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 1fe8_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVKLVQSGPG LVAPSQSLSI TcTVSGFSLT TYGVSWVRQP PGKGLEWLGV DATA SEQUENCE IWGDGNTTYH SALISRLSIS KDNSRSQVFL KLNSLHTDDT ATYYcAGNYY DATA SEQUENCE GMDYWGQGTS VTVSSAETTA PSVYKLEPVX XXXXXSSVTL GcLVKGYFPE DATA SEQUENCE PVTLTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVTSSTW PSQSITcNVA DATA SEQUENCE HPASSTKVDK KIEPRG 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.220 176.300 -0.133 0.000 2.045 1 D CA 0.000 53.954 54.000 -0.076 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 2 V N 2.087 121.881 119.914 -0.199 0.000 2.732 2 V HA 0.575 4.695 4.120 -0.000 0.000 0.297 2 V C 0.261 176.264 176.094 -0.151 0.000 1.060 2 V CA 0.094 62.222 62.300 -0.286 0.000 1.038 2 V CB 1.547 32.933 31.823 -0.729 0.000 1.003 2 V HN 0.498 nan 8.190 nan 0.000 0.481 3 K N 3.089 123.404 120.400 -0.141 0.000 2.570 3 K HA 0.591 4.911 4.320 -0.000 0.000 0.256 3 K C -2.423 174.126 176.600 -0.083 0.000 0.939 3 K CA -0.678 55.570 56.287 -0.065 0.000 0.833 3 K CB 1.517 33.975 32.500 -0.070 0.000 1.318 3 K HN 0.440 nan 8.250 nan 0.000 0.433 4 L N 3.384 124.608 121.223 0.001 0.000 2.410 4 L HA 0.561 4.901 4.340 -0.000 0.000 0.270 4 L C -1.081 175.800 176.870 0.019 0.000 0.983 4 L CA -0.819 54.011 54.840 -0.016 0.000 0.822 4 L CB 2.052 44.131 42.059 0.033 0.000 1.285 4 L HN 0.287 nan 8.230 nan 0.000 0.409 5 V N 1.986 121.898 119.914 -0.003 0.000 2.531 5 V HA 0.542 4.662 4.120 -0.000 0.000 0.301 5 V C -0.484 175.642 176.094 0.053 0.000 1.034 5 V CA -0.796 61.522 62.300 0.031 0.000 0.865 5 V CB 1.693 33.524 31.823 0.014 0.000 0.995 5 V HN 0.688 nan 8.190 nan 0.000 0.424 6 Q N 1.962 121.818 119.800 0.093 0.000 2.257 6 Q HA 0.590 4.930 4.340 -0.000 0.000 0.255 6 Q C -0.305 175.763 176.000 0.114 0.000 0.920 6 Q CA 0.037 55.934 55.803 0.156 0.000 0.927 6 Q CB 1.703 30.575 28.738 0.222 0.000 1.229 6 Q HN 0.750 nan 8.270 nan 0.000 0.433 7 S N 1.387 117.159 115.700 0.120 0.000 2.520 7 S HA 0.759 5.229 4.470 -0.000 0.000 0.324 7 S C -0.376 174.253 174.600 0.047 0.000 1.069 7 S CA -0.684 57.557 58.200 0.069 0.000 1.121 7 S CB 0.914 64.153 63.200 0.064 0.000 0.971 7 S HN 0.704 nan 8.310 nan 0.000 0.463 8 G N 2.618 111.427 108.800 0.015 0.000 2.685 8 G HA2 0.656 4.616 3.960 -0.000 0.000 0.298 8 G HA3 0.656 4.616 3.960 -0.000 0.000 0.298 8 G C -1.562 173.314 174.900 -0.041 0.000 1.277 8 G CA -1.256 43.825 45.100 -0.031 0.000 0.986 8 G HN 0.467 nan 8.290 nan 0.000 0.487 9 P HA 0.137 nan 4.420 nan 0.000 0.214 9 P C 1.301 178.572 177.300 -0.048 0.000 1.162 9 P CA 1.900 64.967 63.100 -0.055 0.000 0.871 9 P CB 0.462 32.122 31.700 -0.066 0.000 0.783 10 G N 0.102 108.872 108.800 -0.050 0.000 3.102 10 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.200 10 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.200 10 G C -0.593 174.284 174.900 -0.038 0.000 1.685 10 G CA -0.008 45.065 45.100 -0.045 0.000 1.299 10 G HN 0.586 nan 8.290 nan 0.000 0.576 11 L N 1.498 122.704 121.223 -0.028 0.000 2.346 11 L HA 0.890 5.230 4.340 -0.000 0.000 0.276 11 L C -0.654 176.222 176.870 0.011 0.000 1.006 11 L CA -1.107 53.736 54.840 0.004 0.000 0.817 11 L CB 2.261 44.337 42.059 0.029 0.000 1.272 11 L HN 0.558 nan 8.230 nan 0.000 0.421 12 V N 4.123 124.052 119.914 0.024 0.000 2.733 12 V HA 0.731 4.851 4.120 -0.000 0.000 0.306 12 V C 0.099 176.206 176.094 0.022 0.000 1.084 12 V CA -0.644 61.658 62.300 0.004 0.000 0.905 12 V CB 1.594 33.397 31.823 -0.033 0.000 1.010 12 V HN 1.040 nan 8.190 nan 0.000 0.424 13 A N 5.957 128.783 122.820 0.010 0.000 2.520 13 A HA 0.491 4.811 4.320 -0.000 0.000 0.245 13 A C -1.252 176.321 177.584 -0.018 0.000 1.072 13 A CA -0.618 51.422 52.037 0.005 0.000 0.761 13 A CB -0.065 18.931 19.000 -0.007 0.000 1.004 13 A HN 0.728 nan 8.150 nan 0.000 0.499 14 P HA -0.181 nan 4.420 nan 0.000 0.214 14 P C 0.560 177.794 177.300 -0.110 0.000 1.099 14 P CA 1.685 64.744 63.100 -0.069 0.000 0.976 14 P CB 0.054 31.702 31.700 -0.088 0.000 0.774 15 S N 0.209 115.841 115.700 -0.113 0.000 2.681 15 S HA 0.306 4.776 4.470 -0.000 0.000 0.313 15 S C 0.016 174.577 174.600 -0.065 0.000 1.137 15 S CA -0.062 58.074 58.200 -0.106 0.000 1.045 15 S CB -0.495 62.644 63.200 -0.101 0.000 1.208 15 S HN 0.118 nan 8.310 nan 0.000 0.523 16 Q N 1.418 121.184 119.800 -0.057 0.000 2.894 16 Q HA 0.439 4.779 4.340 -0.000 0.000 0.328 16 Q C -1.514 174.454 176.000 -0.054 0.000 0.807 16 Q CA -0.671 55.102 55.803 -0.050 0.000 0.831 16 Q CB 0.878 29.590 28.738 -0.044 0.000 1.389 16 Q HN 0.575 nan 8.270 nan 0.000 0.489 17 S N 0.214 115.875 115.700 -0.064 0.000 2.600 17 S HA 0.798 5.268 4.470 -0.000 0.000 0.300 17 S C -1.491 173.043 174.600 -0.109 0.000 1.087 17 S CA -0.742 57.407 58.200 -0.084 0.000 0.965 17 S CB 1.614 64.763 63.200 -0.086 0.000 1.089 17 S HN 0.595 nan 8.310 nan 0.000 0.496 18 L N 1.739 122.872 121.223 -0.150 0.000 2.313 18 L HA 0.776 5.116 4.340 -0.000 0.000 0.283 18 L C -0.929 175.795 176.870 -0.243 0.000 1.013 18 L CA 0.066 54.779 54.840 -0.211 0.000 0.816 18 L CB 1.714 43.596 42.059 -0.296 0.000 1.236 18 L HN 0.812 nan 8.230 nan 0.000 0.419 19 S N 6.264 121.834 115.700 -0.217 0.000 2.561 19 S HA 0.746 5.216 4.470 -0.000 0.000 0.303 19 S C -0.655 173.830 174.600 -0.192 0.000 1.110 19 S CA -0.413 57.667 58.200 -0.199 0.000 1.034 19 S CB 1.023 64.145 63.200 -0.129 0.000 1.010 19 S HN 0.532 nan 8.310 nan 0.000 0.482 20 I N 1.992 122.417 120.570 -0.241 0.000 2.647 20 I HA 0.441 4.610 4.170 -0.000 0.000 0.295 20 I C -0.370 175.770 176.117 0.039 0.000 1.078 20 I CA -0.587 60.622 61.300 -0.153 0.000 1.048 20 I CB 2.545 40.360 38.000 -0.308 0.000 1.239 20 I HN 0.387 nan 8.210 nan 0.000 0.421 21 T N 3.716 118.382 114.554 0.187 0.000 2.823 21 T HA 0.270 4.620 4.350 -0.000 0.000 0.279 21 T C -0.911 173.956 174.700 0.278 0.000 0.998 21 T CA -0.353 61.917 62.100 0.283 0.000 0.994 21 T CB 1.400 70.433 68.868 0.274 0.000 0.960 21 T HN 0.655 nan 8.240 nan 0.000 0.448 22 c N 4.313 123.051 118.600 0.231 0.000 2.281 22 c HA 0.646 5.216 4.570 -0.000 0.000 0.323 22 c C 0.276 174.330 174.090 -0.061 0.000 1.270 22 c CA -0.327 56.049 56.329 0.078 0.000 1.559 22 c CB -0.969 41.484 42.510 -0.096 0.000 2.239 22 c HN 0.907 nan 8.230 nan 0.000 0.488 23 T N 5.836 120.358 114.554 -0.054 0.000 2.749 23 T HA 0.473 4.823 4.350 -0.000 0.000 0.287 23 T C -0.033 174.574 174.700 -0.156 0.000 0.970 23 T CA -0.214 61.827 62.100 -0.099 0.000 0.980 23 T CB 1.093 69.928 68.868 -0.055 0.000 0.924 23 T HN 0.588 nan 8.240 nan 0.000 0.456 24 V N 2.679 122.446 119.914 -0.246 0.000 2.713 24 V HA 0.804 4.924 4.120 -0.000 0.000 0.307 24 V C 0.171 176.002 176.094 -0.438 0.000 1.052 24 V CA -0.601 61.451 62.300 -0.412 0.000 0.967 24 V CB 2.007 33.437 31.823 -0.655 0.000 1.019 24 V HN 0.880 nan 8.190 nan 0.000 0.459 25 S N 1.011 116.399 115.700 -0.519 0.000 2.543 25 S HA 0.647 5.116 4.470 -0.000 0.000 0.271 25 S C 0.342 174.672 174.600 -0.450 0.000 1.148 25 S CA 0.576 58.538 58.200 -0.396 0.000 0.914 25 S CB 1.376 64.438 63.200 -0.231 0.000 1.096 25 S HN 1.876 nan 8.310 nan 0.000 0.471 26 G N 2.391 110.977 108.800 -0.357 0.000 2.213 26 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.226 26 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.226 26 G C -0.192 174.593 174.900 -0.192 0.000 0.992 26 G CA 0.431 45.375 45.100 -0.259 0.000 0.632 26 G HN 1.761 nan 8.290 nan 0.000 0.511 27 F N -0.313 119.456 119.950 -0.301 0.000 2.668 27 F HA 0.846 5.373 4.527 -0.000 0.000 0.309 27 F C -0.371 175.311 175.800 -0.197 0.000 1.117 27 F CA -1.180 56.623 58.000 -0.329 0.000 0.951 27 F CB 1.174 39.724 39.000 -0.750 0.000 1.323 27 F HN 0.341 nan 8.300 nan 0.000 0.451 28 S N 1.607 117.432 115.700 0.208 0.000 2.513 28 S HA 0.441 4.911 4.470 -0.000 0.000 0.276 28 S C 0.590 175.373 174.600 0.305 0.000 1.254 28 S CA -0.726 57.573 58.200 0.165 0.000 1.053 28 S CB 0.622 63.904 63.200 0.136 0.000 0.958 28 S HN 0.795 nan 8.310 nan 0.000 0.491 29 L N 4.009 125.340 121.223 0.181 0.000 2.622 29 L HA 0.013 4.353 4.340 -0.000 0.000 0.233 29 L C 2.285 179.276 176.870 0.201 0.000 1.156 29 L CA 0.985 55.953 54.840 0.213 0.000 0.866 29 L CB -0.691 41.425 42.059 0.095 0.000 0.980 29 L HN 0.855 nan 8.230 nan 0.000 0.448 30 T N -6.684 107.975 114.554 0.175 0.000 3.081 30 T HA 0.011 4.361 4.350 -0.000 0.000 0.255 30 T C 1.562 176.366 174.700 0.174 0.000 1.113 30 T CA 0.670 62.860 62.100 0.150 0.000 1.082 30 T CB 0.223 69.155 68.868 0.106 0.000 0.939 30 T HN 0.072 nan 8.240 nan 0.000 0.506 31 T N 0.022 114.719 114.554 0.239 0.000 3.053 31 T HA 0.284 4.634 4.350 -0.000 0.000 0.236 31 T C -0.220 174.648 174.700 0.280 0.000 0.996 31 T CA 0.035 62.282 62.100 0.244 0.000 1.185 31 T CB -0.153 68.882 68.868 0.277 0.000 0.892 31 T HN 0.282 nan 8.240 nan 0.000 0.432 32 Y N 1.610 122.014 120.300 0.173 0.000 2.336 32 Y HA 0.533 5.083 4.550 -0.000 0.000 0.331 32 Y C 1.120 177.132 175.900 0.187 0.000 1.211 32 Y CA -0.727 57.451 58.100 0.130 0.000 1.346 32 Y CB 0.274 38.645 38.460 -0.149 0.000 1.271 32 Y HN 0.195 nan 8.280 nan 0.000 0.538 33 G N 0.737 109.737 108.800 0.334 0.000 2.502 33 G HA2 0.542 4.502 3.960 -0.000 0.000 0.305 33 G HA3 0.542 4.502 3.960 -0.000 0.000 0.305 33 G C -1.538 173.366 174.900 0.007 0.000 1.190 33 G CA -0.599 44.595 45.100 0.157 0.000 0.933 33 G HN 0.458 nan 8.290 nan 0.000 0.503 34 V N 0.190 120.018 119.914 -0.143 0.000 2.569 34 V HA 0.510 4.630 4.120 -0.000 0.000 0.301 34 V C -0.151 175.777 176.094 -0.276 0.000 1.044 34 V CA -0.617 61.581 62.300 -0.172 0.000 0.874 34 V CB 1.695 33.438 31.823 -0.133 0.000 1.002 34 V HN 0.780 nan 8.190 nan 0.000 0.424 35 S N 2.916 118.434 115.700 -0.303 0.000 2.681 35 S HA 0.702 5.172 4.470 -0.000 0.000 0.299 35 S C -1.381 172.979 174.600 -0.400 0.000 1.113 35 S CA -0.509 57.568 58.200 -0.205 0.000 1.013 35 S CB 1.519 64.757 63.200 0.064 0.000 1.076 35 S HN 0.620 nan 8.310 nan 0.000 0.534 36 W N 0.877 122.093 121.300 -0.141 0.000 2.656 36 W HA 0.673 5.333 4.660 -0.000 0.000 0.327 36 W C -1.053 175.408 176.519 -0.096 0.000 1.041 36 W CA -0.465 56.837 57.345 -0.072 0.000 1.229 36 W CB 1.367 30.808 29.460 -0.032 0.000 1.397 36 W HN 0.292 nan 8.180 nan 0.000 0.479 37 V N 3.640 123.710 119.914 0.259 0.000 2.876 37 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 37 V C -0.478 175.781 176.094 0.274 0.000 1.085 37 V CA -1.358 61.084 62.300 0.237 0.000 0.945 37 V CB 2.119 34.088 31.823 0.243 0.000 1.017 37 V HN 0.584 nan 8.190 nan 0.000 0.428 38 R N 2.258 122.820 120.500 0.104 0.000 2.807 38 R HA 0.817 5.156 4.340 -0.000 0.000 0.276 38 R C -0.992 175.329 176.300 0.035 0.000 0.979 38 R CA -0.913 55.108 56.100 -0.132 0.000 0.928 38 R CB 2.056 31.994 30.300 -0.603 0.000 1.191 38 R HN 0.637 nan 8.270 nan 0.000 0.471 39 Q N 1.959 121.775 119.800 0.028 0.000 2.397 39 Q HA 0.406 4.745 4.340 -0.000 0.000 0.260 39 Q C -2.592 173.423 176.000 0.026 0.000 1.002 39 Q CA -2.147 53.711 55.803 0.091 0.000 0.716 39 Q CB 2.217 31.092 28.738 0.229 0.000 1.258 39 Q HN 0.461 nan 8.270 nan 0.000 0.477 40 P HA 0.093 nan 4.420 nan 0.000 0.270 40 P C -2.600 174.728 177.300 0.046 0.000 1.223 40 P CA -0.868 62.245 63.100 0.021 0.000 0.785 40 P CB 0.048 31.760 31.700 0.021 0.000 0.923 41 P HA -0.079 nan 4.420 nan 0.000 0.261 41 P C 0.698 178.034 177.300 0.059 0.000 1.183 41 P CA 1.118 64.258 63.100 0.066 0.000 0.761 41 P CB -0.136 31.614 31.700 0.083 0.000 0.785 42 G N 2.192 111.026 108.800 0.057 0.000 2.225 42 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.267 42 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.267 42 G C 0.134 175.060 174.900 0.044 0.000 1.024 42 G CA 0.358 45.488 45.100 0.049 0.000 0.784 42 G HN 0.620 nan 8.290 nan 0.000 0.507 43 K N -1.129 119.299 120.400 0.046 0.000 2.261 43 K HA 0.666 4.985 4.320 -0.000 0.000 0.242 43 K C 1.137 177.765 176.600 0.046 0.000 1.083 43 K CA -0.507 55.806 56.287 0.043 0.000 0.880 43 K CB 1.245 33.770 32.500 0.041 0.000 1.353 43 K HN 0.195 nan 8.250 nan 0.000 0.486 44 G N 0.346 109.173 108.800 0.045 0.000 2.504 44 G HA2 0.391 4.350 3.960 -0.000 0.000 0.257 44 G HA3 0.391 4.350 3.960 -0.000 0.000 0.257 44 G C -0.416 174.526 174.900 0.071 0.000 1.451 44 G CA -0.634 44.495 45.100 0.048 0.000 1.059 44 G HN 0.297 nan 8.290 nan 0.000 0.550 45 L N -0.341 120.934 121.223 0.087 0.000 2.343 45 L HA 0.505 4.845 4.340 -0.000 0.000 0.275 45 L C -0.268 176.695 176.870 0.155 0.000 1.056 45 L CA -0.392 54.532 54.840 0.140 0.000 0.804 45 L CB 1.573 43.734 42.059 0.171 0.000 1.203 45 L HN 0.477 nan 8.230 nan 0.000 0.440 46 E N 1.366 121.669 120.200 0.171 0.000 2.260 46 E HA 0.143 4.493 4.350 -0.000 0.000 0.266 46 E C -1.711 175.030 176.600 0.236 0.000 0.887 46 E CA -0.642 55.861 56.400 0.173 0.000 0.777 46 E CB 2.186 31.929 29.700 0.072 0.000 1.205 46 E HN 0.433 nan 8.360 nan 0.000 0.414 47 W N 5.477 126.856 121.300 0.133 0.000 2.266 47 W HA 0.209 4.869 4.660 -0.000 0.000 0.317 47 W C -0.315 176.313 176.519 0.181 0.000 1.310 47 W CA -0.105 57.326 57.345 0.143 0.000 1.207 47 W CB 0.497 30.035 29.460 0.130 0.000 1.199 47 W HN 0.630 nan 8.180 nan 0.000 0.544 48 L N 5.137 126.017 121.223 -0.571 0.000 2.269 48 L HA 0.529 4.869 4.340 -0.000 0.000 0.200 48 L C 1.280 177.592 176.870 -0.931 0.000 1.069 48 L CA 0.570 55.108 54.840 -0.503 0.000 0.804 48 L CB -0.732 41.234 42.059 -0.154 0.000 0.987 48 L HN 0.614 nan 8.230 nan 0.000 0.468 49 G N -0.932 107.110 108.800 -1.263 0.000 2.430 49 G HA2 0.453 4.412 3.960 -0.000 0.000 0.300 49 G HA3 0.453 4.412 3.960 -0.000 0.000 0.300 49 G C -2.237 172.454 174.900 -0.348 0.000 1.330 49 G CA -0.128 44.445 45.100 -0.879 0.000 0.813 49 G HN -0.192 nan 8.290 nan 0.000 0.487 50 V N -0.435 119.419 119.914 -0.100 0.000 3.120 50 V HA 0.829 4.949 4.120 -0.000 0.000 0.303 50 V C -1.578 174.304 176.094 -0.353 0.000 1.238 50 V CA -0.889 61.287 62.300 -0.207 0.000 1.008 50 V CB 1.974 33.572 31.823 -0.375 0.000 1.064 50 V HN 1.116 nan 8.190 nan 0.000 0.434 51 I N 5.008 125.367 120.570 -0.352 0.000 2.439 51 I HA 0.522 4.692 4.170 -0.000 0.000 0.285 51 I C -0.695 175.278 176.117 -0.240 0.000 1.021 51 I CA -0.386 60.782 61.300 -0.219 0.000 1.091 51 I CB 1.036 39.026 38.000 -0.016 0.000 1.242 51 I HN 0.809 nan 8.210 nan 0.000 0.439 52 W N 4.960 126.288 121.300 0.047 0.000 2.086 52 W HA 0.357 5.017 4.660 -0.000 0.000 0.355 52 W C 1.735 178.284 176.519 0.050 0.000 1.313 52 W CA -0.111 57.256 57.345 0.037 0.000 1.358 52 W CB 0.540 30.006 29.460 0.009 0.000 1.166 52 W HN 0.652 nan 8.180 nan 0.000 0.630 53 G N 0.565 109.603 108.800 0.398 0.000 2.469 53 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.220 53 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.220 53 G C 0.906 175.913 174.900 0.179 0.000 1.136 53 G CA 1.507 46.753 45.100 0.243 0.000 0.759 53 G HN 0.633 nan 8.290 nan 0.000 0.562 54 D N -0.845 119.661 120.400 0.176 0.000 2.319 54 D HA 0.278 4.918 4.640 -0.000 0.000 0.230 54 D C 1.649 178.025 176.300 0.127 0.000 1.094 54 D CA 0.553 54.627 54.000 0.124 0.000 0.856 54 D CB -0.435 40.416 40.800 0.086 0.000 0.915 54 D HN 0.515 nan 8.370 nan 0.000 0.517 55 G N 0.514 109.404 108.800 0.150 0.000 2.225 55 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 55 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 55 G C 0.256 175.230 174.900 0.124 0.000 0.988 55 G CA 0.075 45.250 45.100 0.124 0.000 0.625 55 G HN 0.665 nan 8.290 nan 0.000 0.527 56 N N 1.583 120.383 118.700 0.166 0.000 2.407 56 N HA 0.337 5.077 4.740 -0.000 0.000 0.250 56 N C 0.253 175.834 175.510 0.118 0.000 1.236 56 N CA 1.518 54.667 53.050 0.165 0.000 0.879 56 N CB 0.482 39.106 38.487 0.229 0.000 1.088 56 N HN 0.612 nan 8.380 nan 0.000 0.450 57 T N -0.311 114.246 114.554 0.005 0.000 2.887 57 T HA 0.576 4.925 4.350 -0.000 0.000 0.288 57 T C -0.701 173.818 174.700 -0.302 0.000 1.021 57 T CA -0.767 61.203 62.100 -0.216 0.000 1.000 57 T CB 1.667 70.332 68.868 -0.337 0.000 1.034 57 T HN 0.376 nan 8.240 nan 0.000 0.467 58 T N 2.254 116.551 114.554 -0.428 0.000 3.071 58 T HA 0.525 4.875 4.350 -0.000 0.000 0.311 58 T C -1.557 172.980 174.700 -0.272 0.000 1.042 58 T CA -0.566 61.404 62.100 -0.216 0.000 1.028 58 T CB 0.663 69.622 68.868 0.152 0.000 1.068 58 T HN 0.653 nan 8.240 nan 0.000 0.451 59 Y N 0.739 121.114 120.300 0.126 0.000 2.509 59 Y HA 0.464 5.014 4.550 -0.000 0.000 0.341 59 Y C 0.760 176.728 175.900 0.114 0.000 1.038 59 Y CA -1.412 56.685 58.100 -0.004 0.000 1.089 59 Y CB 0.955 39.409 38.460 -0.009 0.000 1.241 59 Y HN 0.579 nan 8.280 nan 0.000 0.468 60 H N 1.608 120.735 119.070 0.096 0.000 3.034 60 H HA -0.050 4.506 4.556 -0.000 0.000 0.324 60 H C 1.233 176.666 175.328 0.175 0.000 1.015 60 H CA 0.809 56.990 56.048 0.222 0.000 1.429 60 H CB 1.384 31.227 29.762 0.134 0.000 1.429 60 H HN 0.942 nan 8.280 nan 0.000 0.585 61 S N 3.711 119.551 115.700 0.232 0.000 2.400 61 S HA -0.273 4.196 4.470 -0.000 0.000 0.234 61 S C 2.159 176.912 174.600 0.256 0.000 1.049 61 S CA 1.186 59.516 58.200 0.215 0.000 1.039 61 S CB -0.473 62.797 63.200 0.117 0.000 0.856 61 S HN 0.676 nan 8.310 nan 0.000 0.465 62 A N 0.906 123.971 122.820 0.408 0.000 2.119 62 A HA 0.356 4.675 4.320 -0.000 0.000 0.217 62 A C 1.984 179.610 177.584 0.071 0.000 1.153 62 A CA 0.913 53.055 52.037 0.175 0.000 0.692 62 A CB -0.488 18.558 19.000 0.076 0.000 0.799 62 A HN 0.607 nan 8.150 nan 0.000 0.458 63 L N -0.948 120.329 121.223 0.090 0.000 2.808 63 L HA 0.275 4.615 4.340 -0.000 0.000 0.246 63 L C 1.497 178.341 176.870 -0.043 0.000 1.153 63 L CA -0.166 54.669 54.840 -0.008 0.000 0.956 63 L CB -0.019 42.014 42.059 -0.045 0.000 1.270 63 L HN 0.265 nan 8.230 nan 0.000 0.528 64 I N 0.524 121.119 120.570 0.041 0.000 2.248 64 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 64 I C 2.494 178.589 176.117 -0.036 0.000 1.107 64 I CA 2.051 63.376 61.300 0.042 0.000 1.373 64 I CB -0.107 37.956 38.000 0.106 0.000 1.055 64 I HN 0.413 nan 8.210 nan 0.000 0.418 65 S N 0.208 115.891 115.700 -0.028 0.000 2.562 65 S HA 0.066 4.536 4.470 -0.000 0.000 0.221 65 S C 1.621 176.180 174.600 -0.070 0.000 0.975 65 S CA 0.001 58.179 58.200 -0.037 0.000 0.918 65 S CB 0.009 63.202 63.200 -0.012 0.000 0.772 65 S HN 0.475 nan 8.310 nan 0.000 0.531 66 R N -0.861 119.574 120.500 -0.109 0.000 2.576 66 R HA 0.449 4.789 4.340 -0.000 0.000 0.237 66 R C -0.553 175.631 176.300 -0.192 0.000 0.917 66 R CA -0.321 55.708 56.100 -0.118 0.000 1.002 66 R CB 0.139 30.391 30.300 -0.079 0.000 1.428 66 R HN 0.308 nan 8.270 nan 0.000 0.603 67 L N 0.989 122.032 121.223 -0.300 0.000 2.325 67 L HA 0.542 4.882 4.340 -0.000 0.000 0.279 67 L C -0.657 175.791 176.870 -0.704 0.000 1.054 67 L CA -0.107 54.466 54.840 -0.444 0.000 0.804 67 L CB 1.957 43.752 42.059 -0.440 0.000 1.200 67 L HN -0.037 nan 8.230 nan 0.000 0.436 68 S N 5.439 120.860 115.700 -0.465 0.000 2.575 68 S HA 0.742 5.212 4.470 -0.000 0.000 0.278 68 S C -1.102 173.481 174.600 -0.028 0.000 1.139 68 S CA -0.619 57.414 58.200 -0.278 0.000 0.954 68 S CB 0.690 63.814 63.200 -0.127 0.000 1.054 68 S HN 0.537 nan 8.310 nan 0.000 0.483 69 I N 3.965 124.698 120.570 0.272 0.000 2.498 69 I HA 0.545 4.715 4.170 -0.000 0.000 0.290 69 I C -0.114 176.167 176.117 0.272 0.000 1.032 69 I CA -0.412 61.062 61.300 0.289 0.000 1.073 69 I CB 2.296 40.530 38.000 0.391 0.000 1.251 69 I HN 0.793 nan 8.210 nan 0.000 0.426 70 S N 5.199 121.068 115.700 0.281 0.000 2.720 70 S HA 0.875 5.345 4.470 -0.000 0.000 0.287 70 S C -0.947 173.834 174.600 0.302 0.000 1.168 70 S CA -0.872 57.500 58.200 0.286 0.000 0.832 70 S CB 2.783 66.158 63.200 0.291 0.000 1.166 70 S HN 0.731 nan 8.310 nan 0.000 0.493 71 K N -0.728 119.836 120.400 0.274 0.000 2.556 71 K HA 0.689 5.009 4.320 -0.000 0.000 0.289 71 K C -2.315 174.411 176.600 0.210 0.000 1.040 71 K CA -0.830 55.504 56.287 0.078 0.000 0.894 71 K CB 1.107 33.604 32.500 -0.006 0.000 1.547 71 K HN 0.492 nan 8.250 nan 0.000 0.417 72 D N 0.078 120.524 120.400 0.077 0.000 2.386 72 D HA 0.259 4.898 4.640 -0.000 0.000 0.247 72 D C -0.438 175.886 176.300 0.039 0.000 1.336 72 D CA -0.415 53.663 54.000 0.129 0.000 0.976 72 D CB 1.042 41.980 40.800 0.230 0.000 1.257 72 D HN 0.593 nan 8.370 nan 0.000 0.570 73 N N 1.046 119.774 118.700 0.047 0.000 2.149 73 N HA -0.176 4.563 4.740 -0.000 0.000 0.188 73 N C 1.778 177.295 175.510 0.013 0.000 1.019 73 N CA 1.506 54.574 53.050 0.030 0.000 0.857 73 N CB -0.002 38.515 38.487 0.050 0.000 0.997 73 N HN 0.541 nan 8.380 nan 0.000 0.426 74 S N 0.690 116.406 115.700 0.025 0.000 2.402 74 S HA 0.005 4.475 4.470 -0.000 0.000 0.229 74 S C 1.642 176.243 174.600 0.002 0.000 1.021 74 S CA 0.546 58.755 58.200 0.015 0.000 0.974 74 S CB -0.090 63.126 63.200 0.026 0.000 0.800 74 S HN 0.251 nan 8.310 nan 0.000 0.484 75 R N 0.838 121.344 120.500 0.010 0.000 2.359 75 R HA 0.309 4.649 4.340 -0.000 0.000 0.231 75 R C -0.027 176.244 176.300 -0.049 0.000 0.913 75 R CA 0.420 56.519 56.100 -0.000 0.000 1.075 75 R CB -0.048 30.281 30.300 0.049 0.000 1.087 75 R HN 0.373 nan 8.270 nan 0.000 0.515 76 S N 1.491 117.144 115.700 -0.078 0.000 3.614 76 S HA -0.183 4.287 4.470 -0.000 0.000 0.360 76 S C -0.396 174.099 174.600 -0.175 0.000 1.023 76 S CA 0.956 59.069 58.200 -0.144 0.000 1.114 76 S CB -1.020 62.068 63.200 -0.188 0.000 0.907 76 S HN 0.475 nan 8.310 nan 0.000 0.470 77 Q N -0.472 119.211 119.800 -0.196 0.000 2.375 77 Q HA 0.721 5.061 4.340 -0.000 0.000 0.271 77 Q C -0.679 174.957 176.000 -0.606 0.000 1.074 77 Q CA -0.866 54.728 55.803 -0.349 0.000 0.808 77 Q CB 2.414 30.967 28.738 -0.307 0.000 1.327 77 Q HN 0.201 nan 8.270 nan 0.000 0.441 78 V N 2.339 121.906 119.914 -0.578 0.000 2.680 78 V HA 0.578 4.698 4.120 -0.000 0.000 0.309 78 V C -1.090 174.753 176.094 -0.417 0.000 1.052 78 V CA -0.707 61.326 62.300 -0.445 0.000 0.908 78 V CB 1.260 33.032 31.823 -0.086 0.000 1.001 78 V HN 0.579 nan 8.190 nan 0.000 0.431 79 F N 4.358 124.458 119.950 0.251 0.000 2.508 79 F HA 0.657 5.184 4.527 -0.000 0.000 0.325 79 F C -0.256 175.554 175.800 0.017 0.000 1.090 79 F CA -0.879 57.207 58.000 0.143 0.000 0.945 79 F CB 1.713 40.740 39.000 0.046 0.000 1.156 79 F HN 0.233 nan 8.300 nan 0.000 0.463 80 L N 3.503 124.648 121.223 -0.129 0.000 2.346 80 L HA 0.648 4.988 4.340 -0.000 0.000 0.276 80 L C -1.530 175.127 176.870 -0.355 0.000 1.006 80 L CA -0.594 53.908 54.840 -0.563 0.000 0.817 80 L CB 1.774 42.879 42.059 -1.592 0.000 1.272 80 L HN 0.769 nan 8.230 nan 0.000 0.421 81 K N 5.708 125.931 120.400 -0.295 0.000 2.601 81 K HA 0.503 4.823 4.320 -0.000 0.000 0.249 81 K C -1.606 174.852 176.600 -0.236 0.000 0.966 81 K CA -0.635 55.514 56.287 -0.229 0.000 0.827 81 K CB 2.660 35.070 32.500 -0.150 0.000 1.178 81 K HN 0.414 nan 8.250 nan 0.000 0.437 82 L N 3.078 124.166 121.223 -0.226 0.000 2.349 82 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 82 L C -0.996 175.799 176.870 -0.126 0.000 0.996 82 L CA -0.273 54.460 54.840 -0.179 0.000 0.825 82 L CB 1.169 43.124 42.059 -0.174 0.000 1.243 82 L HN 0.532 nan 8.230 nan 0.000 0.412 83 N N 1.492 120.133 118.700 -0.098 0.000 2.478 83 N HA 0.369 5.109 4.740 -0.000 0.000 0.275 83 N C -0.152 175.347 175.510 -0.017 0.000 1.221 83 N CA 0.372 53.385 53.050 -0.062 0.000 0.979 83 N CB 1.315 39.765 38.487 -0.062 0.000 1.202 83 N HN 0.651 nan 8.380 nan 0.000 0.564 84 S N -1.154 114.544 115.700 -0.003 0.000 3.447 84 S HA -0.200 4.269 4.470 -0.000 0.000 0.371 84 S C 0.277 174.955 174.600 0.130 0.000 0.951 84 S CA 0.251 58.477 58.200 0.043 0.000 1.269 84 S CB -2.266 60.979 63.200 0.075 0.000 0.919 84 S HN 0.430 nan 8.310 nan 0.000 0.516 85 L N 0.936 122.196 121.223 0.061 0.000 2.474 85 L HA 0.531 4.871 4.340 -0.000 0.000 0.259 85 L C 1.120 178.070 176.870 0.133 0.000 1.232 85 L CA -0.023 54.886 54.840 0.116 0.000 0.821 85 L CB 0.147 42.221 42.059 0.025 0.000 1.108 85 L HN 0.580 nan 8.230 nan 0.000 0.495 86 H N -2.178 116.897 119.070 0.009 0.000 2.990 86 H HA 0.123 4.679 4.556 -0.000 0.000 0.343 86 H C 0.294 175.641 175.328 0.033 0.000 1.270 86 H CA -0.303 55.755 56.048 0.016 0.000 1.118 86 H CB 1.547 31.317 29.762 0.013 0.000 1.861 86 H HN 0.500 nan 8.280 nan 0.000 0.544 87 T N -0.502 114.142 114.554 0.150 0.000 2.833 87 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 87 T C 1.000 175.773 174.700 0.121 0.000 1.054 87 T CA 1.899 64.067 62.100 0.114 0.000 1.135 87 T CB -0.409 68.511 68.868 0.087 0.000 0.869 87 T HN 0.710 nan 8.240 nan 0.000 0.466 88 D N 0.195 120.671 120.400 0.127 0.000 2.378 88 D HA -0.031 4.609 4.640 -0.000 0.000 0.227 88 D C 1.124 177.477 176.300 0.088 0.000 1.012 88 D CA 0.377 54.430 54.000 0.088 0.000 0.905 88 D CB -0.389 40.444 40.800 0.054 0.000 0.895 88 D HN 0.360 nan 8.370 nan 0.000 0.532 89 D N -0.204 120.270 120.400 0.125 0.000 2.349 89 D HA 0.004 4.644 4.640 -0.000 0.000 0.214 89 D C 0.011 176.436 176.300 0.208 0.000 1.063 89 D CA 0.231 54.324 54.000 0.154 0.000 0.847 89 D CB 0.213 41.108 40.800 0.158 0.000 0.933 89 D HN 0.105 nan 8.370 nan 0.000 0.513 90 T N 1.456 116.105 114.554 0.159 0.000 2.902 90 T HA 0.421 4.771 4.350 -0.000 0.000 0.301 90 T C 0.243 175.031 174.700 0.146 0.000 1.012 90 T CA 0.147 62.347 62.100 0.166 0.000 1.151 90 T CB 1.017 69.966 68.868 0.136 0.000 0.946 90 T HN 0.187 nan 8.240 nan 0.000 0.542 91 A N 2.943 125.869 122.820 0.177 0.000 2.441 91 A HA 0.560 4.879 4.320 -0.000 0.000 0.295 91 A C -0.463 177.172 177.584 0.084 0.000 0.992 91 A CA -1.003 51.065 52.037 0.050 0.000 0.603 91 A CB 0.546 19.453 19.000 -0.156 0.000 1.385 91 A HN 0.570 nan 8.150 nan 0.000 0.470 92 T N 1.393 115.936 114.554 -0.020 0.000 2.771 92 T HA 0.577 4.926 4.350 -0.000 0.000 0.291 92 T C -1.225 173.388 174.700 -0.146 0.000 0.954 92 T CA 0.592 62.655 62.100 -0.061 0.000 1.045 92 T CB -0.095 68.686 68.868 -0.144 0.000 0.917 92 T HN 0.335 nan 8.240 nan 0.000 0.484 93 Y N 2.410 122.642 120.300 -0.113 0.000 2.341 93 Y HA 0.505 5.055 4.550 -0.000 0.000 0.337 93 Y C -0.355 175.575 175.900 0.051 0.000 1.014 93 Y CA -0.939 57.202 58.100 0.067 0.000 1.111 93 Y CB 0.948 39.485 38.460 0.128 0.000 1.194 93 Y HN 0.581 nan 8.280 nan 0.000 0.462 94 Y N 1.479 122.029 120.300 0.417 0.000 2.485 94 Y HA 0.600 5.150 4.550 -0.000 0.000 0.345 94 Y C -0.059 175.854 175.900 0.021 0.000 0.998 94 Y CA -1.352 56.921 58.100 0.288 0.000 1.059 94 Y CB 1.497 40.186 38.460 0.381 0.000 1.234 94 Y HN 0.683 nan 8.280 nan 0.000 0.461 95 c N 0.538 119.051 118.600 -0.145 0.000 2.493 95 c HA 1.027 5.597 4.570 -0.000 0.000 0.326 95 c C -0.285 173.537 174.090 -0.447 0.000 1.200 95 c CA -0.875 54.998 56.329 -0.759 0.000 1.739 95 c CB 0.427 42.174 42.510 -1.271 0.000 2.300 95 c HN 1.037 nan 8.230 nan 0.000 0.500 96 A N 1.705 124.204 122.820 -0.536 0.000 2.488 96 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 96 A C -0.080 177.338 177.584 -0.276 0.000 1.044 96 A CA 0.245 51.989 52.037 -0.488 0.000 0.693 96 A CB 0.858 19.204 19.000 -1.091 0.000 1.272 96 A HN 2.007 nan 8.150 nan 0.000 0.402 97 G N 0.729 109.477 108.800 -0.086 0.000 2.432 97 G HA2 0.473 4.433 3.960 -0.000 0.000 0.257 97 G HA3 0.473 4.433 3.960 -0.000 0.000 0.257 97 G C -0.437 174.483 174.900 0.034 0.000 1.238 97 G CA -0.436 44.644 45.100 -0.034 0.000 0.838 97 G HN 0.790 nan 8.290 nan 0.000 0.547 98 N N 0.457 119.224 118.700 0.110 0.000 2.354 98 N HA 0.468 5.208 4.740 -0.000 0.000 0.287 98 N C -0.696 174.801 175.510 -0.021 0.000 1.016 98 N CA -0.734 52.359 53.050 0.070 0.000 0.871 98 N CB 2.333 40.865 38.487 0.074 0.000 1.299 98 N HN 0.609 nan 8.380 nan 0.000 0.482 99 Y N 0.980 121.090 120.300 -0.317 0.000 3.260 99 Y HA 0.260 4.810 4.550 -0.000 0.000 0.202 99 Y C 0.349 175.974 175.900 -0.459 0.000 0.962 99 Y CA 0.373 58.097 58.100 -0.626 0.000 1.582 99 Y CB 0.289 38.113 38.460 -1.060 0.000 1.478 99 Y HN 0.588 nan 8.280 nan 0.000 0.384 100 Y N -0.204 120.072 120.300 -0.040 0.000 2.507 100 Y HA 0.453 5.003 4.550 -0.000 0.000 0.263 100 Y C 1.370 177.237 175.900 -0.054 0.000 1.093 100 Y CA 0.508 58.562 58.100 -0.078 0.000 1.285 100 Y CB 1.347 39.805 38.460 -0.004 0.000 1.115 100 Y HN 0.273 nan 8.280 nan 0.000 0.533 101 G N -0.550 108.316 108.800 0.110 0.000 2.927 101 G HA2 0.158 4.118 3.960 -0.000 0.000 0.111 101 G HA3 0.158 4.118 3.960 -0.000 0.000 0.111 101 G C -0.976 173.944 174.900 0.033 0.000 1.198 101 G CA -0.697 44.442 45.100 0.065 0.000 1.382 101 G HN -0.098 nan 8.290 nan 0.000 0.663 102 M N 2.318 121.944 119.600 0.043 0.000 2.741 102 M HA 0.324 4.804 4.480 -0.000 0.000 0.283 102 M C 0.142 176.457 176.300 0.026 0.000 1.176 102 M CA -0.228 55.028 55.300 -0.072 0.000 1.139 102 M CB 1.118 33.630 32.600 -0.147 0.000 1.234 102 M HN 0.405 nan 8.290 nan 0.000 0.497 103 D N 1.065 121.445 120.400 -0.034 0.000 2.123 103 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 103 D C -0.623 175.389 176.300 -0.480 0.000 0.992 103 D CA 1.927 55.803 54.000 -0.206 0.000 0.833 103 D CB 0.068 40.777 40.800 -0.151 0.000 0.954 103 D HN 0.353 nan 8.370 nan 0.000 0.455 104 Y N -2.001 118.371 120.300 0.119 0.000 2.457 104 Y HA 0.435 4.984 4.550 -0.000 0.000 0.343 104 Y C -0.949 175.037 175.900 0.143 0.000 0.994 104 Y CA -1.289 56.924 58.100 0.189 0.000 1.031 104 Y CB 1.265 39.801 38.460 0.126 0.000 1.246 104 Y HN -0.208 nan 8.280 nan 0.000 0.449 105 W N 1.039 122.443 121.300 0.173 0.000 2.689 105 W HA 0.719 5.379 4.660 -0.000 0.000 0.340 105 W C 0.390 176.995 176.519 0.144 0.000 1.060 105 W CA -1.155 56.256 57.345 0.111 0.000 1.218 105 W CB 1.614 31.087 29.460 0.021 0.000 1.410 105 W HN 0.704 nan 8.180 nan 0.000 0.528 106 G N 0.517 109.538 108.800 0.368 0.000 2.562 106 G HA2 0.256 4.216 3.960 -0.000 0.000 0.275 106 G HA3 0.256 4.216 3.960 -0.000 0.000 0.275 106 G C 0.545 175.682 174.900 0.395 0.000 1.196 106 G CA -0.534 44.734 45.100 0.280 0.000 0.908 106 G HN 0.650 nan 8.290 nan 0.000 0.524 107 Q N -0.232 119.724 119.800 0.260 0.000 2.364 107 Q HA 0.252 4.592 4.340 -0.000 0.000 0.207 107 Q C 1.087 177.222 176.000 0.225 0.000 0.970 107 Q CA 0.479 56.430 55.803 0.246 0.000 0.888 107 Q CB -0.234 28.585 28.738 0.134 0.000 0.951 107 Q HN 1.396 nan 8.270 nan 0.000 0.469 108 G N 0.932 109.816 108.800 0.140 0.000 2.716 108 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 108 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 108 G C -0.347 174.478 174.900 -0.124 0.000 1.337 108 G CA -0.283 44.672 45.100 -0.242 0.000 0.829 108 G HN 0.599 nan 8.290 nan 0.000 0.599 109 T N -1.724 112.778 114.554 -0.087 0.000 2.881 109 T HA 0.731 5.080 4.350 -0.000 0.000 0.290 109 T C 0.125 174.831 174.700 0.010 0.000 1.000 109 T CA 0.247 62.340 62.100 -0.010 0.000 0.978 109 T CB 1.954 70.847 68.868 0.041 0.000 0.997 109 T HN 1.793 nan 8.240 nan 0.000 0.443 110 S N 1.787 117.486 115.700 -0.002 0.000 2.528 110 S HA 0.524 4.994 4.470 -0.000 0.000 0.277 110 S C -0.341 174.287 174.600 0.046 0.000 1.297 110 S CA -0.524 57.690 58.200 0.025 0.000 1.052 110 S CB -0.037 63.159 63.200 -0.007 0.000 0.917 110 S HN 0.674 nan 8.310 nan 0.000 0.492 111 V N 5.546 125.526 119.914 0.111 0.000 2.407 111 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 111 V C -0.155 175.996 176.094 0.094 0.000 1.018 111 V CA -0.693 61.655 62.300 0.080 0.000 0.842 111 V CB 1.868 33.728 31.823 0.061 0.000 0.996 111 V HN 0.947 nan 8.190 nan 0.000 0.426 112 T N 4.625 119.207 114.554 0.047 0.000 2.749 112 T HA 0.456 4.805 4.350 -0.000 0.000 0.287 112 T C -0.166 174.588 174.700 0.090 0.000 0.970 112 T CA -0.328 61.815 62.100 0.072 0.000 0.980 112 T CB 1.388 70.259 68.868 0.005 0.000 0.924 112 T HN 0.312 nan 8.240 nan 0.000 0.456 113 V N 3.694 123.678 119.914 0.116 0.000 2.294 113 V HA 0.645 4.765 4.120 -0.000 0.000 0.272 113 V C 0.165 176.334 176.094 0.126 0.000 1.027 113 V CA -0.281 62.078 62.300 0.099 0.000 0.823 113 V CB 0.653 32.528 31.823 0.086 0.000 1.030 113 V HN 0.927 nan 8.190 nan 0.000 0.457 114 S N 2.766 118.555 115.700 0.149 0.000 2.570 114 S HA 0.440 4.910 4.470 -0.000 0.000 0.270 114 S C 0.725 175.385 174.600 0.100 0.000 1.149 114 S CA -0.226 58.063 58.200 0.148 0.000 0.837 114 S CB 2.397 65.769 63.200 0.287 0.000 1.124 114 S HN 0.481 nan 8.310 nan 0.000 0.465 115 S N 1.320 117.034 115.700 0.024 0.000 2.528 115 S HA 0.337 4.807 4.470 -0.000 0.000 0.219 115 S C 0.931 175.511 174.600 -0.033 0.000 0.985 115 S CA 0.331 58.528 58.200 -0.005 0.000 0.914 115 S CB -0.219 62.961 63.200 -0.034 0.000 0.776 115 S HN 0.972 nan 8.310 nan 0.000 0.526 116 A N 2.120 124.874 122.820 -0.111 0.000 2.547 116 A HA 0.167 4.487 4.320 -0.000 0.000 0.233 116 A C 0.383 177.925 177.584 -0.069 0.000 1.067 116 A CA 0.274 52.133 52.037 -0.296 0.000 0.763 116 A CB 0.196 18.587 19.000 -1.014 0.000 1.007 116 A HN 0.181 nan 8.150 nan 0.000 0.506 117 E N 0.868 121.032 120.200 -0.060 0.000 2.204 117 E HA 0.266 4.616 4.350 -0.000 0.000 0.276 117 E C -0.300 176.423 176.600 0.204 0.000 0.974 117 E CA -0.326 56.122 56.400 0.080 0.000 0.815 117 E CB 1.263 30.983 29.700 0.033 0.000 1.119 117 E HN 0.616 nan 8.360 nan 0.000 0.393 118 T N 2.825 117.532 114.554 0.255 0.000 2.778 118 T HA 0.076 4.426 4.350 -0.000 0.000 0.282 118 T C -0.099 174.751 174.700 0.250 0.000 0.983 118 T CA 0.677 62.956 62.100 0.298 0.000 1.193 118 T CB -0.060 68.914 68.868 0.176 0.000 0.938 118 T HN 0.234 nan 8.240 nan 0.000 0.523 119 T N 3.295 118.047 114.554 0.330 0.000 2.824 119 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 119 T C 0.403 175.278 174.700 0.292 0.000 0.993 119 T CA -0.737 61.508 62.100 0.241 0.000 0.967 119 T CB 1.538 70.512 68.868 0.175 0.000 0.960 119 T HN 0.723 nan 8.240 nan 0.000 0.441 120 A N 4.907 127.859 122.820 0.219 0.000 2.386 120 A HA 0.643 4.963 4.320 -0.000 0.000 0.246 120 A C -2.246 175.405 177.584 0.112 0.000 1.089 120 A CA -1.037 51.129 52.037 0.216 0.000 0.790 120 A CB -0.220 18.861 19.000 0.134 0.000 1.042 120 A HN 0.569 nan 8.150 nan 0.000 0.497 121 P HA 0.362 nan 4.420 nan 0.000 0.292 121 P C -0.959 176.296 177.300 -0.074 0.000 1.300 121 P CA -0.509 62.595 63.100 0.006 0.000 0.900 121 P CB 1.752 33.409 31.700 -0.072 0.000 1.139 122 S N 0.682 116.294 115.700 -0.147 0.000 2.438 122 S HA 0.323 4.793 4.470 -0.000 0.000 0.293 122 S C 0.107 174.342 174.600 -0.609 0.000 1.141 122 S CA -0.539 57.440 58.200 -0.369 0.000 1.080 122 S CB 0.412 63.357 63.200 -0.426 0.000 0.978 122 S HN 0.187 nan 8.310 nan 0.000 0.479 123 V N 5.229 124.850 119.914 -0.489 0.000 2.350 123 V HA 0.347 4.466 4.120 -0.000 0.000 0.276 123 V C -1.121 174.773 176.094 -0.334 0.000 1.028 123 V CA -0.603 61.479 62.300 -0.364 0.000 0.860 123 V CB -0.144 31.569 31.823 -0.183 0.000 0.990 123 V HN 0.719 nan 8.190 nan 0.000 0.453 124 Y N 3.532 123.849 120.300 0.028 0.000 2.360 124 Y HA 0.506 5.056 4.550 -0.000 0.000 0.337 124 Y C 0.637 176.565 175.900 0.047 0.000 1.039 124 Y CA -1.787 56.335 58.100 0.036 0.000 1.109 124 Y CB 1.344 39.827 38.460 0.039 0.000 1.201 124 Y HN 0.610 nan 8.280 nan 0.000 0.458 125 K N 3.013 123.547 120.400 0.224 0.000 2.249 125 K HA 0.595 4.915 4.320 -0.000 0.000 0.280 125 K C -1.215 175.477 176.600 0.153 0.000 1.033 125 K CA -0.370 56.018 56.287 0.169 0.000 0.946 125 K CB 0.806 33.398 32.500 0.153 0.000 1.005 125 K HN 0.634 nan 8.250 nan 0.000 0.469 126 L N 3.301 124.607 121.223 0.138 0.000 2.318 126 L HA 0.313 4.653 4.340 -0.000 0.000 0.277 126 L C -0.808 176.077 176.870 0.025 0.000 1.008 126 L CA -0.718 54.174 54.840 0.087 0.000 0.846 126 L CB 1.275 43.389 42.059 0.091 0.000 1.220 126 L HN 0.729 nan 8.230 nan 0.000 0.423 127 E N 3.453 123.672 120.200 0.031 0.000 2.212 127 E HA 0.508 4.858 4.350 -0.000 0.000 0.270 127 E C -2.374 174.233 176.600 0.012 0.000 0.956 127 E CA -1.778 54.625 56.400 0.005 0.000 0.825 127 E CB 0.942 30.727 29.700 0.141 0.000 1.167 127 E HN 0.264 nan 8.360 nan 0.000 0.400 128 P HA -0.026 nan 4.420 nan 0.000 0.271 128 P C -0.445 176.895 177.300 0.066 0.000 1.233 128 P CA -0.297 62.820 63.100 0.028 0.000 0.789 128 P CB 0.402 32.132 31.700 0.050 0.000 0.951 137 S N 1.128 116.840 115.700 0.020 0.000 2.546 137 S HA 0.871 5.341 4.470 -0.000 0.000 0.274 137 S C -0.755 173.852 174.600 0.011 0.000 1.121 137 S CA -0.212 57.996 58.200 0.014 0.000 0.887 137 S CB 1.951 65.148 63.200 -0.004 0.000 1.094 137 S HN 1.546 nan 8.310 nan 0.000 0.474 138 V N -0.915 119.000 119.914 0.001 0.000 2.914 138 V HA 0.895 5.015 4.120 -0.000 0.000 0.314 138 V C -0.518 175.509 176.094 -0.113 0.000 1.084 138 V CA -0.604 61.681 62.300 -0.024 0.000 0.963 138 V CB 1.525 33.370 31.823 0.036 0.000 1.025 138 V HN 0.944 nan 8.190 nan 0.000 0.432 139 T N 4.873 119.346 114.554 -0.136 0.000 2.792 139 T HA 0.747 5.097 4.350 -0.000 0.000 0.280 139 T C -0.756 173.785 174.700 -0.264 0.000 0.990 139 T CA -0.241 61.749 62.100 -0.183 0.000 0.960 139 T CB 1.096 69.907 68.868 -0.095 0.000 0.939 139 T HN 0.521 nan 8.240 nan 0.000 0.439 140 L N 2.373 123.367 121.223 -0.383 0.000 2.334 140 L HA 0.909 5.248 4.340 -0.000 0.000 0.270 140 L C 0.763 177.496 176.870 -0.228 0.000 1.018 140 L CA -0.358 54.238 54.840 -0.405 0.000 0.811 140 L CB 1.506 43.188 42.059 -0.628 0.000 1.271 140 L HN 0.818 nan 8.230 nan 0.000 0.443 141 G N -0.975 107.819 108.800 -0.009 0.000 2.733 141 G HA2 0.594 4.553 3.960 -0.000 0.000 0.288 141 G HA3 0.594 4.553 3.960 -0.000 0.000 0.288 141 G C -1.922 173.219 174.900 0.401 0.000 1.373 141 G CA -0.444 44.779 45.100 0.205 0.000 0.895 141 G HN 0.653 nan 8.290 nan 0.000 0.479 142 c N 0.763 119.595 118.600 0.385 0.000 2.599 142 c HA 0.646 5.216 4.570 -0.000 0.000 0.354 142 c C -1.093 173.093 174.090 0.161 0.000 1.092 142 c CA -0.727 55.735 56.329 0.221 0.000 1.280 142 c CB 0.017 42.543 42.510 0.026 0.000 1.829 142 c HN 0.775 nan 8.230 nan 0.000 0.454 143 L N 6.776 128.086 121.223 0.146 0.000 2.282 143 L HA 0.789 5.129 4.340 -0.000 0.000 0.288 143 L C -0.655 176.253 176.870 0.063 0.000 1.033 143 L CA 0.093 55.022 54.840 0.147 0.000 0.807 143 L CB 1.680 43.877 42.059 0.231 0.000 1.209 143 L HN 0.509 nan 8.230 nan 0.000 0.423 144 V N 5.938 125.895 119.914 0.071 0.000 2.305 144 V HA 0.455 4.574 4.120 -0.000 0.000 0.275 144 V C -0.264 175.919 176.094 0.150 0.000 1.020 144 V CA -0.676 61.648 62.300 0.040 0.000 0.811 144 V CB 0.837 32.685 31.823 0.042 0.000 1.031 144 V HN 0.846 nan 8.190 nan 0.000 0.439 145 K N 2.022 122.469 120.400 0.078 0.000 2.350 145 K HA 0.866 5.186 4.320 -0.000 0.000 0.241 145 K C 0.538 177.186 176.600 0.080 0.000 0.994 145 K CA -0.333 56.014 56.287 0.101 0.000 0.839 145 K CB 2.100 34.672 32.500 0.119 0.000 1.244 145 K HN 0.852 nan 8.250 nan 0.000 0.443 146 G N 0.926 109.738 108.800 0.020 0.000 2.256 146 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.272 146 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.272 146 G C -0.684 174.263 174.900 0.079 0.000 1.076 146 G CA 0.893 46.005 45.100 0.020 0.000 0.882 146 G HN 0.761 nan 8.290 nan 0.000 0.497 147 Y N -2.324 118.003 120.300 0.046 0.000 2.621 147 Y HA 0.905 5.455 4.550 -0.000 0.000 0.334 147 Y C -0.545 175.522 175.900 0.278 0.000 1.074 147 Y CA -3.379 54.725 58.100 0.008 0.000 1.149 147 Y CB 1.466 39.716 38.460 -0.350 0.000 1.302 147 Y HN 0.483 nan 8.280 nan 0.000 0.501 148 F N 2.103 122.282 119.950 0.381 0.000 2.680 148 F HA 0.515 5.042 4.527 -0.000 0.000 0.315 148 F C -3.068 173.027 175.800 0.491 0.000 1.099 148 F CA -1.632 56.621 58.000 0.422 0.000 1.033 148 F CB 2.111 41.225 39.000 0.189 0.000 1.285 148 F HN 0.494 nan 8.300 nan 0.000 0.457 149 P HA 0.285 nan 4.420 nan 0.000 0.314 149 P C -0.968 176.378 177.300 0.078 0.000 1.306 149 P CA -0.321 62.485 63.100 -0.489 0.000 0.782 149 P CB 1.391 32.697 31.700 -0.656 0.000 1.337 150 E N 0.266 120.382 120.200 -0.140 0.000 2.408 150 E HA 0.200 4.550 4.350 -0.000 0.000 0.259 150 E C -1.709 174.857 176.600 -0.058 0.000 1.110 150 E CA -0.736 55.579 56.400 -0.142 0.000 0.929 150 E CB -0.095 29.388 29.700 -0.362 0.000 0.971 150 E HN 0.440 nan 8.360 nan 0.000 0.438 151 P HA 0.416 nan 4.420 nan 0.000 0.321 151 P C -1.019 176.237 177.300 -0.073 0.000 1.277 151 P CA -0.548 62.513 63.100 -0.066 0.000 0.839 151 P CB 1.382 33.038 31.700 -0.074 0.000 1.352 152 V N -4.257 115.555 119.914 -0.170 0.000 3.078 152 V HA 0.855 4.975 4.120 -0.000 0.000 0.311 152 V C -0.569 175.437 176.094 -0.147 0.000 1.138 152 V CA -0.782 61.382 62.300 -0.228 0.000 1.007 152 V CB 1.188 32.689 31.823 -0.537 0.000 1.045 152 V HN 0.817 nan 8.190 nan 0.000 0.432 153 T N 1.120 115.595 114.554 -0.131 0.000 2.863 153 T HA 0.820 5.170 4.350 -0.000 0.000 0.285 153 T C -0.902 173.722 174.700 -0.127 0.000 1.009 153 T CA -0.564 61.473 62.100 -0.104 0.000 0.989 153 T CB 1.705 70.523 68.868 -0.083 0.000 1.004 153 T HN 1.219 nan 8.240 nan 0.000 0.455 154 L N 2.717 123.866 121.223 -0.123 0.000 2.455 154 L HA 0.817 5.157 4.340 -0.000 0.000 0.264 154 L C -0.771 175.988 176.870 -0.186 0.000 0.968 154 L CA -0.396 54.332 54.840 -0.186 0.000 0.827 154 L CB 2.256 44.204 42.059 -0.185 0.000 1.317 154 L HN 1.204 nan 8.230 nan 0.000 0.407 155 T N -1.095 113.292 114.554 -0.279 0.000 2.816 155 T HA 0.561 4.911 4.350 -0.000 0.000 0.299 155 T C -1.653 172.829 174.700 -0.364 0.000 1.230 155 T CA -0.628 61.356 62.100 -0.193 0.000 1.007 155 T CB 1.268 70.089 68.868 -0.078 0.000 1.289 155 T HN 0.538 nan 8.240 nan 0.000 0.508 156 W N 1.018 122.309 121.300 -0.015 0.000 2.471 156 W HA 0.579 5.238 4.660 -0.000 0.000 0.318 156 W C 0.033 176.551 176.519 -0.003 0.000 1.034 156 W CA -0.242 57.097 57.345 -0.010 0.000 1.224 156 W CB 0.967 30.415 29.460 -0.020 0.000 1.335 156 W HN 0.860 nan 8.180 nan 0.000 0.452 157 N N 1.921 120.738 118.700 0.195 0.000 2.727 157 N HA -0.244 4.495 4.740 -0.000 0.000 0.249 157 N C 0.300 175.855 175.510 0.075 0.000 1.048 157 N CA 1.589 54.717 53.050 0.129 0.000 0.714 157 N CB -1.611 36.964 38.487 0.147 0.000 0.959 157 N HN 0.498 nan 8.380 nan 0.000 0.544 158 S N -2.948 112.772 115.700 0.034 0.000 3.402 158 S HA -0.171 4.299 4.470 -0.000 0.000 0.329 158 S C 1.414 176.027 174.600 0.022 0.000 1.194 158 S CA 1.899 60.105 58.200 0.010 0.000 0.951 158 S CB -1.459 61.746 63.200 0.009 0.000 0.975 158 S HN 1.611 nan 8.310 nan 0.000 0.574 159 G N -0.602 108.227 108.800 0.047 0.000 2.218 159 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 159 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 159 G C 0.915 175.848 174.900 0.056 0.000 0.994 159 G CA 0.972 46.100 45.100 0.047 0.000 0.637 159 G HN 1.071 nan 8.290 nan 0.000 0.505 160 S N -0.389 115.348 115.700 0.062 0.000 2.359 160 S HA 0.074 4.544 4.470 -0.000 0.000 0.223 160 S C 1.275 175.910 174.600 0.059 0.000 1.039 160 S CA 1.278 59.511 58.200 0.057 0.000 1.042 160 S CB -0.225 63.013 63.200 0.063 0.000 0.915 160 S HN 0.540 nan 8.310 nan 0.000 0.439 161 L N 2.097 123.375 121.223 0.092 0.000 2.268 161 L HA 0.282 4.621 4.340 -0.000 0.000 0.289 161 L C 0.984 177.894 176.870 0.067 0.000 1.064 161 L CA -0.208 54.672 54.840 0.068 0.000 0.824 161 L CB 1.470 43.575 42.059 0.077 0.000 1.202 161 L HN 0.421 nan 8.230 nan 0.000 0.433 162 S N -0.331 115.380 115.700 0.018 0.000 2.613 162 S HA 0.044 4.514 4.470 -0.000 0.000 0.235 162 S C 0.849 175.421 174.600 -0.047 0.000 1.073 162 S CA -0.250 57.954 58.200 0.007 0.000 0.899 162 S CB 0.443 63.647 63.200 0.006 0.000 0.818 162 S HN 0.473 nan 8.310 nan 0.000 0.484 163 S N 0.792 116.456 115.700 -0.060 0.000 2.565 163 S HA 0.491 4.961 4.470 -0.000 0.000 0.276 163 S C 1.237 175.749 174.600 -0.147 0.000 1.326 163 S CA 0.543 58.688 58.200 -0.091 0.000 1.045 163 S CB 0.151 63.313 63.200 -0.063 0.000 0.918 163 S HN 1.614 nan 8.310 nan 0.000 0.505 164 G N 2.178 110.859 108.800 -0.198 0.000 2.148 164 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.254 164 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.254 164 G C -0.024 174.653 174.900 -0.370 0.000 0.981 164 G CA 0.201 45.149 45.100 -0.254 0.000 0.670 164 G HN 0.992 nan 8.290 nan 0.000 0.528 165 V N 1.731 121.413 119.914 -0.387 0.000 2.472 165 V HA 0.656 4.776 4.120 -0.000 0.000 0.290 165 V C -0.058 175.751 176.094 -0.477 0.000 1.037 165 V CA -0.790 61.311 62.300 -0.332 0.000 0.908 165 V CB 1.687 33.450 31.823 -0.102 0.000 0.985 165 V HN 0.352 nan 8.190 nan 0.000 0.454 166 H N 1.941 120.972 119.070 -0.066 0.000 3.013 166 H HA 0.382 4.938 4.556 -0.000 0.000 0.326 166 H C -0.633 174.527 175.328 -0.280 0.000 0.973 166 H CA -0.405 55.495 56.048 -0.246 0.000 1.369 166 H CB 1.935 31.531 29.762 -0.277 0.000 1.598 166 H HN 0.543 nan 8.280 nan 0.000 0.518 167 T N 5.003 119.448 114.554 -0.182 0.000 2.756 167 T HA 0.333 4.683 4.350 -0.000 0.000 0.290 167 T C 0.172 174.741 174.700 -0.219 0.000 0.985 167 T CA -0.498 61.572 62.100 -0.049 0.000 0.955 167 T CB 0.083 68.979 68.868 0.046 0.000 0.930 167 T HN 0.146 nan 8.240 nan 0.000 0.451 168 F N 3.645 123.663 119.950 0.113 0.000 2.375 168 F HA 0.421 4.948 4.527 -0.000 0.000 0.333 168 F C -1.788 174.056 175.800 0.074 0.000 1.104 168 F CA -2.669 55.382 58.000 0.084 0.000 1.149 168 F CB -0.058 38.988 39.000 0.077 0.000 1.190 168 F HN 0.318 nan 8.300 nan 0.000 0.533 169 P HA 0.138 nan 4.420 nan 0.000 0.266 169 P C -0.812 176.584 177.300 0.161 0.000 1.195 169 P CA -0.203 62.980 63.100 0.138 0.000 0.768 169 P CB 0.490 32.257 31.700 0.111 0.000 0.838 170 A N 2.868 125.762 122.820 0.124 0.000 2.445 170 A HA 0.358 4.677 4.320 -0.000 0.000 0.242 170 A C -0.156 177.540 177.584 0.186 0.000 1.075 170 A CA 0.024 52.150 52.037 0.147 0.000 0.777 170 A CB 0.002 19.036 19.000 0.055 0.000 1.013 170 A HN 0.382 nan 8.150 nan 0.000 0.493 171 V N 2.796 122.833 119.914 0.205 0.000 2.604 171 V HA 0.452 4.572 4.120 -0.000 0.000 0.305 171 V C -0.437 175.762 176.094 0.175 0.000 1.043 171 V CA -0.573 61.834 62.300 0.177 0.000 0.888 171 V CB 1.489 33.370 31.823 0.097 0.000 0.995 171 V HN 0.840 nan 8.190 nan 0.000 0.429 172 L N 5.024 126.308 121.223 0.102 0.000 2.307 172 L HA 0.730 5.070 4.340 -0.000 0.000 0.284 172 L C -0.354 176.442 176.870 -0.124 0.000 1.023 172 L CA 0.385 55.129 54.840 -0.159 0.000 0.810 172 L CB 1.516 43.383 42.059 -0.319 0.000 1.231 172 L HN 0.892 nan 8.230 nan 0.000 0.423 173 Q N 2.528 122.227 119.800 -0.168 0.000 2.320 173 Q HA 0.485 4.825 4.340 -0.000 0.000 0.272 173 Q C -0.273 175.640 176.000 -0.144 0.000 1.023 173 Q CA -0.216 55.517 55.803 -0.116 0.000 0.855 173 Q CB 1.490 30.186 28.738 -0.070 0.000 1.367 173 Q HN 0.845 nan 8.270 nan 0.000 0.406 174 S N 1.433 117.057 115.700 -0.126 0.000 3.614 174 S HA -0.275 4.195 4.470 -0.000 0.000 0.360 174 S C 0.053 174.533 174.600 -0.201 0.000 1.023 174 S CA 1.153 59.272 58.200 -0.135 0.000 1.114 174 S CB -1.962 61.177 63.200 -0.102 0.000 0.907 174 S HN 1.055 nan 8.310 nan 0.000 0.470 175 D N -0.756 119.486 120.400 -0.262 0.000 3.012 175 D HA -0.180 4.460 4.640 -0.000 0.000 0.222 175 D C -0.153 175.865 176.300 -0.470 0.000 1.167 175 D CA 1.655 55.399 54.000 -0.427 0.000 0.854 175 D CB -1.163 39.360 40.800 -0.461 0.000 1.107 175 D HN 0.782 nan 8.370 nan 0.000 0.421 176 L N 0.063 121.081 121.223 -0.342 0.000 2.408 176 L HA 0.426 4.766 4.340 -0.000 0.000 0.268 176 L C -0.384 176.276 176.870 -0.350 0.000 0.986 176 L CA -0.957 53.726 54.840 -0.261 0.000 0.820 176 L CB 1.583 43.547 42.059 -0.158 0.000 1.303 176 L HN -0.211 nan 8.230 nan 0.000 0.411 177 Y N 0.634 120.737 120.300 -0.328 0.000 2.334 177 Y HA 0.496 5.046 4.550 -0.000 0.000 0.328 177 Y C 0.356 175.894 175.900 -0.602 0.000 1.130 177 Y CA -0.402 57.353 58.100 -0.576 0.000 1.163 177 Y CB 2.096 39.902 38.460 -1.091 0.000 1.207 177 Y HN 0.361 nan 8.280 nan 0.000 0.471 178 T N 5.105 119.608 114.554 -0.084 0.000 2.879 178 T HA 0.553 4.903 4.350 -0.000 0.000 0.290 178 T C -1.283 173.495 174.700 0.130 0.000 0.993 178 T CA -0.607 61.508 62.100 0.025 0.000 0.975 178 T CB 0.775 69.665 68.868 0.037 0.000 0.981 178 T HN 0.531 nan 8.240 nan 0.000 0.439 179 L N 3.028 124.383 121.223 0.219 0.000 2.354 179 L HA 0.916 5.256 4.340 -0.000 0.000 0.264 179 L C -0.567 176.419 176.870 0.194 0.000 1.008 179 L CA -0.382 54.594 54.840 0.228 0.000 0.819 179 L CB 1.948 44.173 42.059 0.278 0.000 1.339 179 L HN 0.784 nan 8.230 nan 0.000 0.420 180 S N 1.491 117.331 115.700 0.232 0.000 2.618 180 S HA 0.829 5.299 4.470 -0.000 0.000 0.277 180 S C -0.994 173.860 174.600 0.424 0.000 1.138 180 S CA -0.645 57.702 58.200 0.246 0.000 0.844 180 S CB 1.803 65.079 63.200 0.127 0.000 1.127 180 S HN 0.750 nan 8.310 nan 0.000 0.474 181 S N 0.411 116.370 115.700 0.432 0.000 2.533 181 S HA 0.783 5.253 4.470 -0.000 0.000 0.271 181 S C -1.072 173.873 174.600 0.575 0.000 1.143 181 S CA -0.235 58.295 58.200 0.549 0.000 0.891 181 S CB 1.367 64.859 63.200 0.487 0.000 1.105 181 S HN 1.650 nan 8.310 nan 0.000 0.468 182 S N 2.003 117.981 115.700 0.463 0.000 2.599 182 S HA 0.885 5.355 4.470 -0.000 0.000 0.294 182 S C -1.123 173.356 174.600 -0.202 0.000 1.094 182 S CA -0.761 57.541 58.200 0.169 0.000 0.931 182 S CB 1.624 64.964 63.200 0.232 0.000 1.093 182 S HN 1.240 nan 8.310 nan 0.000 0.488 183 V N 1.492 121.077 119.914 -0.548 0.000 2.668 183 V HA 0.661 4.781 4.120 -0.000 0.000 0.304 183 V C -1.177 174.638 176.094 -0.465 0.000 1.071 183 V CA -0.086 61.775 62.300 -0.733 0.000 0.894 183 V CB 2.058 32.994 31.823 -1.479 0.000 1.008 183 V HN 1.135 nan 8.190 nan 0.000 0.425 184 T N 6.577 120.947 114.554 -0.307 0.000 2.770 184 T HA 0.694 5.044 4.350 -0.000 0.000 0.283 184 T C -0.415 174.185 174.700 -0.167 0.000 0.988 184 T CA -0.255 61.727 62.100 -0.197 0.000 0.957 184 T CB 1.255 70.060 68.868 -0.105 0.000 0.930 184 T HN 1.105 nan 8.240 nan 0.000 0.443 185 V N 0.661 120.495 119.914 -0.134 0.000 3.102 185 V HA 0.855 4.975 4.120 -0.000 0.000 0.312 185 V C 0.271 176.355 176.094 -0.017 0.000 1.135 185 V CA -1.334 60.923 62.300 -0.071 0.000 1.022 185 V CB 1.429 33.218 31.823 -0.057 0.000 1.056 185 V HN 0.869 nan 8.190 nan 0.000 0.436 186 T N -0.255 114.303 114.554 0.007 0.000 2.930 186 T HA 0.202 4.552 4.350 -0.000 0.000 0.306 186 T C 1.235 175.972 174.700 0.061 0.000 1.045 186 T CA 0.528 62.643 62.100 0.026 0.000 1.134 186 T CB 0.813 69.694 68.868 0.021 0.000 0.961 186 T HN 0.899 nan 8.240 nan 0.000 0.545 187 S N 2.363 118.100 115.700 0.063 0.000 2.368 187 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 187 S C 2.379 177.033 174.600 0.089 0.000 1.044 187 S CA 1.823 60.078 58.200 0.091 0.000 1.062 187 S CB -0.844 62.395 63.200 0.065 0.000 0.931 187 S HN 1.035 nan 8.310 nan 0.000 0.440 188 S N 0.777 116.510 115.700 0.054 0.000 2.500 188 S HA -0.075 4.394 4.470 -0.000 0.000 0.239 188 S C 1.526 176.154 174.600 0.046 0.000 0.989 188 S CA 1.296 59.519 58.200 0.037 0.000 0.951 188 S CB -0.726 62.488 63.200 0.023 0.000 0.759 188 S HN 0.506 nan 8.310 nan 0.000 0.523 189 T N -0.302 114.300 114.554 0.080 0.000 2.937 189 T HA 0.128 4.478 4.350 -0.000 0.000 0.260 189 T C -0.028 174.771 174.700 0.164 0.000 1.051 189 T CA 0.549 62.709 62.100 0.100 0.000 1.141 189 T CB -0.108 68.818 68.868 0.097 0.000 0.879 189 T HN 0.701 nan 8.240 nan 0.000 0.459 190 W N 2.599 123.895 121.300 -0.006 0.000 2.819 190 W HA 0.432 5.092 4.660 -0.000 0.000 0.337 190 W C -2.313 174.208 176.519 0.002 0.000 1.077 190 W CA -2.269 55.076 57.345 0.000 0.000 1.226 190 W CB 1.650 31.107 29.460 -0.007 0.000 1.419 190 W HN -0.230 nan 8.180 nan 0.000 0.502 191 P HA -0.066 nan 4.420 nan 0.000 0.245 191 P C 1.107 178.093 177.300 -0.524 0.000 1.212 191 P CA 0.973 63.215 63.100 -1.429 0.000 0.774 191 P CB 0.397 31.204 31.700 -1.488 0.000 0.999 192 S N -0.216 115.328 115.700 -0.261 0.000 2.408 192 S HA -0.231 4.238 4.470 -0.000 0.000 0.241 192 S C 1.229 175.783 174.600 -0.076 0.000 1.080 192 S CA 1.502 59.629 58.200 -0.123 0.000 1.109 192 S CB -0.569 62.601 63.200 -0.049 0.000 0.966 192 S HN 0.365 nan 8.310 nan 0.000 0.449 193 Q N 0.235 120.024 119.800 -0.020 0.000 2.194 193 Q HA 0.558 4.898 4.340 -0.000 0.000 0.245 193 Q C -0.322 175.737 176.000 0.098 0.000 0.993 193 Q CA -0.395 55.436 55.803 0.046 0.000 0.930 193 Q CB 1.550 30.342 28.738 0.089 0.000 1.238 193 Q HN 0.199 nan 8.270 nan 0.000 0.486 194 S N 0.815 116.588 115.700 0.122 0.000 2.554 194 S HA 0.646 5.116 4.470 -0.000 0.000 0.278 194 S C -0.802 173.943 174.600 0.242 0.000 1.242 194 S CA -0.503 57.800 58.200 0.172 0.000 1.051 194 S CB 0.167 63.436 63.200 0.115 0.000 0.986 194 S HN 0.494 nan 8.310 nan 0.000 0.502 195 I N 3.574 124.334 120.570 0.316 0.000 2.534 195 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 195 I C -0.703 175.604 176.117 0.316 0.000 1.094 195 I CA -0.325 61.161 61.300 0.311 0.000 1.055 195 I CB 2.390 40.552 38.000 0.269 0.000 1.225 195 I HN 0.554 nan 8.210 nan 0.000 0.435 196 T N 4.071 118.789 114.554 0.272 0.000 2.893 196 T HA 0.395 4.745 4.350 -0.000 0.000 0.291 196 T C -0.608 174.091 174.700 -0.002 0.000 1.028 196 T CA -0.522 61.668 62.100 0.151 0.000 0.995 196 T CB 1.595 70.509 68.868 0.077 0.000 1.051 196 T HN 0.673 nan 8.240 nan 0.000 0.470 197 c N 2.165 120.603 118.600 -0.271 0.000 2.271 197 c HA 0.646 5.216 4.570 -0.000 0.000 0.323 197 c C 0.033 173.887 174.090 -0.394 0.000 1.245 197 c CA -1.621 54.283 56.329 -0.708 0.000 1.548 197 c CB -1.504 40.237 42.510 -1.281 0.000 2.214 197 c HN 0.870 nan 8.230 nan 0.000 0.477 198 N N 1.950 120.456 118.700 -0.323 0.000 2.401 198 N HA 0.510 5.250 4.740 -0.000 0.000 0.255 198 N C -0.558 174.821 175.510 -0.219 0.000 1.110 198 N CA -0.329 52.600 53.050 -0.201 0.000 0.949 198 N CB 1.100 39.506 38.487 -0.136 0.000 1.110 198 N HN 0.632 nan 8.380 nan 0.000 0.490 199 V N 0.901 120.706 119.914 -0.182 0.000 2.581 199 V HA 0.866 4.986 4.120 -0.000 0.000 0.303 199 V C -0.175 175.843 176.094 -0.126 0.000 1.041 199 V CA -0.873 61.324 62.300 -0.172 0.000 0.907 199 V CB 1.493 33.209 31.823 -0.180 0.000 0.994 199 V HN 0.785 nan 8.190 nan 0.000 0.442 200 A N 2.309 125.057 122.820 -0.120 0.000 2.427 200 A HA 0.676 4.996 4.320 -0.000 0.000 0.298 200 A C -0.913 176.635 177.584 -0.060 0.000 1.036 200 A CA -0.455 51.532 52.037 -0.082 0.000 0.701 200 A CB 1.122 20.075 19.000 -0.078 0.000 1.250 200 A HN 1.006 nan 8.150 nan 0.000 0.412 201 H N 5.541 124.511 119.070 -0.167 0.000 2.448 201 H HA 0.252 4.807 4.556 -0.000 0.000 0.237 201 H C -2.014 173.245 175.328 -0.115 0.000 1.391 201 H CA -1.946 53.988 56.048 -0.189 0.000 1.477 201 H CB 1.450 31.078 29.762 -0.223 0.000 1.520 201 H HN 0.488 nan 8.280 nan 0.000 0.502 202 P HA -0.239 nan 4.420 nan 0.000 0.216 202 P C 1.452 178.561 177.300 -0.318 0.000 1.157 202 P CA 1.784 64.750 63.100 -0.223 0.000 0.880 202 P CB 0.119 31.728 31.700 -0.151 0.000 0.791 203 A N 0.269 122.792 122.820 -0.494 0.000 2.148 203 A HA -0.168 4.152 4.320 -0.000 0.000 0.222 203 A C 1.894 179.288 177.584 -0.317 0.000 1.161 203 A CA 2.295 54.090 52.037 -0.403 0.000 0.662 203 A CB -1.204 17.545 19.000 -0.419 0.000 0.799 203 A HN 0.484 nan 8.150 nan 0.000 0.466 204 S N -1.968 113.504 115.700 -0.380 0.000 3.021 204 S HA 0.295 4.765 4.470 -0.000 0.000 0.252 204 S C 0.398 174.949 174.600 -0.082 0.000 0.996 204 S CA 0.713 58.839 58.200 -0.124 0.000 1.084 204 S CB -0.889 62.335 63.200 0.039 0.000 1.021 204 S HN 1.599 nan 8.310 nan 0.000 0.566 205 S N 0.071 115.698 115.700 -0.121 0.000 3.427 205 S HA -0.187 4.282 4.470 -0.000 0.000 0.373 205 S C 0.239 174.813 174.600 -0.043 0.000 0.973 205 S CA 1.028 59.182 58.200 -0.076 0.000 1.218 205 S CB -2.884 60.285 63.200 -0.052 0.000 0.912 205 S HN 0.712 nan 8.310 nan 0.000 0.483 206 T N 1.376 115.912 114.554 -0.031 0.000 2.922 206 T HA 0.676 5.026 4.350 -0.000 0.000 0.285 206 T C -0.026 174.662 174.700 -0.020 0.000 1.005 206 T CA -0.641 61.461 62.100 0.002 0.000 1.061 206 T CB 1.569 70.474 68.868 0.062 0.000 1.007 206 T HN 0.551 nan 8.240 nan 0.000 0.502 207 K N 2.100 122.483 120.400 -0.027 0.000 2.635 207 K HA 0.501 4.821 4.320 -0.000 0.000 0.266 207 K C -1.886 174.687 176.600 -0.044 0.000 1.033 207 K CA -0.399 55.863 56.287 -0.042 0.000 0.919 207 K CB 1.068 33.544 32.500 -0.039 0.000 1.289 207 K HN 0.420 nan 8.250 nan 0.000 0.463 208 V N 1.842 121.719 119.914 -0.062 0.000 3.046 208 V HA 0.528 4.648 4.120 -0.000 0.000 0.316 208 V C -0.987 175.064 176.094 -0.072 0.000 1.104 208 V CA -0.764 61.499 62.300 -0.061 0.000 1.006 208 V CB 2.171 33.951 31.823 -0.072 0.000 1.058 208 V HN 0.739 nan 8.190 nan 0.000 0.440 209 D N 1.476 121.843 120.400 -0.055 0.000 2.517 209 D HA 0.271 4.911 4.640 -0.000 0.000 0.263 209 D C -0.574 175.709 176.300 -0.028 0.000 1.233 209 D CA -0.500 53.468 54.000 -0.053 0.000 0.849 209 D CB 1.047 41.828 40.800 -0.031 0.000 1.261 209 D HN 0.343 nan 8.370 nan 0.000 0.516 210 K N 1.281 121.657 120.400 -0.041 0.000 2.312 210 K HA 0.214 4.534 4.320 -0.000 0.000 0.287 210 K C -0.102 176.523 176.600 0.040 0.000 1.062 210 K CA -0.336 55.954 56.287 0.006 0.000 0.934 210 K CB 0.618 33.121 32.500 0.005 0.000 1.027 210 K HN 0.003 nan 8.250 nan 0.000 0.478 211 K N 4.741 125.191 120.400 0.083 0.000 2.143 211 K HA 0.259 4.579 4.320 -0.000 0.000 0.272 211 K C -0.401 176.314 176.600 0.192 0.000 1.001 211 K CA -0.715 55.655 56.287 0.140 0.000 0.915 211 K CB 0.602 33.180 32.500 0.130 0.000 1.047 211 K HN 0.482 nan 8.250 nan 0.000 0.458 212 I N 4.791 125.524 120.570 0.270 0.000 2.363 212 I HA 0.124 4.294 4.170 -0.000 0.000 0.292 212 I C 0.117 176.520 176.117 0.476 0.000 1.075 212 I CA 0.033 61.518 61.300 0.309 0.000 1.333 212 I CB 0.374 38.487 38.000 0.188 0.000 1.415 212 I HN 0.583 nan 8.210 nan 0.000 0.502 213 E N 7.867 128.282 120.200 0.358 0.000 2.191 213 E HA 0.472 4.821 4.350 -0.000 0.000 0.274 213 E C -2.369 174.443 176.600 0.353 0.000 0.948 213 E CA -2.033 54.549 56.400 0.303 0.000 0.802 213 E CB 1.414 31.213 29.700 0.164 0.000 1.137 213 E HN 0.242 nan 8.360 nan 0.000 0.397 214 P HA 0.055 nan 4.420 nan 0.000 0.268 214 P C -0.344 177.052 177.300 0.160 0.000 1.208 214 P CA 0.129 63.369 63.100 0.234 0.000 0.777 214 P CB 0.559 32.239 31.700 -0.032 0.000 0.875 215 R N 1.215 121.808 120.500 0.156 0.000 2.390 215 R HA 0.480 4.820 4.340 -0.000 0.000 0.291 215 R C 0.975 177.313 176.300 0.063 0.000 1.070 215 R CA -0.365 55.795 56.100 0.099 0.000 1.014 215 R CB 0.558 30.912 30.300 0.091 0.000 1.007 215 R HN 0.572 nan 8.270 nan 0.000 0.466 216 G N 0.000 108.828 108.800 0.047 0.000 5.446 216 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 216 G CA 0.000 45.118 45.100 0.030 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925