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 3bwo_1_D DATA FIRST_RESID 17 DATA SEQUENCE NIPMSDFVVN LDHGDPTAYE EYWRKMGDRC TVTIRGCDLM SYFSDMTNLC DATA SEQUENCE WFLEPELEDA IKDLHGVVGN AATEDRYIVV GTGSTQLCQA AVHALSSLAR DATA SEQUENCE SQPVSVVAAA PFYSTYVEET TYVRSGMYKW EGDAWGFDKK GPYIELVTSP DATA SEQUENCE NNPDGTIRET VVXXXXXXXA KVIHDFAYYW PHYTPITRRQ DHDIMLFTFS DATA SEQUENCE XITGHAGSRI GWALVKDKEV AKKMVEYIIV NSIGVSKESQ VRTAKILNVL DATA SEQUENCE KETCKSESES ENFFKYGREM MKNRWEKLRE VVKESDAFTL PKYPEAFCNY DATA SEQUENCE FGKSLESYPA FAWLGTKEET DLVSELRRHK VMSRAGERCG SDKKHVRVSM DATA SEQUENCE LSREDVFNVF LERLANM 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 17 N HA 0.000 nan 4.740 nan 0.000 0.220 17 N C 0.000 175.521 175.510 0.018 0.000 1.280 17 N CA 0.000 53.055 53.050 0.008 0.000 0.885 17 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 18 I N 0.989 121.559 120.570 0.000 0.000 2.661 18 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 18 I C -2.317 173.746 176.117 -0.089 0.000 1.734 18 I CA -0.984 60.315 61.300 -0.002 0.000 1.018 18 I CB 1.686 39.718 38.000 0.053 0.000 1.532 18 I HN 0.423 nan 8.210 nan 0.000 0.488 19 P HA 0.377 nan 4.420 nan 0.000 0.331 19 P C 0.120 177.152 177.300 -0.448 0.000 1.426 19 P CA 0.276 63.220 63.100 -0.259 0.000 0.880 19 P CB 0.834 32.386 31.700 -0.248 0.000 2.175 20 M N -2.981 116.250 119.600 -0.614 0.000 1.597 20 M HA -0.064 4.416 4.480 -0.000 0.000 0.334 20 M C 1.394 177.355 176.300 -0.564 0.000 0.851 20 M CA 0.682 55.353 55.300 -1.047 0.000 1.118 20 M CB -0.733 31.543 32.600 -0.539 0.000 2.245 20 M HN 0.142 nan 8.290 nan 0.000 0.879 21 S N 0.729 116.250 115.700 -0.298 0.000 2.500 21 S HA -0.092 4.378 4.470 -0.000 0.000 0.239 21 S C 0.365 174.897 174.600 -0.113 0.000 0.989 21 S CA 2.021 60.132 58.200 -0.149 0.000 0.951 21 S CB -0.453 62.679 63.200 -0.114 0.000 0.759 21 S HN 0.621 nan 8.310 nan 0.000 0.523 22 D N 0.364 120.653 120.400 -0.184 0.000 2.395 22 D HA 0.255 4.895 4.640 -0.000 0.000 0.226 22 D C -0.516 175.858 176.300 0.123 0.000 1.146 22 D CA -0.004 53.965 54.000 -0.052 0.000 0.830 22 D CB -0.040 40.725 40.800 -0.058 0.000 0.958 22 D HN 0.453 nan 8.370 nan 0.000 0.501 23 F N 0.983 120.941 119.950 0.013 0.000 2.411 23 F HA 0.246 4.773 4.527 -0.000 0.000 0.355 23 F C 0.421 176.236 175.800 0.025 0.000 1.117 23 F CA -1.164 56.848 58.000 0.020 0.000 1.139 23 F CB 1.099 40.111 39.000 0.021 0.000 1.120 23 F HN -0.285 nan 8.300 nan 0.000 0.493 24 V N 5.712 125.750 119.914 0.205 0.000 2.427 24 V HA 0.056 4.176 4.120 -0.000 0.000 0.268 24 V C 0.133 176.274 176.094 0.078 0.000 1.046 24 V CA -0.528 61.841 62.300 0.115 0.000 0.970 24 V CB 0.993 32.862 31.823 0.077 0.000 1.001 24 V HN 0.377 nan 8.190 nan 0.000 0.476 25 V N 5.398 125.361 119.914 0.081 0.000 2.389 25 V HA 0.208 4.328 4.120 -0.000 0.000 0.264 25 V C 0.497 176.582 176.094 -0.014 0.000 1.049 25 V CA -0.330 61.998 62.300 0.047 0.000 0.932 25 V CB 0.940 32.819 31.823 0.093 0.000 1.011 25 V HN 0.854 nan 8.190 nan 0.000 0.475 26 N N 5.778 124.448 118.700 -0.050 0.000 2.527 26 N HA 0.370 5.110 4.740 -0.000 0.000 0.236 26 N C -0.338 175.007 175.510 -0.276 0.000 0.999 26 N CA -0.257 52.709 53.050 -0.140 0.000 0.935 26 N CB 1.082 39.510 38.487 -0.099 0.000 1.132 26 N HN 0.645 nan 8.380 nan 0.000 0.511 27 L N 2.585 123.641 121.223 -0.278 0.000 3.209 27 L HA 0.254 4.594 4.340 -0.000 0.000 0.279 27 L C 0.849 177.584 176.870 -0.224 0.000 1.301 27 L CA -0.117 54.554 54.840 -0.282 0.000 1.004 27 L CB 0.587 42.442 42.059 -0.339 0.000 1.402 27 L HN 0.394 nan 8.230 nan 0.000 0.577 28 D N -0.572 119.646 120.400 -0.302 0.000 2.216 28 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 28 D C 0.975 177.243 176.300 -0.053 0.000 0.960 28 D CA 0.579 54.489 54.000 -0.150 0.000 0.861 28 D CB 0.390 41.122 40.800 -0.113 0.000 0.985 28 D HN 0.504 nan 8.370 nan 0.000 0.493 29 H N -2.346 116.776 119.070 0.087 0.000 2.530 29 H HA 0.628 5.184 4.556 -0.000 0.000 0.342 29 H C 0.714 176.179 175.328 0.228 0.000 1.312 29 H CA -0.906 55.217 56.048 0.126 0.000 1.376 29 H CB 0.837 30.649 29.762 0.084 0.000 1.692 29 H HN -0.095 nan 8.280 nan 0.000 0.622 30 G N -0.222 108.894 108.800 0.526 0.000 4.125 30 G HA2 0.080 4.040 3.960 -0.000 0.000 0.301 30 G HA3 0.080 4.040 3.960 -0.000 0.000 0.301 30 G C -0.628 174.432 174.900 0.265 0.000 1.273 30 G CA -0.387 44.995 45.100 0.470 0.000 1.095 30 G HN 0.679 nan 8.290 nan 0.000 0.582 31 D N 2.066 122.615 120.400 0.248 0.000 2.342 31 D HA 0.169 4.809 4.640 -0.000 0.000 0.260 31 D C -1.512 174.847 176.300 0.098 0.000 1.278 31 D CA -1.840 52.186 54.000 0.043 0.000 0.910 31 D CB 1.489 42.167 40.800 -0.203 0.000 1.079 31 D HN 0.122 nan 8.370 nan 0.000 0.496 32 P HA 0.024 nan 4.420 nan 0.000 0.225 32 P C 0.373 177.777 177.300 0.174 0.000 1.768 32 P CA -0.044 63.165 63.100 0.182 0.000 0.943 32 P CB -0.597 31.283 31.700 0.300 0.000 1.936 33 T N -3.519 111.087 114.554 0.086 0.000 3.160 33 T HA 0.117 4.467 4.350 -0.000 0.000 0.257 33 T C 1.674 176.403 174.700 0.049 0.000 1.147 33 T CA 0.527 62.667 62.100 0.067 0.000 1.064 33 T CB -0.226 68.667 68.868 0.041 0.000 0.949 33 T HN 0.115 nan 8.240 nan 0.000 0.526 34 A N 0.678 123.476 122.820 -0.035 0.000 2.014 34 A HA 0.126 4.446 4.320 -0.000 0.000 0.218 34 A C 1.573 179.059 177.584 -0.164 0.000 1.163 34 A CA 0.516 52.444 52.037 -0.181 0.000 0.652 34 A CB -0.775 17.988 19.000 -0.395 0.000 0.808 34 A HN 0.635 nan 8.150 nan 0.000 0.449 35 Y N -0.293 120.122 120.300 0.193 0.000 2.490 35 Y HA 0.110 4.660 4.550 -0.000 0.000 0.281 35 Y C 2.019 178.104 175.900 0.308 0.000 1.174 35 Y CA 0.485 58.754 58.100 0.282 0.000 1.295 35 Y CB -0.195 38.510 38.460 0.409 0.000 1.062 35 Y HN 0.480 nan 8.280 nan 0.000 0.522 36 E N 0.718 121.102 120.200 0.306 0.000 2.110 36 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 36 E C 1.967 178.691 176.600 0.207 0.000 0.988 36 E CA 1.049 57.591 56.400 0.236 0.000 0.804 36 E CB 0.200 29.971 29.700 0.118 0.000 0.745 36 E HN 0.289 nan 8.360 nan 0.000 0.458 37 E N 0.246 120.542 120.200 0.162 0.000 2.023 37 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 37 E C 1.827 178.459 176.600 0.053 0.000 1.003 37 E CA 1.290 57.754 56.400 0.106 0.000 0.809 37 E CB -0.748 29.025 29.700 0.122 0.000 0.755 37 E HN 0.410 nan 8.360 nan 0.000 0.449 38 Y N -0.354 119.877 120.300 -0.115 0.000 2.069 38 Y HA -0.286 4.264 4.550 -0.000 0.000 0.278 38 Y C 2.231 177.929 175.900 -0.338 0.000 1.175 38 Y CA 2.537 60.381 58.100 -0.428 0.000 1.134 38 Y CB -0.795 37.219 38.460 -0.743 0.000 0.965 38 Y HN 0.106 nan 8.280 nan 0.000 0.498 39 W N 0.158 121.511 121.300 0.089 0.000 2.465 39 W HA -0.054 4.606 4.660 -0.000 0.000 0.268 39 W C 2.722 179.197 176.519 -0.073 0.000 1.242 39 W CA 0.977 58.327 57.345 0.007 0.000 1.248 39 W CB -0.219 29.320 29.460 0.132 0.000 1.118 39 W HN -0.062 nan 8.180 nan 0.000 0.587 40 R N 1.314 121.891 120.500 0.129 0.000 2.090 40 R HA -0.105 4.235 4.340 -0.000 0.000 0.228 40 R C 1.708 177.992 176.300 -0.026 0.000 1.110 40 R CA 1.175 57.310 56.100 0.059 0.000 0.973 40 R CB -0.131 30.197 30.300 0.047 0.000 0.869 40 R HN 0.146 nan 8.270 nan 0.000 0.440 41 K N -0.228 120.099 120.400 -0.121 0.000 2.217 41 K HA -0.020 4.300 4.320 -0.000 0.000 0.202 41 K C 1.926 178.405 176.600 -0.201 0.000 1.051 41 K CA 0.831 57.014 56.287 -0.173 0.000 0.952 41 K CB 0.039 32.390 32.500 -0.248 0.000 0.736 41 K HN 0.118 nan 8.250 nan 0.000 0.453 42 M N 0.549 119.998 119.600 -0.251 0.000 2.446 42 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 42 M C 1.291 177.558 176.300 -0.055 0.000 1.066 42 M CA 1.221 56.414 55.300 -0.178 0.000 1.087 42 M CB -1.483 31.061 32.600 -0.094 0.000 1.406 42 M HN 0.368 nan 8.290 nan 0.000 0.459 43 G N 1.242 110.025 108.800 -0.028 0.000 2.575 43 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 43 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 43 G C 0.219 175.125 174.900 0.010 0.000 1.264 43 G CA 0.426 45.520 45.100 -0.009 0.000 0.935 43 G HN 0.367 nan 8.290 nan 0.000 0.568 44 D N 0.883 121.284 120.400 0.002 0.000 2.265 44 D HA -0.046 4.594 4.640 -0.000 0.000 0.208 44 D C 2.490 178.791 176.300 0.003 0.000 0.977 44 D CA 1.432 55.433 54.000 0.002 0.000 0.871 44 D CB -0.166 40.632 40.800 -0.003 0.000 0.925 44 D HN 0.645 nan 8.370 nan 0.000 0.485 45 R N -0.197 120.307 120.500 0.005 0.000 2.293 45 R HA -0.003 4.337 4.340 -0.000 0.000 0.219 45 R C 1.171 177.479 176.300 0.013 0.000 1.091 45 R CA 0.711 56.815 56.100 0.007 0.000 1.004 45 R CB -0.666 29.640 30.300 0.009 0.000 0.865 45 R HN 0.249 nan 8.270 nan 0.000 0.469 46 C N 0.261 119.576 119.300 0.025 0.000 2.912 46 C HA 0.142 4.602 4.460 -0.000 0.000 0.274 46 C C 0.768 175.745 174.990 -0.023 0.000 1.248 46 C CA -0.268 58.756 59.018 0.011 0.000 1.694 46 C CB -0.136 27.644 27.740 0.065 0.000 2.024 46 C HN 0.370 nan 8.230 nan 0.000 0.605 47 T N 2.116 116.663 114.554 -0.011 0.000 2.933 47 T HA 0.216 4.566 4.350 -0.000 0.000 0.306 47 T C -0.062 174.618 174.700 -0.033 0.000 1.045 47 T CA 0.792 62.881 62.100 -0.018 0.000 1.143 47 T CB 0.542 69.404 68.868 -0.010 0.000 1.003 47 T HN 0.102 nan 8.240 nan 0.000 0.540 48 V N 4.186 124.078 119.914 -0.036 0.000 2.459 48 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 48 V C 0.326 176.402 176.094 -0.031 0.000 1.029 48 V CA -0.706 61.568 62.300 -0.043 0.000 0.874 48 V CB 2.056 33.845 31.823 -0.056 0.000 0.985 48 V HN 0.964 nan 8.190 nan 0.000 0.438 49 T N 6.346 120.882 114.554 -0.030 0.000 2.786 49 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 49 T C -0.430 174.256 174.700 -0.024 0.000 0.992 49 T CA -0.143 61.943 62.100 -0.023 0.000 0.954 49 T CB 0.885 69.742 68.868 -0.020 0.000 0.934 49 T HN 0.390 nan 8.240 nan 0.000 0.440 50 I N 3.135 123.693 120.570 -0.021 0.000 2.436 50 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 50 I C 0.517 176.623 176.117 -0.017 0.000 1.010 50 I CA -1.017 60.271 61.300 -0.021 0.000 1.098 50 I CB 1.574 39.560 38.000 -0.022 0.000 1.266 50 I HN 0.296 nan 8.210 nan 0.000 0.434 51 R N 3.221 123.712 120.500 -0.016 0.000 2.560 51 R HA 0.233 4.572 4.340 -0.000 0.000 0.270 51 R C 1.271 177.562 176.300 -0.015 0.000 1.074 51 R CA -0.079 56.013 56.100 -0.014 0.000 1.140 51 R CB 0.843 31.136 30.300 -0.012 0.000 1.073 51 R HN 0.895 nan 8.270 nan 0.000 0.527 52 G N 0.398 109.190 108.800 -0.014 0.000 2.479 52 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 52 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 52 G C 1.197 176.088 174.900 -0.017 0.000 1.115 52 G CA 1.003 46.093 45.100 -0.015 0.000 0.757 52 G HN 0.755 nan 8.290 nan 0.000 0.560 53 C N -0.577 118.715 119.300 -0.014 0.000 2.906 53 C HA 0.374 4.834 4.460 -0.000 0.000 0.274 53 C C -0.070 174.913 174.990 -0.012 0.000 1.257 53 C CA -1.470 57.540 59.018 -0.013 0.000 1.695 53 C CB -0.463 27.272 27.740 -0.009 0.000 1.958 53 C HN 0.115 nan 8.230 nan 0.000 0.619 54 D N 1.203 121.594 120.400 -0.013 0.000 2.329 54 D HA 0.416 5.056 4.640 -0.000 0.000 0.246 54 D C 0.899 177.190 176.300 -0.015 0.000 1.111 54 D CA -0.090 53.904 54.000 -0.011 0.000 0.941 54 D CB 0.606 41.399 40.800 -0.012 0.000 1.169 54 D HN 0.382 nan 8.370 nan 0.000 0.441 55 L N -0.269 120.951 121.223 -0.006 0.000 3.742 55 L HA -0.287 4.053 4.340 -0.000 0.000 0.431 55 L C 1.322 178.173 176.870 -0.031 0.000 1.220 55 L CA 0.111 54.947 54.840 -0.007 0.000 0.863 55 L CB -1.556 40.497 42.059 -0.010 0.000 1.751 55 L HN 0.453 nan 8.230 nan 0.000 0.922 56 M N -1.356 118.224 119.600 -0.033 0.000 2.216 56 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 56 M C 1.510 177.742 176.300 -0.113 0.000 1.080 56 M CA 1.061 56.318 55.300 -0.072 0.000 1.153 56 M CB 0.043 32.612 32.600 -0.051 0.000 1.356 56 M HN 0.458 nan 8.290 nan 0.000 0.432 57 S N -0.503 115.172 115.700 -0.042 0.000 2.566 57 S HA -0.034 4.436 4.470 -0.000 0.000 0.280 57 S C 0.714 175.264 174.600 -0.084 0.000 1.343 57 S CA -0.165 58.022 58.200 -0.022 0.000 1.036 57 S CB 0.407 63.686 63.200 0.132 0.000 0.866 57 S HN 0.282 nan 8.310 nan 0.000 0.526 58 Y N 1.674 121.832 120.300 -0.236 0.000 2.373 58 Y HA 0.096 4.646 4.550 -0.000 0.000 0.293 58 Y C 0.363 176.111 175.900 -0.253 0.000 1.129 58 Y CA 0.519 58.399 58.100 -0.367 0.000 1.226 58 Y CB 0.088 38.103 38.460 -0.741 0.000 1.000 58 Y HN 0.493 nan 8.280 nan 0.000 0.549 59 F N -1.238 118.927 119.950 0.359 0.000 2.404 59 F HA 0.258 4.785 4.527 -0.000 0.000 0.339 59 F C 1.130 177.101 175.800 0.286 0.000 1.105 59 F CA -0.460 57.763 58.000 0.371 0.000 1.087 59 F CB 1.370 40.445 39.000 0.126 0.000 1.143 59 F HN -0.310 nan 8.300 nan 0.000 0.491 60 S N -0.108 115.894 115.700 0.503 0.000 2.452 60 S HA 0.012 4.482 4.470 -0.000 0.000 0.225 60 S C -0.349 174.394 174.600 0.238 0.000 1.057 60 S CA 0.534 58.912 58.200 0.296 0.000 0.949 60 S CB 0.086 63.430 63.200 0.240 0.000 0.836 60 S HN 0.701 nan 8.310 nan 0.000 0.518 61 D N -0.191 120.376 120.400 0.279 0.000 2.333 61 D HA 0.233 4.873 4.640 -0.000 0.000 0.225 61 D C 0.474 176.902 176.300 0.213 0.000 1.345 61 D CA -0.219 53.891 54.000 0.183 0.000 0.971 61 D CB 0.365 41.234 40.800 0.115 0.000 1.451 61 D HN -0.185 nan 8.370 nan 0.000 0.561 62 M N 1.169 120.848 119.600 0.131 0.000 2.213 62 M HA -0.061 4.419 4.480 -0.000 0.000 0.263 62 M C 1.728 178.074 176.300 0.077 0.000 1.062 62 M CA 1.082 56.423 55.300 0.067 0.000 1.105 62 M CB -1.206 31.329 32.600 -0.107 0.000 1.385 62 M HN 0.368 nan 8.290 nan 0.000 0.417 63 T N 1.043 115.632 114.554 0.059 0.000 2.996 63 T HA -0.085 4.265 4.350 -0.000 0.000 0.271 63 T C 0.941 175.683 174.700 0.070 0.000 1.126 63 T CA 0.683 62.813 62.100 0.050 0.000 1.103 63 T CB -0.391 68.500 68.868 0.037 0.000 0.870 63 T HN 0.259 nan 8.240 nan 0.000 0.528 64 N N 0.472 119.231 118.700 0.098 0.000 2.405 64 N HA 0.218 4.958 4.740 -0.000 0.000 0.299 64 N C 0.677 176.242 175.510 0.092 0.000 1.075 64 N CA -0.491 52.609 53.050 0.085 0.000 0.884 64 N CB 1.688 40.211 38.487 0.060 0.000 1.194 64 N HN -0.046 nan 8.380 nan 0.000 0.491 65 L N 3.106 124.359 121.223 0.049 0.000 1.990 65 L HA -0.052 4.287 4.340 -0.000 0.000 0.213 65 L C 1.186 178.013 176.870 -0.072 0.000 1.072 65 L CA 1.759 56.594 54.840 -0.008 0.000 0.755 65 L CB -0.431 41.549 42.059 -0.132 0.000 0.889 65 L HN 0.662 nan 8.230 nan 0.000 0.432 66 C N 2.241 121.414 119.300 -0.212 0.000 2.262 66 C HA 0.148 4.608 4.460 -0.000 0.000 0.413 66 C C 1.664 176.319 174.990 -0.559 0.000 1.019 66 C CA -0.825 57.828 59.018 -0.609 0.000 1.320 66 C CB -1.778 25.607 27.740 -0.592 0.000 1.657 66 C HN 0.729 nan 8.230 nan 0.000 0.510 67 W N 3.215 124.393 121.300 -0.203 0.000 2.848 67 W HA 0.053 4.713 4.660 -0.000 0.000 0.241 67 W C 0.802 177.399 176.519 0.131 0.000 1.289 67 W CA -0.333 57.024 57.345 0.021 0.000 1.396 67 W CB -1.189 28.377 29.460 0.178 0.000 1.138 67 W HN 0.809 nan 8.180 nan 0.000 0.677 68 F N -0.076 119.851 119.950 -0.037 0.000 2.641 68 F HA 0.443 4.970 4.527 -0.000 0.000 0.302 68 F C 0.162 175.971 175.800 0.015 0.000 1.098 68 F CA -0.978 57.036 58.000 0.024 0.000 1.318 68 F CB -0.948 37.901 39.000 -0.252 0.000 1.035 68 F HN -0.232 nan 8.300 nan 0.000 0.551 69 L N 2.286 123.457 121.223 -0.087 0.000 2.257 69 L HA 0.422 4.762 4.340 -0.000 0.000 0.290 69 L C -0.080 176.800 176.870 0.016 0.000 1.044 69 L CA -0.778 54.033 54.840 -0.048 0.000 0.810 69 L CB 0.563 42.527 42.059 -0.158 0.000 1.193 69 L HN 0.109 nan 8.230 nan 0.000 0.425 70 E N 6.770 126.990 120.200 0.033 0.000 2.366 70 E HA 0.177 4.527 4.350 -0.000 0.000 0.266 70 E C -1.855 174.731 176.600 -0.024 0.000 1.015 70 E CA -1.354 55.057 56.400 0.018 0.000 0.906 70 E CB 1.157 30.862 29.700 0.008 0.000 0.979 70 E HN 0.495 nan 8.360 nan 0.000 0.443 71 P HA -0.230 nan 4.420 nan 0.000 0.216 71 P C 0.259 177.521 177.300 -0.064 0.000 1.157 71 P CA 1.615 64.695 63.100 -0.033 0.000 0.880 71 P CB 0.205 31.896 31.700 -0.014 0.000 0.791 72 E N -1.039 119.122 120.200 -0.066 0.000 2.118 72 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 72 E C 1.879 178.396 176.600 -0.140 0.000 0.992 72 E CA 0.867 57.211 56.400 -0.093 0.000 0.804 72 E CB -0.812 28.836 29.700 -0.086 0.000 0.741 72 E HN 0.145 nan 8.360 nan 0.000 0.458 73 L N 1.174 122.307 121.223 -0.150 0.000 2.109 73 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 73 L C 2.207 178.917 176.870 -0.266 0.000 1.086 73 L CA 1.786 56.492 54.840 -0.223 0.000 0.760 73 L CB -0.255 41.691 42.059 -0.189 0.000 0.910 73 L HN 0.077 nan 8.230 nan 0.000 0.437 74 E N -0.749 119.336 120.200 -0.191 0.000 2.077 74 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 74 E C 1.566 178.055 176.600 -0.185 0.000 0.989 74 E CA 1.535 57.822 56.400 -0.187 0.000 0.800 74 E CB -0.001 29.633 29.700 -0.110 0.000 0.746 74 E HN 0.535 nan 8.360 nan 0.000 0.452 75 D N 0.351 120.663 120.400 -0.146 0.000 2.117 75 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 75 D C 1.886 178.093 176.300 -0.155 0.000 0.982 75 D CA 1.303 55.229 54.000 -0.123 0.000 0.828 75 D CB -0.440 40.305 40.800 -0.092 0.000 0.967 75 D HN 0.300 nan 8.370 nan 0.000 0.464 76 A N 1.139 123.840 122.820 -0.199 0.000 1.892 76 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 76 A C 2.408 179.809 177.584 -0.304 0.000 1.188 76 A CA 1.228 53.122 52.037 -0.237 0.000 0.631 76 A CB -0.877 17.951 19.000 -0.286 0.000 0.822 76 A HN 0.207 nan 8.150 nan 0.000 0.447 77 I N -0.560 119.744 120.570 -0.444 0.000 2.127 77 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 77 I C 2.552 178.517 176.117 -0.252 0.000 1.075 77 I CA 1.899 62.837 61.300 -0.603 0.000 1.334 77 I CB -0.366 37.060 38.000 -0.956 0.000 1.040 77 I HN 0.322 nan 8.210 nan 0.000 0.405 78 K N 0.501 120.809 120.400 -0.153 0.000 2.026 78 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 78 K C 1.762 178.356 176.600 -0.011 0.000 1.048 78 K CA 1.649 57.917 56.287 -0.031 0.000 0.929 78 K CB -0.284 32.186 32.500 -0.050 0.000 0.713 78 K HN 0.302 nan 8.250 nan 0.000 0.439 79 D N 1.316 121.684 120.400 -0.053 0.000 2.117 79 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 79 D C 1.930 178.228 176.300 -0.003 0.000 0.987 79 D CA 0.741 54.725 54.000 -0.027 0.000 0.829 79 D CB -0.255 40.517 40.800 -0.046 0.000 0.961 79 D HN 0.084 nan 8.370 nan 0.000 0.460 80 L N 0.643 121.839 121.223 -0.045 0.000 1.989 80 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 80 L C 2.402 179.308 176.870 0.060 0.000 1.071 80 L CA 1.548 56.383 54.840 -0.007 0.000 0.749 80 L CB -0.349 41.654 42.059 -0.093 0.000 0.890 80 L HN 0.194 nan 8.230 nan 0.000 0.431 81 H N -0.872 118.246 119.070 0.080 0.000 2.456 81 H HA -0.079 4.477 4.556 -0.000 0.000 0.296 81 H C 2.031 177.354 175.328 -0.009 0.000 1.079 81 H CA 1.174 57.229 56.048 0.012 0.000 1.322 81 H CB -0.261 29.483 29.762 -0.031 0.000 1.388 81 H HN 0.422 nan 8.280 nan 0.000 0.538 82 G N -0.167 108.705 108.800 0.119 0.000 2.421 82 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 82 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 82 G C 1.904 176.848 174.900 0.073 0.000 1.143 82 G CA 0.592 45.734 45.100 0.071 0.000 0.784 82 G HN 0.274 nan 8.290 nan 0.000 0.541 83 V N 0.198 120.166 119.914 0.089 0.000 2.535 83 V HA -0.046 4.074 4.120 -0.000 0.000 0.246 83 V C 2.847 179.035 176.094 0.157 0.000 1.045 83 V CA 1.027 63.404 62.300 0.128 0.000 1.058 83 V CB 0.481 32.389 31.823 0.142 0.000 0.689 83 V HN 0.230 nan 8.190 nan 0.000 0.461 84 V N 0.180 120.120 119.914 0.043 0.000 2.788 84 V HA 0.209 4.329 4.120 -0.000 0.000 0.251 84 V C 1.954 177.999 176.094 -0.081 0.000 1.068 84 V CA 1.269 63.462 62.300 -0.178 0.000 1.090 84 V CB -0.638 31.010 31.823 -0.292 0.000 0.710 84 V HN 0.694 nan 8.190 nan 0.000 0.467 85 G N 2.069 110.864 108.800 -0.009 0.000 2.168 85 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.257 85 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.257 85 G C 0.703 175.561 174.900 -0.070 0.000 0.997 85 G CA 0.742 45.835 45.100 -0.012 0.000 0.708 85 G HN 0.682 nan 8.290 nan 0.000 0.520 86 N N 0.199 118.813 118.700 -0.143 0.000 2.416 86 N HA 0.445 5.185 4.740 -0.000 0.000 0.177 86 N C 0.738 176.209 175.510 -0.064 0.000 1.036 86 N CA 1.350 54.287 53.050 -0.188 0.000 0.901 86 N CB 0.070 38.233 38.487 -0.539 0.000 0.976 86 N HN 1.462 nan 8.380 nan 0.000 0.444 87 A N -0.493 122.248 122.820 -0.131 0.000 2.515 87 A HA 0.800 5.120 4.320 -0.000 0.000 0.298 87 A C -1.121 176.362 177.584 -0.169 0.000 1.059 87 A CA -0.532 51.391 52.037 -0.190 0.000 0.698 87 A CB 1.344 20.087 19.000 -0.428 0.000 1.289 87 A HN 0.354 nan 8.150 nan 0.000 0.404 88 A N 0.640 123.394 122.820 -0.109 0.000 2.331 88 A HA 0.597 4.917 4.320 -0.000 0.000 0.283 88 A C 0.985 178.529 177.584 -0.066 0.000 1.142 88 A CA 0.387 52.378 52.037 -0.077 0.000 0.812 88 A CB -0.019 18.939 19.000 -0.070 0.000 1.074 88 A HN 1.807 nan 8.150 nan 0.000 0.497 89 T N -1.084 113.443 114.554 -0.046 0.000 3.043 89 T HA 0.138 4.488 4.350 -0.000 0.000 0.272 89 T C 0.356 175.031 174.700 -0.042 0.000 0.990 89 T CA 0.202 62.285 62.100 -0.028 0.000 0.897 89 T CB -0.150 68.716 68.868 -0.002 0.000 1.111 89 T HN 0.757 nan 8.240 nan 0.000 0.529 90 E N 2.077 122.248 120.200 -0.050 0.000 2.343 90 E HA 0.163 4.513 4.350 -0.000 0.000 0.269 90 E C -0.841 175.707 176.600 -0.087 0.000 1.047 90 E CA -0.243 56.119 56.400 -0.063 0.000 0.874 90 E CB 0.281 29.951 29.700 -0.050 0.000 1.033 90 E HN 0.156 nan 8.360 nan 0.000 0.409 91 D N 0.983 121.313 120.400 -0.117 0.000 2.699 91 D HA -0.207 4.433 4.640 -0.000 0.000 0.239 91 D C -0.406 175.767 176.300 -0.212 0.000 1.136 91 D CA 1.375 55.284 54.000 -0.152 0.000 0.668 91 D CB -0.963 39.780 40.800 -0.096 0.000 1.060 91 D HN 0.736 nan 8.370 nan 0.000 0.429 92 R N -1.650 118.666 120.500 -0.307 0.000 2.709 92 R HA 0.475 4.815 4.340 -0.000 0.000 0.270 92 R C -1.369 174.679 176.300 -0.420 0.000 1.038 92 R CA -0.943 54.953 56.100 -0.339 0.000 0.872 92 R CB 0.617 30.858 30.300 -0.098 0.000 1.259 92 R HN -0.125 nan 8.270 nan 0.000 0.473 93 Y N 1.230 121.547 120.300 0.028 0.000 2.308 93 Y HA 0.477 5.027 4.550 -0.000 0.000 0.329 93 Y C 0.612 176.538 175.900 0.044 0.000 1.111 93 Y CA -0.795 57.318 58.100 0.021 0.000 1.179 93 Y CB 1.267 39.734 38.460 0.012 0.000 1.201 93 Y HN 0.298 nan 8.280 nan 0.000 0.483 94 I N 4.103 124.770 120.570 0.163 0.000 2.331 94 I HA 0.355 4.524 4.170 -0.000 0.000 0.292 94 I C -0.906 175.274 176.117 0.106 0.000 0.998 94 I CA -0.744 60.639 61.300 0.138 0.000 1.267 94 I CB 0.921 38.957 38.000 0.061 0.000 1.386 94 I HN 0.265 nan 8.210 nan 0.000 0.476 95 V N 7.342 127.351 119.914 0.159 0.000 2.531 95 V HA 0.344 4.464 4.120 -0.000 0.000 0.301 95 V C -0.147 176.076 176.094 0.214 0.000 1.034 95 V CA -0.736 61.628 62.300 0.106 0.000 0.865 95 V CB 2.259 34.153 31.823 0.117 0.000 0.995 95 V HN 0.483 nan 8.190 nan 0.000 0.424 96 V N 4.312 124.345 119.914 0.197 0.000 2.716 96 V HA 1.018 5.138 4.120 -0.000 0.000 0.304 96 V C 0.364 176.674 176.094 0.360 0.000 1.053 96 V CA 0.479 62.960 62.300 0.302 0.000 0.984 96 V CB 1.723 33.695 31.823 0.248 0.000 1.021 96 V HN 1.081 nan 8.190 nan 0.000 0.467 97 G N 1.776 110.748 108.800 0.286 0.000 2.718 97 G HA2 0.430 4.390 3.960 -0.000 0.000 0.295 97 G HA3 0.430 4.390 3.960 -0.000 0.000 0.295 97 G C -0.451 174.544 174.900 0.159 0.000 1.421 97 G CA 0.015 45.243 45.100 0.214 0.000 0.902 97 G HN 1.018 nan 8.290 nan 0.000 0.501 98 T N 0.286 114.900 114.554 0.100 0.000 2.933 98 T HA 0.504 4.854 4.350 -0.000 0.000 0.263 98 T C 1.025 175.781 174.700 0.094 0.000 0.925 98 T CA 1.481 63.631 62.100 0.084 0.000 1.156 98 T CB -1.180 67.713 68.868 0.041 0.000 0.916 98 T HN 2.450 nan 8.240 nan 0.000 0.601 99 G N 3.112 111.981 108.800 0.115 0.000 2.733 99 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 99 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 99 G C 0.649 175.604 174.900 0.092 0.000 1.373 99 G CA -0.042 45.118 45.100 0.100 0.000 0.838 99 G HN 0.965 nan 8.290 nan 0.000 0.588 100 S N -0.735 115.002 115.700 0.062 0.000 2.423 100 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 100 S C 2.740 177.374 174.600 0.056 0.000 1.014 100 S CA 2.572 60.794 58.200 0.036 0.000 0.965 100 S CB -0.444 62.745 63.200 -0.018 0.000 0.785 100 S HN 2.158 nan 8.310 nan 0.000 0.495 101 T N -0.134 114.461 114.554 0.067 0.000 2.849 101 T HA -0.160 4.190 4.350 -0.000 0.000 0.270 101 T C 1.777 176.521 174.700 0.073 0.000 1.066 101 T CA 1.858 64.002 62.100 0.074 0.000 1.130 101 T CB -0.453 68.450 68.868 0.057 0.000 0.864 101 T HN 0.648 nan 8.240 nan 0.000 0.481 102 Q N -0.910 118.944 119.800 0.090 0.000 2.163 102 Q HA 0.055 4.395 4.340 -0.000 0.000 0.198 102 Q C 2.079 178.146 176.000 0.112 0.000 0.954 102 Q CA 0.402 56.283 55.803 0.130 0.000 0.851 102 Q CB -0.031 28.792 28.738 0.141 0.000 0.928 102 Q HN 0.394 nan 8.270 nan 0.000 0.459 103 L N 0.599 121.877 121.223 0.091 0.000 2.046 103 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 103 L C 2.601 179.467 176.870 -0.006 0.000 1.077 103 L CA 1.275 56.156 54.840 0.068 0.000 0.747 103 L CB -1.672 40.437 42.059 0.083 0.000 0.896 103 L HN 0.476 nan 8.230 nan 0.000 0.432 104 C N -0.298 118.998 119.300 -0.006 0.000 2.429 104 C HA -0.203 4.257 4.460 -0.000 0.000 0.277 104 C C 2.866 177.782 174.990 -0.123 0.000 1.262 104 C CA 0.863 59.852 59.018 -0.048 0.000 1.733 104 C CB -0.610 27.151 27.740 0.034 0.000 2.010 104 C HN 0.568 nan 8.230 nan 0.000 0.483 105 Q N 0.281 120.015 119.800 -0.109 0.000 2.119 105 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 105 Q C 2.504 178.204 176.000 -0.499 0.000 0.972 105 Q CA 1.713 57.395 55.803 -0.201 0.000 0.847 105 Q CB -0.316 28.413 28.738 -0.014 0.000 0.903 105 Q HN 0.793 nan 8.270 nan 0.000 0.433 106 A N 1.173 123.671 122.820 -0.537 0.000 1.902 106 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 106 A C 2.293 179.699 177.584 -0.296 0.000 1.181 106 A CA 1.602 53.223 52.037 -0.693 0.000 0.623 106 A CB -0.793 18.103 19.000 -0.173 0.000 0.818 106 A HN 0.395 nan 8.150 nan 0.000 0.443 107 A N -0.538 122.173 122.820 -0.182 0.000 1.877 107 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 107 A C 2.214 179.704 177.584 -0.156 0.000 1.186 107 A CA 1.787 53.747 52.037 -0.128 0.000 0.620 107 A CB -1.033 17.900 19.000 -0.111 0.000 0.822 107 A HN 0.417 nan 8.150 nan 0.000 0.443 108 V N 0.047 119.832 119.914 -0.215 0.000 2.392 108 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 108 V C 2.501 178.500 176.094 -0.158 0.000 1.059 108 V CA 2.243 64.391 62.300 -0.254 0.000 1.051 108 V CB -1.056 30.515 31.823 -0.420 0.000 0.658 108 V HN 0.794 nan 8.190 nan 0.000 0.455 109 H N 0.440 119.362 119.070 -0.247 0.000 2.299 109 H HA -0.145 4.411 4.556 -0.000 0.000 0.302 109 H C 2.300 177.613 175.328 -0.026 0.000 1.078 109 H CA 1.845 57.842 56.048 -0.086 0.000 1.323 109 H CB 0.097 29.703 29.762 -0.259 0.000 1.381 109 H HN 0.393 nan 8.280 nan 0.000 0.498 110 A N 1.568 124.332 122.820 -0.093 0.000 1.865 110 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 110 A C 2.831 180.356 177.584 -0.099 0.000 1.191 110 A CA 1.559 53.542 52.037 -0.090 0.000 0.623 110 A CB -1.029 17.958 19.000 -0.021 0.000 0.826 110 A HN 0.443 nan 8.150 nan 0.000 0.444 111 L N -0.451 120.719 121.223 -0.089 0.000 2.079 111 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 111 L C 2.838 179.668 176.870 -0.067 0.000 1.081 111 L CA 1.573 56.365 54.840 -0.080 0.000 0.752 111 L CB -0.470 41.528 42.059 -0.103 0.000 0.896 111 L HN 0.344 nan 8.230 nan 0.000 0.433 112 S N -1.123 114.543 115.700 -0.057 0.000 2.387 112 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 112 S C 2.147 176.713 174.600 -0.056 0.000 1.026 112 S CA 1.429 59.623 58.200 -0.010 0.000 0.972 112 S CB -0.073 63.198 63.200 0.118 0.000 0.814 112 S HN 0.361 nan 8.310 nan 0.000 0.477 113 S N 0.594 116.209 115.700 -0.141 0.000 2.474 113 S HA 0.152 4.622 4.470 -0.000 0.000 0.235 113 S C 1.328 175.883 174.600 -0.076 0.000 0.997 113 S CA 0.559 58.669 58.200 -0.149 0.000 0.949 113 S CB -0.191 62.848 63.200 -0.268 0.000 0.766 113 S HN 0.419 nan 8.310 nan 0.000 0.517 114 L N 0.786 121.972 121.223 -0.061 0.000 2.640 114 L HA 0.435 4.775 4.340 -0.000 0.000 0.230 114 L C 0.954 177.809 176.870 -0.025 0.000 1.123 114 L CA -0.256 54.563 54.840 -0.036 0.000 0.900 114 L CB -0.163 41.877 42.059 -0.033 0.000 1.146 114 L HN 0.210 nan 8.230 nan 0.000 0.484 115 A N 0.913 123.719 122.820 -0.024 0.000 2.366 115 A HA 0.184 4.504 4.320 -0.000 0.000 0.249 115 A C 1.539 179.121 177.584 -0.003 0.000 1.084 115 A CA -0.296 51.734 52.037 -0.010 0.000 0.794 115 A CB 0.326 19.325 19.000 -0.001 0.000 1.034 115 A HN 0.455 nan 8.150 nan 0.000 0.491 116 R N 0.228 120.731 120.500 0.004 0.000 2.148 116 R HA -0.003 4.337 4.340 -0.000 0.000 0.223 116 R C 0.385 176.690 176.300 0.008 0.000 1.088 116 R CA 1.466 57.570 56.100 0.006 0.000 0.985 116 R CB -0.385 29.921 30.300 0.010 0.000 0.880 116 R HN 0.742 nan 8.270 nan 0.000 0.451 117 S N -0.767 114.941 115.700 0.013 0.000 2.618 117 S HA 0.470 4.940 4.470 -0.000 0.000 0.277 117 S C -1.204 173.407 174.600 0.018 0.000 1.138 117 S CA -1.075 57.133 58.200 0.014 0.000 0.844 117 S CB 2.612 65.823 63.200 0.018 0.000 1.127 117 S HN 0.261 nan 8.310 nan 0.000 0.474 118 Q N 0.364 120.172 119.800 0.014 0.000 2.456 118 Q HA 0.608 4.948 4.340 -0.000 0.000 0.283 118 Q C -2.816 173.192 176.000 0.013 0.000 1.084 118 Q CA -2.071 53.741 55.803 0.015 0.000 0.801 118 Q CB 1.853 30.588 28.738 -0.003 0.000 1.434 118 Q HN 0.647 nan 8.270 nan 0.000 0.419 119 P HA 0.163 nan 4.420 nan 0.000 0.280 119 P C -0.628 176.714 177.300 0.070 0.000 1.244 119 P CA -0.282 62.836 63.100 0.030 0.000 0.784 119 P CB 0.843 32.555 31.700 0.021 0.000 0.913 120 V N 2.605 122.576 119.914 0.096 0.000 2.637 120 V HA 0.047 4.167 4.120 -0.000 0.000 0.296 120 V C 1.005 177.169 176.094 0.117 0.000 1.046 120 V CA 0.111 62.474 62.300 0.104 0.000 1.066 120 V CB 0.648 32.524 31.823 0.088 0.000 0.968 120 V HN 0.614 nan 8.190 nan 0.000 0.483 121 S N 3.426 119.192 115.700 0.110 0.000 2.545 121 S HA 0.465 4.935 4.470 -0.000 0.000 0.275 121 S C -0.241 174.309 174.600 -0.083 0.000 1.299 121 S CA -0.457 57.767 58.200 0.041 0.000 1.048 121 S CB 1.267 64.528 63.200 0.102 0.000 0.938 121 S HN 0.484 nan 8.310 nan 0.000 0.496 122 V N 4.537 124.357 119.914 -0.157 0.000 2.495 122 V HA 0.698 4.818 4.120 -0.000 0.000 0.298 122 V C -0.067 175.679 176.094 -0.581 0.000 1.031 122 V CA -0.565 61.596 62.300 -0.233 0.000 0.871 122 V CB 1.367 33.180 31.823 -0.017 0.000 0.988 122 V HN 0.759 nan 8.190 nan 0.000 0.432 123 V N 1.571 121.098 119.914 -0.645 0.000 3.159 123 V HA 1.101 5.221 4.120 -0.000 0.000 0.308 123 V C -0.505 175.255 176.094 -0.557 0.000 1.190 123 V CA -0.838 60.935 62.300 -0.878 0.000 1.037 123 V CB 1.898 33.210 31.823 -0.852 0.000 1.060 123 V HN 1.346 nan 8.190 nan 0.000 0.437 124 A N 0.908 123.457 122.820 -0.451 0.000 2.574 124 A HA 0.964 5.284 4.320 -0.000 0.000 0.297 124 A C -0.225 177.365 177.584 0.011 0.000 1.062 124 A CA -0.332 51.623 52.037 -0.136 0.000 0.686 124 A CB 1.451 20.523 19.000 0.120 0.000 1.285 124 A HN 2.520 nan 8.150 nan 0.000 0.403 125 A N 1.138 123.927 122.820 -0.051 0.000 2.451 125 A HA 0.588 4.908 4.320 -0.000 0.000 0.266 125 A C 0.759 178.483 177.584 0.233 0.000 1.119 125 A CA 0.471 52.461 52.037 -0.079 0.000 0.786 125 A CB -0.411 18.394 19.000 -0.325 0.000 1.061 125 A HN 2.288 nan 8.150 nan 0.000 0.503 126 A N 5.073 128.097 122.820 0.340 0.000 2.388 126 A HA 0.619 4.939 4.320 -0.000 0.000 0.257 126 A C -1.949 175.704 177.584 0.114 0.000 1.095 126 A CA -1.327 50.808 52.037 0.164 0.000 0.791 126 A CB -0.211 18.859 19.000 0.116 0.000 1.029 126 A HN 0.723 nan 8.150 nan 0.000 0.489 127 P HA 0.377 nan 4.420 nan 0.000 0.276 127 P C -0.983 176.173 177.300 -0.240 0.000 1.230 127 P CA 0.155 63.060 63.100 -0.325 0.000 0.776 127 P CB 0.436 31.877 31.700 -0.432 0.000 0.888 128 F N 1.023 120.993 119.950 0.034 0.000 2.572 128 F HA 0.471 4.998 4.527 -0.000 0.000 0.342 128 F C -0.081 175.756 175.800 0.061 0.000 1.064 128 F CA -2.242 55.821 58.000 0.106 0.000 1.008 128 F CB -0.217 38.949 39.000 0.276 0.000 1.303 128 F HN 0.173 nan 8.300 nan 0.000 0.492 129 Y N 2.491 122.926 120.300 0.224 0.000 2.730 129 Y HA 0.178 4.728 4.550 -0.000 0.000 0.354 129 Y C 1.817 177.693 175.900 -0.041 0.000 1.139 129 Y CA -0.503 57.508 58.100 -0.149 0.000 1.516 129 Y CB -0.033 38.043 38.460 -0.640 0.000 1.204 129 Y HN 0.817 nan 8.280 nan 0.000 0.520 130 S N 1.977 117.642 115.700 -0.058 0.000 2.399 130 S HA -0.313 4.157 4.470 -0.000 0.000 0.235 130 S C 1.755 176.084 174.600 -0.453 0.000 1.063 130 S CA 2.218 60.352 58.200 -0.110 0.000 1.070 130 S CB -1.016 62.131 63.200 -0.089 0.000 0.904 130 S HN 0.740 nan 8.310 nan 0.000 0.456 131 T N 0.851 114.849 114.554 -0.927 0.000 2.822 131 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 131 T C 1.336 175.597 174.700 -0.732 0.000 1.064 131 T CA 1.573 63.117 62.100 -0.927 0.000 1.131 131 T CB -0.595 67.524 68.868 -1.248 0.000 0.858 131 T HN 0.515 nan 8.240 nan 0.000 0.483 132 Y N 1.338 121.180 120.300 -0.764 0.000 2.207 132 Y HA -0.132 4.418 4.550 -0.000 0.000 0.287 132 Y C 2.588 177.967 175.900 -0.869 0.000 1.156 132 Y CA -0.347 57.378 58.100 -0.624 0.000 1.182 132 Y CB -1.336 36.808 38.460 -0.527 0.000 0.979 132 Y HN 0.066 nan 8.280 nan 0.000 0.521 133 V N 1.042 120.426 119.914 -0.884 0.000 2.231 133 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 133 V C 2.305 178.075 176.094 -0.540 0.000 1.054 133 V CA 2.410 64.079 62.300 -1.051 0.000 1.015 133 V CB -0.907 30.509 31.823 -0.677 0.000 0.638 133 V HN 0.468 nan 8.190 nan 0.000 0.444 134 E N 0.606 120.587 120.200 -0.365 0.000 2.150 134 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 134 E C 1.877 178.364 176.600 -0.189 0.000 0.985 134 E CA 1.445 57.709 56.400 -0.226 0.000 0.814 134 E CB -0.476 29.078 29.700 -0.244 0.000 0.752 134 E HN 0.728 nan 8.360 nan 0.000 0.466 135 E N 0.803 120.848 120.200 -0.258 0.000 2.268 135 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 135 E C 1.131 177.771 176.600 0.067 0.000 0.995 135 E CA 1.550 57.861 56.400 -0.149 0.000 0.836 135 E CB -0.010 29.611 29.700 -0.131 0.000 0.763 135 E HN 0.433 nan 8.360 nan 0.000 0.491 136 T N -3.175 111.374 114.554 -0.008 0.000 3.174 136 T HA 0.216 4.566 4.350 -0.000 0.000 0.269 136 T C 1.098 175.972 174.700 0.290 0.000 1.017 136 T CA -0.221 61.946 62.100 0.111 0.000 0.899 136 T CB 0.805 69.684 68.868 0.018 0.000 1.077 136 T HN -0.135 nan 8.240 nan 0.000 0.552 137 T N 0.231 114.937 114.554 0.253 0.000 3.168 137 T HA 0.144 4.493 4.350 -0.000 0.000 0.261 137 T C 1.340 176.181 174.700 0.236 0.000 0.931 137 T CA 0.029 62.256 62.100 0.212 0.000 0.949 137 T CB -0.357 68.571 68.868 0.101 0.000 1.229 137 T HN 0.579 nan 8.240 nan 0.000 0.504 138 Y N 2.525 122.845 120.300 0.034 0.000 2.365 138 Y HA -0.056 4.494 4.550 -0.000 0.000 0.287 138 Y C 1.937 177.861 175.900 0.040 0.000 1.162 138 Y CA 0.860 58.976 58.100 0.027 0.000 1.260 138 Y CB -0.680 37.787 38.460 0.011 0.000 0.976 138 Y HN 0.152 nan 8.280 nan 0.000 0.548 139 V N -2.038 117.658 119.914 -0.363 0.000 3.647 139 V HA 0.283 4.403 4.120 -0.000 0.000 0.279 139 V C 0.734 176.739 176.094 -0.148 0.000 1.314 139 V CA -0.282 61.800 62.300 -0.364 0.000 1.125 139 V CB -0.366 31.199 31.823 -0.431 0.000 0.907 139 V HN 0.424 nan 8.190 nan 0.000 0.434 140 R N 0.616 121.076 120.500 -0.066 0.000 3.264 140 R HA -0.145 4.195 4.340 -0.000 0.000 0.251 140 R C 0.361 176.596 176.300 -0.108 0.000 0.971 140 R CA 1.080 57.148 56.100 -0.053 0.000 0.658 140 R CB -2.540 27.736 30.300 -0.039 0.000 1.095 140 R HN 0.739 nan 8.270 nan 0.000 0.443 141 S N -1.016 114.568 115.700 -0.194 0.000 2.610 141 S HA 0.527 4.997 4.470 -0.000 0.000 0.273 141 S C 1.453 175.861 174.600 -0.320 0.000 1.274 141 S CA 0.212 58.224 58.200 -0.313 0.000 1.023 141 S CB 1.579 64.431 63.200 -0.579 0.000 0.962 141 S HN 0.475 nan 8.310 nan 0.000 0.523 142 G N 2.754 111.414 108.800 -0.233 0.000 3.088 142 G HA2 0.085 4.045 3.960 -0.000 0.000 0.217 142 G HA3 0.085 4.045 3.960 -0.000 0.000 0.217 142 G C 1.108 175.906 174.900 -0.169 0.000 1.159 142 G CA -0.144 44.861 45.100 -0.160 0.000 0.760 142 G HN 0.685 nan 8.290 nan 0.000 0.550 143 M N -0.313 119.120 119.600 -0.278 0.000 2.254 143 M HA 0.171 4.651 4.480 -0.000 0.000 0.265 143 M C 0.446 176.711 176.300 -0.058 0.000 1.066 143 M CA 0.969 56.171 55.300 -0.163 0.000 1.123 143 M CB -0.007 32.528 32.600 -0.109 0.000 1.388 143 M HN 0.419 nan 8.290 nan 0.000 0.425 144 Y N -2.436 117.884 120.300 0.034 0.000 2.677 144 Y HA 0.730 5.280 4.550 -0.000 0.000 0.334 144 Y C -0.901 175.032 175.900 0.054 0.000 1.154 144 Y CA -2.130 55.990 58.100 0.034 0.000 1.070 144 Y CB 0.973 39.450 38.460 0.028 0.000 1.294 144 Y HN -0.216 nan 8.280 nan 0.000 0.475 145 K N 1.274 121.862 120.400 0.313 0.000 2.565 145 K HA 0.139 4.459 4.320 -0.000 0.000 0.251 145 K C -1.995 174.738 176.600 0.221 0.000 0.956 145 K CA -0.615 55.814 56.287 0.237 0.000 0.809 145 K CB 1.775 34.350 32.500 0.126 0.000 1.267 145 K HN 0.926 nan 8.250 nan 0.000 0.438 146 W N 6.062 127.396 121.300 0.057 0.000 2.529 146 W HA 0.069 4.729 4.660 -0.000 0.000 0.319 146 W C -0.216 176.287 176.519 -0.026 0.000 1.362 146 W CA 0.196 57.522 57.345 -0.032 0.000 1.348 146 W CB 0.883 30.317 29.460 -0.043 0.000 1.403 146 W HN 0.732 nan 8.180 nan 0.000 0.519 147 E N 3.812 123.592 120.200 -0.700 0.000 2.481 147 E HA 0.184 4.534 4.350 -0.000 0.000 0.198 147 E C 1.344 177.529 176.600 -0.692 0.000 1.027 147 E CA 0.679 56.778 56.400 -0.501 0.000 0.900 147 E CB 0.445 29.999 29.700 -0.242 0.000 0.993 147 E HN 0.805 nan 8.360 nan 0.000 0.482 148 G N 1.962 109.840 108.800 -1.538 0.000 2.527 148 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.227 148 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.227 148 G C -0.396 174.185 174.900 -0.531 0.000 1.291 148 G CA -0.223 44.356 45.100 -0.868 0.000 0.904 148 G HN 0.264 nan 8.290 nan 0.000 0.577 149 D N 1.343 121.756 120.400 0.022 0.000 2.533 149 D HA 0.448 5.088 4.640 -0.000 0.000 0.236 149 D C 1.487 177.777 176.300 -0.016 0.000 1.137 149 D CA 1.221 55.307 54.000 0.143 0.000 0.867 149 D CB 0.968 41.939 40.800 0.286 0.000 1.170 149 D HN 1.130 nan 8.370 nan 0.000 0.474 150 A N 3.965 126.717 122.820 -0.114 0.000 1.968 150 A HA -0.108 4.211 4.320 -0.000 0.000 0.217 150 A C 2.090 179.653 177.584 -0.035 0.000 1.169 150 A CA 0.592 52.520 52.037 -0.183 0.000 0.638 150 A CB -0.808 17.991 19.000 -0.336 0.000 0.812 150 A HN 0.835 nan 8.150 nan 0.000 0.446 151 W N -0.112 121.223 121.300 0.059 0.000 2.321 151 W HA -0.130 4.530 4.660 0.000 0.000 0.306 151 W C 2.060 178.611 176.519 0.053 0.000 1.217 151 W CA 0.971 58.349 57.345 0.055 0.000 1.257 151 W CB -0.072 29.417 29.460 0.049 0.000 1.145 151 W HN 0.423 nan 8.180 nan 0.000 0.509 152 G N -1.720 107.262 108.800 0.303 0.000 3.609 152 G HA2 0.107 4.066 3.960 -0.000 0.000 0.280 152 G HA3 0.107 4.066 3.960 -0.000 0.000 0.280 152 G C -0.955 174.020 174.900 0.126 0.000 1.155 152 G CA -0.637 44.571 45.100 0.179 0.000 0.876 152 G HN 0.056 nan 8.290 nan 0.000 0.535 153 F N 2.237 122.163 119.950 -0.040 0.000 2.404 153 F HA 0.408 4.935 4.527 -0.000 0.000 0.358 153 F C 0.282 175.988 175.800 -0.156 0.000 1.120 153 F CA -1.096 56.826 58.000 -0.130 0.000 1.144 153 F CB 1.450 40.327 39.000 -0.205 0.000 1.133 153 F HN 0.186 nan 8.300 nan 0.000 0.495 154 D N 3.266 123.175 120.400 -0.817 0.000 2.562 154 D HA 0.088 4.728 4.640 -0.000 0.000 0.246 154 D C -0.126 175.701 176.300 -0.789 0.000 1.347 154 D CA -0.298 53.295 54.000 -0.678 0.000 0.800 154 D CB -0.143 40.469 40.800 -0.313 0.000 1.111 154 D HN 0.304 nan 8.370 nan 0.000 0.508 155 K N 0.648 120.317 120.400 -1.219 0.000 2.286 155 K HA 0.205 4.525 4.320 -0.000 0.000 0.256 155 K C 0.190 176.461 176.600 -0.547 0.000 0.999 155 K CA 0.026 55.881 56.287 -0.719 0.000 0.908 155 K CB 0.566 32.758 32.500 -0.513 0.000 0.981 155 K HN 0.032 nan 8.250 nan 0.000 0.500 156 K N -0.035 120.213 120.400 -0.252 0.000 2.185 156 K HA 0.725 5.045 4.320 -0.000 0.000 0.240 156 K C 0.081 176.664 176.600 -0.029 0.000 0.983 156 K CA -0.627 55.576 56.287 -0.139 0.000 0.873 156 K CB 1.209 33.648 32.500 -0.100 0.000 1.118 156 K HN 0.739 nan 8.250 nan 0.000 0.441 157 G N -0.182 108.630 108.800 0.021 0.000 2.592 157 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.684 157 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.684 157 G C -2.787 172.211 174.900 0.164 0.000 1.291 157 G CA -1.023 44.121 45.100 0.073 0.000 0.891 157 G HN 0.585 nan 8.290 nan 0.000 0.544 158 P HA 0.513 nan 4.420 nan 0.000 0.267 158 P C -0.658 176.795 177.300 0.254 0.000 1.205 158 P CA 0.303 63.509 63.100 0.176 0.000 0.765 158 P CB 0.179 31.927 31.700 0.080 0.000 0.828 159 Y N 1.125 121.422 120.300 -0.005 0.000 2.615 159 Y HA 0.761 5.311 4.550 -0.000 0.000 0.341 159 Y C -1.437 174.378 175.900 -0.141 0.000 1.089 159 Y CA -1.911 56.142 58.100 -0.078 0.000 1.049 159 Y CB 0.943 39.340 38.460 -0.106 0.000 1.296 159 Y HN 0.139 nan 8.280 nan 0.000 0.470 160 I N 2.046 122.432 120.570 -0.306 0.000 2.436 160 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 160 I C -0.886 174.982 176.117 -0.415 0.000 1.010 160 I CA -0.767 60.287 61.300 -0.410 0.000 1.098 160 I CB 2.054 39.887 38.000 -0.278 0.000 1.266 160 I HN 0.745 nan 8.210 nan 0.000 0.434 161 E N 7.253 127.168 120.200 -0.475 0.000 2.133 161 E HA 0.487 4.837 4.350 -0.000 0.000 0.274 161 E C -1.403 174.940 176.600 -0.428 0.000 0.930 161 E CA -0.674 55.487 56.400 -0.398 0.000 0.770 161 E CB 1.259 30.761 29.700 -0.330 0.000 1.104 161 E HN 0.537 nan 8.360 nan 0.000 0.403 162 L N 4.743 125.716 121.223 -0.417 0.000 2.260 162 L HA 0.363 4.703 4.340 -0.000 0.000 0.289 162 L C -0.753 175.889 176.870 -0.379 0.000 1.057 162 L CA -0.866 53.690 54.840 -0.473 0.000 0.811 162 L CB 1.188 42.836 42.059 -0.686 0.000 1.184 162 L HN 0.351 nan 8.230 nan 0.000 0.429 163 V N 2.333 121.970 119.914 -0.462 0.000 2.378 163 V HA 0.356 4.476 4.120 -0.000 0.000 0.288 163 V C 0.107 176.020 176.094 -0.302 0.000 1.016 163 V CA -0.450 61.614 62.300 -0.394 0.000 0.840 163 V CB 1.708 33.174 31.823 -0.595 0.000 0.994 163 V HN 0.727 nan 8.190 nan 0.000 0.431 164 T N 3.338 117.833 114.554 -0.099 0.000 2.771 164 T HA 0.566 4.916 4.350 -0.000 0.000 0.281 164 T C -0.135 174.573 174.700 0.014 0.000 0.982 164 T CA -0.416 61.667 62.100 -0.027 0.000 0.978 164 T CB 1.306 70.228 68.868 0.091 0.000 0.930 164 T HN 0.633 nan 8.240 nan 0.000 0.447 165 S N 3.966 119.713 115.700 0.079 0.000 2.653 165 S HA 0.457 4.927 4.470 -0.000 0.000 0.268 165 S C -2.971 171.796 174.600 0.278 0.000 1.153 165 S CA -1.240 57.059 58.200 0.165 0.000 1.036 165 S CB 0.855 64.152 63.200 0.162 0.000 1.103 165 S HN 0.269 nan 8.310 nan 0.000 0.466 166 P HA 0.102 nan 4.420 nan 0.000 0.264 166 P C -0.350 177.025 177.300 0.124 0.000 1.193 166 P CA 0.043 63.233 63.100 0.150 0.000 0.763 166 P CB 0.240 32.004 31.700 0.106 0.000 0.810 167 N N 3.030 121.765 118.700 0.058 0.000 2.453 167 N HA 0.014 4.754 4.740 -0.000 0.000 0.253 167 N C -0.214 175.276 175.510 -0.034 0.000 1.252 167 N CA 0.129 53.194 53.050 0.024 0.000 0.917 167 N CB 0.186 38.676 38.487 0.004 0.000 1.117 167 N HN 0.237 nan 8.380 nan 0.000 0.442 168 N N 1.936 120.600 118.700 -0.060 0.000 2.417 168 N HA 0.345 5.085 4.740 -0.000 0.000 0.274 168 N C -2.211 173.178 175.510 -0.202 0.000 0.987 168 N CA -1.994 50.962 53.050 -0.156 0.000 0.912 168 N CB 1.929 40.285 38.487 -0.218 0.000 1.177 168 N HN 0.454 nan 8.380 nan 0.000 0.490 169 P HA 0.053 nan 4.420 nan 0.000 0.224 169 P C 0.383 177.468 177.300 -0.359 0.000 1.159 169 P CA 0.590 63.401 63.100 -0.480 0.000 0.824 169 P CB 0.419 31.711 31.700 -0.680 0.000 0.833 170 D N -0.027 120.025 120.400 -0.581 0.000 2.350 170 D HA -0.000 4.640 4.640 -0.000 0.000 0.216 170 D C 1.497 177.860 176.300 0.105 0.000 0.968 170 D CA 1.083 54.912 54.000 -0.285 0.000 0.894 170 D CB -1.315 39.230 40.800 -0.425 0.000 0.909 170 D HN 0.252 nan 8.370 nan 0.000 0.520 171 G N -0.547 108.262 108.800 0.016 0.000 2.160 171 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.251 171 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.251 171 G C 0.195 175.130 174.900 0.058 0.000 1.008 171 G CA 0.488 45.587 45.100 -0.002 0.000 0.724 171 G HN 0.493 nan 8.290 nan 0.000 0.514 172 T N 1.741 116.367 114.554 0.121 0.000 2.869 172 T HA 0.503 4.853 4.350 -0.000 0.000 0.295 172 T C 1.030 175.793 174.700 0.105 0.000 0.987 172 T CA -0.468 61.727 62.100 0.159 0.000 1.109 172 T CB 1.389 70.339 68.868 0.138 0.000 0.932 172 T HN 0.179 nan 8.240 nan 0.000 0.518 173 I N 4.054 124.691 120.570 0.111 0.000 2.683 173 I HA 0.159 4.329 4.170 -0.000 0.000 0.286 173 I C 1.014 177.184 176.117 0.088 0.000 1.175 173 I CA 0.532 61.888 61.300 0.094 0.000 1.429 173 I CB -0.210 37.846 38.000 0.094 0.000 1.371 173 I HN 0.545 nan 8.210 nan 0.000 0.569 174 R N 4.567 125.110 120.500 0.073 0.000 2.912 174 R HA 0.736 5.076 4.340 -0.000 0.000 0.262 174 R C -0.666 175.654 176.300 0.034 0.000 1.057 174 R CA -0.885 55.245 56.100 0.049 0.000 0.981 174 R CB 2.654 32.963 30.300 0.015 0.000 1.201 174 R HN 0.563 nan 8.270 nan 0.000 0.484 175 E N -0.180 120.017 120.200 -0.005 0.000 2.445 175 E HA 0.149 4.499 4.350 -0.000 0.000 0.279 175 E C -1.273 175.265 176.600 -0.104 0.000 1.018 175 E CA -0.673 55.716 56.400 -0.019 0.000 0.816 175 E CB 2.304 32.024 29.700 0.033 0.000 1.356 175 E HN 0.656 nan 8.360 nan 0.000 0.462 176 T N -1.068 113.418 114.554 -0.113 0.000 2.831 176 T HA 0.054 4.404 4.350 -0.000 0.000 0.291 176 T C 1.055 175.651 174.700 -0.174 0.000 0.981 176 T CA -0.270 61.728 62.100 -0.168 0.000 1.174 176 T CB 0.084 68.880 68.868 -0.120 0.000 0.929 176 T HN 0.318 nan 8.240 nan 0.000 0.532 177 V N 1.297 121.021 119.914 -0.317 0.000 3.514 177 V HA 0.559 4.679 4.120 -0.000 0.000 0.301 177 V C 0.463 176.378 176.094 -0.298 0.000 1.346 177 V CA -0.033 61.982 62.300 -0.475 0.000 1.156 177 V CB -0.892 30.169 31.823 -1.270 0.000 1.029 177 V HN 0.813 nan 8.190 nan 0.000 0.428 187 K N 0.257 120.398 120.400 -0.431 0.000 2.400 187 K HA 0.854 5.174 4.320 -0.000 0.000 0.246 187 K C -1.067 175.300 176.600 -0.389 0.000 0.995 187 K CA -0.825 55.275 56.287 -0.311 0.000 0.840 187 K CB 2.332 34.703 32.500 -0.215 0.000 1.293 187 K HN 1.110 nan 8.250 nan 0.000 0.445 188 V N 2.005 121.752 119.914 -0.278 0.000 2.808 188 V HA 0.569 4.689 4.120 -0.000 0.000 0.308 188 V C -1.432 174.493 176.094 -0.281 0.000 1.099 188 V CA -0.810 61.294 62.300 -0.326 0.000 0.920 188 V CB 1.730 33.365 31.823 -0.313 0.000 1.014 188 V HN 0.635 nan 8.190 nan 0.000 0.425 189 I N 5.811 126.146 120.570 -0.391 0.000 2.406 189 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 189 I C -1.020 174.771 176.117 -0.543 0.000 0.999 189 I CA -0.593 60.504 61.300 -0.339 0.000 1.124 189 I CB 1.748 39.566 38.000 -0.303 0.000 1.289 189 I HN 0.677 nan 8.210 nan 0.000 0.441 190 H N 3.691 122.479 119.070 -0.470 0.000 2.488 190 H HA 0.264 4.820 4.556 -0.000 0.000 0.322 190 H C -0.775 174.048 175.328 -0.842 0.000 1.078 190 H CA -0.405 55.177 56.048 -0.777 0.000 1.260 190 H CB 1.082 30.209 29.762 -1.057 0.000 1.425 190 H HN 0.356 nan 8.280 nan 0.000 0.471 191 D N 3.617 123.618 120.400 -0.664 0.000 2.473 191 D HA 0.081 4.721 4.640 -0.000 0.000 0.226 191 D C -0.699 175.326 176.300 -0.459 0.000 1.089 191 D CA -0.487 53.244 54.000 -0.447 0.000 0.883 191 D CB 0.075 40.795 40.800 -0.134 0.000 1.029 191 D HN 0.359 nan 8.370 nan 0.000 0.517 192 F N 2.220 121.923 119.950 -0.412 0.000 2.987 192 F HA 0.317 4.844 4.527 -0.000 0.000 0.302 192 F C 1.832 177.493 175.800 -0.232 0.000 1.221 192 F CA -0.707 57.052 58.000 -0.402 0.000 1.307 192 F CB -0.172 38.379 39.000 -0.748 0.000 1.108 192 F HN 0.448 nan 8.300 nan 0.000 0.521 193 A N -0.753 122.023 122.820 -0.073 0.000 1.978 193 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 193 A C 1.178 178.633 177.584 -0.215 0.000 1.170 193 A CA 1.765 53.674 52.037 -0.212 0.000 0.636 193 A CB -0.769 17.902 19.000 -0.548 0.000 0.810 193 A HN 0.505 nan 8.150 nan 0.000 0.448 194 Y N -3.764 116.712 120.300 0.292 0.000 2.584 194 Y HA 0.243 4.793 4.550 -0.000 0.000 0.254 194 Y C 0.393 176.582 175.900 0.481 0.000 1.177 194 Y CA -0.962 57.314 58.100 0.294 0.000 1.216 194 Y CB -0.084 38.299 38.460 -0.129 0.000 1.172 194 Y HN 0.349 nan 8.280 nan 0.000 0.529 195 Y N 0.845 121.322 120.300 0.294 0.000 2.724 195 Y HA 0.211 4.761 4.550 -0.000 0.000 0.354 195 Y C -1.161 174.581 175.900 -0.264 0.000 1.270 195 Y CA -1.180 56.931 58.100 0.019 0.000 1.902 195 Y CB -0.867 37.492 38.460 -0.168 0.000 1.981 195 Y HN 0.074 nan 8.280 nan 0.000 0.428 196 W N 3.506 124.876 121.300 0.116 0.000 2.950 196 W HA 0.369 5.029 4.660 -0.000 0.000 0.340 196 W C -1.648 174.782 176.519 -0.148 0.000 1.139 196 W CA -2.258 55.063 57.345 -0.039 0.000 1.188 196 W CB 0.931 30.622 29.460 0.384 0.000 1.426 196 W HN 0.052 nan 8.180 nan 0.000 0.531 197 P HA -0.288 nan 4.420 nan 0.000 0.217 197 P C 1.192 178.636 177.300 0.240 0.000 1.148 197 P CA 2.103 65.061 63.100 -0.237 0.000 0.834 197 P CB 0.034 31.139 31.700 -0.991 0.000 0.783 198 H N -3.983 115.148 119.070 0.102 0.000 2.547 198 H HA 0.105 4.661 4.556 -0.000 0.000 0.266 198 H C 0.834 176.137 175.328 -0.042 0.000 0.988 198 H CA 0.646 56.729 56.048 0.058 0.000 1.147 198 H CB -0.809 28.898 29.762 -0.092 0.000 1.365 198 H HN 0.230 nan 8.280 nan 0.000 0.589 199 Y N 0.555 120.877 120.300 0.036 0.000 2.581 199 Y HA 0.284 4.834 4.550 -0.000 0.000 0.271 199 Y C 0.910 176.797 175.900 -0.021 0.000 1.100 199 Y CA 0.363 58.461 58.100 -0.003 0.000 1.281 199 Y CB 0.802 39.262 38.460 0.001 0.000 1.237 199 Y HN 0.221 nan 8.280 nan 0.000 0.514 200 T N 0.942 115.580 114.554 0.140 0.000 2.886 200 T HA 0.336 4.686 4.350 -0.000 0.000 0.330 200 T C -3.187 171.520 174.700 0.012 0.000 1.488 200 T CA -1.813 60.308 62.100 0.035 0.000 1.054 200 T CB 1.619 70.526 68.868 0.065 0.000 1.348 200 T HN -0.307 nan 8.240 nan 0.000 0.489 201 P HA 0.299 nan 4.420 nan 0.000 0.276 201 P C -0.348 176.927 177.300 -0.041 0.000 1.230 201 P CA -0.481 62.620 63.100 0.002 0.000 0.776 201 P CB 0.292 32.002 31.700 0.016 0.000 0.888 202 I N 4.240 124.728 120.570 -0.137 0.000 2.311 202 I HA 0.005 4.175 4.170 -0.000 0.000 0.297 202 I C 1.983 178.122 176.117 0.037 0.000 1.131 202 I CA 0.337 61.521 61.300 -0.194 0.000 1.289 202 I CB -0.685 37.115 38.000 -0.334 0.000 1.446 202 I HN 0.439 nan 8.210 nan 0.000 0.524 203 T N 4.051 118.696 114.554 0.152 0.000 2.942 203 T HA 0.007 4.357 4.350 -0.000 0.000 0.265 203 T C 0.834 175.614 174.700 0.133 0.000 1.062 203 T CA 0.294 62.489 62.100 0.158 0.000 1.139 203 T CB 0.166 69.124 68.868 0.149 0.000 0.883 203 T HN 0.668 nan 8.240 nan 0.000 0.468 204 R N -0.123 120.463 120.500 0.144 0.000 2.668 204 R HA 0.529 4.869 4.340 -0.000 0.000 0.272 204 R C -0.997 175.337 176.300 0.055 0.000 1.019 204 R CA -1.157 54.985 56.100 0.069 0.000 0.894 204 R CB 1.366 31.677 30.300 0.018 0.000 1.228 204 R HN 0.050 nan 8.270 nan 0.000 0.460 205 R N 2.841 123.340 120.500 -0.001 0.000 2.612 205 R HA 0.065 4.405 4.340 -0.000 0.000 0.273 205 R C -0.501 175.745 176.300 -0.091 0.000 1.376 205 R CA -0.338 55.745 56.100 -0.029 0.000 1.171 205 R CB 0.517 30.797 30.300 -0.033 0.000 1.151 205 R HN 0.529 nan 8.270 nan 0.000 0.560 206 Q N 1.888 121.609 119.800 -0.132 0.000 2.342 206 Q HA -0.145 4.195 4.340 -0.000 0.000 0.330 206 Q C -0.483 175.386 176.000 -0.218 0.000 1.117 206 Q CA 1.102 56.757 55.803 -0.247 0.000 1.010 206 Q CB 0.519 29.043 28.738 -0.357 0.000 1.204 206 Q HN 0.571 nan 8.270 nan 0.000 0.400 207 D N 1.540 121.696 120.400 -0.407 0.000 2.978 207 D HA 0.141 4.781 4.640 -0.000 0.000 0.268 207 D C -0.878 175.176 176.300 -0.410 0.000 1.252 207 D CA -0.186 53.637 54.000 -0.295 0.000 0.771 207 D CB 0.090 40.761 40.800 -0.216 0.000 1.361 207 D HN 0.384 nan 8.370 nan 0.000 0.558 208 H N -0.148 118.863 119.070 -0.099 0.000 2.649 208 H HA 0.291 4.847 4.556 -0.000 0.000 0.337 208 H C 0.578 175.870 175.328 -0.060 0.000 1.282 208 H CA -0.523 55.433 56.048 -0.153 0.000 1.333 208 H CB 1.190 30.682 29.762 -0.450 0.000 1.787 208 H HN 0.103 nan 8.280 nan 0.000 0.632 209 D N 0.276 120.742 120.400 0.110 0.000 2.149 209 D HA 0.056 4.696 4.640 -0.000 0.000 0.201 209 D C 0.419 176.764 176.300 0.075 0.000 0.972 209 D CA 1.291 55.333 54.000 0.071 0.000 0.835 209 D CB 0.651 41.481 40.800 0.050 0.000 0.966 209 D HN 0.315 nan 8.370 nan 0.000 0.476 210 I N 0.930 121.550 120.570 0.083 0.000 2.503 210 I HA 0.233 4.403 4.170 -0.000 0.000 0.282 210 I C -0.744 175.396 176.117 0.039 0.000 1.059 210 I CA -0.226 61.106 61.300 0.054 0.000 1.081 210 I CB 1.636 39.635 38.000 -0.001 0.000 1.210 210 I HN -0.367 nan 8.210 nan 0.000 0.450 211 M N 6.790 126.430 119.600 0.066 0.000 2.190 211 M HA 0.511 4.991 4.480 -0.000 0.000 0.312 211 M C -1.269 175.015 176.300 -0.026 0.000 0.990 211 M CA -0.775 54.533 55.300 0.015 0.000 0.927 211 M CB 2.282 35.041 32.600 0.265 0.000 1.571 211 M HN 0.267 nan 8.290 nan 0.000 0.427 212 L N 3.610 124.675 121.223 -0.264 0.000 2.322 212 L HA 0.680 5.020 4.340 -0.000 0.000 0.279 212 L C -1.122 175.465 176.870 -0.472 0.000 1.036 212 L CA 0.177 54.877 54.840 -0.233 0.000 0.807 212 L CB 1.099 43.044 42.059 -0.190 0.000 1.226 212 L HN 0.457 nan 8.230 nan 0.000 0.433 213 F N -0.014 119.791 119.950 -0.242 0.000 2.591 213 F HA 0.542 5.069 4.527 -0.000 0.000 0.309 213 F C 0.117 175.583 175.800 -0.556 0.000 1.098 213 F CA -0.690 57.094 58.000 -0.360 0.000 0.937 213 F CB 2.428 41.097 39.000 -0.552 0.000 1.250 213 F HN 0.293 nan 8.300 nan 0.000 0.447 214 T N 3.028 117.510 114.554 -0.121 0.000 2.807 214 T HA 0.266 4.616 4.350 -0.000 0.000 0.279 214 T C 0.548 175.239 174.700 -0.015 0.000 0.993 214 T CA -0.388 61.651 62.100 -0.103 0.000 0.970 214 T CB 0.522 69.350 68.868 -0.067 0.000 0.950 214 T HN 0.598 nan 8.240 nan 0.000 0.441 215 F N 3.912 123.807 119.950 -0.091 0.000 2.293 215 F HA 0.073 4.600 4.527 -0.000 0.000 0.300 215 F C 1.502 177.286 175.800 -0.027 0.000 1.086 215 F CA 0.184 58.182 58.000 -0.004 0.000 1.375 215 F CB 0.136 39.200 39.000 0.106 0.000 1.045 215 F HN 0.524 nan 8.300 nan 0.000 0.516 219 T N -1.016 113.312 114.554 -0.377 0.000 3.057 219 T HA 0.383 4.733 4.350 -0.000 0.000 0.254 219 T C 1.412 176.002 174.700 -0.183 0.000 1.094 219 T CA 1.003 62.889 62.100 -0.357 0.000 1.088 219 T CB 0.941 69.642 68.868 -0.279 0.000 0.934 219 T HN 0.986 nan 8.240 nan 0.000 0.497 220 G N 1.023 109.679 108.800 -0.239 0.000 2.184 220 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.206 220 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.206 220 G C -0.171 174.548 174.900 -0.302 0.000 0.995 220 G CA -0.181 44.891 45.100 -0.045 0.000 0.651 220 G HN 0.671 nan 8.290 nan 0.000 0.511 221 H N 0.915 119.621 119.070 -0.606 0.000 2.855 221 H HA 0.611 5.167 4.556 -0.000 0.000 0.238 221 H C 1.597 176.665 175.328 -0.433 0.000 1.847 221 H CA 0.694 56.380 56.048 -0.604 0.000 1.368 221 H CB 0.662 29.874 29.762 -0.916 0.000 1.758 221 H HN 0.415 nan 8.280 nan 0.000 0.546 222 A N 1.602 124.324 122.820 -0.162 0.000 2.016 222 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 222 A C 2.554 180.127 177.584 -0.017 0.000 1.162 222 A CA 1.008 53.004 52.037 -0.068 0.000 0.662 222 A CB -0.417 18.558 19.000 -0.042 0.000 0.812 222 A HN 0.675 nan 8.150 nan 0.000 0.450 223 G N -0.848 107.938 108.800 -0.023 0.000 2.625 223 G HA2 0.012 3.972 3.960 -0.000 0.000 0.214 223 G HA3 0.012 3.972 3.960 -0.000 0.000 0.214 223 G C 1.356 176.284 174.900 0.046 0.000 1.132 223 G CA 1.052 46.155 45.100 0.005 0.000 0.782 223 G HN 0.463 nan 8.290 nan 0.000 0.538 224 S N -0.306 115.448 115.700 0.090 0.000 2.528 224 S HA 0.124 4.594 4.470 -0.000 0.000 0.219 224 S C 1.121 175.809 174.600 0.147 0.000 0.985 224 S CA -0.316 57.975 58.200 0.153 0.000 0.914 224 S CB 0.122 63.507 63.200 0.307 0.000 0.776 224 S HN 0.288 nan 8.310 nan 0.000 0.526 225 R N 1.181 121.756 120.500 0.125 0.000 3.205 225 R HA -0.101 4.239 4.340 -0.000 0.000 0.249 225 R C -1.335 175.055 176.300 0.150 0.000 0.937 225 R CA 0.378 56.545 56.100 0.111 0.000 0.641 225 R CB -2.039 28.304 30.300 0.073 0.000 1.114 225 R HN 0.269 nan 8.270 nan 0.000 0.451 226 I N -0.098 120.606 120.570 0.223 0.000 2.499 226 I HA 0.643 4.813 4.170 -0.000 0.000 0.288 226 I C 0.861 177.152 176.117 0.290 0.000 1.048 226 I CA -0.246 61.209 61.300 0.259 0.000 1.062 226 I CB 2.119 40.278 38.000 0.265 0.000 1.238 226 I HN 0.373 nan 8.210 nan 0.000 0.426 227 G N 5.420 114.387 108.800 0.279 0.000 2.696 227 G HA2 0.691 4.651 3.960 -0.000 0.000 0.295 227 G HA3 0.691 4.651 3.960 -0.000 0.000 0.295 227 G C -2.274 172.848 174.900 0.369 0.000 1.398 227 G CA -0.578 44.644 45.100 0.203 0.000 0.920 227 G HN 0.624 nan 8.290 nan 0.000 0.492 228 W N 0.010 121.450 121.300 0.234 0.000 3.033 228 W HA 0.858 5.518 4.660 -0.000 0.000 0.336 228 W C -0.499 176.177 176.519 0.261 0.000 1.173 228 W CA -1.562 55.915 57.345 0.219 0.000 1.185 228 W CB 1.660 31.241 29.460 0.201 0.000 1.425 228 W HN 0.899 nan 8.180 nan 0.000 0.536 229 A N 3.043 126.127 122.820 0.440 0.000 2.355 229 A HA 0.824 5.144 4.320 -0.000 0.000 0.317 229 A C -1.515 176.279 177.584 0.349 0.000 1.094 229 A CA -1.068 51.156 52.037 0.311 0.000 0.764 229 A CB 1.069 20.176 19.000 0.178 0.000 1.230 229 A HN 0.792 nan 8.150 nan 0.000 0.448 230 L N 2.904 124.320 121.223 0.322 0.000 2.262 230 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 230 L C -0.845 176.127 176.870 0.171 0.000 1.035 230 L CA -0.685 54.306 54.840 0.252 0.000 0.820 230 L CB 1.143 43.356 42.059 0.257 0.000 1.204 230 L HN 0.431 nan 8.230 nan 0.000 0.424 231 V N 3.105 123.119 119.914 0.166 0.000 2.495 231 V HA 0.323 4.443 4.120 -0.000 0.000 0.298 231 V C 0.605 176.792 176.094 0.155 0.000 1.031 231 V CA -0.783 61.611 62.300 0.157 0.000 0.871 231 V CB 1.812 33.741 31.823 0.177 0.000 0.988 231 V HN 0.681 nan 8.190 nan 0.000 0.432 232 K N 0.882 121.348 120.400 0.110 0.000 2.099 232 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 232 K C 0.622 177.313 176.600 0.152 0.000 1.047 232 K CA 0.449 56.783 56.287 0.079 0.000 0.963 232 K CB 0.138 32.663 32.500 0.042 0.000 0.759 232 K HN 0.710 nan 8.250 nan 0.000 0.451 233 D N 2.122 122.603 120.400 0.135 0.000 2.346 233 D HA -0.035 4.605 4.640 -0.000 0.000 0.260 233 D C 0.726 177.120 176.300 0.156 0.000 1.252 233 D CA 0.351 54.426 54.000 0.125 0.000 0.895 233 D CB 1.220 42.058 40.800 0.063 0.000 1.097 233 D HN 0.007 nan 8.370 nan 0.000 0.489 234 K N 3.283 123.795 120.400 0.186 0.000 2.103 234 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 234 K C 1.335 177.871 176.600 -0.108 0.000 1.048 234 K CA 1.202 57.477 56.287 -0.020 0.000 0.930 234 K CB 0.213 32.718 32.500 0.009 0.000 0.716 234 K HN 0.243 nan 8.250 nan 0.000 0.444 235 E N 0.272 120.457 120.200 -0.025 0.000 2.047 235 E HA -0.124 4.225 4.350 -0.000 0.000 0.191 235 E C 1.829 178.417 176.600 -0.021 0.000 0.987 235 E CA 1.236 57.621 56.400 -0.026 0.000 0.799 235 E CB -0.099 29.597 29.700 -0.006 0.000 0.752 235 E HN 0.128 nan 8.360 nan 0.000 0.449 236 V N 0.856 120.768 119.914 -0.004 0.000 2.287 236 V HA -0.310 3.809 4.120 -0.000 0.000 0.248 236 V C 2.330 178.428 176.094 0.007 0.000 1.053 236 V CA 1.928 64.228 62.300 0.002 0.000 1.027 236 V CB -1.059 30.770 31.823 0.010 0.000 0.646 236 V HN 0.425 nan 8.190 nan 0.000 0.447 237 A N -0.310 122.510 122.820 0.001 0.000 1.873 237 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 237 A C 2.339 179.897 177.584 -0.043 0.000 1.193 237 A CA 2.487 54.517 52.037 -0.011 0.000 0.629 237 A CB -0.620 18.348 19.000 -0.054 0.000 0.826 237 A HN 0.525 nan 8.150 nan 0.000 0.447 238 K N -0.585 119.759 120.400 -0.093 0.000 2.020 238 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 238 K C 2.046 178.666 176.600 0.033 0.000 1.050 238 K CA 1.824 58.079 56.287 -0.053 0.000 0.929 238 K CB -0.136 32.327 32.500 -0.061 0.000 0.714 238 K HN 0.247 nan 8.250 nan 0.000 0.443 239 K N 0.306 120.734 120.400 0.046 0.000 2.103 239 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 239 K C 2.130 178.832 176.600 0.171 0.000 1.048 239 K CA 1.558 57.907 56.287 0.103 0.000 0.930 239 K CB -0.250 32.285 32.500 0.058 0.000 0.716 239 K HN 0.337 nan 8.250 nan 0.000 0.444 240 M N 0.240 119.912 119.600 0.120 0.000 2.117 240 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 240 M C 2.249 178.681 176.300 0.221 0.000 1.065 240 M CA 1.187 56.577 55.300 0.150 0.000 1.114 240 M CB -0.234 32.420 32.600 0.090 0.000 1.361 240 M HN -0.148 nan 8.290 nan 0.000 0.408 241 V N 0.461 120.470 119.914 0.158 0.000 2.261 241 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 241 V C 2.010 178.240 176.094 0.227 0.000 1.047 241 V CA 1.978 64.388 62.300 0.183 0.000 1.015 241 V CB -0.735 31.091 31.823 0.004 0.000 0.642 241 V HN 0.479 nan 8.190 nan 0.000 0.446 242 E N -0.828 119.491 120.200 0.198 0.000 2.097 242 E HA -0.312 4.038 4.350 -0.000 0.000 0.196 242 E C 2.082 178.795 176.600 0.188 0.000 1.000 242 E CA 2.073 58.592 56.400 0.199 0.000 0.804 242 E CB -0.375 29.437 29.700 0.187 0.000 0.740 242 E HN 0.767 nan 8.360 nan 0.000 0.454 243 Y N 1.352 121.719 120.300 0.112 0.000 2.097 243 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 243 Y C 2.041 177.933 175.900 -0.012 0.000 1.152 243 Y CA 1.720 59.844 58.100 0.041 0.000 1.136 243 Y CB -0.182 38.320 38.460 0.070 0.000 0.975 243 Y HN -0.057 nan 8.280 nan 0.000 0.498 244 I N -0.013 120.649 120.570 0.154 0.000 2.361 244 I HA -0.307 3.863 4.170 -0.000 0.000 0.251 244 I C 2.200 178.177 176.117 -0.232 0.000 1.133 244 I CA 1.313 62.590 61.300 -0.039 0.000 1.413 244 I CB -0.366 37.679 38.000 0.076 0.000 1.073 244 I HN 0.320 nan 8.210 nan 0.000 0.424 245 I N -0.066 120.427 120.570 -0.128 0.000 2.252 245 I HA -0.227 3.942 4.170 -0.000 0.000 0.245 245 I C 2.406 178.463 176.117 -0.100 0.000 1.102 245 I CA 1.127 62.365 61.300 -0.104 0.000 1.385 245 I CB -0.298 37.782 38.000 0.133 0.000 1.064 245 I HN 0.018 nan 8.210 nan 0.000 0.414 246 V N 0.537 120.378 119.914 -0.121 0.000 2.488 246 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 246 V C 2.137 178.093 176.094 -0.230 0.000 1.046 246 V CA 1.812 64.023 62.300 -0.149 0.000 1.053 246 V CB -0.877 30.857 31.823 -0.148 0.000 0.679 246 V HN 0.497 nan 8.190 nan 0.000 0.458 247 N N 0.374 118.856 118.700 -0.364 0.000 2.188 247 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 247 N C 1.287 176.668 175.510 -0.215 0.000 1.018 247 N CA 1.660 54.482 53.050 -0.381 0.000 0.858 247 N CB 0.201 38.333 38.487 -0.591 0.000 0.989 247 N HN 0.594 nan 8.380 nan 0.000 0.426 248 S N -1.015 114.565 115.700 -0.199 0.000 2.933 248 S HA 0.175 4.645 4.470 -0.000 0.000 0.236 248 S C 0.321 174.827 174.600 -0.155 0.000 0.836 248 S CA -0.504 57.609 58.200 -0.145 0.000 1.298 248 S CB -0.855 62.268 63.200 -0.127 0.000 1.243 248 S HN 0.302 nan 8.310 nan 0.000 0.607 249 I N 1.970 122.429 120.570 -0.184 0.000 6.822 249 I HA -0.156 4.014 4.170 -0.000 0.000 0.126 249 I C 1.001 176.944 176.117 -0.290 0.000 1.756 249 I CA 0.787 61.987 61.300 -0.166 0.000 2.250 249 I CB -2.163 35.790 38.000 -0.078 0.000 3.407 249 I HN 1.108 nan 8.210 nan 0.000 0.229 250 G N 0.533 108.902 108.800 -0.719 0.000 2.526 250 G HA2 0.047 4.007 3.960 -0.000 0.000 0.250 250 G HA3 0.047 4.007 3.960 -0.000 0.000 0.250 250 G C -0.764 173.792 174.900 -0.573 0.000 1.289 250 G CA -0.499 43.920 45.100 -1.135 0.000 0.947 250 G HN 0.616 nan 8.290 nan 0.000 0.517 251 V N -0.067 119.662 119.914 -0.307 0.000 2.789 251 V HA 0.676 4.796 4.120 -0.000 0.000 0.311 251 V C 1.014 177.106 176.094 -0.003 0.000 1.073 251 V CA 0.082 62.333 62.300 -0.082 0.000 0.921 251 V CB 1.645 33.495 31.823 0.045 0.000 1.009 251 V HN 1.991 nan 8.190 nan 0.000 0.426 252 S N 2.768 118.467 115.700 -0.001 0.000 3.074 252 S HA -0.087 4.383 4.470 -0.000 0.000 0.359 252 S C 1.227 175.838 174.600 0.018 0.000 1.207 252 S CA 0.132 58.335 58.200 0.005 0.000 1.061 252 S CB 0.098 63.304 63.200 0.009 0.000 0.769 252 S HN 0.735 nan 8.310 nan 0.000 0.512 253 K N 3.752 124.160 120.400 0.013 0.000 2.002 253 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 253 K C 2.308 178.906 176.600 -0.003 0.000 1.048 253 K CA 2.102 58.400 56.287 0.017 0.000 0.930 253 K CB -0.312 32.195 32.500 0.012 0.000 0.714 253 K HN 0.871 nan 8.250 nan 0.000 0.438 254 E N 0.027 120.220 120.200 -0.012 0.000 2.171 254 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 254 E C 1.957 178.543 176.600 -0.023 0.000 0.997 254 E CA 1.371 57.759 56.400 -0.020 0.000 0.810 254 E CB -0.590 29.099 29.700 -0.019 0.000 0.738 254 E HN 0.069 nan 8.360 nan 0.000 0.467 255 S N 1.137 116.833 115.700 -0.007 0.000 2.368 255 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 255 S C 2.021 176.596 174.600 -0.043 0.000 1.030 255 S CA 1.369 59.570 58.200 0.002 0.000 0.999 255 S CB -0.115 63.107 63.200 0.038 0.000 0.844 255 S HN 0.366 nan 8.310 nan 0.000 0.459 256 Q N 0.119 119.896 119.800 -0.037 0.000 2.046 256 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 256 Q C 2.274 178.201 176.000 -0.123 0.000 0.975 256 Q CA 1.313 57.072 55.803 -0.073 0.000 0.836 256 Q CB -0.329 28.396 28.738 -0.021 0.000 0.896 256 Q HN 0.363 nan 8.270 nan 0.000 0.428 257 V N 1.093 120.955 119.914 -0.087 0.000 2.392 257 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 257 V C 2.337 178.350 176.094 -0.136 0.000 1.059 257 V CA 1.997 64.238 62.300 -0.098 0.000 1.051 257 V CB -0.544 31.241 31.823 -0.063 0.000 0.658 257 V HN 0.307 nan 8.190 nan 0.000 0.455 258 R N -0.305 120.113 120.500 -0.136 0.000 2.055 258 R HA -0.120 4.220 4.340 -0.000 0.000 0.226 258 R C 2.427 178.553 176.300 -0.290 0.000 1.135 258 R CA 1.802 57.803 56.100 -0.166 0.000 0.959 258 R CB -0.524 29.714 30.300 -0.103 0.000 0.854 258 R HN 0.478 nan 8.270 nan 0.000 0.431 259 T N 0.848 115.171 114.554 -0.386 0.000 2.760 259 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 259 T C 1.690 175.978 174.700 -0.686 0.000 1.047 259 T CA 1.502 63.082 62.100 -0.868 0.000 1.139 259 T CB -0.243 68.053 68.868 -0.954 0.000 0.855 259 T HN 0.469 nan 8.240 nan 0.000 0.471 260 A N 1.232 123.800 122.820 -0.420 0.000 1.897 260 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 260 A C 2.179 179.601 177.584 -0.269 0.000 1.181 260 A CA 1.743 53.583 52.037 -0.329 0.000 0.620 260 A CB -0.432 18.425 19.000 -0.237 0.000 0.821 260 A HN 0.356 nan 8.150 nan 0.000 0.443 261 K N 0.755 121.014 120.400 -0.235 0.000 2.009 261 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 261 K C 1.701 178.178 176.600 -0.206 0.000 1.049 261 K CA 1.991 58.168 56.287 -0.184 0.000 0.929 261 K CB -0.696 31.711 32.500 -0.155 0.000 0.714 261 K HN 0.581 nan 8.250 nan 0.000 0.440 262 I N -1.183 119.208 120.570 -0.297 0.000 2.439 262 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 262 I C 1.730 177.691 176.117 -0.260 0.000 1.139 262 I CA 1.303 62.397 61.300 -0.344 0.000 1.438 262 I CB -0.209 37.402 38.000 -0.649 0.000 1.085 262 I HN 0.102 nan 8.210 nan 0.000 0.427 263 L N 0.841 121.888 121.223 -0.294 0.000 2.083 263 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 263 L C 2.354 179.129 176.870 -0.159 0.000 1.083 263 L CA 1.244 55.940 54.840 -0.240 0.000 0.752 263 L CB -0.923 40.944 42.059 -0.321 0.000 0.899 263 L HN 0.373 nan 8.230 nan 0.000 0.433 264 N N -0.277 118.333 118.700 -0.150 0.000 2.142 264 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 264 N C 1.882 177.366 175.510 -0.044 0.000 1.023 264 N CA 1.168 54.163 53.050 -0.093 0.000 0.852 264 N CB -0.388 38.043 38.487 -0.093 0.000 0.998 264 N HN 0.090 nan 8.380 nan 0.000 0.424 265 V N 2.034 121.930 119.914 -0.030 0.000 2.332 265 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 265 V C 2.443 178.578 176.094 0.067 0.000 1.055 265 V CA 1.073 63.395 62.300 0.037 0.000 1.038 265 V CB -0.522 31.355 31.823 0.090 0.000 0.651 265 V HN 0.285 nan 8.190 nan 0.000 0.450 266 L N -0.132 121.120 121.223 0.049 0.000 2.042 266 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 266 L C 2.693 179.560 176.870 -0.005 0.000 1.076 266 L CA 2.009 56.843 54.840 -0.010 0.000 0.749 266 L CB -0.411 41.550 42.059 -0.164 0.000 0.893 266 L HN 0.283 nan 8.230 nan 0.000 0.432 267 K N 0.232 120.633 120.400 0.002 0.000 2.026 267 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 267 K C 1.805 178.443 176.600 0.062 0.000 1.048 267 K CA 2.063 58.378 56.287 0.045 0.000 0.929 267 K CB -0.148 32.361 32.500 0.015 0.000 0.713 267 K HN 0.484 nan 8.250 nan 0.000 0.439 268 E N -0.379 119.845 120.200 0.040 0.000 2.160 268 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 268 E C 1.779 178.416 176.600 0.063 0.000 0.991 268 E CA 1.502 57.928 56.400 0.043 0.000 0.810 268 E CB -0.062 29.655 29.700 0.028 0.000 0.742 268 E HN 0.282 nan 8.360 nan 0.000 0.466 269 T N -0.170 114.428 114.554 0.074 0.000 2.995 269 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 269 T C 1.746 176.526 174.700 0.133 0.000 1.091 269 T CA 0.532 62.689 62.100 0.095 0.000 1.128 269 T CB -0.150 68.778 68.868 0.100 0.000 0.891 269 T HN 0.318 nan 8.240 nan 0.000 0.492 270 C N 2.076 121.472 119.300 0.160 0.000 2.456 270 C HA 0.032 4.492 4.460 -0.000 0.000 0.279 270 C C 2.220 177.316 174.990 0.176 0.000 1.427 270 C CA 0.409 59.572 59.018 0.241 0.000 1.778 270 C CB -0.777 27.155 27.740 0.321 0.000 1.842 270 C HN 0.647 nan 8.230 nan 0.000 0.531 271 K N 0.145 120.616 120.400 0.118 0.000 2.410 271 K HA 0.131 4.451 4.320 -0.000 0.000 0.200 271 K C 0.521 177.164 176.600 0.071 0.000 1.023 271 K CA 0.204 56.541 56.287 0.082 0.000 1.149 271 K CB 0.246 32.783 32.500 0.062 0.000 0.859 271 K HN 0.257 nan 8.250 nan 0.000 0.514 272 S N 1.896 117.648 115.700 0.086 0.000 2.616 272 S HA 0.064 4.534 4.470 -0.000 0.000 0.277 272 S C 0.830 175.479 174.600 0.082 0.000 1.234 272 S CA -0.613 57.631 58.200 0.073 0.000 1.028 272 S CB 1.197 64.441 63.200 0.073 0.000 0.988 272 S HN 0.440 nan 8.310 nan 0.000 0.522 273 E N 2.139 122.377 120.200 0.064 0.000 2.447 273 E HA 0.108 4.458 4.350 -0.000 0.000 0.204 273 E C 0.515 177.152 176.600 0.062 0.000 0.977 273 E CA 0.057 56.495 56.400 0.063 0.000 0.950 273 E CB -0.610 29.116 29.700 0.044 0.000 0.975 273 E HN 0.387 nan 8.360 nan 0.000 0.496 274 S N 1.311 117.045 115.700 0.057 0.000 2.544 274 S HA -0.030 4.440 4.470 -0.000 0.000 0.290 274 S C 0.651 175.299 174.600 0.081 0.000 1.276 274 S CA -0.048 58.184 58.200 0.055 0.000 1.075 274 S CB 0.336 63.561 63.200 0.041 0.000 0.849 274 S HN 0.214 nan 8.310 nan 0.000 0.494 275 E N 2.961 123.208 120.200 0.078 0.000 2.516 275 E HA -0.043 4.307 4.350 -0.000 0.000 0.199 275 E C 1.470 178.173 176.600 0.172 0.000 1.069 275 E CA 0.491 56.954 56.400 0.104 0.000 0.876 275 E CB 0.139 29.875 29.700 0.061 0.000 0.843 275 E HN 0.585 nan 8.360 nan 0.000 0.530 276 S N -0.496 115.291 115.700 0.146 0.000 2.512 276 S HA 0.055 4.525 4.470 -0.000 0.000 0.216 276 S C 1.450 176.103 174.600 0.089 0.000 1.006 276 S CA -0.123 58.173 58.200 0.160 0.000 0.915 276 S CB 0.388 63.637 63.200 0.083 0.000 0.824 276 S HN 0.077 nan 8.310 nan 0.000 0.497 277 E N 1.840 122.096 120.200 0.094 0.000 2.052 277 E HA 0.123 4.473 4.350 -0.000 0.000 0.192 277 E C 0.456 177.156 176.600 0.166 0.000 0.958 277 E CA 0.056 56.500 56.400 0.073 0.000 0.835 277 E CB -0.560 29.168 29.700 0.047 0.000 0.811 277 E HN 0.444 nan 8.360 nan 0.000 0.462 278 N N 1.257 120.051 118.700 0.156 0.000 2.365 278 N HA -0.126 4.614 4.740 -0.000 0.000 0.265 278 N C 0.635 176.227 175.510 0.137 0.000 1.288 278 N CA 0.110 53.265 53.050 0.175 0.000 0.869 278 N CB 0.349 38.957 38.487 0.201 0.000 1.071 278 N HN 0.024 nan 8.380 nan 0.000 0.480 279 F N 5.279 125.147 119.950 -0.138 0.000 2.128 279 F HA -0.018 4.509 4.527 -0.000 0.000 0.295 279 F C 1.474 177.050 175.800 -0.375 0.000 1.100 279 F CA 1.180 58.858 58.000 -0.537 0.000 1.260 279 F CB -0.241 38.257 39.000 -0.837 0.000 1.009 279 F HN 0.544 nan 8.300 nan 0.000 0.476 280 F N 0.492 120.332 119.950 -0.185 0.000 2.269 280 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 280 F C 2.436 178.296 175.800 0.100 0.000 1.082 280 F CA 0.944 58.829 58.000 -0.191 0.000 1.360 280 F CB -0.372 38.606 39.000 -0.036 0.000 1.041 280 F HN -0.088 nan 8.300 nan 0.000 0.512 281 K N 0.226 120.839 120.400 0.355 0.000 2.007 281 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 281 K C 2.079 178.716 176.600 0.062 0.000 1.047 281 K CA 1.405 57.859 56.287 0.278 0.000 0.937 281 K CB -0.994 31.652 32.500 0.243 0.000 0.718 281 K HN 0.303 nan 8.250 nan 0.000 0.438 282 Y N 0.892 121.110 120.300 -0.137 0.000 2.151 282 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 282 Y C 1.998 177.735 175.900 -0.272 0.000 1.166 282 Y CA 2.381 60.359 58.100 -0.202 0.000 1.163 282 Y CB -0.701 37.608 38.460 -0.251 0.000 0.974 282 Y HN 0.147 nan 8.280 nan 0.000 0.511 283 G N -0.214 108.394 108.800 -0.321 0.000 2.402 283 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 283 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 283 G C 1.770 176.602 174.900 -0.114 0.000 1.162 283 G CA 0.699 45.636 45.100 -0.272 0.000 0.777 283 G HN 0.399 nan 8.290 nan 0.000 0.539 284 R N 0.148 120.648 120.500 -0.000 0.000 2.081 284 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 284 R C 2.436 178.676 176.300 -0.101 0.000 1.131 284 R CA 1.664 57.798 56.100 0.057 0.000 0.960 284 R CB -0.195 30.185 30.300 0.133 0.000 0.856 284 R HN 0.348 nan 8.270 nan 0.000 0.436 285 E N 0.555 120.647 120.200 -0.180 0.000 2.077 285 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 285 E C 1.904 178.325 176.600 -0.298 0.000 0.989 285 E CA 1.607 57.866 56.400 -0.236 0.000 0.800 285 E CB -0.163 29.403 29.700 -0.224 0.000 0.746 285 E HN 0.318 nan 8.360 nan 0.000 0.452 286 M N -0.746 118.620 119.600 -0.390 0.000 2.086 286 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 286 M C 1.611 177.747 176.300 -0.273 0.000 1.067 286 M CA 1.438 56.503 55.300 -0.391 0.000 1.116 286 M CB -0.050 32.233 32.600 -0.527 0.000 1.348 286 M HN 0.186 nan 8.290 nan 0.000 0.407 287 M N 0.213 119.703 119.600 -0.183 0.000 2.175 287 M HA -0.175 4.305 4.480 -0.000 0.000 0.264 287 M C 2.047 178.246 176.300 -0.168 0.000 1.063 287 M CA 1.605 56.884 55.300 -0.034 0.000 1.119 287 M CB -1.356 31.355 32.600 0.186 0.000 1.377 287 M HN 0.319 nan 8.290 nan 0.000 0.415 288 K N 0.544 120.635 120.400 -0.515 0.000 1.985 288 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 288 K C 1.986 178.339 176.600 -0.412 0.000 1.047 288 K CA 1.572 57.264 56.287 -0.992 0.000 0.932 288 K CB -0.246 31.796 32.500 -0.763 0.000 0.716 288 K HN 0.248 nan 8.250 nan 0.000 0.439 289 N N 1.023 119.569 118.700 -0.256 0.000 2.061 289 N HA -0.219 4.521 4.740 -0.000 0.000 0.193 289 N C 1.771 177.252 175.510 -0.050 0.000 1.030 289 N CA 1.621 54.593 53.050 -0.129 0.000 0.856 289 N CB -0.035 38.376 38.487 -0.128 0.000 1.023 289 N HN 0.244 nan 8.380 nan 0.000 0.424 290 R N -0.924 119.511 120.500 -0.110 0.000 2.081 290 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 290 R C 2.193 178.515 176.300 0.037 0.000 1.131 290 R CA 1.569 57.590 56.100 -0.131 0.000 0.960 290 R CB -0.414 29.512 30.300 -0.624 0.000 0.856 290 R HN 0.376 nan 8.270 nan 0.000 0.436 291 W N 1.352 122.627 121.300 -0.042 0.000 2.425 291 W HA -0.094 4.566 4.660 -0.000 0.000 0.277 291 W C 1.983 178.567 176.519 0.109 0.000 1.231 291 W CA 0.941 58.343 57.345 0.095 0.000 1.248 291 W CB 0.131 29.695 29.460 0.174 0.000 1.117 291 W HN 0.190 nan 8.180 nan 0.000 0.568 292 E N 0.077 120.427 120.200 0.249 0.000 2.046 292 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 292 E C 1.950 178.636 176.600 0.143 0.000 0.982 292 E CA 1.226 57.735 56.400 0.181 0.000 0.800 292 E CB -0.180 29.572 29.700 0.087 0.000 0.756 292 E HN 0.227 nan 8.360 nan 0.000 0.449 293 K N 0.689 121.163 120.400 0.123 0.000 2.020 293 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 293 K C 2.252 178.884 176.600 0.052 0.000 1.050 293 K CA 1.247 57.584 56.287 0.082 0.000 0.929 293 K CB -0.352 32.215 32.500 0.112 0.000 0.714 293 K HN 0.017 nan 8.250 nan 0.000 0.443 294 L N 1.606 122.885 121.223 0.093 0.000 1.990 294 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 294 L C 2.307 179.203 176.870 0.043 0.000 1.072 294 L CA 1.763 56.609 54.840 0.010 0.000 0.755 294 L CB -0.434 41.620 42.059 -0.009 0.000 0.889 294 L HN 0.006 nan 8.230 nan 0.000 0.432 295 R N -0.206 120.386 120.500 0.155 0.000 2.117 295 R HA -0.193 4.147 4.340 -0.000 0.000 0.243 295 R C 2.276 178.642 176.300 0.110 0.000 1.143 295 R CA 1.987 58.201 56.100 0.191 0.000 0.968 295 R CB -0.281 30.179 30.300 0.267 0.000 0.863 295 R HN 0.585 nan 8.270 nan 0.000 0.444 296 E N -0.917 119.329 120.200 0.076 0.000 2.072 296 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 296 E C 1.901 178.509 176.600 0.013 0.000 0.985 296 E CA 1.523 57.947 56.400 0.041 0.000 0.801 296 E CB 0.077 29.792 29.700 0.025 0.000 0.750 296 E HN 0.153 nan 8.360 nan 0.000 0.452 297 V N 0.864 120.765 119.914 -0.022 0.000 2.261 297 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 297 V C 2.388 178.476 176.094 -0.011 0.000 1.047 297 V CA 1.380 63.645 62.300 -0.060 0.000 1.015 297 V CB -0.456 31.268 31.823 -0.165 0.000 0.642 297 V HN 0.127 nan 8.190 nan 0.000 0.446 298 V N 0.303 120.220 119.914 0.005 0.000 2.469 298 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 298 V C 2.440 178.589 176.094 0.092 0.000 1.064 298 V CA 2.390 64.737 62.300 0.078 0.000 1.066 298 V CB -0.811 31.067 31.823 0.090 0.000 0.667 298 V HN 0.615 nan 8.190 nan 0.000 0.461 299 K N 0.608 121.048 120.400 0.067 0.000 2.026 299 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 299 K C 1.944 178.568 176.600 0.040 0.000 1.048 299 K CA 1.670 57.990 56.287 0.057 0.000 0.929 299 K CB -0.162 32.369 32.500 0.052 0.000 0.713 299 K HN 0.439 nan 8.250 nan 0.000 0.439 300 E N 0.976 121.194 120.200 0.031 0.000 2.482 300 E HA -0.039 4.311 4.350 -0.000 0.000 0.196 300 E C 0.661 177.273 176.600 0.020 0.000 1.047 300 E CA 0.465 56.876 56.400 0.017 0.000 0.869 300 E CB 0.096 29.800 29.700 0.006 0.000 0.836 300 E HN 0.431 nan 8.360 nan 0.000 0.520 301 S N 0.916 116.646 115.700 0.049 0.000 2.655 301 S HA 0.132 4.602 4.470 -0.000 0.000 0.265 301 S C 0.658 175.248 174.600 -0.017 0.000 1.240 301 S CA -0.606 57.624 58.200 0.051 0.000 0.986 301 S CB 1.319 64.653 63.200 0.222 0.000 0.985 301 S HN -0.094 nan 8.310 nan 0.000 0.562 302 D N 0.362 120.701 120.400 -0.101 0.000 2.394 302 D HA 0.200 4.840 4.640 -0.000 0.000 0.226 302 D C 1.563 177.761 176.300 -0.171 0.000 0.990 302 D CA 0.900 54.829 54.000 -0.119 0.000 0.902 302 D CB -0.261 40.464 40.800 -0.126 0.000 1.038 302 D HN 0.610 nan 8.370 nan 0.000 0.499 303 A N 0.067 122.687 122.820 -0.332 0.000 2.229 303 A HA 0.233 4.553 4.320 -0.000 0.000 0.211 303 A C 0.331 177.712 177.584 -0.338 0.000 1.193 303 A CA -0.302 51.510 52.037 -0.374 0.000 0.879 303 A CB -0.025 18.682 19.000 -0.488 0.000 0.911 303 A HN -0.050 nan 8.150 nan 0.000 0.492 304 F N 1.582 121.488 119.950 -0.073 0.000 2.429 304 F HA 0.455 4.982 4.527 -0.000 0.000 0.348 304 F C 1.226 176.997 175.800 -0.048 0.000 1.109 304 F CA 0.147 58.101 58.000 -0.076 0.000 1.232 304 F CB 0.950 39.909 39.000 -0.068 0.000 1.157 304 F HN 0.124 nan 8.300 nan 0.000 0.564 305 T N 0.799 115.454 114.554 0.168 0.000 2.926 305 T HA 0.842 5.192 4.350 -0.000 0.000 0.289 305 T C -1.369 173.411 174.700 0.135 0.000 1.054 305 T CA -0.856 61.309 62.100 0.107 0.000 1.015 305 T CB 1.915 70.816 68.868 0.055 0.000 1.167 305 T HN 0.399 nan 8.240 nan 0.000 0.526 306 L N 1.177 122.495 121.223 0.158 0.000 2.549 306 L HA 0.623 4.963 4.340 -0.000 0.000 0.259 306 L C -2.602 174.375 176.870 0.178 0.000 0.934 306 L CA -1.697 53.286 54.840 0.238 0.000 0.865 306 L CB 1.692 43.941 42.059 0.316 0.000 1.352 306 L HN 0.640 nan 8.230 nan 0.000 0.410 307 P HA 0.244 nan 4.420 nan 0.000 0.268 307 P C -1.272 175.775 177.300 -0.422 0.000 1.208 307 P CA -0.123 62.923 63.100 -0.090 0.000 0.777 307 P CB 0.382 32.040 31.700 -0.070 0.000 0.875 308 K N 2.124 122.258 120.400 -0.442 0.000 2.235 308 K HA 0.373 4.693 4.320 -0.000 0.000 0.266 308 K C -0.945 175.334 176.600 -0.536 0.000 0.980 308 K CA -0.474 55.572 56.287 -0.402 0.000 0.849 308 K CB 0.871 33.284 32.500 -0.145 0.000 1.098 308 K HN 0.375 nan 8.250 nan 0.000 0.445 309 Y N 2.926 123.187 120.300 -0.066 0.000 2.341 309 Y HA 0.270 4.820 4.550 -0.000 0.000 0.337 309 Y C -1.654 174.199 175.900 -0.078 0.000 1.014 309 Y CA -2.668 55.377 58.100 -0.092 0.000 1.111 309 Y CB 0.404 38.748 38.460 -0.193 0.000 1.194 309 Y HN 0.505 nan 8.280 nan 0.000 0.462 310 P HA 0.101 nan 4.420 nan 0.000 0.272 310 P C -0.704 176.617 177.300 0.035 0.000 1.230 310 P CA -0.512 62.619 63.100 0.051 0.000 0.788 310 P CB 1.336 33.071 31.700 0.057 0.000 0.949 311 E N 0.025 120.241 120.200 0.026 0.000 2.313 311 E HA 0.530 4.880 4.350 -0.000 0.000 0.272 311 E C -0.994 175.634 176.600 0.047 0.000 1.038 311 E CA -0.705 55.706 56.400 0.018 0.000 0.863 311 E CB 0.819 30.533 29.700 0.024 0.000 1.060 311 E HN 0.605 nan 8.360 nan 0.000 0.402 312 A N 3.159 126.011 122.820 0.053 0.000 2.606 312 A HA 0.419 4.739 4.320 -0.000 0.000 0.293 312 A C -1.697 175.966 177.584 0.132 0.000 1.082 312 A CA -0.746 51.352 52.037 0.101 0.000 0.685 312 A CB 0.763 19.819 19.000 0.093 0.000 1.284 312 A HN 0.624 nan 8.150 nan 0.000 0.408 313 F N 1.548 121.521 119.950 0.038 0.000 2.438 313 F HA 0.479 5.006 4.527 -0.000 0.000 0.356 313 F C 0.301 176.134 175.800 0.055 0.000 1.099 313 F CA -0.451 57.576 58.000 0.044 0.000 1.185 313 F CB 0.757 39.778 39.000 0.035 0.000 1.115 313 F HN 0.646 nan 8.300 nan 0.000 0.526 314 C N 8.500 127.524 119.300 -0.460 0.000 2.303 314 C HA 0.286 4.746 4.460 -0.000 0.000 0.341 314 C C 1.292 176.049 174.990 -0.389 0.000 1.244 314 C CA -0.752 58.113 59.018 -0.255 0.000 1.765 314 C CB -0.843 26.854 27.740 -0.072 0.000 2.379 314 C HN 0.915 nan 8.230 nan 0.000 0.530 315 N N 2.709 121.391 118.700 -0.031 0.000 2.459 315 N HA -0.096 4.644 4.740 -0.000 0.000 0.181 315 N C 1.008 176.522 175.510 0.006 0.000 1.046 315 N CA 1.011 54.119 53.050 0.098 0.000 0.904 315 N CB -0.149 38.432 38.487 0.158 0.000 0.964 315 N HN 0.930 nan 8.380 nan 0.000 0.444 316 Y N 0.225 120.407 120.300 -0.197 0.000 2.177 316 Y HA 0.030 4.580 4.550 -0.000 0.000 0.291 316 Y C 1.710 177.459 175.900 -0.251 0.000 1.117 316 Y CA 1.114 59.043 58.100 -0.286 0.000 1.114 316 Y CB -0.504 37.648 38.460 -0.512 0.000 1.017 316 Y HN -0.199 nan 8.280 nan 0.000 0.505 317 F N 0.506 120.325 119.950 -0.220 0.000 2.407 317 F HA 0.162 4.689 4.527 -0.000 0.000 0.299 317 F C 2.195 177.822 175.800 -0.288 0.000 1.097 317 F CA 1.280 59.115 58.000 -0.275 0.000 1.422 317 F CB -0.709 38.212 39.000 -0.133 0.000 1.067 317 F HN 0.280 nan 8.300 nan 0.000 0.539 318 G N 0.519 109.193 108.800 -0.210 0.000 2.143 318 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 318 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 318 G C 0.374 175.040 174.900 -0.390 0.000 0.991 318 G CA 0.324 45.268 45.100 -0.260 0.000 0.689 318 G HN 0.399 nan 8.290 nan 0.000 0.522 319 K N -0.584 119.501 120.400 -0.525 0.000 2.378 319 K HA 0.708 5.028 4.320 -0.000 0.000 0.244 319 K C -0.467 175.881 176.600 -0.421 0.000 1.039 319 K CA -0.495 55.605 56.287 -0.313 0.000 0.863 319 K CB 1.833 34.251 32.500 -0.136 0.000 1.326 319 K HN 0.159 nan 8.250 nan 0.000 0.460 320 S N 2.113 117.771 115.700 -0.071 0.000 2.422 320 S HA 0.569 5.039 4.470 -0.000 0.000 0.308 320 S C -0.655 173.942 174.600 -0.005 0.000 1.097 320 S CA -0.806 57.413 58.200 0.032 0.000 1.099 320 S CB -0.381 62.923 63.200 0.174 0.000 0.976 320 S HN 0.547 nan 8.310 nan 0.000 0.471 321 L N 1.521 122.731 121.223 -0.022 0.000 2.600 321 L HA 0.719 5.058 4.340 -0.000 0.000 0.257 321 L C -0.746 176.083 176.870 -0.067 0.000 1.048 321 L CA -1.200 53.622 54.840 -0.029 0.000 0.869 321 L CB 1.337 43.373 42.059 -0.039 0.000 1.482 321 L HN 0.393 nan 8.230 nan 0.000 0.408 322 E N 1.221 121.343 120.200 -0.131 0.000 2.349 322 E HA 0.352 4.702 4.350 -0.000 0.000 0.262 322 E C -0.428 175.799 176.600 -0.622 0.000 1.088 322 E CA -0.411 55.790 56.400 -0.332 0.000 0.899 322 E CB 1.527 30.993 29.700 -0.390 0.000 1.044 322 E HN 0.684 nan 8.360 nan 0.000 0.420 323 S N 1.034 116.347 115.700 -0.644 0.000 2.525 323 S HA 0.399 4.869 4.470 -0.000 0.000 0.290 323 S C -0.898 173.072 174.600 -1.051 0.000 1.152 323 S CA -0.760 57.050 58.200 -0.651 0.000 1.072 323 S CB 0.334 63.303 63.200 -0.386 0.000 1.027 323 S HN 0.446 nan 8.310 nan 0.000 0.500 324 Y N 1.194 121.299 120.300 -0.325 0.000 2.749 324 Y HA 0.408 4.957 4.550 -0.000 0.000 0.343 324 Y C -2.654 173.119 175.900 -0.211 0.000 1.015 324 Y CA -2.296 55.482 58.100 -0.537 0.000 1.270 324 Y CB 0.803 39.151 38.460 -0.188 0.000 1.097 324 Y HN 0.502 nan 8.280 nan 0.000 0.571 325 P HA -0.046 nan 4.420 nan 0.000 0.267 325 P C 0.467 177.882 177.300 0.192 0.000 1.201 325 P CA 0.324 63.391 63.100 -0.055 0.000 0.775 325 P CB 1.028 32.640 31.700 -0.147 0.000 0.854 326 A N 1.308 123.951 122.820 -0.295 0.000 2.235 326 A HA 0.118 4.438 4.320 -0.000 0.000 0.208 326 A C 0.037 177.247 177.584 -0.622 0.000 1.172 326 A CA 1.056 52.810 52.037 -0.471 0.000 0.786 326 A CB -0.794 17.652 19.000 -0.924 0.000 0.804 326 A HN 0.430 nan 8.150 nan 0.000 0.479 327 F N -1.353 118.576 119.950 -0.036 0.000 2.556 327 F HA 0.611 5.138 4.527 -0.000 0.000 0.314 327 F C 0.164 176.132 175.800 0.281 0.000 1.106 327 F CA -1.300 56.727 58.000 0.044 0.000 0.911 327 F CB 1.874 40.849 39.000 -0.042 0.000 1.190 327 F HN -0.015 nan 8.300 nan 0.000 0.448 328 A N 3.093 126.159 122.820 0.410 0.000 2.253 328 A HA 0.240 4.560 4.320 -0.000 0.000 0.316 328 A C -0.935 176.937 177.584 0.479 0.000 1.327 328 A CA -0.498 51.767 52.037 0.381 0.000 0.917 328 A CB 0.140 19.121 19.000 -0.032 0.000 1.162 328 A HN 0.946 nan 8.150 nan 0.000 0.535 329 W N 5.972 127.472 121.300 0.333 0.000 2.081 329 W HA 0.354 5.014 4.660 -0.000 0.000 0.433 329 W C -1.009 175.656 176.519 0.243 0.000 0.876 329 W CA -0.710 56.783 57.345 0.246 0.000 1.631 329 W CB 0.282 29.891 29.460 0.249 0.000 1.757 329 W HN 0.590 nan 8.180 nan 0.000 0.298 330 L N 5.231 126.505 121.223 0.086 0.000 2.416 330 L HA 0.478 4.818 4.340 -0.000 0.000 0.272 330 L C 0.454 177.155 176.870 -0.282 0.000 1.161 330 L CA 0.937 55.743 54.840 -0.056 0.000 0.845 330 L CB 0.768 42.786 42.059 -0.069 0.000 1.119 330 L HN 0.340 nan 8.230 nan 0.000 0.464 331 G N 1.799 110.472 108.800 -0.212 0.000 2.605 331 G HA2 0.589 4.549 3.960 -0.000 0.000 0.296 331 G HA3 0.589 4.549 3.960 -0.000 0.000 0.296 331 G C -1.417 173.370 174.900 -0.189 0.000 1.304 331 G CA -0.406 44.399 45.100 -0.493 0.000 0.941 331 G HN 0.604 nan 8.290 nan 0.000 0.475 332 T N -0.780 113.591 114.554 -0.304 0.000 2.886 332 T HA 0.393 4.743 4.350 -0.000 0.000 0.292 332 T C 0.835 175.422 174.700 -0.188 0.000 1.012 332 T CA -0.613 61.381 62.100 -0.178 0.000 0.982 332 T CB 1.503 70.277 68.868 -0.157 0.000 1.018 332 T HN 0.417 nan 8.240 nan 0.000 0.451 333 K N 1.795 122.100 120.400 -0.160 0.000 2.167 333 K HA 0.105 4.425 4.320 -0.000 0.000 0.203 333 K C 0.780 177.315 176.600 -0.108 0.000 1.052 333 K CA 0.671 56.890 56.287 -0.114 0.000 0.956 333 K CB 0.222 32.662 32.500 -0.101 0.000 0.735 333 K HN 0.645 nan 8.250 nan 0.000 0.451 334 E N 1.345 121.462 120.200 -0.138 0.000 2.421 334 E HA 0.009 4.359 4.350 -0.000 0.000 0.253 334 E C -0.200 176.347 176.600 -0.088 0.000 1.277 334 E CA -0.043 56.289 56.400 -0.113 0.000 0.968 334 E CB 0.402 30.020 29.700 -0.137 0.000 1.040 334 E HN 0.004 nan 8.360 nan 0.000 0.512 335 E N 1.798 121.958 120.200 -0.066 0.000 2.206 335 E HA 0.131 4.481 4.350 -0.000 0.000 0.244 335 E C -0.458 176.117 176.600 -0.042 0.000 1.055 335 E CA -0.114 56.258 56.400 -0.046 0.000 0.970 335 E CB 0.438 30.119 29.700 -0.031 0.000 1.256 335 E HN 0.495 nan 8.360 nan 0.000 0.456 336 T N -2.219 112.306 114.554 -0.049 0.000 2.888 336 T HA 0.332 4.682 4.350 -0.000 0.000 0.288 336 T C -0.207 174.479 174.700 -0.024 0.000 1.063 336 T CA -0.943 61.136 62.100 -0.035 0.000 1.010 336 T CB 2.005 70.847 68.868 -0.042 0.000 1.214 336 T HN -0.098 nan 8.240 nan 0.000 0.533 337 D N 1.042 121.437 120.400 -0.008 0.000 2.564 337 D HA 0.204 4.844 4.640 -0.000 0.000 0.226 337 D C 1.144 177.446 176.300 0.003 0.000 1.149 337 D CA -0.784 53.216 54.000 0.001 0.000 0.994 337 D CB 0.187 40.994 40.800 0.011 0.000 1.029 337 D HN 0.427 nan 8.370 nan 0.000 0.517 338 L N 3.616 124.833 121.223 -0.011 0.000 2.064 338 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 338 L C 2.151 179.029 176.870 0.013 0.000 1.077 338 L CA 1.688 56.528 54.840 0.000 0.000 0.766 338 L CB -0.729 41.307 42.059 -0.038 0.000 0.890 338 L HN 0.345 nan 8.230 nan 0.000 0.435 339 V N -1.640 118.278 119.914 0.005 0.000 2.343 339 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 339 V C 2.444 178.555 176.094 0.028 0.000 1.051 339 V CA 2.202 64.510 62.300 0.014 0.000 1.036 339 V CB -0.075 31.756 31.823 0.014 0.000 0.654 339 V HN 0.641 nan 8.190 nan 0.000 0.451 340 S N -0.483 115.235 115.700 0.030 0.000 2.357 340 S HA -0.128 4.342 4.470 -0.000 0.000 0.221 340 S C 1.896 176.531 174.600 0.059 0.000 1.031 340 S CA 1.186 59.410 58.200 0.039 0.000 0.982 340 S CB -0.357 62.862 63.200 0.032 0.000 0.853 340 S HN 0.628 nan 8.310 nan 0.000 0.458 341 E N 0.969 121.204 120.200 0.059 0.000 2.085 341 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 341 E C 2.000 178.675 176.600 0.126 0.000 0.994 341 E CA 0.753 57.206 56.400 0.089 0.000 0.801 341 E CB -0.357 29.377 29.700 0.057 0.000 0.743 341 E HN 0.257 nan 8.360 nan 0.000 0.453 342 L N 0.537 121.810 121.223 0.083 0.000 2.109 342 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 342 L C 2.399 179.341 176.870 0.121 0.000 1.086 342 L CA 1.355 56.243 54.840 0.080 0.000 0.760 342 L CB -0.401 41.687 42.059 0.047 0.000 0.910 342 L HN -0.047 nan 8.230 nan 0.000 0.437 343 R N -1.063 119.493 120.500 0.093 0.000 2.148 343 R HA -0.066 4.274 4.340 -0.000 0.000 0.227 343 R C 2.232 178.590 176.300 0.097 0.000 1.103 343 R CA 0.841 56.989 56.100 0.080 0.000 0.983 343 R CB -0.056 30.275 30.300 0.053 0.000 0.874 343 R HN 0.208 nan 8.270 nan 0.000 0.451 344 R N -1.224 119.356 120.500 0.134 0.000 2.280 344 R HA -0.070 4.270 4.340 -0.000 0.000 0.207 344 R C 0.431 176.761 176.300 0.051 0.000 1.043 344 R CA 0.877 57.039 56.100 0.105 0.000 1.006 344 R CB 0.096 30.479 30.300 0.139 0.000 0.885 344 R HN 0.334 nan 8.270 nan 0.000 0.467 345 H N -0.430 118.660 119.070 0.033 0.000 2.528 345 H HA 0.238 4.794 4.556 -0.000 0.000 0.282 345 H C -0.397 174.956 175.328 0.042 0.000 1.097 345 H CA -0.276 55.792 56.048 0.033 0.000 1.121 345 H CB 0.441 30.225 29.762 0.038 0.000 1.590 345 H HN -0.073 nan 8.280 nan 0.000 0.553 346 K N 0.054 120.523 120.400 0.116 0.000 3.096 346 K HA -0.120 4.200 4.320 -0.000 0.000 0.266 346 K C -1.040 175.623 176.600 0.106 0.000 1.043 346 K CA 0.338 56.681 56.287 0.093 0.000 0.758 346 K CB -1.729 30.821 32.500 0.082 0.000 1.260 346 K HN 0.065 nan 8.250 nan 0.000 0.481 347 V N 2.180 122.158 119.914 0.107 0.000 2.409 347 V HA 0.304 4.424 4.120 -0.000 0.000 0.290 347 V C 0.266 176.378 176.094 0.030 0.000 1.017 347 V CA -0.751 61.600 62.300 0.086 0.000 0.841 347 V CB 1.545 33.456 31.823 0.145 0.000 1.003 347 V HN 0.186 nan 8.190 nan 0.000 0.426 348 M N 4.383 123.975 119.600 -0.014 0.000 2.211 348 M HA 0.560 5.040 4.480 -0.000 0.000 0.356 348 M C 0.256 176.506 176.300 -0.083 0.000 1.216 348 M CA 0.359 55.635 55.300 -0.041 0.000 1.134 348 M CB 1.114 33.678 32.600 -0.060 0.000 1.564 348 M HN 0.797 nan 8.290 nan 0.000 0.463 349 S N 2.164 117.830 115.700 -0.057 0.000 2.638 349 S HA 0.777 5.247 4.470 -0.000 0.000 0.274 349 S C -1.024 173.562 174.600 -0.024 0.000 1.157 349 S CA -1.149 57.015 58.200 -0.059 0.000 0.826 349 S CB 2.460 65.628 63.200 -0.052 0.000 1.139 349 S HN 0.665 nan 8.310 nan 0.000 0.474 350 R N 1.195 121.692 120.500 -0.005 0.000 2.221 350 R HA 0.696 5.035 4.340 -0.000 0.000 0.327 350 R C 0.139 176.471 176.300 0.053 0.000 1.033 350 R CA -0.011 56.098 56.100 0.015 0.000 0.887 350 R CB 0.379 30.677 30.300 -0.004 0.000 1.057 350 R HN 0.999 nan 8.270 nan 0.000 0.455 351 A N 3.593 126.439 122.820 0.044 0.000 2.548 351 A HA 0.219 4.539 4.320 -0.000 0.000 0.247 351 A C 1.402 179.048 177.584 0.104 0.000 1.067 351 A CA 0.514 52.584 52.037 0.054 0.000 0.757 351 A CB -0.033 18.992 19.000 0.042 0.000 0.996 351 A HN 1.000 nan 8.150 nan 0.000 0.504 352 G N 1.477 110.348 108.800 0.118 0.000 2.450 352 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 352 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 352 G C 1.183 176.187 174.900 0.173 0.000 1.130 352 G CA 1.130 46.376 45.100 0.244 0.000 0.760 352 G HN 0.877 nan 8.290 nan 0.000 0.557 353 E N -0.134 120.127 120.200 0.103 0.000 2.160 353 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 353 E C 2.720 179.365 176.600 0.075 0.000 0.991 353 E CA 0.421 56.869 56.400 0.081 0.000 0.810 353 E CB 0.038 29.780 29.700 0.070 0.000 0.742 353 E HN 0.261 nan 8.360 nan 0.000 0.466 354 R N -0.432 120.112 120.500 0.072 0.000 2.115 354 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 354 R C 2.028 178.366 176.300 0.063 0.000 1.111 354 R CA 0.956 57.096 56.100 0.067 0.000 0.976 354 R CB -0.439 29.883 30.300 0.038 0.000 0.870 354 R HN 0.295 nan 8.270 nan 0.000 0.445 355 C N 0.156 119.447 119.300 -0.015 0.000 2.613 355 C HA 0.264 4.724 4.460 -0.000 0.000 0.273 355 C C 1.219 175.727 174.990 -0.802 0.000 1.304 355 C CA 0.131 59.009 59.018 -0.233 0.000 1.702 355 C CB -0.979 26.665 27.740 -0.161 0.000 1.792 355 C HN 0.730 nan 8.230 nan 0.000 0.588 356 G N 1.327 109.851 108.800 -0.459 0.000 2.248 356 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.252 356 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.252 356 G C 0.026 174.814 174.900 -0.188 0.000 1.085 356 G CA 0.480 45.325 45.100 -0.425 0.000 0.845 356 G HN 0.577 nan 8.290 nan 0.000 0.494 357 S N -0.941 114.743 115.700 -0.028 0.000 3.255 357 S HA 0.768 5.238 4.470 -0.000 0.000 0.305 357 S C -0.634 174.016 174.600 0.084 0.000 1.067 357 S CA 0.471 58.710 58.200 0.065 0.000 0.966 357 S CB 1.188 64.523 63.200 0.225 0.000 1.366 357 S HN 0.757 nan 8.310 nan 0.000 0.717 358 D N -0.065 120.401 120.400 0.109 0.000 2.414 358 D HA 0.419 5.059 4.640 -0.000 0.000 0.241 358 D C 0.171 176.530 176.300 0.098 0.000 1.008 358 D CA -0.698 53.363 54.000 0.102 0.000 1.001 358 D CB 0.527 41.389 40.800 0.104 0.000 1.277 358 D HN 0.468 nan 8.370 nan 0.000 0.538 359 K N -0.274 120.161 120.400 0.060 0.000 2.362 359 K HA -0.142 4.178 4.320 -0.000 0.000 0.202 359 K C 1.061 177.656 176.600 -0.008 0.000 1.045 359 K CA 0.991 57.295 56.287 0.029 0.000 0.936 359 K CB -0.146 32.367 32.500 0.020 0.000 0.747 359 K HN 0.366 nan 8.250 nan 0.000 0.467 360 K N 0.158 120.553 120.400 -0.009 0.000 2.525 360 K HA -0.001 4.319 4.320 -0.000 0.000 0.192 360 K C -0.174 176.191 176.600 -0.392 0.000 1.029 360 K CA 0.478 56.680 56.287 -0.142 0.000 1.029 360 K CB 0.031 32.450 32.500 -0.136 0.000 0.814 360 K HN 0.221 nan 8.250 nan 0.000 0.503 361 H N -1.054 117.867 119.070 -0.248 0.000 2.690 361 H HA 0.420 4.976 4.556 -0.000 0.000 0.368 361 H C -0.915 174.145 175.328 -0.446 0.000 1.150 361 H CA -1.050 54.672 56.048 -0.543 0.000 1.174 361 H CB 1.965 31.143 29.762 -0.974 0.000 1.684 361 H HN -0.129 nan 8.280 nan 0.000 0.538 362 V N -0.397 119.287 119.914 -0.383 0.000 3.087 362 V HA 0.588 4.708 4.120 -0.000 0.000 0.306 362 V C -0.664 175.444 176.094 0.023 0.000 1.187 362 V CA -1.225 61.005 62.300 -0.116 0.000 0.999 362 V CB 2.240 34.028 31.823 -0.058 0.000 1.049 362 V HN 0.764 nan 8.190 nan 0.000 0.431 363 R N 1.601 122.223 120.500 0.204 0.000 2.294 363 R HA 0.787 5.127 4.340 -0.000 0.000 0.319 363 R C -1.360 175.002 176.300 0.103 0.000 0.984 363 R CA -0.392 55.866 56.100 0.265 0.000 0.861 363 R CB 1.751 32.131 30.300 0.133 0.000 1.104 363 R HN 1.069 nan 8.270 nan 0.000 0.451 364 V N 3.849 123.837 119.914 0.124 0.000 2.487 364 V HA 0.338 4.458 4.120 -0.000 0.000 0.298 364 V C -0.418 175.745 176.094 0.116 0.000 1.028 364 V CA -0.485 61.800 62.300 -0.025 0.000 0.860 364 V CB 1.850 33.510 31.823 -0.272 0.000 0.991 364 V HN 0.900 nan 8.190 nan 0.000 0.427 365 S N 7.296 123.065 115.700 0.115 0.000 2.533 365 S HA 0.241 4.711 4.470 -0.000 0.000 0.282 365 S C 0.782 175.322 174.600 -0.099 0.000 1.304 365 S CA -0.316 57.947 58.200 0.103 0.000 1.063 365 S CB 0.574 63.834 63.200 0.101 0.000 0.881 365 S HN 0.798 nan 8.310 nan 0.000 0.493 366 M N 4.806 124.300 119.600 -0.177 0.000 2.371 366 M HA 0.217 4.697 4.480 -0.000 0.000 0.246 366 M C 0.152 176.297 176.300 -0.259 0.000 1.103 366 M CA 0.464 55.618 55.300 -0.243 0.000 1.010 366 M CB -0.379 32.074 32.600 -0.245 0.000 1.457 366 M HN 0.605 nan 8.290 nan 0.000 0.486 367 L N 0.576 121.685 121.223 -0.191 0.000 3.034 367 L HA 0.179 4.519 4.340 -0.000 0.000 0.245 367 L C 1.050 177.874 176.870 -0.077 0.000 1.295 367 L CA -0.352 54.405 54.840 -0.139 0.000 1.068 367 L CB -0.298 41.734 42.059 -0.045 0.000 1.426 367 L HN 0.150 nan 8.230 nan 0.000 0.531 368 S N -0.638 115.025 115.700 -0.063 0.000 2.694 368 S HA 0.480 4.950 4.470 -0.000 0.000 0.278 368 S C 0.526 175.126 174.600 0.000 0.000 1.152 368 S CA -0.712 57.494 58.200 0.011 0.000 1.010 368 S CB 1.284 64.513 63.200 0.048 0.000 1.104 368 S HN 0.254 nan 8.310 nan 0.000 0.547 369 R N 0.463 120.985 120.500 0.037 0.000 2.738 369 R HA 0.156 4.496 4.340 -0.000 0.000 0.268 369 R C 1.562 177.906 176.300 0.075 0.000 1.062 369 R CA -0.466 55.656 56.100 0.037 0.000 1.158 369 R CB 0.193 30.516 30.300 0.038 0.000 1.046 369 R HN 0.740 nan 8.270 nan 0.000 0.493 370 E N 1.937 122.177 120.200 0.066 0.000 2.019 370 E HA -0.272 4.078 4.350 -0.000 0.000 0.208 370 E C 1.473 178.160 176.600 0.146 0.000 1.030 370 E CA 2.441 58.906 56.400 0.108 0.000 0.856 370 E CB -0.289 29.454 29.700 0.072 0.000 0.781 370 E HN 0.692 nan 8.360 nan 0.000 0.471 371 D N 0.369 120.824 120.400 0.092 0.000 2.158 371 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 371 D C 2.077 178.430 176.300 0.088 0.000 0.995 371 D CA 1.385 55.432 54.000 0.079 0.000 0.846 371 D CB -0.859 39.974 40.800 0.055 0.000 0.941 371 D HN 0.130 nan 8.370 nan 0.000 0.456 372 V N 0.044 120.013 119.914 0.093 0.000 2.343 372 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 372 V C 2.290 178.482 176.094 0.163 0.000 1.051 372 V CA 1.635 63.994 62.300 0.098 0.000 1.036 372 V CB -0.856 31.011 31.823 0.073 0.000 0.654 372 V HN 0.094 nan 8.190 nan 0.000 0.451 373 F N 2.103 122.084 119.950 0.052 0.000 2.075 373 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 373 F C 2.374 178.246 175.800 0.120 0.000 1.113 373 F CA 1.875 59.932 58.000 0.095 0.000 1.218 373 F CB -0.673 38.346 39.000 0.031 0.000 0.984 373 F HN 0.172 nan 8.300 nan 0.000 0.472 374 N N 0.772 119.414 118.700 -0.097 0.000 2.036 374 N HA -0.204 4.536 4.740 -0.000 0.000 0.195 374 N C 2.100 177.502 175.510 -0.180 0.000 1.037 374 N CA 2.085 55.014 53.050 -0.203 0.000 0.855 374 N CB -1.031 37.431 38.487 -0.042 0.000 1.033 374 N HN 0.275 nan 8.380 nan 0.000 0.423 375 V N 1.529 121.418 119.914 -0.041 0.000 2.380 375 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 375 V C 2.034 178.117 176.094 -0.018 0.000 1.063 375 V CA 1.581 63.883 62.300 0.003 0.000 1.055 375 V CB -0.784 31.096 31.823 0.095 0.000 0.657 375 V HN 0.261 nan 8.190 nan 0.000 0.455 376 F N 0.149 120.001 119.950 -0.163 0.000 2.102 376 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 376 F C 2.124 177.765 175.800 -0.266 0.000 1.105 376 F CA 1.680 59.568 58.000 -0.187 0.000 1.239 376 F CB -0.116 38.776 39.000 -0.181 0.000 0.991 376 F HN 0.031 nan 8.300 nan 0.000 0.474 377 L N 0.441 121.203 121.223 -0.769 0.000 2.012 377 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 377 L C 2.459 179.026 176.870 -0.506 0.000 1.073 377 L CA 1.789 56.142 54.840 -0.812 0.000 0.748 377 L CB -0.957 40.703 42.059 -0.665 0.000 0.891 377 L HN 0.235 nan 8.230 nan 0.000 0.431 378 E N 0.217 120.224 120.200 -0.322 0.000 2.026 378 E HA -0.292 4.058 4.350 -0.000 0.000 0.206 378 E C 2.244 178.738 176.600 -0.178 0.000 1.028 378 E CA 1.745 58.029 56.400 -0.193 0.000 0.845 378 E CB -0.219 29.412 29.700 -0.115 0.000 0.772 378 E HN 0.415 nan 8.360 nan 0.000 0.462 379 R N 0.527 120.939 120.500 -0.147 0.000 2.139 379 R HA -0.143 4.197 4.340 -0.000 0.000 0.243 379 R C 2.524 178.729 176.300 -0.159 0.000 1.145 379 R CA 0.827 56.884 56.100 -0.073 0.000 0.976 379 R CB -0.390 29.917 30.300 0.011 0.000 0.866 379 R HN 0.265 nan 8.270 nan 0.000 0.449 380 L N 0.115 121.126 121.223 -0.353 0.000 2.056 380 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 380 L C 2.222 178.961 176.870 -0.218 0.000 1.078 380 L CA 1.478 56.057 54.840 -0.434 0.000 0.749 380 L CB -0.392 41.184 42.059 -0.804 0.000 0.901 380 L HN 0.256 nan 8.230 nan 0.000 0.433 381 A N -1.012 121.695 122.820 -0.188 0.000 2.119 381 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 381 A C 1.515 179.078 177.584 -0.036 0.000 1.152 381 A CA 0.692 52.679 52.037 -0.084 0.000 0.708 381 A CB -0.619 18.320 19.000 -0.101 0.000 0.805 381 A HN 0.540 nan 8.150 nan 0.000 0.460 382 N N 0.194 118.868 118.700 -0.042 0.000 2.416 382 N HA 0.227 4.967 4.740 -0.000 0.000 0.215 382 N C 0.055 175.591 175.510 0.044 0.000 1.208 382 N CA 0.114 53.171 53.050 0.012 0.000 0.834 382 N CB -0.190 38.319 38.487 0.037 0.000 1.072 382 N HN 0.745 nan 8.380 nan 0.000 0.472 383 M N 0.000 119.606 119.600 0.009 0.000 2.572 383 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 383 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 383 M CB 0.000 32.438 32.600 -0.270 0.000 1.302 383 M HN 0.000 nan 8.290 nan 0.000 0.411