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 1sw0_1_B DATA FIRST_RESID 2 DATA SEQUENCE APRKFFVGGN WKMNGDKKSL GELIHTLNGA KLSADTEVVC GAPSIYLDFA DATA SEQUENCE RQKLDAKIGV AAQNCYKVPK GAFTGEISPA MIKDIGAAWV ILGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALAEGL GVIACIGEKL DEREAGITEK VVFEQTKAIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGLWATPQQA QEVHEKLRGW LKSHVSDAVA DATA SEQUENCE QSTRIIYGGS VTGGNCKELA SQHDVDGFLV GGASLKPEFV DIINAKH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.600 177.584 0.026 0.000 1.274 2 A CA 0.000 52.048 52.037 0.018 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 P HA 0.407 nan 4.420 nan 0.000 0.273 3 P C -0.794 176.538 177.300 0.052 0.000 1.258 3 P CA -0.166 62.953 63.100 0.032 0.000 0.802 3 P CB 0.165 31.878 31.700 0.023 0.000 1.040 4 R N -0.069 120.471 120.500 0.066 0.000 2.346 4 R HA 0.300 4.639 4.340 -0.001 0.000 0.311 4 R C 0.378 176.752 176.300 0.124 0.000 0.983 4 R CA -0.791 55.363 56.100 0.089 0.000 0.880 4 R CB 1.267 31.619 30.300 0.086 0.000 1.100 4 R HN 0.421 nan 8.270 nan 0.000 0.453 5 K N 3.454 123.937 120.400 0.138 0.000 2.451 5 K HA 0.001 4.321 4.320 -0.001 0.000 0.280 5 K C -0.582 176.157 176.600 0.232 0.000 1.020 5 K CA -0.041 56.352 56.287 0.177 0.000 1.008 5 K CB 0.408 33.009 32.500 0.169 0.000 0.917 5 K HN 0.423 nan 8.250 nan 0.000 0.478 6 F N 4.796 124.790 119.950 0.073 0.000 2.572 6 F HA 0.129 4.655 4.527 -0.001 0.000 0.370 6 F C -0.515 175.346 175.800 0.102 0.000 1.103 6 F CA 0.084 58.116 58.000 0.054 0.000 1.286 6 F CB 0.360 39.361 39.000 0.003 0.000 1.105 6 F HN 0.485 nan 8.300 nan 0.000 0.583 7 F N 6.415 126.017 119.950 -0.580 0.000 2.539 7 F HA 0.610 5.136 4.527 -0.001 0.000 0.318 7 F C -1.802 173.685 175.800 -0.522 0.000 1.135 7 F CA -0.786 56.971 58.000 -0.405 0.000 0.915 7 F CB 1.385 40.219 39.000 -0.275 0.000 1.176 7 F HN 0.103 nan 8.300 nan 0.000 0.440 8 V N 5.305 124.821 119.914 -0.664 0.000 2.482 8 V HA 0.676 4.795 4.120 -0.001 0.000 0.295 8 V C 0.017 175.878 176.094 -0.389 0.000 1.026 8 V CA -0.642 61.457 62.300 -0.335 0.000 0.856 8 V CB 1.476 33.178 31.823 -0.201 0.000 1.001 8 V HN 0.975 nan 8.190 nan 0.000 0.424 9 G N 2.607 111.342 108.800 -0.109 0.000 2.379 9 G HA2 0.631 4.590 3.960 -0.001 0.000 0.327 9 G HA3 0.631 4.590 3.960 -0.001 0.000 0.327 9 G C -0.075 174.884 174.900 0.099 0.000 1.145 9 G CA -0.467 44.595 45.100 -0.063 0.000 0.905 9 G HN 0.974 nan 8.290 nan 0.000 0.466 10 G N 0.527 109.329 108.800 0.004 0.000 2.370 10 G HA2 0.400 4.359 3.960 -0.001 0.000 0.317 10 G HA3 0.400 4.359 3.960 -0.001 0.000 0.317 10 G C -0.605 174.109 174.900 -0.310 0.000 1.162 10 G CA -0.593 44.359 45.100 -0.246 0.000 0.922 10 G HN 0.547 nan 8.290 nan 0.000 0.454 11 N N 2.317 120.912 118.700 -0.175 0.000 2.546 11 N HA 0.157 4.896 4.740 -0.001 0.000 0.238 11 N C 0.622 176.132 175.510 0.000 0.000 0.984 11 N CA -1.132 51.825 53.050 -0.154 0.000 0.935 11 N CB 0.545 38.967 38.487 -0.110 0.000 1.122 11 N HN 0.511 nan 8.380 nan 0.000 0.510 12 W N 3.663 124.890 121.300 -0.121 0.000 2.611 12 W HA 0.076 4.736 4.660 -0.001 0.000 0.251 12 W C 1.032 177.510 176.519 -0.069 0.000 1.265 12 W CA -0.212 57.073 57.345 -0.100 0.000 1.295 12 W CB -0.741 28.680 29.460 -0.065 0.000 1.129 12 W HN 0.550 nan 8.180 nan 0.000 0.630 13 K N -1.195 119.266 120.400 0.102 0.000 1.987 13 K HA -0.337 3.982 4.320 -0.001 0.000 0.206 13 K C 0.416 177.069 176.600 0.088 0.000 1.587 13 K CA 1.444 57.754 56.287 0.038 0.000 0.589 13 K CB -1.542 30.966 32.500 0.012 0.000 0.682 13 K HN 0.032 nan 8.250 nan 0.000 0.876 14 M N 2.541 122.184 119.600 0.072 0.000 3.428 14 M HA 0.149 4.628 4.480 -0.001 0.000 0.229 14 M C -1.189 175.160 176.300 0.081 0.000 1.299 14 M CA -0.048 55.301 55.300 0.080 0.000 1.405 14 M CB -0.215 32.424 32.600 0.064 0.000 1.119 14 M HN 0.291 nan 8.290 nan 0.000 0.613 15 N N 1.039 119.799 118.700 0.100 0.000 2.284 15 N HA 0.798 5.538 4.740 -0.001 0.000 0.289 15 N C -0.695 174.839 175.510 0.040 0.000 1.179 15 N CA -0.099 52.980 53.050 0.048 0.000 0.774 15 N CB 2.290 40.778 38.487 0.001 0.000 1.548 15 N HN 0.607 nan 8.380 nan 0.000 0.473 16 G N 0.945 109.728 108.800 -0.028 0.000 2.587 16 G HA2 0.027 3.986 3.960 -0.001 0.000 0.686 16 G HA3 0.027 3.986 3.960 -0.001 0.000 0.686 16 G C -1.708 173.131 174.900 -0.101 0.000 1.236 16 G CA -0.609 44.414 45.100 -0.128 0.000 0.820 16 G HN 0.803 nan 8.290 nan 0.000 0.645 17 D N -0.982 119.259 120.400 -0.265 0.000 2.732 17 D HA 0.545 5.185 4.640 -0.001 0.000 0.292 17 D C 1.152 177.082 176.300 -0.617 0.000 1.135 17 D CA -0.747 53.057 54.000 -0.327 0.000 1.071 17 D CB 0.635 41.368 40.800 -0.112 0.000 1.457 17 D HN 0.459 nan 8.370 nan 0.000 0.547 18 K N -0.649 119.412 120.400 -0.565 0.000 2.057 18 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 18 K C 1.792 178.177 176.600 -0.358 0.000 1.050 18 K CA 0.946 56.805 56.287 -0.713 0.000 0.935 18 K CB -0.007 32.133 32.500 -0.601 0.000 0.715 18 K HN 0.364 nan 8.250 nan 0.000 0.439 19 K N 1.023 121.289 120.400 -0.224 0.000 2.025 19 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 19 K C 2.139 178.668 176.600 -0.118 0.000 1.049 19 K CA 2.055 58.269 56.287 -0.122 0.000 0.933 19 K CB -0.165 32.278 32.500 -0.095 0.000 0.714 19 K HN 0.136 nan 8.250 nan 0.000 0.438 20 S N 1.022 116.624 115.700 -0.163 0.000 2.371 20 S HA -0.078 4.391 4.470 -0.001 0.000 0.224 20 S C 2.271 176.749 174.600 -0.203 0.000 1.029 20 S CA 0.798 58.899 58.200 -0.165 0.000 0.978 20 S CB -0.557 62.541 63.200 -0.170 0.000 0.833 20 S HN 0.356 nan 8.310 nan 0.000 0.466 21 L N 1.390 122.457 121.223 -0.260 0.000 2.217 21 L HA 0.104 4.443 4.340 -0.001 0.000 0.211 21 L C 2.951 179.791 176.870 -0.050 0.000 1.107 21 L CA 0.875 55.545 54.840 -0.283 0.000 0.783 21 L CB -1.123 40.755 42.059 -0.302 0.000 0.919 21 L HN 0.540 nan 8.230 nan 0.000 0.442 22 G N 0.151 109.003 108.800 0.086 0.000 2.418 22 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 22 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 22 G C 1.409 176.340 174.900 0.051 0.000 1.158 22 G CA 0.547 45.746 45.100 0.164 0.000 0.771 22 G HN 0.460 nan 8.290 nan 0.000 0.545 23 E N -0.177 120.017 120.200 -0.011 0.000 2.152 23 E HA -0.031 4.318 4.350 -0.001 0.000 0.192 23 E C 2.366 178.973 176.600 0.013 0.000 0.983 23 E CA 0.469 56.865 56.400 -0.006 0.000 0.818 23 E CB -0.125 29.549 29.700 -0.043 0.000 0.758 23 E HN 0.377 nan 8.360 nan 0.000 0.467 24 L N 1.275 122.460 121.223 -0.064 0.000 2.056 24 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 24 L C 2.066 178.945 176.870 0.014 0.000 1.078 24 L CA 1.406 56.196 54.840 -0.084 0.000 0.749 24 L CB -0.200 41.684 42.059 -0.293 0.000 0.901 24 L HN 0.036 nan 8.230 nan 0.000 0.433 25 I N -0.998 119.592 120.570 0.033 0.000 2.226 25 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 25 I C 2.481 178.655 176.117 0.094 0.000 1.100 25 I CA 1.473 62.829 61.300 0.094 0.000 1.374 25 I CB -0.444 37.595 38.000 0.064 0.000 1.057 25 I HN 0.408 nan 8.210 nan 0.000 0.413 26 H N 0.564 119.636 119.070 0.003 0.000 2.387 26 H HA -0.166 4.390 4.556 -0.001 0.000 0.299 26 H C 2.242 177.577 175.328 0.012 0.000 1.099 26 H CA 2.196 58.246 56.048 0.003 0.000 1.315 26 H CB -0.050 29.711 29.762 -0.002 0.000 1.380 26 H HN 0.142 nan 8.280 nan 0.000 0.513 27 T N 0.375 114.974 114.554 0.076 0.000 2.737 27 T HA -0.103 4.246 4.350 -0.001 0.000 0.265 27 T C 1.861 176.566 174.700 0.008 0.000 1.038 27 T CA 1.138 63.255 62.100 0.028 0.000 1.144 27 T CB -0.215 68.688 68.868 0.060 0.000 0.866 27 T HN 0.102 nan 8.240 nan 0.000 0.434 28 L N 1.872 123.126 121.223 0.052 0.000 2.046 28 L HA 0.010 4.349 4.340 -0.001 0.000 0.208 28 L C 2.194 179.069 176.870 0.009 0.000 1.077 28 L CA 1.525 56.406 54.840 0.068 0.000 0.747 28 L CB -1.142 41.006 42.059 0.148 0.000 0.896 28 L HN 0.189 nan 8.230 nan 0.000 0.432 29 N N -0.361 118.325 118.700 -0.023 0.000 2.244 29 N HA -0.090 4.649 4.740 -0.001 0.000 0.183 29 N C 1.801 177.249 175.510 -0.103 0.000 1.016 29 N CA 1.286 54.300 53.050 -0.059 0.000 0.866 29 N CB -0.419 38.022 38.487 -0.077 0.000 0.980 29 N HN 0.390 nan 8.380 nan 0.000 0.430 30 G N -0.481 108.225 108.800 -0.156 0.000 2.623 30 G HA2 0.225 4.185 3.960 -0.001 0.000 0.214 30 G HA3 0.225 4.185 3.960 -0.001 0.000 0.214 30 G C 0.493 175.344 174.900 -0.082 0.000 1.138 30 G CA 0.450 45.455 45.100 -0.159 0.000 0.794 30 G HN 0.444 nan 8.290 nan 0.000 0.535 31 A N -0.012 122.776 122.820 -0.054 0.000 2.332 31 A HA 0.574 4.894 4.320 -0.001 0.000 0.258 31 A C 0.379 177.942 177.584 -0.034 0.000 1.087 31 A CA -0.480 51.537 52.037 -0.033 0.000 0.802 31 A CB 0.449 19.439 19.000 -0.017 0.000 1.042 31 A HN 0.198 nan 8.150 nan 0.000 0.489 32 K N 1.584 121.966 120.400 -0.030 0.000 2.250 32 K HA 0.409 4.728 4.320 -0.001 0.000 0.280 32 K C -1.445 175.135 176.600 -0.034 0.000 1.098 32 K CA -0.353 55.914 56.287 -0.032 0.000 0.916 32 K CB -0.071 32.411 32.500 -0.030 0.000 1.209 32 K HN 0.415 nan 8.250 nan 0.000 0.461 33 L N 2.867 124.068 121.223 -0.036 0.000 2.309 33 L HA 0.256 4.595 4.340 -0.001 0.000 0.282 33 L C 0.231 177.080 176.870 -0.035 0.000 1.036 33 L CA -0.032 54.785 54.840 -0.038 0.000 0.806 33 L CB 1.468 43.500 42.059 -0.046 0.000 1.220 33 L HN 0.592 nan 8.230 nan 0.000 0.429 34 S N 1.925 117.612 115.700 -0.021 0.000 2.546 34 S HA 0.182 4.652 4.470 -0.001 0.000 0.290 34 S C 1.396 175.985 174.600 -0.019 0.000 1.290 34 S CA 0.070 58.248 58.200 -0.037 0.000 1.069 34 S CB 0.611 63.838 63.200 0.045 0.000 0.846 34 S HN 0.753 nan 8.310 nan 0.000 0.495 35 A N 4.155 126.949 122.820 -0.044 0.000 2.121 35 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 35 A C 1.414 179.011 177.584 0.021 0.000 1.154 35 A CA 1.303 53.331 52.037 -0.015 0.000 0.679 35 A CB -0.257 18.727 19.000 -0.026 0.000 0.795 35 A HN 0.854 nan 8.150 nan 0.000 0.458 36 D N -0.293 120.134 120.400 0.044 0.000 2.328 36 D HA 0.081 4.720 4.640 -0.001 0.000 0.221 36 D C -0.245 176.153 176.300 0.164 0.000 1.072 36 D CA 0.512 54.575 54.000 0.105 0.000 0.850 36 D CB 0.209 41.091 40.800 0.137 0.000 0.922 36 D HN 0.206 nan 8.370 nan 0.000 0.516 37 T N 0.661 115.301 114.554 0.143 0.000 2.771 37 T HA 0.202 4.551 4.350 -0.001 0.000 0.281 37 T C 0.019 174.736 174.700 0.027 0.000 0.982 37 T CA -0.621 61.574 62.100 0.158 0.000 0.978 37 T CB 2.317 71.296 68.868 0.185 0.000 0.930 37 T HN -0.053 nan 8.240 nan 0.000 0.447 38 E N 2.798 122.987 120.200 -0.018 0.000 2.180 38 E HA 0.386 4.735 4.350 -0.001 0.000 0.283 38 E C -0.548 175.794 176.600 -0.429 0.000 1.061 38 E CA -0.554 55.771 56.400 -0.125 0.000 0.861 38 E CB 0.593 30.306 29.700 0.022 0.000 1.056 38 E HN 0.432 nan 8.360 nan 0.000 0.407 39 V N 4.693 124.407 119.914 -0.334 0.000 2.495 39 V HA 0.631 4.751 4.120 -0.001 0.000 0.298 39 V C -1.172 174.701 176.094 -0.368 0.000 1.031 39 V CA -0.462 61.600 62.300 -0.397 0.000 0.871 39 V CB 1.723 33.410 31.823 -0.226 0.000 0.988 39 V HN 0.481 nan 8.190 nan 0.000 0.432 40 V N 5.360 124.995 119.914 -0.464 0.000 2.656 40 V HA 0.508 4.627 4.120 -0.001 0.000 0.307 40 V C -0.362 175.583 176.094 -0.248 0.000 1.051 40 V CA -0.463 61.616 62.300 -0.369 0.000 0.893 40 V CB 1.790 33.249 31.823 -0.606 0.000 0.999 40 V HN 1.057 nan 8.190 nan 0.000 0.426 41 C N 3.397 122.537 119.300 -0.266 0.000 2.298 41 C HA 0.691 5.150 4.460 -0.001 0.000 0.323 41 C C 0.989 175.614 174.990 -0.608 0.000 1.284 41 C CA -0.813 57.902 59.018 -0.505 0.000 1.577 41 C CB 0.589 27.982 27.740 -0.578 0.000 2.249 41 C HN 1.088 nan 8.230 nan 0.000 0.497 42 G N 2.835 111.257 108.800 -0.630 0.000 2.448 42 G HA2 0.519 4.479 3.960 -0.001 0.000 0.309 42 G HA3 0.519 4.479 3.960 -0.001 0.000 0.309 42 G C 0.136 174.703 174.900 -0.554 0.000 1.027 42 G CA 0.085 44.911 45.100 -0.457 0.000 1.104 42 G HN 1.102 nan 8.290 nan 0.000 0.428 43 A N 4.856 127.443 122.820 -0.388 0.000 2.293 43 A HA 0.838 5.157 4.320 -0.001 0.000 0.302 43 A C -2.236 175.413 177.584 0.109 0.000 1.119 43 A CA -1.534 50.471 52.037 -0.052 0.000 0.823 43 A CB 0.944 19.997 19.000 0.088 0.000 1.097 43 A HN 0.488 nan 8.150 nan 0.000 0.491 44 P HA 0.036 nan 4.420 nan 0.000 0.266 44 P C 0.949 178.305 177.300 0.094 0.000 1.195 44 P CA 0.473 63.669 63.100 0.159 0.000 0.768 44 P CB 0.681 32.523 31.700 0.236 0.000 0.838 45 S N 2.750 118.455 115.700 0.009 0.000 2.400 45 S HA -0.227 4.243 4.470 -0.001 0.000 0.232 45 S C 1.648 176.225 174.600 -0.039 0.000 1.025 45 S CA 1.632 59.827 58.200 -0.009 0.000 0.993 45 S CB -1.373 61.808 63.200 -0.032 0.000 0.808 45 S HN 0.605 nan 8.310 nan 0.000 0.478 46 I N -2.493 117.989 120.570 -0.147 0.000 3.001 46 I HA 0.130 4.300 4.170 -0.001 0.000 0.268 46 I C 1.392 177.313 176.117 -0.326 0.000 1.267 46 I CA 1.000 62.122 61.300 -0.296 0.000 1.472 46 I CB -0.644 37.065 38.000 -0.484 0.000 1.089 46 I HN 0.178 nan 8.210 nan 0.000 0.468 47 Y N -0.861 119.500 120.300 0.103 0.000 2.557 47 Y HA 0.319 4.868 4.550 -0.001 0.000 0.247 47 Y C 1.696 177.740 175.900 0.240 0.000 1.164 47 Y CA -0.618 57.595 58.100 0.188 0.000 1.218 47 Y CB 0.475 39.074 38.460 0.232 0.000 1.210 47 Y HN 0.075 nan 8.280 nan 0.000 0.529 48 L N 0.720 122.092 121.223 0.248 0.000 2.083 48 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 48 L C 1.965 178.938 176.870 0.171 0.000 1.083 48 L CA 1.822 56.766 54.840 0.174 0.000 0.752 48 L CB -0.618 41.497 42.059 0.093 0.000 0.899 48 L HN 0.269 nan 8.230 nan 0.000 0.433 49 D N -1.357 119.153 120.400 0.183 0.000 2.091 49 D HA -0.246 4.393 4.640 -0.001 0.000 0.199 49 D C 2.251 178.668 176.300 0.195 0.000 0.980 49 D CA 0.955 55.047 54.000 0.152 0.000 0.831 49 D CB -0.227 40.652 40.800 0.132 0.000 0.987 49 D HN 0.261 nan 8.370 nan 0.000 0.460 50 F N 1.382 121.410 119.950 0.129 0.000 2.063 50 F HA -0.303 4.224 4.527 -0.001 0.000 0.298 50 F C 2.168 178.047 175.800 0.132 0.000 1.109 50 F CA 2.624 60.706 58.000 0.137 0.000 1.212 50 F CB -0.406 38.710 39.000 0.194 0.000 0.973 50 F HN 0.031 nan 8.300 nan 0.000 0.480 51 A N 0.112 123.010 122.820 0.130 0.000 1.902 51 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 51 A C 2.122 179.689 177.584 -0.027 0.000 1.181 51 A CA 1.865 53.925 52.037 0.038 0.000 0.623 51 A CB -0.790 18.355 19.000 0.242 0.000 0.818 51 A HN 0.451 nan 8.150 nan 0.000 0.443 52 R N 0.037 120.547 120.500 0.016 0.000 2.092 52 R HA -0.072 4.267 4.340 -0.001 0.000 0.231 52 R C 2.153 178.440 176.300 -0.022 0.000 1.119 52 R CA 1.939 58.044 56.100 0.007 0.000 0.970 52 R CB -0.648 29.670 30.300 0.031 0.000 0.864 52 R HN 0.691 nan 8.270 nan 0.000 0.440 53 Q N -0.552 119.222 119.800 -0.042 0.000 2.124 53 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 53 Q C 1.517 177.457 176.000 -0.099 0.000 0.977 53 Q CA 1.584 57.354 55.803 -0.054 0.000 0.850 53 Q CB 0.064 28.783 28.738 -0.033 0.000 0.901 53 Q HN 0.055 nan 8.270 nan 0.000 0.429 54 K N -0.656 119.627 120.400 -0.194 0.000 2.284 54 K HA 0.085 4.404 4.320 -0.001 0.000 0.198 54 K C -0.043 176.500 176.600 -0.095 0.000 1.048 54 K CA 0.076 56.244 56.287 -0.199 0.000 0.987 54 K CB 0.266 32.514 32.500 -0.420 0.000 0.800 54 K HN -0.022 nan 8.250 nan 0.000 0.486 55 L N 2.241 123.427 121.223 -0.063 0.000 2.380 55 L HA 0.103 4.442 4.340 -0.001 0.000 0.273 55 L C -0.230 176.637 176.870 -0.005 0.000 1.138 55 L CA 0.029 54.864 54.840 -0.008 0.000 0.832 55 L CB 0.529 42.601 42.059 0.023 0.000 1.124 55 L HN 0.175 nan 8.230 nan 0.000 0.454 56 D N 2.422 122.822 120.400 0.000 0.000 2.419 56 D HA 0.036 4.675 4.640 -0.001 0.000 0.236 56 D C 0.737 177.041 176.300 0.007 0.000 1.165 56 D CA 0.555 54.554 54.000 -0.001 0.000 0.882 56 D CB 0.908 41.706 40.800 -0.005 0.000 1.201 56 D HN 0.665 nan 8.370 nan 0.000 0.443 57 A N 2.399 125.224 122.820 0.008 0.000 2.066 57 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 57 A C 1.812 179.410 177.584 0.023 0.000 1.157 57 A CA 1.401 53.448 52.037 0.016 0.000 0.670 57 A CB -0.401 18.608 19.000 0.014 0.000 0.804 57 A HN 0.650 nan 8.150 nan 0.000 0.453 58 K N -0.087 120.323 120.400 0.016 0.000 2.362 58 K HA 0.024 4.343 4.320 -0.001 0.000 0.200 58 K C 0.076 176.684 176.600 0.014 0.000 1.046 58 K CA 0.589 56.886 56.287 0.017 0.000 0.952 58 K CB -0.214 32.291 32.500 0.007 0.000 0.753 58 K HN 0.435 nan 8.250 nan 0.000 0.466 59 I N 2.781 123.358 120.570 0.012 0.000 2.315 59 I HA 0.196 4.366 4.170 -0.001 0.000 0.291 59 I C 0.564 176.693 176.117 0.020 0.000 1.006 59 I CA -0.782 60.520 61.300 0.004 0.000 1.265 59 I CB 1.309 39.319 38.000 0.017 0.000 1.387 59 I HN 0.141 nan 8.210 nan 0.000 0.475 60 G N 5.574 114.387 108.800 0.021 0.000 2.503 60 G HA2 0.447 4.407 3.960 -0.001 0.000 0.257 60 G HA3 0.447 4.407 3.960 -0.001 0.000 0.257 60 G C -0.482 174.437 174.900 0.032 0.000 1.214 60 G CA -0.228 44.928 45.100 0.094 0.000 0.839 60 G HN 0.383 nan 8.290 nan 0.000 0.559 61 V N 0.653 120.623 119.914 0.093 0.000 2.540 61 V HA 0.719 4.838 4.120 -0.001 0.000 0.302 61 V C 0.320 176.466 176.094 0.087 0.000 1.035 61 V CA -0.642 61.666 62.300 0.014 0.000 0.873 61 V CB 1.378 33.206 31.823 0.009 0.000 0.992 61 V HN 1.125 nan 8.190 nan 0.000 0.428 62 A N 3.506 126.324 122.820 -0.003 0.000 2.350 62 A HA 0.946 5.265 4.320 -0.001 0.000 0.324 62 A C 0.041 177.620 177.584 -0.007 0.000 1.118 62 A CA -0.304 51.769 52.037 0.059 0.000 0.783 62 A CB 1.493 20.509 19.000 0.027 0.000 1.236 62 A HN 1.289 nan 8.150 nan 0.000 0.457 63 A N 0.813 123.653 122.820 0.033 0.000 2.322 63 A HA 0.485 4.805 4.320 -0.001 0.000 0.269 63 A C 0.578 178.159 177.584 -0.005 0.000 1.094 63 A CA -0.274 51.769 52.037 0.009 0.000 0.807 63 A CB 0.221 19.235 19.000 0.022 0.000 1.047 63 A HN 0.881 nan 8.150 nan 0.000 0.487 64 Q N -0.271 119.514 119.800 -0.025 0.000 2.403 64 Q HA 0.097 4.436 4.340 -0.001 0.000 0.203 64 Q C -0.388 175.595 176.000 -0.029 0.000 0.932 64 Q CA 0.311 56.088 55.803 -0.044 0.000 0.945 64 Q CB 0.163 28.861 28.738 -0.065 0.000 1.045 64 Q HN 0.713 nan 8.270 nan 0.000 0.511 65 N N -0.850 117.842 118.700 -0.012 0.000 4.104 65 N HA 0.157 4.896 4.740 -0.001 0.000 0.214 65 N C -1.927 173.588 175.510 0.008 0.000 1.270 65 N CA -0.518 52.529 53.050 -0.005 0.000 0.894 65 N CB 0.888 39.356 38.487 -0.031 0.000 1.495 65 N HN 0.134 nan 8.380 nan 0.000 0.506 66 C N -0.502 118.813 119.300 0.025 0.000 3.332 66 C HA 0.783 5.243 4.460 -0.001 0.000 0.329 66 C C -1.074 173.968 174.990 0.087 0.000 1.434 66 C CA -0.945 58.103 59.018 0.050 0.000 1.314 66 C CB 0.439 28.208 27.740 0.047 0.000 1.664 66 C HN 0.707 nan 8.230 nan 0.000 0.457 67 Y N 1.371 121.626 120.300 -0.076 0.000 2.593 67 Y HA 0.622 5.171 4.550 -0.001 0.000 0.330 67 Y C 1.416 177.223 175.900 -0.154 0.000 1.223 67 Y CA -0.537 57.472 58.100 -0.152 0.000 1.350 67 Y CB 1.333 39.652 38.460 -0.235 0.000 1.499 67 Y HN 0.861 nan 8.280 nan 0.000 0.554 68 K N 0.505 120.314 120.400 -0.985 0.000 2.373 68 K HA 0.404 4.724 4.320 -0.001 0.000 0.202 68 K C -0.996 175.003 176.600 -1.001 0.000 1.025 68 K CA 0.244 56.058 56.287 -0.788 0.000 1.115 68 K CB 0.016 32.036 32.500 -0.799 0.000 0.858 68 K HN 0.258 nan 8.250 nan 0.000 0.525 69 V N -3.281 116.150 119.914 -0.805 0.000 3.040 69 V HA 0.449 4.568 4.120 -0.001 0.000 0.312 69 V C -2.462 173.476 176.094 -0.260 0.000 1.115 69 V CA -2.222 59.681 62.300 -0.661 0.000 0.998 69 V CB 1.981 33.650 31.823 -0.257 0.000 1.042 69 V HN -0.216 nan 8.190 nan 0.000 0.433 70 P HA 0.067 nan 4.420 nan 0.000 0.219 70 P C -0.123 177.241 177.300 0.106 0.000 1.150 70 P CA 1.168 64.352 63.100 0.141 0.000 0.814 70 P CB 0.061 31.850 31.700 0.148 0.000 0.787 71 K N -2.863 117.602 120.400 0.108 0.000 2.579 71 K HA 0.660 4.979 4.320 -0.001 0.000 0.284 71 K C -0.651 176.074 176.600 0.208 0.000 0.990 71 K CA -0.774 55.593 56.287 0.133 0.000 0.880 71 K CB 1.479 34.032 32.500 0.088 0.000 1.488 71 K HN 0.060 nan 8.250 nan 0.000 0.425 72 G N -0.372 108.555 108.800 0.210 0.000 2.352 72 G HA2 0.356 4.315 3.960 -0.001 0.000 0.283 72 G HA3 0.356 4.315 3.960 -0.001 0.000 0.283 72 G C -1.608 173.290 174.900 -0.004 0.000 1.308 72 G CA -0.441 44.757 45.100 0.164 0.000 0.892 72 G HN 0.817 nan 8.290 nan 0.000 0.504 73 A N -0.063 122.527 122.820 -0.383 0.000 3.004 73 A HA 0.685 5.004 4.320 -0.001 0.000 0.286 73 A C -0.736 176.283 177.584 -0.943 0.000 1.632 73 A CA -0.035 51.693 52.037 -0.515 0.000 1.339 73 A CB -1.184 17.557 19.000 -0.431 0.000 1.136 73 A HN 0.988 nan 8.150 nan 0.000 0.577 74 F N 0.569 120.457 119.950 -0.103 0.000 2.794 74 F HA 0.187 4.714 4.527 -0.001 0.000 0.353 74 F C 0.648 176.349 175.800 -0.164 0.000 1.371 74 F CA -0.549 57.336 58.000 -0.193 0.000 1.173 74 F CB 0.652 39.446 39.000 -0.344 0.000 1.693 74 F HN 0.183 nan 8.300 nan 0.000 0.606 75 T N 1.095 115.627 114.554 -0.036 0.000 2.891 75 T HA 0.313 4.662 4.350 -0.001 0.000 0.296 75 T C 1.216 175.893 174.700 -0.039 0.000 1.025 75 T CA 1.817 63.894 62.100 -0.038 0.000 1.149 75 T CB 0.486 69.323 68.868 -0.053 0.000 1.007 75 T HN 1.026 nan 8.240 nan 0.000 0.528 76 G N 2.662 111.438 108.800 -0.040 0.000 2.199 76 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.254 76 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.254 76 G C 0.024 174.884 174.900 -0.066 0.000 0.982 76 G CA -0.178 44.888 45.100 -0.055 0.000 0.632 76 G HN 0.631 nan 8.290 nan 0.000 0.529 77 E N 0.231 120.396 120.200 -0.059 0.000 2.232 77 E HA 0.736 5.085 4.350 -0.001 0.000 0.265 77 E C 0.647 177.243 176.600 -0.008 0.000 1.001 77 E CA -0.356 56.006 56.400 -0.063 0.000 0.870 77 E CB 1.924 31.532 29.700 -0.153 0.000 1.175 77 E HN 0.843 nan 8.360 nan 0.000 0.407 78 I N -2.415 118.164 120.570 0.014 0.000 2.785 78 I HA 0.590 4.759 4.170 -0.001 0.000 0.302 78 I C -0.198 175.961 176.117 0.069 0.000 1.069 78 I CA -0.868 60.454 61.300 0.036 0.000 1.045 78 I CB 2.257 40.268 38.000 0.018 0.000 1.236 78 I HN 0.379 nan 8.210 nan 0.000 0.429 79 S N 2.221 117.966 115.700 0.076 0.000 2.664 79 S HA 0.636 5.105 4.470 -0.001 0.000 0.304 79 S C -2.214 172.433 174.600 0.078 0.000 1.099 79 S CA -1.443 56.819 58.200 0.103 0.000 1.003 79 S CB 1.669 64.944 63.200 0.125 0.000 1.092 79 S HN 0.561 nan 8.310 nan 0.000 0.525 80 P HA -0.111 nan 4.420 nan 0.000 0.216 80 P C 1.591 178.890 177.300 -0.002 0.000 1.153 80 P CA 2.141 65.247 63.100 0.010 0.000 0.858 80 P CB -0.235 31.424 31.700 -0.069 0.000 0.789 81 A N -1.034 121.799 122.820 0.022 0.000 1.940 81 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 81 A C 2.146 179.740 177.584 0.016 0.000 1.176 81 A CA 2.103 54.148 52.037 0.013 0.000 0.631 81 A CB -1.413 17.608 19.000 0.036 0.000 0.814 81 A HN 0.148 nan 8.150 nan 0.000 0.446 82 M N -0.963 118.654 119.600 0.029 0.000 2.156 82 M HA -0.026 4.453 4.480 -0.001 0.000 0.264 82 M C 2.086 178.398 176.300 0.020 0.000 1.067 82 M CA 1.327 56.642 55.300 0.026 0.000 1.131 82 M CB -0.500 32.119 32.600 0.031 0.000 1.368 82 M HN 0.361 nan 8.290 nan 0.000 0.416 83 I N 0.308 120.888 120.570 0.018 0.000 2.179 83 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 83 I C 2.584 178.705 176.117 0.007 0.000 1.088 83 I CA 1.420 62.730 61.300 0.016 0.000 1.357 83 I CB -0.404 37.605 38.000 0.015 0.000 1.051 83 I HN 0.275 nan 8.210 nan 0.000 0.409 84 K N 0.687 121.082 120.400 -0.008 0.000 2.097 84 K HA -0.274 4.046 4.320 -0.001 0.000 0.206 84 K C 1.790 178.386 176.600 -0.006 0.000 1.049 84 K CA 1.988 58.264 56.287 -0.019 0.000 0.933 84 K CB -0.115 32.363 32.500 -0.037 0.000 0.717 84 K HN 0.190 nan 8.250 nan 0.000 0.442 85 D N 0.552 120.953 120.400 0.002 0.000 2.149 85 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 85 D C 1.512 177.820 176.300 0.014 0.000 0.990 85 D CA 1.374 55.379 54.000 0.008 0.000 0.839 85 D CB 0.026 40.834 40.800 0.013 0.000 0.948 85 D HN 0.398 nan 8.370 nan 0.000 0.460 86 I N -3.802 116.780 120.570 0.020 0.000 3.793 86 I HA 0.459 4.628 4.170 -0.001 0.000 0.315 86 I C 1.475 177.609 176.117 0.028 0.000 1.275 86 I CA 0.512 61.829 61.300 0.029 0.000 1.214 86 I CB 0.235 38.260 38.000 0.041 0.000 1.018 86 I HN 0.056 nan 8.210 nan 0.000 0.439 87 G N 0.571 109.382 108.800 0.018 0.000 2.131 87 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.223 87 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.223 87 G C 0.362 175.275 174.900 0.022 0.000 0.990 87 G CA -0.157 44.952 45.100 0.015 0.000 0.671 87 G HN 0.941 nan 8.290 nan 0.000 0.521 88 A N -0.260 122.576 122.820 0.027 0.000 2.340 88 A HA 0.875 5.195 4.320 -0.001 0.000 0.268 88 A C 1.218 178.817 177.584 0.025 0.000 1.100 88 A CA 0.808 52.873 52.037 0.047 0.000 0.803 88 A CB 1.153 20.184 19.000 0.051 0.000 1.043 88 A HN 1.751 nan 8.150 nan 0.000 0.488 89 A N 1.088 123.940 122.820 0.053 0.000 2.382 89 A HA 0.480 4.800 4.320 -0.001 0.000 0.228 89 A C -0.177 177.244 177.584 -0.271 0.000 1.217 89 A CA -0.075 51.899 52.037 -0.106 0.000 0.923 89 A CB 0.127 19.050 19.000 -0.128 0.000 0.979 89 A HN 0.772 nan 8.150 nan 0.000 0.515 90 W N -2.834 118.463 121.300 -0.004 0.000 3.029 90 W HA 0.623 5.282 4.660 -0.001 0.000 0.339 90 W C -0.830 175.681 176.519 -0.015 0.000 1.198 90 W CA -0.700 56.646 57.345 0.002 0.000 1.148 90 W CB 1.722 31.206 29.460 0.039 0.000 1.451 90 W HN -0.070 nan 8.180 nan 0.000 0.564 91 V N 3.239 123.313 119.914 0.266 0.000 2.808 91 V HA 0.537 4.657 4.120 -0.001 0.000 0.308 91 V C -0.917 175.262 176.094 0.142 0.000 1.099 91 V CA -1.064 61.323 62.300 0.144 0.000 0.920 91 V CB 1.658 33.520 31.823 0.065 0.000 1.014 91 V HN 0.463 nan 8.190 nan 0.000 0.425 92 I N 7.156 127.778 120.570 0.087 0.000 2.371 92 I HA 0.427 4.597 4.170 -0.001 0.000 0.290 92 I C -0.478 175.673 176.117 0.056 0.000 1.028 92 I CA -0.059 61.282 61.300 0.069 0.000 1.345 92 I CB 0.940 38.964 38.000 0.040 0.000 1.407 92 I HN 0.352 nan 8.210 nan 0.000 0.501 93 L N 5.086 126.341 121.223 0.053 0.000 2.401 93 L HA 0.573 4.912 4.340 -0.001 0.000 0.266 93 L C 0.783 177.673 176.870 0.033 0.000 0.991 93 L CA -0.635 54.225 54.840 0.035 0.000 0.818 93 L CB 1.968 44.032 42.059 0.008 0.000 1.321 93 L HN 0.857 nan 8.230 nan 0.000 0.413 94 G N 0.229 109.046 108.800 0.029 0.000 2.143 94 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.248 94 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.248 94 G C 0.313 175.219 174.900 0.011 0.000 0.991 94 G CA 0.020 45.123 45.100 0.004 0.000 0.689 94 G HN 0.781 nan 8.290 nan 0.000 0.522 95 H N 0.805 119.862 119.070 -0.021 0.000 2.948 95 H HA 0.221 4.776 4.556 -0.001 0.000 0.351 95 H C 1.854 177.171 175.328 -0.018 0.000 1.079 95 H CA 1.142 57.180 56.048 -0.016 0.000 1.407 95 H CB 1.064 30.827 29.762 0.001 0.000 1.373 95 H HN 0.243 nan 8.280 nan 0.000 0.605 96 S N 3.111 118.571 115.700 -0.401 0.000 2.374 96 S HA -0.203 4.267 4.470 -0.001 0.000 0.227 96 S C 1.673 176.336 174.600 0.104 0.000 1.037 96 S CA 1.956 60.087 58.200 -0.116 0.000 1.024 96 S CB -0.019 63.096 63.200 -0.141 0.000 0.861 96 S HN 0.766 nan 8.310 nan 0.000 0.456 97 E N 0.105 120.503 120.200 0.330 0.000 2.106 97 E HA -0.070 4.279 4.350 -0.001 0.000 0.192 97 E C 2.527 179.311 176.600 0.307 0.000 0.984 97 E CA 0.908 57.496 56.400 0.313 0.000 0.806 97 E CB -0.006 29.907 29.700 0.354 0.000 0.750 97 E HN 0.295 nan 8.360 nan 0.000 0.458 98 R N 0.624 121.295 120.500 0.285 0.000 2.081 98 R HA -0.056 4.283 4.340 -0.001 0.000 0.235 98 R C 2.164 178.527 176.300 0.104 0.000 1.131 98 R CA 1.274 57.517 56.100 0.239 0.000 0.960 98 R CB -0.567 29.811 30.300 0.131 0.000 0.856 98 R HN 0.209 nan 8.270 nan 0.000 0.436 99 R N -0.786 119.658 120.500 -0.093 0.000 2.090 99 R HA -0.044 4.295 4.340 -0.001 0.000 0.228 99 R C 1.713 177.799 176.300 -0.358 0.000 1.110 99 R CA 1.440 57.343 56.100 -0.329 0.000 0.973 99 R CB -0.181 29.695 30.300 -0.707 0.000 0.869 99 R HN 0.494 nan 8.270 nan 0.000 0.440 100 H N -1.528 117.564 119.070 0.036 0.000 2.681 100 H HA 0.136 4.691 4.556 -0.001 0.000 0.268 100 H C 1.751 177.038 175.328 -0.069 0.000 0.967 100 H CA 0.094 56.137 56.048 -0.008 0.000 1.233 100 H CB 0.766 30.522 29.762 -0.009 0.000 1.445 100 H HN -0.114 nan 8.280 nan 0.000 0.494 101 V N -0.245 119.637 119.914 -0.053 0.000 2.500 101 V HA -0.080 4.039 4.120 -0.001 0.000 0.243 101 V C 0.855 176.631 176.094 -0.530 0.000 1.039 101 V CA 1.359 63.444 62.300 -0.358 0.000 1.053 101 V CB -0.127 31.348 31.823 -0.580 0.000 0.695 101 V HN 0.283 nan 8.190 nan 0.000 0.463 102 F N 0.500 120.468 119.950 0.030 0.000 2.678 102 F HA 0.518 5.044 4.527 -0.001 0.000 0.305 102 F C 1.783 177.590 175.800 0.010 0.000 1.090 102 F CA 0.389 58.400 58.000 0.019 0.000 1.272 102 F CB -0.112 38.898 39.000 0.016 0.000 1.060 102 F HN 0.233 nan 8.300 nan 0.000 0.576 103 G N 1.067 109.923 108.800 0.094 0.000 2.198 103 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.260 103 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.260 103 G C 0.005 174.936 174.900 0.051 0.000 1.025 103 G CA -0.205 44.929 45.100 0.057 0.000 0.769 103 G HN 0.408 nan 8.290 nan 0.000 0.507 104 E N 1.043 121.271 120.200 0.048 0.000 2.324 104 E HA 0.374 4.723 4.350 -0.001 0.000 0.271 104 E C 1.055 177.650 176.600 -0.009 0.000 1.028 104 E CA 0.443 56.861 56.400 0.030 0.000 0.890 104 E CB 0.711 30.433 29.700 0.035 0.000 1.004 104 E HN 0.567 nan 8.360 nan 0.000 0.431 105 S N 2.609 118.310 115.700 0.001 0.000 2.632 105 S HA 0.084 4.554 4.470 -0.001 0.000 0.267 105 S C 0.727 175.316 174.600 -0.018 0.000 1.276 105 S CA -0.830 57.366 58.200 -0.007 0.000 0.998 105 S CB 1.289 64.493 63.200 0.006 0.000 0.953 105 S HN 0.396 nan 8.310 nan 0.000 0.547 106 D N 1.384 121.775 120.400 -0.016 0.000 2.106 106 D HA -0.207 4.432 4.640 -0.001 0.000 0.191 106 D C 2.027 178.314 176.300 -0.021 0.000 0.997 106 D CA 2.161 56.150 54.000 -0.018 0.000 0.834 106 D CB -0.449 40.346 40.800 -0.009 0.000 0.956 106 D HN 0.957 nan 8.370 nan 0.000 0.448 107 E N 0.809 121.000 120.200 -0.015 0.000 2.077 107 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 107 E C 2.429 179.007 176.600 -0.038 0.000 0.989 107 E CA 0.651 57.038 56.400 -0.021 0.000 0.800 107 E CB -0.621 29.072 29.700 -0.012 0.000 0.746 107 E HN 0.239 nan 8.360 nan 0.000 0.452 108 L N 0.589 121.792 121.223 -0.035 0.000 2.046 108 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 108 L C 2.495 179.322 176.870 -0.072 0.000 1.077 108 L CA 1.390 56.197 54.840 -0.056 0.000 0.747 108 L CB -0.193 41.852 42.059 -0.024 0.000 0.896 108 L HN 0.287 nan 8.230 nan 0.000 0.432 109 I N -0.303 120.237 120.570 -0.049 0.000 2.252 109 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 109 I C 2.590 178.670 176.117 -0.061 0.000 1.102 109 I CA 1.261 62.531 61.300 -0.049 0.000 1.385 109 I CB -0.683 37.296 38.000 -0.036 0.000 1.064 109 I HN 0.312 nan 8.210 nan 0.000 0.414 110 G N -0.056 108.709 108.800 -0.057 0.000 2.440 110 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.218 110 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.218 110 G C 1.565 176.420 174.900 -0.074 0.000 1.154 110 G CA 0.642 45.706 45.100 -0.061 0.000 0.767 110 G HN 0.422 nan 8.290 nan 0.000 0.552 111 Q N -0.052 119.696 119.800 -0.087 0.000 2.123 111 Q HA 0.022 4.361 4.340 -0.001 0.000 0.199 111 Q C 2.568 178.494 176.000 -0.122 0.000 0.966 111 Q CA 1.039 56.776 55.803 -0.111 0.000 0.845 111 Q CB -0.073 28.576 28.738 -0.148 0.000 0.907 111 Q HN 0.415 nan 8.270 nan 0.000 0.439 112 K N 0.079 120.399 120.400 -0.133 0.000 2.097 112 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 112 K C 2.070 178.634 176.600 -0.060 0.000 1.049 112 K CA 1.172 57.394 56.287 -0.109 0.000 0.933 112 K CB -0.051 32.390 32.500 -0.098 0.000 0.717 112 K HN 0.005 nan 8.250 nan 0.000 0.442 113 V N 1.401 121.270 119.914 -0.074 0.000 2.295 113 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 113 V C 2.354 178.384 176.094 -0.105 0.000 1.049 113 V CA 2.071 64.315 62.300 -0.092 0.000 1.024 113 V CB -0.666 31.089 31.823 -0.113 0.000 0.648 113 V HN 0.370 nan 8.190 nan 0.000 0.447 114 A N -1.019 121.746 122.820 -0.091 0.000 1.883 114 A HA -0.320 3.999 4.320 -0.001 0.000 0.217 114 A C 2.261 179.808 177.584 -0.062 0.000 1.186 114 A CA 2.214 54.200 52.037 -0.084 0.000 0.624 114 A CB -0.981 17.981 19.000 -0.063 0.000 0.822 114 A HN 0.712 nan 8.150 nan 0.000 0.444 115 H N -0.483 118.511 119.070 -0.127 0.000 2.353 115 H HA -0.041 4.515 4.556 -0.001 0.000 0.300 115 H C 2.325 177.589 175.328 -0.108 0.000 1.090 115 H CA 1.437 57.413 56.048 -0.120 0.000 1.327 115 H CB -0.005 29.670 29.762 -0.146 0.000 1.383 115 H HN 0.454 nan 8.280 nan 0.000 0.508 116 A N 0.892 123.619 122.820 -0.154 0.000 1.898 116 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 116 A C 2.391 179.848 177.584 -0.211 0.000 1.181 116 A CA 0.834 52.761 52.037 -0.183 0.000 0.620 116 A CB -0.504 18.440 19.000 -0.094 0.000 0.819 116 A HN 0.296 nan 8.150 nan 0.000 0.442 117 L N -0.266 120.845 121.223 -0.187 0.000 2.046 117 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 117 L C 2.953 179.711 176.870 -0.188 0.000 1.077 117 L CA 1.811 56.537 54.840 -0.189 0.000 0.747 117 L CB -1.356 40.590 42.059 -0.188 0.000 0.896 117 L HN 0.414 nan 8.230 nan 0.000 0.432 118 A N -1.110 121.591 122.820 -0.197 0.000 1.972 118 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 118 A C 1.964 179.425 177.584 -0.205 0.000 1.169 118 A CA 1.328 53.257 52.037 -0.181 0.000 0.635 118 A CB -0.312 18.592 19.000 -0.160 0.000 0.810 118 A HN 0.433 nan 8.150 nan 0.000 0.446 119 E N -1.382 118.650 120.200 -0.281 0.000 2.465 119 E HA 0.209 4.558 4.350 -0.001 0.000 0.191 119 E C 1.103 177.595 176.600 -0.180 0.000 1.053 119 E CA 0.608 56.859 56.400 -0.248 0.000 0.869 119 E CB 0.006 29.500 29.700 -0.344 0.000 0.977 119 E HN 0.785 nan 8.360 nan 0.000 0.483 120 G N 1.293 109.987 108.800 -0.177 0.000 2.157 120 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.239 120 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.239 120 G C 0.279 175.058 174.900 -0.202 0.000 0.982 120 G CA 0.009 45.009 45.100 -0.166 0.000 0.650 120 G HN 0.204 nan 8.290 nan 0.000 0.527 121 L N 0.777 121.872 121.223 -0.213 0.000 2.399 121 L HA 0.623 4.963 4.340 -0.001 0.000 0.266 121 L C 1.444 178.108 176.870 -0.342 0.000 1.114 121 L CA -0.260 54.429 54.840 -0.251 0.000 0.804 121 L CB 0.998 42.959 42.059 -0.165 0.000 1.146 121 L HN 0.198 nan 8.230 nan 0.000 0.451 122 G N 1.122 109.572 108.800 -0.584 0.000 2.476 122 G HA2 0.468 4.428 3.960 -0.001 0.000 0.269 122 G HA3 0.468 4.428 3.960 -0.001 0.000 0.269 122 G C -0.844 173.973 174.900 -0.139 0.000 1.195 122 G CA -0.290 44.367 45.100 -0.738 0.000 0.843 122 G HN 0.313 nan 8.290 nan 0.000 0.545 123 V N 2.102 122.060 119.914 0.073 0.000 2.531 123 V HA 0.327 4.446 4.120 -0.001 0.000 0.301 123 V C -0.159 176.086 176.094 0.252 0.000 1.034 123 V CA -0.538 61.860 62.300 0.163 0.000 0.865 123 V CB 1.742 33.564 31.823 -0.002 0.000 0.995 123 V HN 0.619 nan 8.190 nan 0.000 0.424 124 I N 4.596 125.295 120.570 0.216 0.000 2.291 124 I HA 0.564 4.733 4.170 -0.001 0.000 0.290 124 I C 0.528 176.672 176.117 0.045 0.000 1.050 124 I CA -0.135 61.207 61.300 0.071 0.000 1.245 124 I CB 1.230 39.248 38.000 0.031 0.000 1.405 124 I HN 0.671 nan 8.210 nan 0.000 0.478 125 A N 6.451 129.282 122.820 0.020 0.000 2.249 125 A HA 0.549 4.868 4.320 -0.001 0.000 0.314 125 A C -0.402 177.184 177.584 0.004 0.000 1.290 125 A CA -0.393 51.650 52.037 0.009 0.000 0.893 125 A CB 0.378 19.375 19.000 -0.005 0.000 1.165 125 A HN 0.765 nan 8.150 nan 0.000 0.530 126 C N 4.342 123.640 119.300 -0.004 0.000 2.350 126 C HA 0.736 5.196 4.460 -0.001 0.000 0.348 126 C C 0.380 175.349 174.990 -0.035 0.000 1.260 126 C CA -0.604 58.394 59.018 -0.034 0.000 1.966 126 C CB -0.159 27.537 27.740 -0.072 0.000 2.380 126 C HN 0.727 nan 8.230 nan 0.000 0.535 127 I N 0.454 121.011 120.570 -0.021 0.000 3.042 127 I HA 1.003 5.172 4.170 -0.001 0.000 0.310 127 I C -0.206 175.922 176.117 0.018 0.000 1.117 127 I CA -0.595 60.715 61.300 0.017 0.000 1.003 127 I CB 1.506 39.542 38.000 0.060 0.000 1.228 127 I HN 0.855 nan 8.210 nan 0.000 0.443 128 G N 2.936 111.772 108.800 0.060 0.000 2.384 128 G HA2 0.380 4.340 3.960 -0.001 0.000 0.300 128 G HA3 0.380 4.340 3.960 -0.001 0.000 0.300 128 G C -1.737 173.217 174.900 0.089 0.000 1.582 128 G CA -0.596 44.526 45.100 0.036 0.000 0.875 128 G HN 1.068 nan 8.290 nan 0.000 0.628 129 E N 1.101 121.379 120.200 0.131 0.000 2.222 129 E HA 0.552 4.901 4.350 -0.001 0.000 0.272 129 E C -0.432 176.256 176.600 0.147 0.000 0.982 129 E CA -0.554 55.936 56.400 0.149 0.000 0.842 129 E CB 1.914 31.736 29.700 0.203 0.000 1.144 129 E HN 0.464 nan 8.360 nan 0.000 0.397 130 K N 1.611 122.080 120.400 0.115 0.000 2.107 130 K HA 0.179 4.499 4.320 -0.001 0.000 0.251 130 K C 1.136 177.891 176.600 0.259 0.000 1.012 130 K CA -0.700 55.662 56.287 0.125 0.000 0.920 130 K CB 0.859 33.345 32.500 -0.023 0.000 1.033 130 K HN 0.382 nan 8.250 nan 0.000 0.478 131 L N 2.297 123.669 121.223 0.249 0.000 2.012 131 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 131 L C 1.912 178.761 176.870 -0.035 0.000 1.073 131 L CA 2.194 57.047 54.840 0.020 0.000 0.748 131 L CB -0.663 41.367 42.059 -0.048 0.000 0.891 131 L HN 0.894 nan 8.230 nan 0.000 0.431 132 D N -0.974 119.422 120.400 -0.007 0.000 2.178 132 D HA -0.274 4.365 4.640 -0.001 0.000 0.201 132 D C 1.578 177.875 176.300 -0.005 0.000 0.980 132 D CA 1.304 55.293 54.000 -0.019 0.000 0.842 132 D CB -0.252 40.539 40.800 -0.014 0.000 0.948 132 D HN 0.509 nan 8.370 nan 0.000 0.472 133 E N 0.418 120.632 120.200 0.024 0.000 2.072 133 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 133 E C 2.397 179.019 176.600 0.036 0.000 0.985 133 E CA 0.553 56.973 56.400 0.034 0.000 0.801 133 E CB -0.038 29.695 29.700 0.056 0.000 0.750 133 E HN 0.204 nan 8.360 nan 0.000 0.452 134 R N 1.218 121.753 120.500 0.059 0.000 2.081 134 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 134 R C 1.852 178.132 176.300 -0.032 0.000 1.131 134 R CA 1.506 57.632 56.100 0.042 0.000 0.960 134 R CB 0.072 30.408 30.300 0.060 0.000 0.856 134 R HN 0.158 nan 8.270 nan 0.000 0.436 135 E N -0.294 119.866 120.200 -0.067 0.000 2.150 135 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 135 E C 1.746 178.318 176.600 -0.047 0.000 0.985 135 E CA 0.958 57.311 56.400 -0.078 0.000 0.814 135 E CB -0.008 29.637 29.700 -0.092 0.000 0.752 135 E HN 0.453 nan 8.360 nan 0.000 0.466 136 A N 0.469 123.271 122.820 -0.030 0.000 2.168 136 A HA 0.126 4.445 4.320 -0.001 0.000 0.215 136 A C 1.750 179.323 177.584 -0.018 0.000 1.152 136 A CA 0.995 53.020 52.037 -0.021 0.000 0.716 136 A CB -0.362 18.631 19.000 -0.012 0.000 0.794 136 A HN 0.343 nan 8.150 nan 0.000 0.465 137 G N -1.889 106.900 108.800 -0.018 0.000 2.142 137 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.225 137 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.225 137 G C 0.327 175.214 174.900 -0.022 0.000 1.015 137 G CA 0.343 45.431 45.100 -0.019 0.000 0.716 137 G HN 0.621 nan 8.290 nan 0.000 0.508 138 I N 0.745 121.305 120.570 -0.016 0.000 3.936 138 I HA 0.254 4.423 4.170 -0.001 0.000 0.330 138 I C 2.131 178.226 176.117 -0.035 0.000 1.509 138 I CA 1.049 62.333 61.300 -0.026 0.000 1.126 138 I CB 0.207 38.201 38.000 -0.011 0.000 1.115 138 I HN 0.104 nan 8.210 nan 0.000 0.424 139 T N 0.174 114.716 114.554 -0.020 0.000 2.624 139 T HA -0.299 4.051 4.350 -0.001 0.000 0.268 139 T C 1.763 176.391 174.700 -0.119 0.000 1.041 139 T CA 2.248 64.345 62.100 -0.006 0.000 1.159 139 T CB -0.126 68.767 68.868 0.041 0.000 0.863 139 T HN 0.516 nan 8.240 nan 0.000 0.434 140 E N 0.678 120.738 120.200 -0.233 0.000 2.070 140 E HA -0.261 4.088 4.350 -0.001 0.000 0.197 140 E C 2.217 178.481 176.600 -0.560 0.000 1.004 140 E CA 1.611 57.689 56.400 -0.536 0.000 0.805 140 E CB -0.103 29.273 29.700 -0.540 0.000 0.744 140 E HN 0.358 nan 8.360 nan 0.000 0.451 141 K N -0.171 120.070 120.400 -0.265 0.000 2.063 141 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 141 K C 1.952 178.519 176.600 -0.054 0.000 1.048 141 K CA 1.468 57.687 56.287 -0.112 0.000 0.928 141 K CB -0.066 32.410 32.500 -0.040 0.000 0.713 141 K HN 0.047 nan 8.250 nan 0.000 0.442 142 V N 0.596 120.480 119.914 -0.050 0.000 2.379 142 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 142 V C 2.237 178.331 176.094 0.001 0.000 1.044 142 V CA 1.648 63.948 62.300 -0.001 0.000 1.036 142 V CB -0.146 31.695 31.823 0.029 0.000 0.664 142 V HN 0.408 nan 8.190 nan 0.000 0.453 143 V N -2.769 117.129 119.914 -0.027 0.000 2.453 143 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 143 V C 2.229 178.341 176.094 0.030 0.000 1.048 143 V CA 1.723 64.027 62.300 0.006 0.000 1.049 143 V CB -1.147 30.673 31.823 -0.005 0.000 0.672 143 V HN 0.448 nan 8.190 nan 0.000 0.457 144 F N 0.702 120.506 119.950 -0.243 0.000 2.293 144 F HA -0.030 4.496 4.527 -0.001 0.000 0.300 144 F C 2.789 178.349 175.800 -0.399 0.000 1.086 144 F CA 1.281 59.007 58.000 -0.458 0.000 1.375 144 F CB 0.042 38.862 39.000 -0.300 0.000 1.045 144 F HN 0.254 nan 8.300 nan 0.000 0.516 145 E N 0.167 120.361 120.200 -0.010 0.000 2.076 145 E HA -0.167 4.182 4.350 -0.001 0.000 0.190 145 E C 2.035 178.599 176.600 -0.061 0.000 0.979 145 E CA 0.586 56.969 56.400 -0.029 0.000 0.807 145 E CB -0.228 29.481 29.700 0.014 0.000 0.761 145 E HN 0.548 nan 8.360 nan 0.000 0.454 146 Q N 0.152 119.923 119.800 -0.049 0.000 2.170 146 Q HA -0.110 4.229 4.340 -0.001 0.000 0.203 146 Q C 2.059 178.006 176.000 -0.088 0.000 0.976 146 Q CA 1.513 57.289 55.803 -0.045 0.000 0.858 146 Q CB -0.040 28.689 28.738 -0.013 0.000 0.907 146 Q HN 0.171 nan 8.270 nan 0.000 0.433 147 T N 0.687 115.133 114.554 -0.180 0.000 2.857 147 T HA -0.092 4.257 4.350 -0.001 0.000 0.266 147 T C 1.669 176.190 174.700 -0.298 0.000 1.048 147 T CA 0.844 62.780 62.100 -0.274 0.000 1.139 147 T CB -0.018 68.531 68.868 -0.533 0.000 0.874 147 T HN 0.181 nan 8.240 nan 0.000 0.455 148 K N 0.924 121.108 120.400 -0.360 0.000 2.097 148 K HA -0.014 4.305 4.320 -0.001 0.000 0.206 148 K C 2.479 179.082 176.600 0.005 0.000 1.049 148 K CA 1.058 57.275 56.287 -0.116 0.000 0.933 148 K CB -0.234 32.243 32.500 -0.038 0.000 0.717 148 K HN 0.276 nan 8.250 nan 0.000 0.442 149 A N 1.186 123.989 122.820 -0.028 0.000 1.877 149 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 149 A C 2.034 179.613 177.584 -0.009 0.000 1.186 149 A CA 1.441 53.472 52.037 -0.010 0.000 0.620 149 A CB -0.481 18.507 19.000 -0.021 0.000 0.822 149 A HN 0.288 nan 8.150 nan 0.000 0.443 150 I N -0.461 120.099 120.570 -0.015 0.000 2.286 150 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 150 I C 2.914 179.017 176.117 -0.023 0.000 1.104 150 I CA 1.036 62.317 61.300 -0.033 0.000 1.397 150 I CB -0.242 37.743 38.000 -0.025 0.000 1.072 150 I HN 0.330 nan 8.210 nan 0.000 0.417 151 A N 0.145 123.035 122.820 0.117 0.000 1.930 151 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 151 A C 1.882 179.584 177.584 0.197 0.000 1.175 151 A CA 1.678 53.899 52.037 0.306 0.000 0.627 151 A CB -0.518 18.866 19.000 0.639 0.000 0.815 151 A HN 0.307 nan 8.150 nan 0.000 0.443 152 D N 0.408 120.891 120.400 0.139 0.000 2.311 152 D HA -0.087 4.552 4.640 -0.001 0.000 0.212 152 D C 0.783 177.097 176.300 0.024 0.000 0.972 152 D CA 0.788 54.841 54.000 0.089 0.000 0.887 152 D CB -0.202 40.639 40.800 0.070 0.000 0.915 152 D HN 0.427 nan 8.370 nan 0.000 0.497 153 N N -0.034 118.652 118.700 -0.024 0.000 2.251 153 N HA 0.045 4.785 4.740 -0.001 0.000 0.217 153 N C -0.640 174.780 175.510 -0.149 0.000 1.124 153 N CA 0.051 53.057 53.050 -0.074 0.000 0.843 153 N CB 1.959 40.398 38.487 -0.081 0.000 1.024 153 N HN -0.040 nan 8.380 nan 0.000 0.501 154 V N 0.907 120.706 119.914 -0.191 0.000 2.444 154 V HA 0.235 4.354 4.120 -0.001 0.000 0.294 154 V C 0.723 176.683 176.094 -0.224 0.000 1.022 154 V CA -0.431 61.633 62.300 -0.392 0.000 0.850 154 V CB 2.467 33.702 31.823 -0.981 0.000 0.992 154 V HN -0.091 nan 8.190 nan 0.000 0.426 155 K N 1.637 121.929 120.400 -0.180 0.000 2.350 155 K HA 0.187 4.506 4.320 -0.001 0.000 0.196 155 K C 0.213 176.800 176.600 -0.021 0.000 1.084 155 K CA 0.257 56.512 56.287 -0.053 0.000 0.967 155 K CB 0.443 32.918 32.500 -0.042 0.000 0.950 155 K HN 0.654 nan 8.250 nan 0.000 0.512 156 D N -0.982 119.357 120.400 -0.101 0.000 2.454 156 D HA 0.104 4.743 4.640 -0.001 0.000 0.247 156 D C -0.524 175.734 176.300 -0.070 0.000 1.129 156 D CA -0.556 53.427 54.000 -0.028 0.000 0.877 156 D CB 0.390 41.164 40.800 -0.043 0.000 1.082 156 D HN 0.008 nan 8.370 nan 0.000 0.537 157 W N 2.213 123.509 121.300 -0.006 0.000 3.077 157 W HA -0.032 4.628 4.660 -0.001 0.000 0.245 157 W C 2.404 178.922 176.519 -0.001 0.000 1.316 157 W CA 0.493 57.839 57.345 0.001 0.000 1.537 157 W CB 0.028 29.496 29.460 0.014 0.000 1.131 157 W HN 0.473 nan 8.180 nan 0.000 0.695 158 S N 0.640 116.434 115.700 0.156 0.000 2.423 158 S HA -0.145 4.324 4.470 -0.001 0.000 0.231 158 S C 1.347 175.982 174.600 0.059 0.000 1.014 158 S CA 0.925 59.187 58.200 0.103 0.000 0.965 158 S CB -0.225 63.010 63.200 0.058 0.000 0.785 158 S HN 0.342 nan 8.310 nan 0.000 0.495 159 K N 1.052 121.446 120.400 -0.010 0.000 2.498 159 K HA 0.361 4.680 4.320 -0.001 0.000 0.207 159 K C -0.934 175.644 176.600 -0.037 0.000 1.033 159 K CA -0.178 56.052 56.287 -0.096 0.000 1.138 159 K CB 1.088 33.450 32.500 -0.230 0.000 0.860 159 K HN 0.212 nan 8.250 nan 0.000 0.490 160 V N 1.676 121.623 119.914 0.055 0.000 2.459 160 V HA 0.288 4.407 4.120 -0.001 0.000 0.295 160 V C -0.195 175.982 176.094 0.138 0.000 1.029 160 V CA -0.959 61.386 62.300 0.075 0.000 0.874 160 V CB 1.959 33.764 31.823 -0.031 0.000 0.985 160 V HN -0.135 nan 8.190 nan 0.000 0.438 161 V N 6.143 126.098 119.914 0.068 0.000 2.409 161 V HA 0.445 4.565 4.120 -0.001 0.000 0.291 161 V C -0.098 175.974 176.094 -0.038 0.000 1.020 161 V CA -0.522 61.722 62.300 -0.094 0.000 0.848 161 V CB 1.711 33.228 31.823 -0.510 0.000 0.990 161 V HN 0.648 nan 8.190 nan 0.000 0.430 162 L N 4.214 125.446 121.223 0.015 0.000 2.326 162 L HA 0.708 5.047 4.340 -0.001 0.000 0.278 162 L C 0.470 177.330 176.870 -0.016 0.000 1.092 162 L CA -0.169 54.688 54.840 0.027 0.000 0.810 162 L CB 1.310 43.408 42.059 0.065 0.000 1.153 162 L HN 0.747 nan 8.230 nan 0.000 0.439 163 A N 3.592 126.409 122.820 -0.005 0.000 2.323 163 A HA 0.343 4.663 4.320 -0.001 0.000 0.305 163 A C -1.158 176.435 177.584 0.014 0.000 1.275 163 A CA -0.422 51.615 52.037 0.001 0.000 0.804 163 A CB 0.387 19.376 19.000 -0.018 0.000 1.152 163 A HN 0.564 nan 8.150 nan 0.000 0.487 164 Y N 2.389 122.645 120.300 -0.073 0.000 2.436 164 Y HA 0.406 4.955 4.550 -0.001 0.000 0.343 164 Y C -0.097 175.753 175.900 -0.084 0.000 1.008 164 Y CA -0.146 57.923 58.100 -0.052 0.000 1.241 164 Y CB 0.543 38.981 38.460 -0.038 0.000 1.153 164 Y HN 0.651 nan 8.280 nan 0.000 0.521 165 E N 8.935 128.697 120.200 -0.731 0.000 2.325 165 E HA 0.246 4.596 4.350 -0.001 0.000 0.248 165 E C -2.772 173.331 176.600 -0.829 0.000 0.912 165 E CA -2.296 53.627 56.400 -0.795 0.000 0.782 165 E CB 1.204 30.599 29.700 -0.509 0.000 1.264 165 E HN 0.471 nan 8.360 nan 0.000 0.417 166 P HA -0.049 nan 4.420 nan 0.000 0.267 166 P C 1.090 177.915 177.300 -0.792 0.000 1.205 166 P CA -0.050 62.516 63.100 -0.891 0.000 0.765 166 P CB 0.952 31.881 31.700 -1.284 0.000 0.828 167 V N 3.946 123.588 119.914 -0.453 0.000 2.392 167 V HA -0.208 3.912 4.120 -0.001 0.000 0.249 167 V C 2.000 177.990 176.094 -0.172 0.000 1.059 167 V CA 1.848 64.005 62.300 -0.238 0.000 1.051 167 V CB -1.350 30.406 31.823 -0.111 0.000 0.658 167 V HN 0.722 nan 8.190 nan 0.000 0.455 168 W N 0.466 121.746 121.300 -0.033 0.000 2.525 168 W HA 0.154 4.813 4.660 -0.001 0.000 0.259 168 W C 1.944 178.475 176.519 0.019 0.000 1.253 168 W CA 0.799 58.139 57.345 -0.009 0.000 1.262 168 W CB -0.792 28.666 29.460 -0.002 0.000 1.122 168 W HN 0.309 nan 8.180 nan 0.000 0.607 169 A N 1.029 123.659 122.820 -0.317 0.000 2.195 169 A HA 0.211 4.530 4.320 -0.001 0.000 0.210 169 A C 0.953 178.482 177.584 -0.093 0.000 1.165 169 A CA -0.109 51.819 52.037 -0.181 0.000 0.806 169 A CB -0.549 18.177 19.000 -0.457 0.000 0.847 169 A HN 0.180 nan 8.150 nan 0.000 0.482 170 I N 0.681 121.175 120.570 -0.127 0.000 2.421 170 I HA 0.312 4.481 4.170 -0.001 0.000 0.291 170 I C 1.517 177.641 176.117 0.011 0.000 1.089 170 I CA 0.883 62.142 61.300 -0.069 0.000 1.354 170 I CB 0.248 38.196 38.000 -0.086 0.000 1.413 170 I HN 0.419 nan 8.210 nan 0.000 0.513 171 G N 4.206 113.022 108.800 0.026 0.000 2.184 171 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.264 171 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.264 171 G C 0.894 175.829 174.900 0.057 0.000 0.975 171 G CA 0.861 45.986 45.100 0.043 0.000 0.642 171 G HN 0.662 nan 8.290 nan 0.000 0.536 172 T N -3.294 111.306 114.554 0.077 0.000 3.040 172 T HA 0.455 4.805 4.350 -0.001 0.000 0.252 172 T C 2.470 177.241 174.700 0.118 0.000 1.064 172 T CA 1.855 64.014 62.100 0.098 0.000 1.110 172 T CB 0.494 69.439 68.868 0.129 0.000 0.921 172 T HN 2.147 nan 8.240 nan 0.000 0.480 173 G N 1.335 110.220 108.800 0.142 0.000 2.259 173 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.217 173 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.217 173 G C -0.058 175.025 174.900 0.305 0.000 1.001 173 G CA -0.153 45.053 45.100 0.178 0.000 0.627 173 G HN 0.602 nan 8.290 nan 0.000 0.501 174 L N 1.820 123.219 121.223 0.294 0.000 2.410 174 L HA 0.510 4.850 4.340 -0.001 0.000 0.273 174 L C 0.876 178.032 176.870 0.477 0.000 1.152 174 L CA -0.553 54.505 54.840 0.363 0.000 0.855 174 L CB 0.243 42.535 42.059 0.389 0.000 1.129 174 L HN 0.411 nan 8.230 nan 0.000 0.463 175 W N 1.892 123.335 121.300 0.240 0.000 2.844 175 W HA 0.771 5.431 4.660 -0.001 0.000 0.340 175 W C -0.419 176.276 176.519 0.293 0.000 1.093 175 W CA -1.973 55.510 57.345 0.229 0.000 1.212 175 W CB 0.877 30.429 29.460 0.152 0.000 1.422 175 W HN 0.564 nan 8.180 nan 0.000 0.515 176 A N 2.625 125.687 122.820 0.403 0.000 2.498 176 A HA 0.388 4.707 4.320 -0.001 0.000 0.239 176 A C 0.917 178.516 177.584 0.025 0.000 1.068 176 A CA 0.456 52.668 52.037 0.291 0.000 0.766 176 A CB -0.364 18.799 19.000 0.271 0.000 1.003 176 A HN 0.663 nan 8.150 nan 0.000 0.497 177 T N 0.705 115.204 114.554 -0.092 0.000 2.855 177 T HA 0.262 4.611 4.350 -0.001 0.000 0.314 177 T C -1.783 172.902 174.700 -0.025 0.000 1.077 177 T CA -0.729 61.261 62.100 -0.183 0.000 1.095 177 T CB 0.317 69.087 68.868 -0.163 0.000 0.987 177 T HN 0.384 nan 8.240 nan 0.000 0.546 178 P HA -0.124 nan 4.420 nan 0.000 0.216 178 P C 1.547 178.842 177.300 -0.008 0.000 1.150 178 P CA 1.126 64.247 63.100 0.035 0.000 0.843 178 P CB 0.029 31.777 31.700 0.080 0.000 0.787 179 Q N -0.670 119.124 119.800 -0.010 0.000 2.079 179 Q HA -0.132 4.207 4.340 -0.001 0.000 0.200 179 Q C 2.306 178.311 176.000 0.009 0.000 0.974 179 Q CA 1.464 57.259 55.803 -0.012 0.000 0.840 179 Q CB -0.934 27.793 28.738 -0.019 0.000 0.898 179 Q HN 0.393 nan 8.270 nan 0.000 0.430 180 Q N -0.111 119.706 119.800 0.029 0.000 2.050 180 Q HA -0.119 4.220 4.340 -0.001 0.000 0.202 180 Q C 2.102 178.175 176.000 0.123 0.000 0.980 180 Q CA 1.394 57.251 55.803 0.089 0.000 0.840 180 Q CB -0.294 28.536 28.738 0.154 0.000 0.898 180 Q HN 0.439 nan 8.270 nan 0.000 0.424 181 A N 0.857 123.732 122.820 0.091 0.000 1.902 181 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 181 A C 2.053 179.655 177.584 0.030 0.000 1.181 181 A CA 1.742 53.842 52.037 0.105 0.000 0.623 181 A CB -0.591 18.312 19.000 -0.162 0.000 0.818 181 A HN 0.302 nan 8.150 nan 0.000 0.443 182 Q N 0.245 120.026 119.800 -0.032 0.000 2.084 182 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 182 Q C 1.906 177.938 176.000 0.054 0.000 0.978 182 Q CA 2.354 58.148 55.803 -0.015 0.000 0.844 182 Q CB -0.432 28.286 28.738 -0.033 0.000 0.898 182 Q HN 0.748 nan 8.270 nan 0.000 0.426 183 E N -1.037 119.187 120.200 0.040 0.000 2.058 183 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 183 E C 1.790 178.411 176.600 0.036 0.000 0.997 183 E CA 1.656 58.078 56.400 0.036 0.000 0.801 183 E CB 0.012 29.725 29.700 0.023 0.000 0.746 183 E HN 0.319 nan 8.360 nan 0.000 0.450 184 V N 0.795 120.715 119.914 0.009 0.000 2.379 184 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 184 V C 2.202 178.282 176.094 -0.024 0.000 1.044 184 V CA 1.887 64.115 62.300 -0.121 0.000 1.036 184 V CB -0.649 30.862 31.823 -0.520 0.000 0.664 184 V HN 0.416 nan 8.190 nan 0.000 0.453 185 H N -0.329 118.704 119.070 -0.062 0.000 2.353 185 H HA -0.181 4.374 4.556 -0.001 0.000 0.300 185 H C 2.442 177.801 175.328 0.051 0.000 1.090 185 H CA 1.812 57.874 56.048 0.023 0.000 1.327 185 H CB 0.257 30.066 29.762 0.078 0.000 1.383 185 H HN 0.522 nan 8.280 nan 0.000 0.508 186 E N 1.347 121.658 120.200 0.184 0.000 2.106 186 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 186 E C 1.921 178.602 176.600 0.136 0.000 0.984 186 E CA 0.785 57.266 56.400 0.134 0.000 0.806 186 E CB 0.205 29.966 29.700 0.102 0.000 0.750 186 E HN 0.381 nan 8.360 nan 0.000 0.458 187 K N 0.163 120.652 120.400 0.149 0.000 2.103 187 K HA -0.070 4.249 4.320 -0.001 0.000 0.204 187 K C 2.273 179.085 176.600 0.353 0.000 1.052 187 K CA 0.754 57.192 56.287 0.252 0.000 0.945 187 K CB -0.024 32.602 32.500 0.211 0.000 0.722 187 K HN 0.202 nan 8.250 nan 0.000 0.443 188 L N 0.434 121.802 121.223 0.241 0.000 2.083 188 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 188 L C 2.673 179.625 176.870 0.137 0.000 1.083 188 L CA 1.116 56.066 54.840 0.183 0.000 0.752 188 L CB -0.283 41.795 42.059 0.032 0.000 0.899 188 L HN 0.166 nan 8.230 nan 0.000 0.433 189 R N 0.022 120.586 120.500 0.106 0.000 2.090 189 R HA -0.095 4.244 4.340 -0.001 0.000 0.228 189 R C 2.222 178.553 176.300 0.052 0.000 1.110 189 R CA 1.190 57.326 56.100 0.061 0.000 0.973 189 R CB -0.336 30.000 30.300 0.060 0.000 0.869 189 R HN 0.370 nan 8.270 nan 0.000 0.440 190 G N -0.775 108.078 108.800 0.088 0.000 2.471 190 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.219 190 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.219 190 G C 1.055 175.975 174.900 0.033 0.000 1.125 190 G CA 0.191 45.325 45.100 0.057 0.000 0.775 190 G HN 0.508 nan 8.290 nan 0.000 0.548 191 W N 0.636 121.852 121.300 -0.139 0.000 2.494 191 W HA 0.205 4.865 4.660 -0.001 0.000 0.286 191 W C 2.159 178.591 176.519 -0.144 0.000 1.218 191 W CA 0.428 57.628 57.345 -0.241 0.000 1.313 191 W CB 0.024 29.093 29.460 -0.651 0.000 1.105 191 W HN 0.076 nan 8.180 nan 0.000 0.561 192 L N 0.952 122.259 121.223 0.140 0.000 2.141 192 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 192 L C 2.516 179.253 176.870 -0.221 0.000 1.094 192 L CA 1.759 56.551 54.840 -0.080 0.000 0.763 192 L CB -0.875 41.083 42.059 -0.170 0.000 0.908 192 L HN -0.023 nan 8.230 nan 0.000 0.437 193 K N 0.493 120.792 120.400 -0.169 0.000 2.057 193 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 193 K C 2.184 178.629 176.600 -0.258 0.000 1.049 193 K CA 1.909 58.089 56.287 -0.179 0.000 0.931 193 K CB -0.035 32.395 32.500 -0.117 0.000 0.714 193 K HN 0.319 nan 8.250 nan 0.000 0.440 194 S N -1.205 114.280 115.700 -0.359 0.000 2.470 194 S HA -0.045 4.425 4.470 -0.001 0.000 0.225 194 S C 1.321 175.493 174.600 -0.714 0.000 1.006 194 S CA 0.724 58.616 58.200 -0.513 0.000 0.934 194 S CB -0.228 62.617 63.200 -0.592 0.000 0.778 194 S HN 0.499 nan 8.310 nan 0.000 0.517 195 H N -0.751 117.924 119.070 -0.658 0.000 3.058 195 H HA 0.456 5.011 4.556 -0.001 0.000 0.258 195 H C 1.206 176.278 175.328 -0.425 0.000 1.015 195 H CA 0.443 56.070 56.048 -0.701 0.000 1.210 195 H CB 0.816 29.701 29.762 -1.462 0.000 1.481 195 H HN 0.193 nan 8.280 nan 0.000 0.492 196 V N -0.900 118.854 119.914 -0.266 0.000 3.949 196 V HA 0.299 4.418 4.120 -0.001 0.000 0.195 196 V C 0.319 176.313 176.094 -0.168 0.000 1.114 196 V CA 0.485 62.681 62.300 -0.174 0.000 1.384 196 V CB 0.717 32.374 31.823 -0.276 0.000 1.685 196 V HN 0.348 nan 8.190 nan 0.000 0.492 197 S N -1.447 114.134 115.700 -0.199 0.000 2.611 197 S HA 0.312 4.781 4.470 -0.001 0.000 0.268 197 S C -0.208 174.303 174.600 -0.147 0.000 1.156 197 S CA -0.414 57.697 58.200 -0.148 0.000 0.817 197 S CB 1.446 64.586 63.200 -0.100 0.000 1.122 197 S HN 0.244 nan 8.310 nan 0.000 0.466 198 D N 1.453 121.788 120.400 -0.109 0.000 2.092 198 D HA -0.067 4.573 4.640 -0.001 0.000 0.193 198 D C 2.244 178.497 176.300 -0.078 0.000 0.994 198 D CA 2.183 56.131 54.000 -0.087 0.000 0.828 198 D CB -0.829 39.933 40.800 -0.063 0.000 0.963 198 D HN 0.735 nan 8.370 nan 0.000 0.450 199 A N 0.615 123.396 122.820 -0.066 0.000 1.933 199 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 199 A C 2.570 180.119 177.584 -0.059 0.000 1.175 199 A CA 1.200 53.209 52.037 -0.046 0.000 0.628 199 A CB -0.697 18.287 19.000 -0.027 0.000 0.814 199 A HN 0.155 nan 8.150 nan 0.000 0.444 200 V N -0.240 119.608 119.914 -0.110 0.000 2.358 200 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 200 V C 3.061 179.038 176.094 -0.196 0.000 1.047 200 V CA 1.831 64.022 62.300 -0.182 0.000 1.035 200 V CB -1.168 30.421 31.823 -0.390 0.000 0.658 200 V HN 0.619 nan 8.190 nan 0.000 0.452 201 A N -0.833 121.877 122.820 -0.183 0.000 1.883 201 A HA -0.305 4.014 4.320 -0.001 0.000 0.217 201 A C 2.123 179.668 177.584 -0.065 0.000 1.186 201 A CA 2.148 54.106 52.037 -0.131 0.000 0.624 201 A CB -0.550 18.387 19.000 -0.105 0.000 0.822 201 A HN 0.507 nan 8.150 nan 0.000 0.444 202 Q N -0.066 119.705 119.800 -0.048 0.000 2.230 202 Q HA -0.065 4.274 4.340 -0.001 0.000 0.202 202 Q C 2.288 178.288 176.000 0.001 0.000 0.963 202 Q CA 1.744 57.537 55.803 -0.016 0.000 0.866 202 Q CB -0.220 28.509 28.738 -0.014 0.000 0.931 202 Q HN 0.827 nan 8.270 nan 0.000 0.452 203 S N -2.494 113.205 115.700 -0.002 0.000 2.492 203 S HA 0.131 4.601 4.470 -0.001 0.000 0.218 203 S C 0.715 175.342 174.600 0.044 0.000 1.016 203 S CA -0.247 57.969 58.200 0.027 0.000 0.916 203 S CB 0.167 63.388 63.200 0.035 0.000 0.791 203 S HN 0.047 nan 8.310 nan 0.000 0.513 204 T N 3.791 118.361 114.554 0.025 0.000 2.761 204 T HA 0.392 4.741 4.350 -0.001 0.000 0.296 204 T C -0.162 174.564 174.700 0.043 0.000 0.934 204 T CA -0.272 61.861 62.100 0.055 0.000 1.091 204 T CB 0.452 69.331 68.868 0.018 0.000 0.896 204 T HN 0.207 nan 8.240 nan 0.000 0.515 205 R N 2.899 123.420 120.500 0.036 0.000 2.449 205 R HA 0.299 4.639 4.340 -0.001 0.000 0.296 205 R C -0.127 176.172 176.300 -0.002 0.000 1.047 205 R CA 0.141 56.245 56.100 0.007 0.000 1.018 205 R CB -0.066 30.192 30.300 -0.069 0.000 0.962 205 R HN 0.592 nan 8.270 nan 0.000 0.428 206 I N 5.760 126.356 120.570 0.042 0.000 2.390 206 I HA 0.311 4.480 4.170 -0.001 0.000 0.283 206 I C 0.220 176.438 176.117 0.168 0.000 1.016 206 I CA -0.653 60.664 61.300 0.028 0.000 1.151 206 I CB 0.678 38.648 38.000 -0.050 0.000 1.293 206 I HN 0.531 nan 8.210 nan 0.000 0.458 207 I N 3.198 123.843 120.570 0.127 0.000 2.676 207 I HA 0.531 4.700 4.170 -0.001 0.000 0.309 207 I C -1.228 175.137 176.117 0.413 0.000 0.990 207 I CA -0.752 60.679 61.300 0.220 0.000 1.168 207 I CB 1.761 39.800 38.000 0.065 0.000 1.343 207 I HN 0.490 nan 8.210 nan 0.000 0.482 208 Y N 2.875 123.399 120.300 0.373 0.000 2.377 208 Y HA 0.778 5.328 4.550 -0.001 0.000 0.339 208 Y C -0.191 175.898 175.900 0.316 0.000 1.011 208 Y CA -0.403 57.949 58.100 0.420 0.000 1.093 208 Y CB 1.746 40.467 38.460 0.435 0.000 1.201 208 Y HN 0.857 nan 8.280 nan 0.000 0.455 209 G N 1.537 109.803 108.800 -0.891 0.000 2.563 209 G HA2 0.565 4.524 3.960 -0.001 0.000 0.302 209 G HA3 0.565 4.524 3.960 -0.001 0.000 0.302 209 G C -0.760 173.497 174.900 -1.072 0.000 1.301 209 G CA -0.785 43.862 45.100 -0.756 0.000 0.965 209 G HN 1.423 nan 8.290 nan 0.000 0.480 210 G N -0.511 107.979 108.800 -0.517 0.000 2.273 210 G HA2 0.421 4.380 3.960 -0.001 0.000 0.208 210 G HA3 0.421 4.380 3.960 -0.001 0.000 0.208 210 G C 0.246 175.158 174.900 0.020 0.000 1.779 210 G CA 0.253 45.187 45.100 -0.277 0.000 1.173 210 G HN 1.800 nan 8.290 nan 0.000 0.616 211 S N -1.841 113.864 115.700 0.009 0.000 3.749 211 S HA -0.211 4.258 4.470 -0.001 0.000 0.348 211 S C 0.879 175.464 174.600 -0.025 0.000 1.045 211 S CA 0.686 58.913 58.200 0.044 0.000 1.051 211 S CB -1.366 61.919 63.200 0.142 0.000 0.898 211 S HN 1.735 nan 8.310 nan 0.000 0.472 212 V N 2.267 122.140 119.914 -0.068 0.000 2.521 212 V HA 0.503 4.622 4.120 -0.001 0.000 0.286 212 V C 1.059 177.024 176.094 -0.216 0.000 1.034 212 V CA 0.682 62.841 62.300 -0.234 0.000 1.045 212 V CB 1.079 32.680 31.823 -0.371 0.000 0.974 212 V HN 0.713 nan 8.190 nan 0.000 0.480 213 T N 1.247 115.630 114.554 -0.285 0.000 2.864 213 T HA 0.553 4.902 4.350 -0.001 0.000 0.289 213 T C 1.279 175.866 174.700 -0.188 0.000 1.082 213 T CA -0.023 61.964 62.100 -0.187 0.000 1.009 213 T CB 1.602 70.364 68.868 -0.177 0.000 1.234 213 T HN 0.642 nan 8.240 nan 0.000 0.526 214 G N -0.233 108.505 108.800 -0.103 0.000 2.475 214 G HA2 0.022 3.981 3.960 -0.001 0.000 0.220 214 G HA3 0.022 3.981 3.960 -0.001 0.000 0.220 214 G C 1.350 176.188 174.900 -0.104 0.000 1.125 214 G CA 0.845 45.899 45.100 -0.077 0.000 0.755 214 G HN 1.112 nan 8.290 nan 0.000 0.565 215 G N 0.961 109.676 108.800 -0.141 0.000 2.453 215 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.215 215 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.215 215 G C 1.441 176.206 174.900 -0.226 0.000 1.147 215 G CA 1.062 46.076 45.100 -0.142 0.000 0.802 215 G HN 0.623 nan 8.290 nan 0.000 0.535 216 N N 0.175 118.633 118.700 -0.404 0.000 2.220 216 N HA -0.033 4.706 4.740 -0.001 0.000 0.195 216 N C 1.867 177.145 175.510 -0.386 0.000 1.123 216 N CA 0.713 53.404 53.050 -0.599 0.000 0.874 216 N CB -0.934 36.654 38.487 -1.499 0.000 0.995 216 N HN 0.344 nan 8.380 nan 0.000 0.498 217 C N 0.280 119.410 119.300 -0.283 0.000 2.440 217 C HA 0.161 4.620 4.460 -0.001 0.000 0.278 217 C C 2.111 177.161 174.990 0.101 0.000 1.295 217 C CA 0.334 59.237 59.018 -0.191 0.000 1.738 217 C CB -0.847 26.782 27.740 -0.184 0.000 1.987 217 C HN 0.280 nan 8.230 nan 0.000 0.492 218 K N 0.895 121.316 120.400 0.035 0.000 2.097 218 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 218 K C 2.272 178.915 176.600 0.072 0.000 1.050 218 K CA 1.470 57.792 56.287 0.057 0.000 0.938 218 K CB -0.283 32.224 32.500 0.011 0.000 0.718 218 K HN 0.621 nan 8.250 nan 0.000 0.442 219 E N 0.935 121.171 120.200 0.060 0.000 2.107 219 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 219 E C 2.022 178.703 176.600 0.135 0.000 0.982 219 E CA 0.625 57.081 56.400 0.094 0.000 0.809 219 E CB 0.113 29.890 29.700 0.128 0.000 0.756 219 E HN 0.214 nan 8.360 nan 0.000 0.459 220 L N 0.098 121.422 121.223 0.168 0.000 2.056 220 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 220 L C 2.498 179.531 176.870 0.272 0.000 1.078 220 L CA 1.024 56.008 54.840 0.238 0.000 0.749 220 L CB -0.287 41.959 42.059 0.312 0.000 0.901 220 L HN 0.122 nan 8.230 nan 0.000 0.433 221 A N -0.269 122.762 122.820 0.351 0.000 2.066 221 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 221 A C 2.447 180.077 177.584 0.076 0.000 1.157 221 A CA 1.458 53.620 52.037 0.208 0.000 0.670 221 A CB -0.521 18.596 19.000 0.194 0.000 0.804 221 A HN 0.513 nan 8.150 nan 0.000 0.453 222 S N -0.549 115.196 115.700 0.075 0.000 2.447 222 S HA -0.052 4.417 4.470 -0.001 0.000 0.233 222 S C 0.857 175.515 174.600 0.096 0.000 1.006 222 S CA 0.176 58.408 58.200 0.055 0.000 0.957 222 S CB -0.300 62.928 63.200 0.047 0.000 0.773 222 S HN 0.527 nan 8.310 nan 0.000 0.507 223 Q N 1.180 121.026 119.800 0.076 0.000 2.337 223 Q HA 0.186 4.526 4.340 -0.001 0.000 0.270 223 Q C 0.937 177.025 176.000 0.148 0.000 1.002 223 Q CA 0.262 56.098 55.803 0.054 0.000 0.888 223 Q CB 0.241 28.973 28.738 -0.010 0.000 1.222 223 Q HN 0.652 nan 8.270 nan 0.000 0.400 224 H N 1.190 120.267 119.070 0.013 0.000 2.387 224 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 224 H C 0.239 175.593 175.328 0.043 0.000 1.099 224 H CA 0.944 57.006 56.048 0.024 0.000 1.315 224 H CB 0.675 30.451 29.762 0.024 0.000 1.380 224 H HN 0.560 nan 8.280 nan 0.000 0.513 225 D N 0.623 121.128 120.400 0.174 0.000 2.395 225 D HA 0.093 4.732 4.640 -0.001 0.000 0.213 225 D C -0.423 175.996 176.300 0.197 0.000 1.110 225 D CA 0.141 54.246 54.000 0.175 0.000 0.835 225 D CB 1.053 41.968 40.800 0.191 0.000 0.965 225 D HN 0.023 nan 8.370 nan 0.000 0.505 226 V N 2.138 122.093 119.914 0.069 0.000 2.348 226 V HA 0.083 4.202 4.120 -0.001 0.000 0.270 226 V C 0.456 176.600 176.094 0.082 0.000 1.037 226 V CA -0.184 62.114 62.300 -0.002 0.000 0.872 226 V CB 1.668 33.409 31.823 -0.136 0.000 1.002 226 V HN -0.063 nan 8.190 nan 0.000 0.464 227 D N 3.889 124.349 120.400 0.101 0.000 2.402 227 D HA 0.423 5.063 4.640 -0.001 0.000 0.216 227 D C 0.822 177.025 176.300 -0.162 0.000 1.128 227 D CA 0.955 55.008 54.000 0.089 0.000 0.833 227 D CB 1.274 42.126 40.800 0.088 0.000 0.971 227 D HN 0.780 nan 8.370 nan 0.000 0.503 228 G N -0.127 108.404 108.800 -0.449 0.000 2.350 228 G HA2 0.217 4.176 3.960 -0.001 0.000 0.282 228 G HA3 0.217 4.176 3.960 -0.001 0.000 0.282 228 G C -1.834 172.603 174.900 -0.772 0.000 1.314 228 G CA -1.036 43.432 45.100 -1.054 0.000 0.915 228 G HN -0.020 nan 8.290 nan 0.000 0.499 229 F N -0.890 119.016 119.950 -0.073 0.000 2.601 229 F HA 0.750 5.276 4.527 -0.001 0.000 0.309 229 F C -0.411 175.429 175.800 0.066 0.000 1.089 229 F CA -0.912 57.125 58.000 0.060 0.000 0.940 229 F CB 2.184 41.236 39.000 0.086 0.000 1.273 229 F HN 0.495 nan 8.300 nan 0.000 0.450 230 L N 3.353 124.729 121.223 0.254 0.000 2.305 230 L HA 0.829 5.168 4.340 -0.001 0.000 0.284 230 L C -1.232 175.702 176.870 0.107 0.000 1.013 230 L CA -0.566 54.362 54.840 0.147 0.000 0.819 230 L CB 1.309 43.414 42.059 0.077 0.000 1.227 230 L HN 0.377 nan 8.230 nan 0.000 0.417 231 V N 5.510 125.493 119.914 0.115 0.000 2.495 231 V HA 0.705 4.825 4.120 -0.001 0.000 0.298 231 V C 0.593 176.689 176.094 0.002 0.000 1.031 231 V CA 0.039 62.385 62.300 0.076 0.000 0.871 231 V CB 0.938 32.880 31.823 0.197 0.000 0.988 231 V HN 0.869 nan 8.190 nan 0.000 0.432 232 G N 2.850 111.649 108.800 -0.001 0.000 2.543 232 G HA2 0.293 4.253 3.960 -0.001 0.000 0.221 232 G HA3 0.293 4.253 3.960 -0.001 0.000 0.221 232 G C 1.408 176.302 174.900 -0.011 0.000 1.902 232 G CA 0.663 45.762 45.100 -0.001 0.000 0.838 232 G HN 0.915 nan 8.290 nan 0.000 0.650 233 G N 1.095 109.893 108.800 -0.003 0.000 2.513 233 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.219 233 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.219 233 G C 1.941 176.827 174.900 -0.024 0.000 1.160 233 G CA 1.985 47.079 45.100 -0.010 0.000 0.767 233 G HN 0.848 nan 8.290 nan 0.000 0.571 234 A N 0.787 123.598 122.820 -0.015 0.000 2.119 234 A HA 0.161 4.480 4.320 -0.001 0.000 0.217 234 A C 2.580 180.158 177.584 -0.010 0.000 1.153 234 A CA 1.892 53.933 52.037 0.007 0.000 0.692 234 A CB -0.462 18.557 19.000 0.032 0.000 0.799 234 A HN 0.781 nan 8.150 nan 0.000 0.458 235 S N -0.173 115.438 115.700 -0.148 0.000 2.507 235 S HA 0.004 4.473 4.470 -0.001 0.000 0.235 235 S C 1.303 175.722 174.600 -0.301 0.000 0.988 235 S CA 1.009 58.892 58.200 -0.529 0.000 0.944 235 S CB -0.550 62.306 63.200 -0.573 0.000 0.762 235 S HN 0.469 nan 8.310 nan 0.000 0.526 236 L N -0.033 121.084 121.223 -0.177 0.000 2.611 236 L HA 0.389 4.728 4.340 -0.001 0.000 0.229 236 L C 0.498 177.288 176.870 -0.133 0.000 1.137 236 L CA 0.057 54.763 54.840 -0.224 0.000 0.901 236 L CB -0.187 41.754 42.059 -0.197 0.000 1.098 236 L HN 0.113 nan 8.230 nan 0.000 0.456 237 K N -0.043 120.327 120.400 -0.050 0.000 2.328 237 K HA 0.354 4.673 4.320 -0.001 0.000 0.246 237 K C -1.717 174.922 176.600 0.065 0.000 0.955 237 K CA -1.841 54.445 56.287 -0.001 0.000 0.817 237 K CB 2.015 34.521 32.500 0.010 0.000 1.208 237 K HN -0.384 nan 8.250 nan 0.000 0.432 238 P HA -0.259 nan 4.420 nan 0.000 0.218 238 P C 0.738 178.092 177.300 0.089 0.000 1.146 238 P CA 1.397 64.539 63.100 0.070 0.000 0.813 238 P CB 0.138 31.860 31.700 0.038 0.000 0.778 239 E N -1.141 119.107 120.200 0.080 0.000 2.338 239 E HA -0.195 4.154 4.350 -0.001 0.000 0.197 239 E C 1.734 178.414 176.600 0.133 0.000 1.007 239 E CA 0.237 56.682 56.400 0.074 0.000 0.849 239 E CB -1.015 28.709 29.700 0.040 0.000 0.774 239 E HN 0.066 nan 8.360 nan 0.000 0.506 240 F N 2.249 122.206 119.950 0.012 0.000 2.147 240 F HA -0.248 4.279 4.527 -0.001 0.000 0.301 240 F C 2.028 177.854 175.800 0.043 0.000 1.084 240 F CA 1.251 59.270 58.000 0.033 0.000 1.268 240 F CB -0.420 38.614 39.000 0.057 0.000 1.009 240 F HN -0.102 nan 8.300 nan 0.000 0.486 241 V N 0.338 120.258 119.914 0.010 0.000 2.287 241 V HA -0.326 3.793 4.120 -0.001 0.000 0.248 241 V C 2.222 178.273 176.094 -0.072 0.000 1.053 241 V CA 2.228 64.480 62.300 -0.080 0.000 1.027 241 V CB -0.761 31.056 31.823 -0.010 0.000 0.646 241 V HN 0.276 nan 8.190 nan 0.000 0.447 242 D N 0.029 120.418 120.400 -0.019 0.000 2.149 242 D HA -0.157 4.482 4.640 -0.001 0.000 0.198 242 D C 2.080 178.383 176.300 0.005 0.000 0.990 242 D CA 1.514 55.511 54.000 -0.004 0.000 0.839 242 D CB -0.098 40.705 40.800 0.004 0.000 0.948 242 D HN 0.430 nan 8.370 nan 0.000 0.460 243 I N 0.740 121.304 120.570 -0.010 0.000 2.252 243 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 243 I C 2.478 178.658 176.117 0.106 0.000 1.102 243 I CA 0.570 61.901 61.300 0.052 0.000 1.385 243 I CB -0.146 37.882 38.000 0.048 0.000 1.064 243 I HN -0.083 nan 8.210 nan 0.000 0.414 244 I N 1.129 121.630 120.570 -0.114 0.000 2.264 244 I HA -0.298 3.872 4.170 -0.001 0.000 0.248 244 I C 1.184 177.366 176.117 0.108 0.000 1.111 244 I CA 1.351 62.608 61.300 -0.072 0.000 1.382 244 I CB -0.394 37.438 38.000 -0.281 0.000 1.060 244 I HN 0.297 nan 8.210 nan 0.000 0.418 245 N N 0.930 119.666 118.700 0.060 0.000 2.346 245 N HA 0.175 4.914 4.740 -0.001 0.000 0.225 245 N C 1.382 176.922 175.510 0.050 0.000 1.144 245 N CA 0.421 53.521 53.050 0.084 0.000 0.837 245 N CB 0.421 38.938 38.487 0.051 0.000 1.069 245 N HN 0.248 nan 8.380 nan 0.000 0.487 246 A N 0.402 123.261 122.820 0.065 0.000 2.019 246 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 246 A C 2.125 179.600 177.584 -0.181 0.000 1.164 246 A CA 1.341 53.392 52.037 0.024 0.000 0.644 246 A CB -0.038 19.117 19.000 0.258 0.000 0.805 246 A HN 0.067 nan 8.150 nan 0.000 0.449 247 K N -0.667 119.470 120.400 -0.438 0.000 2.459 247 K HA 0.085 4.404 4.320 -0.001 0.000 0.193 247 K C 0.152 176.294 176.600 -0.764 0.000 1.030 247 K CA 0.411 56.284 56.287 -0.689 0.000 1.026 247 K CB 0.039 31.939 32.500 -1.000 0.000 0.809 247 K HN 0.673 nan 8.250 nan 0.000 0.504 248 H N 0.000 119.007 119.070 -0.106 0.000 2.539 248 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 248 H CA 0.000 56.008 56.048 -0.067 0.000 1.023 248 H CB 0.000 29.726 29.762 -0.061 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496