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 3fkj_1_A DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQGXSV AHENARRIIS DILGKQNIER VWFVGCGGSL TGFWPGKYFL DATA SEQUENCE DCEASKLAVG YITSNEFVHA TPKALGKNSV VILASQQGNT AETVAAARVA DATA SEQUENCE REKGAATIGL VYQPDTPLCE YSDYIIEYQW ARYPETVDPA QQKAAYSLWL DATA SEQUENCE ALEILAQTEG YAQYDELVSA FGRFSDVVHG AQRQVQEDAQ RFAAEWKDEK DATA SEQUENCE VVYXXGSGPS FGAAHQESIC ILLEXQWINS ASIHSGEYFH GPFEITEPGT DATA SEQUENCE PFILLQSSGR TRPLDDRAIR FIERYQGKLQ LIDADKLGIQ DLSTDVGEYF DATA SEQUENCE CGLLHNCVLD VYNLALATAR NHPLTTRRYX WKVEY 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 -6 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.640 176.600 0.067 0.000 1.382 -6 E CA 0.000 56.438 56.400 0.063 0.000 0.976 -6 E CB 0.000 29.738 29.700 0.063 0.000 0.812 -5 N N 1.154 119.904 118.700 0.083 0.000 2.455 -5 N HA 0.472 5.212 4.740 -0.000 0.000 0.280 -5 N C -0.498 175.048 175.510 0.060 0.000 1.055 -5 N CA -0.729 52.339 53.050 0.029 0.000 0.961 -5 N CB 1.002 39.455 38.487 -0.056 0.000 1.121 -5 N HN 0.561 nan 8.380 nan 0.000 0.476 -4 L N 2.907 124.166 121.223 0.059 0.000 2.319 -4 L HA 0.255 4.595 4.340 -0.000 0.000 0.280 -4 L C -0.321 176.591 176.870 0.070 0.000 1.099 -4 L CA -0.166 54.735 54.840 0.101 0.000 0.828 -4 L CB -0.046 42.117 42.059 0.175 0.000 1.150 -4 L HN 0.378 nan 8.230 nan 0.000 0.442 -3 Y N 3.136 123.402 120.300 -0.056 0.000 2.342 -3 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 -3 Y C -0.488 175.305 175.900 -0.179 0.000 1.067 -3 Y CA -0.372 57.733 58.100 0.007 0.000 1.128 -3 Y CB 1.000 39.457 38.460 -0.004 0.000 1.200 -3 Y HN 0.272 nan 8.280 nan 0.000 0.464 -2 F N 1.920 121.953 119.950 0.139 0.000 2.496 -2 F HA 0.413 4.940 4.527 -0.000 0.000 0.341 -2 F C 0.059 175.915 175.800 0.092 0.000 1.134 -2 F CA -1.089 56.966 58.000 0.091 0.000 0.968 -2 F CB 1.290 40.316 39.000 0.045 0.000 1.205 -2 F HN 0.416 nan 8.300 nan 0.000 0.436 -1 Q N 1.015 120.933 119.800 0.196 0.000 2.317 -1 Q HA 0.651 4.991 4.340 -0.000 0.000 0.229 -1 Q C 0.484 176.561 176.000 0.128 0.000 0.984 -1 Q CA -0.515 55.379 55.803 0.150 0.000 0.911 -1 Q CB 1.518 30.324 28.738 0.114 0.000 1.217 -1 Q HN 0.845 nan 8.270 nan 0.000 0.501 3 V N 2.471 122.285 119.914 -0.167 0.000 2.287 3 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 3 V C 2.572 178.538 176.094 -0.214 0.000 1.053 3 V CA 2.774 65.000 62.300 -0.124 0.000 1.027 3 V CB -0.975 30.835 31.823 -0.023 0.000 0.646 3 V HN 0.970 nan 8.190 nan 0.000 0.447 4 A N -1.271 121.256 122.820 -0.487 0.000 1.873 4 A HA -0.268 4.052 4.320 -0.000 0.000 0.215 4 A C 2.142 179.072 177.584 -1.090 0.000 1.186 4 A CA 1.978 53.469 52.037 -0.909 0.000 0.616 4 A CB -0.963 17.017 19.000 -1.701 0.000 0.823 4 A HN 0.743 nan 8.150 nan 0.000 0.442 5 H N -0.923 117.152 119.070 -1.658 0.000 2.289 5 H HA -0.210 4.346 4.556 -0.000 0.000 0.296 5 H C 2.216 177.295 175.328 -0.414 0.000 1.091 5 H CA 1.808 57.159 56.048 -1.162 0.000 1.274 5 H CB 0.066 29.265 29.762 -0.938 0.000 1.364 5 H HN 0.631 nan 8.280 nan 0.000 0.490 6 E N -0.286 119.764 120.200 -0.250 0.000 2.072 6 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 6 E C 2.107 178.672 176.600 -0.059 0.000 0.985 6 E CA 0.918 57.222 56.400 -0.159 0.000 0.801 6 E CB 0.159 29.778 29.700 -0.135 0.000 0.750 6 E HN 0.456 nan 8.360 nan 0.000 0.452 7 N N 0.562 119.243 118.700 -0.033 0.000 2.043 7 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 7 N C 1.668 177.224 175.510 0.076 0.000 1.037 7 N CA 1.559 54.642 53.050 0.055 0.000 0.851 7 N CB -0.660 37.920 38.487 0.156 0.000 1.027 7 N HN 0.224 nan 8.380 nan 0.000 0.422 8 A N 1.001 123.880 122.820 0.099 0.000 1.892 8 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 8 A C 2.301 179.949 177.584 0.107 0.000 1.188 8 A CA 1.924 54.048 52.037 0.143 0.000 0.631 8 A CB -0.589 18.533 19.000 0.203 0.000 0.822 8 A HN 0.338 nan 8.150 nan 0.000 0.447 9 R N -0.555 120.010 120.500 0.109 0.000 2.075 9 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 9 R C 2.397 178.722 176.300 0.042 0.000 1.126 9 R CA 1.478 57.644 56.100 0.111 0.000 0.963 9 R CB -0.236 30.137 30.300 0.121 0.000 0.858 9 R HN 0.539 nan 8.270 nan 0.000 0.435 10 R N 0.046 120.557 120.500 0.019 0.000 2.081 10 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 10 R C 2.338 178.617 176.300 -0.034 0.000 1.131 10 R CA 1.760 57.865 56.100 0.008 0.000 0.960 10 R CB -0.415 29.900 30.300 0.024 0.000 0.856 10 R HN 0.281 nan 8.270 nan 0.000 0.436 11 I N 0.655 121.179 120.570 -0.076 0.000 2.179 11 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 11 I C 2.033 177.941 176.117 -0.349 0.000 1.088 11 I CA 1.058 62.176 61.300 -0.303 0.000 1.357 11 I CB -0.199 37.634 38.000 -0.277 0.000 1.051 11 I HN 0.111 nan 8.210 nan 0.000 0.409 12 I N 0.281 120.761 120.570 -0.150 0.000 2.353 12 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 12 I C 2.653 178.734 176.117 -0.060 0.000 1.119 12 I CA 1.286 62.528 61.300 -0.097 0.000 1.417 12 I CB -1.318 36.678 38.000 -0.007 0.000 1.078 12 I HN 0.164 nan 8.210 nan 0.000 0.421 13 S N 0.664 116.346 115.700 -0.031 0.000 2.356 13 S HA -0.240 4.230 4.470 -0.000 0.000 0.223 13 S C 1.753 176.351 174.600 -0.002 0.000 1.032 13 S CA 1.725 59.922 58.200 -0.006 0.000 1.005 13 S CB -0.447 62.759 63.200 0.009 0.000 0.867 13 S HN 0.446 nan 8.310 nan 0.000 0.449 14 D N 1.142 121.537 120.400 -0.010 0.000 2.104 14 D HA -0.085 4.555 4.640 -0.000 0.000 0.194 14 D C 1.766 178.110 176.300 0.074 0.000 0.994 14 D CA 1.136 55.170 54.000 0.057 0.000 0.830 14 D CB -0.224 40.665 40.800 0.149 0.000 0.959 14 D HN 0.351 nan 8.370 nan 0.000 0.452 15 I N -0.019 120.538 120.570 -0.022 0.000 2.179 15 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 15 I C 2.249 178.389 176.117 0.038 0.000 1.088 15 I CA 0.732 62.051 61.300 0.032 0.000 1.357 15 I CB -0.204 37.755 38.000 -0.068 0.000 1.051 15 I HN 0.121 nan 8.210 nan 0.000 0.409 16 L N 0.385 121.614 121.223 0.010 0.000 2.191 16 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 16 L C 2.494 179.381 176.870 0.027 0.000 1.103 16 L CA 1.223 56.073 54.840 0.017 0.000 0.769 16 L CB -0.878 41.186 42.059 0.008 0.000 0.908 16 L HN 0.338 nan 8.230 nan 0.000 0.438 17 G N -0.413 108.408 108.800 0.035 0.000 2.509 17 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 17 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 17 G C 1.605 176.531 174.900 0.044 0.000 1.124 17 G CA 0.414 45.537 45.100 0.038 0.000 0.776 17 G HN 0.360 nan 8.290 nan 0.000 0.547 18 K N -1.020 119.413 120.400 0.055 0.000 2.425 18 K HA 0.205 4.525 4.320 -0.000 0.000 0.201 18 K C 0.723 177.354 176.600 0.052 0.000 1.128 18 K CA 0.091 56.413 56.287 0.058 0.000 1.000 18 K CB 0.646 33.196 32.500 0.083 0.000 0.961 18 K HN 0.568 nan 8.250 nan 0.000 0.555 19 Q N -0.561 119.268 119.800 0.048 0.000 2.782 19 Q HA 0.312 4.652 4.340 -0.000 0.000 0.308 19 Q C -1.504 174.515 176.000 0.032 0.000 0.883 19 Q CA -1.165 54.663 55.803 0.042 0.000 0.755 19 Q CB 0.559 29.329 28.738 0.053 0.000 1.454 19 Q HN -0.219 nan 8.270 nan 0.000 0.452 20 N N 0.228 118.945 118.700 0.028 0.000 2.483 20 N HA 0.430 5.170 4.740 -0.000 0.000 0.269 20 N C -0.685 174.836 175.510 0.018 0.000 1.209 20 N CA -0.165 52.896 53.050 0.019 0.000 0.969 20 N CB 0.725 39.221 38.487 0.015 0.000 1.173 20 N HN 0.510 nan 8.380 nan 0.000 0.475 21 I N 1.370 121.942 120.570 0.004 0.000 2.361 21 I HA 0.161 4.331 4.170 -0.000 0.000 0.282 21 I C 0.876 176.979 176.117 -0.024 0.000 1.075 21 I CA -0.045 61.251 61.300 -0.008 0.000 1.205 21 I CB 0.548 38.536 38.000 -0.020 0.000 1.406 21 I HN 0.456 nan 8.210 nan 0.000 0.481 22 E N 4.561 124.750 120.200 -0.019 0.000 2.307 22 E HA 0.202 4.552 4.350 -0.000 0.000 0.195 22 E C 0.093 176.643 176.600 -0.084 0.000 0.975 22 E CA 0.412 56.790 56.400 -0.036 0.000 0.878 22 E CB 0.633 30.327 29.700 -0.010 0.000 0.845 22 E HN 0.493 nan 8.360 nan 0.000 0.488 23 R N 0.430 120.872 120.500 -0.097 0.000 2.651 23 R HA 0.492 4.832 4.340 -0.000 0.000 0.278 23 R C -1.374 174.779 176.300 -0.244 0.000 1.010 23 R CA -0.609 55.343 56.100 -0.247 0.000 0.896 23 R CB 2.626 32.746 30.300 -0.300 0.000 1.211 23 R HN -0.163 nan 8.270 nan 0.000 0.456 24 V N 1.781 121.444 119.914 -0.419 0.000 2.555 24 V HA 0.504 4.624 4.120 -0.000 0.000 0.302 24 V C -0.627 175.103 176.094 -0.607 0.000 1.038 24 V CA -0.761 61.290 62.300 -0.415 0.000 0.887 24 V CB 2.085 33.614 31.823 -0.491 0.000 0.991 24 V HN 0.601 nan 8.190 nan 0.000 0.434 25 W N 2.944 124.019 121.300 -0.376 0.000 2.587 25 W HA 0.559 5.219 4.660 -0.000 0.000 0.324 25 W C -1.155 174.976 176.519 -0.647 0.000 1.040 25 W CA -0.813 56.308 57.345 -0.373 0.000 1.222 25 W CB 1.920 31.218 29.460 -0.270 0.000 1.381 25 W HN 0.435 nan 8.180 nan 0.000 0.483 26 F N 2.453 122.346 119.950 -0.096 0.000 2.404 26 F HA 0.373 4.900 4.527 -0.000 0.000 0.358 26 F C 0.360 176.022 175.800 -0.231 0.000 1.120 26 F CA -0.550 57.209 58.000 -0.402 0.000 1.144 26 F CB 0.599 39.425 39.000 -0.290 0.000 1.133 26 F HN -0.239 nan 8.300 nan 0.000 0.495 27 V N 2.635 122.491 119.914 -0.096 0.000 2.577 27 V HA 0.969 5.089 4.120 -0.000 0.000 0.303 27 V C 0.044 176.249 176.094 0.185 0.000 1.042 27 V CA -0.632 61.631 62.300 -0.062 0.000 0.872 27 V CB 1.282 32.846 31.823 -0.430 0.000 0.998 27 V HN 0.987 nan 8.190 nan 0.000 0.423 28 G N 2.210 111.106 108.800 0.160 0.000 2.340 28 G HA2 0.495 4.455 3.960 -0.000 0.000 0.299 28 G HA3 0.495 4.455 3.960 -0.000 0.000 0.299 28 G C -1.684 173.281 174.900 0.108 0.000 1.291 28 G CA -0.360 44.847 45.100 0.180 0.000 0.841 28 G HN 0.720 nan 8.290 nan 0.000 0.500 29 C N 0.164 119.523 119.300 0.099 0.000 2.455 29 C HA 0.918 5.378 4.460 -0.000 0.000 0.320 29 C C 1.416 176.445 174.990 0.066 0.000 1.226 29 C CA 0.799 59.867 59.018 0.082 0.000 1.569 29 C CB 0.404 28.199 27.740 0.091 0.000 2.200 29 C HN 2.335 nan 8.230 nan 0.000 0.491 30 G N 2.985 111.824 108.800 0.064 0.000 2.629 30 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.313 30 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.313 30 G C 1.217 176.139 174.900 0.038 0.000 1.217 30 G CA 0.771 45.900 45.100 0.048 0.000 0.994 30 G HN 1.535 nan 8.290 nan 0.000 0.549 31 G N -0.698 108.111 108.800 0.015 0.000 2.462 31 G HA2 0.076 4.036 3.960 -0.000 0.000 0.220 31 G HA3 0.076 4.036 3.960 -0.000 0.000 0.220 31 G C 1.928 176.800 174.900 -0.045 0.000 1.121 31 G CA 1.973 47.070 45.100 -0.005 0.000 0.758 31 G HN 1.131 nan 8.290 nan 0.000 0.559 32 S N -0.460 115.218 115.700 -0.036 0.000 2.603 32 S HA 0.113 4.583 4.470 -0.000 0.000 0.220 32 S C 1.762 176.295 174.600 -0.111 0.000 0.967 32 S CA 0.104 58.241 58.200 -0.105 0.000 0.920 32 S CB 0.155 63.355 63.200 -0.001 0.000 0.773 32 S HN 0.264 nan 8.310 nan 0.000 0.529 33 L N 1.785 123.010 121.223 0.002 0.000 2.269 33 L HA 0.106 4.446 4.340 -0.000 0.000 0.200 33 L C 2.432 179.398 176.870 0.161 0.000 1.069 33 L CA 1.708 56.590 54.840 0.071 0.000 0.804 33 L CB -1.248 40.797 42.059 -0.023 0.000 0.987 33 L HN 0.332 nan 8.230 nan 0.000 0.468 34 T N -3.362 111.298 114.554 0.176 0.000 2.929 34 T HA -0.058 4.292 4.350 -0.000 0.000 0.271 34 T C 1.880 176.693 174.700 0.189 0.000 1.085 34 T CA 0.790 63.059 62.100 0.282 0.000 1.125 34 T CB -1.203 67.751 68.868 0.144 0.000 0.874 34 T HN 0.357 nan 8.240 nan 0.000 0.494 35 G N 0.073 108.862 108.800 -0.018 0.000 2.498 35 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.219 35 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.219 35 G C 0.845 175.660 174.900 -0.142 0.000 1.119 35 G CA 0.119 45.133 45.100 -0.143 0.000 0.766 35 G HN 0.539 nan 8.290 nan 0.000 0.552 36 F N -1.279 118.739 119.950 0.113 0.000 2.776 36 F HA 0.273 4.800 4.527 -0.000 0.000 0.300 36 F C 2.023 177.726 175.800 -0.163 0.000 1.116 36 F CA -1.516 56.421 58.000 -0.104 0.000 1.375 36 F CB -0.299 38.609 39.000 -0.154 0.000 1.109 36 F HN 0.241 nan 8.300 nan 0.000 0.585 37 W N 2.965 124.332 121.300 0.112 0.000 2.321 37 W HA -0.194 4.466 4.660 -0.000 0.000 0.306 37 W C -0.980 175.518 176.519 -0.036 0.000 1.217 37 W CA 1.972 59.310 57.345 -0.010 0.000 1.257 37 W CB -1.416 28.052 29.460 0.014 0.000 1.145 37 W HN 0.033 nan 8.180 nan 0.000 0.509 38 P HA -0.148 nan 4.420 nan 0.000 0.215 38 P C 1.756 178.981 177.300 -0.125 0.000 1.153 38 P CA 3.010 66.107 63.100 -0.005 0.000 0.853 38 P CB -0.762 30.911 31.700 -0.045 0.000 0.788 39 G N 0.058 108.745 108.800 -0.189 0.000 2.402 39 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 39 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 39 G C 1.617 176.394 174.900 -0.206 0.000 1.162 39 G CA 0.607 45.602 45.100 -0.175 0.000 0.777 39 G HN 0.228 nan 8.290 nan 0.000 0.539 40 K N -0.362 119.733 120.400 -0.509 0.000 2.009 40 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 40 K C 2.169 178.520 176.600 -0.415 0.000 1.049 40 K CA 1.569 57.602 56.287 -0.424 0.000 0.929 40 K CB -0.469 31.627 32.500 -0.675 0.000 0.714 40 K HN 0.339 nan 8.250 nan 0.000 0.440 41 Y N 0.634 120.526 120.300 -0.680 0.000 2.181 41 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 41 Y C 2.091 177.864 175.900 -0.212 0.000 1.146 41 Y CA 1.916 59.730 58.100 -0.477 0.000 1.164 41 Y CB -0.678 37.541 38.460 -0.402 0.000 0.982 41 Y HN 0.170 nan 8.280 nan 0.000 0.515 42 F N 0.136 119.824 119.950 -0.437 0.000 2.095 42 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 42 F C 1.887 177.340 175.800 -0.579 0.000 1.104 42 F CA 1.966 59.531 58.000 -0.726 0.000 1.232 42 F CB -0.542 38.010 39.000 -0.745 0.000 0.987 42 F HN 0.051 nan 8.300 nan 0.000 0.475 43 L N -0.285 120.744 121.223 -0.323 0.000 2.072 43 L HA -0.181 4.159 4.340 -0.000 0.000 0.205 43 L C 2.145 178.799 176.870 -0.361 0.000 1.079 43 L CA 1.240 55.885 54.840 -0.325 0.000 0.752 43 L CB -0.874 41.129 42.059 -0.093 0.000 0.906 43 L HN 0.036 nan 8.230 nan 0.000 0.436 44 D N -0.355 119.843 120.400 -0.337 0.000 2.149 44 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 44 D C 2.242 178.337 176.300 -0.341 0.000 0.990 44 D CA 1.275 55.093 54.000 -0.304 0.000 0.839 44 D CB -0.257 40.371 40.800 -0.286 0.000 0.948 44 D HN 0.368 nan 8.370 nan 0.000 0.460 45 C N 0.520 119.533 119.300 -0.478 0.000 2.486 45 C HA 0.024 4.484 4.460 -0.000 0.000 0.279 45 C C 2.356 177.122 174.990 -0.373 0.000 1.302 45 C CA 0.358 59.128 59.018 -0.413 0.000 1.720 45 C CB -0.191 27.287 27.740 -0.436 0.000 2.030 45 C HN 0.311 nan 8.230 nan 0.000 0.490 46 E N 0.530 120.394 120.200 -0.561 0.000 2.330 46 E HA 0.227 4.577 4.350 -0.000 0.000 0.200 46 E C 0.869 177.237 176.600 -0.386 0.000 0.922 46 E CA 0.228 56.293 56.400 -0.558 0.000 0.935 46 E CB -0.251 28.775 29.700 -1.123 0.000 0.917 46 E HN 0.483 nan 8.360 nan 0.000 0.491 47 A N 1.284 123.884 122.820 -0.366 0.000 2.354 47 A HA 0.275 4.595 4.320 -0.000 0.000 0.281 47 A C 0.998 178.482 177.584 -0.166 0.000 1.174 47 A CA -0.082 51.820 52.037 -0.226 0.000 0.828 47 A CB 0.484 19.364 19.000 -0.199 0.000 1.099 47 A HN -0.003 nan 8.150 nan 0.000 0.516 48 S N 1.557 117.186 115.700 -0.119 0.000 2.486 48 S HA 0.004 4.474 4.470 -0.000 0.000 0.220 48 S C 1.580 176.132 174.600 -0.079 0.000 1.011 48 S CA 0.795 58.940 58.200 -0.092 0.000 0.921 48 S CB 0.073 63.233 63.200 -0.068 0.000 0.785 48 S HN 0.787 nan 8.310 nan 0.000 0.517 49 K N 0.126 120.480 120.400 -0.077 0.000 2.335 49 K HA 0.256 4.576 4.320 -0.000 0.000 0.195 49 K C -0.087 176.464 176.600 -0.082 0.000 1.058 49 K CA -0.084 56.163 56.287 -0.066 0.000 0.988 49 K CB 0.124 32.594 32.500 -0.051 0.000 0.880 49 K HN 0.116 nan 8.250 nan 0.000 0.513 50 L N 1.544 122.706 121.223 -0.101 0.000 2.380 50 L HA 0.166 4.506 4.340 -0.000 0.000 0.273 50 L C -0.493 176.287 176.870 -0.151 0.000 1.138 50 L CA 0.023 54.788 54.840 -0.125 0.000 0.832 50 L CB 0.902 42.881 42.059 -0.133 0.000 1.124 50 L HN 0.039 nan 8.230 nan 0.000 0.454 51 A N 5.042 127.750 122.820 -0.187 0.000 2.274 51 A HA 0.658 4.978 4.320 -0.000 0.000 0.309 51 A C -0.938 176.434 177.584 -0.354 0.000 1.226 51 A CA -0.498 51.398 52.037 -0.234 0.000 0.853 51 A CB 0.631 19.495 19.000 -0.227 0.000 1.146 51 A HN 0.456 nan 8.150 nan 0.000 0.518 52 V N 2.790 122.519 119.914 -0.308 0.000 2.409 52 V HA 0.669 4.789 4.120 -0.000 0.000 0.291 52 V C 0.773 176.693 176.094 -0.290 0.000 1.020 52 V CA -0.099 62.015 62.300 -0.310 0.000 0.848 52 V CB 1.516 33.252 31.823 -0.144 0.000 0.990 52 V HN 1.118 nan 8.190 nan 0.000 0.430 53 G N 2.741 111.262 108.800 -0.464 0.000 2.441 53 G HA2 0.637 4.597 3.960 -0.000 0.000 0.334 53 G HA3 0.637 4.597 3.960 -0.000 0.000 0.334 53 G C -1.792 173.249 174.900 0.234 0.000 1.161 53 G CA -0.590 44.376 45.100 -0.223 0.000 0.935 53 G HN 0.691 nan 8.290 nan 0.000 0.488 54 Y N 1.047 121.495 120.300 0.246 0.000 2.278 54 Y HA 0.560 5.110 4.550 -0.000 0.000 0.328 54 Y C -1.623 174.462 175.900 0.309 0.000 1.166 54 Y CA -0.969 57.317 58.100 0.311 0.000 1.211 54 Y CB 1.105 39.730 38.460 0.275 0.000 1.167 54 Y HN 0.604 nan 8.280 nan 0.000 0.434 55 I N 4.241 124.868 120.570 0.096 0.000 2.752 55 I HA 0.415 4.585 4.170 -0.000 0.000 0.295 55 I C -0.782 175.361 176.117 0.043 0.000 1.219 55 I CA -0.182 61.198 61.300 0.133 0.000 1.030 55 I CB 2.436 40.609 38.000 0.289 0.000 1.259 55 I HN 0.556 nan 8.210 nan 0.000 0.423 56 T N 3.906 118.507 114.554 0.078 0.000 2.916 56 T HA 0.168 4.518 4.350 -0.000 0.000 0.303 56 T C 1.213 175.988 174.700 0.125 0.000 1.025 56 T CA 0.623 62.773 62.100 0.083 0.000 1.142 56 T CB 0.579 69.501 68.868 0.091 0.000 0.947 56 T HN 0.744 nan 8.240 nan 0.000 0.544 57 S N 4.231 120.000 115.700 0.116 0.000 2.365 57 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 57 S C 2.018 176.744 174.600 0.209 0.000 1.039 57 S CA 1.367 59.655 58.200 0.146 0.000 1.033 57 S CB -0.409 62.865 63.200 0.123 0.000 0.887 57 S HN 0.783 nan 8.310 nan 0.000 0.447 58 N N 0.981 119.787 118.700 0.178 0.000 2.331 58 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 58 N C 1.625 177.280 175.510 0.242 0.000 1.019 58 N CA 0.881 54.062 53.050 0.218 0.000 0.881 58 N CB -0.166 38.401 38.487 0.133 0.000 0.972 58 N HN 0.574 nan 8.380 nan 0.000 0.435 59 E N -1.057 119.248 120.200 0.174 0.000 2.072 59 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 59 E C 1.645 178.357 176.600 0.187 0.000 0.985 59 E CA 0.657 57.153 56.400 0.160 0.000 0.801 59 E CB -0.251 29.530 29.700 0.135 0.000 0.750 59 E HN 0.337 nan 8.360 nan 0.000 0.452 60 F N 0.458 120.434 119.950 0.043 0.000 2.126 60 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 60 F C 1.932 177.700 175.800 -0.054 0.000 1.096 60 F CA 1.305 59.285 58.000 -0.034 0.000 1.255 60 F CB -0.301 38.662 39.000 -0.060 0.000 0.997 60 F HN -0.080 nan 8.300 nan 0.000 0.479 61 V N -0.334 119.633 119.914 0.088 0.000 2.295 61 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 61 V C 2.155 178.145 176.094 -0.173 0.000 1.049 61 V CA 2.528 64.783 62.300 -0.075 0.000 1.024 61 V CB -0.837 30.992 31.823 0.010 0.000 0.648 61 V HN 0.372 nan 8.190 nan 0.000 0.447 62 H N -0.510 118.522 119.070 -0.064 0.000 2.431 62 H HA 0.419 4.975 4.556 -0.000 0.000 0.295 62 H C 1.174 176.456 175.328 -0.076 0.000 1.038 62 H CA 0.955 56.969 56.048 -0.058 0.000 1.360 62 H CB 0.035 29.786 29.762 -0.019 0.000 1.433 62 H HN 0.436 nan 8.280 nan 0.000 0.536 63 A N 0.899 123.738 122.820 0.031 0.000 3.064 63 A HA 0.303 4.623 4.320 -0.000 0.000 0.339 63 A C -0.252 177.260 177.584 -0.119 0.000 1.078 63 A CA -0.612 51.412 52.037 -0.023 0.000 0.869 63 A CB -0.369 18.648 19.000 0.028 0.000 1.067 63 A HN 0.122 nan 8.150 nan 0.000 0.480 64 T N 4.190 118.602 114.554 -0.237 0.000 2.834 64 T HA 0.351 4.701 4.350 -0.000 0.000 0.298 64 T C -2.157 172.369 174.700 -0.289 0.000 0.966 64 T CA -0.334 61.504 62.100 -0.437 0.000 1.141 64 T CB 0.249 68.809 68.868 -0.513 0.000 0.905 64 T HN 0.480 nan 8.240 nan 0.000 0.535 65 P HA 0.153 nan 4.420 nan 0.000 0.264 65 P C 0.543 177.779 177.300 -0.107 0.000 1.193 65 P CA -0.225 62.817 63.100 -0.098 0.000 0.763 65 P CB 0.796 32.523 31.700 0.045 0.000 0.810 66 K N 2.050 122.434 120.400 -0.027 0.000 2.362 66 K HA -0.071 4.249 4.320 -0.000 0.000 0.200 66 K C 1.781 178.400 176.600 0.031 0.000 1.046 66 K CA 1.242 57.518 56.287 -0.019 0.000 0.952 66 K CB -0.225 32.275 32.500 -0.001 0.000 0.753 66 K HN 0.487 nan 8.250 nan 0.000 0.466 67 A N 1.152 124.042 122.820 0.117 0.000 2.119 67 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 67 A C 0.865 178.621 177.584 0.286 0.000 1.153 67 A CA 0.211 52.384 52.037 0.227 0.000 0.692 67 A CB -0.194 19.011 19.000 0.342 0.000 0.799 67 A HN 0.212 nan 8.150 nan 0.000 0.458 68 L N 0.108 121.372 121.223 0.067 0.000 2.462 68 L HA 0.527 4.867 4.340 -0.000 0.000 0.272 68 L C 0.523 177.396 176.870 0.005 0.000 1.166 68 L CA 1.102 55.891 54.840 -0.084 0.000 0.880 68 L CB 0.470 42.239 42.059 -0.482 0.000 1.142 68 L HN 0.316 nan 8.230 nan 0.000 0.473 69 G N 3.563 112.412 108.800 0.082 0.000 2.450 69 G HA2 0.105 4.065 3.960 -0.000 0.000 0.273 69 G HA3 0.105 4.065 3.960 -0.000 0.000 0.273 69 G C 0.028 174.973 174.900 0.075 0.000 1.221 69 G CA -0.229 44.903 45.100 0.054 0.000 0.900 69 G HN 0.460 nan 8.290 nan 0.000 0.483 70 K N -0.165 120.270 120.400 0.057 0.000 2.074 70 K HA -0.074 4.246 4.320 -0.000 0.000 0.209 70 K C 1.051 177.691 176.600 0.066 0.000 1.048 70 K CA 1.624 57.943 56.287 0.054 0.000 0.926 70 K CB -0.029 32.496 32.500 0.041 0.000 0.713 70 K HN 0.279 nan 8.250 nan 0.000 0.444 71 N N 0.422 119.165 118.700 0.072 0.000 2.320 71 N HA 0.066 4.806 4.740 -0.000 0.000 0.237 71 N C -0.867 174.695 175.510 0.088 0.000 1.129 71 N CA 0.124 53.214 53.050 0.067 0.000 0.854 71 N CB 1.070 39.585 38.487 0.047 0.000 1.083 71 N HN -0.049 nan 8.380 nan 0.000 0.504 72 S N 0.002 115.785 115.700 0.138 0.000 2.608 72 S HA 0.549 5.019 4.470 -0.000 0.000 0.291 72 S C 0.156 174.850 174.600 0.156 0.000 1.146 72 S CA -0.591 57.736 58.200 0.211 0.000 1.043 72 S CB 2.557 66.010 63.200 0.422 0.000 1.037 72 S HN -0.157 nan 8.310 nan 0.000 0.520 73 V N 2.561 122.552 119.914 0.128 0.000 2.487 73 V HA 0.480 4.600 4.120 -0.000 0.000 0.298 73 V C -0.711 175.423 176.094 0.067 0.000 1.028 73 V CA -0.636 61.705 62.300 0.068 0.000 0.860 73 V CB 1.755 33.569 31.823 -0.016 0.000 0.991 73 V HN 0.677 nan 8.190 nan 0.000 0.427 74 V N 6.357 126.304 119.914 0.055 0.000 2.409 74 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 74 V C -0.287 175.760 176.094 -0.078 0.000 1.020 74 V CA -0.380 61.911 62.300 -0.015 0.000 0.848 74 V CB 1.680 33.497 31.823 -0.011 0.000 0.990 74 V HN 0.689 nan 8.190 nan 0.000 0.430 75 I N 6.446 126.886 120.570 -0.217 0.000 2.355 75 I HA 0.500 4.670 4.170 -0.000 0.000 0.288 75 I C -0.836 175.196 176.117 -0.141 0.000 0.999 75 I CA -0.380 60.818 61.300 -0.171 0.000 1.163 75 I CB 1.456 39.289 38.000 -0.279 0.000 1.316 75 I HN 0.381 nan 8.210 nan 0.000 0.454 76 L N 6.059 127.363 121.223 0.135 0.000 2.342 76 L HA 0.908 5.248 4.340 -0.000 0.000 0.271 76 L C -0.083 177.080 176.870 0.488 0.000 1.008 76 L CA -0.415 54.596 54.840 0.286 0.000 0.818 76 L CB 1.896 44.048 42.059 0.155 0.000 1.296 76 L HN 0.653 nan 8.230 nan 0.000 0.427 77 A N 1.130 124.243 122.820 0.487 0.000 2.414 77 A HA 0.888 5.208 4.320 -0.000 0.000 0.306 77 A C -0.830 176.884 177.584 0.215 0.000 1.054 77 A CA -0.535 51.685 52.037 0.305 0.000 0.724 77 A CB 1.961 20.981 19.000 0.033 0.000 1.267 77 A HN 0.508 nan 8.150 nan 0.000 0.418 78 S N 0.509 116.346 115.700 0.228 0.000 2.626 78 S HA 0.341 4.810 4.470 -0.000 0.000 0.275 78 S C 0.398 175.125 174.600 0.211 0.000 1.175 78 S CA -0.308 58.002 58.200 0.183 0.000 0.982 78 S CB 1.625 64.917 63.200 0.153 0.000 1.093 78 S HN 0.871 nan 8.310 nan 0.000 0.472 79 Q N 3.475 123.390 119.800 0.190 0.000 1.956 79 Q HA -0.123 4.217 4.340 -0.000 0.000 0.208 79 Q C 2.131 178.186 176.000 0.091 0.000 0.998 79 Q CA 3.186 59.082 55.803 0.155 0.000 0.855 79 Q CB -0.563 28.183 28.738 0.014 0.000 0.928 79 Q HN 0.931 nan 8.270 nan 0.000 0.418 80 Q N -0.607 119.236 119.800 0.071 0.000 2.365 80 Q HA 0.350 4.690 4.340 -0.000 0.000 0.203 80 Q C 1.347 177.373 176.000 0.043 0.000 0.929 80 Q CA 0.996 56.825 55.803 0.043 0.000 0.948 80 Q CB -0.525 28.234 28.738 0.034 0.000 1.043 80 Q HN 0.885 nan 8.270 nan 0.000 0.505 81 G N 0.974 109.815 108.800 0.068 0.000 2.155 81 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 81 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 81 G C 0.529 175.475 174.900 0.076 0.000 0.983 81 G CA 1.082 46.222 45.100 0.067 0.000 0.676 81 G HN 1.155 nan 8.290 nan 0.000 0.528 82 N N -1.355 117.396 118.700 0.085 0.000 2.143 82 N HA 0.136 4.876 4.740 -0.000 0.000 0.222 82 N C 0.400 175.966 175.510 0.093 0.000 1.264 82 N CA 0.613 53.713 53.050 0.083 0.000 0.897 82 N CB -0.257 38.270 38.487 0.066 0.000 1.092 82 N HN 0.119 nan 8.380 nan 0.000 0.516 83 T N 1.199 115.818 114.554 0.109 0.000 2.642 83 T HA 0.159 4.509 4.350 -0.000 0.000 0.258 83 T C 1.537 176.294 174.700 0.096 0.000 1.022 83 T CA 0.535 62.699 62.100 0.108 0.000 1.266 83 T CB 0.378 69.318 68.868 0.120 0.000 0.987 83 T HN 0.457 nan 8.240 nan 0.000 0.518 84 A N 4.287 127.154 122.820 0.078 0.000 1.927 84 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 84 A C 2.372 180.004 177.584 0.080 0.000 1.185 84 A CA 1.748 53.828 52.037 0.071 0.000 0.639 84 A CB -0.269 18.761 19.000 0.049 0.000 0.820 84 A HN 0.895 nan 8.150 nan 0.000 0.451 85 E N -0.864 119.391 120.200 0.091 0.000 2.208 85 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 85 E C 1.630 178.295 176.600 0.108 0.000 0.988 85 E CA 1.566 58.030 56.400 0.106 0.000 0.828 85 E CB -1.028 28.748 29.700 0.126 0.000 0.763 85 E HN 0.484 nan 8.360 nan 0.000 0.478 86 T N 1.343 115.962 114.554 0.109 0.000 2.904 86 T HA -0.010 4.340 4.350 -0.000 0.000 0.267 86 T C 2.116 176.882 174.700 0.109 0.000 1.059 86 T CA 0.974 63.142 62.100 0.113 0.000 1.137 86 T CB -0.052 68.892 68.868 0.127 0.000 0.879 86 T HN 0.005 nan 8.240 nan 0.000 0.467 87 V N 1.767 121.748 119.914 0.111 0.000 2.358 87 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 87 V C 2.893 179.002 176.094 0.026 0.000 1.047 87 V CA 1.678 64.057 62.300 0.133 0.000 1.035 87 V CB -1.099 30.825 31.823 0.168 0.000 0.658 87 V HN 0.511 nan 8.190 nan 0.000 0.452 88 A N -0.071 122.748 122.820 -0.002 0.000 1.930 88 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 88 A C 2.425 179.974 177.584 -0.059 0.000 1.175 88 A CA 1.900 53.886 52.037 -0.084 0.000 0.627 88 A CB -0.707 18.269 19.000 -0.039 0.000 0.815 88 A HN 0.555 nan 8.150 nan 0.000 0.443 89 A N 0.080 122.936 122.820 0.060 0.000 1.883 89 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 89 A C 2.519 180.187 177.584 0.141 0.000 1.186 89 A CA 2.268 54.423 52.037 0.197 0.000 0.624 89 A CB -1.084 18.036 19.000 0.200 0.000 0.822 89 A HN 1.094 nan 8.150 nan 0.000 0.444 90 A N -0.516 122.337 122.820 0.056 0.000 1.933 90 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 90 A C 2.260 179.809 177.584 -0.058 0.000 1.175 90 A CA 1.769 53.842 52.037 0.059 0.000 0.628 90 A CB -0.497 18.590 19.000 0.145 0.000 0.814 90 A HN 0.585 nan 8.150 nan 0.000 0.444 91 R N -0.354 119.925 120.500 -0.368 0.000 2.062 91 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 91 R C 1.943 178.071 176.300 -0.288 0.000 1.136 91 R CA 1.843 57.524 56.100 -0.698 0.000 0.948 91 R CB -0.465 29.195 30.300 -1.067 0.000 0.845 91 R HN 0.277 nan 8.270 nan 0.000 0.430 92 V N 1.390 121.187 119.914 -0.196 0.000 2.343 92 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 92 V C 2.557 178.591 176.094 -0.100 0.000 1.051 92 V CA 1.942 64.147 62.300 -0.158 0.000 1.036 92 V CB -0.807 30.894 31.823 -0.202 0.000 0.654 92 V HN 0.573 nan 8.190 nan 0.000 0.451 93 A N 0.123 122.954 122.820 0.018 0.000 1.865 93 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 93 A C 2.413 180.013 177.584 0.027 0.000 1.191 93 A CA 2.278 54.356 52.037 0.070 0.000 0.623 93 A CB -0.619 18.477 19.000 0.160 0.000 0.826 93 A HN 0.503 nan 8.150 nan 0.000 0.444 94 R N -0.089 120.429 120.500 0.030 0.000 2.081 94 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 94 R C 1.950 178.258 176.300 0.012 0.000 1.131 94 R CA 1.790 57.916 56.100 0.043 0.000 0.960 94 R CB -0.315 30.042 30.300 0.095 0.000 0.856 94 R HN 0.682 nan 8.270 nan 0.000 0.436 95 E N -0.126 120.058 120.200 -0.027 0.000 2.204 95 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 95 E C 1.599 178.174 176.600 -0.042 0.000 0.990 95 E CA 0.976 57.353 56.400 -0.039 0.000 0.821 95 E CB 0.133 29.789 29.700 -0.074 0.000 0.750 95 E HN 0.077 nan 8.360 nan 0.000 0.477 96 K N -0.924 119.445 120.400 -0.051 0.000 2.400 96 K HA 0.059 4.379 4.320 -0.000 0.000 0.194 96 K C 0.976 177.567 176.600 -0.015 0.000 1.033 96 K CA 0.712 56.967 56.287 -0.053 0.000 1.021 96 K CB 0.626 33.067 32.500 -0.097 0.000 0.808 96 K HN 0.231 nan 8.250 nan 0.000 0.505 97 G N -0.927 107.876 108.800 0.006 0.000 2.176 97 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.232 97 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.232 97 G C 0.192 175.122 174.900 0.049 0.000 0.986 97 G CA -0.007 45.108 45.100 0.026 0.000 0.643 97 G HN 0.482 nan 8.290 nan 0.000 0.522 98 A N 0.231 123.086 122.820 0.057 0.000 2.407 98 A HA 0.830 5.150 4.320 -0.000 0.000 0.248 98 A C 1.004 178.648 177.584 0.101 0.000 1.082 98 A CA 0.929 53.020 52.037 0.091 0.000 0.785 98 A CB 0.508 19.571 19.000 0.106 0.000 1.020 98 A HN 2.085 nan 8.150 nan 0.000 0.489 99 A N 1.833 124.726 122.820 0.123 0.000 2.440 99 A HA 0.548 4.868 4.320 -0.000 0.000 0.251 99 A C 0.716 178.395 177.584 0.158 0.000 1.089 99 A CA 0.494 52.630 52.037 0.165 0.000 0.779 99 A CB -0.339 18.790 19.000 0.214 0.000 1.022 99 A HN 1.499 nan 8.150 nan 0.000 0.492 100 T N 0.322 114.984 114.554 0.181 0.000 2.807 100 T HA 0.684 5.034 4.350 -0.000 0.000 0.279 100 T C -0.444 174.393 174.700 0.228 0.000 0.993 100 T CA -0.373 61.822 62.100 0.159 0.000 0.970 100 T CB 0.679 69.627 68.868 0.134 0.000 0.950 100 T HN 0.389 nan 8.240 nan 0.000 0.441 101 I N 2.511 123.189 120.570 0.180 0.000 2.389 101 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 101 I C 0.657 176.883 176.117 0.182 0.000 0.999 101 I CA -0.945 60.478 61.300 0.205 0.000 1.129 101 I CB 1.769 39.858 38.000 0.147 0.000 1.288 101 I HN 0.935 nan 8.210 nan 0.000 0.444 102 G N 6.931 115.840 108.800 0.182 0.000 2.370 102 G HA2 0.625 4.585 3.960 -0.000 0.000 0.317 102 G HA3 0.625 4.585 3.960 -0.000 0.000 0.317 102 G C -0.957 174.051 174.900 0.180 0.000 1.162 102 G CA -0.406 44.802 45.100 0.180 0.000 0.922 102 G HN 0.282 nan 8.290 nan 0.000 0.454 103 L N 2.894 124.270 121.223 0.254 0.000 2.264 103 L HA 0.570 4.910 4.340 -0.000 0.000 0.289 103 L C 0.445 177.509 176.870 0.323 0.000 1.044 103 L CA -0.653 54.367 54.840 0.300 0.000 0.807 103 L CB 1.416 43.706 42.059 0.385 0.000 1.192 103 L HN 0.463 nan 8.230 nan 0.000 0.425 104 V N 0.523 120.495 119.914 0.096 0.000 2.962 104 V HA 0.465 4.585 4.120 -0.000 0.000 0.313 104 V C -0.042 175.675 176.094 -0.627 0.000 1.099 104 V CA -0.627 61.612 62.300 -0.101 0.000 0.971 104 V CB 1.787 33.573 31.823 -0.061 0.000 1.028 104 V HN 0.641 nan 8.190 nan 0.000 0.430 105 Y N 1.446 121.307 120.300 -0.731 0.000 2.343 105 Y HA 0.373 4.923 4.550 -0.000 0.000 0.294 105 Y C 1.298 177.018 175.900 -0.300 0.000 1.122 105 Y CA 0.899 58.586 58.100 -0.688 0.000 1.173 105 Y CB 0.496 38.669 38.460 -0.478 0.000 1.077 105 Y HN 0.644 nan 8.280 nan 0.000 0.542 106 Q N 3.651 123.263 119.800 -0.314 0.000 2.331 106 Q HA 0.287 4.627 4.340 -0.000 0.000 0.257 106 Q C -2.446 173.441 176.000 -0.188 0.000 0.957 106 Q CA -2.281 53.347 55.803 -0.290 0.000 0.923 106 Q CB 1.225 29.874 28.738 -0.149 0.000 1.212 106 Q HN 0.235 nan 8.270 nan 0.000 0.443 107 P HA 0.079 nan 4.420 nan 0.000 0.274 107 P C -0.616 176.632 177.300 -0.086 0.000 1.256 107 P CA -0.079 62.950 63.100 -0.119 0.000 0.795 107 P CB 0.582 32.213 31.700 -0.115 0.000 1.038 108 D N -2.725 117.636 120.400 -0.065 0.000 2.983 108 D HA -0.145 4.495 4.640 -0.000 0.000 0.225 108 D C 0.020 176.293 176.300 -0.045 0.000 1.174 108 D CA 1.738 55.705 54.000 -0.054 0.000 0.831 108 D CB -2.097 38.671 40.800 -0.053 0.000 1.104 108 D HN 0.561 nan 8.370 nan 0.000 0.421 109 T N -4.433 110.098 114.554 -0.039 0.000 2.918 109 T HA 0.516 4.866 4.350 -0.000 0.000 0.283 109 T C -1.676 173.022 174.700 -0.002 0.000 1.001 109 T CA -1.792 60.297 62.100 -0.018 0.000 1.041 109 T CB 1.952 70.812 68.868 -0.015 0.000 1.028 109 T HN -0.336 nan 8.240 nan 0.000 0.511 110 P HA -0.092 nan 4.420 nan 0.000 0.217 110 P C 1.598 178.937 177.300 0.065 0.000 1.148 110 P CA 0.304 63.423 63.100 0.031 0.000 0.828 110 P CB -0.061 31.676 31.700 0.062 0.000 0.783 111 L N -0.346 120.929 121.223 0.086 0.000 2.079 111 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 111 L C 2.017 178.942 176.870 0.092 0.000 1.081 111 L CA 1.812 56.727 54.840 0.125 0.000 0.752 111 L CB -1.371 40.761 42.059 0.122 0.000 0.896 111 L HN 0.007 nan 8.230 nan 0.000 0.433 112 C N -0.369 118.950 119.300 0.031 0.000 2.403 112 C HA -0.215 4.245 4.460 -0.000 0.000 0.277 112 C C 2.646 177.596 174.990 -0.066 0.000 1.248 112 C CA 1.080 60.094 59.018 -0.008 0.000 1.762 112 C CB -1.190 26.531 27.740 -0.031 0.000 2.014 112 C HN 0.670 nan 8.230 nan 0.000 0.486 113 E N -0.333 119.778 120.200 -0.149 0.000 2.097 113 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 113 E C 0.771 177.113 176.600 -0.430 0.000 1.000 113 E CA 1.561 57.743 56.400 -0.363 0.000 0.804 113 E CB -0.083 29.264 29.700 -0.589 0.000 0.740 113 E HN 0.831 nan 8.360 nan 0.000 0.454 114 Y N -0.218 120.087 120.300 0.008 0.000 2.607 114 Y HA 0.302 4.852 4.550 -0.000 0.000 0.266 114 Y C -0.163 175.749 175.900 0.019 0.000 1.178 114 Y CA -0.293 57.815 58.100 0.012 0.000 1.226 114 Y CB 0.884 39.359 38.460 0.025 0.000 1.144 114 Y HN -0.188 nan 8.280 nan 0.000 0.528 115 S N 0.982 116.742 115.700 0.101 0.000 2.422 115 S HA 0.107 4.577 4.470 -0.000 0.000 0.308 115 S C 0.365 174.968 174.600 0.004 0.000 1.097 115 S CA -0.702 57.549 58.200 0.085 0.000 1.099 115 S CB 0.900 64.152 63.200 0.086 0.000 0.976 115 S HN 0.288 nan 8.310 nan 0.000 0.471 116 D N 1.510 121.897 120.400 -0.021 0.000 2.144 116 D HA -0.036 4.604 4.640 -0.000 0.000 0.200 116 D C -0.259 175.738 176.300 -0.505 0.000 0.978 116 D CA 1.640 55.474 54.000 -0.277 0.000 0.833 116 D CB 0.120 40.727 40.800 -0.322 0.000 0.961 116 D HN 0.556 nan 8.370 nan 0.000 0.470 117 Y N -0.767 119.558 120.300 0.041 0.000 2.477 117 Y HA 0.515 5.065 4.550 -0.000 0.000 0.347 117 Y C -0.105 175.817 175.900 0.036 0.000 0.981 117 Y CA -0.895 57.227 58.100 0.036 0.000 1.033 117 Y CB 1.886 40.372 38.460 0.044 0.000 1.245 117 Y HN -0.335 nan 8.280 nan 0.000 0.455 118 I N 4.236 124.900 120.570 0.157 0.000 2.436 118 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 118 I C -0.992 175.155 176.117 0.051 0.000 1.010 118 I CA -0.561 60.790 61.300 0.084 0.000 1.098 118 I CB 1.722 39.741 38.000 0.031 0.000 1.266 118 I HN 0.453 nan 8.210 nan 0.000 0.434 119 I N 5.555 126.132 120.570 0.010 0.000 2.389 119 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 119 I C -0.211 175.840 176.117 -0.109 0.000 0.999 119 I CA -0.325 60.914 61.300 -0.102 0.000 1.129 119 I CB 1.470 39.300 38.000 -0.283 0.000 1.288 119 I HN 0.518 nan 8.210 nan 0.000 0.444 120 E N 6.701 126.836 120.200 -0.109 0.000 1.963 120 E HA 0.182 4.532 4.350 -0.000 0.000 0.274 120 E C -1.105 175.460 176.600 -0.058 0.000 1.061 120 E CA -0.520 55.800 56.400 -0.134 0.000 0.847 120 E CB 0.501 30.137 29.700 -0.107 0.000 1.083 120 E HN 0.421 nan 8.360 nan 0.000 0.402 121 Y N 0.585 120.903 120.300 0.029 0.000 2.299 121 Y HA 0.240 4.790 4.550 -0.000 0.000 0.335 121 Y C 0.331 176.434 175.900 0.338 0.000 1.287 121 Y CA -0.958 57.243 58.100 0.169 0.000 1.424 121 Y CB 0.476 39.051 38.460 0.190 0.000 1.326 121 Y HN 0.257 nan 8.280 nan 0.000 0.567 122 Q N 0.937 121.118 119.800 0.635 0.000 2.214 122 Q HA 0.333 4.673 4.340 -0.000 0.000 0.251 122 Q C -1.726 174.674 176.000 0.667 0.000 0.936 122 Q CA -0.562 55.581 55.803 0.566 0.000 0.894 122 Q CB 2.387 31.360 28.738 0.393 0.000 1.252 122 Q HN 0.935 nan 8.270 nan 0.000 0.448 123 W N 0.631 122.113 121.300 0.304 0.000 3.573 123 W HA 0.589 5.249 4.660 -0.000 0.000 0.306 123 W C -2.058 174.473 176.519 0.021 0.000 1.227 123 W CA -0.276 57.117 57.345 0.080 0.000 1.212 123 W CB 1.259 30.584 29.460 -0.226 0.000 1.331 123 W HN 0.699 nan 8.180 nan 0.000 0.524 124 A N 4.684 126.952 122.820 -0.919 0.000 2.556 124 A HA 0.765 5.085 4.320 -0.000 0.000 0.294 124 A C -1.522 175.187 177.584 -1.458 0.000 1.091 124 A CA -1.179 50.159 52.037 -1.165 0.000 0.704 124 A CB 1.893 20.627 19.000 -0.443 0.000 1.300 124 A HN 0.699 nan 8.150 nan 0.000 0.406 125 R N 1.261 121.082 120.500 -1.132 0.000 2.242 125 R HA 0.257 4.597 4.340 -0.000 0.000 0.334 125 R C -0.954 175.204 176.300 -0.237 0.000 1.071 125 R CA -0.299 55.495 56.100 -0.511 0.000 0.922 125 R CB -0.012 30.146 30.300 -0.235 0.000 1.023 125 R HN 0.745 nan 8.270 nan 0.000 0.458 126 Y N 7.332 127.502 120.300 -0.217 0.000 2.895 126 Y HA -0.032 4.518 4.550 -0.000 0.000 0.334 126 Y C -1.420 174.422 175.900 -0.098 0.000 1.261 126 Y CA -0.888 57.132 58.100 -0.134 0.000 1.560 126 Y CB 0.880 39.289 38.460 -0.084 0.000 1.253 126 Y HN 0.598 nan 8.280 nan 0.000 0.582 127 P HA -0.020 nan 4.420 nan 0.000 0.249 127 P C -0.720 176.260 177.300 -0.533 0.000 1.229 127 P CA 0.471 62.871 63.100 -1.167 0.000 0.788 127 P CB 0.226 31.406 31.700 -0.866 0.000 1.072 128 E N 1.003 121.005 120.200 -0.330 0.000 2.398 128 E HA 0.236 4.586 4.350 -0.000 0.000 0.263 128 E C 0.409 176.902 176.600 -0.178 0.000 1.046 128 E CA 0.530 56.796 56.400 -0.223 0.000 0.908 128 E CB 0.553 30.131 29.700 -0.202 0.000 0.963 128 E HN 0.192 nan 8.360 nan 0.000 0.431 129 T N -1.906 112.579 114.554 -0.116 0.000 2.883 129 T HA 0.666 5.016 4.350 -0.000 0.000 0.296 129 T C -0.044 174.653 174.700 -0.005 0.000 1.117 129 T CA -0.857 61.218 62.100 -0.041 0.000 1.006 129 T CB 1.437 70.309 68.868 0.006 0.000 1.191 129 T HN 0.357 nan 8.240 nan 0.000 0.508 130 V N -2.126 117.823 119.914 0.058 0.000 3.084 130 V HA 0.731 4.851 4.120 -0.000 0.000 0.311 130 V C -1.031 175.158 176.094 0.159 0.000 1.311 130 V CA -1.202 61.161 62.300 0.106 0.000 1.062 130 V CB 1.324 33.226 31.823 0.132 0.000 1.113 130 V HN 0.965 nan 8.190 nan 0.000 0.468 131 D N 1.322 121.826 120.400 0.172 0.000 2.358 131 D HA 0.349 4.989 4.640 -0.000 0.000 0.258 131 D C -1.693 174.743 176.300 0.225 0.000 1.223 131 D CA -1.718 52.391 54.000 0.183 0.000 0.886 131 D CB 1.597 42.496 40.800 0.166 0.000 1.120 131 D HN 0.330 nan 8.370 nan 0.000 0.482 132 P HA -0.115 nan 4.420 nan 0.000 0.216 132 P C 0.868 178.464 177.300 0.493 0.000 1.150 132 P CA 1.254 64.555 63.100 0.334 0.000 0.837 132 P CB 0.110 31.935 31.700 0.209 0.000 0.786 133 A N -0.611 122.499 122.820 0.482 0.000 2.178 133 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 133 A C 1.840 179.534 177.584 0.184 0.000 1.157 133 A CA 1.253 53.537 52.037 0.411 0.000 0.689 133 A CB -0.895 18.321 19.000 0.361 0.000 0.787 133 A HN 0.279 nan 8.150 nan 0.000 0.465 134 Q N -0.692 119.233 119.800 0.208 0.000 2.194 134 Q HA 0.133 4.473 4.340 -0.000 0.000 0.214 134 Q C -0.170 176.117 176.000 0.478 0.000 0.838 134 Q CA -0.230 55.719 55.803 0.243 0.000 0.972 134 Q CB 0.501 29.403 28.738 0.274 0.000 1.131 134 Q HN 0.721 nan 8.270 nan 0.000 0.498 135 Q N 0.756 120.795 119.800 0.398 0.000 2.368 135 Q HA 0.080 4.420 4.340 -0.000 0.000 0.237 135 Q C 0.829 177.022 176.000 0.323 0.000 0.987 135 Q CA -0.025 56.009 55.803 0.385 0.000 0.896 135 Q CB 1.002 29.923 28.738 0.305 0.000 1.241 135 Q HN 0.020 nan 8.270 nan 0.000 0.485 136 K N 1.055 121.457 120.400 0.003 0.000 2.034 136 K HA -0.292 4.028 4.320 -0.000 0.000 0.214 136 K C 1.726 178.295 176.600 -0.051 0.000 1.051 136 K CA 1.876 57.947 56.287 -0.360 0.000 0.931 136 K CB -0.223 31.729 32.500 -0.913 0.000 0.715 136 K HN 0.716 nan 8.250 nan 0.000 0.446 137 A N 0.642 123.458 122.820 -0.007 0.000 1.930 137 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 137 A C 2.291 179.945 177.584 0.118 0.000 1.175 137 A CA 1.663 53.721 52.037 0.035 0.000 0.627 137 A CB -0.718 18.311 19.000 0.047 0.000 0.815 137 A HN 0.506 nan 8.150 nan 0.000 0.443 138 A N -1.288 121.646 122.820 0.190 0.000 1.908 138 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 138 A C 2.057 179.785 177.584 0.239 0.000 1.181 138 A CA 1.691 53.869 52.037 0.235 0.000 0.627 138 A CB -0.852 18.336 19.000 0.313 0.000 0.818 138 A HN 0.582 nan 8.150 nan 0.000 0.445 139 Y N 1.173 121.648 120.300 0.292 0.000 2.352 139 Y HA -0.197 4.353 4.550 -0.000 0.000 0.292 139 Y C 3.089 179.171 175.900 0.303 0.000 1.136 139 Y CA 1.483 59.791 58.100 0.347 0.000 1.227 139 Y CB -0.244 38.388 38.460 0.287 0.000 0.991 139 Y HN 0.534 nan 8.280 nan 0.000 0.545 140 S N -0.515 115.417 115.700 0.386 0.000 2.382 140 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 140 S C 1.960 176.651 174.600 0.153 0.000 1.027 140 S CA 1.422 59.829 58.200 0.345 0.000 0.991 140 S CB -0.771 62.585 63.200 0.260 0.000 0.823 140 S HN 0.378 nan 8.310 nan 0.000 0.469 141 L N 0.055 121.285 121.223 0.012 0.000 2.162 141 L HA 0.359 4.699 4.340 -0.000 0.000 0.205 141 L C 2.118 178.856 176.870 -0.220 0.000 1.086 141 L CA 1.055 55.748 54.840 -0.244 0.000 0.778 141 L CB -0.973 40.807 42.059 -0.465 0.000 0.928 141 L HN 0.393 nan 8.230 nan 0.000 0.446 142 W N -0.231 121.040 121.300 -0.048 0.000 2.333 142 W HA -0.226 4.434 4.660 -0.000 0.000 0.316 142 W C 2.402 178.903 176.519 -0.028 0.000 1.215 142 W CA 1.296 58.565 57.345 -0.126 0.000 1.278 142 W CB -0.373 28.933 29.460 -0.258 0.000 1.154 142 W HN 0.067 nan 8.180 nan 0.000 0.486 143 L N -0.244 121.172 121.223 0.321 0.000 2.046 143 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 143 L C 2.690 179.662 176.870 0.170 0.000 1.077 143 L CA 1.275 56.268 54.840 0.254 0.000 0.747 143 L CB -1.324 40.916 42.059 0.303 0.000 0.896 143 L HN 0.011 nan 8.230 nan 0.000 0.432 144 A N 0.249 123.155 122.820 0.144 0.000 1.873 144 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 144 A C 2.237 179.834 177.584 0.022 0.000 1.193 144 A CA 2.114 54.213 52.037 0.102 0.000 0.629 144 A CB -0.924 18.115 19.000 0.065 0.000 0.826 144 A HN 0.345 nan 8.150 nan 0.000 0.447 145 L N -0.257 120.831 121.223 -0.226 0.000 2.013 145 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 145 L C 2.226 179.179 176.870 0.137 0.000 1.073 145 L CA 2.657 57.369 54.840 -0.213 0.000 0.753 145 L CB -0.578 41.306 42.059 -0.290 0.000 0.890 145 L HN 0.406 nan 8.230 nan 0.000 0.432 146 E N -0.209 120.103 120.200 0.186 0.000 2.106 146 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 146 E C 2.355 179.043 176.600 0.147 0.000 0.984 146 E CA 1.613 58.154 56.400 0.235 0.000 0.806 146 E CB -0.293 29.544 29.700 0.229 0.000 0.750 146 E HN 0.635 nan 8.360 nan 0.000 0.458 147 I N 0.765 121.398 120.570 0.105 0.000 2.179 147 I HA -0.279 3.890 4.170 -0.000 0.000 0.242 147 I C 2.503 178.654 176.117 0.057 0.000 1.088 147 I CA 0.736 62.070 61.300 0.058 0.000 1.357 147 I CB -0.221 37.795 38.000 0.027 0.000 1.051 147 I HN 0.081 nan 8.210 nan 0.000 0.409 148 L N 0.976 122.250 121.223 0.085 0.000 2.005 148 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 148 L C 2.566 179.497 176.870 0.102 0.000 1.072 148 L CA 2.095 56.971 54.840 0.061 0.000 0.744 148 L CB -0.747 41.339 42.059 0.044 0.000 0.895 148 L HN 0.163 nan 8.230 nan 0.000 0.433 149 A N -1.076 121.851 122.820 0.178 0.000 1.908 149 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 149 A C 2.170 179.799 177.584 0.074 0.000 1.181 149 A CA 1.948 54.096 52.037 0.185 0.000 0.627 149 A CB -0.589 18.568 19.000 0.261 0.000 0.818 149 A HN 0.691 nan 8.150 nan 0.000 0.445 150 Q N -1.087 118.752 119.800 0.065 0.000 2.425 150 Q HA -0.013 4.327 4.340 -0.000 0.000 0.204 150 Q C 1.759 177.771 176.000 0.020 0.000 0.933 150 Q CA 1.206 57.027 55.803 0.029 0.000 0.939 150 Q CB 0.135 28.893 28.738 0.034 0.000 1.044 150 Q HN 0.905 nan 8.270 nan 0.000 0.513 151 T N -3.627 110.941 114.554 0.023 0.000 3.026 151 T HA 0.128 4.478 4.350 -0.000 0.000 0.245 151 T C 1.412 176.117 174.700 0.008 0.000 1.004 151 T CA 0.061 62.166 62.100 0.009 0.000 1.069 151 T CB 0.201 69.068 68.868 -0.002 0.000 1.005 151 T HN 0.083 nan 8.240 nan 0.000 0.472 152 E N 0.622 120.834 120.200 0.019 0.000 2.541 152 E HA 0.457 4.807 4.350 -0.000 0.000 0.219 152 E C 0.759 177.385 176.600 0.043 0.000 0.922 152 E CA -0.026 56.385 56.400 0.018 0.000 1.095 152 E CB 1.186 30.887 29.700 0.002 0.000 1.112 152 E HN 0.680 nan 8.360 nan 0.000 0.516 153 G N 1.722 110.562 108.800 0.067 0.000 2.755 153 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.686 153 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.686 153 G C -1.319 173.711 174.900 0.216 0.000 1.427 153 G CA -0.395 44.764 45.100 0.098 0.000 0.873 153 G HN 0.137 nan 8.290 nan 0.000 0.580 154 Y N 1.075 121.417 120.300 0.071 0.000 2.307 154 Y HA 0.614 5.164 4.550 -0.000 0.000 0.323 154 Y C 0.959 176.941 175.900 0.137 0.000 1.100 154 Y CA 0.298 58.471 58.100 0.122 0.000 1.140 154 Y CB 1.054 39.653 38.460 0.231 0.000 1.159 154 Y HN 1.368 nan 8.280 nan 0.000 0.436 155 A N 3.529 126.222 122.820 -0.213 0.000 1.972 155 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 155 A C 1.325 178.695 177.584 -0.356 0.000 1.169 155 A CA 1.810 53.715 52.037 -0.220 0.000 0.635 155 A CB -0.131 18.782 19.000 -0.144 0.000 0.810 155 A HN 0.764 nan 8.150 nan 0.000 0.446 156 Q N -1.906 117.372 119.800 -0.870 0.000 2.247 156 Q HA 0.183 4.523 4.340 -0.000 0.000 0.205 156 Q C 0.978 176.809 176.000 -0.281 0.000 0.896 156 Q CA -0.117 55.328 55.803 -0.596 0.000 0.950 156 Q CB -0.513 27.936 28.738 -0.481 0.000 1.054 156 Q HN 0.777 nan 8.270 nan 0.000 0.482 157 Y N 1.076 121.243 120.300 -0.220 0.000 2.069 157 Y HA -0.362 4.188 4.550 -0.000 0.000 0.278 157 Y C 1.312 177.296 175.900 0.139 0.000 1.175 157 Y CA 2.153 60.370 58.100 0.195 0.000 1.134 157 Y CB 0.206 38.793 38.460 0.212 0.000 0.965 157 Y HN 0.194 nan 8.280 nan 0.000 0.498 158 D N -0.185 120.371 120.400 0.260 0.000 2.144 158 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 158 D C 2.117 178.459 176.300 0.069 0.000 0.984 158 D CA 1.285 55.388 54.000 0.171 0.000 0.834 158 D CB -0.271 40.627 40.800 0.163 0.000 0.955 158 D HN 0.416 nan 8.370 nan 0.000 0.465 159 E N 0.427 120.657 120.200 0.049 0.000 2.110 159 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 159 E C 2.233 178.862 176.600 0.049 0.000 0.988 159 E CA 0.255 56.677 56.400 0.037 0.000 0.804 159 E CB -0.236 29.480 29.700 0.027 0.000 0.745 159 E HN 0.308 nan 8.360 nan 0.000 0.458 160 L N -0.072 121.196 121.223 0.074 0.000 2.131 160 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 160 L C 2.294 179.171 176.870 0.011 0.000 1.087 160 L CA 0.464 55.358 54.840 0.090 0.000 0.767 160 L CB 0.058 42.174 42.059 0.095 0.000 0.917 160 L HN -0.072 nan 8.230 nan 0.000 0.441 161 V N -0.413 119.458 119.914 -0.071 0.000 2.407 161 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 161 V C 2.699 178.869 176.094 0.128 0.000 1.055 161 V CA 1.924 64.215 62.300 -0.015 0.000 1.049 161 V CB -0.381 31.375 31.823 -0.112 0.000 0.662 161 V HN 0.725 nan 8.190 nan 0.000 0.455 162 S N 0.268 116.014 115.700 0.076 0.000 2.446 162 S HA 0.043 4.513 4.470 -0.000 0.000 0.225 162 S C 2.072 176.682 174.600 0.016 0.000 1.016 162 S CA 0.942 59.185 58.200 0.073 0.000 0.943 162 S CB -0.108 63.123 63.200 0.052 0.000 0.786 162 S HN 0.500 nan 8.310 nan 0.000 0.508 163 A N 1.418 124.203 122.820 -0.058 0.000 1.883 163 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 163 A C 1.889 179.279 177.584 -0.323 0.000 1.186 163 A CA 1.510 53.380 52.037 -0.278 0.000 0.624 163 A CB -1.263 17.476 19.000 -0.435 0.000 0.822 163 A HN 0.532 nan 8.150 nan 0.000 0.444 164 F N 0.698 120.522 119.950 -0.210 0.000 2.216 164 F HA -0.039 4.488 4.527 -0.000 0.000 0.300 164 F C 2.488 178.347 175.800 0.098 0.000 1.085 164 F CA 0.839 58.791 58.000 -0.079 0.000 1.326 164 F CB -0.741 38.134 39.000 -0.209 0.000 1.027 164 F HN 0.259 nan 8.300 nan 0.000 0.497 165 G N -1.004 107.965 108.800 0.281 0.000 2.471 165 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 165 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 165 G C 1.794 176.772 174.900 0.130 0.000 1.125 165 G CA 0.166 45.392 45.100 0.209 0.000 0.775 165 G HN 0.265 nan 8.290 nan 0.000 0.548 166 R N -1.130 119.413 120.500 0.072 0.000 2.334 166 R HA 0.224 4.564 4.340 -0.000 0.000 0.216 166 R C 1.637 177.944 176.300 0.012 0.000 0.905 166 R CA -0.411 55.694 56.100 0.008 0.000 1.064 166 R CB -0.112 30.156 30.300 -0.054 0.000 1.046 166 R HN 0.354 nan 8.270 nan 0.000 0.508 167 F N 1.030 120.922 119.950 -0.096 0.000 2.163 167 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 167 F C 2.411 178.145 175.800 -0.110 0.000 1.094 167 F CA 1.347 59.273 58.000 -0.123 0.000 1.290 167 F CB -0.367 38.633 39.000 0.001 0.000 1.017 167 F HN -0.124 nan 8.300 nan 0.000 0.483 168 S N -0.076 115.538 115.700 -0.144 0.000 2.368 168 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 168 S C 1.833 176.066 174.600 -0.613 0.000 1.030 168 S CA 1.860 59.806 58.200 -0.423 0.000 0.999 168 S CB -0.554 62.508 63.200 -0.230 0.000 0.844 168 S HN 0.441 nan 8.310 nan 0.000 0.459 169 D N 0.643 120.860 120.400 -0.305 0.000 2.117 169 D HA -0.047 4.593 4.640 -0.000 0.000 0.197 169 D C 2.094 178.273 176.300 -0.202 0.000 0.987 169 D CA 1.016 54.897 54.000 -0.199 0.000 0.829 169 D CB -0.615 40.135 40.800 -0.085 0.000 0.961 169 D HN 0.296 nan 8.370 nan 0.000 0.460 170 V N 0.541 120.312 119.914 -0.238 0.000 2.295 170 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 170 V C 2.645 178.564 176.094 -0.292 0.000 1.049 170 V CA 0.995 63.160 62.300 -0.225 0.000 1.024 170 V CB -0.398 31.311 31.823 -0.190 0.000 0.648 170 V HN 0.054 nan 8.190 nan 0.000 0.447 171 V N -0.072 119.535 119.914 -0.512 0.000 2.287 171 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 171 V C 2.238 178.245 176.094 -0.144 0.000 1.053 171 V CA 2.590 64.627 62.300 -0.438 0.000 1.027 171 V CB -0.933 30.511 31.823 -0.631 0.000 0.646 171 V HN 0.696 nan 8.190 nan 0.000 0.447 172 H N -0.400 118.574 119.070 -0.159 0.000 2.353 172 H HA -0.090 4.466 4.556 -0.000 0.000 0.300 172 H C 2.371 177.655 175.328 -0.074 0.000 1.090 172 H CA 0.882 56.878 56.048 -0.086 0.000 1.327 172 H CB -0.371 29.355 29.762 -0.060 0.000 1.383 172 H HN 0.516 nan 8.280 nan 0.000 0.508 173 G N 0.557 109.376 108.800 0.031 0.000 2.422 173 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 173 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 173 G C 1.887 176.771 174.900 -0.028 0.000 1.146 173 G CA 0.761 45.856 45.100 -0.008 0.000 0.769 173 G HN 0.479 nan 8.290 nan 0.000 0.547 174 A N 0.318 123.106 122.820 -0.053 0.000 1.873 174 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 174 A C 2.323 179.878 177.584 -0.048 0.000 1.186 174 A CA 1.769 53.770 52.037 -0.059 0.000 0.616 174 A CB -0.412 18.533 19.000 -0.092 0.000 0.823 174 A HN 0.421 nan 8.150 nan 0.000 0.442 175 Q N -0.982 118.793 119.800 -0.042 0.000 2.124 175 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 175 Q C 2.401 178.382 176.000 -0.032 0.000 0.977 175 Q CA 1.467 57.242 55.803 -0.047 0.000 0.850 175 Q CB -0.200 28.537 28.738 -0.003 0.000 0.901 175 Q HN 0.642 nan 8.270 nan 0.000 0.429 176 R N 0.984 121.478 120.500 -0.012 0.000 2.066 176 R HA -0.188 4.152 4.340 -0.000 0.000 0.232 176 R C 2.206 178.486 176.300 -0.033 0.000 1.131 176 R CA 1.654 57.744 56.100 -0.017 0.000 0.955 176 R CB -0.158 30.137 30.300 -0.009 0.000 0.851 176 R HN 0.289 nan 8.270 nan 0.000 0.432 177 Q N 0.630 120.411 119.800 -0.032 0.000 2.197 177 Q HA -0.121 4.218 4.340 -0.000 0.000 0.207 177 Q C 1.705 177.677 176.000 -0.046 0.000 0.984 177 Q CA 1.938 57.722 55.803 -0.032 0.000 0.869 177 Q CB 0.070 28.793 28.738 -0.025 0.000 0.906 177 Q HN 0.405 nan 8.270 nan 0.000 0.426 178 V N -2.439 117.428 119.914 -0.077 0.000 3.647 178 V HA 0.041 4.161 4.120 -0.000 0.000 0.279 178 V C 1.637 177.586 176.094 -0.242 0.000 1.314 178 V CA 0.140 62.355 62.300 -0.142 0.000 1.125 178 V CB 0.191 31.918 31.823 -0.160 0.000 0.907 178 V HN 0.168 nan 8.190 nan 0.000 0.434 179 Q N 1.413 121.120 119.800 -0.155 0.000 2.112 179 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 179 Q C 2.081 178.007 176.000 -0.123 0.000 0.987 179 Q CA 2.591 58.313 55.803 -0.136 0.000 0.858 179 Q CB -0.163 28.536 28.738 -0.065 0.000 0.905 179 Q HN 0.901 nan 8.270 nan 0.000 0.420 180 E N 0.520 120.671 120.200 -0.082 0.000 2.028 180 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 180 E C 1.637 178.214 176.600 -0.038 0.000 0.984 180 E CA 1.077 57.451 56.400 -0.043 0.000 0.800 180 E CB 0.008 29.697 29.700 -0.019 0.000 0.758 180 E HN 0.242 nan 8.360 nan 0.000 0.448 181 D N -0.156 120.215 120.400 -0.049 0.000 2.123 181 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 181 D C 1.782 178.070 176.300 -0.020 0.000 0.992 181 D CA 1.636 55.641 54.000 0.008 0.000 0.833 181 D CB -0.134 40.702 40.800 0.059 0.000 0.954 181 D HN 0.277 nan 8.370 nan 0.000 0.455 182 A N -0.042 122.581 122.820 -0.328 0.000 1.902 182 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 182 A C 2.155 179.727 177.584 -0.021 0.000 1.181 182 A CA 1.371 53.131 52.037 -0.461 0.000 0.623 182 A CB -0.564 17.974 19.000 -0.769 0.000 0.818 182 A HN 0.197 nan 8.150 nan 0.000 0.443 183 Q N -0.586 119.197 119.800 -0.028 0.000 2.084 183 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 183 Q C 2.240 178.290 176.000 0.083 0.000 0.978 183 Q CA 1.628 57.450 55.803 0.032 0.000 0.844 183 Q CB -0.491 28.252 28.738 0.008 0.000 0.898 183 Q HN 0.728 nan 8.270 nan 0.000 0.426 184 R N -0.133 120.430 120.500 0.104 0.000 2.090 184 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 184 R C 2.179 178.607 176.300 0.213 0.000 1.110 184 R CA 0.730 56.910 56.100 0.134 0.000 0.973 184 R CB -0.496 29.876 30.300 0.121 0.000 0.869 184 R HN 0.251 nan 8.270 nan 0.000 0.440 185 F N 1.583 121.590 119.950 0.095 0.000 2.046 185 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 185 F C 2.237 178.114 175.800 0.129 0.000 1.123 185 F CA 2.018 60.063 58.000 0.075 0.000 1.199 185 F CB -0.689 38.309 39.000 -0.003 0.000 0.972 185 F HN 0.111 nan 8.300 nan 0.000 0.474 186 A N 0.755 123.620 122.820 0.074 0.000 1.873 186 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 186 A C 2.445 180.013 177.584 -0.027 0.000 1.193 186 A CA 2.564 54.586 52.037 -0.026 0.000 0.629 186 A CB -1.774 17.277 19.000 0.085 0.000 0.826 186 A HN 0.637 nan 8.150 nan 0.000 0.447 187 A N -0.709 122.130 122.820 0.032 0.000 1.933 187 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 187 A C 1.909 179.513 177.584 0.032 0.000 1.175 187 A CA 1.808 53.864 52.037 0.031 0.000 0.628 187 A CB -0.464 18.561 19.000 0.042 0.000 0.814 187 A HN 0.657 nan 8.150 nan 0.000 0.444 188 E N -2.600 117.650 120.200 0.082 0.000 2.385 188 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 188 E C 0.910 177.512 176.600 0.003 0.000 1.013 188 E CA 0.437 56.886 56.400 0.082 0.000 0.866 188 E CB 0.002 29.807 29.700 0.175 0.000 0.832 188 E HN 0.863 nan 8.360 nan 0.000 0.500 189 W N 0.908 122.019 121.300 -0.315 0.000 3.008 189 W HA 0.149 4.809 4.660 -0.000 0.000 0.355 189 W C 1.526 177.876 176.519 -0.282 0.000 1.095 189 W CA -0.354 56.764 57.345 -0.378 0.000 1.738 189 W CB 0.439 29.425 29.460 -0.790 0.000 1.091 189 W HN -0.041 nan 8.180 nan 0.000 0.574 190 K N -0.327 120.057 120.400 -0.028 0.000 2.281 190 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 190 K C 0.509 177.093 176.600 -0.027 0.000 1.046 190 K CA 1.840 58.109 56.287 -0.029 0.000 0.938 190 K CB -0.218 32.271 32.500 -0.019 0.000 0.737 190 K HN 0.002 nan 8.250 nan 0.000 0.458 191 D N 1.016 121.389 120.400 -0.046 0.000 2.369 191 D HA 0.033 4.673 4.640 -0.000 0.000 0.211 191 D C -0.311 175.951 176.300 -0.065 0.000 1.077 191 D CA 0.183 54.155 54.000 -0.047 0.000 0.842 191 D CB 0.263 41.033 40.800 -0.050 0.000 0.947 191 D HN 0.229 nan 8.370 nan 0.000 0.509 192 E N 1.172 121.324 120.200 -0.082 0.000 2.360 192 E HA 0.065 4.415 4.350 -0.000 0.000 0.269 192 E C 1.150 177.716 176.600 -0.057 0.000 1.022 192 E CA 0.136 56.477 56.400 -0.099 0.000 0.887 192 E CB 1.411 31.034 29.700 -0.129 0.000 0.990 192 E HN 0.069 nan 8.360 nan 0.000 0.426 193 K N 0.516 120.875 120.400 -0.068 0.000 2.348 193 K HA 0.169 4.489 4.320 -0.000 0.000 0.194 193 K C 0.271 176.823 176.600 -0.081 0.000 1.052 193 K CA 0.234 56.491 56.287 -0.051 0.000 1.004 193 K CB 0.873 33.349 32.500 -0.041 0.000 0.873 193 K HN 0.152 nan 8.250 nan 0.000 0.523 194 V N 2.031 121.868 119.914 -0.129 0.000 2.525 194 V HA 0.326 4.446 4.120 -0.000 0.000 0.299 194 V C -0.653 175.272 176.094 -0.281 0.000 1.034 194 V CA -0.940 61.222 62.300 -0.231 0.000 0.863 194 V CB 2.184 33.851 31.823 -0.260 0.000 0.999 194 V HN -0.230 nan 8.190 nan 0.000 0.423 195 V N 5.009 124.733 119.914 -0.317 0.000 2.588 195 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 195 V C -0.967 174.900 176.094 -0.377 0.000 1.042 195 V CA -0.702 61.475 62.300 -0.205 0.000 0.877 195 V CB 1.920 33.780 31.823 0.062 0.000 0.996 195 V HN 0.747 nan 8.190 nan 0.000 0.425 200 S N -1.494 114.026 115.700 -0.299 0.000 2.671 200 S HA 0.894 5.364 4.470 -0.000 0.000 0.277 200 S C 1.074 175.580 174.600 -0.158 0.000 1.165 200 S CA 0.484 58.394 58.200 -0.483 0.000 0.822 200 S CB 1.281 64.266 63.200 -0.358 0.000 1.150 200 S HN 2.775 nan 8.310 nan 0.000 0.479 201 G N 1.899 110.693 108.800 -0.010 0.000 2.685 201 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.329 201 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.329 201 G C -1.167 173.358 174.900 -0.624 0.000 1.271 201 G CA 0.668 45.629 45.100 -0.231 0.000 1.003 201 G HN 0.830 nan 8.290 nan 0.000 0.549 202 P HA 0.107 nan 4.420 nan 0.000 0.229 202 P C 1.431 178.739 177.300 0.013 0.000 1.160 202 P CA 1.904 64.719 63.100 -0.476 0.000 0.777 202 P CB 0.006 31.618 31.700 -0.146 0.000 0.814 203 S N -1.206 114.472 115.700 -0.037 0.000 2.575 203 S HA 0.067 4.537 4.470 -0.000 0.000 0.215 203 S C 1.231 175.708 174.600 -0.206 0.000 0.966 203 S CA -0.318 57.860 58.200 -0.036 0.000 0.911 203 S CB -0.918 62.260 63.200 -0.037 0.000 0.780 203 S HN 0.046 nan 8.310 nan 0.000 0.514 204 F N 3.155 122.849 119.950 -0.427 0.000 2.186 204 F HA 0.044 4.571 4.527 -0.000 0.000 0.299 204 F C 2.164 177.490 175.800 -0.790 0.000 1.090 204 F CA 1.110 58.753 58.000 -0.595 0.000 1.307 204 F CB -0.888 37.782 39.000 -0.549 0.000 1.019 204 F HN 0.234 nan 8.300 nan 0.000 0.489 205 G N -0.054 107.926 108.800 -1.367 0.000 2.446 205 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 205 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 205 G C 1.878 176.513 174.900 -0.443 0.000 1.168 205 G CA 0.900 45.454 45.100 -0.911 0.000 0.771 205 G HN 0.590 nan 8.290 nan 0.000 0.551 206 A N 1.053 123.687 122.820 -0.310 0.000 1.940 206 A HA 0.196 4.516 4.320 -0.000 0.000 0.219 206 A C 2.783 180.202 177.584 -0.276 0.000 1.176 206 A CA 2.398 54.315 52.037 -0.199 0.000 0.631 206 A CB -0.684 18.255 19.000 -0.101 0.000 0.814 206 A HN 0.803 nan 8.150 nan 0.000 0.446 207 A N -1.295 121.291 122.820 -0.389 0.000 1.872 207 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 207 A C 2.044 179.428 177.584 -0.335 0.000 1.187 207 A CA 1.916 53.740 52.037 -0.355 0.000 0.614 207 A CB -0.804 17.988 19.000 -0.346 0.000 0.826 207 A HN 0.712 nan 8.150 nan 0.000 0.442 208 H N -0.432 118.279 119.070 -0.599 0.000 2.357 208 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 208 H C 2.176 177.353 175.328 -0.252 0.000 1.082 208 H CA 2.102 57.876 56.048 -0.457 0.000 1.342 208 H CB -0.208 29.180 29.762 -0.623 0.000 1.389 208 H HN 0.597 nan 8.280 nan 0.000 0.511 209 Q N -0.009 119.634 119.800 -0.262 0.000 2.061 209 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 209 Q C 2.246 178.128 176.000 -0.197 0.000 0.984 209 Q CA 2.104 57.787 55.803 -0.201 0.000 0.846 209 Q CB -0.086 28.589 28.738 -0.105 0.000 0.902 209 Q HN 0.505 nan 8.270 nan 0.000 0.421 210 E N -0.003 120.086 120.200 -0.185 0.000 2.097 210 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 210 E C 1.924 178.429 176.600 -0.157 0.000 1.000 210 E CA 1.707 58.015 56.400 -0.153 0.000 0.804 210 E CB -0.513 29.088 29.700 -0.165 0.000 0.740 210 E HN 0.302 nan 8.360 nan 0.000 0.454 211 S N -0.679 114.899 115.700 -0.203 0.000 2.353 211 S HA -0.166 4.304 4.470 -0.000 0.000 0.222 211 S C 2.021 176.505 174.600 -0.193 0.000 1.035 211 S CA 1.709 59.797 58.200 -0.186 0.000 1.025 211 S CB -0.500 62.584 63.200 -0.195 0.000 0.902 211 S HN 0.486 nan 8.310 nan 0.000 0.440 212 I N -1.165 119.227 120.570 -0.297 0.000 2.585 212 I HA 0.142 4.312 4.170 -0.000 0.000 0.254 212 I C 2.060 178.101 176.117 -0.127 0.000 1.129 212 I CA 0.790 61.953 61.300 -0.228 0.000 1.455 212 I CB -0.612 37.192 38.000 -0.326 0.000 1.111 212 I HN 0.270 nan 8.210 nan 0.000 0.433 213 C N 0.634 119.861 119.300 -0.121 0.000 2.634 213 C HA 0.346 4.806 4.460 -0.000 0.000 0.268 213 C C 2.382 177.351 174.990 -0.034 0.000 1.322 213 C CA -0.073 58.910 59.018 -0.058 0.000 1.737 213 C CB -0.315 27.401 27.740 -0.040 0.000 1.976 213 C HN 0.528 nan 8.230 nan 0.000 0.547 214 I N -0.426 120.111 120.570 -0.055 0.000 3.570 214 I HA 0.132 4.301 4.170 -0.000 0.000 0.270 214 I C 2.077 178.158 176.117 -0.061 0.000 1.162 214 I CA 0.902 62.176 61.300 -0.044 0.000 1.413 214 I CB -1.131 36.843 38.000 -0.044 0.000 1.437 214 I HN 0.179 nan 8.210 nan 0.000 0.457 215 L N 0.537 121.722 121.223 -0.065 0.000 2.049 215 L HA -0.092 4.248 4.340 -0.000 0.000 0.203 215 L C 2.588 179.436 176.870 -0.036 0.000 1.074 215 L CA 1.288 56.092 54.840 -0.060 0.000 0.749 215 L CB -0.446 41.580 42.059 -0.055 0.000 0.907 215 L HN 0.143 nan 8.230 nan 0.000 0.439 216 L N -0.556 120.655 121.223 -0.019 0.000 1.988 216 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 216 L C 1.657 178.594 176.870 0.112 0.000 1.071 216 L CA 0.755 55.620 54.840 0.042 0.000 0.744 216 L CB -0.358 41.704 42.059 0.006 0.000 0.893 216 L HN 0.282 nan 8.230 nan 0.000 0.433 220 W N 0.916 122.114 121.300 -0.170 0.000 5.963 220 W HA -0.213 4.447 4.660 -0.000 0.000 0.400 220 W C -0.256 176.214 176.519 -0.081 0.000 1.530 220 W CA 0.488 57.798 57.345 -0.059 0.000 1.004 220 W CB -2.691 26.797 29.460 0.048 0.000 2.706 220 W HN 0.102 nan 8.180 nan 0.000 1.495 221 I N 1.472 122.085 120.570 0.072 0.000 2.378 221 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 221 I C 0.982 177.090 176.117 -0.015 0.000 0.992 221 I CA -0.705 60.602 61.300 0.010 0.000 1.154 221 I CB 0.895 38.878 38.000 -0.029 0.000 1.315 221 I HN -0.160 nan 8.210 nan 0.000 0.448 222 N N 4.151 122.827 118.700 -0.040 0.000 2.458 222 N HA 0.136 4.876 4.740 -0.000 0.000 0.258 222 N C -0.485 174.935 175.510 -0.149 0.000 1.219 222 N CA 0.361 53.366 53.050 -0.075 0.000 0.902 222 N CB 1.377 39.812 38.487 -0.085 0.000 1.076 222 N HN 0.526 nan 8.380 nan 0.000 0.455 223 S N -0.238 115.378 115.700 -0.139 0.000 2.537 223 S HA 0.711 5.181 4.470 -0.000 0.000 0.271 223 S C -1.706 172.842 174.600 -0.086 0.000 1.148 223 S CA -0.688 57.404 58.200 -0.180 0.000 0.868 223 S CB 1.360 64.490 63.200 -0.117 0.000 1.115 223 S HN 0.689 nan 8.310 nan 0.000 0.461 224 A N 1.919 124.720 122.820 -0.032 0.000 2.454 224 A HA 0.872 5.192 4.320 -0.000 0.000 0.302 224 A C -0.408 177.311 177.584 0.225 0.000 1.079 224 A CA -0.537 51.603 52.037 0.173 0.000 0.731 224 A CB 1.644 20.862 19.000 0.364 0.000 1.299 224 A HN 1.408 nan 8.150 nan 0.000 0.413 225 S N 0.532 116.374 115.700 0.237 0.000 2.489 225 S HA 0.791 5.261 4.470 -0.000 0.000 0.291 225 S C -0.579 174.221 174.600 0.333 0.000 1.151 225 S CA -0.412 57.935 58.200 0.245 0.000 1.082 225 S CB 0.549 63.858 63.200 0.182 0.000 1.019 225 S HN 0.538 nan 8.310 nan 0.000 0.492 226 I N 3.262 124.031 120.570 0.333 0.000 2.447 226 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 226 I C 0.114 176.412 176.117 0.303 0.000 1.023 226 I CA -0.711 60.769 61.300 0.300 0.000 1.083 226 I CB 1.542 39.692 38.000 0.250 0.000 1.245 226 I HN 0.754 nan 8.210 nan 0.000 0.434 227 H N 4.920 124.060 119.070 0.117 0.000 2.886 227 H HA 0.121 4.677 4.556 -0.000 0.000 0.329 227 H C 0.823 176.126 175.328 -0.043 0.000 1.044 227 H CA 0.569 56.544 56.048 -0.123 0.000 1.456 227 H CB 1.393 30.837 29.762 -0.530 0.000 1.464 227 H HN 0.697 nan 8.280 nan 0.000 0.573 228 S N 3.260 118.847 115.700 -0.188 0.000 2.387 228 S HA -0.193 4.277 4.470 -0.000 0.000 0.230 228 S C 2.191 176.876 174.600 0.141 0.000 1.035 228 S CA 1.350 59.504 58.200 -0.077 0.000 1.014 228 S CB -0.270 62.847 63.200 -0.138 0.000 0.836 228 S HN 0.863 nan 8.310 nan 0.000 0.466 229 G N 1.425 110.452 108.800 0.378 0.000 2.402 229 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 229 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 229 G C 1.298 176.354 174.900 0.260 0.000 1.162 229 G CA 0.426 45.716 45.100 0.317 0.000 0.777 229 G HN 0.377 nan 8.290 nan 0.000 0.539 230 E N -0.068 120.250 120.200 0.197 0.000 2.204 230 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 230 E C 1.915 178.548 176.600 0.055 0.000 0.989 230 E CA 0.391 56.863 56.400 0.121 0.000 0.824 230 E CB -0.330 29.404 29.700 0.057 0.000 0.756 230 E HN 0.545 nan 8.360 nan 0.000 0.477 231 Y N 0.845 121.035 120.300 -0.184 0.000 2.096 231 Y HA -0.276 4.274 4.550 -0.000 0.000 0.278 231 Y C 1.614 177.046 175.900 -0.780 0.000 1.192 231 Y CA 1.621 59.449 58.100 -0.452 0.000 1.143 231 Y CB -0.528 37.514 38.460 -0.697 0.000 0.963 231 Y HN -0.062 nan 8.280 nan 0.000 0.505 232 F N -1.047 118.435 119.950 -0.779 0.000 2.804 232 F HA 0.023 4.550 4.527 -0.000 0.000 0.303 232 F C 1.179 175.977 175.800 -1.670 0.000 1.154 232 F CA 0.591 57.557 58.000 -1.723 0.000 1.401 232 F CB -0.200 38.051 39.000 -1.248 0.000 1.106 232 F HN 0.207 nan 8.300 nan 0.000 0.568 233 H N -1.435 117.383 119.070 -0.420 0.000 2.510 233 H HA 0.498 5.054 4.556 -0.000 0.000 0.266 233 H C 1.438 176.729 175.328 -0.062 0.000 1.146 233 H CA 0.621 56.565 56.048 -0.173 0.000 0.993 233 H CB 0.551 30.248 29.762 -0.108 0.000 1.727 233 H HN 0.331 nan 8.280 nan 0.000 0.590 234 G N 0.894 109.709 108.800 0.025 0.000 4.455 234 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.182 234 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.182 234 G C -1.479 173.470 174.900 0.082 0.000 1.631 234 G CA -0.260 44.897 45.100 0.094 0.000 0.878 234 G HN 0.085 nan 8.290 nan 0.000 0.295 235 P HA -0.064 nan 4.420 nan 0.000 0.216 235 P C 1.904 179.132 177.300 -0.121 0.000 1.154 235 P CA 1.896 64.965 63.100 -0.052 0.000 0.865 235 P CB -0.339 31.354 31.700 -0.011 0.000 0.789 236 F N 0.349 119.835 119.950 -0.773 0.000 2.373 236 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 236 F C 1.497 177.052 175.800 -0.408 0.000 1.080 236 F CA 0.786 58.145 58.000 -1.069 0.000 1.417 236 F CB -1.750 35.993 39.000 -2.096 0.000 1.070 236 F HN -0.089 nan 8.300 nan 0.000 0.546 237 E N 0.772 120.663 120.200 -0.514 0.000 2.333 237 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 237 E C 2.142 178.616 176.600 -0.209 0.000 1.007 237 E CA 0.813 56.937 56.400 -0.462 0.000 0.845 237 E CB -0.495 29.023 29.700 -0.303 0.000 0.766 237 E HN 0.528 nan 8.360 nan 0.000 0.507 238 I N 1.065 121.568 120.570 -0.113 0.000 2.676 238 I HA -0.117 4.053 4.170 -0.000 0.000 0.259 238 I C 0.365 176.519 176.117 0.062 0.000 1.194 238 I CA 0.717 62.001 61.300 -0.026 0.000 1.473 238 I CB -0.159 37.804 38.000 -0.061 0.000 1.096 238 I HN -0.191 nan 8.210 nan 0.000 0.443 239 T N 3.959 118.597 114.554 0.140 0.000 2.867 239 T HA 0.235 4.585 4.350 -0.000 0.000 0.297 239 T C 0.026 174.819 174.700 0.156 0.000 0.989 239 T CA -0.171 62.109 62.100 0.300 0.000 1.159 239 T CB -0.059 69.083 68.868 0.458 0.000 0.928 239 T HN 0.510 nan 8.240 nan 0.000 0.538 240 E N 2.350 122.653 120.200 0.171 0.000 2.458 240 E HA 0.482 4.832 4.350 -0.000 0.000 0.278 240 E C -3.299 173.377 176.600 0.126 0.000 1.004 240 E CA -2.945 53.521 56.400 0.110 0.000 0.823 240 E CB 0.758 30.491 29.700 0.056 0.000 1.396 240 E HN 0.118 nan 8.360 nan 0.000 0.463 241 P HA 0.033 nan 4.420 nan 0.000 0.258 241 P C 0.517 177.843 177.300 0.044 0.000 1.172 241 P CA 2.078 65.219 63.100 0.068 0.000 0.762 241 P CB 0.226 31.949 31.700 0.039 0.000 0.764 242 G N 1.913 110.739 108.800 0.042 0.000 2.175 242 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 242 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 242 G C 0.296 175.168 174.900 -0.047 0.000 0.982 242 G CA -0.110 44.974 45.100 -0.026 0.000 0.641 242 G HN 0.549 nan 8.290 nan 0.000 0.527 243 T N 3.568 118.149 114.554 0.045 0.000 2.817 243 T HA 0.441 4.791 4.350 -0.000 0.000 0.295 243 T C -2.292 172.340 174.700 -0.114 0.000 0.958 243 T CA 0.016 62.111 62.100 -0.008 0.000 1.157 243 T CB 1.415 70.351 68.868 0.113 0.000 0.898 243 T HN 0.171 nan 8.240 nan 0.000 0.536 244 P HA 0.427 nan 4.420 nan 0.000 0.287 244 P C -0.935 176.274 177.300 -0.152 0.000 1.281 244 P CA -0.402 62.563 63.100 -0.226 0.000 0.781 244 P CB 0.287 31.772 31.700 -0.359 0.000 0.903 245 F N 2.914 123.100 119.950 0.394 0.000 2.529 245 F HA 0.495 5.022 4.527 -0.000 0.000 0.320 245 F C 0.280 176.284 175.800 0.340 0.000 1.118 245 F CA -0.762 57.437 58.000 0.331 0.000 0.915 245 F CB 1.454 40.557 39.000 0.171 0.000 1.161 245 F HN 0.071 nan 8.300 nan 0.000 0.445 246 I N 4.753 125.510 120.570 0.310 0.000 2.328 246 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 246 I C -1.048 175.054 176.117 -0.024 0.000 1.012 246 I CA -0.745 60.570 61.300 0.026 0.000 1.195 246 I CB 1.440 39.328 38.000 -0.188 0.000 1.350 246 I HN 0.349 nan 8.210 nan 0.000 0.464 247 L N 8.235 129.420 121.223 -0.064 0.000 2.272 247 L HA 0.453 4.793 4.340 -0.000 0.000 0.289 247 L C -0.656 176.083 176.870 -0.218 0.000 1.032 247 L CA -0.089 54.678 54.840 -0.123 0.000 0.810 247 L CB 0.862 42.862 42.059 -0.099 0.000 1.205 247 L HN 0.462 nan 8.230 nan 0.000 0.422 248 L N 5.724 126.750 121.223 -0.328 0.000 2.315 248 L HA 0.385 4.725 4.340 -0.000 0.000 0.278 248 L C 0.209 176.855 176.870 -0.374 0.000 1.088 248 L CA -0.184 54.291 54.840 -0.610 0.000 0.899 248 L CB 0.517 41.968 42.059 -1.013 0.000 1.277 248 L HN 0.699 nan 8.230 nan 0.000 0.431 249 Q N 1.680 121.417 119.800 -0.105 0.000 2.327 249 Q HA 0.278 4.618 4.340 -0.000 0.000 0.254 249 Q C -0.526 175.559 176.000 0.142 0.000 0.952 249 Q CA -0.184 55.622 55.803 0.004 0.000 0.884 249 Q CB 1.226 29.967 28.738 0.006 0.000 1.224 249 Q HN 0.575 nan 8.270 nan 0.000 0.422 250 S N 1.505 117.248 115.700 0.072 0.000 2.651 250 S HA 0.407 4.877 4.470 -0.000 0.000 0.291 250 S C -0.535 174.084 174.600 0.032 0.000 1.141 250 S CA -0.742 57.503 58.200 0.074 0.000 1.027 250 S CB 1.609 64.826 63.200 0.027 0.000 1.043 250 S HN 0.807 nan 8.310 nan 0.000 0.530 251 S N 1.058 116.768 115.700 0.017 0.000 2.655 251 S HA 0.792 5.262 4.470 -0.000 0.000 0.265 251 S C 0.878 175.477 174.600 -0.002 0.000 1.240 251 S CA 0.098 58.299 58.200 0.002 0.000 0.986 251 S CB 0.068 63.263 63.200 -0.008 0.000 0.985 251 S HN 1.705 nan 8.310 nan 0.000 0.562 252 G N 1.366 110.161 108.800 -0.009 0.000 2.562 252 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.250 252 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.250 252 G C 0.456 175.360 174.900 0.005 0.000 1.269 252 G CA 0.250 45.341 45.100 -0.015 0.000 0.919 252 G HN 0.812 nan 8.290 nan 0.000 0.574 253 R N 0.035 120.545 120.500 0.016 0.000 2.115 253 R HA 0.033 4.373 4.340 -0.000 0.000 0.230 253 R C 2.881 179.212 176.300 0.051 0.000 1.111 253 R CA 2.164 58.285 56.100 0.034 0.000 0.976 253 R CB -0.405 29.921 30.300 0.044 0.000 0.870 253 R HN 0.773 nan 8.270 nan 0.000 0.445 254 T N -2.284 112.308 114.554 0.063 0.000 3.107 254 T HA 0.077 4.427 4.350 -0.000 0.000 0.249 254 T C 1.652 176.372 174.700 0.034 0.000 1.096 254 T CA -0.135 62.003 62.100 0.063 0.000 1.012 254 T CB 0.130 69.047 68.868 0.081 0.000 0.977 254 T HN 0.110 nan 8.240 nan 0.000 0.527 255 R N 1.895 122.409 120.500 0.024 0.000 2.119 255 R HA -0.073 4.267 4.340 -0.000 0.000 0.246 255 R C -0.875 175.437 176.300 0.020 0.000 1.146 255 R CA 1.898 58.007 56.100 0.015 0.000 0.962 255 R CB -1.153 29.155 30.300 0.013 0.000 0.863 255 R HN 0.365 nan 8.270 nan 0.000 0.442 256 P HA -0.129 nan 4.420 nan 0.000 0.219 256 P C 0.874 178.199 177.300 0.041 0.000 1.146 256 P CA 0.966 64.082 63.100 0.027 0.000 0.808 256 P CB 0.029 31.743 31.700 0.022 0.000 0.779 257 L N -0.286 120.968 121.223 0.052 0.000 2.046 257 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 257 L C 1.904 178.816 176.870 0.071 0.000 1.077 257 L CA 1.937 56.825 54.840 0.079 0.000 0.747 257 L CB -1.359 40.754 42.059 0.090 0.000 0.896 257 L HN -0.048 nan 8.230 nan 0.000 0.432 258 D N -0.635 119.778 120.400 0.021 0.000 2.117 258 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 258 D C 1.826 178.137 176.300 0.019 0.000 0.982 258 D CA 1.096 55.090 54.000 -0.010 0.000 0.828 258 D CB -0.258 40.524 40.800 -0.031 0.000 0.967 258 D HN 0.285 nan 8.370 nan 0.000 0.464 259 D N 0.345 120.765 120.400 0.033 0.000 2.144 259 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 259 D C 2.019 178.368 176.300 0.081 0.000 0.984 259 D CA 0.446 54.472 54.000 0.044 0.000 0.834 259 D CB -0.087 40.733 40.800 0.032 0.000 0.955 259 D HN 0.167 nan 8.370 nan 0.000 0.465 260 R N 0.620 121.181 120.500 0.102 0.000 2.091 260 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 260 R C 2.075 178.602 176.300 0.378 0.000 1.136 260 R CA 1.467 57.656 56.100 0.148 0.000 0.959 260 R CB -0.096 30.247 30.300 0.072 0.000 0.856 260 R HN 0.094 nan 8.270 nan 0.000 0.437 261 A N 0.893 123.917 122.820 0.341 0.000 1.898 261 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 261 A C 2.136 179.782 177.584 0.104 0.000 1.181 261 A CA 1.231 53.371 52.037 0.172 0.000 0.620 261 A CB -0.415 18.440 19.000 -0.242 0.000 0.819 261 A HN 0.329 nan 8.150 nan 0.000 0.442 262 I N -0.683 119.925 120.570 0.064 0.000 2.179 262 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 262 I C 2.767 178.949 176.117 0.108 0.000 1.088 262 I CA 1.491 62.819 61.300 0.047 0.000 1.357 262 I CB -0.381 37.638 38.000 0.031 0.000 1.051 262 I HN 0.284 nan 8.210 nan 0.000 0.409 263 R N 0.009 120.596 120.500 0.145 0.000 2.096 263 R HA -0.225 4.115 4.340 -0.000 0.000 0.240 263 R C 2.370 178.792 176.300 0.202 0.000 1.139 263 R CA 2.014 58.198 56.100 0.139 0.000 0.952 263 R CB -0.659 29.718 30.300 0.129 0.000 0.854 263 R HN 0.299 nan 8.270 nan 0.000 0.436 264 F N 1.357 121.450 119.950 0.237 0.000 2.084 264 F HA -0.099 4.428 4.527 -0.000 0.000 0.296 264 F C 2.107 178.103 175.800 0.327 0.000 1.111 264 F CA 1.310 59.543 58.000 0.389 0.000 1.224 264 F CB -0.144 39.270 39.000 0.690 0.000 0.991 264 F HN -0.151 nan 8.300 nan 0.000 0.471 265 I N 0.480 121.290 120.570 0.399 0.000 2.248 265 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 265 I C 2.153 178.323 176.117 0.089 0.000 1.107 265 I CA 1.792 63.194 61.300 0.170 0.000 1.373 265 I CB -0.580 37.369 38.000 -0.084 0.000 1.055 265 I HN 0.273 nan 8.210 nan 0.000 0.418 266 E N 0.281 120.510 120.200 0.050 0.000 2.107 266 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 266 E C 2.259 178.798 176.600 -0.101 0.000 0.982 266 E CA 0.475 56.876 56.400 0.001 0.000 0.809 266 E CB -0.116 29.591 29.700 0.011 0.000 0.756 266 E HN 0.362 nan 8.360 nan 0.000 0.459 267 R N 0.163 120.541 120.500 -0.203 0.000 2.152 267 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 267 R C 0.726 176.553 176.300 -0.789 0.000 1.117 267 R CA 1.203 57.005 56.100 -0.497 0.000 0.981 267 R CB 0.087 30.016 30.300 -0.617 0.000 0.870 267 R HN 0.202 nan 8.270 nan 0.000 0.451 268 Y N 0.369 120.527 120.300 -0.236 0.000 2.607 268 Y HA 0.231 4.781 4.550 -0.000 0.000 0.266 268 Y C -0.137 175.730 175.900 -0.054 0.000 1.178 268 Y CA -0.363 57.623 58.100 -0.190 0.000 1.226 268 Y CB 0.446 38.705 38.460 -0.335 0.000 1.144 268 Y HN 0.080 nan 8.280 nan 0.000 0.528 269 Q N -0.245 119.567 119.800 0.019 0.000 2.453 269 Q HA -0.182 4.158 4.340 -0.000 0.000 0.294 269 Q C 0.842 176.910 176.000 0.114 0.000 1.295 269 Q CA 0.556 56.387 55.803 0.048 0.000 0.853 269 Q CB -1.563 27.189 28.738 0.023 0.000 1.193 269 Q HN 0.630 nan 8.270 nan 0.000 0.461 270 G N 0.934 109.846 108.800 0.186 0.000 2.594 270 G HA2 0.155 4.115 3.960 -0.000 0.000 0.243 270 G HA3 0.155 4.115 3.960 -0.000 0.000 0.243 270 G C -0.336 174.696 174.900 0.220 0.000 1.229 270 G CA -0.535 44.739 45.100 0.291 0.000 0.843 270 G HN 0.171 nan 8.290 nan 0.000 0.578 271 K N 0.901 121.412 120.400 0.186 0.000 2.219 271 K HA 0.258 4.578 4.320 -0.000 0.000 0.280 271 K C -0.775 176.014 176.600 0.315 0.000 1.104 271 K CA -0.597 55.738 56.287 0.080 0.000 0.925 271 K CB 0.117 32.456 32.500 -0.269 0.000 1.261 271 K HN 0.232 nan 8.250 nan 0.000 0.445 272 L N 4.010 125.458 121.223 0.375 0.000 2.287 272 L HA 0.303 4.643 4.340 -0.000 0.000 0.287 272 L C -0.929 176.221 176.870 0.467 0.000 1.022 272 L CA -0.221 54.876 54.840 0.427 0.000 0.814 272 L CB 1.519 43.724 42.059 0.242 0.000 1.217 272 L HN 0.517 nan 8.230 nan 0.000 0.420 273 Q N 4.165 124.230 119.800 0.442 0.000 2.368 273 Q HA 0.469 4.809 4.340 -0.000 0.000 0.256 273 Q C -1.576 174.403 176.000 -0.035 0.000 0.980 273 Q CA -0.272 55.599 55.803 0.112 0.000 0.887 273 Q CB 1.206 29.765 28.738 -0.298 0.000 1.221 273 Q HN 0.693 nan 8.270 nan 0.000 0.458 274 L N 5.861 127.071 121.223 -0.022 0.000 2.276 274 L HA 0.562 4.902 4.340 -0.000 0.000 0.286 274 L C -1.212 175.586 176.870 -0.119 0.000 1.061 274 L CA -0.086 54.720 54.840 -0.056 0.000 0.807 274 L CB 0.866 42.924 42.059 -0.002 0.000 1.177 274 L HN 0.778 nan 8.230 nan 0.000 0.429 275 I N 4.645 125.125 120.570 -0.149 0.000 2.420 275 I HA 0.284 4.454 4.170 -0.000 0.000 0.282 275 I C -0.965 175.189 176.117 0.062 0.000 1.019 275 I CA -0.586 60.652 61.300 -0.103 0.000 1.130 275 I CB 1.553 39.414 38.000 -0.231 0.000 1.262 275 I HN 0.493 nan 8.210 nan 0.000 0.454 276 D N 4.940 125.370 120.400 0.049 0.000 2.349 276 D HA 0.441 5.081 4.640 -0.000 0.000 0.232 276 D C 0.848 177.157 176.300 0.014 0.000 1.071 276 D CA -0.289 53.745 54.000 0.057 0.000 0.832 276 D CB 2.156 42.968 40.800 0.020 0.000 1.086 276 D HN 0.596 nan 8.370 nan 0.000 0.504 277 A N 3.976 126.788 122.820 -0.013 0.000 1.908 277 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 277 A C 1.760 179.300 177.584 -0.074 0.000 1.181 277 A CA 1.387 53.333 52.037 -0.151 0.000 0.627 277 A CB -0.278 18.613 19.000 -0.182 0.000 0.818 277 A HN 0.617 nan 8.150 nan 0.000 0.445 278 D N -0.774 119.606 120.400 -0.033 0.000 2.218 278 D HA -0.088 4.552 4.640 -0.000 0.000 0.204 278 D C 1.731 178.016 176.300 -0.026 0.000 0.976 278 D CA 1.077 55.061 54.000 -0.026 0.000 0.853 278 D CB -0.025 40.767 40.800 -0.012 0.000 0.939 278 D HN 0.213 nan 8.370 nan 0.000 0.481 279 K N -0.295 120.092 120.400 -0.022 0.000 2.305 279 K HA 0.157 4.477 4.320 -0.000 0.000 0.199 279 K C 1.401 177.985 176.600 -0.027 0.000 1.047 279 K CA 0.216 56.492 56.287 -0.018 0.000 0.976 279 K CB 0.090 32.587 32.500 -0.006 0.000 0.765 279 K HN 0.169 nan 8.250 nan 0.000 0.474 280 L N -0.860 120.337 121.223 -0.043 0.000 2.741 280 L HA 0.289 4.629 4.340 -0.000 0.000 0.237 280 L C 0.493 177.322 176.870 -0.068 0.000 1.178 280 L CA 0.071 54.878 54.840 -0.055 0.000 0.973 280 L CB 0.219 42.236 42.059 -0.069 0.000 1.255 280 L HN 0.297 nan 8.230 nan 0.000 0.498 281 G N -0.037 108.728 108.800 -0.059 0.000 2.140 281 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.211 281 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.211 281 G C 0.777 175.635 174.900 -0.070 0.000 1.013 281 G CA -0.208 44.855 45.100 -0.062 0.000 0.705 281 G HN 0.175 nan 8.290 nan 0.000 0.508 282 I N 0.136 120.668 120.570 -0.063 0.000 2.361 282 I HA -0.121 4.049 4.170 -0.000 0.000 0.251 282 I C 2.577 178.655 176.117 -0.064 0.000 1.133 282 I CA 1.648 62.913 61.300 -0.058 0.000 1.413 282 I CB -0.370 37.607 38.000 -0.039 0.000 1.073 282 I HN 0.273 nan 8.210 nan 0.000 0.424 283 Q N 0.346 120.115 119.800 -0.052 0.000 2.224 283 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 283 Q C 1.571 177.537 176.000 -0.056 0.000 0.970 283 Q CA 1.049 56.824 55.803 -0.046 0.000 0.865 283 Q CB -0.334 28.384 28.738 -0.034 0.000 0.922 283 Q HN 0.526 nan 8.270 nan 0.000 0.445 284 D N 0.036 120.397 120.400 -0.064 0.000 2.269 284 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 284 D C 1.936 178.177 176.300 -0.098 0.000 0.963 284 D CA 0.383 54.342 54.000 -0.070 0.000 0.864 284 D CB 0.101 40.861 40.800 -0.066 0.000 0.936 284 D HN 0.242 nan 8.370 nan 0.000 0.505 285 L N -0.601 120.538 121.223 -0.140 0.000 2.044 285 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 285 L C 0.910 177.664 176.870 -0.194 0.000 1.075 285 L CA 0.601 55.300 54.840 -0.236 0.000 0.747 285 L CB 0.085 41.889 42.059 -0.426 0.000 0.903 285 L HN -0.080 nan 8.230 nan 0.000 0.435 286 S N -2.241 113.382 115.700 -0.129 0.000 2.658 286 S HA 0.078 4.548 4.470 -0.000 0.000 0.312 286 S C 0.438 175.014 174.600 -0.040 0.000 1.006 286 S CA -0.098 58.058 58.200 -0.072 0.000 0.855 286 S CB 0.875 64.043 63.200 -0.053 0.000 1.053 286 S HN 0.281 nan 8.310 nan 0.000 0.455 287 T N 0.836 115.375 114.554 -0.026 0.000 3.085 287 T HA 0.119 4.469 4.350 -0.000 0.000 0.263 287 T C 0.676 175.373 174.700 -0.005 0.000 1.127 287 T CA 1.290 63.380 62.100 -0.017 0.000 1.103 287 T CB -0.283 68.575 68.868 -0.016 0.000 0.921 287 T HN 0.485 nan 8.240 nan 0.000 0.510 288 D N 1.653 122.058 120.400 0.008 0.000 2.320 288 D HA 0.078 4.718 4.640 -0.000 0.000 0.228 288 D C 1.924 178.257 176.300 0.055 0.000 0.978 288 D CA 1.290 55.307 54.000 0.029 0.000 0.905 288 D CB 0.089 40.911 40.800 0.036 0.000 1.051 288 D HN 0.471 nan 8.370 nan 0.000 0.471 289 V N -2.251 117.723 119.914 0.101 0.000 3.252 289 V HA 0.531 4.651 4.120 -0.000 0.000 0.320 289 V C 1.548 177.777 176.094 0.226 0.000 1.459 289 V CA 0.307 62.728 62.300 0.203 0.000 1.095 289 V CB 0.389 32.448 31.823 0.393 0.000 0.997 289 V HN 0.087 nan 8.190 nan 0.000 0.469 290 G N 0.720 109.592 108.800 0.120 0.000 2.509 290 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 290 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 290 G C 1.172 176.154 174.900 0.136 0.000 1.124 290 G CA 0.944 46.128 45.100 0.140 0.000 0.776 290 G HN 0.682 nan 8.290 nan 0.000 0.547 291 E N -0.252 119.939 120.200 -0.014 0.000 2.118 291 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 291 E C 1.649 178.227 176.600 -0.035 0.000 0.992 291 E CA 0.886 57.235 56.400 -0.085 0.000 0.804 291 E CB -0.239 29.327 29.700 -0.225 0.000 0.741 291 E HN 0.549 nan 8.360 nan 0.000 0.458 292 Y N -1.049 119.327 120.300 0.127 0.000 2.574 292 Y HA -0.075 4.475 4.550 -0.000 0.000 0.294 292 Y C 1.229 176.919 175.900 -0.349 0.000 1.142 292 Y CA 0.640 58.712 58.100 -0.046 0.000 1.314 292 Y CB -0.113 38.270 38.460 -0.129 0.000 0.991 292 Y HN 0.113 nan 8.280 nan 0.000 0.555 293 F N -3.526 116.366 119.950 -0.095 0.000 2.695 293 F HA 0.112 4.639 4.527 -0.000 0.000 0.303 293 F C 1.918 177.655 175.800 -0.105 0.000 1.091 293 F CA -0.389 57.459 58.000 -0.255 0.000 1.300 293 F CB -0.657 38.109 39.000 -0.390 0.000 1.071 293 F HN -0.015 nan 8.300 nan 0.000 0.578 294 C N 0.421 119.780 119.300 0.099 0.000 2.413 294 C HA -0.154 4.306 4.460 -0.000 0.000 0.276 294 C C 3.116 178.161 174.990 0.092 0.000 1.248 294 C CA 1.709 60.754 59.018 0.045 0.000 1.742 294 C CB -1.447 26.329 27.740 0.060 0.000 2.017 294 C HN 0.670 nan 8.230 nan 0.000 0.481 295 G N 0.206 109.083 108.800 0.129 0.000 2.404 295 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.215 295 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.215 295 G C 1.551 176.534 174.900 0.139 0.000 1.174 295 G CA 0.562 45.757 45.100 0.158 0.000 0.780 295 G HN 0.522 nan 8.290 nan 0.000 0.537 296 L N -0.308 120.978 121.223 0.104 0.000 2.042 296 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 296 L C 2.733 179.797 176.870 0.323 0.000 1.076 296 L CA 0.725 55.671 54.840 0.176 0.000 0.749 296 L CB -0.488 41.586 42.059 0.025 0.000 0.893 296 L HN 0.236 nan 8.230 nan 0.000 0.432 297 L N -0.910 120.490 121.223 0.295 0.000 2.017 297 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 297 L C 2.714 179.582 176.870 -0.004 0.000 1.073 297 L CA 1.834 56.764 54.840 0.149 0.000 0.745 297 L CB -0.788 41.295 42.059 0.039 0.000 0.894 297 L HN 0.231 nan 8.230 nan 0.000 0.432 298 H N -0.158 118.936 119.070 0.040 0.000 2.319 298 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 298 H C 2.098 177.403 175.328 -0.038 0.000 1.092 298 H CA 1.594 57.622 56.048 -0.033 0.000 1.302 298 H CB -0.370 29.350 29.762 -0.071 0.000 1.373 298 H HN 0.407 nan 8.280 nan 0.000 0.497 299 N N 0.447 119.218 118.700 0.119 0.000 2.061 299 N HA -0.146 4.594 4.740 -0.000 0.000 0.193 299 N C 2.226 177.756 175.510 0.033 0.000 1.030 299 N CA 1.367 54.456 53.050 0.064 0.000 0.856 299 N CB -0.795 37.745 38.487 0.088 0.000 1.023 299 N HN 0.289 nan 8.380 nan 0.000 0.424 300 C N -0.364 118.961 119.300 0.042 0.000 2.466 300 C HA 0.058 4.518 4.460 -0.000 0.000 0.278 300 C C 2.857 177.791 174.990 -0.092 0.000 1.288 300 C CA 0.037 59.044 59.018 -0.018 0.000 1.722 300 C CB -0.886 26.844 27.740 -0.018 0.000 2.017 300 C HN 0.219 nan 8.230 nan 0.000 0.488 301 V N 1.016 120.896 119.914 -0.057 0.000 2.427 301 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 301 V C 2.333 178.423 176.094 -0.008 0.000 1.051 301 V CA 1.646 63.919 62.300 -0.044 0.000 1.048 301 V CB -0.564 31.261 31.823 0.004 0.000 0.666 301 V HN 0.562 nan 8.190 nan 0.000 0.456 302 L N -0.320 120.891 121.223 -0.020 0.000 2.191 302 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 302 L C 2.299 179.118 176.870 -0.084 0.000 1.103 302 L CA 1.295 56.113 54.840 -0.037 0.000 0.769 302 L CB -0.689 41.315 42.059 -0.092 0.000 0.908 302 L HN 0.342 nan 8.230 nan 0.000 0.438 303 D N -0.369 119.915 120.400 -0.195 0.000 2.158 303 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 303 D C 2.215 178.206 176.300 -0.515 0.000 0.995 303 D CA 1.246 55.041 54.000 -0.342 0.000 0.846 303 D CB -0.064 40.429 40.800 -0.512 0.000 0.941 303 D HN 0.161 nan 8.370 nan 0.000 0.456 304 V N -0.000 119.574 119.914 -0.566 0.000 2.323 304 V HA -0.229 3.891 4.120 -0.000 0.000 0.244 304 V C 2.029 177.973 176.094 -0.251 0.000 1.041 304 V CA 1.269 63.285 62.300 -0.474 0.000 1.025 304 V CB -0.791 30.772 31.823 -0.433 0.000 0.656 304 V HN 0.152 nan 8.190 nan 0.000 0.451 305 Y N 1.281 121.444 120.300 -0.228 0.000 2.181 305 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 305 Y C 2.624 178.490 175.900 -0.057 0.000 1.146 305 Y CA 1.637 59.611 58.100 -0.210 0.000 1.164 305 Y CB -0.623 37.524 38.460 -0.523 0.000 0.982 305 Y HN 0.299 nan 8.280 nan 0.000 0.515 306 N N -0.013 118.730 118.700 0.071 0.000 2.120 306 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 306 N C 1.821 177.378 175.510 0.079 0.000 1.024 306 N CA 1.059 54.149 53.050 0.067 0.000 0.852 306 N CB -0.709 37.791 38.487 0.023 0.000 1.003 306 N HN 0.265 nan 8.380 nan 0.000 0.424 307 L N 1.054 122.326 121.223 0.082 0.000 2.027 307 L HA 0.035 4.375 4.340 -0.000 0.000 0.206 307 L C 2.140 179.065 176.870 0.090 0.000 1.074 307 L CA 1.404 56.312 54.840 0.114 0.000 0.745 307 L CB -1.001 41.185 42.059 0.212 0.000 0.898 307 L HN 0.137 nan 8.230 nan 0.000 0.433 308 A N -0.767 122.102 122.820 0.081 0.000 1.917 308 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 308 A C 2.255 179.900 177.584 0.102 0.000 1.182 308 A CA 2.203 54.287 52.037 0.079 0.000 0.633 308 A CB -1.023 18.013 19.000 0.059 0.000 0.819 308 A HN 0.461 nan 8.150 nan 0.000 0.448 309 L N -0.505 120.808 121.223 0.150 0.000 2.027 309 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 309 L C 2.732 179.632 176.870 0.050 0.000 1.074 309 L CA 2.124 57.030 54.840 0.109 0.000 0.745 309 L CB -0.820 41.347 42.059 0.181 0.000 0.898 309 L HN 0.337 nan 8.230 nan 0.000 0.433 310 A N -1.432 121.418 122.820 0.050 0.000 1.908 310 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 310 A C 2.233 179.844 177.584 0.044 0.000 1.181 310 A CA 2.438 54.497 52.037 0.036 0.000 0.627 310 A CB -1.233 17.794 19.000 0.046 0.000 0.818 310 A HN 0.542 nan 8.150 nan 0.000 0.445 311 T N 0.302 114.883 114.554 0.044 0.000 2.737 311 T HA 0.040 4.390 4.350 -0.000 0.000 0.265 311 T C 2.254 176.971 174.700 0.028 0.000 1.038 311 T CA 1.485 63.605 62.100 0.034 0.000 1.144 311 T CB -0.561 68.326 68.868 0.031 0.000 0.866 311 T HN 0.604 nan 8.240 nan 0.000 0.434 312 A N 1.853 124.690 122.820 0.029 0.000 1.978 312 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 312 A C 2.269 179.863 177.584 0.017 0.000 1.170 312 A CA 1.330 53.379 52.037 0.020 0.000 0.636 312 A CB -0.458 18.551 19.000 0.016 0.000 0.810 312 A HN 0.443 nan 8.150 nan 0.000 0.448 313 R N -1.638 118.875 120.500 0.021 0.000 2.317 313 R HA 0.072 4.412 4.340 -0.000 0.000 0.208 313 R C 0.241 176.571 176.300 0.051 0.000 0.914 313 R CA 0.315 56.432 56.100 0.028 0.000 1.060 313 R CB -0.065 30.241 30.300 0.010 0.000 1.015 313 R HN 0.486 nan 8.270 nan 0.000 0.498 314 N N 1.312 120.037 118.700 0.042 0.000 2.727 314 N HA -0.264 4.476 4.740 -0.000 0.000 0.249 314 N C -1.279 174.254 175.510 0.038 0.000 1.048 314 N CA 0.891 53.959 53.050 0.031 0.000 0.714 314 N CB -1.386 37.113 38.487 0.019 0.000 0.959 314 N HN 0.548 nan 8.380 nan 0.000 0.544 315 H N -1.346 117.677 119.070 -0.078 0.000 2.761 315 H HA 0.407 4.963 4.556 -0.000 0.000 0.263 315 H C -2.564 172.685 175.328 -0.130 0.000 1.292 315 H CA -1.987 53.972 56.048 -0.148 0.000 1.540 315 H CB 1.003 30.645 29.762 -0.200 0.000 1.569 315 H HN 0.013 nan 8.280 nan 0.000 0.510 316 P HA -0.083 nan 4.420 nan 0.000 0.266 316 P C 0.868 178.217 177.300 0.081 0.000 1.193 316 P CA 0.165 63.284 63.100 0.032 0.000 0.770 316 P CB 1.108 32.803 31.700 -0.008 0.000 0.836 317 L N 1.391 122.663 121.223 0.082 0.000 2.275 317 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 317 L C 1.968 178.905 176.870 0.112 0.000 1.119 317 L CA 1.798 56.691 54.840 0.089 0.000 0.790 317 L CB -0.981 41.136 42.059 0.096 0.000 0.919 317 L HN 0.498 nan 8.230 nan 0.000 0.443 318 T N -5.189 109.433 114.554 0.114 0.000 3.129 318 T HA 0.004 4.354 4.350 -0.000 0.000 0.251 318 T C 0.876 175.656 174.700 0.134 0.000 1.117 318 T CA -0.139 62.060 62.100 0.167 0.000 1.034 318 T CB -0.620 68.332 68.868 0.140 0.000 0.968 318 T HN 0.061 nan 8.240 nan 0.000 0.526 319 T N 4.262 118.819 114.554 0.005 0.000 2.831 319 T HA 0.247 4.597 4.350 -0.000 0.000 0.291 319 T C 0.044 174.743 174.700 -0.002 0.000 0.981 319 T CA -0.054 61.975 62.100 -0.120 0.000 1.174 319 T CB 0.170 68.685 68.868 -0.588 0.000 0.929 319 T HN 0.250 nan 8.240 nan 0.000 0.532 320 R N 2.259 122.829 120.500 0.116 0.000 2.673 320 R HA 0.337 4.677 4.340 -0.000 0.000 0.281 320 R C 0.927 177.342 176.300 0.190 0.000 0.991 320 R CA -0.890 55.322 56.100 0.186 0.000 0.896 320 R CB 1.806 32.166 30.300 0.101 0.000 1.201 320 R HN 0.747 nan 8.270 nan 0.000 0.457 321 R N -0.418 120.132 120.500 0.083 0.000 2.308 321 R HA 0.208 4.548 4.340 -0.000 0.000 0.202 321 R C -0.216 175.825 176.300 -0.432 0.000 0.898 321 R CA 0.507 56.439 56.100 -0.280 0.000 1.046 321 R CB 0.340 30.265 30.300 -0.625 0.000 1.026 321 R HN 0.335 nan 8.270 nan 0.000 0.512 325 K N 0.309 120.898 120.400 0.316 0.000 2.631 325 K HA 0.175 4.495 4.320 -0.000 0.000 0.200 325 K C 0.684 177.411 176.600 0.212 0.000 1.481 325 K CA 0.995 57.425 56.287 0.238 0.000 1.087 325 K CB 1.604 34.224 32.500 0.200 0.000 1.502 325 K HN -0.123 nan 8.250 nan 0.000 0.560 326 V N -2.068 118.007 119.914 0.268 0.000 3.141 326 V HA 0.822 4.942 4.120 -0.000 0.000 0.312 326 V C -1.048 175.182 176.094 0.227 0.000 1.157 326 V CA -0.869 61.573 62.300 0.236 0.000 1.041 326 V CB 1.298 33.282 31.823 0.268 0.000 1.071 326 V HN 0.084 nan 8.190 nan 0.000 0.441 327 E N 1.005 121.282 120.200 0.129 0.000 2.266 327 E HA 0.753 5.103 4.350 -0.000 0.000 0.277 327 E C -0.875 175.777 176.600 0.086 0.000 1.018 327 E CA -0.008 56.392 56.400 0.000 0.000 0.840 327 E CB 1.369 31.064 29.700 -0.007 0.000 1.082 327 E HN 1.709 nan 8.360 nan 0.000 0.395 328 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 328 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 328 Y CA 0.000 58.082 58.100 -0.029 0.000 1.940 328 Y CB 0.000 38.421 38.460 -0.065 0.000 1.050 328 Y HN 0.000 nan 8.280 nan 0.000 0.758