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 3m1r_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAXDKYPFL REAGSSFKDR DVTKXSDLIA TWDGQDIKGP ALIGVPLSKS DATA SEQUENCE SISHSGASFA PGTIRQALKH SSAYSAELGE HVVSELLYDL GDIDIHVTDI DATA SEQUENCE VKSHHHIFQT XHALLSDHPD WVPLILGGDN SISYSTIKAI AQTKGTTAVI DATA SEQUENCE QFDAHHDVRN TEDGGPTNGT PFRRLLDEEI IEGQHLIQLG IREFSNSQAY DATA SEQUENCE EAYAKKHNVN IHTXDXIREK GLIPTIKEIL PVVQDKTDFI FISVDXDVLD DATA SEQUENCE QSHAPGCPAI GPGGLYTDEL LEAVKYIAQQ PNVAGIEIVE VDPTLDFRDX DATA SEQUENCE TSRAAAHVLL HALKGXKLSP F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.601 174.600 0.001 0.000 1.055 -2 S CA 0.000 58.206 58.200 0.011 0.000 1.107 -2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 -1 N N 2.224 120.916 118.700 -0.013 0.000 2.356 -1 N HA 0.224 4.965 4.740 0.002 0.000 0.178 -1 N C 0.733 176.208 175.510 -0.059 0.000 1.075 -1 N CA 0.724 53.751 53.050 -0.038 0.000 0.889 -1 N CB 0.164 38.625 38.487 -0.044 0.000 0.999 -1 N HN 0.456 nan 8.380 nan 0.000 0.464 3 K N 0.438 120.650 120.400 -0.313 0.000 2.439 3 K HA -0.046 4.275 4.320 0.002 0.000 0.197 3 K C -0.128 176.113 176.600 -0.599 0.000 1.041 3 K CA 0.608 56.616 56.287 -0.466 0.000 0.970 3 K CB -0.280 31.888 32.500 -0.553 0.000 0.773 3 K HN 0.109 nan 8.250 nan 0.000 0.479 4 Y N 1.670 121.906 120.300 -0.107 0.000 2.676 4 Y HA 0.250 4.801 4.550 0.002 0.000 0.338 4 Y C -1.784 174.015 175.900 -0.168 0.000 1.057 4 Y CA -2.816 55.196 58.100 -0.147 0.000 1.314 4 Y CB 0.952 39.366 38.460 -0.077 0.000 1.164 4 Y HN 0.019 nan 8.280 nan 0.000 0.509 5 P HA -0.158 nan 4.420 nan 0.000 0.217 5 P C 0.463 177.803 177.300 0.067 0.000 1.150 5 P CA 1.467 64.448 63.100 -0.199 0.000 0.832 5 P CB 0.096 31.508 31.700 -0.481 0.000 0.787 6 F N -1.167 118.832 119.950 0.083 0.000 2.645 6 F HA 0.201 4.729 4.527 0.002 0.000 0.300 6 F C 0.955 176.793 175.800 0.063 0.000 1.115 6 F CA -0.731 57.308 58.000 0.064 0.000 1.355 6 F CB 0.318 39.351 39.000 0.055 0.000 1.026 6 F HN -0.092 nan 8.300 nan 0.000 0.536 7 L N 2.633 123.978 121.223 0.202 0.000 2.305 7 L HA 0.573 4.914 4.340 0.002 0.000 0.284 7 L C -0.563 176.369 176.870 0.104 0.000 1.013 7 L CA -0.206 54.710 54.840 0.126 0.000 0.819 7 L CB 1.262 43.372 42.059 0.084 0.000 1.227 7 L HN 0.244 nan 8.230 nan 0.000 0.417 8 R N 2.126 122.673 120.500 0.078 0.000 2.912 8 R HA 0.420 4.761 4.340 0.002 0.000 0.262 8 R C -0.712 175.613 176.300 0.042 0.000 1.057 8 R CA -0.873 55.264 56.100 0.062 0.000 0.981 8 R CB 1.912 32.250 30.300 0.063 0.000 1.201 8 R HN 0.693 nan 8.270 nan 0.000 0.484 9 E N 0.987 121.208 120.200 0.034 0.000 2.390 9 E HA 0.369 4.720 4.350 0.002 0.000 0.261 9 E C -0.663 175.954 176.600 0.027 0.000 1.076 9 E CA -0.721 55.694 56.400 0.026 0.000 0.905 9 E CB 0.845 30.558 29.700 0.022 0.000 0.984 9 E HN 0.575 nan 8.360 nan 0.000 0.427 10 A N 2.028 124.862 122.820 0.022 0.000 2.520 10 A HA 0.434 4.755 4.320 0.002 0.000 0.245 10 A C 1.250 178.852 177.584 0.030 0.000 1.072 10 A CA 0.340 52.391 52.037 0.024 0.000 0.761 10 A CB -0.714 18.297 19.000 0.018 0.000 1.004 10 A HN 1.330 nan 8.150 nan 0.000 0.499 11 G N 1.804 110.625 108.800 0.035 0.000 2.175 11 G HA2 -0.205 3.756 3.960 0.002 0.000 0.244 11 G HA3 -0.205 3.756 3.960 0.002 0.000 0.244 11 G C 0.527 175.460 174.900 0.055 0.000 0.982 11 G CA 0.279 45.405 45.100 0.045 0.000 0.641 11 G HN 1.195 nan 8.290 nan 0.000 0.527 12 S N 0.649 116.378 115.700 0.048 0.000 2.563 12 S HA 0.510 4.981 4.470 0.002 0.000 0.284 12 S C 0.877 175.521 174.600 0.075 0.000 1.331 12 S CA 0.588 58.819 58.200 0.051 0.000 1.047 12 S CB 1.198 64.423 63.200 0.041 0.000 0.859 12 S HN 1.553 nan 8.310 nan 0.000 0.514 13 S N 1.648 117.400 115.700 0.087 0.000 2.759 13 S HA 0.665 5.136 4.470 0.002 0.000 0.310 13 S C -0.356 174.330 174.600 0.145 0.000 1.123 13 S CA -0.943 57.338 58.200 0.135 0.000 0.959 13 S CB 0.317 63.632 63.200 0.193 0.000 1.172 13 S HN 0.499 nan 8.310 nan 0.000 0.539 14 F N 2.087 122.062 119.950 0.043 0.000 2.593 14 F HA 0.383 4.911 4.527 0.002 0.000 0.393 14 F C 0.294 176.109 175.800 0.026 0.000 1.037 14 F CA 0.041 58.058 58.000 0.029 0.000 1.195 14 F CB 0.171 39.186 39.000 0.026 0.000 1.034 14 F HN 0.615 nan 8.300 nan 0.000 0.552 15 K N 5.430 125.453 120.400 -0.627 0.000 2.240 15 K HA 0.233 4.554 4.320 0.002 0.000 0.271 15 K C -1.412 174.623 176.600 -0.941 0.000 1.018 15 K CA -0.500 55.444 56.287 -0.572 0.000 0.874 15 K CB 0.663 32.996 32.500 -0.277 0.000 1.098 15 K HN 0.626 nan 8.250 nan 0.000 0.458 16 D N 3.614 123.625 120.400 -0.648 0.000 2.425 16 D HA 0.161 4.802 4.640 0.002 0.000 0.240 16 D C 0.498 176.682 176.300 -0.194 0.000 1.080 16 D CA -0.496 53.256 54.000 -0.413 0.000 0.836 16 D CB 1.033 41.715 40.800 -0.196 0.000 1.125 16 D HN 0.701 nan 8.370 nan 0.000 0.525 17 R N 2.230 122.646 120.500 -0.140 0.000 2.237 17 R HA -0.002 4.339 4.340 0.002 0.000 0.219 17 R C 0.220 176.486 176.300 -0.056 0.000 1.080 17 R CA 0.906 56.955 56.100 -0.085 0.000 0.995 17 R CB 0.136 30.399 30.300 -0.060 0.000 0.875 17 R HN 0.160 nan 8.270 nan 0.000 0.462 18 D N 0.574 120.947 120.400 -0.046 0.000 2.349 18 D HA 0.110 4.751 4.640 0.002 0.000 0.214 18 D C -0.290 175.992 176.300 -0.030 0.000 1.063 18 D CA 0.240 54.222 54.000 -0.030 0.000 0.847 18 D CB 0.689 41.478 40.800 -0.018 0.000 0.933 18 D HN 0.005 nan 8.370 nan 0.000 0.513 19 V N 0.590 120.480 119.914 -0.040 0.000 2.547 19 V HA 0.361 4.482 4.120 0.002 0.000 0.299 19 V C 0.299 176.357 176.094 -0.061 0.000 1.040 19 V CA -0.417 61.861 62.300 -0.036 0.000 0.913 19 V CB 2.191 34.001 31.823 -0.022 0.000 0.992 19 V HN -0.149 nan 8.190 nan 0.000 0.449 20 T N 5.170 119.674 114.554 -0.084 0.000 2.864 20 T HA 0.440 4.791 4.350 0.002 0.000 0.310 20 T C -0.229 174.361 174.700 -0.183 0.000 1.040 20 T CA -0.625 61.367 62.100 -0.179 0.000 0.977 20 T CB 0.739 69.374 68.868 -0.388 0.000 0.976 20 T HN 0.582 nan 8.240 nan 0.000 0.459 24 D N 1.589 121.925 120.400 -0.106 0.000 2.347 24 D HA 0.288 4.929 4.640 0.002 0.000 0.213 24 D C 1.295 177.543 176.300 -0.086 0.000 0.985 24 D CA 0.678 54.622 54.000 -0.093 0.000 0.879 24 D CB 0.299 41.038 40.800 -0.103 0.000 0.919 24 D HN 0.448 nan 8.370 nan 0.000 0.526 25 L N -0.067 121.101 121.223 -0.092 0.000 2.817 25 L HA 0.288 4.629 4.340 0.002 0.000 0.248 25 L C 0.532 177.346 176.870 -0.094 0.000 1.133 25 L CA 0.018 54.803 54.840 -0.091 0.000 0.935 25 L CB 1.190 43.192 42.059 -0.095 0.000 1.266 25 L HN -0.208 nan 8.230 nan 0.000 0.535 26 I N 1.000 121.525 120.570 -0.075 0.000 2.315 26 I HA 0.442 4.613 4.170 0.002 0.000 0.291 26 I C 0.116 176.214 176.117 -0.032 0.000 1.006 26 I CA -0.281 60.986 61.300 -0.055 0.000 1.265 26 I CB 1.547 39.529 38.000 -0.030 0.000 1.387 26 I HN -0.035 nan 8.210 nan 0.000 0.475 27 A N 4.555 127.363 122.820 -0.021 0.000 2.350 27 A HA 0.629 4.950 4.320 0.002 0.000 0.324 27 A C -0.020 177.676 177.584 0.187 0.000 1.118 27 A CA -0.528 51.544 52.037 0.058 0.000 0.783 27 A CB 0.944 19.968 19.000 0.040 0.000 1.236 27 A HN 0.637 nan 8.150 nan 0.000 0.457 28 T N 2.036 116.683 114.554 0.156 0.000 2.933 28 T HA 0.042 4.393 4.350 0.002 0.000 0.306 28 T C -0.247 174.629 174.700 0.294 0.000 1.045 28 T CA 0.953 63.161 62.100 0.179 0.000 1.143 28 T CB -0.049 68.877 68.868 0.096 0.000 1.003 28 T HN 0.561 nan 8.240 nan 0.000 0.540 29 W N 4.548 125.875 121.300 0.045 0.000 2.345 29 W HA 0.275 4.936 4.660 0.002 0.000 0.308 29 W C 0.166 176.586 176.519 -0.165 0.000 1.273 29 W CA -0.835 56.431 57.345 -0.133 0.000 1.243 29 W CB 0.105 29.398 29.460 -0.278 0.000 1.260 29 W HN 0.610 nan 8.180 nan 0.000 0.509 30 D N 2.319 122.396 120.400 -0.540 0.000 2.478 30 D HA 0.209 4.850 4.640 0.002 0.000 0.263 30 D C 1.364 176.788 176.300 -1.461 0.000 1.153 30 D CA 0.075 53.646 54.000 -0.715 0.000 1.038 30 D CB 1.683 42.263 40.800 -0.366 0.000 1.120 30 D HN 0.604 nan 8.370 nan 0.000 0.564 31 G N 0.239 108.390 108.800 -1.082 0.000 2.564 31 G HA2 -0.191 3.770 3.960 0.002 0.000 0.217 31 G HA3 -0.191 3.770 3.960 0.002 0.000 0.217 31 G C 0.934 175.437 174.900 -0.661 0.000 1.120 31 G CA 0.569 45.001 45.100 -1.114 0.000 0.752 31 G HN 0.500 nan 8.290 nan 0.000 0.558 32 Q N 0.744 120.232 119.800 -0.519 0.000 2.539 32 Q HA -0.009 4.332 4.340 0.002 0.000 0.268 32 Q C -0.805 175.296 176.000 0.168 0.000 1.109 32 Q CA -0.027 55.714 55.803 -0.104 0.000 0.968 32 Q CB 0.525 29.225 28.738 -0.065 0.000 1.309 32 Q HN 0.069 nan 8.270 nan 0.000 0.497 33 D N 1.115 121.637 120.400 0.203 0.000 2.401 33 D HA 0.192 4.833 4.640 0.002 0.000 0.254 33 D C -0.305 176.125 176.300 0.216 0.000 1.192 33 D CA 0.011 54.186 54.000 0.292 0.000 0.885 33 D CB 0.298 41.232 40.800 0.222 0.000 1.147 33 D HN 0.370 nan 8.370 nan 0.000 0.478 34 I N 3.763 124.393 120.570 0.100 0.000 2.337 34 I HA 0.128 4.299 4.170 0.002 0.000 0.291 34 I C 0.454 176.656 176.117 0.142 0.000 1.046 34 I CA -0.237 61.051 61.300 -0.021 0.000 1.324 34 I CB 0.506 38.230 38.000 -0.461 0.000 1.409 34 I HN -0.050 nan 8.210 nan 0.000 0.494 35 K N 5.532 126.035 120.400 0.172 0.000 2.394 35 K HA 0.698 5.019 4.320 0.002 0.000 0.260 35 K C 0.330 177.017 176.600 0.145 0.000 0.967 35 K CA -0.516 55.864 56.287 0.155 0.000 0.855 35 K CB 1.860 34.441 32.500 0.134 0.000 1.101 35 K HN 0.856 nan 8.250 nan 0.000 0.433 36 G N 3.799 112.688 108.800 0.149 0.000 2.542 36 G HA2 -0.206 3.755 3.960 0.002 0.000 0.235 36 G HA3 -0.206 3.755 3.960 0.002 0.000 0.235 36 G C -2.710 172.290 174.900 0.166 0.000 1.286 36 G CA -1.168 44.007 45.100 0.124 0.000 0.904 36 G HN 0.409 nan 8.290 nan 0.000 0.577 37 P HA 0.493 nan 4.420 nan 0.000 0.268 37 P C -0.200 177.219 177.300 0.199 0.000 1.205 37 P CA 1.150 64.322 63.100 0.120 0.000 0.771 37 P CB 1.211 32.945 31.700 0.056 0.000 0.858 38 A N 3.218 126.232 122.820 0.324 0.000 2.517 38 A HA 0.540 4.861 4.320 0.002 0.000 0.297 38 A C -1.066 176.699 177.584 0.301 0.000 1.050 38 A CA -0.669 51.518 52.037 0.251 0.000 0.694 38 A CB 0.703 19.727 19.000 0.041 0.000 1.277 38 A HN 0.392 nan 8.150 nan 0.000 0.400 39 L N 2.236 123.545 121.223 0.143 0.000 2.397 39 L HA 0.579 4.920 4.340 0.002 0.000 0.271 39 L C -0.018 176.923 176.870 0.117 0.000 1.148 39 L CA -0.012 54.907 54.840 0.131 0.000 0.825 39 L CB 0.939 43.046 42.059 0.081 0.000 1.117 39 L HN 0.695 nan 8.230 nan 0.000 0.456 40 I N 1.053 121.717 120.570 0.157 0.000 2.607 40 I HA 0.540 4.711 4.170 0.002 0.000 0.290 40 I C -0.114 176.069 176.117 0.111 0.000 1.129 40 I CA -0.307 61.068 61.300 0.126 0.000 1.042 40 I CB 1.854 39.974 38.000 0.199 0.000 1.242 40 I HN 0.612 nan 8.210 nan 0.000 0.421 41 G N 5.736 114.583 108.800 0.078 0.000 2.367 41 G HA2 0.566 4.527 3.960 0.002 0.000 0.314 41 G HA3 0.566 4.527 3.960 0.002 0.000 0.314 41 G C -1.121 173.815 174.900 0.059 0.000 1.130 41 G CA -0.327 44.812 45.100 0.066 0.000 0.864 41 G HN 0.399 nan 8.290 nan 0.000 0.486 42 V N 3.535 123.480 119.914 0.050 0.000 2.465 42 V HA 0.241 4.362 4.120 0.002 0.000 0.263 42 V C -2.194 173.904 176.094 0.006 0.000 0.981 42 V CA -1.174 61.146 62.300 0.034 0.000 0.838 42 V CB 1.857 33.707 31.823 0.044 0.000 1.068 42 V HN 0.661 nan 8.190 nan 0.000 0.458 43 P HA 0.206 nan 4.420 nan 0.000 0.225 43 P C -0.398 176.860 177.300 -0.071 0.000 1.768 43 P CA -0.112 62.957 63.100 -0.051 0.000 0.943 43 P CB 0.260 31.915 31.700 -0.077 0.000 1.936 44 L N 1.014 122.203 121.223 -0.058 0.000 2.282 44 L HA 0.444 4.785 4.340 0.002 0.000 0.288 44 L C 0.758 177.593 176.870 -0.059 0.000 1.033 44 L CA 0.325 55.123 54.840 -0.070 0.000 0.807 44 L CB 1.260 43.255 42.059 -0.106 0.000 1.209 44 L HN 0.064 nan 8.230 nan 0.000 0.423 45 S N 1.371 117.035 115.700 -0.061 0.000 2.820 45 S HA 0.202 4.673 4.470 0.002 0.000 0.265 45 S C 1.042 175.619 174.600 -0.039 0.000 1.043 45 S CA -0.462 57.709 58.200 -0.048 0.000 1.245 45 S CB -0.146 63.017 63.200 -0.063 0.000 1.187 45 S HN 0.673 nan 8.310 nan 0.000 0.673 46 K N 2.151 122.533 120.400 -0.030 0.000 2.418 46 K HA 0.105 4.426 4.320 0.002 0.000 0.195 46 K C 1.657 178.257 176.600 0.001 0.000 1.035 46 K CA 1.023 57.304 56.287 -0.010 0.000 1.003 46 K CB -0.008 32.491 32.500 -0.002 0.000 0.793 46 K HN 0.583 nan 8.250 nan 0.000 0.494 47 S N -0.153 115.548 115.700 0.003 0.000 2.489 47 S HA 0.022 4.493 4.470 0.002 0.000 0.228 47 S C 0.789 175.394 174.600 0.009 0.000 0.995 47 S CA -0.218 57.993 58.200 0.018 0.000 0.934 47 S CB 0.080 63.316 63.200 0.061 0.000 0.771 47 S HN -0.062 nan 8.310 nan 0.000 0.522 48 S N 1.923 117.625 115.700 0.003 0.000 2.546 48 S HA 0.214 4.685 4.470 0.002 0.000 0.290 48 S C 1.318 175.924 174.600 0.008 0.000 1.290 48 S CA -0.293 57.907 58.200 0.001 0.000 1.069 48 S CB 0.129 63.323 63.200 -0.009 0.000 0.846 48 S HN 0.346 nan 8.310 nan 0.000 0.495 49 I N 2.261 122.834 120.570 0.005 0.000 2.069 49 I HA -0.192 3.979 4.170 0.002 0.000 0.237 49 I C 1.544 177.680 176.117 0.031 0.000 1.053 49 I CA 0.962 62.270 61.300 0.013 0.000 1.311 49 I CB -0.448 37.556 38.000 0.005 0.000 1.030 49 I HN 0.468 nan 8.210 nan 0.000 0.398 50 S N -0.502 115.217 115.700 0.032 0.000 2.580 50 S HA -0.075 4.396 4.470 0.002 0.000 0.266 50 S C 0.016 174.666 174.600 0.084 0.000 1.354 50 S CA -0.215 58.020 58.200 0.059 0.000 1.008 50 S CB 0.073 63.301 63.200 0.048 0.000 0.898 50 S HN 0.322 nan 8.310 nan 0.000 0.555 51 H N 0.766 119.855 119.070 0.030 0.000 2.899 51 H HA 0.393 4.950 4.556 0.002 0.000 0.303 51 H C -0.183 175.175 175.328 0.049 0.000 1.042 51 H CA 0.516 56.587 56.048 0.038 0.000 1.479 51 H CB 0.278 30.063 29.762 0.039 0.000 1.493 51 H HN 0.318 nan 8.280 nan 0.000 0.534 52 S N 2.856 118.294 115.700 -0.437 0.000 2.557 52 S HA 0.466 4.937 4.470 0.002 0.000 0.291 52 S C 0.706 175.158 174.600 -0.246 0.000 1.116 52 S CA -0.238 57.805 58.200 -0.262 0.000 0.992 52 S CB 0.988 64.131 63.200 -0.095 0.000 1.028 52 S HN 0.927 nan 8.310 nan 0.000 0.484 53 G N 2.324 111.071 108.800 -0.088 0.000 3.523 53 G HA2 0.419 4.380 3.960 0.002 0.000 0.270 53 G HA3 0.419 4.380 3.960 0.002 0.000 0.270 53 G C 1.051 176.047 174.900 0.161 0.000 1.134 53 G CA 0.277 45.455 45.100 0.129 0.000 0.825 53 G HN 0.897 nan 8.290 nan 0.000 0.534 54 A N 1.043 123.890 122.820 0.044 0.000 2.125 54 A HA -0.028 4.293 4.320 0.002 0.000 0.219 54 A C 2.597 180.184 177.584 0.004 0.000 1.156 54 A CA 1.904 53.966 52.037 0.043 0.000 0.671 54 A CB -0.374 18.638 19.000 0.021 0.000 0.794 54 A HN 0.717 nan 8.150 nan 0.000 0.459 55 S N -1.194 114.452 115.700 -0.090 0.000 2.469 55 S HA -0.083 4.388 4.470 0.002 0.000 0.238 55 S C 1.318 175.751 174.600 -0.278 0.000 0.998 55 S CA 1.111 59.181 58.200 -0.216 0.000 0.957 55 S CB -0.739 62.258 63.200 -0.338 0.000 0.764 55 S HN 0.485 nan 8.310 nan 0.000 0.514 56 F N 1.363 121.319 119.950 0.010 0.000 2.754 56 F HA 0.462 4.991 4.527 0.002 0.000 0.297 56 F C 2.535 178.350 175.800 0.024 0.000 1.122 56 F CA 0.066 58.077 58.000 0.017 0.000 1.400 56 F CB -0.310 38.698 39.000 0.014 0.000 1.117 56 F HN 0.261 nan 8.300 nan 0.000 0.587 57 A N 1.089 124.010 122.820 0.168 0.000 1.908 57 A HA -0.117 4.204 4.320 0.002 0.000 0.218 57 A C -0.344 177.299 177.584 0.100 0.000 1.181 57 A CA 1.528 53.638 52.037 0.122 0.000 0.627 57 A CB -1.811 17.244 19.000 0.092 0.000 0.818 57 A HN 0.175 nan 8.150 nan 0.000 0.445 58 P HA -0.091 nan 4.420 nan 0.000 0.217 58 P C 1.758 179.107 177.300 0.083 0.000 1.150 58 P CA 1.708 64.852 63.100 0.072 0.000 0.832 58 P CB -0.362 31.370 31.700 0.054 0.000 0.787 59 G N -0.396 108.463 108.800 0.099 0.000 2.418 59 G HA2 -0.262 3.699 3.960 0.002 0.000 0.217 59 G HA3 -0.262 3.699 3.960 0.002 0.000 0.217 59 G C 1.565 176.527 174.900 0.104 0.000 1.158 59 G CA 1.875 47.039 45.100 0.108 0.000 0.771 59 G HN 0.368 nan 8.290 nan 0.000 0.545 60 T N -0.696 113.923 114.554 0.109 0.000 2.896 60 T HA 0.112 4.463 4.350 0.002 0.000 0.263 60 T C 2.416 177.168 174.700 0.087 0.000 1.050 60 T CA 0.776 62.929 62.100 0.089 0.000 1.140 60 T CB -0.207 68.708 68.868 0.077 0.000 0.877 60 T HN 0.236 nan 8.240 nan 0.000 0.457 61 I N 0.964 121.586 120.570 0.088 0.000 2.315 61 I HA -0.090 4.081 4.170 0.002 0.000 0.248 61 I C 3.134 179.301 176.117 0.083 0.000 1.117 61 I CA 1.123 62.474 61.300 0.084 0.000 1.404 61 I CB -0.321 37.726 38.000 0.078 0.000 1.071 61 I HN 0.151 nan 8.210 nan 0.000 0.419 62 R N 0.212 120.760 120.500 0.080 0.000 2.081 62 R HA -0.198 4.143 4.340 0.002 0.000 0.235 62 R C 2.332 178.685 176.300 0.088 0.000 1.131 62 R CA 1.325 57.468 56.100 0.072 0.000 0.960 62 R CB -0.304 30.036 30.300 0.067 0.000 0.856 62 R HN 0.452 nan 8.270 nan 0.000 0.436 63 Q N -0.009 119.859 119.800 0.113 0.000 2.079 63 Q HA -0.121 4.220 4.340 0.002 0.000 0.200 63 Q C 2.066 178.205 176.000 0.232 0.000 0.974 63 Q CA 1.544 57.454 55.803 0.178 0.000 0.840 63 Q CB -0.014 28.811 28.738 0.145 0.000 0.898 63 Q HN 0.370 nan 8.270 nan 0.000 0.430 64 A N 0.522 123.431 122.820 0.150 0.000 1.902 64 A HA -0.180 4.141 4.320 0.002 0.000 0.217 64 A C 1.943 179.610 177.584 0.138 0.000 1.181 64 A CA 1.157 53.282 52.037 0.146 0.000 0.623 64 A CB -0.636 18.437 19.000 0.121 0.000 0.818 64 A HN 0.433 nan 8.150 nan 0.000 0.443 65 L N -0.134 121.146 121.223 0.095 0.000 2.005 65 L HA -0.104 4.237 4.340 0.002 0.000 0.207 65 L C 2.191 179.072 176.870 0.019 0.000 1.072 65 L CA 2.279 57.145 54.840 0.043 0.000 0.744 65 L CB -0.512 41.564 42.059 0.029 0.000 0.895 65 L HN 0.320 nan 8.230 nan 0.000 0.433 66 K N -1.424 118.982 120.400 0.009 0.000 2.211 66 K HA -0.182 4.139 4.320 0.002 0.000 0.204 66 K C 1.629 178.123 176.600 -0.175 0.000 1.047 66 K CA 1.596 57.825 56.287 -0.097 0.000 0.935 66 K CB -0.243 32.169 32.500 -0.146 0.000 0.728 66 K HN 0.511 nan 8.250 nan 0.000 0.452 67 H N -0.646 118.434 119.070 0.018 0.000 2.539 67 H HA 0.162 4.719 4.556 0.002 0.000 0.269 67 H C -0.012 175.333 175.328 0.028 0.000 0.980 67 H CA -0.128 55.936 56.048 0.027 0.000 1.152 67 H CB 0.567 30.353 29.762 0.039 0.000 1.407 67 H HN -0.069 nan 8.280 nan 0.000 0.564 68 S N -0.111 115.640 115.700 0.084 0.000 2.586 68 S HA 0.140 4.611 4.470 0.002 0.000 0.274 68 S C 0.239 174.841 174.600 0.003 0.000 1.281 68 S CA -0.719 57.506 58.200 0.042 0.000 1.035 68 S CB 1.565 64.741 63.200 -0.040 0.000 0.962 68 S HN 0.355 nan 8.310 nan 0.000 0.512 69 S N 1.358 117.070 115.700 0.021 0.000 2.549 69 S HA 0.215 4.686 4.470 0.002 0.000 0.286 69 S C 1.086 175.674 174.600 -0.019 0.000 1.314 69 S CA -0.296 57.914 58.200 0.016 0.000 1.062 69 S CB 0.419 63.668 63.200 0.082 0.000 0.865 69 S HN 0.820 nan 8.310 nan 0.000 0.498 70 A N 4.445 127.231 122.820 -0.057 0.000 2.208 70 A HA 0.167 4.488 4.320 0.002 0.000 0.209 70 A C 0.377 177.999 177.584 0.064 0.000 1.161 70 A CA 0.155 52.149 52.037 -0.072 0.000 0.782 70 A CB -0.370 18.510 19.000 -0.201 0.000 0.816 70 A HN 0.889 nan 8.150 nan 0.000 0.477 71 Y N 0.892 121.214 120.300 0.036 0.000 2.336 71 Y HA 0.472 5.023 4.550 0.002 0.000 0.335 71 Y C 0.417 176.351 175.900 0.056 0.000 1.046 71 Y CA -0.827 57.377 58.100 0.173 0.000 1.198 71 Y CB 0.793 39.376 38.460 0.206 0.000 1.182 71 Y HN 0.024 nan 8.280 nan 0.000 0.502 72 S N 4.812 120.109 115.700 -0.672 0.000 2.442 72 S HA 0.584 5.055 4.470 0.002 0.000 0.297 72 S C 0.690 174.707 174.600 -0.970 0.000 1.131 72 S CA -0.144 57.688 58.200 -0.613 0.000 1.092 72 S CB 0.869 63.852 63.200 -0.362 0.000 0.998 72 S HN 0.960 nan 8.310 nan 0.000 0.478 73 A N 3.710 126.218 122.820 -0.519 0.000 2.067 73 A HA 0.099 4.420 4.320 0.002 0.000 0.217 73 A C 1.768 179.263 177.584 -0.147 0.000 1.156 73 A CA 0.968 52.863 52.037 -0.236 0.000 0.683 73 A CB -0.395 18.626 19.000 0.036 0.000 0.808 73 A HN 0.906 nan 8.150 nan 0.000 0.455 74 E N -1.114 118.991 120.200 -0.157 0.000 2.435 74 E HA 0.024 4.375 4.350 0.002 0.000 0.195 74 E C 0.962 177.501 176.600 -0.101 0.000 1.029 74 E CA 0.244 56.591 56.400 -0.089 0.000 0.865 74 E CB 0.095 29.761 29.700 -0.057 0.000 0.833 74 E HN 0.412 nan 8.360 nan 0.000 0.510 75 L N -0.945 120.175 121.223 -0.171 0.000 2.575 75 L HA 0.317 4.658 4.340 0.002 0.000 0.228 75 L C 1.363 178.161 176.870 -0.119 0.000 1.075 75 L CA 1.048 55.805 54.840 -0.138 0.000 0.867 75 L CB 0.587 42.549 42.059 -0.161 0.000 1.097 75 L HN 0.214 nan 8.230 nan 0.000 0.485 76 G N 0.646 109.350 108.800 -0.160 0.000 2.225 76 G HA2 -0.284 3.677 3.960 0.002 0.000 0.267 76 G HA3 -0.284 3.677 3.960 0.002 0.000 0.267 76 G C 0.162 175.103 174.900 0.068 0.000 1.024 76 G CA 0.866 45.972 45.100 0.010 0.000 0.784 76 G HN 0.517 nan 8.290 nan 0.000 0.507 77 E N -1.913 118.228 120.200 -0.098 0.000 2.422 77 E HA 0.470 4.821 4.350 0.002 0.000 0.280 77 E C -0.604 175.966 176.600 -0.050 0.000 1.091 77 E CA -1.177 55.195 56.400 -0.046 0.000 0.849 77 E CB 0.537 30.195 29.700 -0.069 0.000 1.353 77 E HN 0.414 nan 8.360 nan 0.000 0.449 78 H N -0.239 118.882 119.070 0.087 0.000 2.771 78 H HA 0.104 4.661 4.556 0.001 0.000 0.364 78 H C 1.325 176.632 175.328 -0.035 0.000 1.133 78 H CA -0.084 55.984 56.048 0.033 0.000 1.423 78 H CB 1.273 31.066 29.762 0.053 0.000 1.425 78 H HN 0.449 nan 8.280 nan 0.000 0.606 79 V N 0.408 120.365 119.914 0.071 0.000 3.041 79 V HA 0.028 4.148 4.120 0.002 0.000 0.260 79 V C 0.674 176.774 176.094 0.009 0.000 1.105 79 V CA 0.342 62.639 62.300 -0.004 0.000 1.125 79 V CB -0.091 31.700 31.823 -0.053 0.000 0.730 79 V HN 0.269 nan 8.190 nan 0.000 0.479 80 V N 2.074 122.008 119.914 0.033 0.000 2.357 80 V HA 0.389 4.510 4.120 0.002 0.000 0.284 80 V C 1.388 177.510 176.094 0.048 0.000 1.018 80 V CA 0.556 62.867 62.300 0.018 0.000 0.841 80 V CB 1.294 33.109 31.823 -0.014 0.000 0.991 80 V HN 0.541 nan 8.190 nan 0.000 0.437 81 S N 3.639 119.357 115.700 0.030 0.000 2.362 81 S HA -0.076 4.395 4.470 0.002 0.000 0.221 81 S C 1.209 175.825 174.600 0.027 0.000 1.032 81 S CA 0.864 59.085 58.200 0.035 0.000 0.973 81 S CB -0.008 63.203 63.200 0.018 0.000 0.849 81 S HN 0.840 nan 8.310 nan 0.000 0.465 82 E N 1.909 122.110 120.200 0.002 0.000 2.430 82 E HA 0.411 4.762 4.350 0.002 0.000 0.253 82 E C 0.312 176.879 176.600 -0.056 0.000 0.903 82 E CA -0.147 56.242 56.400 -0.018 0.000 1.082 82 E CB -0.423 29.264 29.700 -0.020 0.000 1.751 82 E HN 0.533 nan 8.360 nan 0.000 0.530 83 L N -1.574 119.582 121.223 -0.112 0.000 2.479 83 L HA 0.644 4.985 4.340 0.002 0.000 0.255 83 L C -1.289 175.443 176.870 -0.230 0.000 1.026 83 L CA -1.285 53.446 54.840 -0.182 0.000 0.842 83 L CB 1.429 43.332 42.059 -0.260 0.000 1.444 83 L HN 0.212 nan 8.230 nan 0.000 0.409 84 L N 1.495 122.588 121.223 -0.217 0.000 2.343 84 L HA 0.633 4.974 4.340 0.002 0.000 0.278 84 L C -1.190 175.581 176.870 -0.165 0.000 0.996 84 L CA -0.054 54.695 54.840 -0.151 0.000 0.831 84 L CB 1.117 43.139 42.059 -0.061 0.000 1.232 84 L HN 0.537 nan 8.230 nan 0.000 0.413 85 Y N 2.505 122.795 120.300 -0.016 0.000 2.336 85 Y HA 0.274 4.825 4.550 0.002 0.000 0.331 85 Y C 0.451 176.322 175.900 -0.048 0.000 1.211 85 Y CA -0.029 58.054 58.100 -0.027 0.000 1.346 85 Y CB 0.585 38.975 38.460 -0.116 0.000 1.271 85 Y HN 0.510 nan 8.280 nan 0.000 0.538 86 D N 3.279 123.796 120.400 0.195 0.000 2.427 86 D HA 0.191 4.832 4.640 0.002 0.000 0.226 86 D C 0.469 176.833 176.300 0.106 0.000 1.076 86 D CA -0.107 53.956 54.000 0.105 0.000 0.849 86 D CB 0.788 41.646 40.800 0.097 0.000 1.052 86 D HN 0.582 nan 8.370 nan 0.000 0.515 87 L N 2.667 123.865 121.223 -0.042 0.000 2.275 87 L HA 0.174 4.515 4.340 0.002 0.000 0.215 87 L C 1.544 178.459 176.870 0.075 0.000 1.119 87 L CA 0.675 55.458 54.840 -0.094 0.000 0.790 87 L CB -0.676 41.082 42.059 -0.502 0.000 0.919 87 L HN 0.630 nan 8.230 nan 0.000 0.443 88 G N -0.444 108.387 108.800 0.051 0.000 2.352 88 G HA2 -0.120 3.841 3.960 0.002 0.000 0.324 88 G HA3 -0.120 3.841 3.960 0.002 0.000 0.324 88 G C -1.689 173.235 174.900 0.040 0.000 1.249 88 G CA -0.785 44.348 45.100 0.055 0.000 1.053 88 G HN 0.017 nan 8.290 nan 0.000 0.492 89 D N 0.016 120.437 120.400 0.035 0.000 2.248 89 D HA 0.602 5.243 4.640 0.002 0.000 0.246 89 D C 0.426 176.743 176.300 0.029 0.000 1.027 89 D CA -0.310 53.709 54.000 0.033 0.000 0.853 89 D CB 1.781 42.596 40.800 0.025 0.000 1.243 89 D HN 0.526 nan 8.370 nan 0.000 0.462 90 I N 1.320 121.913 120.570 0.040 0.000 2.533 90 I HA -0.034 4.137 4.170 0.002 0.000 0.284 90 I C 0.775 176.919 176.117 0.046 0.000 1.109 90 I CA -0.166 61.161 61.300 0.046 0.000 1.412 90 I CB 0.373 38.417 38.000 0.073 0.000 1.396 90 I HN 0.262 nan 8.210 nan 0.000 0.543 91 D N 7.159 127.573 120.400 0.023 0.000 2.458 91 D HA 0.118 4.759 4.640 0.002 0.000 0.243 91 D C -0.687 175.718 176.300 0.175 0.000 1.146 91 D CA 0.164 54.184 54.000 0.033 0.000 0.877 91 D CB 0.625 41.383 40.800 -0.071 0.000 1.176 91 D HN 0.118 nan 8.370 nan 0.000 0.461 92 I N 3.530 124.179 120.570 0.131 0.000 2.433 92 I HA 0.153 4.324 4.170 0.002 0.000 0.292 92 I C 0.020 176.230 176.117 0.155 0.000 1.001 92 I CA -0.693 60.695 61.300 0.146 0.000 1.119 92 I CB 1.197 39.223 38.000 0.043 0.000 1.289 92 I HN 0.596 nan 8.210 nan 0.000 0.438 93 H N 4.682 123.798 119.070 0.078 0.000 2.929 93 H HA 0.140 4.697 4.556 0.002 0.000 0.317 93 H C 0.958 176.296 175.328 0.016 0.000 1.031 93 H CA -0.163 55.915 56.048 0.051 0.000 1.466 93 H CB 1.260 31.021 29.762 -0.000 0.000 1.482 93 H HN 0.426 nan 8.280 nan 0.000 0.561 94 V N 3.532 123.592 119.914 0.245 0.000 2.324 94 V HA -0.310 3.811 4.120 0.002 0.000 0.250 94 V C 1.837 178.057 176.094 0.210 0.000 1.060 94 V CA 2.430 64.840 62.300 0.183 0.000 1.042 94 V CB -0.585 31.307 31.823 0.116 0.000 0.650 94 V HN 0.840 nan 8.190 nan 0.000 0.450 95 T N -1.992 112.783 114.554 0.369 0.000 2.990 95 T HA 0.038 4.389 4.350 0.002 0.000 0.237 95 T C 0.708 175.305 174.700 -0.171 0.000 1.009 95 T CA 0.428 62.551 62.100 0.038 0.000 1.195 95 T CB -0.020 68.859 68.868 0.017 0.000 0.885 95 T HN 0.381 nan 8.240 nan 0.000 0.424 96 D N 1.728 121.800 120.400 -0.547 0.000 2.347 96 D HA 0.156 4.797 4.640 0.002 0.000 0.235 96 D C 1.004 177.186 176.300 -0.198 0.000 1.149 96 D CA -0.261 53.503 54.000 -0.392 0.000 0.850 96 D CB 0.508 40.996 40.800 -0.520 0.000 1.061 96 D HN 0.056 nan 8.370 nan 0.000 0.487 97 I N 4.136 124.651 120.570 -0.091 0.000 2.315 97 I HA -0.217 3.954 4.170 0.002 0.000 0.248 97 I C 1.696 177.835 176.117 0.036 0.000 1.117 97 I CA 0.827 62.118 61.300 -0.014 0.000 1.404 97 I CB 0.292 38.302 38.000 0.018 0.000 1.071 97 I HN 0.255 nan 8.210 nan 0.000 0.419 98 V N 1.035 120.945 119.914 -0.007 0.000 2.407 98 V HA -0.284 3.837 4.120 0.002 0.000 0.248 98 V C 2.509 178.630 176.094 0.045 0.000 1.055 98 V CA 1.774 64.070 62.300 -0.006 0.000 1.049 98 V CB -0.746 31.072 31.823 -0.008 0.000 0.662 98 V HN 0.382 nan 8.190 nan 0.000 0.455 99 K N -0.083 120.318 120.400 0.003 0.000 2.057 99 K HA -0.157 4.164 4.320 0.002 0.000 0.207 99 K C 2.472 178.888 176.600 -0.306 0.000 1.049 99 K CA 1.625 57.882 56.287 -0.050 0.000 0.931 99 K CB -0.216 32.232 32.500 -0.086 0.000 0.714 99 K HN 0.400 nan 8.250 nan 0.000 0.440 100 S N -0.028 115.536 115.700 -0.228 0.000 2.370 100 S HA -0.174 4.297 4.470 0.002 0.000 0.226 100 S C 1.707 176.230 174.600 -0.128 0.000 1.033 100 S CA 1.040 59.115 58.200 -0.208 0.000 1.011 100 S CB -0.426 62.709 63.200 -0.109 0.000 0.852 100 S HN 0.399 nan 8.310 nan 0.000 0.457 101 H N 0.097 119.114 119.070 -0.088 0.000 2.353 101 H HA -0.067 4.490 4.556 0.003 0.000 0.300 101 H C 2.154 177.481 175.328 -0.001 0.000 1.090 101 H CA 1.765 57.777 56.048 -0.059 0.000 1.327 101 H CB -0.338 29.334 29.762 -0.151 0.000 1.383 101 H HN 0.569 nan 8.280 nan 0.000 0.508 102 H N -0.612 118.571 119.070 0.188 0.000 2.353 102 H HA -0.110 4.446 4.556 0.000 0.000 0.300 102 H C 2.299 177.802 175.328 0.293 0.000 1.090 102 H CA 1.164 57.352 56.048 0.233 0.000 1.327 102 H CB 0.128 29.986 29.762 0.160 0.000 1.383 102 H HN 0.352 nan 8.280 nan 0.000 0.508 103 H N 0.283 119.499 119.070 0.243 0.000 2.319 103 H HA -0.146 4.411 4.556 0.001 0.000 0.297 103 H C 2.409 177.814 175.328 0.127 0.000 1.097 103 H CA 1.637 57.774 56.048 0.150 0.000 1.285 103 H CB -0.570 29.254 29.762 0.103 0.000 1.368 103 H HN 0.365 nan 8.280 nan 0.000 0.495 104 I N -0.529 120.195 120.570 0.258 0.000 2.142 104 I HA -0.271 3.900 4.170 0.002 0.000 0.240 104 I C 2.409 178.651 176.117 0.207 0.000 1.078 104 I CA 1.413 62.821 61.300 0.181 0.000 1.343 104 I CB -0.427 37.641 38.000 0.114 0.000 1.046 104 I HN 0.088 nan 8.210 nan 0.000 0.405 105 F N 1.463 121.485 119.950 0.121 0.000 2.134 105 F HA -0.255 4.274 4.527 0.003 0.000 0.299 105 F C 2.659 178.539 175.800 0.134 0.000 1.097 105 F CA 1.628 59.686 58.000 0.097 0.000 1.264 105 F CB -0.116 38.932 39.000 0.079 0.000 1.001 105 F HN 0.031 nan 8.300 nan 0.000 0.479 106 Q N -0.146 119.642 119.800 -0.020 0.000 2.083 106 Q HA -0.057 4.284 4.340 0.002 0.000 0.198 106 Q C 1.000 176.961 176.000 -0.066 0.000 0.969 106 Q CA 1.310 57.040 55.803 -0.121 0.000 0.838 106 Q CB -0.235 28.544 28.738 0.068 0.000 0.900 106 Q HN 0.311 nan 8.270 nan 0.000 0.436 110 A N 1.425 124.251 122.820 0.010 0.000 1.883 110 A HA -0.109 4.212 4.320 0.002 0.000 0.217 110 A C 1.947 179.532 177.584 0.002 0.000 1.186 110 A CA 1.977 54.021 52.037 0.011 0.000 0.624 110 A CB -0.769 18.254 19.000 0.038 0.000 0.822 110 A HN 0.324 nan 8.150 nan 0.000 0.444 111 L N -0.838 120.412 121.223 0.044 0.000 1.989 111 L HA -0.138 4.203 4.340 0.002 0.000 0.211 111 L C 2.402 179.396 176.870 0.206 0.000 1.071 111 L CA 1.424 56.313 54.840 0.082 0.000 0.749 111 L CB -1.107 40.919 42.059 -0.056 0.000 0.890 111 L HN 0.263 nan 8.230 nan 0.000 0.431 112 L N -1.147 120.208 121.223 0.220 0.000 2.042 112 L HA -0.175 4.166 4.340 0.002 0.000 0.210 112 L C 2.588 179.465 176.870 0.012 0.000 1.076 112 L CA 1.522 56.456 54.840 0.157 0.000 0.749 112 L CB -1.452 40.590 42.059 -0.028 0.000 0.893 112 L HN 0.255 nan 8.230 nan 0.000 0.432 113 S N -0.558 115.072 115.700 -0.117 0.000 2.345 113 S HA -0.138 4.333 4.470 0.002 0.000 0.219 113 S C 1.550 176.097 174.600 -0.089 0.000 1.031 113 S CA 1.102 59.214 58.200 -0.147 0.000 0.984 113 S CB -0.224 62.833 63.200 -0.238 0.000 0.874 113 S HN 0.426 nan 8.310 nan 0.000 0.451 114 D N 0.705 121.049 120.400 -0.094 0.000 2.178 114 D HA -0.048 4.593 4.640 0.002 0.000 0.201 114 D C 0.374 176.433 176.300 -0.401 0.000 0.980 114 D CA 1.055 54.916 54.000 -0.231 0.000 0.842 114 D CB -0.104 40.551 40.800 -0.242 0.000 0.948 114 D HN 0.491 nan 8.370 nan 0.000 0.472 115 H N -0.557 118.529 119.070 0.027 0.000 2.541 115 H HA 0.158 4.715 4.556 0.001 0.000 0.246 115 H C -1.734 173.652 175.328 0.097 0.000 1.341 115 H CA -1.262 54.818 56.048 0.054 0.000 1.469 115 H CB 1.626 31.395 29.762 0.013 0.000 1.472 115 H HN 0.059 nan 8.280 nan 0.000 0.503 116 P HA -0.089 nan 4.420 nan 0.000 0.228 116 P C 0.532 177.900 177.300 0.113 0.000 1.151 116 P CA 0.840 63.992 63.100 0.087 0.000 0.770 116 P CB 0.537 32.266 31.700 0.047 0.000 0.786 117 D N -1.968 118.528 120.400 0.160 0.000 2.340 117 D HA -0.001 4.640 4.640 0.002 0.000 0.217 117 D C 0.198 176.618 176.300 0.201 0.000 1.081 117 D CA -0.148 53.943 54.000 0.152 0.000 0.842 117 D CB -0.215 40.669 40.800 0.139 0.000 0.934 117 D HN 0.193 nan 8.370 nan 0.000 0.511 118 W N 2.184 123.493 121.300 0.014 0.000 2.303 118 W HA 0.234 4.895 4.660 0.002 0.000 0.318 118 W C -0.634 175.872 176.519 -0.023 0.000 1.362 118 W CA -0.566 56.759 57.345 -0.033 0.000 1.234 118 W CB 0.562 29.967 29.460 -0.090 0.000 1.248 118 W HN -0.392 nan 8.180 nan 0.000 0.546 119 V N 10.072 129.824 119.914 -0.271 0.000 2.293 119 V HA 0.230 4.351 4.120 0.002 0.000 0.275 119 V C -1.937 173.736 176.094 -0.703 0.000 1.021 119 V CA -2.089 59.947 62.300 -0.440 0.000 0.815 119 V CB 1.068 32.806 31.823 -0.141 0.000 1.025 119 V HN 0.421 nan 8.190 nan 0.000 0.448 120 P HA 0.151 nan 4.420 nan 0.000 0.267 120 P C -0.734 176.443 177.300 -0.206 0.000 1.205 120 P CA -0.139 62.474 63.100 -0.813 0.000 0.765 120 P CB 0.502 31.663 31.700 -0.897 0.000 0.828 121 L N 5.565 126.801 121.223 0.021 0.000 2.313 121 L HA 0.344 4.685 4.340 0.002 0.000 0.273 121 L C 0.018 176.940 176.870 0.086 0.000 1.028 121 L CA 0.119 54.979 54.840 0.033 0.000 0.871 121 L CB -0.011 42.080 42.059 0.054 0.000 1.242 121 L HN 0.294 nan 8.230 nan 0.000 0.434 122 I N 3.766 124.378 120.570 0.070 0.000 2.325 122 I HA 0.211 4.382 4.170 0.002 0.000 0.291 122 I C -0.539 175.632 176.117 0.090 0.000 1.019 122 I CA -0.677 60.690 61.300 0.111 0.000 1.302 122 I CB 0.965 39.054 38.000 0.147 0.000 1.401 122 I HN 0.175 nan 8.210 nan 0.000 0.485 123 L N 6.737 128.013 121.223 0.090 0.000 2.264 123 L HA 0.452 4.793 4.340 0.002 0.000 0.287 123 L C 0.838 177.751 176.870 0.071 0.000 1.039 123 L CA 0.027 54.913 54.840 0.076 0.000 0.829 123 L CB 0.532 42.634 42.059 0.071 0.000 1.211 123 L HN 0.645 nan 8.230 nan 0.000 0.427 124 G N 1.449 110.292 108.800 0.072 0.000 2.651 124 G HA2 0.520 4.481 3.960 0.002 0.000 0.260 124 G HA3 0.520 4.481 3.960 0.002 0.000 0.260 124 G C 0.147 175.076 174.900 0.048 0.000 1.216 124 G CA 0.245 45.380 45.100 0.059 0.000 0.913 124 G HN 0.995 nan 8.290 nan 0.000 0.535 125 G N -0.278 108.539 108.800 0.029 0.000 2.712 125 G HA2 0.274 4.235 3.960 0.002 0.000 0.686 125 G HA3 0.274 4.235 3.960 0.002 0.000 0.686 125 G C -0.362 174.556 174.900 0.029 0.000 1.321 125 G CA 0.280 45.390 45.100 0.016 0.000 0.813 125 G HN 1.267 nan 8.290 nan 0.000 0.599 126 D N -0.740 119.671 120.400 0.018 0.000 2.506 126 D HA 0.289 4.930 4.640 0.002 0.000 0.272 126 D C 1.285 177.616 176.300 0.052 0.000 1.214 126 D CA -0.370 53.649 54.000 0.031 0.000 1.067 126 D CB 0.391 41.200 40.800 0.014 0.000 1.117 126 D HN 0.459 nan 8.370 nan 0.000 0.578 127 N N -1.372 117.364 118.700 0.060 0.000 2.381 127 N HA -0.174 4.567 4.740 0.002 0.000 0.182 127 N C 1.479 177.034 175.510 0.076 0.000 1.025 127 N CA 0.898 53.999 53.050 0.085 0.000 0.888 127 N CB 0.044 38.587 38.487 0.093 0.000 0.965 127 N HN 0.461 nan 8.380 nan 0.000 0.438 128 S N 0.726 116.470 115.700 0.073 0.000 2.442 128 S HA -0.142 4.329 4.470 0.002 0.000 0.236 128 S C 1.934 176.674 174.600 0.235 0.000 1.007 128 S CA 0.676 58.950 58.200 0.123 0.000 0.965 128 S CB -0.760 62.542 63.200 0.170 0.000 0.773 128 S HN 0.552 nan 8.310 nan 0.000 0.504 129 I N -0.320 120.325 120.570 0.125 0.000 2.756 129 I HA 0.004 4.175 4.170 0.002 0.000 0.262 129 I C 1.829 178.012 176.117 0.109 0.000 1.225 129 I CA 1.013 62.370 61.300 0.096 0.000 1.472 129 I CB -0.604 37.412 38.000 0.028 0.000 1.094 129 I HN 0.125 nan 8.210 nan 0.000 0.454 130 S N 0.641 116.378 115.700 0.061 0.000 2.442 130 S HA -0.178 4.293 4.470 0.002 0.000 0.236 130 S C 1.694 176.205 174.600 -0.148 0.000 1.007 130 S CA 1.345 59.520 58.200 -0.042 0.000 0.965 130 S CB -0.587 62.547 63.200 -0.109 0.000 0.773 130 S HN 0.747 nan 8.310 nan 0.000 0.504 131 Y N 2.510 122.699 120.300 -0.185 0.000 2.133 131 Y HA -0.156 4.394 4.550 -0.001 0.000 0.287 131 Y C 2.463 178.291 175.900 -0.120 0.000 1.134 131 Y CA 1.722 59.695 58.100 -0.210 0.000 1.133 131 Y CB -0.651 37.671 38.460 -0.229 0.000 0.987 131 Y HN 0.159 nan 8.280 nan 0.000 0.502 132 S N -0.389 115.342 115.700 0.052 0.000 2.383 132 S HA -0.184 4.287 4.470 0.002 0.000 0.227 132 S C 1.976 176.571 174.600 -0.009 0.000 1.026 132 S CA 1.709 59.924 58.200 0.025 0.000 0.981 132 S CB -0.802 62.573 63.200 0.292 0.000 0.818 132 S HN 0.787 nan 8.310 nan 0.000 0.472 133 T N 1.487 116.007 114.554 -0.056 0.000 2.701 133 T HA 0.064 4.415 4.350 0.002 0.000 0.263 133 T C 1.792 176.293 174.700 -0.331 0.000 1.040 133 T CA 0.932 62.961 62.100 -0.119 0.000 1.147 133 T CB -0.760 68.064 68.868 -0.073 0.000 0.865 133 T HN 0.307 nan 8.240 nan 0.000 0.426 134 I N 1.723 121.997 120.570 -0.493 0.000 2.208 134 I HA -0.182 3.989 4.170 0.002 0.000 0.245 134 I C 2.898 178.807 176.117 -0.348 0.000 1.097 134 I CA 1.698 62.654 61.300 -0.574 0.000 1.363 134 I CB -0.419 37.300 38.000 -0.469 0.000 1.051 134 I HN 0.278 nan 8.210 nan 0.000 0.413 135 K N 1.305 121.494 120.400 -0.351 0.000 2.103 135 K HA -0.226 4.095 4.320 0.002 0.000 0.207 135 K C 2.145 178.770 176.600 0.043 0.000 1.048 135 K CA 1.609 57.724 56.287 -0.287 0.000 0.930 135 K CB -0.100 32.016 32.500 -0.641 0.000 0.716 135 K HN 0.329 nan 8.250 nan 0.000 0.444 136 A N 1.309 124.233 122.820 0.173 0.000 1.873 136 A HA -0.108 4.213 4.320 0.002 0.000 0.215 136 A C 2.007 179.598 177.584 0.011 0.000 1.186 136 A CA 1.150 53.327 52.037 0.234 0.000 0.616 136 A CB -0.421 18.634 19.000 0.091 0.000 0.823 136 A HN 0.258 nan 8.150 nan 0.000 0.442 137 I N 0.268 120.753 120.570 -0.142 0.000 2.099 137 I HA -0.287 3.884 4.170 0.002 0.000 0.239 137 I C 2.999 179.015 176.117 -0.168 0.000 1.066 137 I CA 1.673 62.841 61.300 -0.219 0.000 1.324 137 I CB -1.680 36.126 38.000 -0.323 0.000 1.037 137 I HN 0.367 nan 8.210 nan 0.000 0.401 138 A N 0.002 122.749 122.820 -0.123 0.000 1.940 138 A HA -0.230 4.091 4.320 0.002 0.000 0.219 138 A C 2.075 179.653 177.584 -0.009 0.000 1.176 138 A CA 1.580 53.582 52.037 -0.059 0.000 0.631 138 A CB -0.671 18.299 19.000 -0.050 0.000 0.814 138 A HN 0.624 nan 8.150 nan 0.000 0.446 139 Q N -1.336 118.494 119.800 0.049 0.000 2.280 139 Q HA 0.099 4.440 4.340 0.002 0.000 0.201 139 Q C 0.725 176.802 176.000 0.128 0.000 0.890 139 Q CA 0.805 56.681 55.803 0.121 0.000 0.947 139 Q CB 0.383 29.249 28.738 0.214 0.000 1.081 139 Q HN 0.633 nan 8.270 nan 0.000 0.502 140 T N -1.005 113.551 114.554 0.003 0.000 2.964 140 T HA 0.124 4.475 4.350 0.002 0.000 0.250 140 T C 1.399 176.006 174.700 -0.155 0.000 0.982 140 T CA -0.078 61.963 62.100 -0.099 0.000 0.959 140 T CB 0.457 69.191 68.868 -0.223 0.000 1.141 140 T HN -0.049 nan 8.240 nan 0.000 0.494 141 K N 0.705 120.961 120.400 -0.240 0.000 2.286 141 K HA 0.536 4.857 4.320 0.002 0.000 0.203 141 K C 1.227 177.711 176.600 -0.194 0.000 1.078 141 K CA 0.867 56.860 56.287 -0.490 0.000 0.957 141 K CB 0.470 32.344 32.500 -1.044 0.000 1.018 141 K HN 0.424 nan 8.250 nan 0.000 0.484 142 G N 0.115 108.888 108.800 -0.044 0.000 2.302 142 G HA2 -0.125 3.836 3.960 0.002 0.000 0.276 142 G HA3 -0.125 3.836 3.960 0.002 0.000 0.276 142 G C -1.221 173.786 174.900 0.177 0.000 1.316 142 G CA -0.753 44.444 45.100 0.162 0.000 0.988 142 G HN -0.101 nan 8.290 nan 0.000 0.479 143 T N 1.926 116.584 114.554 0.173 0.000 2.778 143 T HA 0.451 4.802 4.350 0.002 0.000 0.282 143 T C 0.236 175.021 174.700 0.141 0.000 0.983 143 T CA 1.173 63.343 62.100 0.117 0.000 1.193 143 T CB 0.019 68.913 68.868 0.044 0.000 0.938 143 T HN 0.695 nan 8.240 nan 0.000 0.523 144 T N 3.257 117.885 114.554 0.123 0.000 2.829 144 T HA 0.638 4.989 4.350 0.002 0.000 0.280 144 T C 0.152 174.923 174.700 0.118 0.000 0.999 144 T CA -0.713 61.472 62.100 0.142 0.000 0.983 144 T CB 1.547 70.477 68.868 0.104 0.000 0.968 144 T HN 0.677 nan 8.240 nan 0.000 0.446 145 A N 2.537 125.420 122.820 0.106 0.000 2.304 145 A HA 0.744 5.065 4.320 0.002 0.000 0.301 145 A C -0.398 177.294 177.584 0.179 0.000 1.132 145 A CA -0.576 51.534 52.037 0.122 0.000 0.819 145 A CB 0.575 19.607 19.000 0.054 0.000 1.094 145 A HN 0.678 nan 8.150 nan 0.000 0.492 146 V N 3.321 123.351 119.914 0.194 0.000 2.409 146 V HA 0.321 4.442 4.120 0.002 0.000 0.291 146 V C -0.347 175.822 176.094 0.126 0.000 1.020 146 V CA -0.129 62.316 62.300 0.242 0.000 0.848 146 V CB 1.307 33.337 31.823 0.344 0.000 0.990 146 V HN 0.721 nan 8.190 nan 0.000 0.430 147 I N 4.692 125.314 120.570 0.087 0.000 2.291 147 I HA 0.347 4.518 4.170 0.002 0.000 0.290 147 I C 0.223 176.303 176.117 -0.061 0.000 1.050 147 I CA 0.031 61.297 61.300 -0.058 0.000 1.245 147 I CB 1.084 39.028 38.000 -0.093 0.000 1.405 147 I HN 0.662 nan 8.210 nan 0.000 0.478 148 Q N 7.294 127.010 119.800 -0.140 0.000 2.398 148 Q HA 0.355 4.696 4.340 0.002 0.000 0.251 148 Q C -1.390 174.506 176.000 -0.173 0.000 0.999 148 Q CA -0.685 55.074 55.803 -0.073 0.000 0.874 148 Q CB 0.780 29.385 28.738 -0.222 0.000 1.215 148 Q HN 0.443 nan 8.270 nan 0.000 0.470 149 F N 3.351 123.312 119.950 0.018 0.000 2.444 149 F HA 0.324 4.852 4.527 0.003 0.000 0.360 149 F C 0.376 176.185 175.800 0.014 0.000 1.106 149 F CA 0.201 58.202 58.000 0.001 0.000 1.170 149 F CB 0.865 39.866 39.000 0.001 0.000 1.113 149 F HN 0.470 nan 8.300 nan 0.000 0.521 150 D N 1.430 121.898 120.400 0.113 0.000 2.745 150 D HA 0.288 4.929 4.640 0.002 0.000 0.221 150 D C 0.107 176.381 176.300 -0.043 0.000 1.237 150 D CA -0.365 53.679 54.000 0.073 0.000 0.781 150 D CB 1.976 42.819 40.800 0.071 0.000 1.575 150 D HN 0.452 nan 8.370 nan 0.000 0.482 151 A N 2.267 125.019 122.820 -0.114 0.000 2.066 151 A HA 0.026 4.347 4.320 0.002 0.000 0.218 151 A C 0.266 177.518 177.584 -0.553 0.000 1.157 151 A CA 1.206 53.015 52.037 -0.381 0.000 0.670 151 A CB -0.277 18.390 19.000 -0.554 0.000 0.804 151 A HN 0.566 nan 8.150 nan 0.000 0.453 152 H N -3.011 116.012 119.070 -0.080 0.000 2.679 152 H HA 0.509 5.065 4.556 0.001 0.000 0.367 152 H C 0.543 175.800 175.328 -0.118 0.000 1.162 152 H CA -0.816 55.173 56.048 -0.099 0.000 1.181 152 H CB 0.777 30.546 29.762 0.011 0.000 1.693 152 H HN 0.154 nan 8.280 nan 0.000 0.538 153 H N 0.993 120.147 119.070 0.140 0.000 2.389 153 H HA -0.088 4.470 4.556 0.002 0.000 0.299 153 H C 0.083 175.435 175.328 0.040 0.000 1.081 153 H CA 1.459 57.536 56.048 0.049 0.000 1.345 153 H CB 0.092 29.899 29.762 0.076 0.000 1.393 153 H HN 0.746 nan 8.280 nan 0.000 0.520 154 D N -0.642 119.872 120.400 0.190 0.000 2.723 154 D HA -0.126 4.515 4.640 0.002 0.000 0.236 154 D C 0.343 176.686 176.300 0.071 0.000 1.138 154 D CA 0.844 54.931 54.000 0.145 0.000 0.676 154 D CB -1.589 39.409 40.800 0.330 0.000 1.069 154 D HN 0.384 nan 8.370 nan 0.000 0.430 155 V N -2.203 117.626 119.914 -0.142 0.000 2.887 155 V HA 0.302 4.423 4.120 0.002 0.000 0.370 155 V C 0.946 176.553 176.094 -0.812 0.000 1.322 155 V CA -0.672 61.410 62.300 -0.362 0.000 1.267 155 V CB 0.162 31.813 31.823 -0.287 0.000 1.344 155 V HN 0.050 nan 8.190 nan 0.000 0.573 156 R N 2.712 122.765 120.500 -0.744 0.000 2.679 156 R HA 0.159 4.500 4.340 0.002 0.000 0.268 156 R C 0.596 176.608 176.300 -0.481 0.000 1.044 156 R CA 0.507 56.100 56.100 -0.846 0.000 1.105 156 R CB 0.448 30.535 30.300 -0.355 0.000 0.989 156 R HN 0.891 nan 8.270 nan 0.000 0.447 157 N N -0.419 118.132 118.700 -0.249 0.000 2.441 157 N HA -0.081 4.660 4.740 0.002 0.000 0.251 157 N C 0.419 175.858 175.510 -0.118 0.000 1.242 157 N CA 0.057 53.032 53.050 -0.124 0.000 0.898 157 N CB 0.906 39.404 38.487 0.018 0.000 1.100 157 N HN 0.416 nan 8.380 nan 0.000 0.443 158 T N -0.286 114.194 114.554 -0.123 0.000 3.057 158 T HA 0.063 4.414 4.350 0.002 0.000 0.254 158 T C 0.551 175.195 174.700 -0.094 0.000 1.094 158 T CA 0.536 62.558 62.100 -0.131 0.000 1.088 158 T CB -0.143 68.626 68.868 -0.165 0.000 0.934 158 T HN 0.626 nan 8.240 nan 0.000 0.497 159 E N 0.979 121.141 120.200 -0.064 0.000 2.250 159 E HA 0.040 4.391 4.350 0.002 0.000 0.192 159 E C 1.646 178.226 176.600 -0.035 0.000 0.986 159 E CA 0.706 57.077 56.400 -0.048 0.000 0.849 159 E CB -0.049 29.631 29.700 -0.033 0.000 0.797 159 E HN 0.422 nan 8.360 nan 0.000 0.482 160 D N -0.022 120.363 120.400 -0.025 0.000 2.103 160 D HA -0.044 4.597 4.640 0.002 0.000 0.199 160 D C 1.867 178.156 176.300 -0.018 0.000 0.978 160 D CA 1.606 55.599 54.000 -0.013 0.000 0.829 160 D CB -0.380 40.423 40.800 0.005 0.000 0.981 160 D HN 0.316 nan 8.370 nan 0.000 0.464 161 G N -1.550 107.233 108.800 -0.029 0.000 2.781 161 G HA2 0.471 4.432 3.960 0.002 0.000 0.208 161 G HA3 0.471 4.432 3.960 0.002 0.000 0.208 161 G C 0.821 175.692 174.900 -0.048 0.000 1.099 161 G CA 0.455 45.536 45.100 -0.031 0.000 0.776 161 G HN 0.630 nan 8.290 nan 0.000 0.532 162 G N 0.064 108.822 108.800 -0.070 0.000 2.472 162 G HA2 -0.069 3.892 3.960 0.002 0.000 0.205 162 G HA3 -0.069 3.892 3.960 0.002 0.000 0.205 162 G C -2.798 172.019 174.900 -0.138 0.000 1.270 162 G CA -0.406 44.636 45.100 -0.097 0.000 0.974 162 G HN 0.079 nan 8.290 nan 0.000 0.542 163 P HA 0.229 nan 4.420 nan 0.000 0.235 163 P C 0.875 178.095 177.300 -0.133 0.000 1.720 163 P CA 0.859 63.810 63.100 -0.249 0.000 1.003 163 P CB -0.670 30.797 31.700 -0.388 0.000 1.968 164 T N -2.665 111.826 114.554 -0.105 0.000 2.754 164 T HA 0.095 4.446 4.350 0.002 0.000 0.286 164 T C 1.510 176.184 174.700 -0.045 0.000 0.997 164 T CA -0.464 61.602 62.100 -0.055 0.000 0.982 164 T CB 0.461 69.301 68.868 -0.047 0.000 1.027 164 T HN -0.066 nan 8.240 nan 0.000 0.529 165 N N 1.053 119.740 118.700 -0.021 0.000 2.069 165 N HA -0.091 4.650 4.740 0.002 0.000 0.196 165 N C 1.845 177.343 175.510 -0.021 0.000 1.024 165 N CA 2.044 55.088 53.050 -0.011 0.000 0.869 165 N CB -0.898 37.579 38.487 -0.017 0.000 1.035 165 N HN 0.883 nan 8.380 nan 0.000 0.434 166 G N -2.093 106.678 108.800 -0.048 0.000 3.233 166 G HA2 -0.006 3.955 3.960 0.002 0.000 0.227 166 G HA3 -0.006 3.955 3.960 0.002 0.000 0.227 166 G C 1.031 175.874 174.900 -0.095 0.000 1.175 166 G CA 0.799 45.864 45.100 -0.058 0.000 0.781 166 G HN 0.495 nan 8.290 nan 0.000 0.542 167 T N -2.290 112.198 114.554 -0.111 0.000 3.040 167 T HA 0.193 4.544 4.350 0.002 0.000 0.250 167 T C -0.276 174.332 174.700 -0.153 0.000 1.058 167 T CA -0.122 61.877 62.100 -0.168 0.000 0.988 167 T CB 0.241 68.986 68.868 -0.205 0.000 0.993 167 T HN 0.061 nan 8.240 nan 0.000 0.519 168 P HA -0.025 nan 4.420 nan 0.000 0.215 168 P C 0.887 178.043 177.300 -0.239 0.000 1.153 168 P CA 1.059 64.037 63.100 -0.204 0.000 0.853 168 P CB -0.256 31.253 31.700 -0.318 0.000 0.788 169 F N -0.925 119.024 119.950 -0.002 0.000 2.456 169 F HA 0.078 4.605 4.527 -0.000 0.000 0.298 169 F C 2.716 178.500 175.800 -0.028 0.000 1.104 169 F CA 0.621 58.629 58.000 0.013 0.000 1.435 169 F CB -0.435 38.587 39.000 0.036 0.000 1.078 169 F HN -0.236 nan 8.300 nan 0.000 0.546 170 R N 0.581 121.084 120.500 0.004 0.000 2.075 170 R HA -0.104 4.237 4.340 0.002 0.000 0.232 170 R C 2.355 178.618 176.300 -0.063 0.000 1.126 170 R CA 1.243 57.260 56.100 -0.138 0.000 0.963 170 R CB -0.094 29.971 30.300 -0.390 0.000 0.858 170 R HN 0.148 nan 8.270 nan 0.000 0.435 171 R N 0.116 120.561 120.500 -0.091 0.000 2.073 171 R HA -0.118 4.223 4.340 0.002 0.000 0.234 171 R C 2.376 178.734 176.300 0.096 0.000 1.134 171 R CA 1.605 57.659 56.100 -0.077 0.000 0.952 171 R CB -0.359 29.757 30.300 -0.305 0.000 0.850 171 R HN 0.234 nan 8.270 nan 0.000 0.433 172 L N 0.200 121.498 121.223 0.125 0.000 1.994 172 L HA -0.237 4.104 4.340 0.002 0.000 0.208 172 L C 2.260 179.187 176.870 0.094 0.000 1.071 172 L CA 0.936 55.834 54.840 0.096 0.000 0.745 172 L CB -0.492 41.586 42.059 0.031 0.000 0.892 172 L HN 0.156 nan 8.230 nan 0.000 0.431 173 L N -0.269 121.015 121.223 0.102 0.000 1.989 173 L HA -0.252 4.089 4.340 0.002 0.000 0.211 173 L C 2.336 179.275 176.870 0.115 0.000 1.071 173 L CA 1.798 56.682 54.840 0.074 0.000 0.749 173 L CB -1.326 40.668 42.059 -0.108 0.000 0.890 173 L HN 0.274 nan 8.230 nan 0.000 0.431 174 D N -0.230 120.236 120.400 0.110 0.000 2.123 174 D HA -0.184 4.457 4.640 0.002 0.000 0.196 174 D C 1.976 178.337 176.300 0.100 0.000 0.992 174 D CA 1.133 55.216 54.000 0.139 0.000 0.833 174 D CB 0.046 40.902 40.800 0.093 0.000 0.954 174 D HN 0.474 nan 8.370 nan 0.000 0.455 175 E N 0.196 120.443 120.200 0.078 0.000 2.489 175 E HA 0.011 4.362 4.350 0.002 0.000 0.193 175 E C -0.182 176.448 176.600 0.050 0.000 1.057 175 E CA 0.006 56.441 56.400 0.058 0.000 0.866 175 E CB 0.187 29.928 29.700 0.069 0.000 0.916 175 E HN 0.299 nan 8.360 nan 0.000 0.500 176 E N -0.709 119.531 120.200 0.067 0.000 2.694 176 E HA -0.257 4.094 4.350 0.002 0.000 0.272 176 E C 0.754 177.380 176.600 0.042 0.000 1.040 176 E CA 0.255 56.690 56.400 0.060 0.000 0.809 176 E CB -1.928 27.802 29.700 0.048 0.000 1.389 176 E HN 0.405 nan 8.360 nan 0.000 0.413 177 I N 0.318 120.904 120.570 0.026 0.000 2.286 177 I HA -0.072 4.099 4.170 0.002 0.000 0.245 177 I C 1.637 177.770 176.117 0.027 0.000 1.104 177 I CA 1.264 62.558 61.300 -0.010 0.000 1.397 177 I CB -0.059 37.886 38.000 -0.093 0.000 1.072 177 I HN 0.245 nan 8.210 nan 0.000 0.417 178 I N -2.811 117.796 120.570 0.062 0.000 3.108 178 I HA 0.514 4.685 4.170 0.002 0.000 0.312 178 I C -0.722 175.458 176.117 0.105 0.000 1.095 178 I CA -0.857 60.513 61.300 0.116 0.000 1.000 178 I CB 1.933 40.020 38.000 0.144 0.000 1.229 178 I HN -0.160 nan 8.210 nan 0.000 0.454 179 E N 1.226 121.480 120.200 0.090 0.000 2.214 179 E HA 0.334 4.685 4.350 0.002 0.000 0.274 179 E C 0.786 177.330 176.600 -0.093 0.000 0.977 179 E CA -0.300 56.046 56.400 -0.089 0.000 0.827 179 E CB 1.984 31.440 29.700 -0.406 0.000 1.130 179 E HN 0.884 nan 8.360 nan 0.000 0.394 180 G N 1.907 110.683 108.800 -0.040 0.000 2.469 180 G HA2 -0.318 3.643 3.960 0.002 0.000 0.219 180 G HA3 -0.318 3.643 3.960 0.002 0.000 0.219 180 G C 1.211 176.083 174.900 -0.048 0.000 1.150 180 G CA 0.751 45.853 45.100 0.003 0.000 0.763 180 G HN 0.560 nan 8.290 nan 0.000 0.561 181 Q N 0.252 119.961 119.800 -0.151 0.000 2.482 181 Q HA -0.026 4.315 4.340 0.002 0.000 0.209 181 Q C 0.977 176.993 176.000 0.026 0.000 0.961 181 Q CA 0.929 56.679 55.803 -0.088 0.000 0.945 181 Q CB -0.536 28.143 28.738 -0.099 0.000 1.012 181 Q HN 0.776 nan 8.270 nan 0.000 0.515 182 H N -0.142 118.954 119.070 0.044 0.000 2.529 182 H HA 0.375 4.932 4.556 0.001 0.000 0.277 182 H C -0.086 175.274 175.328 0.054 0.000 1.004 182 H CA -0.463 55.613 56.048 0.047 0.000 1.167 182 H CB 0.848 30.644 29.762 0.056 0.000 1.445 182 H HN 0.060 nan 8.280 nan 0.000 0.554 183 L N 2.204 123.506 121.223 0.131 0.000 2.287 183 L HA 0.401 4.742 4.340 0.002 0.000 0.287 183 L C -1.017 175.872 176.870 0.031 0.000 1.022 183 L CA -0.690 54.194 54.840 0.073 0.000 0.814 183 L CB 1.173 43.253 42.059 0.035 0.000 1.217 183 L HN 0.214 nan 8.230 nan 0.000 0.420 184 I N 4.948 125.518 120.570 0.001 0.000 2.354 184 I HA 0.246 4.417 4.170 0.002 0.000 0.286 184 I C -0.303 175.756 176.117 -0.098 0.000 1.007 184 I CA -0.395 60.895 61.300 -0.017 0.000 1.167 184 I CB 1.526 39.492 38.000 -0.056 0.000 1.320 184 I HN 0.513 nan 8.210 nan 0.000 0.458 185 Q N 7.170 126.942 119.800 -0.047 0.000 2.303 185 Q HA 0.568 4.909 4.340 0.002 0.000 0.257 185 Q C -1.087 174.865 176.000 -0.079 0.000 0.941 185 Q CA -0.461 55.279 55.803 -0.106 0.000 0.931 185 Q CB 2.138 30.836 28.738 -0.067 0.000 1.215 185 Q HN 0.566 nan 8.270 nan 0.000 0.437 186 L N 1.155 122.255 121.223 -0.204 0.000 2.325 186 L HA 0.566 4.907 4.340 0.002 0.000 0.281 186 L C 0.801 177.623 176.870 -0.081 0.000 1.004 186 L CA -0.388 54.339 54.840 -0.188 0.000 0.823 186 L CB 1.589 43.368 42.059 -0.466 0.000 1.236 186 L HN 0.980 nan 8.230 nan 0.000 0.415 187 G N 2.931 111.709 108.800 -0.036 0.000 2.148 187 G HA2 -0.188 3.773 3.960 0.002 0.000 0.203 187 G HA3 -0.188 3.773 3.960 0.002 0.000 0.203 187 G C 0.124 174.965 174.900 -0.099 0.000 0.993 187 G CA -0.810 44.267 45.100 -0.039 0.000 0.661 187 G HN 0.381 nan 8.290 nan 0.000 0.518 188 I N 1.231 121.728 120.570 -0.123 0.000 2.742 188 I HA 0.122 4.293 4.170 0.002 0.000 0.287 188 I C 1.091 177.098 176.117 -0.184 0.000 1.186 188 I CA 0.547 61.719 61.300 -0.213 0.000 1.417 188 I CB 0.345 38.192 38.000 -0.256 0.000 1.377 188 I HN 0.275 nan 8.210 nan 0.000 0.556 189 R N 4.682 125.050 120.500 -0.219 0.000 2.460 189 R HA 0.237 4.578 4.340 0.002 0.000 0.303 189 R C -0.187 176.029 176.300 -0.140 0.000 0.968 189 R CA -0.831 55.172 56.100 -0.162 0.000 0.889 189 R CB 1.245 31.444 30.300 -0.167 0.000 1.123 189 R HN 0.559 nan 8.270 nan 0.000 0.455 190 E N 3.274 123.397 120.200 -0.128 0.000 2.558 190 E HA -0.140 4.211 4.350 0.002 0.000 0.255 190 E C -0.690 175.849 176.600 -0.101 0.000 0.968 190 E CA 0.937 57.208 56.400 -0.215 0.000 0.939 190 E CB -0.132 29.432 29.700 -0.228 0.000 0.921 190 E HN 0.635 nan 8.360 nan 0.000 0.477 191 F N 1.836 121.778 119.950 -0.013 0.000 2.746 191 F HA -0.306 4.222 4.527 0.002 0.000 0.315 191 F C 1.155 176.962 175.800 0.011 0.000 0.666 191 F CA 0.847 58.849 58.000 0.003 0.000 1.381 191 F CB -1.612 37.391 39.000 0.004 0.000 1.739 191 F HN 0.436 nan 8.300 nan 0.000 0.322 192 S N -0.551 115.206 115.700 0.095 0.000 2.540 192 S HA 0.193 4.664 4.470 0.002 0.000 0.218 192 S C 0.471 175.164 174.600 0.155 0.000 0.977 192 S CA -0.045 58.201 58.200 0.076 0.000 0.918 192 S CB 0.163 63.247 63.200 -0.193 0.000 0.806 192 S HN 0.328 nan 8.310 nan 0.000 0.496 193 N N 0.386 119.161 118.700 0.126 0.000 2.571 193 N HA 0.398 5.139 4.740 0.002 0.000 0.273 193 N C -1.350 174.257 175.510 0.161 0.000 1.340 193 N CA -0.375 52.787 53.050 0.187 0.000 0.789 193 N CB 2.022 40.615 38.487 0.176 0.000 1.514 193 N HN -0.080 nan 8.380 nan 0.000 0.499 194 S N 0.364 116.170 115.700 0.177 0.000 2.608 194 S HA 0.175 4.646 4.470 0.002 0.000 0.291 194 S C 1.300 175.908 174.600 0.013 0.000 1.146 194 S CA -0.560 57.653 58.200 0.021 0.000 1.043 194 S CB 2.395 65.473 63.200 -0.204 0.000 1.037 194 S HN 0.610 nan 8.310 nan 0.000 0.520 195 Q N 1.869 121.651 119.800 -0.031 0.000 2.096 195 Q HA -0.178 4.163 4.340 0.002 0.000 0.204 195 Q C 2.069 178.054 176.000 -0.025 0.000 0.982 195 Q CA 1.794 57.586 55.803 -0.018 0.000 0.850 195 Q CB -0.385 28.338 28.738 -0.025 0.000 0.901 195 Q HN 0.883 nan 8.270 nan 0.000 0.422 196 A N -0.159 122.599 122.820 -0.102 0.000 1.877 196 A HA -0.193 4.128 4.320 0.002 0.000 0.216 196 A C 1.735 179.371 177.584 0.087 0.000 1.186 196 A CA 1.461 53.453 52.037 -0.074 0.000 0.620 196 A CB -0.925 17.945 19.000 -0.218 0.000 0.822 196 A HN 0.548 nan 8.150 nan 0.000 0.443 197 Y N -0.207 120.118 120.300 0.042 0.000 2.314 197 Y HA -0.077 4.474 4.550 0.001 0.000 0.293 197 Y C 2.362 178.215 175.900 -0.079 0.000 1.129 197 Y CA 0.684 58.801 58.100 0.029 0.000 1.201 197 Y CB -0.802 37.697 38.460 0.065 0.000 0.999 197 Y HN 0.571 nan 8.280 nan 0.000 0.541 198 E N 0.198 120.426 120.200 0.046 0.000 2.077 198 E HA -0.193 4.158 4.350 0.002 0.000 0.193 198 E C 2.342 178.885 176.600 -0.095 0.000 0.989 198 E CA 1.088 57.374 56.400 -0.190 0.000 0.800 198 E CB -0.079 29.636 29.700 0.025 0.000 0.746 198 E HN 0.342 nan 8.360 nan 0.000 0.452 199 A N 0.445 123.272 122.820 0.013 0.000 1.902 199 A HA -0.217 4.104 4.320 0.002 0.000 0.217 199 A C 2.054 179.674 177.584 0.061 0.000 1.181 199 A CA 1.536 53.589 52.037 0.027 0.000 0.623 199 A CB -0.975 18.050 19.000 0.042 0.000 0.818 199 A HN 0.621 nan 8.150 nan 0.000 0.443 200 Y N 0.395 120.704 120.300 0.016 0.000 2.293 200 Y HA -0.022 4.528 4.550 0.001 0.000 0.291 200 Y C 2.464 178.383 175.900 0.032 0.000 1.137 200 Y CA 1.228 59.362 58.100 0.057 0.000 1.202 200 Y CB -0.241 38.268 38.460 0.081 0.000 0.990 200 Y HN 0.299 nan 8.280 nan 0.000 0.537 201 A N 0.216 123.066 122.820 0.050 0.000 2.014 201 A HA -0.074 4.247 4.320 0.002 0.000 0.218 201 A C 2.143 179.677 177.584 -0.083 0.000 1.163 201 A CA 1.318 53.322 52.037 -0.055 0.000 0.652 201 A CB -0.349 18.541 19.000 -0.183 0.000 0.808 201 A HN 0.488 nan 8.150 nan 0.000 0.449 202 K N -0.406 119.942 120.400 -0.086 0.000 2.076 202 K HA -0.077 4.244 4.320 0.002 0.000 0.204 202 K C 2.065 178.615 176.600 -0.084 0.000 1.051 202 K CA 1.330 57.572 56.287 -0.074 0.000 0.949 202 K CB -0.113 32.350 32.500 -0.063 0.000 0.726 202 K HN 0.267 nan 8.250 nan 0.000 0.443 203 K N 0.692 121.031 120.400 -0.102 0.000 2.074 203 K HA -0.183 4.138 4.320 0.002 0.000 0.209 203 K C 1.519 177.990 176.600 -0.215 0.000 1.048 203 K CA 1.601 57.798 56.287 -0.149 0.000 0.926 203 K CB -0.143 32.259 32.500 -0.163 0.000 0.713 203 K HN 0.200 nan 8.250 nan 0.000 0.444 204 H N 0.291 119.194 119.070 -0.280 0.000 2.547 204 H HA 0.199 4.757 4.556 0.002 0.000 0.266 204 H C -0.412 174.820 175.328 -0.160 0.000 0.988 204 H CA 0.467 56.366 56.048 -0.248 0.000 1.147 204 H CB 0.076 29.638 29.762 -0.333 0.000 1.365 204 H HN 0.257 nan 8.280 nan 0.000 0.589 205 N N -0.053 118.613 118.700 -0.056 0.000 2.758 205 N HA -0.169 4.572 4.740 0.002 0.000 0.248 205 N C -0.809 174.683 175.510 -0.031 0.000 1.076 205 N CA 0.458 53.476 53.050 -0.054 0.000 0.696 205 N CB -1.573 36.871 38.487 -0.071 0.000 0.979 205 N HN 0.073 nan 8.380 nan 0.000 0.550 206 V N 1.260 121.163 119.914 -0.019 0.000 2.686 206 V HA 0.069 4.190 4.120 0.002 0.000 0.295 206 V C 0.956 177.044 176.094 -0.011 0.000 1.055 206 V CA -0.430 61.866 62.300 -0.007 0.000 1.050 206 V CB 1.080 32.901 31.823 -0.004 0.000 0.984 206 V HN 0.211 nan 8.190 nan 0.000 0.482 207 N N 5.203 123.911 118.700 0.014 0.000 2.415 207 N HA 0.324 5.065 4.740 0.002 0.000 0.250 207 N C -0.601 174.922 175.510 0.022 0.000 1.127 207 N CA 0.040 53.104 53.050 0.023 0.000 0.945 207 N CB 0.910 39.472 38.487 0.126 0.000 1.196 207 N HN 0.500 nan 8.380 nan 0.000 0.499 208 I N 2.802 123.304 120.570 -0.113 0.000 2.321 208 I HA 0.162 4.333 4.170 0.002 0.000 0.291 208 I C 0.236 176.163 176.117 -0.318 0.000 0.998 208 I CA -0.506 60.744 61.300 -0.083 0.000 1.227 208 I CB 0.850 38.855 38.000 0.009 0.000 1.368 208 I HN 0.239 nan 8.210 nan 0.000 0.466 209 H N 4.931 123.975 119.070 -0.044 0.000 2.792 209 H HA 0.233 4.790 4.556 0.001 0.000 0.298 209 H C 0.154 175.443 175.328 -0.065 0.000 1.042 209 H CA -0.502 55.514 56.048 -0.053 0.000 1.300 209 H CB 1.358 31.081 29.762 -0.064 0.000 1.431 209 H HN 0.639 nan 8.280 nan 0.000 0.496 215 R N 1.937 122.434 120.500 -0.005 0.000 2.115 215 R HA -0.070 4.271 4.340 0.002 0.000 0.226 215 R C 1.767 178.069 176.300 0.004 0.000 1.100 215 R CA 1.907 58.007 56.100 -0.001 0.000 0.980 215 R CB -0.153 30.145 30.300 -0.003 0.000 0.875 215 R HN 0.616 nan 8.270 nan 0.000 0.445 216 E N -0.014 120.188 120.200 0.003 0.000 2.122 216 E HA -0.125 4.226 4.350 0.002 0.000 0.190 216 E C 1.731 178.333 176.600 0.004 0.000 0.977 216 E CA 0.807 57.209 56.400 0.004 0.000 0.820 216 E CB -0.043 29.659 29.700 0.002 0.000 0.770 216 E HN 0.003 nan 8.360 nan 0.000 0.462 217 K N 0.971 121.374 120.400 0.005 0.000 2.284 217 K HA 0.154 4.475 4.320 0.002 0.000 0.198 217 K C 0.215 176.811 176.600 -0.006 0.000 1.048 217 K CA 0.947 57.236 56.287 0.003 0.000 0.987 217 K CB 0.768 33.276 32.500 0.014 0.000 0.800 217 K HN 0.265 nan 8.250 nan 0.000 0.486 218 G N 0.537 109.334 108.800 -0.006 0.000 2.895 218 G HA2 -0.200 3.761 3.960 0.002 0.000 0.686 218 G HA3 -0.200 3.761 3.960 0.002 0.000 0.686 218 G C -0.049 174.836 174.900 -0.024 0.000 1.108 218 G CA -0.233 44.858 45.100 -0.014 0.000 0.761 218 G HN 0.181 nan 8.290 nan 0.000 0.611 219 L N 2.721 123.932 121.223 -0.020 0.000 1.989 219 L HA 0.000 4.341 4.340 0.002 0.000 0.211 219 L C 2.902 179.742 176.870 -0.051 0.000 1.071 219 L CA 2.282 57.112 54.840 -0.016 0.000 0.749 219 L CB -0.564 41.507 42.059 0.021 0.000 0.890 219 L HN 0.727 nan 8.230 nan 0.000 0.431 220 I N 0.007 120.527 120.570 -0.084 0.000 2.179 220 I HA -0.169 4.002 4.170 0.002 0.000 0.242 220 I C -0.030 175.967 176.117 -0.199 0.000 1.088 220 I CA 1.411 62.598 61.300 -0.188 0.000 1.357 220 I CB -2.661 35.187 38.000 -0.253 0.000 1.051 220 I HN 0.252 nan 8.210 nan 0.000 0.409 221 P HA -0.097 nan 4.420 nan 0.000 0.216 221 P C 1.800 179.056 177.300 -0.073 0.000 1.150 221 P CA 1.549 64.593 63.100 -0.093 0.000 0.837 221 P CB -0.152 31.514 31.700 -0.057 0.000 0.786 222 T N -0.439 114.071 114.554 -0.072 0.000 2.720 222 T HA -0.130 4.221 4.350 0.002 0.000 0.268 222 T C 1.727 176.333 174.700 -0.157 0.000 1.037 222 T CA 1.150 63.196 62.100 -0.089 0.000 1.144 222 T CB -0.839 67.973 68.868 -0.094 0.000 0.864 222 T HN 0.095 nan 8.240 nan 0.000 0.444 223 I N 0.355 120.845 120.570 -0.134 0.000 2.353 223 I HA -0.121 4.050 4.170 0.002 0.000 0.248 223 I C 2.469 178.585 176.117 -0.002 0.000 1.119 223 I CA 1.197 62.444 61.300 -0.087 0.000 1.417 223 I CB -0.247 37.758 38.000 0.009 0.000 1.078 223 I HN 0.181 nan 8.210 nan 0.000 0.421 224 K N 0.611 121.003 120.400 -0.013 0.000 2.097 224 K HA -0.227 4.094 4.320 0.002 0.000 0.206 224 K C 2.020 178.636 176.600 0.028 0.000 1.049 224 K CA 1.330 57.643 56.287 0.044 0.000 0.933 224 K CB -0.103 32.393 32.500 -0.008 0.000 0.717 224 K HN 0.261 nan 8.250 nan 0.000 0.442 225 E N 0.298 120.498 120.200 -0.002 0.000 2.150 225 E HA -0.174 4.177 4.350 0.002 0.000 0.193 225 E C 1.591 178.206 176.600 0.025 0.000 0.985 225 E CA 0.916 57.324 56.400 0.015 0.000 0.814 225 E CB 0.189 29.901 29.700 0.021 0.000 0.752 225 E HN 0.138 nan 8.360 nan 0.000 0.466 226 I N -0.430 120.140 120.570 -0.001 0.000 3.616 226 I HA 0.005 4.176 4.170 0.002 0.000 0.296 226 I C 1.610 177.734 176.117 0.012 0.000 1.226 226 I CA 0.160 61.470 61.300 0.015 0.000 1.394 226 I CB 0.112 38.100 38.000 -0.020 0.000 1.171 226 I HN 0.139 nan 8.210 nan 0.000 0.442 227 L N 2.155 123.382 121.223 0.006 0.000 2.017 227 L HA 0.007 4.348 4.340 0.002 0.000 0.208 227 L C -0.659 176.216 176.870 0.009 0.000 1.073 227 L CA 2.314 57.161 54.840 0.012 0.000 0.745 227 L CB -1.865 40.216 42.059 0.038 0.000 0.894 227 L HN 0.093 nan 8.230 nan 0.000 0.432 228 P HA -0.158 nan 4.420 nan 0.000 0.216 228 P C 2.011 179.312 177.300 0.001 0.000 1.153 228 P CA 1.701 64.805 63.100 0.007 0.000 0.858 228 P CB -0.065 31.648 31.700 0.022 0.000 0.789 229 V N -0.856 119.067 119.914 0.015 0.000 2.343 229 V HA -0.183 3.938 4.120 0.002 0.000 0.247 229 V C 2.426 178.531 176.094 0.018 0.000 1.051 229 V CA 1.728 64.040 62.300 0.020 0.000 1.036 229 V CB -1.293 30.550 31.823 0.034 0.000 0.654 229 V HN -0.018 nan 8.190 nan 0.000 0.451 230 V N -0.485 119.441 119.914 0.021 0.000 2.379 230 V HA -0.214 3.907 4.120 0.002 0.000 0.245 230 V C 2.542 178.609 176.094 -0.045 0.000 1.044 230 V CA 1.595 63.908 62.300 0.022 0.000 1.036 230 V CB -0.666 31.183 31.823 0.043 0.000 0.664 230 V HN 0.545 nan 8.190 nan 0.000 0.453 231 Q N -0.325 119.443 119.800 -0.053 0.000 2.181 231 Q HA -0.259 4.082 4.340 0.002 0.000 0.205 231 Q C 1.795 177.731 176.000 -0.107 0.000 0.980 231 Q CA 1.603 57.349 55.803 -0.094 0.000 0.862 231 Q CB -0.298 28.381 28.738 -0.098 0.000 0.905 231 Q HN 0.610 nan 8.270 nan 0.000 0.429 232 D N 0.280 120.637 120.400 -0.072 0.000 2.312 232 D HA -0.048 4.593 4.640 0.002 0.000 0.211 232 D C 0.857 177.116 176.300 -0.069 0.000 0.964 232 D CA 0.955 54.918 54.000 -0.063 0.000 0.877 232 D CB 0.172 40.953 40.800 -0.032 0.000 0.924 232 D HN 0.207 nan 8.370 nan 0.000 0.515 233 K N -0.361 119.983 120.400 -0.092 0.000 2.358 233 K HA 0.117 4.438 4.320 0.002 0.000 0.200 233 K C 0.342 176.784 176.600 -0.264 0.000 1.030 233 K CA 0.120 56.337 56.287 -0.115 0.000 1.097 233 K CB 1.094 33.580 32.500 -0.023 0.000 0.862 233 K HN 0.084 nan 8.250 nan 0.000 0.534 234 T N -3.107 111.301 114.554 -0.242 0.000 2.864 234 T HA 0.284 4.635 4.350 0.002 0.000 0.299 234 T C -0.170 174.408 174.700 -0.202 0.000 1.166 234 T CA -0.845 61.106 62.100 -0.249 0.000 1.007 234 T CB 2.023 70.725 68.868 -0.277 0.000 1.219 234 T HN -0.264 nan 8.240 nan 0.000 0.506 235 D N -0.497 119.790 120.400 -0.188 0.000 2.338 235 D HA 0.298 4.939 4.640 0.002 0.000 0.208 235 D C -0.287 175.553 176.300 -0.765 0.000 0.997 235 D CA 0.846 54.582 54.000 -0.440 0.000 0.880 235 D CB 0.270 40.837 40.800 -0.388 0.000 0.980 235 D HN 0.476 nan 8.370 nan 0.000 0.509 236 F N 0.123 120.034 119.950 -0.066 0.000 2.626 236 F HA 0.431 4.958 4.527 -0.000 0.000 0.311 236 F C -0.155 175.632 175.800 -0.023 0.000 1.088 236 F CA -1.411 56.562 58.000 -0.045 0.000 0.949 236 F CB 1.793 40.781 39.000 -0.020 0.000 1.322 236 F HN -0.317 nan 8.300 nan 0.000 0.461 237 I N -0.033 120.652 120.570 0.192 0.000 2.569 237 I HA 0.677 4.848 4.170 0.002 0.000 0.296 237 I C -1.886 174.353 176.117 0.203 0.000 1.028 237 I CA -0.725 60.661 61.300 0.143 0.000 1.082 237 I CB 2.395 40.424 38.000 0.049 0.000 1.264 237 I HN 0.562 nan 8.210 nan 0.000 0.429 238 F N 6.544 126.527 119.950 0.054 0.000 2.507 238 F HA 0.662 5.190 4.527 0.003 0.000 0.325 238 F C -0.979 174.864 175.800 0.072 0.000 1.116 238 F CA -0.810 57.215 58.000 0.042 0.000 0.930 238 F CB 1.585 40.604 39.000 0.033 0.000 1.146 238 F HN 0.361 nan 8.300 nan 0.000 0.447 239 I N 4.945 125.192 120.570 -0.539 0.000 2.312 239 I HA 0.235 4.406 4.170 0.002 0.000 0.290 239 I C -0.262 175.612 176.117 -0.405 0.000 1.008 239 I CA -0.472 60.663 61.300 -0.276 0.000 1.226 239 I CB 1.401 39.316 38.000 -0.141 0.000 1.371 239 I HN 0.506 nan 8.210 nan 0.000 0.468 240 S N 6.261 121.963 115.700 0.003 0.000 2.498 240 S HA 0.472 4.943 4.470 0.002 0.000 0.324 240 S C -0.536 174.210 174.600 0.243 0.000 1.071 240 S CA -0.530 57.764 58.200 0.157 0.000 1.113 240 S CB 0.698 64.149 63.200 0.420 0.000 0.976 240 S HN 0.326 nan 8.310 nan 0.000 0.462 241 V N 5.966 125.981 119.914 0.168 0.000 2.333 241 V HA 0.353 4.474 4.120 0.002 0.000 0.274 241 V C 0.381 176.566 176.094 0.151 0.000 1.028 241 V CA -0.751 61.650 62.300 0.170 0.000 0.851 241 V CB 1.147 32.980 31.823 0.016 0.000 1.000 241 V HN 0.825 nan 8.190 nan 0.000 0.456 245 V N 0.739 120.693 119.914 0.067 0.000 2.720 245 V HA 0.112 4.233 4.120 0.002 0.000 0.256 245 V C 0.885 176.959 176.094 -0.033 0.000 1.082 245 V CA 1.116 63.429 62.300 0.023 0.000 1.101 245 V CB -0.350 31.527 31.823 0.091 0.000 0.693 245 V HN 0.267 nan 8.190 nan 0.000 0.479 246 L N 0.762 121.973 121.223 -0.021 0.000 2.417 246 L HA 0.246 4.587 4.340 0.002 0.000 0.268 246 L C 0.320 177.157 176.870 -0.054 0.000 1.158 246 L CA -0.104 54.701 54.840 -0.059 0.000 0.819 246 L CB 0.405 42.468 42.059 0.008 0.000 1.112 246 L HN 0.172 nan 8.230 nan 0.000 0.458 247 D N 0.460 120.782 120.400 -0.129 0.000 2.443 247 D HA -0.050 4.591 4.640 0.002 0.000 0.239 247 D C 1.153 177.501 176.300 0.079 0.000 1.136 247 D CA 0.035 53.996 54.000 -0.064 0.000 0.879 247 D CB 0.878 41.597 40.800 -0.135 0.000 1.195 247 D HN 0.558 nan 8.370 nan 0.000 0.443 248 Q N 1.529 121.376 119.800 0.078 0.000 2.197 248 Q HA -0.242 4.099 4.340 0.002 0.000 0.207 248 Q C 1.609 177.683 176.000 0.124 0.000 0.984 248 Q CA 1.658 57.517 55.803 0.093 0.000 0.869 248 Q CB -0.391 28.390 28.738 0.072 0.000 0.906 248 Q HN 0.472 nan 8.270 nan 0.000 0.426 249 S N -0.082 115.722 115.700 0.174 0.000 2.447 249 S HA -0.148 4.323 4.470 0.002 0.000 0.233 249 S C 1.528 176.232 174.600 0.174 0.000 1.006 249 S CA 1.022 59.324 58.200 0.171 0.000 0.957 249 S CB -0.493 62.828 63.200 0.201 0.000 0.773 249 S HN 0.552 nan 8.310 nan 0.000 0.507 250 H N 0.602 119.727 119.070 0.092 0.000 2.582 250 H HA 0.488 5.045 4.556 0.002 0.000 0.269 250 H C 0.580 175.943 175.328 0.058 0.000 0.962 250 H CA 0.556 56.653 56.048 0.082 0.000 1.230 250 H CB 0.488 30.324 29.762 0.124 0.000 1.445 250 H HN 0.514 nan 8.280 nan 0.000 0.528 251 A N 1.941 124.863 122.820 0.171 0.000 3.216 251 A HA 0.242 4.563 4.320 0.002 0.000 0.321 251 A C -2.022 175.623 177.584 0.102 0.000 1.042 251 A CA -1.095 51.011 52.037 0.116 0.000 0.838 251 A CB 0.523 19.583 19.000 0.100 0.000 1.136 251 A HN 0.020 nan 8.150 nan 0.000 0.483 252 P HA -0.033 nan 4.420 nan 0.000 0.233 252 P C 1.124 178.482 177.300 0.096 0.000 1.167 252 P CA 1.327 64.484 63.100 0.095 0.000 0.770 252 P CB 0.206 31.967 31.700 0.102 0.000 0.837 253 G N -0.816 108.041 108.800 0.095 0.000 3.314 253 G HA2 0.113 4.074 3.960 0.002 0.000 0.238 253 G HA3 0.113 4.074 3.960 0.002 0.000 0.238 253 G C 0.077 175.024 174.900 0.079 0.000 1.184 253 G CA -0.115 45.037 45.100 0.086 0.000 0.806 253 G HN 0.248 nan 8.290 nan 0.000 0.536 254 C N 0.261 119.610 119.300 0.081 0.000 2.365 254 C HA 0.360 4.821 4.460 0.002 0.000 0.351 254 C C -0.547 174.489 174.990 0.076 0.000 1.240 254 C CA -1.133 57.933 59.018 0.080 0.000 2.062 254 C CB 2.220 30.014 27.740 0.089 0.000 2.387 254 C HN 0.239 nan 8.230 nan 0.000 0.537 255 P HA -0.111 nan 4.420 nan 0.000 0.213 255 P C 0.275 177.617 177.300 0.069 0.000 1.170 255 P CA 1.389 64.525 63.100 0.060 0.000 0.902 255 P CB 0.101 31.825 31.700 0.040 0.000 0.789 256 A N 0.289 123.156 122.820 0.078 0.000 2.798 256 A HA 0.380 4.701 4.320 0.002 0.000 0.316 256 A C 0.499 178.163 177.584 0.133 0.000 1.506 256 A CA -0.551 51.552 52.037 0.109 0.000 1.162 256 A CB -1.521 17.549 19.000 0.117 0.000 1.138 256 A HN 0.204 nan 8.150 nan 0.000 0.532 257 I N -0.518 120.112 120.570 0.100 0.000 2.577 257 I HA 0.951 5.121 4.170 0.002 0.000 0.300 257 I C 0.401 176.565 176.117 0.078 0.000 0.990 257 I CA -0.572 60.780 61.300 0.087 0.000 1.283 257 I CB 1.907 39.952 38.000 0.075 0.000 1.411 257 I HN 0.474 nan 8.210 nan 0.000 0.515 258 G N 3.264 112.101 108.800 0.063 0.000 2.466 258 G HA2 0.505 4.466 3.960 0.002 0.000 0.291 258 G HA3 0.505 4.466 3.960 0.002 0.000 0.291 258 G C -3.334 171.589 174.900 0.038 0.000 1.460 258 G CA -0.865 44.266 45.100 0.051 0.000 0.791 258 G HN 0.550 nan 8.290 nan 0.000 0.505 259 P HA 0.482 nan 4.420 nan 0.000 0.276 259 P C 0.722 178.027 177.300 0.008 0.000 1.261 259 P CA 1.050 64.170 63.100 0.033 0.000 0.800 259 P CB 1.423 33.149 31.700 0.043 0.000 1.066 260 G N -1.061 107.729 108.800 -0.016 0.000 2.140 260 G HA2 -0.041 3.920 3.960 0.002 0.000 0.211 260 G HA3 -0.041 3.920 3.960 0.002 0.000 0.211 260 G C 0.322 175.142 174.900 -0.134 0.000 1.013 260 G CA -0.203 44.866 45.100 -0.051 0.000 0.705 260 G HN 0.888 nan 8.290 nan 0.000 0.508 261 G N -1.272 107.397 108.800 -0.218 0.000 2.820 261 G HA2 0.737 4.698 3.960 0.002 0.000 0.291 261 G HA3 0.737 4.698 3.960 0.002 0.000 0.291 261 G C 0.318 174.908 174.900 -0.516 0.000 1.323 261 G CA -1.148 43.789 45.100 -0.273 0.000 1.055 261 G HN 0.542 nan 8.290 nan 0.000 0.520 262 L N -0.332 120.655 121.223 -0.392 0.000 2.473 262 L HA 0.209 4.550 4.340 0.002 0.000 0.268 262 L C -0.459 176.013 176.870 -0.663 0.000 1.215 262 L CA -0.160 54.414 54.840 -0.443 0.000 0.823 262 L CB 0.382 42.326 42.059 -0.192 0.000 1.099 262 L HN 0.450 nan 8.230 nan 0.000 0.483 263 Y N -0.359 119.766 120.300 -0.291 0.000 2.419 263 Y HA 0.125 4.676 4.550 0.002 0.000 0.328 263 Y C 1.590 177.356 175.900 -0.223 0.000 1.162 263 Y CA -0.751 57.012 58.100 -0.562 0.000 1.174 263 Y CB 1.376 39.495 38.460 -0.568 0.000 1.228 263 Y HN 0.581 nan 8.280 nan 0.000 0.473 264 T N 0.059 114.704 114.554 0.151 0.000 2.720 264 T HA -0.228 4.123 4.350 0.002 0.000 0.268 264 T C 1.188 175.893 174.700 0.008 0.000 1.037 264 T CA 2.058 64.220 62.100 0.103 0.000 1.144 264 T CB -0.403 68.562 68.868 0.161 0.000 0.864 264 T HN 0.838 nan 8.240 nan 0.000 0.444 265 D N 1.287 121.715 120.400 0.047 0.000 2.144 265 D HA -0.133 4.508 4.640 0.002 0.000 0.199 265 D C 1.927 178.203 176.300 -0.041 0.000 0.984 265 D CA 1.039 55.028 54.000 -0.018 0.000 0.834 265 D CB -0.432 40.382 40.800 0.023 0.000 0.955 265 D HN 0.396 nan 8.370 nan 0.000 0.465 266 E N -0.620 119.576 120.200 -0.006 0.000 2.058 266 E HA -0.172 4.179 4.350 0.002 0.000 0.194 266 E C 1.922 178.483 176.600 -0.066 0.000 0.997 266 E CA 0.693 57.081 56.400 -0.019 0.000 0.801 266 E CB -0.124 29.574 29.700 -0.002 0.000 0.746 266 E HN 0.255 nan 8.360 nan 0.000 0.450 267 L N 0.877 122.031 121.223 -0.114 0.000 2.017 267 L HA -0.162 4.179 4.340 0.002 0.000 0.208 267 L C 2.066 178.795 176.870 -0.236 0.000 1.073 267 L CA 1.507 56.212 54.840 -0.225 0.000 0.745 267 L CB -0.427 41.477 42.059 -0.260 0.000 0.894 267 L HN 0.156 nan 8.230 nan 0.000 0.432 268 L N -0.731 120.355 121.223 -0.227 0.000 2.042 268 L HA -0.215 4.126 4.340 0.002 0.000 0.210 268 L C 2.575 179.316 176.870 -0.216 0.000 1.076 268 L CA 1.451 56.084 54.840 -0.345 0.000 0.749 268 L CB -0.635 41.010 42.059 -0.690 0.000 0.893 268 L HN 0.301 nan 8.230 nan 0.000 0.432 269 E N 0.302 120.427 120.200 -0.125 0.000 2.077 269 E HA -0.175 4.176 4.350 0.002 0.000 0.193 269 E C 2.147 178.782 176.600 0.058 0.000 0.989 269 E CA 1.427 57.826 56.400 -0.001 0.000 0.800 269 E CB -0.108 29.592 29.700 -0.000 0.000 0.746 269 E HN 0.391 nan 8.360 nan 0.000 0.452 270 A N -0.149 122.688 122.820 0.029 0.000 1.873 270 A HA -0.127 4.194 4.320 0.002 0.000 0.215 270 A C 2.481 180.168 177.584 0.170 0.000 1.186 270 A CA 1.541 53.656 52.037 0.129 0.000 0.616 270 A CB -0.810 18.291 19.000 0.168 0.000 0.823 270 A HN 0.173 nan 8.150 nan 0.000 0.442 271 V N 0.655 120.578 119.914 0.015 0.000 2.324 271 V HA -0.327 3.794 4.120 0.002 0.000 0.250 271 V C 2.586 178.735 176.094 0.092 0.000 1.060 271 V CA 2.549 64.863 62.300 0.023 0.000 1.042 271 V CB -0.734 31.039 31.823 -0.084 0.000 0.650 271 V HN 0.748 nan 8.190 nan 0.000 0.450 272 K N -0.848 119.625 120.400 0.122 0.000 2.026 272 K HA -0.256 4.065 4.320 0.002 0.000 0.208 272 K C 2.265 178.954 176.600 0.147 0.000 1.048 272 K CA 1.963 58.337 56.287 0.146 0.000 0.929 272 K CB -0.428 32.192 32.500 0.201 0.000 0.713 272 K HN 0.466 nan 8.250 nan 0.000 0.439 273 Y N 1.680 122.017 120.300 0.062 0.000 2.030 273 Y HA -0.266 4.284 4.550 0.001 0.000 0.274 273 Y C 1.918 177.855 175.900 0.062 0.000 1.153 273 Y CA 2.137 60.272 58.100 0.059 0.000 1.115 273 Y CB -0.423 38.069 38.460 0.055 0.000 0.969 273 Y HN 0.037 nan 8.280 nan 0.000 0.488 274 I N 0.131 120.737 120.570 0.059 0.000 2.264 274 I HA -0.359 3.812 4.170 0.002 0.000 0.248 274 I C 2.576 178.654 176.117 -0.064 0.000 1.111 274 I CA 1.341 62.620 61.300 -0.036 0.000 1.382 274 I CB -0.736 37.326 38.000 0.104 0.000 1.060 274 I HN 0.364 nan 8.210 nan 0.000 0.418 275 A N -0.155 122.659 122.820 -0.010 0.000 2.070 275 A HA -0.227 4.094 4.320 0.002 0.000 0.220 275 A C 2.180 179.759 177.584 -0.008 0.000 1.159 275 A CA 1.387 53.419 52.037 -0.007 0.000 0.656 275 A CB -0.468 18.540 19.000 0.014 0.000 0.800 275 A HN 0.531 nan 8.150 nan 0.000 0.453 276 Q N -1.048 118.730 119.800 -0.037 0.000 2.389 276 Q HA 0.019 4.360 4.340 0.002 0.000 0.204 276 Q C 0.545 176.589 176.000 0.074 0.000 0.944 276 Q CA 0.056 55.863 55.803 0.006 0.000 0.908 276 Q CB 0.097 28.815 28.738 -0.033 0.000 1.002 276 Q HN 0.635 nan 8.270 nan 0.000 0.493 277 Q N 0.959 120.725 119.800 -0.056 0.000 2.443 277 Q HA 0.124 4.465 4.340 0.002 0.000 0.232 277 Q C -2.333 173.544 176.000 -0.205 0.000 1.026 277 Q CA -1.584 54.147 55.803 -0.119 0.000 0.924 277 Q CB 0.293 28.912 28.738 -0.199 0.000 1.256 277 Q HN -0.043 nan 8.270 nan 0.000 0.519 278 P HA 0.140 nan 4.420 nan 0.000 0.275 278 P C -1.143 175.945 177.300 -0.353 0.000 1.227 278 P CA 0.006 62.619 63.100 -0.812 0.000 0.781 278 P CB 0.496 31.416 31.700 -1.299 0.000 0.906 279 N N -0.951 117.632 118.700 -0.194 0.000 2.780 279 N HA -0.125 4.616 4.740 0.002 0.000 0.248 279 N C -0.782 174.771 175.510 0.071 0.000 1.102 279 N CA -0.050 52.965 53.050 -0.059 0.000 0.697 279 N CB -1.842 36.477 38.487 -0.279 0.000 1.028 279 N HN 0.118 nan 8.380 nan 0.000 0.554 280 V N 0.435 120.367 119.914 0.029 0.000 2.425 280 V HA 0.212 4.333 4.120 0.002 0.000 0.276 280 V C 1.566 177.701 176.094 0.069 0.000 1.017 280 V CA 0.951 63.275 62.300 0.041 0.000 1.062 280 V CB 0.856 32.678 31.823 -0.003 0.000 0.997 280 V HN 0.511 nan 8.190 nan 0.000 0.476 281 A N 4.060 126.944 122.820 0.107 0.000 2.132 281 A HA 0.619 4.940 4.320 0.002 0.000 0.213 281 A C 1.095 178.664 177.584 -0.024 0.000 1.154 281 A CA 0.846 52.911 52.037 0.047 0.000 0.753 281 A CB 0.066 19.077 19.000 0.019 0.000 0.826 281 A HN 1.239 nan 8.150 nan 0.000 0.469 282 G N -1.639 107.151 108.800 -0.017 0.000 2.338 282 G HA2 0.446 4.407 3.960 0.002 0.000 0.295 282 G HA3 0.446 4.407 3.960 0.002 0.000 0.295 282 G C -1.594 173.043 174.900 -0.438 0.000 1.461 282 G CA -0.115 44.908 45.100 -0.129 0.000 0.817 282 G HN 0.581 nan 8.290 nan 0.000 0.556 283 I N 0.091 120.413 120.570 -0.413 0.000 2.722 283 I HA 0.676 4.847 4.170 0.002 0.000 0.295 283 I C -0.973 174.970 176.117 -0.290 0.000 1.161 283 I CA -0.887 60.120 61.300 -0.488 0.000 1.032 283 I CB 2.170 40.028 38.000 -0.237 0.000 1.244 283 I HN 0.845 nan 8.210 nan 0.000 0.421 284 E N 7.455 127.503 120.200 -0.253 0.000 2.288 284 E HA 0.613 4.964 4.350 0.002 0.000 0.268 284 E C -1.685 174.932 176.600 0.029 0.000 0.885 284 E CA -0.902 55.503 56.400 0.009 0.000 0.767 284 E CB 2.817 32.644 29.700 0.211 0.000 1.220 284 E HN 0.535 nan 8.360 nan 0.000 0.427 285 I N 2.464 123.069 120.570 0.058 0.000 2.436 285 I HA 0.376 4.547 4.170 0.002 0.000 0.289 285 I C -0.314 175.854 176.117 0.084 0.000 1.010 285 I CA -1.146 60.192 61.300 0.064 0.000 1.098 285 I CB 1.778 39.807 38.000 0.048 0.000 1.266 285 I HN 0.531 nan 8.210 nan 0.000 0.434 286 V N 1.836 121.809 119.914 0.097 0.000 3.074 286 V HA 0.666 4.787 4.120 0.002 0.000 0.314 286 V C 0.093 176.241 176.094 0.090 0.000 1.117 286 V CA -0.561 61.797 62.300 0.097 0.000 1.014 286 V CB 1.872 33.765 31.823 0.116 0.000 1.057 286 V HN 0.830 nan 8.190 nan 0.000 0.438 287 E N -1.033 119.213 120.200 0.078 0.000 3.413 287 E HA -0.141 4.210 4.350 0.002 0.000 0.300 287 E C -0.113 176.531 176.600 0.072 0.000 0.891 287 E CA 0.847 57.291 56.400 0.073 0.000 1.050 287 E CB -1.622 28.129 29.700 0.085 0.000 1.534 287 E HN 0.753 nan 8.360 nan 0.000 0.436 288 V N 1.647 121.604 119.914 0.072 0.000 2.488 288 V HA 0.191 4.312 4.120 0.002 0.000 0.277 288 V C 0.523 176.662 176.094 0.074 0.000 1.046 288 V CA 0.057 62.401 62.300 0.073 0.000 0.986 288 V CB 1.458 33.326 31.823 0.075 0.000 0.989 288 V HN 0.051 nan 8.190 nan 0.000 0.475 289 D N 6.825 127.269 120.400 0.074 0.000 2.446 289 D HA 0.379 5.020 4.640 0.002 0.000 0.251 289 D C -1.861 174.483 176.300 0.073 0.000 1.137 289 D CA -2.091 51.954 54.000 0.076 0.000 0.890 289 D CB 2.327 43.163 40.800 0.059 0.000 1.071 289 D HN 0.168 nan 8.370 nan 0.000 0.528 290 P HA -0.129 nan 4.420 nan 0.000 0.218 290 P C 1.304 178.608 177.300 0.006 0.000 1.148 290 P CA 1.369 64.495 63.100 0.044 0.000 0.822 290 P CB 0.067 31.797 31.700 0.051 0.000 0.784 291 T N -4.170 110.392 114.554 0.012 0.000 3.072 291 T HA -0.019 4.332 4.350 0.002 0.000 0.266 291 T C 1.340 176.058 174.700 0.029 0.000 1.127 291 T CA 0.679 62.775 62.100 -0.008 0.000 1.107 291 T CB -0.580 68.296 68.868 0.014 0.000 0.910 291 T HN -0.114 nan 8.240 nan 0.000 0.513 292 L N 0.777 122.029 121.223 0.048 0.000 2.640 292 L HA 0.490 4.831 4.340 0.002 0.000 0.230 292 L C 0.427 177.341 176.870 0.074 0.000 1.123 292 L CA -0.067 54.812 54.840 0.065 0.000 0.900 292 L CB -0.098 42.004 42.059 0.072 0.000 1.146 292 L HN 0.252 nan 8.230 nan 0.000 0.484 293 D N -0.975 119.461 120.400 0.059 0.000 2.329 293 D HA 0.087 4.728 4.640 0.002 0.000 0.246 293 D C -0.635 175.726 176.300 0.102 0.000 1.111 293 D CA -0.282 53.766 54.000 0.080 0.000 0.941 293 D CB 0.979 41.810 40.800 0.052 0.000 1.169 293 D HN -0.093 nan 8.370 nan 0.000 0.441 294 F N 3.366 123.323 119.950 0.011 0.000 2.411 294 F HA 0.294 4.822 4.527 0.001 0.000 0.355 294 F C 1.343 177.141 175.800 -0.003 0.000 1.117 294 F CA -0.292 57.710 58.000 0.002 0.000 1.139 294 F CB 0.332 39.331 39.000 0.000 0.000 1.120 294 F HN 0.493 nan 8.300 nan 0.000 0.493 295 R N 1.539 121.597 120.500 -0.736 0.000 3.772 295 R HA -0.305 4.036 4.340 0.002 0.000 0.480 295 R C -0.681 175.518 176.300 -0.168 0.000 0.241 295 R CA 2.051 57.886 56.100 -0.442 0.000 1.508 295 R CB -1.370 28.695 30.300 -0.393 0.000 0.956 295 R HN 0.825 nan 8.270 nan 0.000 0.583 299 S N 1.629 117.372 115.700 0.071 0.000 2.406 299 S HA 0.020 4.491 4.470 0.002 0.000 0.228 299 S C 2.038 176.695 174.600 0.095 0.000 1.020 299 S CA 0.900 59.147 58.200 0.078 0.000 0.965 299 S CB -0.087 63.155 63.200 0.071 0.000 0.798 299 S HN 0.381 nan 8.310 nan 0.000 0.488 300 R N 1.373 121.929 120.500 0.094 0.000 2.066 300 R HA 0.031 4.372 4.340 0.002 0.000 0.232 300 R C 2.630 179.028 176.300 0.164 0.000 1.131 300 R CA 1.226 57.408 56.100 0.137 0.000 0.955 300 R CB -0.542 29.814 30.300 0.093 0.000 0.851 300 R HN 0.384 nan 8.270 nan 0.000 0.432 301 A N 1.382 124.251 122.820 0.081 0.000 1.917 301 A HA -0.195 4.126 4.320 0.002 0.000 0.219 301 A C 2.381 180.028 177.584 0.105 0.000 1.182 301 A CA 1.922 53.998 52.037 0.065 0.000 0.633 301 A CB -0.768 18.261 19.000 0.048 0.000 0.819 301 A HN 0.424 nan 8.150 nan 0.000 0.448 302 A N -0.271 122.606 122.820 0.095 0.000 1.902 302 A HA 0.166 4.487 4.320 0.002 0.000 0.217 302 A C 2.527 180.172 177.584 0.102 0.000 1.181 302 A CA 2.135 54.221 52.037 0.082 0.000 0.623 302 A CB -1.074 17.970 19.000 0.073 0.000 0.818 302 A HN 1.135 nan 8.150 nan 0.000 0.443 303 A N -0.939 121.959 122.820 0.131 0.000 1.940 303 A HA -0.193 4.128 4.320 0.002 0.000 0.219 303 A C 1.957 179.605 177.584 0.106 0.000 1.176 303 A CA 2.045 54.149 52.037 0.112 0.000 0.631 303 A CB -0.864 18.209 19.000 0.122 0.000 0.814 303 A HN 0.657 nan 8.150 nan 0.000 0.446 304 H N -1.043 118.076 119.070 0.081 0.000 2.423 304 H HA -0.014 4.543 4.556 0.001 0.000 0.297 304 H C 2.024 177.446 175.328 0.158 0.000 1.075 304 H CA 1.368 57.500 56.048 0.140 0.000 1.342 304 H CB -0.161 29.680 29.762 0.131 0.000 1.395 304 H HN 0.241 nan 8.280 nan 0.000 0.530 305 V N 0.168 120.178 119.914 0.160 0.000 2.392 305 V HA -0.226 3.895 4.120 0.002 0.000 0.249 305 V C 2.142 178.278 176.094 0.071 0.000 1.059 305 V CA 1.195 63.536 62.300 0.068 0.000 1.051 305 V CB -0.469 31.353 31.823 -0.002 0.000 0.658 305 V HN 0.284 nan 8.190 nan 0.000 0.455 306 L N -0.753 120.504 121.223 0.057 0.000 2.027 306 L HA -0.105 4.236 4.340 0.002 0.000 0.206 306 L C 2.270 179.149 176.870 0.014 0.000 1.074 306 L CA 1.736 56.592 54.840 0.027 0.000 0.745 306 L CB -1.088 40.984 42.059 0.021 0.000 0.898 306 L HN 0.234 nan 8.230 nan 0.000 0.433 307 L N -1.467 119.754 121.223 -0.005 0.000 2.042 307 L HA -0.285 4.056 4.340 0.002 0.000 0.210 307 L C 2.611 179.434 176.870 -0.078 0.000 1.076 307 L CA 1.312 56.106 54.840 -0.077 0.000 0.749 307 L CB -0.713 41.234 42.059 -0.186 0.000 0.893 307 L HN 0.425 nan 8.230 nan 0.000 0.432 308 H N -0.921 118.134 119.070 -0.026 0.000 2.470 308 H HA 0.016 4.573 4.556 0.001 0.000 0.289 308 H C 2.252 177.574 175.328 -0.011 0.000 1.033 308 H CA 1.017 57.060 56.048 -0.008 0.000 1.331 308 H CB 0.278 30.047 29.762 0.012 0.000 1.414 308 H HN 0.376 nan 8.280 nan 0.000 0.545 309 A N 1.293 124.166 122.820 0.087 0.000 1.873 309 A HA -0.118 4.203 4.320 0.002 0.000 0.215 309 A C 2.343 179.932 177.584 0.009 0.000 1.186 309 A CA 0.824 52.881 52.037 0.034 0.000 0.616 309 A CB -0.525 18.478 19.000 0.005 0.000 0.823 309 A HN 0.146 nan 8.150 nan 0.000 0.442 310 L N 0.183 121.402 121.223 -0.006 0.000 2.042 310 L HA -0.170 4.171 4.340 0.002 0.000 0.210 310 L C 2.364 179.217 176.870 -0.028 0.000 1.076 310 L CA 2.317 57.146 54.840 -0.018 0.000 0.749 310 L CB -1.052 40.990 42.059 -0.029 0.000 0.893 310 L HN 0.545 nan 8.230 nan 0.000 0.432 311 K N -0.719 119.650 120.400 -0.052 0.000 2.032 311 K HA -0.110 4.211 4.320 0.002 0.000 0.209 311 K C 1.174 177.757 176.600 -0.027 0.000 1.048 311 K CA 1.035 57.281 56.287 -0.069 0.000 0.927 311 K CB -0.431 31.988 32.500 -0.135 0.000 0.712 311 K HN 0.389 nan 8.250 nan 0.000 0.441 315 L N 2.097 123.309 121.223 -0.019 0.000 2.375 315 L HA 0.321 4.662 4.340 0.002 0.000 0.215 315 L C 0.519 177.366 176.870 -0.038 0.000 1.108 315 L CA 1.456 56.280 54.840 -0.027 0.000 0.830 315 L CB 0.102 42.151 42.059 -0.015 0.000 0.959 315 L HN 0.322 nan 8.230 nan 0.000 0.457 316 S N -0.118 115.572 115.700 -0.018 0.000 2.564 316 S HA 0.180 4.651 4.470 0.002 0.000 0.278 316 S C -1.310 173.209 174.600 -0.136 0.000 1.333 316 S CA -0.772 57.414 58.200 -0.023 0.000 1.048 316 S CB 0.818 64.088 63.200 0.117 0.000 0.900 316 S HN 0.094 nan 8.310 nan 0.000 0.505 317 P HA 0.149 nan 4.420 nan 0.000 0.226 317 P C -0.311 176.698 177.300 -0.486 0.000 1.153 317 P CA 0.638 63.418 63.100 -0.534 0.000 0.777 317 P CB -0.030 31.151 31.700 -0.865 0.000 0.794 318 F N 0.000 119.938 119.950 -0.021 0.000 2.286 318 F HA 0.000 4.529 4.527 0.003 0.000 0.279 318 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 318 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 318 F HN 0.000 nan 8.300 nan 0.000 0.574