0.259 4.581 4.320 0.003 0.000 0.252 331 K C -0.672 175.955 176.600 0.045 0.000 0.931 331 K CA -0.936 55.381 56.287 0.050 0.000 0.794 331 K CB 2.165 34.701 32.500 0.060 0.000 1.181 331 K HN -0.112 nan 8.250 nan 0.000 0.425 332 D N 1.031 121.452 120.400 0.034 0.000 2.377 332 D HA 0.058 4.700 4.640 0.003 0.000 0.245 332 D C 0.853 177.122 176.300 -0.053 0.000 1.196 332 D CA -0.444 53.565 54.000 0.016 0.000 0.962 332 D CB 0.851 41.691 40.800 0.066 0.000 1.127 332 D HN 0.368 nan 8.370 nan 0.000 0.471 333 K N -0.271 120.029 120.400 -0.167 0.000 2.081 333 K HA -0.285 4.037 4.320 0.003 0.000 0.222 333 K C 1.778 178.168 176.600 -0.349 0.000 1.055 333 K CA 2.344 58.411 56.287 -0.365 0.000 0.954 333 K CB -0.414 31.622 32.500 -0.775 0.000 0.732 333 K HN 0.532 nan 8.250 nan 0.000 0.458 334 F N 0.288 120.254 119.950 0.026 0.000 2.293 334 F HA -0.033 4.495 4.527 0.003 0.000 0.297 334 F C 2.184 178.004 175.800 0.033 0.000 1.089 334 F CA 0.791 58.809 58.000 0.030 0.000 1.377 334 F CB -0.134 38.883 39.000 0.029 0.000 1.051 334 F HN 0.118 nan 8.300 nan 0.000 0.511 335 E N 0.388 120.692 120.200 0.173 0.000 2.077 335 E HA -0.162 4.189 4.350 0.003 0.000 0.193 335 E C 2.358 179.033 176.600 0.125 0.000 0.989 335 E CA 1.448 57.918 56.400 0.117 0.000 0.800 335 E CB -0.371 29.366 29.700 0.063 0.000 0.746 335 E HN 0.190 nan 8.360 nan 0.000 0.452 336 V N 1.095 121.027 119.914 0.031 0.000 2.358 336 V HA -0.242 3.879 4.120 0.003 0.000 0.246 336 V C 2.309 178.414 176.094 0.017 0.000 1.047 336 V CA 2.093 64.355 62.300 -0.063 0.000 1.035 336 V CB -0.641 30.881 31.823 -0.502 0.000 0.658 336 V HN 0.334 nan 8.190 nan 0.000 0.452 337 T N -0.641 113.926 114.554 0.021 0.000 2.720 337 T HA -0.253 4.099 4.350 0.003 0.000 0.268 337 T C 1.888 176.667 174.700 0.133 0.000 1.037 337 T CA 1.936 64.078 62.100 0.071 0.000 1.144 337 T CB -0.179 68.740 68.868 0.084 0.000 0.864 337 T HN 0.621 nan 8.240 nan 0.000 0.444 338 E N -0.723 119.578 120.200 0.169 0.000 2.106 338 E HA -0.142 4.210 4.350 0.003 0.000 0.192 338 E C 1.997 178.752 176.600 0.259 0.000 0.984 338 E CA 0.823 57.330 56.400 0.178 0.000 0.806 338 E CB -0.125 29.667 29.700 0.153 0.000 0.750 338 E HN 0.567 nan 8.360 nan 0.000 0.458 339 W N 1.389 122.737 121.300 0.079 0.000 2.355 339 W HA -0.101 4.561 4.660 0.003 0.000 0.309 339 W C 2.163 178.834 176.519 0.252 0.000 1.206 339 W CA 2.097 59.528 57.345 0.143 0.000 1.284 339 W CB -0.905 28.626 29.460 0.118 0.000 1.145 339 W HN 0.146 nan 8.180 nan 0.000 0.502 340 A N 0.619 123.555 122.820 0.194 0.000 1.933 340 A HA -0.019 4.303 4.320 0.003 0.000 0.218 340 A C 2.175 179.850 177.584 0.151 0.000 1.175 340 A CA 2.750 54.845 52.037 0.097 0.000 0.628 340 A CB -1.455 17.588 19.000 0.072 0.000 0.814 340 A HN 0.388 nan 8.150 nan 0.000 0.444 341 A N -0.577 122.325 122.820 0.137 0.000 1.978 341 A HA -0.231 4.091 4.320 0.003 0.000 0.220 341 A C 2.042 179.678 177.584 0.087 0.000 1.170 341 A CA 1.613 53.709 52.037 0.099 0.000 0.636 341 A CB -0.568 18.486 19.000 0.090 0.000 0.810 341 A HN 0.686 nan 8.150 nan 0.000 0.448 342 Q N -2.023 117.839 119.800 0.105 0.000 2.291 342 Q HA -0.164 4.178 4.340 0.003 0.000 0.206 342 Q C 0.982 176.886 176.000 -0.160 0.000 0.976 342 Q CA 1.438 57.225 55.803 -0.027 0.000 0.875 342 Q CB -0.201 28.504 28.738 -0.054 0.000 0.927 342 Q HN 0.904 nan 8.270 nan 0.000 0.450 343 Y N -1.151 119.155 120.300 0.010 0.000 2.457 343 Y HA 0.214 4.765 4.550 0.003 0.000 0.263 343 Y C 1.512 177.402 175.900 -0.017 0.000 1.164 343 Y CA 0.336 58.428 58.100 -0.014 0.000 1.274 343 Y CB 0.889 39.316 38.460 -0.055 0.000 1.097 343 Y HN 0.172 nan 8.280 nan 0.000 0.523 344 G N 1.068 109.926 108.800 0.097 0.000 2.155 344 G HA2 -0.320 3.641 3.960 0.003 0.000 0.257 344 G HA3 -0.320 3.641 3.960 0.003 0.000 0.257 344 G C 0.149 175.068 174.900 0.032 0.000 0.983 344 G CA 0.118 45.251 45.100 0.054 0.000 0.676 344 G HN 0.322 nan 8.290 nan 0.000 0.528 345 I N 1.999 122.583 120.570 0.024 0.000 2.496 345 I HA 0.252 4.423 4.170 0.003 0.000 0.285 345 I C -1.749 174.298 176.117 -0.117 0.000 1.080 345 I CA -2.026 59.220 61.300 -0.090 0.000 1.404 345 I CB 1.029 38.912 38.000 -0.195 0.000 1.403 345 I HN -0.113 nan 8.210 nan 0.000 0.539 346 P HA 0.133 nan 4.420 nan 0.000 0.275 346 P C -0.921 176.316 177.300 -0.105 0.000 1.276 346 P CA -0.216 62.842 63.100 -0.071 0.000 0.782 346 P CB 0.455 32.140 31.700 -0.026 0.000 0.851 347 C N 3.754 123.037 119.300 -0.028 0.000 3.094 347 C HA 0.776 5.237 4.460 0.003 0.000 0.414 347 C C -0.416 174.615 174.990 0.067 0.000 0.993 347 C CA 0.074 59.105 59.018 0.022 0.000 1.217 347 C CB 0.719 28.449 27.740 -0.016 0.000 1.603 347 C HN 0.709 nan 8.230 nan 0.000 0.564 348 G N 5.285 114.147 108.800 0.103 0.000 2.690 348 G HA2 0.862 4.824 3.960 0.003 0.000 0.291 348 G HA3 0.862 4.824 3.960 0.003 0.000 0.291 348 G C -3.397 171.543 174.900 0.067 0.000 1.403 348 G CA -0.872 44.275 45.100 0.078 0.000 0.864 348 G HN 0.595 nan 8.290 nan 0.000 0.480 349 P HA 0.343 nan 4.420 nan 0.000 0.279 349 P C -0.170 177.132 177.300 0.003 0.000 1.252 349 P CA -0.416 62.651 63.100 -0.055 0.000 0.811 349 P CB 1.777 33.328 31.700 -0.248 0.000 1.035 350 V N 3.924 123.847 119.914 0.014 0.000 2.397 350 V HA 0.060 4.181 4.120 0.003 0.000 0.262 350 V C 0.922 177.031 176.094 0.024 0.000 1.047 350 V CA 0.150 62.468 62.300 0.031 0.000 1.003 350 V CB -0.437 31.420 31.823 0.058 0.000 1.037 350 V HN 0.465 nan 8.190 nan 0.000 0.480 351 M N 4.635 124.260 119.600 0.042 0.000 2.162 351 M HA 0.244 4.725 4.480 0.003 0.000 0.356 351 M C 0.649 176.986 176.300 0.062 0.000 1.303 351 M CA 0.321 55.667 55.300 0.078 0.000 1.116 351 M CB 1.081 33.733 32.600 0.086 0.000 1.632 351 M HN 0.759 nan 8.290 nan 0.000 0.469 352 S N 3.274 119.023 115.700 0.082 0.000 2.603 352 S HA 0.288 4.760 4.470 0.003 0.000 0.268 352 S C 1.237 175.865 174.600 0.047 0.000 1.317 352 S CA -0.702 57.536 58.200 0.064 0.000 1.012 352 S CB 0.999 64.249 63.200 0.082 0.000 0.926 352 S HN 0.629 nan 8.310 nan 0.000 0.539 353 M N 1.169 120.784 119.600 0.025 0.000 2.159 353 M HA -0.044 4.438 4.480 0.003 0.000 0.263 353 M C 2.052 178.347 176.300 -0.010 0.000 1.063 353 M CA 1.692 56.992 55.300 0.001 0.000 1.110 353 M CB -1.670 30.927 32.600 -0.006 0.000 1.374 353 M HN 0.944 nan 8.290 nan 0.000 0.411 354 K N 0.585 121.001 120.400 0.026 0.000 2.026 354 K HA -0.177 4.145 4.320 0.003 0.000 0.208 354 K C 1.806 178.454 176.600 0.079 0.000 1.048 354 K CA 1.634 57.952 56.287 0.052 0.000 0.929 354 K CB 0.024 32.593 32.500 0.115 0.000 0.713 354 K HN 0.354 nan 8.250 nan 0.000 0.439 355 E N 0.225 120.487 120.200 0.104 0.000 2.077 355 E HA -0.193 4.159 4.350 0.003 0.000 0.193 355 E C 1.925 178.563 176.600 0.064 0.000 0.989 355 E CA 0.947 57.420 56.400 0.121 0.000 0.800 355 E CB 0.009 29.811 29.700 0.170 0.000 0.746 355 E HN 0.159 nan 8.360 nan 0.000 0.452 356 L N 0.432 121.671 121.223 0.026 0.000 2.093 356 L HA -0.082 4.260 4.340 0.003 0.000 0.208 356 L C 2.283 179.115 176.870 -0.064 0.000 1.085 356 L CA 1.645 56.482 54.840 -0.006 0.000 0.755 356 L CB -1.196 40.856 42.059 -0.011 0.000 0.904 356 L HN 0.072 nan 8.230 nan 0.000 0.435 357 A N -1.825 120.904 122.820 -0.152 0.000 2.067 357 A HA -0.166 4.156 4.320 0.003 0.000 0.219 357 A C 1.761 179.118 177.584 -0.379 0.000 1.158 357 A CA 1.224 53.081 52.037 -0.301 0.000 0.661 357 A CB -0.522 18.211 19.000 -0.445 0.000 0.801 357 A HN 0.550 nan 8.150 nan 0.000 0.452 358 H N -1.234 117.840 119.070 0.007 0.000 2.755 358 H HA 0.112 4.670 4.556 0.003 0.000 0.273 358 H C -0.465 174.856 175.328 -0.011 0.000 1.055 358 H CA -0.292 55.754 56.048 -0.002 0.000 1.191 358 H CB -0.142 29.620 29.762 0.000 0.000 1.536 358 H HN 0.553 nan 8.280 nan 0.000 0.529 359 D N 2.900 123.336 120.400 0.060 0.000 2.434 359 D HA -0.012 4.629 4.640 0.003 0.000 0.252 359 D C -1.387 174.920 176.300 0.013 0.000 1.185 359 D CA -1.256 52.761 54.000 0.028 0.000 0.886 359 D CB 1.568 42.378 40.800 0.015 0.000 1.148 359 D HN 0.028 nan 8.370 nan 0.000 0.483 360 P HA -0.105 nan 4.420 nan 0.000 0.217 360 P C 1.133 178.424 177.300 -0.014 0.000 1.150 360 P CA 0.726 63.822 63.100 -0.006 0.000 0.832 360 P CB 0.208 31.900 31.700 -0.013 0.000 0.787 361 S N -0.344 115.347 115.700 -0.016 0.000 2.368 361 S HA -0.079 4.393 4.470 0.003 0.000 0.225 361 S C 1.862 176.448 174.600 -0.023 0.000 1.030 361 S CA 1.016 59.205 58.200 -0.019 0.000 0.999 361 S CB -1.073 62.118 63.200 -0.014 0.000 0.844 361 S HN 0.132 nan 8.310 nan 0.000 0.459 362 L N 1.194 122.404 121.223 -0.022 0.000 2.141 362 L HA -0.128 4.214 4.340 0.003 0.000 0.209 362 L C 2.677 179.524 176.870 -0.039 0.000 1.094 362 L CA 1.069 55.890 54.840 -0.032 0.000 0.763 362 L CB -0.473 41.568 42.059 -0.030 0.000 0.908 362 L HN 0.380 nan 8.230 nan 0.000 0.437 363 Q N -0.160 119.620 119.800 -0.033 0.000 2.123 363 Q HA -0.212 4.129 4.340 0.003 0.000 0.199 363 Q C 2.164 178.139 176.000 -0.041 0.000 0.966 363 Q CA 1.070 56.850 55.803 -0.038 0.000 0.845 363 Q CB -0.046 28.676 28.738 -0.027 0.000 0.907 363 Q HN 0.379 nan 8.270 nan 0.000 0.439 364 K N 1.203 121.582 120.400 -0.034 0.000 2.057 364 K HA -0.130 4.192 4.320 0.003 0.000 0.207 364 K C 1.828 178.403 176.600 -0.042 0.000 1.049 364 K CA 1.633 57.899 56.287 -0.035 0.000 0.931 364 K CB 0.039 32.522 32.500 -0.028 0.000 0.714 364 K HN 0.228 nan 8.250 nan 0.000 0.440 365 V N -2.565 117.322 119.914 -0.045 0.000 3.623 365 V HA 0.312 4.433 4.120 0.003 0.000 0.271 365 V C 0.877 176.931 176.094 -0.066 0.000 1.248 365 V CA 0.569 62.838 62.300 -0.052 0.000 1.156 365 V CB -0.363 31.430 31.823 -0.049 0.000 0.870 365 V HN 0.463 nan 8.190 nan 0.000 0.453 366 G N -0.023 108.735 108.800 -0.069 0.000 2.136 366 G HA2 -0.277 3.684 3.960 0.003 0.000 0.242 366 G HA3 -0.277 3.684 3.960 0.003 0.000 0.242 366 G C 0.488 175.332 174.900 -0.093 0.000 0.989 366 G CA 0.706 45.754 45.100 -0.087 0.000 0.682 366 G HN 0.538 nan 8.290 nan 0.000 0.522 367 T N -0.860 113.646 114.554 -0.080 0.000 2.983 367 T HA 0.293 4.645 4.350 0.003 0.000 0.250 367 T C 1.092 175.750 174.700 -0.070 0.000 1.037 367 T CA 1.095 63.147 62.100 -0.080 0.000 1.142 367 T CB 0.478 69.302 68.868 -0.074 0.000 0.876 367 T HN 0.278 nan 8.240 nan 0.000 0.455 368 V N 2.781 122.657 119.914 -0.064 0.000 2.370 368 V HA 0.506 4.627 4.120 0.003 0.000 0.283 368 V C -0.610 175.442 176.094 -0.069 0.000 1.023 368 V CA -0.612 61.651 62.300 -0.060 0.000 0.857 368 V CB 1.589 33.379 31.823 -0.054 0.000 0.985 368 V HN 0.052 nan 8.190 nan 0.000 0.443 369 V N 4.139 124.006 119.914 -0.079 0.000 2.588 369 V HA 0.393 4.514 4.120 0.003 0.000 0.304 369 V C -0.029 175.999 176.094 -0.110 0.000 1.042 369 V CA -0.807 61.431 62.300 -0.104 0.000 0.877 369 V CB 1.994 33.729 31.823 -0.147 0.000 0.996 369 V HN 0.919 nan 8.190 nan 0.000 0.425 370 E N 3.198 123.334 120.200 -0.107 0.000 2.129 370 E HA 0.352 4.704 4.350 0.003 0.000 0.283 370 E C -0.869 175.622 176.600 -0.181 0.000 1.080 370 E CA -0.349 55.975 56.400 -0.128 0.000 0.867 370 E CB 1.190 30.842 29.700 -0.080 0.000 1.056 370 E HN 0.538 nan 8.360 nan 0.000 0.404 371 V N 5.169 124.897 119.914 -0.311 0.000 2.530 371 V HA 0.052 4.174 4.120 0.003 0.000 0.282 371 V C 0.228 176.182 176.094 -0.234 0.000 1.048 371 V CA -0.634 61.469 62.300 -0.328 0.000 0.997 371 V CB 1.366 32.855 31.823 -0.557 0.000 0.987 371 V HN 0.455 nan 8.190 nan 0.000 0.477 372 V N 4.447 124.287 119.914 -0.124 0.000 2.439 372 V HA 0.220 4.341 4.120 0.003 0.000 0.271 372 V C 0.115 176.195 176.094 -0.023 0.000 1.040 372 V CA 0.133 62.397 62.300 -0.060 0.000 1.002 372 V CB 0.906 32.708 31.823 -0.035 0.000 1.000 372 V HN 0.921 nan 8.190 nan 0.000 0.477 373 D N 4.010 124.415 120.400 0.008 0.000 2.389 373 D HA 0.230 4.871 4.640 0.003 0.000 0.256 373 D C 0.833 177.169 176.300 0.060 0.000 1.239 373 D CA -0.414 53.625 54.000 0.065 0.000 0.925 373 D CB 1.482 42.368 40.800 0.144 0.000 1.145 373 D HN 0.485 nan 8.370 nan 0.000 0.542 374 E N 2.467 122.696 120.200 0.047 0.000 2.208 374 E HA -0.024 4.327 4.350 0.003 0.000 0.193 374 E C 1.778 178.405 176.600 0.045 0.000 0.988 374 E CA 0.447 56.871 56.400 0.039 0.000 0.828 374 E CB 0.832 30.549 29.700 0.029 0.000 0.763 374 E HN 0.651 nan 8.360 nan 0.000 0.478 375 I N 0.462 121.065 120.570 0.056 0.000 2.193 375 I HA -0.198 3.974 4.170 0.003 0.000 0.240 375 I C 2.184 178.338 176.117 0.061 0.000 1.084 375 I CA 1.086 62.418 61.300 0.054 0.000 1.365 375 I CB -0.052 37.983 38.000 0.059 0.000 1.064 375 I HN -0.043 nan 8.210 nan 0.000 0.410 376 R N 0.637 121.187 120.500 0.084 0.000 2.308 376 R HA 0.307 4.649 4.340 0.003 0.000 0.202 376 R C 0.431 176.788 176.300 0.094 0.000 0.898 376 R CA 0.442 56.597 56.100 0.092 0.000 1.046 376 R CB 0.590 30.962 30.300 0.119 0.000 1.026 376 R HN 0.408 nan 8.270 nan 0.000 0.512 377 G N 1.801 110.654 108.800 0.089 0.000 2.719 377 G HA2 -0.200 3.761 3.960 0.003 0.000 0.686 377 G HA3 -0.200 3.761 3.960 0.003 0.000 0.686 377 G C -1.054 173.910 174.900 0.106 0.000 1.201 377 G CA -1.040 44.108 45.100 0.081 0.000 0.768 377 G HN 0.130 nan 8.290 nan 0.000 0.629 378 N N 0.843 119.582 118.700 0.065 0.000 2.416 378 N HA 0.498 5.240 4.740 0.003 0.000 0.246 378 N C 0.522 176.085 175.510 0.089 0.000 1.260 378 N CA 1.057 54.123 53.050 0.026 0.000 0.897 378 N CB 0.551 39.030 38.487 -0.013 0.000 1.110 378 N HN 1.062 nan 8.380 nan 0.000 0.439 379 H N -2.131 116.955 119.070 0.026 0.000 2.985 379 H HA 0.599 5.157 4.556 0.003 0.000 0.360 379 H C -1.080 174.252 175.328 0.006 0.000 1.221 379 H CA -1.004 55.059 56.048 0.024 0.000 1.121 379 H CB 0.474 30.260 29.762 0.039 0.000 1.854 379 H HN 0.251 nan 8.280 nan 0.000 0.551 380 L N 0.965 122.265 121.223 0.128 0.000 2.399 380 L HA 0.583 4.924 4.340 0.003 0.000 0.266 380 L C 0.332 177.305 176.870 0.172 0.000 1.114 380 L CA -0.422 54.449 54.840 0.052 0.000 0.804 380 L CB 1.666 43.732 42.059 0.011 0.000 1.146 380 L HN 0.859 nan 8.230 nan 0.000 0.451 381 T N 0.539 115.128 114.554 0.057 0.000 2.816 381 T HA 0.485 4.836 4.350 0.003 0.000 0.299 381 T C -1.100 173.599 174.700 -0.003 0.000 1.230 381 T CA -0.423 61.714 62.100 0.062 0.000 1.007 381 T CB 1.779 70.725 68.868 0.130 0.000 1.289 381 T HN 0.176 nan 8.240 nan 0.000 0.508 382 V N 3.099 123.005 119.914 -0.013 0.000 2.461 382 V HA 0.576 4.697 4.120 0.003 0.000 0.275 382 V C 1.375 177.502 176.094 0.054 0.000 1.047 382 V CA 0.131 62.419 62.300 -0.019 0.000 0.955 382 V CB 0.813 32.604 31.823 -0.052 0.000 0.988 382 V HN 1.025 nan 8.190 nan 0.000 0.471 383 G N 3.067 111.864 108.800 -0.006 0.000 2.531 383 G HA2 0.541 4.502 3.960 0.003 0.000 0.253 383 G HA3 0.541 4.502 3.960 0.003 0.000 0.253 383 G C 0.119 175.058 174.900 0.065 0.000 1.439 383 G CA -0.175 44.917 45.100 -0.013 0.000 1.056 383 G HN 1.070 nan 8.290 nan 0.000 0.555 384 A N 0.622 123.472 122.820 0.050 0.000 2.451 384 A HA 0.502 4.823 4.320 0.003 0.000 0.266 384 A C -0.957 176.459 177.584 -0.281 0.000 1.119 384 A CA -0.925 51.104 52.037 -0.013 0.000 0.786 384 A CB 0.545 19.688 19.000 0.237 0.000 1.061 384 A HN 0.391 nan 8.150 nan 0.000 0.503 385 P HA 0.017 nan 4.420 nan 0.000 0.236 385 P C -0.289 176.708 177.300 -0.505 0.000 1.177 385 P CA 0.612 63.396 63.100 -0.527 0.000 0.773 385 P CB -0.124 31.273 31.700 -0.505 0.000 0.878 386 F N 0.532 120.467 119.950 -0.024 0.000 2.410 386 F HA 0.533 5.061 4.527 0.002 0.000 0.349 386 F C 0.637 176.297 175.800 -0.232 0.000 1.117 386 F CA -1.452 56.439 58.000 -0.181 0.000 1.104 386 F CB 0.649 39.515 39.000 -0.223 0.000 1.122 386 F HN -0.429 nan 8.300 nan 0.000 0.483 387 K N 3.899 124.185 120.400 -0.191 0.000 2.206 387 K HA 0.538 4.859 4.320 0.003 0.000 0.264 387 K C -1.341 175.085 176.600 -0.290 0.000 0.967 387 K CA -0.567 55.628 56.287 -0.152 0.000 0.844 387 K CB 1.719 34.155 32.500 -0.107 0.000 1.099 387 K HN 0.506 nan 8.250 nan 0.000 0.441 388 F N -0.075 119.817 119.950 -0.097 0.000 2.522 388 F HA 0.153 4.682 4.527 0.003 0.000 0.324 388 F C 1.757 177.530 175.800 -0.045 0.000 1.077 388 F CA -0.781 57.200 58.000 -0.031 0.000 0.944 388 F CB 1.716 40.746 39.000 0.050 0.000 1.175 388 F HN 0.545 nan 8.300 nan 0.000 0.468 389 S N 0.295 116.109 115.700 0.190 0.000 2.423 389 S HA -0.027 4.445 4.470 0.003 0.000 0.231 389 S C 1.552 176.222 174.600 0.117 0.000 1.014 389 S CA 0.949 59.215 58.200 0.109 0.000 0.965 389 S CB -0.497 62.755 63.200 0.087 0.000 0.785 389 S HN 0.868 nan 8.310 nan 0.000 0.495 390 G N 0.332 109.243 108.800 0.184 0.000 3.453 390 G HA2 0.512 4.474 3.960 0.003 0.000 0.263 390 G HA3 0.512 4.474 3.960 0.003 0.000 0.263 390 G C -0.260 174.788 174.900 0.246 0.000 1.060 390 G CA -0.391 44.810 45.100 0.167 0.000 0.793 390 G HN 0.639 nan 8.290 nan 0.000 0.532 391 F N -1.197 118.780 119.950 0.044 0.000 2.725 391 F HA 0.622 5.150 4.527 0.002 0.000 0.309 391 F C -2.042 173.783 175.800 0.041 0.000 1.132 391 F CA -1.293 56.706 58.000 -0.002 0.000 0.957 391 F CB 1.064 40.008 39.000 -0.094 0.000 1.286 391 F HN -0.153 nan 8.300 nan 0.000 0.440 392 Q N 3.271 122.952 119.800 -0.198 0.000 2.330 392 Q HA 0.450 4.792 4.340 0.003 0.000 0.269 392 Q C -2.796 173.175 176.000 -0.048 0.000 1.022 392 Q CA -1.873 53.774 55.803 -0.260 0.000 0.796 392 Q CB 2.384 31.073 28.738 -0.081 0.000 1.271 392 Q HN 0.421 nan 8.270 nan 0.000 0.450 393 P HA 0.070 nan 4.420 nan 0.000 0.271 393 P C -0.861 176.423 177.300 -0.026 0.000 1.218 393 P CA 0.016 63.168 63.100 0.087 0.000 0.780 393 P CB 0.628 32.326 31.700 -0.003 0.000 0.901 394 E N 1.990 122.179 120.200 -0.018 0.000 2.207 394 E HA 0.336 4.688 4.350 0.003 0.000 0.250 394 E C -0.456 176.077 176.600 -0.111 0.000 0.890 394 E CA -0.349 56.015 56.400 -0.060 0.000 0.749 394 E CB 0.743 30.437 29.700 -0.010 0.000 1.193 394 E HN 0.371 nan 8.360 nan 0.000 0.423 395 I N 3.117 123.558 120.570 -0.214 0.000 2.352 395 I HA 0.141 4.312 4.170 0.003 0.000 0.290 395 I C 0.545 176.598 176.117 -0.107 0.000 1.036 395 I CA -0.092 61.047 61.300 -0.268 0.000 1.336 395 I CB 0.785 38.487 38.000 -0.495 0.000 1.407 395 I HN 0.410 nan 8.210 nan 0.000 0.497 396 T N 3.048 117.591 114.554 -0.018 0.000 2.932 396 T HA 0.533 4.885 4.350 0.003 0.000 0.289 396 T C -0.077 174.662 174.700 0.065 0.000 1.039 396 T CA -1.172 60.939 62.100 0.018 0.000 1.024 396 T CB 1.548 70.437 68.868 0.034 0.000 1.090 396 T HN 0.682 nan 8.240 nan 0.000 0.496 397 R N 1.120 121.666 120.500 0.076 0.000 2.734 397 R HA 0.555 4.896 4.340 0.003 0.000 0.266 397 R C 0.254 176.643 176.300 0.149 0.000 1.044 397 R CA -0.514 55.664 56.100 0.131 0.000 1.128 397 R CB -0.101 30.278 30.300 0.132 0.000 1.010 397 R HN 0.810 nan 8.270 nan 0.000 0.461 398 A N 3.544 126.467 122.820 0.171 0.000 2.445 398 A HA 0.306 4.627 4.320 0.003 0.000 0.242 398 A C -1.948 175.793 177.584 0.260 0.000 1.075 398 A CA -1.436 50.684 52.037 0.139 0.000 0.777 398 A CB -0.267 18.745 19.000 0.020 0.000 1.013 398 A HN 0.752 nan 8.150 nan 0.000 0.493 399 P HA 0.276 nan 4.420 nan 0.000 0.275 399 P C -0.457 177.038 177.300 0.325 0.000 1.228 399 P CA -0.084 63.231 63.100 0.358 0.000 0.786 399 P CB 0.496 32.418 31.700 0.370 0.000 0.927 400 L N 1.836 123.172 121.223 0.187 0.000 2.464 400 L HA 0.139 4.480 4.340 0.003 0.000 0.264 400 L C 1.142 178.041 176.870 0.048 0.000 1.199 400 L CA -0.944 53.940 54.840 0.074 0.000 0.818 400 L CB -0.187 41.886 42.059 0.023 0.000 1.102 400 L HN 0.274 nan 8.230 nan 0.000 0.473 401 L N 2.390 123.590 121.223 -0.039 0.000 2.534 401 L HA 0.229 4.571 4.340 0.003 0.000 0.271 401 L C 1.006 177.878 176.870 0.005 0.000 1.178 401 L CA 1.247 56.063 54.840 -0.039 0.000 0.907 401 L CB 0.007 42.007 42.059 -0.098 0.000 1.164 401 L HN 0.789 nan 8.230 nan 0.000 0.482 402 G N 2.824 111.650 108.800 0.043 0.000 2.155 402 G HA2 -0.363 3.598 3.960 0.003 0.000 0.257 402 G HA3 -0.363 3.598 3.960 0.003 0.000 0.257 402 G C 0.936 175.858 174.900 0.036 0.000 0.983 402 G CA 0.715 45.847 45.100 0.053 0.000 0.676 402 G HN 0.795 nan 8.290 nan 0.000 0.528 403 E N -0.567 119.639 120.200 0.011 0.000 2.160 403 E HA -0.177 4.174 4.350 0.003 0.000 0.195 403 E C 1.613 178.035 176.600 -0.296 0.000 0.991 403 E CA 1.513 57.812 56.400 -0.168 0.000 0.810 403 E CB -0.046 29.487 29.700 -0.279 0.000 0.742 403 E HN 0.823 nan 8.360 nan 0.000 0.466 404 H N -1.581 117.511 119.070 0.036 0.000 2.592 404 H HA 0.198 4.756 4.556 0.003 0.000 0.279 404 H C 1.366 176.708 175.328 0.024 0.000 1.089 404 H CA 0.375 56.441 56.048 0.029 0.000 1.150 404 H CB 0.739 30.515 29.762 0.023 0.000 1.575 404 H HN 0.020 nan 8.280 nan 0.000 0.547 405 T N 0.417 115.035 114.554 0.107 0.000 2.652 405 T HA -0.181 4.171 4.350 0.003 0.000 0.267 405 T C 1.348 176.078 174.700 0.051 0.000 1.039 405 T CA 1.924 64.066 62.100 0.071 0.000 1.153 405 T CB -0.099 68.812 68.868 0.072 0.000 0.863 405 T HN 0.395 nan 8.240 nan 0.000 0.428 406 D N 0.560 121.003 120.400 0.071 0.000 2.097 406 D HA -0.065 4.577 4.640 0.003 0.000 0.197 406 D C 2.142 178.470 176.300 0.046 0.000 0.984 406 D CA 0.968 55.005 54.000 0.061 0.000 0.826 406 D CB -0.434 40.418 40.800 0.086 0.000 0.973 406 D HN 0.515 nan 8.370 nan 0.000 0.460 407 E N 0.328 120.563 120.200 0.057 0.000 2.070 407 E HA -0.183 4.168 4.350 0.003 0.000 0.197 407 E C 1.976 178.606 176.600 0.050 0.000 1.004 407 E CA 1.069 57.506 56.400 0.061 0.000 0.805 407 E CB 0.097 29.856 29.700 0.098 0.000 0.744 407 E HN 0.033 nan 8.360 nan 0.000 0.451 408 V N 0.966 120.912 119.914 0.053 0.000 2.379 408 V HA -0.228 3.894 4.120 0.003 0.000 0.245 408 V C 2.397 178.496 176.094 0.008 0.000 1.044 408 V CA 1.373 63.688 62.300 0.026 0.000 1.036 408 V CB -0.347 31.488 31.823 0.020 0.000 0.664 408 V HN 0.340 nan 8.190 nan 0.000 0.453 409 L N -0.509 120.717 121.223 0.005 0.000 2.131 409 L HA -0.190 4.152 4.340 0.003 0.000 0.210 409 L C 2.511 179.381 176.870 0.000 0.000 1.092 409 L CA 1.600 56.437 54.840 -0.006 0.000 0.759 409 L CB -0.560 41.485 42.059 -0.023 0.000 0.903 409 L HN 0.295 nan 8.230 nan 0.000 0.435 410 K N -0.013 120.392 120.400 0.009 0.000 2.155 410 K HA -0.136 4.186 4.320 0.003 0.000 0.203 410 K C 1.884 178.489 176.600 0.008 0.000 1.052 410 K CA 0.995 57.288 56.287 0.010 0.000 0.948 410 K CB 0.029 32.539 32.500 0.017 0.000 0.728 410 K HN 0.341 nan 8.250 nan 0.000 0.448 411 E N 0.753 120.958 120.200 0.008 0.000 2.274 411 E HA -0.076 4.276 4.350 0.003 0.000 0.194 411 E C 1.724 178.323 176.600 -0.001 0.000 0.996 411 E CA 0.456 56.859 56.400 0.004 0.000 0.840 411 E CB 0.106 29.807 29.700 0.003 0.000 0.772 411 E HN 0.213 nan 8.360 nan 0.000 0.491 412 L N -0.817 120.405 121.223 -0.002 0.000 2.291 412 L HA -0.052 4.289 4.340 0.003 0.000 0.214 412 L C 1.706 178.576 176.870 -0.000 0.000 1.120 412 L CA 1.105 55.943 54.840 -0.003 0.000 0.799 412 L CB 0.009 42.066 42.059 -0.004 0.000 0.925 412 L HN 0.427 nan 8.230 nan 0.000 0.446 413 G N -0.927 107.873 108.800 0.001 0.000 3.033 413 G HA2 -0.198 3.764 3.960 0.003 0.000 0.196 413 G HA3 -0.198 3.764 3.960 0.003 0.000 0.196 413 G C 0.080 174.982 174.900 0.004 0.000 1.078 413 G CA -0.469 44.633 45.100 0.003 0.000 0.805 413 G HN 0.043 nan 8.290 nan 0.000 0.472 414 L N 2.494 123.718 121.223 0.003 0.000 2.693 414 L HA 0.198 4.540 4.340 0.003 0.000 0.292 414 L C 0.793 177.666 176.870 0.005 0.000 1.243 414 L CA 0.899 55.740 54.840 0.002 0.000 0.903 414 L CB 0.223 42.280 42.059 -0.002 0.000 1.160 414 L HN 0.328 nan 8.230 nan 0.000 0.496 415 D N 0.989 121.393 120.400 0.006 0.000 2.466 415 D HA 0.078 4.719 4.640 0.003 0.000 0.262 415 D C 0.630 176.936 176.300 0.011 0.000 1.177 415 D CA -0.489 53.517 54.000 0.008 0.000 1.035 415 D CB 1.108 41.913 40.800 0.008 0.000 1.105 415 D HN 0.485 nan 8.370 nan 0.000 0.551 416 D N 0.108 120.516 120.400 0.014 0.000 2.117 416 D HA -0.082 4.559 4.640 0.003 0.000 0.198 416 D C 1.550 177.863 176.300 0.023 0.000 0.982 416 D CA 1.332 55.344 54.000 0.020 0.000 0.828 416 D CB -0.249 40.563 40.800 0.020 0.000 0.967 416 D HN 0.372 nan 8.370 nan 0.000 0.464 417 A N 0.505 123.336 122.820 0.018 0.000 2.014 417 A HA -0.137 4.185 4.320 0.003 0.000 0.218 417 A C 1.907 179.501 177.584 0.017 0.000 1.163 417 A CA 1.218 53.267 52.037 0.019 0.000 0.652 417 A CB -0.242 18.768 19.000 0.015 0.000 0.808 417 A HN 0.112 nan 8.150 nan 0.000 0.449 418 K N -0.139 120.268 120.400 0.012 0.000 2.288 418 K HA 0.156 4.478 4.320 0.003 0.000 0.201 418 K C 1.392 177.991 176.600 -0.002 0.000 1.048 418 K CA 0.931 57.221 56.287 0.006 0.000 0.956 418 K CB -0.216 32.286 32.500 0.004 0.000 0.746 418 K HN 0.530 nan 8.250 nan 0.000 0.461 419 I N 0.886 121.455 120.570 -0.001 0.000 2.500 419 I HA -0.189 3.982 4.170 0.003 0.000 0.252 419 I C 1.822 177.938 176.117 -0.002 0.000 1.142 419 I CA 1.012 62.299 61.300 -0.022 0.000 1.451 419 I CB -0.043 37.953 38.000 -0.006 0.000 1.093 419 I HN 0.086 nan 8.210 nan 0.000 0.430 420 K N 0.756 121.183 120.400 0.045 0.000 2.148 420 K HA -0.141 4.180 4.320 0.003 0.000 0.204 420 K C 1.850 178.491 176.600 0.068 0.000 1.050 420 K CA 1.101 57.440 56.287 0.086 0.000 0.942 420 K CB -0.066 32.472 32.500 0.065 0.000 0.724 420 K HN 0.367 nan 8.250 nan 0.000 0.446 421 E N 0.805 121.025 120.200 0.033 0.000 2.204 421 E HA -0.139 4.213 4.350 0.003 0.000 0.194 421 E C 1.969 178.580 176.600 0.017 0.000 0.989 421 E CA 0.738 57.153 56.400 0.025 0.000 0.824 421 E CB -0.016 29.694 29.700 0.015 0.000 0.756 421 E HN 0.278 nan 8.360 nan 0.000 0.477 422 L N 0.251 121.467 121.223 -0.013 0.000 2.109 422 L HA -0.125 4.216 4.340 0.003 0.000 0.207 422 L C 2.464 179.310 176.870 -0.039 0.000 1.086 422 L CA 0.740 55.551 54.840 -0.048 0.000 0.760 422 L CB -0.396 41.598 42.059 -0.107 0.000 0.910 422 L HN 0.168 nan 8.230 nan 0.000 0.437 423 H N -0.045 119.031 119.070 0.010 0.000 2.389 423 H HA -0.037 4.520 4.556 0.003 0.000 0.299 423 H C 2.226 177.558 175.328 0.006 0.000 1.081 423 H CA 1.410 57.462 56.048 0.007 0.000 1.345 423 H CB 0.088 29.852 29.762 0.004 0.000 1.393 423 H HN 0.328 nan 8.280 nan 0.000 0.520 424 A N 1.136 124.033 122.820 0.129 0.000 1.897 424 A HA -0.095 4.227 4.320 0.003 0.000 0.215 424 A C 2.154 179.769 177.584 0.051 0.000 1.181 424 A CA 1.019 53.100 52.037 0.072 0.000 0.620 424 A CB -0.118 18.914 19.000 0.052 0.000 0.821 424 A HN 0.251 nan 8.150 nan 0.000 0.443 425 K N -0.221 120.204 120.400 0.042 0.000 2.525 425 K HA -0.000 4.321 4.320 0.003 0.000 0.192 425 K C -0.343 176.275 176.600 0.030 0.000 1.029 425 K CA 0.514 56.818 56.287 0.029 0.000 1.029 425 K CB 0.010 32.523 32.500 0.021 0.000 0.814 425 K HN 0.587 nan 8.250 nan 0.000 0.503 426 Q N -0.770 119.056 119.800 0.044 0.000 2.502 426 Q HA -0.160 4.181 4.340 0.003 0.000 0.273 426 Q C 0.629 176.648 176.000 0.032 0.000 1.127 426 Q CA 0.464 56.294 55.803 0.046 0.000 0.952 426 Q CB -2.404 26.356 28.738 0.036 0.000 1.333 426 Q HN 0.152 nan 8.270 nan 0.000 0.494 427 V N -1.349 118.576 119.914 0.018 0.000 3.235 427 V HA 0.043 4.165 4.120 0.003 0.000 0.259 427 V C 0.988 177.080 176.094 -0.003 0.000 1.133 427 V CA 1.155 63.460 62.300 0.008 0.000 1.128 427 V CB 0.786 32.608 31.823 -0.002 0.000 0.757 427 V HN 0.262 nan 8.190 nan 0.000 0.469 428 V N 0.000 119.906 119.914 -0.013 0.000 2.409 428 V HA 0.000 4.122 4.120 0.003 0.000 0.244 428 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 428 V CB 0.000 31.700 31.823 -0.205 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556