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 3cjt_1_K DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGDEDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGXXXX DATA SEQUENCE TGHAETTRLA LKALARHLRP GDKVLDLGTG SGVLAIAAEK LGGKALGVDI DATA SEQUENCE DPMVLPQAEA NAKRNGVRPR FLEGSLEAAL PFGPFDLLVA NLYAELHAAL DATA SEQUENCE APRYREALVP GGRALLTGIL KDRAPLVREA MAGAGFRPLE EAAEGEWVLL DATA SEQUENCE AYGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.416 176.300 0.194 0.000 1.140 1 M CA 0.000 55.456 55.300 0.260 0.000 0.988 1 M CB 0.000 32.769 32.600 0.281 0.000 1.302 2 W N 1.405 122.868 121.300 0.273 0.000 2.578 2 W HA 0.780 5.440 4.660 0.000 0.000 0.353 2 W C -0.947 175.805 176.519 0.387 0.000 1.088 2 W CA -0.386 57.133 57.345 0.291 0.000 1.235 2 W CB 1.609 31.174 29.460 0.176 0.000 1.362 2 W HN 0.375 nan 8.180 nan 0.000 0.592 3 V N 2.875 123.090 119.914 0.501 0.000 2.638 3 V HA 0.405 4.525 4.120 0.000 0.000 0.306 3 V C -1.944 174.100 176.094 -0.083 0.000 1.052 3 V CA -1.044 61.253 62.300 -0.004 0.000 0.885 3 V CB 1.576 33.024 31.823 -0.625 0.000 0.999 3 V HN 0.359 nan 8.190 nan 0.000 0.424 4 Y N 6.731 126.713 120.300 -0.530 0.000 2.369 4 Y HA 0.620 5.170 4.550 0.000 0.000 0.337 4 Y C 0.327 175.825 175.900 -0.671 0.000 0.961 4 Y CA -0.684 56.833 58.100 -0.971 0.000 1.186 4 Y CB 0.904 38.593 38.460 -1.285 0.000 1.139 4 Y HN 0.582 nan 8.280 nan 0.000 0.494 5 R N 6.524 126.441 120.500 -0.971 0.000 2.265 5 R HA 0.604 4.944 4.340 0.000 0.000 0.319 5 R C -1.470 174.411 176.300 -0.698 0.000 1.006 5 R CA -0.573 55.055 56.100 -0.787 0.000 0.880 5 R CB 0.971 30.824 30.300 -0.746 0.000 1.077 5 R HN 0.640 nan 8.270 nan 0.000 0.454 6 L N 2.734 123.701 121.223 -0.428 0.000 2.381 6 L HA 0.415 4.755 4.340 0.000 0.000 0.274 6 L C -0.041 176.746 176.870 -0.140 0.000 0.988 6 L CA -0.786 53.871 54.840 -0.305 0.000 0.824 6 L CB 2.032 43.940 42.059 -0.251 0.000 1.263 6 L HN 0.346 nan 8.230 nan 0.000 0.410 7 K N 2.102 122.433 120.400 -0.114 0.000 2.401 7 K HA 0.538 4.858 4.320 0.000 0.000 0.278 7 K C 0.214 176.788 176.600 -0.043 0.000 1.018 7 K CA 0.502 56.752 56.287 -0.061 0.000 0.981 7 K CB 0.964 33.431 32.500 -0.055 0.000 0.933 7 K HN 0.873 nan 8.250 nan 0.000 0.477 8 G N 1.384 110.166 108.800 -0.029 0.000 2.742 8 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 8 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 8 G C -0.206 174.686 174.900 -0.015 0.000 1.220 8 G CA -0.565 44.523 45.100 -0.020 0.000 0.783 8 G HN 0.639 nan 8.290 nan 0.000 0.646 9 T N 0.138 114.686 114.554 -0.010 0.000 2.802 9 T HA 0.455 4.805 4.350 0.000 0.000 0.305 9 T C 2.057 176.762 174.700 0.009 0.000 1.053 9 T CA 0.203 62.300 62.100 -0.004 0.000 1.058 9 T CB 0.924 69.790 68.868 -0.003 0.000 0.988 9 T HN 0.816 nan 8.240 nan 0.000 0.539 10 L N 0.395 121.632 121.223 0.023 0.000 2.079 10 L HA -0.107 4.232 4.340 0.000 0.000 0.210 10 L C 3.109 179.997 176.870 0.031 0.000 1.081 10 L CA 1.577 56.440 54.840 0.039 0.000 0.752 10 L CB -0.573 41.522 42.059 0.060 0.000 0.896 10 L HN 0.782 nan 8.230 nan 0.000 0.433 11 E N -0.094 120.119 120.200 0.023 0.000 2.150 11 E HA -0.198 4.152 4.350 0.000 0.000 0.193 11 E C 2.244 178.852 176.600 0.014 0.000 0.985 11 E CA 1.238 57.648 56.400 0.018 0.000 0.814 11 E CB -0.062 29.646 29.700 0.013 0.000 0.752 11 E HN 0.534 nan 8.360 nan 0.000 0.466 12 A N 1.215 124.042 122.820 0.010 0.000 1.898 12 A HA -0.030 4.290 4.320 0.000 0.000 0.214 12 A C 2.023 179.613 177.584 0.010 0.000 1.183 12 A CA 0.614 52.656 52.037 0.008 0.000 0.622 12 A CB -0.348 18.654 19.000 0.003 0.000 0.824 12 A HN 0.121 nan 8.150 nan 0.000 0.444 13 L N 0.196 121.424 121.223 0.008 0.000 2.672 13 L HA 0.016 4.356 4.340 0.000 0.000 0.236 13 L C 1.409 178.283 176.870 0.006 0.000 1.186 13 L CA 0.144 54.986 54.840 0.003 0.000 0.977 13 L CB -0.322 41.731 42.059 -0.009 0.000 1.203 13 L HN 0.380 nan 8.230 nan 0.000 0.448 14 D N 1.374 121.784 120.400 0.016 0.000 2.133 14 D HA -0.172 4.468 4.640 0.000 0.000 0.195 14 D C -0.501 175.812 176.300 0.022 0.000 0.997 14 D CA 1.493 55.507 54.000 0.023 0.000 0.840 14 D CB -0.351 40.463 40.800 0.022 0.000 0.947 14 D HN 0.180 nan 8.370 nan 0.000 0.452 15 P HA -0.052 nan 4.420 nan 0.000 0.219 15 P C 1.481 178.800 177.300 0.032 0.000 1.146 15 P CA 1.052 64.171 63.100 0.033 0.000 0.808 15 P CB -0.213 31.511 31.700 0.041 0.000 0.779 16 I N -6.010 114.554 120.570 -0.009 0.000 3.941 16 I HA 0.093 4.263 4.170 0.000 0.000 0.321 16 I C 1.702 177.713 176.117 -0.176 0.000 1.284 16 I CA 0.280 61.514 61.300 -0.110 0.000 1.226 16 I CB -0.578 37.284 38.000 -0.230 0.000 1.045 16 I HN -0.228 nan 8.210 nan 0.000 0.420 17 L N 1.495 122.689 121.223 -0.048 0.000 2.046 17 L HA -0.032 4.308 4.340 0.000 0.000 0.208 17 L C -0.154 176.818 176.870 0.171 0.000 1.077 17 L CA 1.596 56.458 54.840 0.037 0.000 0.747 17 L CB -2.067 40.057 42.059 0.109 0.000 0.896 17 L HN 0.262 nan 8.230 nan 0.000 0.432 18 P HA -0.095 nan 4.420 nan 0.000 0.222 18 P C 1.516 178.929 177.300 0.189 0.000 1.147 18 P CA 1.402 64.621 63.100 0.200 0.000 0.790 18 P CB -0.150 31.607 31.700 0.094 0.000 0.780 19 G N -0.261 108.608 108.800 0.115 0.000 2.421 19 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 19 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 19 G C 1.402 176.399 174.900 0.161 0.000 1.143 19 G CA 0.341 45.534 45.100 0.154 0.000 0.784 19 G HN 0.226 nan 8.290 nan 0.000 0.541 20 L N -0.790 120.452 121.223 0.032 0.000 2.046 20 L HA 0.054 4.394 4.340 0.000 0.000 0.208 20 L C 2.595 179.460 176.870 -0.009 0.000 1.077 20 L CA 0.805 55.694 54.840 0.080 0.000 0.747 20 L CB -0.431 41.587 42.059 -0.067 0.000 0.896 20 L HN 0.126 nan 8.230 nan 0.000 0.432 21 F N 0.031 119.991 119.950 0.016 0.000 2.234 21 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 21 F C 2.290 178.106 175.800 0.026 0.000 1.087 21 F CA 1.167 59.153 58.000 -0.025 0.000 1.340 21 F CB -0.218 38.767 39.000 -0.026 0.000 1.031 21 F HN 0.119 nan 8.300 nan 0.000 0.500 22 D N -0.506 120.035 120.400 0.234 0.000 2.277 22 D HA -0.052 4.588 4.640 0.000 0.000 0.208 22 D C 2.398 178.810 176.300 0.186 0.000 0.962 22 D CA 1.089 55.196 54.000 0.179 0.000 0.865 22 D CB -0.379 40.514 40.800 0.156 0.000 0.939 22 D HN 0.339 nan 8.370 nan 0.000 0.510 23 G N -0.296 108.657 108.800 0.255 0.000 2.551 23 G HA2 0.168 4.128 3.960 0.000 0.000 0.216 23 G HA3 0.168 4.128 3.960 0.000 0.000 0.216 23 G C 1.170 176.333 174.900 0.438 0.000 1.137 23 G CA 0.699 46.001 45.100 0.337 0.000 0.798 23 G HN 0.421 nan 8.290 nan 0.000 0.536 24 G N -1.618 107.365 108.800 0.305 0.000 2.321 24 G HA2 0.270 4.230 3.960 0.000 0.000 0.174 24 G HA3 0.270 4.230 3.960 0.000 0.000 0.174 24 G C 0.335 175.012 174.900 -0.371 0.000 1.008 24 G CA 0.063 45.246 45.100 0.138 0.000 0.739 24 G HN 1.064 nan 8.290 nan 0.000 0.502 25 A N 0.521 122.773 122.820 -0.947 0.000 2.511 25 A HA 0.628 4.948 4.320 0.000 0.000 0.242 25 A C 1.258 178.481 177.584 -0.602 0.000 1.069 25 A CA 0.420 51.646 52.037 -1.351 0.000 0.763 25 A CB 0.203 18.360 19.000 -1.406 0.000 1.001 25 A HN 0.347 nan 8.150 nan 0.000 0.498 26 R N 1.468 121.742 120.500 -0.376 0.000 2.437 26 R HA 0.276 4.616 4.340 0.000 0.000 0.257 26 R C 0.466 176.763 176.300 -0.004 0.000 0.927 26 R CA 0.680 56.727 56.100 -0.088 0.000 1.078 26 R CB 0.808 31.072 30.300 -0.060 0.000 1.161 26 R HN 0.948 nan 8.270 nan 0.000 0.529 27 G N 0.725 109.484 108.800 -0.068 0.000 2.404 27 G HA2 0.338 4.298 3.960 0.000 0.000 0.298 27 G HA3 0.338 4.298 3.960 0.000 0.000 0.298 27 G C -1.667 173.307 174.900 0.125 0.000 1.577 27 G CA -0.822 44.326 45.100 0.080 0.000 0.847 27 G HN -0.039 nan 8.290 nan 0.000 0.598 28 L N 0.393 121.744 121.223 0.214 0.000 2.365 28 L HA 0.749 5.089 4.340 0.000 0.000 0.273 28 L C -1.194 175.907 176.870 0.385 0.000 1.000 28 L CA -0.843 54.155 54.840 0.263 0.000 0.819 28 L CB 2.579 44.756 42.059 0.197 0.000 1.284 28 L HN 0.603 nan 8.230 nan 0.000 0.418 29 W N 3.675 125.107 121.300 0.220 0.000 2.647 29 W HA 0.344 5.004 4.660 -0.000 0.000 0.328 29 W C -0.639 175.913 176.519 0.056 0.000 1.018 29 W CA -1.000 56.434 57.345 0.147 0.000 1.245 29 W CB 1.382 30.985 29.460 0.237 0.000 1.356 29 W HN 0.463 nan 8.180 nan 0.000 0.443 30 E N 5.346 125.674 120.200 0.215 0.000 2.223 30 E HA 0.301 4.651 4.350 0.000 0.000 0.282 30 E C -0.405 175.981 176.600 -0.356 0.000 1.046 30 E CA -0.079 56.291 56.400 -0.049 0.000 0.857 30 E CB 0.585 30.306 29.700 0.035 0.000 1.055 30 E HN 0.424 nan 8.360 nan 0.000 0.409 31 R N 4.077 124.246 120.500 -0.552 0.000 2.500 31 R HA 0.120 4.460 4.340 0.000 0.000 0.299 31 R C -0.945 175.112 176.300 -0.405 0.000 1.038 31 R CA -0.789 54.883 56.100 -0.713 0.000 0.903 31 R CB 1.338 30.802 30.300 -1.394 0.000 1.177 31 R HN 0.500 nan 8.270 nan 0.000 0.455 32 E N 1.461 121.508 120.200 -0.256 0.000 2.246 32 E HA -0.230 4.120 4.350 0.000 0.000 0.173 32 E C 0.748 177.280 176.600 -0.113 0.000 1.532 32 E CA 1.468 57.774 56.400 -0.157 0.000 0.672 32 E CB -1.139 28.469 29.700 -0.152 0.000 1.078 32 E HN 1.142 nan 8.360 nan 0.000 0.338 33 G N 0.734 109.482 108.800 -0.087 0.000 2.168 33 G HA2 -0.345 3.615 3.960 0.000 0.000 0.257 33 G HA3 -0.345 3.615 3.960 0.000 0.000 0.257 33 G C 0.095 174.968 174.900 -0.045 0.000 0.997 33 G CA 0.934 46.001 45.100 -0.055 0.000 0.708 33 G HN 0.434 nan 8.290 nan 0.000 0.520 34 E N -1.486 118.679 120.200 -0.058 0.000 2.343 34 E HA 0.586 4.936 4.350 0.000 0.000 0.270 34 E C -0.680 175.934 176.600 0.023 0.000 0.895 34 E CA -0.992 55.410 56.400 0.004 0.000 0.767 34 E CB 2.735 32.497 29.700 0.104 0.000 1.248 34 E HN 0.079 nan 8.360 nan 0.000 0.440 35 V N 1.990 121.947 119.914 0.071 0.000 2.398 35 V HA 0.272 4.392 4.120 0.000 0.000 0.286 35 V C -1.155 175.068 176.094 0.215 0.000 1.026 35 V CA -0.609 61.753 62.300 0.105 0.000 0.868 35 V CB 0.621 32.470 31.823 0.042 0.000 0.982 35 V HN 0.585 nan 8.190 nan 0.000 0.443 36 W N 3.682 124.909 121.300 -0.123 0.000 2.278 36 W HA 0.730 5.390 4.660 0.000 0.000 0.317 36 W C 0.171 176.605 176.519 -0.141 0.000 1.030 36 W CA -0.963 56.259 57.345 -0.205 0.000 1.334 36 W CB 1.459 30.791 29.460 -0.212 0.000 1.215 36 W HN 0.616 nan 8.180 nan 0.000 0.405 37 A N 4.391 127.187 122.820 -0.040 0.000 2.276 37 A HA 0.762 5.082 4.320 0.000 0.000 0.316 37 A C -1.383 176.214 177.584 0.022 0.000 1.229 37 A CA -0.494 51.564 52.037 0.035 0.000 0.851 37 A CB 0.156 19.252 19.000 0.160 0.000 1.165 37 A HN 0.383 nan 8.150 nan 0.000 0.513 38 F N 2.262 122.263 119.950 0.085 0.000 2.385 38 F HA 0.598 5.125 4.527 -0.000 0.000 0.360 38 F C -0.487 175.339 175.800 0.043 0.000 1.122 38 F CA -0.075 58.031 58.000 0.177 0.000 1.090 38 F CB 1.110 40.166 39.000 0.094 0.000 1.150 38 F HN 0.441 nan 8.300 nan 0.000 0.472 39 F N 3.667 123.851 119.950 0.391 0.000 2.546 39 F HA 0.436 4.963 4.527 0.000 0.000 0.320 39 F C -1.615 174.348 175.800 0.273 0.000 1.076 39 F CA -2.520 55.656 58.000 0.292 0.000 0.928 39 F CB 1.318 40.510 39.000 0.320 0.000 1.189 39 F HN 0.222 nan 8.300 nan 0.000 0.465 40 P HA -0.095 nan 4.420 nan 0.000 0.217 40 P C -0.452 177.005 177.300 0.261 0.000 1.148 40 P CA 1.583 64.836 63.100 0.256 0.000 0.834 40 P CB 0.295 32.089 31.700 0.155 0.000 0.783 41 A N -3.166 119.729 122.820 0.126 0.000 2.612 41 A HA 0.583 4.903 4.320 0.000 0.000 0.293 41 A C -3.026 174.147 177.584 -0.685 0.000 1.075 41 A CA -1.601 50.293 52.037 -0.239 0.000 0.680 41 A CB 0.321 19.163 19.000 -0.263 0.000 1.279 41 A HN -0.276 nan 8.150 nan 0.000 0.411 42 P HA 0.315 nan 4.420 nan 0.000 0.264 42 P C -0.248 176.312 177.300 -1.233 0.000 1.193 42 P CA 0.192 61.927 63.100 -2.275 0.000 0.763 42 P CB 0.580 30.870 31.700 -2.350 0.000 0.810 43 V N -0.223 119.101 119.914 -0.982 0.000 3.046 43 V HA 0.497 4.617 4.120 0.000 0.000 0.316 43 V C -0.049 175.884 176.094 -0.268 0.000 1.104 43 V CA -0.949 61.079 62.300 -0.453 0.000 1.006 43 V CB 2.166 33.828 31.823 -0.269 0.000 1.058 43 V HN 0.311 nan 8.190 nan 0.000 0.440 44 D N 2.226 122.517 120.400 -0.182 0.000 2.359 44 D HA 0.357 4.997 4.640 0.000 0.000 0.250 44 D C -0.787 175.445 176.300 -0.113 0.000 1.264 44 D CA 0.260 54.191 54.000 -0.116 0.000 0.911 44 D CB 0.407 41.144 40.800 -0.106 0.000 1.056 44 D HN 0.521 nan 8.370 nan 0.000 0.499 45 L N 5.385 126.535 121.223 -0.121 0.000 2.346 45 L HA 0.374 4.714 4.340 0.000 0.000 0.276 45 L C -1.824 174.904 176.870 -0.237 0.000 1.006 45 L CA -1.740 52.988 54.840 -0.187 0.000 0.817 45 L CB 2.176 44.136 42.059 -0.165 0.000 1.272 45 L HN 0.213 nan 8.230 nan 0.000 0.421 46 P HA 0.194 nan 4.420 nan 0.000 0.227 46 P C -0.111 176.955 177.300 -0.391 0.000 1.801 46 P CA 0.104 62.971 63.100 -0.388 0.000 0.971 46 P CB -0.171 31.311 31.700 -0.363 0.000 1.653 47 Y N 0.052 120.406 120.300 0.090 0.000 2.449 47 Y HA 0.158 4.708 4.550 0.000 0.000 0.254 47 Y C 1.105 177.039 175.900 0.056 0.000 1.140 47 Y CA -0.215 57.946 58.100 0.102 0.000 1.272 47 Y CB 0.410 38.974 38.460 0.174 0.000 1.114 47 Y HN -0.045 nan 8.280 nan 0.000 0.525 48 E N -0.863 119.426 120.200 0.148 0.000 4.146 48 E HA -0.114 4.236 4.350 0.000 0.000 0.348 48 E C 0.672 177.220 176.600 -0.087 0.000 0.708 48 E CA 0.634 57.052 56.400 0.029 0.000 1.394 48 E CB -1.490 28.218 29.700 0.012 0.000 1.727 48 E HN 0.554 nan 8.360 nan 0.000 0.393 49 G N 0.073 108.760 108.800 -0.188 0.000 2.508 49 G HA2 0.547 4.507 3.960 0.000 0.000 0.278 49 G HA3 0.547 4.507 3.960 0.000 0.000 0.278 49 G C -0.106 174.449 174.900 -0.575 0.000 1.389 49 G CA 0.041 44.682 45.100 -0.765 0.000 1.050 49 G HN 0.022 nan 8.290 nan 0.000 0.522 50 V N -0.891 118.531 119.914 -0.821 0.000 2.841 50 V HA 0.454 4.574 4.120 0.000 0.000 0.310 50 V C -1.504 174.337 176.094 -0.422 0.000 1.090 50 V CA -0.551 61.502 62.300 -0.412 0.000 0.930 50 V CB 2.202 33.830 31.823 -0.326 0.000 1.014 50 V HN 0.723 nan 8.190 nan 0.000 0.425 51 W N 2.695 124.009 121.300 0.024 0.000 2.417 51 W HA 0.655 5.315 4.660 0.000 0.000 0.315 51 W C 0.186 176.850 176.519 0.242 0.000 1.045 51 W CA -0.241 57.194 57.345 0.151 0.000 1.221 51 W CB 1.362 30.889 29.460 0.111 0.000 1.309 51 W HN 0.456 nan 8.180 nan 0.000 0.453 52 E N 1.741 122.206 120.200 0.441 0.000 2.288 52 E HA 0.168 4.518 4.350 0.000 0.000 0.268 52 E C -1.185 175.302 176.600 -0.189 0.000 0.885 52 E CA -1.158 55.320 56.400 0.130 0.000 0.767 52 E CB 2.721 32.334 29.700 -0.144 0.000 1.220 52 E HN 0.389 nan 8.360 nan 0.000 0.427 53 E N 2.156 121.887 120.200 -0.782 0.000 2.167 53 E HA 0.174 4.524 4.350 0.000 0.000 0.284 53 E C -0.544 175.787 176.600 -0.447 0.000 1.016 53 E CA -0.528 55.139 56.400 -1.221 0.000 0.817 53 E CB 1.397 30.215 29.700 -1.470 0.000 1.080 53 E HN 0.310 nan 8.360 nan 0.000 0.397 54 V N 3.666 123.444 119.914 -0.226 0.000 2.572 54 V HA 0.435 4.555 4.120 0.000 0.000 0.291 54 V C 0.322 176.455 176.094 0.065 0.000 1.039 54 V CA 0.183 62.527 62.300 0.072 0.000 1.055 54 V CB 0.779 32.806 31.823 0.341 0.000 0.969 54 V HN 0.683 nan 8.190 nan 0.000 0.482 55 G N 4.335 113.199 108.800 0.107 0.000 2.333 55 G HA2 0.311 4.271 3.960 0.000 0.000 0.290 55 G HA3 0.311 4.271 3.960 0.000 0.000 0.290 55 G C 0.216 175.202 174.900 0.142 0.000 1.150 55 G CA -0.256 44.892 45.100 0.082 0.000 0.895 55 G HN 0.853 nan 8.290 nan 0.000 0.444 56 D N 1.417 121.849 120.400 0.053 0.000 2.305 56 D HA -0.077 4.563 4.640 0.000 0.000 0.206 56 D C 1.871 177.919 176.300 -0.420 0.000 0.974 56 D CA 0.276 54.202 54.000 -0.123 0.000 0.871 56 D CB 0.318 41.035 40.800 -0.139 0.000 0.947 56 D HN 0.691 nan 8.370 nan 0.000 0.516 57 E N 0.991 121.065 120.200 -0.209 0.000 2.114 57 E HA -0.218 4.132 4.350 0.000 0.000 0.199 57 E C 0.959 177.438 176.600 -0.203 0.000 1.008 57 E CA 1.183 57.458 56.400 -0.208 0.000 0.810 57 E CB 0.249 29.882 29.700 -0.111 0.000 0.739 57 E HN 0.145 nan 8.360 nan 0.000 0.456 58 D N -0.311 120.031 120.400 -0.097 0.000 2.149 58 D HA -0.137 4.503 4.640 0.000 0.000 0.201 58 D C 1.811 178.140 176.300 0.048 0.000 0.972 58 D CA 1.120 55.116 54.000 -0.008 0.000 0.835 58 D CB -0.542 40.303 40.800 0.076 0.000 0.966 58 D HN 0.556 nan 8.370 nan 0.000 0.476 59 W N 1.494 122.813 121.300 0.032 0.000 2.523 59 W HA 0.210 4.870 4.660 -0.000 0.000 0.278 59 W C 0.579 177.153 176.519 0.092 0.000 1.236 59 W CA -0.070 57.295 57.345 0.032 0.000 1.306 59 W CB -0.549 28.905 29.460 -0.010 0.000 1.101 59 W HN -0.189 nan 8.180 nan 0.000 0.577 60 L N 2.915 123.744 121.223 -0.657 0.000 2.454 60 L HA 0.323 4.663 4.340 0.000 0.000 0.284 60 L C 0.816 177.564 176.870 -0.203 0.000 1.139 60 L CA 0.626 55.215 54.840 -0.418 0.000 0.911 60 L CB -1.389 40.233 42.059 -0.728 0.000 1.262 60 L HN 0.310 nan 8.230 nan 0.000 0.453 61 E N 2.588 122.749 120.200 -0.066 0.000 4.156 61 E HA -0.220 4.130 4.350 0.000 0.000 0.158 61 E C 1.105 177.670 176.600 -0.058 0.000 1.861 61 E CA 0.456 56.772 56.400 -0.139 0.000 0.926 61 E CB -0.501 29.008 29.700 -0.319 0.000 1.062 61 E HN 1.609 nan 8.360 nan 0.000 0.347 62 A N 3.980 126.828 122.820 0.046 0.000 2.084 62 A HA -0.193 4.127 4.320 0.000 0.000 0.221 62 A C 1.476 179.153 177.584 0.155 0.000 1.161 62 A CA 1.673 53.761 52.037 0.086 0.000 0.653 62 A CB -0.587 18.479 19.000 0.110 0.000 0.802 62 A HN 0.865 nan 8.150 nan 0.000 0.457 63 W N 0.619 121.945 121.300 0.044 0.000 2.407 63 W HA -0.081 4.579 4.660 -0.000 0.000 0.305 63 W C 2.144 178.684 176.519 0.035 0.000 1.196 63 W CA 1.546 58.939 57.345 0.079 0.000 1.311 63 W CB -0.307 29.271 29.460 0.197 0.000 1.135 63 W HN 0.229 nan 8.180 nan 0.000 0.514 64 R N 0.342 120.591 120.500 -0.418 0.000 2.148 64 R HA -0.109 4.231 4.340 0.000 0.000 0.227 64 R C 2.329 178.410 176.300 -0.364 0.000 1.103 64 R CA 1.700 57.388 56.100 -0.688 0.000 0.983 64 R CB -0.479 29.208 30.300 -1.022 0.000 0.874 64 R HN 0.374 nan 8.270 nan 0.000 0.451 65 R N 0.379 120.736 120.500 -0.238 0.000 2.148 65 R HA -0.063 4.277 4.340 0.000 0.000 0.227 65 R C 0.633 176.934 176.300 0.001 0.000 1.103 65 R CA 1.595 57.627 56.100 -0.115 0.000 0.983 65 R CB -0.097 30.154 30.300 -0.082 0.000 0.874 65 R HN 0.073 nan 8.270 nan 0.000 0.451 66 D N 0.744 121.146 120.400 0.003 0.000 2.367 66 D HA 0.150 4.790 4.640 0.000 0.000 0.207 66 D C 0.437 176.781 176.300 0.073 0.000 1.034 66 D CA 0.165 54.194 54.000 0.047 0.000 0.861 66 D CB 0.211 41.044 40.800 0.054 0.000 0.943 66 D HN 0.161 nan 8.370 nan 0.000 0.515 67 L N 0.808 122.075 121.223 0.073 0.000 2.426 67 L HA 0.237 4.577 4.340 0.000 0.000 0.271 67 L C 0.437 177.468 176.870 0.269 0.000 1.169 67 L CA 0.322 55.234 54.840 0.121 0.000 0.836 67 L CB 0.472 42.560 42.059 0.048 0.000 1.112 67 L HN -0.353 nan 8.230 nan 0.000 0.465 68 K N 2.379 122.873 120.400 0.157 0.000 2.508 68 K HA 0.472 4.792 4.320 0.000 0.000 0.260 68 K C -2.510 173.960 176.600 -0.217 0.000 0.949 68 K CA -1.651 54.616 56.287 -0.034 0.000 0.834 68 K CB 2.000 34.484 32.500 -0.026 0.000 1.365 68 K HN 0.212 nan 8.250 nan 0.000 0.437 69 P HA -0.032 nan 4.420 nan 0.000 0.266 69 P C -1.537 175.633 177.300 -0.217 0.000 1.186 69 P CA 0.058 62.901 63.100 -0.427 0.000 0.767 69 P CB 0.499 31.924 31.700 -0.458 0.000 0.820 70 A N 3.255 125.960 122.820 -0.192 0.000 2.357 70 A HA 0.454 4.774 4.320 0.000 0.000 0.295 70 A C -0.531 176.979 177.584 -0.122 0.000 1.121 70 A CA -0.703 51.264 52.037 -0.116 0.000 0.742 70 A CB 0.418 19.377 19.000 -0.068 0.000 1.181 70 A HN 0.485 nan 8.150 nan 0.000 0.454 71 L N 1.846 123.018 121.223 -0.086 0.000 2.455 71 L HA 0.391 4.731 4.340 0.000 0.000 0.272 71 L C 0.739 177.595 176.870 -0.024 0.000 1.174 71 L CA 0.212 55.017 54.840 -0.058 0.000 0.869 71 L CB 1.298 43.344 42.059 -0.023 0.000 1.130 71 L HN 0.844 nan 8.230 nan 0.000 0.474 72 A N 5.708 128.534 122.820 0.010 0.000 3.127 72 A HA 0.523 4.843 4.320 0.000 0.000 0.319 72 A C -2.530 175.130 177.584 0.127 0.000 1.104 72 A CA -1.227 50.843 52.037 0.055 0.000 0.802 72 A CB 0.233 19.255 19.000 0.038 0.000 1.193 72 A HN 0.364 nan 8.150 nan 0.000 0.479 73 P HA 0.093 nan 4.420 nan 0.000 0.265 73 P C -1.907 175.398 177.300 0.007 0.000 1.187 73 P CA -0.724 62.382 63.100 0.010 0.000 0.766 73 P CB 0.518 32.214 31.700 -0.006 0.000 0.820 74 P HA 0.028 nan 4.420 nan 0.000 0.249 74 P C -0.435 176.617 177.300 -0.413 0.000 1.241 74 P CA 0.648 63.544 63.100 -0.342 0.000 0.781 74 P CB 0.020 31.420 31.700 -0.499 0.000 1.088 75 F N -0.645 119.273 119.950 -0.054 0.000 2.509 75 F HA 0.490 5.017 4.527 0.000 0.000 0.334 75 F C 0.543 176.249 175.800 -0.157 0.000 1.060 75 F CA -1.318 56.625 58.000 -0.095 0.000 0.997 75 F CB 1.098 40.041 39.000 -0.095 0.000 1.271 75 F HN -0.387 nan 8.300 nan 0.000 0.488 76 V N 2.376 122.256 119.914 -0.057 0.000 2.588 76 V HA 0.588 4.708 4.120 0.000 0.000 0.304 76 V C -1.250 174.678 176.094 -0.275 0.000 1.042 76 V CA -0.753 61.376 62.300 -0.285 0.000 0.877 76 V CB 1.905 33.304 31.823 -0.707 0.000 0.996 76 V HN 0.523 nan 8.190 nan 0.000 0.425 77 V N 8.236 128.017 119.914 -0.222 0.000 2.406 77 V HA 0.457 4.577 4.120 0.000 0.000 0.272 77 V C 0.032 176.003 176.094 -0.205 0.000 1.043 77 V CA -0.249 61.939 62.300 -0.186 0.000 0.915 77 V CB 1.048 32.794 31.823 -0.129 0.000 0.988 77 V HN 0.680 nan 8.190 nan 0.000 0.466 78 L N 4.149 125.257 121.223 -0.192 0.000 2.346 78 L HA 0.796 5.136 4.340 0.000 0.000 0.274 78 L C 0.471 177.205 176.870 -0.227 0.000 1.007 78 L CA -0.642 54.125 54.840 -0.120 0.000 0.818 78 L CB 1.912 43.882 42.059 -0.149 0.000 1.284 78 L HN 0.695 nan 8.230 nan 0.000 0.424 79 A N 3.288 125.839 122.820 -0.449 0.000 2.351 79 A HA 0.474 4.794 4.320 0.000 0.000 0.257 79 A C -1.844 175.143 177.584 -0.995 0.000 1.087 79 A CA -1.187 50.159 52.037 -1.151 0.000 0.798 79 A CB 0.164 17.708 19.000 -2.426 0.000 1.033 79 A HN 0.614 nan 8.150 nan 0.000 0.488 80 P HA -0.154 nan 4.420 nan 0.000 0.218 80 P C 0.949 178.134 177.300 -0.191 0.000 1.148 80 P CA 1.903 64.818 63.100 -0.309 0.000 0.822 80 P CB -0.066 31.571 31.700 -0.105 0.000 0.784 81 W N -1.610 119.588 121.300 -0.170 0.000 2.937 81 W HA 0.109 4.769 4.660 -0.000 0.000 0.245 81 W C 0.284 176.777 176.519 -0.044 0.000 1.306 81 W CA -0.273 56.999 57.345 -0.120 0.000 1.470 81 W CB -2.122 27.244 29.460 -0.157 0.000 1.132 81 W HN -0.003 nan 8.180 nan 0.000 0.675 82 H N 1.253 120.162 119.070 -0.269 0.000 2.964 82 H HA 0.068 4.624 4.556 0.000 0.000 0.328 82 H C 0.468 175.836 175.328 0.067 0.000 1.030 82 H CA 0.657 56.654 56.048 -0.084 0.000 1.445 82 H CB 0.956 30.608 29.762 -0.184 0.000 1.449 82 H HN -0.140 nan 8.280 nan 0.000 0.581 83 T N 4.005 118.717 114.554 0.262 0.000 3.330 83 T HA -0.049 4.301 4.350 0.000 0.000 0.249 83 T C 0.059 174.859 174.700 0.166 0.000 0.980 83 T CA -0.281 61.924 62.100 0.175 0.000 0.920 83 T CB -0.554 68.394 68.868 0.133 0.000 1.065 83 T HN 0.448 nan 8.240 nan 0.000 0.588 84 W N 1.928 123.235 121.300 0.012 0.000 2.202 84 W HA 0.293 4.953 4.660 0.000 0.000 0.332 84 W C 0.216 176.728 176.519 -0.012 0.000 1.263 84 W CA -0.356 56.974 57.345 -0.024 0.000 1.223 84 W CB 0.608 30.035 29.460 -0.056 0.000 1.128 84 W HN 0.176 nan 8.180 nan 0.000 0.573 85 E N 3.139 122.666 120.200 -1.122 0.000 3.254 85 E HA 0.224 4.574 4.350 0.000 0.000 0.184 85 E C 0.574 176.482 176.600 -1.154 0.000 0.967 85 E CA -0.281 55.549 56.400 -0.949 0.000 1.311 85 E CB 0.519 29.960 29.700 -0.431 0.000 1.071 85 E HN 0.529 nan 8.360 nan 0.000 0.456 86 G N 0.014 107.580 108.800 -2.055 0.000 2.940 86 G HA2 0.515 4.475 3.960 0.000 0.000 0.164 86 G HA3 0.515 4.475 3.960 0.000 0.000 0.164 86 G C 0.630 175.345 174.900 -0.309 0.000 1.326 86 G CA 0.155 44.733 45.100 -0.869 0.000 1.020 86 G HN 0.150 nan 8.290 nan 0.000 0.586 87 A N -1.166 121.696 122.820 0.070 0.000 2.085 87 A HA 0.414 4.734 4.320 0.000 0.000 0.208 87 A C 0.990 178.703 177.584 0.214 0.000 1.191 87 A CA 0.475 52.581 52.037 0.116 0.000 0.799 87 A CB -0.104 18.928 19.000 0.053 0.000 0.877 87 A HN 0.487 nan 8.150 nan 0.000 0.473 88 E N -0.269 120.139 120.200 0.346 0.000 2.409 88 E HA 0.312 4.662 4.350 0.000 0.000 0.257 88 E C -0.482 176.200 176.600 0.137 0.000 1.150 88 E CA 0.060 56.557 56.400 0.161 0.000 0.942 88 E CB 0.414 30.162 29.700 0.081 0.000 0.979 88 E HN 0.398 nan 8.360 nan 0.000 0.447 89 I N 4.136 124.699 120.570 -0.012 0.000 2.436 89 I HA 0.130 4.300 4.170 0.000 0.000 0.289 89 I C -1.914 174.261 176.117 0.097 0.000 1.083 89 I CA -1.860 59.462 61.300 0.037 0.000 1.372 89 I CB 0.362 38.321 38.000 -0.069 0.000 1.408 89 I HN 0.202 nan 8.210 nan 0.000 0.516 90 P HA 0.166 nan 4.420 nan 0.000 0.275 90 P C -0.905 176.410 177.300 0.025 0.000 1.227 90 P CA -0.351 62.719 63.100 -0.049 0.000 0.781 90 P CB 1.419 33.140 31.700 0.035 0.000 0.906 91 L N 4.037 125.226 121.223 -0.057 0.000 2.457 91 L HA 0.245 4.585 4.340 0.000 0.000 0.266 91 L C -0.626 176.177 176.870 -0.112 0.000 0.979 91 L CA -0.602 54.193 54.840 -0.076 0.000 0.857 91 L CB 1.767 43.729 42.059 -0.161 0.000 1.213 91 L HN 0.068 nan 8.230 nan 0.000 0.418 92 V N 5.482 125.344 119.914 -0.088 0.000 2.406 92 V HA 0.491 4.611 4.120 0.000 0.000 0.272 92 V C 0.033 176.060 176.094 -0.113 0.000 1.043 92 V CA -0.329 61.903 62.300 -0.112 0.000 0.915 92 V CB 1.198 32.970 31.823 -0.085 0.000 0.988 92 V HN 0.384 nan 8.190 nan 0.000 0.466 93 I N 3.689 124.171 120.570 -0.147 0.000 2.499 93 I HA 0.357 4.527 4.170 0.000 0.000 0.288 93 I C -0.032 175.995 176.117 -0.150 0.000 1.048 93 I CA -0.907 60.322 61.300 -0.119 0.000 1.062 93 I CB 1.937 39.881 38.000 -0.092 0.000 1.238 93 I HN 0.644 nan 8.210 nan 0.000 0.426 94 E N 8.414 128.556 120.200 -0.096 0.000 2.265 94 E HA 0.259 4.609 4.350 0.000 0.000 0.272 94 E C -2.363 174.239 176.600 0.003 0.000 1.067 94 E CA -1.141 55.225 56.400 -0.057 0.000 0.900 94 E CB 0.550 30.257 29.700 0.013 0.000 1.017 94 E HN 0.225 nan 8.360 nan 0.000 0.431 95 P HA 0.162 nan 4.420 nan 0.000 0.265 95 P C -0.305 177.217 177.300 0.370 0.000 1.193 95 P CA -0.000 63.181 63.100 0.136 0.000 0.765 95 P CB 1.233 32.961 31.700 0.048 0.000 0.823 102 G N 1.185 109.919 108.800 -0.109 0.000 3.392 102 G HA2 0.181 4.141 3.960 0.000 0.000 0.247 102 G HA3 0.181 4.141 3.960 0.000 0.000 0.247 102 G C 0.608 175.194 174.900 -0.523 0.000 1.161 102 G CA 0.557 45.414 45.100 -0.404 0.000 1.739 102 G HN 0.649 nan 8.290 nan 0.000 0.619 103 H N 1.315 120.203 119.070 -0.304 0.000 2.290 103 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 103 H C 2.614 177.822 175.328 -0.200 0.000 1.087 103 H CA 2.355 58.264 56.048 -0.231 0.000 1.291 103 H CB 0.178 29.866 29.762 -0.123 0.000 1.369 103 H HN 0.368 nan 8.280 nan 0.000 0.492 104 A N 0.378 123.170 122.820 -0.046 0.000 1.883 104 A HA -0.224 4.096 4.320 0.000 0.000 0.217 104 A C 2.269 179.772 177.584 -0.135 0.000 1.186 104 A CA 2.075 54.076 52.037 -0.060 0.000 0.624 104 A CB -0.520 18.485 19.000 0.009 0.000 0.822 104 A HN 0.587 nan 8.150 nan 0.000 0.444 105 E N -0.493 119.606 120.200 -0.169 0.000 2.047 105 E HA -0.115 4.235 4.350 0.000 0.000 0.191 105 E C 2.345 178.836 176.600 -0.181 0.000 0.987 105 E CA 1.990 58.310 56.400 -0.133 0.000 0.799 105 E CB -0.473 29.172 29.700 -0.093 0.000 0.752 105 E HN 0.829 nan 8.360 nan 0.000 0.449 106 T N -2.434 111.913 114.554 -0.344 0.000 2.942 106 T HA -0.057 4.293 4.350 0.000 0.000 0.265 106 T C 2.002 176.560 174.700 -0.237 0.000 1.062 106 T CA 1.381 63.308 62.100 -0.289 0.000 1.139 106 T CB -0.590 68.031 68.868 -0.411 0.000 0.883 106 T HN -0.020 nan 8.240 nan 0.000 0.468 107 T N 1.508 115.871 114.554 -0.320 0.000 2.746 107 T HA -0.026 4.324 4.350 0.000 0.000 0.267 107 T C 2.039 176.642 174.700 -0.161 0.000 1.039 107 T CA 1.306 63.235 62.100 -0.285 0.000 1.142 107 T CB -0.279 68.352 68.868 -0.395 0.000 0.866 107 T HN 0.380 nan 8.240 nan 0.000 0.444 108 R N 0.391 120.819 120.500 -0.119 0.000 2.083 108 R HA -0.024 4.316 4.340 0.000 0.000 0.237 108 R C 2.399 178.685 176.300 -0.023 0.000 1.137 108 R CA 1.179 57.249 56.100 -0.050 0.000 0.951 108 R CB -0.447 29.834 30.300 -0.032 0.000 0.851 108 R HN 0.358 nan 8.270 nan 0.000 0.434 109 L N -0.136 121.067 121.223 -0.034 0.000 1.989 109 L HA -0.195 4.145 4.340 0.000 0.000 0.211 109 L C 2.697 179.562 176.870 -0.008 0.000 1.071 109 L CA 1.520 56.356 54.840 -0.007 0.000 0.749 109 L CB -0.616 41.444 42.059 0.001 0.000 0.890 109 L HN 0.331 nan 8.230 nan 0.000 0.431 110 A N 0.000 122.794 122.820 -0.044 0.000 1.883 110 A HA -0.197 4.123 4.320 0.000 0.000 0.217 110 A C 2.244 179.820 177.584 -0.014 0.000 1.186 110 A CA 1.634 53.644 52.037 -0.045 0.000 0.624 110 A CB -0.809 18.138 19.000 -0.088 0.000 0.822 110 A HN 0.365 nan 8.150 nan 0.000 0.444 111 L N -0.784 120.427 121.223 -0.021 0.000 2.017 111 L HA -0.221 4.119 4.340 0.000 0.000 0.208 111 L C 2.650 179.636 176.870 0.192 0.000 1.073 111 L CA 2.053 56.921 54.840 0.047 0.000 0.745 111 L CB -0.470 41.583 42.059 -0.011 0.000 0.894 111 L HN 0.475 nan 8.230 nan 0.000 0.432 112 K N 0.302 120.780 120.400 0.130 0.000 2.009 112 K HA -0.227 4.093 4.320 0.000 0.000 0.210 112 K C 2.158 178.818 176.600 0.099 0.000 1.049 112 K CA 1.609 57.958 56.287 0.103 0.000 0.929 112 K CB -0.199 32.337 32.500 0.060 0.000 0.714 112 K HN 0.260 nan 8.250 nan 0.000 0.440 113 A N 1.455 124.337 122.820 0.103 0.000 1.908 113 A HA -0.188 4.132 4.320 0.000 0.000 0.218 113 A C 2.182 179.898 177.584 0.220 0.000 1.181 113 A CA 1.566 53.714 52.037 0.184 0.000 0.627 113 A CB -0.746 18.332 19.000 0.131 0.000 0.818 113 A HN 0.461 nan 8.150 nan 0.000 0.445 114 L N -0.799 120.506 121.223 0.136 0.000 2.012 114 L HA -0.218 4.122 4.340 0.000 0.000 0.210 114 L C 2.924 179.884 176.870 0.149 0.000 1.073 114 L CA 1.521 56.437 54.840 0.126 0.000 0.748 114 L CB -0.370 41.742 42.059 0.089 0.000 0.891 114 L HN 0.428 nan 8.230 nan 0.000 0.431 115 A N -0.622 122.296 122.820 0.164 0.000 1.969 115 A HA -0.236 4.084 4.320 0.000 0.000 0.218 115 A C 2.376 179.976 177.584 0.026 0.000 1.169 115 A CA 1.575 53.671 52.037 0.099 0.000 0.635 115 A CB -0.534 18.499 19.000 0.055 0.000 0.810 115 A HN 0.446 nan 8.150 nan 0.000 0.445 116 R N -1.495 119.011 120.500 0.011 0.000 2.073 116 R HA -0.093 4.247 4.340 0.000 0.000 0.229 116 R C 1.909 178.095 176.300 -0.189 0.000 1.120 116 R CA 1.405 57.437 56.100 -0.113 0.000 0.967 116 R CB -0.250 29.951 30.300 -0.166 0.000 0.862 116 R HN 0.684 nan 8.270 nan 0.000 0.436 117 H N -0.439 118.639 119.070 0.014 0.000 2.486 117 H HA 0.055 4.611 4.556 0.000 0.000 0.287 117 H C 0.561 175.902 175.328 0.022 0.000 1.010 117 H CA 0.117 56.174 56.048 0.015 0.000 1.324 117 H CB 0.169 29.938 29.762 0.012 0.000 1.446 117 H HN 0.126 nan 8.280 nan 0.000 0.537 118 L N 2.044 123.345 121.223 0.130 0.000 2.416 118 L HA 0.152 4.492 4.340 0.000 0.000 0.272 118 L C -0.077 176.828 176.870 0.059 0.000 1.161 118 L CA -0.026 54.869 54.840 0.092 0.000 0.845 118 L CB 0.543 42.654 42.059 0.087 0.000 1.119 118 L HN -0.014 nan 8.230 nan 0.000 0.464 119 R N 4.891 125.424 120.500 0.055 0.000 2.514 119 R HA 0.449 4.789 4.340 0.000 0.000 0.301 119 R C -2.424 173.899 176.300 0.039 0.000 0.962 119 R CA -1.888 54.235 56.100 0.039 0.000 0.882 119 R CB 1.306 31.627 30.300 0.036 0.000 1.143 119 R HN 0.452 nan 8.270 nan 0.000 0.452 120 P HA -0.094 nan 4.420 nan 0.000 0.263 120 P C 0.615 177.932 177.300 0.030 0.000 1.175 120 P CA 1.259 64.377 63.100 0.030 0.000 0.761 120 P CB 0.554 32.267 31.700 0.022 0.000 0.794 121 G N 1.895 110.714 108.800 0.032 0.000 2.225 121 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 121 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 121 G C 0.045 174.969 174.900 0.040 0.000 0.988 121 G CA -0.131 44.988 45.100 0.031 0.000 0.625 121 G HN 0.519 nan 8.290 nan 0.000 0.527 122 D N 1.515 121.946 120.400 0.050 0.000 2.488 122 D HA 0.362 5.002 4.640 0.000 0.000 0.238 122 D C 0.823 177.178 176.300 0.091 0.000 1.138 122 D CA 0.506 54.547 54.000 0.068 0.000 0.873 122 D CB 0.555 41.401 40.800 0.076 0.000 1.183 122 D HN 0.370 nan 8.370 nan 0.000 0.458 123 K N 1.147 121.617 120.400 0.116 0.000 2.297 123 K HA 0.366 4.686 4.320 0.000 0.000 0.286 123 K C -0.726 176.093 176.600 0.366 0.000 1.053 123 K CA -0.520 55.893 56.287 0.211 0.000 0.940 123 K CB 1.160 33.724 32.500 0.107 0.000 1.019 123 K HN 0.122 nan 8.250 nan 0.000 0.475 124 V N 4.675 124.776 119.914 0.313 0.000 2.487 124 V HA 0.266 4.386 4.120 0.000 0.000 0.298 124 V C -0.913 175.040 176.094 -0.235 0.000 1.028 124 V CA -1.023 61.331 62.300 0.089 0.000 0.860 124 V CB 1.552 33.384 31.823 0.015 0.000 0.991 124 V HN 0.524 nan 8.190 nan 0.000 0.427 125 L N 4.072 124.952 121.223 -0.570 0.000 2.280 125 L HA 0.626 4.966 4.340 0.000 0.000 0.287 125 L C -0.397 176.242 176.870 -0.386 0.000 1.023 125 L CA 0.058 54.413 54.840 -0.809 0.000 0.819 125 L CB 1.289 42.592 42.059 -1.260 0.000 1.212 125 L HN 0.669 nan 8.230 nan 0.000 0.420 126 D N 4.614 124.850 120.400 -0.274 0.000 2.456 126 D HA 0.198 4.838 4.640 0.000 0.000 0.219 126 D C -0.874 175.352 176.300 -0.123 0.000 1.126 126 D CA -0.229 53.679 54.000 -0.153 0.000 0.890 126 D CB 0.499 41.252 40.800 -0.078 0.000 1.025 126 D HN 0.482 nan 8.370 nan 0.000 0.511 127 L N 3.652 124.803 121.223 -0.120 0.000 2.281 127 L HA 0.508 4.848 4.340 0.000 0.000 0.285 127 L C 1.041 177.898 176.870 -0.022 0.000 1.074 127 L CA 0.556 55.357 54.840 -0.065 0.000 0.817 127 L CB 0.838 42.865 42.059 -0.054 0.000 1.168 127 L HN 0.615 nan 8.230 nan 0.000 0.434 128 G N 2.558 111.358 108.800 -0.001 0.000 2.291 128 G HA2 -0.309 3.651 3.960 0.000 0.000 0.271 128 G HA3 -0.309 3.651 3.960 0.000 0.000 0.271 128 G C 0.732 175.640 174.900 0.015 0.000 1.099 128 G CA 0.485 45.593 45.100 0.014 0.000 0.919 128 G HN 0.854 nan 8.290 nan 0.000 0.496 129 T N -0.663 113.905 114.554 0.023 0.000 2.803 129 T HA 0.190 4.540 4.350 0.000 0.000 0.269 129 T C 2.751 177.457 174.700 0.009 0.000 1.052 129 T CA 2.929 65.052 62.100 0.040 0.000 1.136 129 T CB -0.622 68.328 68.868 0.136 0.000 0.864 129 T HN 2.379 nan 8.240 nan 0.000 0.467 130 G N 0.514 109.308 108.800 -0.010 0.000 2.672 130 G HA2 -0.429 3.531 3.960 0.000 0.000 0.332 130 G HA3 -0.429 3.531 3.960 0.000 0.000 0.332 130 G C 1.416 176.268 174.900 -0.080 0.000 1.213 130 G CA 1.987 47.071 45.100 -0.027 0.000 0.980 130 G HN 1.193 nan 8.290 nan 0.000 0.548 131 S N 0.932 116.603 115.700 -0.050 0.000 2.474 131 S HA 0.300 4.770 4.470 0.000 0.000 0.235 131 S C 2.512 177.036 174.600 -0.126 0.000 0.997 131 S CA 1.651 59.802 58.200 -0.082 0.000 0.949 131 S CB -0.224 62.957 63.200 -0.031 0.000 0.766 131 S HN 2.836 nan 8.310 nan 0.000 0.517 132 G N 0.186 108.937 108.800 -0.082 0.000 2.157 132 G HA2 -0.323 3.637 3.960 0.000 0.000 0.248 132 G HA3 -0.323 3.637 3.960 0.000 0.000 0.248 132 G C 0.761 175.690 174.900 0.048 0.000 0.979 132 G CA 0.529 45.627 45.100 -0.002 0.000 0.650 132 G HN 1.063 nan 8.290 nan 0.000 0.529 133 V N 0.514 120.418 119.914 -0.017 0.000 2.317 133 V HA -0.218 3.902 4.120 0.000 0.000 0.251 133 V C 2.551 178.580 176.094 -0.108 0.000 1.065 133 V CA 3.039 65.297 62.300 -0.070 0.000 1.049 133 V CB -0.219 31.551 31.823 -0.089 0.000 0.651 133 V HN 0.570 nan 8.190 nan 0.000 0.450 134 L N -0.345 120.830 121.223 -0.080 0.000 2.162 134 L HA 0.136 4.476 4.340 0.000 0.000 0.205 134 L C 2.786 179.616 176.870 -0.067 0.000 1.086 134 L CA 1.119 55.895 54.840 -0.107 0.000 0.778 134 L CB -0.843 41.160 42.059 -0.094 0.000 0.928 134 L HN 0.383 nan 8.230 nan 0.000 0.446 135 A N 0.655 123.471 122.820 -0.007 0.000 1.933 135 A HA -0.151 4.169 4.320 0.000 0.000 0.218 135 A C 2.212 179.788 177.584 -0.014 0.000 1.175 135 A CA 1.398 53.423 52.037 -0.019 0.000 0.628 135 A CB -0.587 18.409 19.000 -0.007 0.000 0.814 135 A HN 0.321 nan 8.150 nan 0.000 0.444 136 I N -0.253 120.338 120.570 0.036 0.000 2.226 136 I HA -0.269 3.901 4.170 0.000 0.000 0.245 136 I C 2.951 179.047 176.117 -0.035 0.000 1.100 136 I CA 1.055 62.367 61.300 0.020 0.000 1.374 136 I CB -0.288 37.732 38.000 0.033 0.000 1.057 136 I HN 0.348 nan 8.210 nan 0.000 0.413 137 A N 0.710 123.456 122.820 -0.123 0.000 1.902 137 A HA -0.155 4.165 4.320 0.000 0.000 0.217 137 A C 2.565 180.161 177.584 0.020 0.000 1.181 137 A CA 1.778 53.705 52.037 -0.184 0.000 0.623 137 A CB -0.915 17.752 19.000 -0.556 0.000 0.818 137 A HN 0.416 nan 8.150 nan 0.000 0.443 138 A N -0.197 122.621 122.820 -0.004 0.000 1.892 138 A HA -0.219 4.101 4.320 0.000 0.000 0.218 138 A C 1.970 179.578 177.584 0.040 0.000 1.188 138 A CA 1.832 53.888 52.037 0.031 0.000 0.631 138 A CB -0.520 18.478 19.000 -0.003 0.000 0.822 138 A HN 0.524 nan 8.150 nan 0.000 0.447 139 E N -0.021 120.189 120.200 0.016 0.000 2.077 139 E HA -0.171 4.179 4.350 0.000 0.000 0.193 139 E C 1.958 178.587 176.600 0.047 0.000 0.989 139 E CA 0.971 57.382 56.400 0.019 0.000 0.800 139 E CB -0.328 29.369 29.700 -0.004 0.000 0.746 139 E HN 0.479 nan 8.360 nan 0.000 0.452 140 K N 0.606 121.049 120.400 0.072 0.000 2.089 140 K HA -0.131 4.189 4.320 0.000 0.000 0.210 140 K C 2.136 178.802 176.600 0.111 0.000 1.048 140 K CA 0.861 57.215 56.287 0.111 0.000 0.926 140 K CB -0.308 32.309 32.500 0.194 0.000 0.714 140 K HN 0.216 nan 8.250 nan 0.000 0.448 141 L N -0.263 121.035 121.223 0.125 0.000 2.599 141 L HA 0.043 4.383 4.340 0.000 0.000 0.230 141 L C 1.063 177.969 176.870 0.060 0.000 1.141 141 L CA 0.438 55.336 54.840 0.097 0.000 0.877 141 L CB -0.123 42.016 42.059 0.134 0.000 1.009 141 L HN 0.413 nan 8.230 nan 0.000 0.447 142 G N -0.118 108.713 108.800 0.052 0.000 2.141 142 G HA2 -0.214 3.746 3.960 0.000 0.000 0.242 142 G HA3 -0.214 3.746 3.960 0.000 0.000 0.242 142 G C 0.520 175.443 174.900 0.039 0.000 0.982 142 G CA -0.140 44.983 45.100 0.038 0.000 0.662 142 G HN 0.504 nan 8.290 nan 0.000 0.527 143 G N -0.511 108.316 108.800 0.044 0.000 2.537 143 G HA2 0.552 4.512 3.960 0.000 0.000 0.273 143 G HA3 0.552 4.512 3.960 0.000 0.000 0.273 143 G C -0.101 174.818 174.900 0.033 0.000 1.189 143 G CA -0.522 44.604 45.100 0.044 0.000 0.881 143 G HN 0.387 nan 8.290 nan 0.000 0.535 144 K N 0.714 121.141 120.400 0.045 0.000 2.464 144 K HA 0.548 4.868 4.320 0.000 0.000 0.252 144 K C -0.178 176.453 176.600 0.053 0.000 1.000 144 K CA -0.245 56.066 56.287 0.040 0.000 0.951 144 K CB 1.744 34.276 32.500 0.054 0.000 1.183 144 K HN 0.531 nan 8.250 nan 0.000 0.445 145 A N 2.767 125.576 122.820 -0.019 0.000 2.325 145 A HA 0.674 4.994 4.320 0.000 0.000 0.333 145 A C -1.333 176.163 177.584 -0.146 0.000 1.155 145 A CA -0.724 51.272 52.037 -0.068 0.000 0.814 145 A CB 0.790 19.722 19.000 -0.113 0.000 1.206 145 A HN 0.589 nan 8.150 nan 0.000 0.482 146 L N 1.884 123.007 121.223 -0.167 0.000 2.349 146 L HA 0.741 5.081 4.340 0.000 0.000 0.278 146 L C 0.180 176.886 176.870 -0.272 0.000 0.996 146 L CA -0.040 54.649 54.840 -0.252 0.000 0.825 146 L CB 1.603 43.575 42.059 -0.145 0.000 1.243 146 L HN 0.732 nan 8.230 nan 0.000 0.412 147 G N 4.965 113.607 108.800 -0.263 0.000 2.370 147 G HA2 0.579 4.539 3.960 0.000 0.000 0.317 147 G HA3 0.579 4.539 3.960 0.000 0.000 0.317 147 G C -0.975 173.974 174.900 0.081 0.000 1.162 147 G CA -0.275 44.826 45.100 0.002 0.000 0.922 147 G HN 0.859 nan 8.290 nan 0.000 0.454 148 V N 0.091 120.014 119.914 0.016 0.000 2.715 148 V HA 0.830 4.950 4.120 0.000 0.000 0.310 148 V C -1.083 175.032 176.094 0.035 0.000 1.054 148 V CA -1.154 61.160 62.300 0.023 0.000 0.928 148 V CB 2.264 34.081 31.823 -0.011 0.000 1.007 148 V HN 0.579 nan 8.190 nan 0.000 0.437 149 D N 2.003 122.425 120.400 0.036 0.000 2.859 149 D HA 0.397 5.037 4.640 0.000 0.000 0.223 149 D C 0.778 177.093 176.300 0.025 0.000 1.218 149 D CA -0.391 53.625 54.000 0.025 0.000 0.850 149 D CB 2.437 43.245 40.800 0.013 0.000 1.656 149 D HN 0.708 nan 8.370 nan 0.000 0.484 150 I N -0.716 119.871 120.570 0.027 0.000 2.676 150 I HA 0.093 4.263 4.170 0.000 0.000 0.259 150 I C 0.636 176.767 176.117 0.022 0.000 1.194 150 I CA 0.392 61.709 61.300 0.028 0.000 1.473 150 I CB 0.021 38.040 38.000 0.033 0.000 1.096 150 I HN 0.052 nan 8.210 nan 0.000 0.443 151 D N 3.391 123.801 120.400 0.017 0.000 2.365 151 D HA 0.172 4.812 4.640 0.000 0.000 0.237 151 D C -1.391 174.910 176.300 0.001 0.000 1.190 151 D CA -2.734 51.271 54.000 0.009 0.000 0.867 151 D CB 1.236 42.039 40.800 0.004 0.000 1.050 151 D HN 0.089 nan 8.370 nan 0.000 0.491 152 P HA -0.109 nan 4.420 nan 0.000 0.223 152 P C 1.525 178.818 177.300 -0.011 0.000 1.151 152 P CA 0.521 63.622 63.100 0.002 0.000 0.787 152 P CB 0.207 31.913 31.700 0.010 0.000 0.788 153 M N -0.129 119.465 119.600 -0.010 0.000 2.460 153 M HA -0.051 4.429 4.480 0.000 0.000 0.263 153 M C 1.882 178.163 176.300 -0.031 0.000 1.071 153 M CA 1.252 56.543 55.300 -0.015 0.000 1.096 153 M CB -0.982 31.614 32.600 -0.007 0.000 1.408 153 M HN -0.053 nan 8.290 nan 0.000 0.463 154 V N -3.334 116.553 119.914 -0.045 0.000 3.608 154 V HA 0.008 4.128 4.120 0.000 0.000 0.269 154 V C 1.883 177.900 176.094 -0.129 0.000 1.245 154 V CA 0.427 62.683 62.300 -0.074 0.000 1.138 154 V CB -0.844 30.937 31.823 -0.069 0.000 0.841 154 V HN 0.306 nan 8.190 nan 0.000 0.451 155 L N 0.138 121.294 121.223 -0.111 0.000 2.027 155 L HA 0.014 4.354 4.340 0.000 0.000 0.206 155 L C 0.238 177.007 176.870 -0.168 0.000 1.074 155 L CA 1.749 56.496 54.840 -0.156 0.000 0.745 155 L CB -1.840 40.181 42.059 -0.063 0.000 0.898 155 L HN 0.338 nan 8.230 nan 0.000 0.433 156 P HA -0.218 nan 4.420 nan 0.000 0.216 156 P C 1.424 178.664 177.300 -0.099 0.000 1.150 156 P CA 1.187 64.243 63.100 -0.073 0.000 0.837 156 P CB 0.081 31.759 31.700 -0.037 0.000 0.786 157 Q N -0.086 119.644 119.800 -0.115 0.000 2.123 157 Q HA -0.030 4.310 4.340 0.000 0.000 0.199 157 Q C 2.001 177.890 176.000 -0.185 0.000 0.966 157 Q CA 1.728 57.464 55.803 -0.111 0.000 0.845 157 Q CB -1.217 27.472 28.738 -0.082 0.000 0.907 157 Q HN 0.087 nan 8.270 nan 0.000 0.439 158 A N 0.525 123.150 122.820 -0.326 0.000 1.898 158 A HA -0.159 4.161 4.320 0.000 0.000 0.216 158 A C 1.954 179.209 177.584 -0.548 0.000 1.181 158 A CA 1.524 53.210 52.037 -0.585 0.000 0.620 158 A CB -0.523 17.822 19.000 -1.093 0.000 0.819 158 A HN 0.393 nan 8.150 nan 0.000 0.442 159 E N 0.041 120.010 120.200 -0.386 0.000 2.051 159 E HA -0.144 4.206 4.350 0.000 0.000 0.192 159 E C 2.384 178.968 176.600 -0.027 0.000 0.991 159 E CA 1.261 57.606 56.400 -0.091 0.000 0.799 159 E CB -0.642 29.046 29.700 -0.019 0.000 0.748 159 E HN 0.560 nan 8.360 nan 0.000 0.449 160 A N 1.986 124.772 122.820 -0.057 0.000 1.940 160 A HA -0.207 4.113 4.320 0.000 0.000 0.219 160 A C 1.947 179.515 177.584 -0.026 0.000 1.176 160 A CA 1.566 53.586 52.037 -0.028 0.000 0.631 160 A CB -0.455 18.527 19.000 -0.029 0.000 0.814 160 A HN 0.142 nan 8.150 nan 0.000 0.446 161 N N 0.216 118.884 118.700 -0.053 0.000 2.244 161 N HA -0.048 4.692 4.740 0.000 0.000 0.183 161 N C 1.855 177.366 175.510 0.002 0.000 1.016 161 N CA 1.377 54.403 53.050 -0.040 0.000 0.866 161 N CB -0.487 37.961 38.487 -0.066 0.000 0.980 161 N HN 0.472 nan 8.380 nan 0.000 0.430 162 A N 1.414 124.261 122.820 0.046 0.000 1.898 162 A HA -0.104 4.216 4.320 0.000 0.000 0.216 162 A C 2.121 179.747 177.584 0.069 0.000 1.181 162 A CA 1.225 53.328 52.037 0.110 0.000 0.620 162 A CB -0.307 18.853 19.000 0.267 0.000 0.819 162 A HN 0.218 nan 8.150 nan 0.000 0.442 163 K N -0.506 119.926 120.400 0.053 0.000 2.103 163 K HA -0.117 4.203 4.320 0.000 0.000 0.207 163 K C 2.061 178.676 176.600 0.025 0.000 1.048 163 K CA 1.466 57.776 56.287 0.038 0.000 0.930 163 K CB -0.164 32.354 32.500 0.031 0.000 0.716 163 K HN 0.365 nan 8.250 nan 0.000 0.444 164 R N 0.423 120.932 120.500 0.014 0.000 2.285 164 R HA 0.018 4.358 4.340 0.000 0.000 0.213 164 R C 1.168 177.474 176.300 0.009 0.000 1.068 164 R CA 0.687 56.789 56.100 0.004 0.000 1.004 164 R CB 0.049 30.339 30.300 -0.017 0.000 0.873 164 R HN 0.227 nan 8.270 nan 0.000 0.467 165 N N -0.952 117.759 118.700 0.018 0.000 2.197 165 N HA 0.044 4.784 4.740 0.000 0.000 0.201 165 N C 0.502 176.033 175.510 0.034 0.000 1.148 165 N CA 0.784 53.849 53.050 0.025 0.000 0.883 165 N CB 1.592 40.092 38.487 0.021 0.000 1.012 165 N HN 0.242 nan 8.380 nan 0.000 0.507 166 G N 1.734 110.555 108.800 0.034 0.000 2.221 166 G HA2 -0.242 3.718 3.960 0.000 0.000 0.265 166 G HA3 -0.242 3.718 3.960 0.000 0.000 0.265 166 G C 0.068 174.988 174.900 0.034 0.000 1.041 166 G CA 0.824 45.944 45.100 0.034 0.000 0.807 166 G HN 0.317 nan 8.290 nan 0.000 0.502 167 V N -4.195 115.742 119.914 0.038 0.000 2.914 167 V HA 0.906 5.026 4.120 0.000 0.000 0.314 167 V C 0.148 176.261 176.094 0.032 0.000 1.084 167 V CA -1.735 60.583 62.300 0.031 0.000 0.963 167 V CB 2.109 33.950 31.823 0.028 0.000 1.025 167 V HN 0.217 nan 8.190 nan 0.000 0.432 168 R N 2.475 122.978 120.500 0.005 0.000 2.564 168 R HA 0.475 4.815 4.340 0.000 0.000 0.282 168 R C -2.684 173.558 176.300 -0.096 0.000 1.573 168 R CA -1.466 54.627 56.100 -0.012 0.000 1.588 168 R CB 1.322 31.623 30.300 0.003 0.000 1.154 168 R HN 0.669 nan 8.270 nan 0.000 0.606 169 P HA 0.050 nan 4.420 nan 0.000 0.273 169 P C -0.742 176.226 177.300 -0.552 0.000 1.250 169 P CA -0.484 62.361 63.100 -0.425 0.000 0.793 169 P CB 0.703 31.977 31.700 -0.710 0.000 1.011 170 R N 0.901 121.089 120.500 -0.521 0.000 2.297 170 R HA 0.446 4.786 4.340 0.000 0.000 0.308 170 R C -1.044 174.876 176.300 -0.632 0.000 1.029 170 R CA -0.285 55.554 56.100 -0.434 0.000 0.929 170 R CB -0.004 30.113 30.300 -0.305 0.000 1.046 170 R HN 0.325 nan 8.270 nan 0.000 0.461 171 F N 4.679 124.568 119.950 -0.102 0.000 2.495 171 F HA 0.501 5.028 4.527 -0.000 0.000 0.327 171 F C -0.533 175.204 175.800 -0.105 0.000 1.103 171 F CA -1.087 56.855 58.000 -0.097 0.000 0.949 171 F CB 1.773 40.736 39.000 -0.061 0.000 1.142 171 F HN 0.238 nan 8.300 nan 0.000 0.457 172 L N 2.326 123.607 121.223 0.098 0.000 2.482 172 L HA 0.297 4.637 4.340 0.000 0.000 0.263 172 L C -0.593 176.299 176.870 0.036 0.000 0.957 172 L CA -0.907 53.941 54.840 0.013 0.000 0.836 172 L CB 2.146 44.142 42.059 -0.106 0.000 1.324 172 L HN 0.633 nan 8.230 nan 0.000 0.406 173 E N 2.216 122.438 120.200 0.037 0.000 2.344 173 E HA 0.534 4.884 4.350 0.000 0.000 0.270 173 E C 0.003 176.628 176.600 0.041 0.000 1.021 173 E CA 0.658 57.079 56.400 0.036 0.000 0.887 173 E CB 0.622 30.343 29.700 0.034 0.000 0.997 173 E HN 0.839 nan 8.360 nan 0.000 0.429 174 G N 2.177 111.000 108.800 0.039 0.000 2.320 174 G HA2 0.079 4.039 3.960 0.000 0.000 0.274 174 G HA3 0.079 4.039 3.960 0.000 0.000 0.274 174 G C -0.877 174.050 174.900 0.044 0.000 1.324 174 G CA -0.099 45.029 45.100 0.047 0.000 0.957 174 G HN 0.614 nan 8.290 nan 0.000 0.481 175 S N -2.335 113.398 115.700 0.054 0.000 3.923 175 S HA 0.617 5.087 4.470 0.000 0.000 0.280 175 S C 1.152 175.796 174.600 0.074 0.000 1.070 175 S CA 0.263 58.495 58.200 0.055 0.000 1.300 175 S CB 0.493 63.724 63.200 0.050 0.000 1.322 175 S HN 0.823 nan 8.310 nan 0.000 0.762 176 L N 2.434 123.710 121.223 0.089 0.000 2.046 176 L HA 0.091 4.431 4.340 0.000 0.000 0.208 176 L C 2.413 179.360 176.870 0.128 0.000 1.077 176 L CA 2.127 57.039 54.840 0.119 0.000 0.747 176 L CB -1.398 40.743 42.059 0.137 0.000 0.896 176 L HN 0.806 nan 8.230 nan 0.000 0.432 177 E N -0.618 119.644 120.200 0.103 0.000 2.085 177 E HA -0.235 4.115 4.350 0.000 0.000 0.194 177 E C 2.145 178.824 176.600 0.131 0.000 0.994 177 E CA 1.310 57.771 56.400 0.102 0.000 0.801 177 E CB 0.010 29.755 29.700 0.075 0.000 0.743 177 E HN 0.443 nan 8.360 nan 0.000 0.453 178 A N 0.803 123.704 122.820 0.135 0.000 1.969 178 A HA -0.006 4.314 4.320 0.000 0.000 0.218 178 A C 2.312 180.065 177.584 0.282 0.000 1.169 178 A CA 1.513 53.656 52.037 0.177 0.000 0.635 178 A CB -0.542 18.533 19.000 0.124 0.000 0.810 178 A HN 0.415 nan 8.150 nan 0.000 0.445 179 A N -0.741 122.228 122.820 0.248 0.000 1.968 179 A HA 0.087 4.407 4.320 0.000 0.000 0.217 179 A C 1.964 179.843 177.584 0.492 0.000 1.169 179 A CA 1.361 53.611 52.037 0.355 0.000 0.638 179 A CB -0.487 18.641 19.000 0.214 0.000 0.812 179 A HN 0.419 nan 8.150 nan 0.000 0.446 180 L N 0.397 121.811 121.223 0.318 0.000 2.021 180 L HA -0.116 4.224 4.340 0.000 0.000 0.215 180 L C -0.782 176.158 176.870 0.116 0.000 1.074 180 L CA 2.391 57.361 54.840 0.217 0.000 0.760 180 L CB -1.228 40.914 42.059 0.139 0.000 0.889 180 L HN 0.248 nan 8.230 nan 0.000 0.433 181 P HA -0.059 nan 4.420 nan 0.000 0.242 181 P C 1.019 178.094 177.300 -0.375 0.000 1.197 181 P CA 1.109 64.099 63.100 -0.183 0.000 0.765 181 P CB -0.076 31.454 31.700 -0.283 0.000 0.936 182 F N -1.167 118.794 119.950 0.019 0.000 2.731 182 F HA 0.323 4.850 4.527 0.000 0.000 0.298 182 F C 1.880 177.480 175.800 -0.333 0.000 1.106 182 F CA -0.040 57.948 58.000 -0.020 0.000 1.329 182 F CB -0.215 38.883 39.000 0.164 0.000 1.100 182 F HN -0.117 nan 8.300 nan 0.000 0.592 183 G N 0.236 108.860 108.800 -0.293 0.000 2.641 183 G HA2 0.419 4.379 3.960 0.000 0.000 0.239 183 G HA3 0.419 4.379 3.960 0.000 0.000 0.239 183 G C -2.273 172.410 174.900 -0.363 0.000 1.402 183 G CA -0.936 43.699 45.100 -0.775 0.000 1.046 183 G HN -0.182 nan 8.290 nan 0.000 0.565 184 P HA 0.336 nan 4.420 nan 0.000 0.273 184 P C -1.220 175.828 177.300 -0.420 0.000 1.250 184 P CA -0.154 62.809 63.100 -0.227 0.000 0.793 184 P CB 0.709 32.373 31.700 -0.060 0.000 1.011 185 F N -0.550 119.429 119.950 0.048 0.000 2.470 185 F HA 0.229 4.756 4.527 0.000 0.000 0.329 185 F C 1.731 177.553 175.800 0.036 0.000 1.072 185 F CA -0.199 57.825 58.000 0.040 0.000 0.989 185 F CB 0.959 39.979 39.000 0.034 0.000 1.193 185 F HN 0.232 nan 8.300 nan 0.000 0.481 186 D N 0.850 121.380 120.400 0.217 0.000 2.213 186 D HA 0.055 4.695 4.640 0.000 0.000 0.205 186 D C -0.159 176.223 176.300 0.137 0.000 0.961 186 D CA 1.224 55.306 54.000 0.138 0.000 0.853 186 D CB 0.672 41.536 40.800 0.106 0.000 0.967 186 D HN 0.165 nan 8.370 nan 0.000 0.496 187 L N 0.830 122.145 121.223 0.153 0.000 2.493 187 L HA 0.330 4.670 4.340 0.000 0.000 0.265 187 L C -1.817 175.058 176.870 0.008 0.000 0.954 187 L CA -0.800 54.083 54.840 0.071 0.000 0.844 187 L CB 2.387 44.478 42.059 0.054 0.000 1.302 187 L HN -0.217 nan 8.230 nan 0.000 0.405 188 L N 5.549 126.734 121.223 -0.062 0.000 2.329 188 L HA 0.855 5.195 4.340 0.000 0.000 0.279 188 L C -1.590 175.161 176.870 -0.198 0.000 1.014 188 L CA -0.347 54.386 54.840 -0.178 0.000 0.814 188 L CB 1.913 43.828 42.059 -0.240 0.000 1.257 188 L HN 0.442 nan 8.230 nan 0.000 0.424 189 V N 4.925 124.722 119.914 -0.195 0.000 2.588 189 V HA 0.947 5.067 4.120 0.000 0.000 0.304 189 V C -0.818 175.188 176.094 -0.147 0.000 1.042 189 V CA 0.211 62.417 62.300 -0.157 0.000 0.877 189 V CB 1.685 33.444 31.823 -0.107 0.000 0.996 189 V HN 1.134 nan 8.190 nan 0.000 0.425 190 A N 4.878 127.635 122.820 -0.105 0.000 2.547 190 A HA 0.537 4.857 4.320 0.000 0.000 0.279 190 A C -0.871 176.776 177.584 0.106 0.000 1.088 190 A CA -0.516 51.520 52.037 -0.002 0.000 0.796 190 A CB 0.850 19.870 19.000 0.033 0.000 1.308 190 A HN 0.718 nan 8.150 nan 0.000 0.415 191 N N 3.394 122.119 118.700 0.042 0.000 2.767 191 N HA 0.516 5.256 4.740 0.000 0.000 0.238 191 N C -0.078 175.461 175.510 0.048 0.000 1.083 191 N CA -0.015 53.059 53.050 0.039 0.000 0.964 191 N CB -0.189 38.262 38.487 -0.059 0.000 1.252 191 N HN 0.655 nan 8.380 nan 0.000 0.512 192 L N 1.748 123.005 121.223 0.056 0.000 2.741 192 L HA 0.589 4.929 4.340 0.000 0.000 0.217 192 L C -0.637 176.293 176.870 0.099 0.000 1.579 192 L CA -0.701 54.098 54.840 -0.069 0.000 2.792 192 L CB 0.027 41.808 42.059 -0.463 0.000 2.589 192 L HN 0.338 nan 8.230 nan 0.000 0.856 193 Y N -3.548 116.619 120.300 -0.223 0.000 2.641 193 Y HA 0.637 5.187 4.550 -0.000 0.000 0.333 193 Y C 0.431 176.329 175.900 -0.004 0.000 1.174 193 Y CA -0.724 57.374 58.100 -0.002 0.000 1.057 193 Y CB 0.825 39.310 38.460 0.041 0.000 1.322 193 Y HN 0.255 nan 8.280 nan 0.000 0.457 194 A N 0.876 123.840 122.820 0.241 0.000 1.903 194 A HA -0.232 4.088 4.320 0.000 0.000 0.219 194 A C 1.615 179.231 177.584 0.054 0.000 1.191 194 A CA 2.591 54.736 52.037 0.180 0.000 0.638 194 A CB -0.831 18.273 19.000 0.172 0.000 0.823 194 A HN 0.923 nan 8.150 nan 0.000 0.451 195 E N -0.842 119.407 120.200 0.081 0.000 2.110 195 E HA -0.137 4.213 4.350 0.000 0.000 0.193 195 E C 1.876 178.378 176.600 -0.163 0.000 0.988 195 E CA 1.070 57.486 56.400 0.027 0.000 0.804 195 E CB -0.311 29.499 29.700 0.184 0.000 0.745 195 E HN 0.500 nan 8.360 nan 0.000 0.458 196 L N 0.301 121.197 121.223 -0.546 0.000 2.044 196 L HA -0.125 4.215 4.340 0.000 0.000 0.205 196 L C 1.922 178.575 176.870 -0.361 0.000 1.075 196 L CA 1.843 56.335 54.840 -0.580 0.000 0.747 196 L CB -0.567 40.861 42.059 -1.051 0.000 0.903 196 L HN 0.225 nan 8.230 nan 0.000 0.435 197 H N -0.334 118.590 119.070 -0.245 0.000 2.352 197 H HA -0.082 4.474 4.556 0.000 0.000 0.299 197 H C 2.128 177.318 175.328 -0.230 0.000 1.097 197 H CA 1.460 57.430 56.048 -0.129 0.000 1.311 197 H CB -0.558 29.201 29.762 -0.005 0.000 1.377 197 H HN 0.484 nan 8.280 nan 0.000 0.504 198 A N 1.017 123.812 122.820 -0.042 0.000 1.873 198 A HA -0.039 4.281 4.320 0.000 0.000 0.215 198 A C 2.712 180.218 177.584 -0.130 0.000 1.186 198 A CA 1.757 53.748 52.037 -0.078 0.000 0.616 198 A CB -0.839 18.142 19.000 -0.032 0.000 0.823 198 A HN 0.431 nan 8.150 nan 0.000 0.442 199 A N -1.153 121.586 122.820 -0.135 0.000 1.972 199 A HA 0.040 4.360 4.320 0.000 0.000 0.219 199 A C 1.901 179.366 177.584 -0.198 0.000 1.169 199 A CA 1.630 53.587 52.037 -0.133 0.000 0.635 199 A CB -0.356 18.582 19.000 -0.103 0.000 0.810 199 A HN 0.394 nan 8.150 nan 0.000 0.446 200 L N -1.074 119.952 121.223 -0.329 0.000 2.446 200 L HA 0.219 4.559 4.340 0.000 0.000 0.219 200 L C 2.700 179.129 176.870 -0.734 0.000 1.116 200 L CA 0.946 55.485 54.840 -0.501 0.000 0.844 200 L CB -0.921 40.781 42.059 -0.595 0.000 0.970 200 L HN 0.377 nan 8.230 nan 0.000 0.457 201 A N 1.351 123.793 122.820 -0.629 0.000 1.909 201 A HA -0.235 4.085 4.320 0.000 0.000 0.221 201 A C -0.104 177.422 177.584 -0.097 0.000 1.223 201 A CA 2.572 54.361 52.037 -0.413 0.000 0.658 201 A CB -2.146 16.727 19.000 -0.212 0.000 0.831 201 A HN 0.382 nan 8.150 nan 0.000 0.462 202 P HA -0.139 nan 4.420 nan 0.000 0.220 202 P C 1.186 178.519 177.300 0.055 0.000 1.148 202 P CA 1.342 64.459 63.100 0.029 0.000 0.803 202 P CB -0.191 31.504 31.700 -0.007 0.000 0.782 203 R N -1.741 118.760 120.500 0.002 0.000 2.200 203 R HA 0.045 4.385 4.340 0.000 0.000 0.208 203 R C 2.561 178.995 176.300 0.224 0.000 1.033 203 R CA 0.470 56.613 56.100 0.072 0.000 1.000 203 R CB -0.543 29.773 30.300 0.027 0.000 0.906 203 R HN 0.314 nan 8.270 nan 0.000 0.462 204 Y N 0.618 120.990 120.300 0.120 0.000 2.128 204 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 204 Y C 2.736 178.819 175.900 0.306 0.000 1.154 204 Y CA 0.847 59.043 58.100 0.160 0.000 1.149 204 Y CB -0.101 38.388 38.460 0.048 0.000 0.976 204 Y HN 0.069 nan 8.280 nan 0.000 0.505 205 R N 1.046 121.876 120.500 0.550 0.000 2.083 205 R HA -0.234 4.106 4.340 0.000 0.000 0.237 205 R C 2.168 178.557 176.300 0.149 0.000 1.137 205 R CA 1.953 58.215 56.100 0.270 0.000 0.951 205 R CB -0.357 29.946 30.300 0.004 0.000 0.851 205 R HN 0.390 nan 8.270 nan 0.000 0.434 206 E N -0.427 119.859 120.200 0.143 0.000 2.265 206 E HA -0.170 4.180 4.350 0.000 0.000 0.196 206 E C 1.296 177.978 176.600 0.138 0.000 0.996 206 E CA 1.065 57.528 56.400 0.106 0.000 0.832 206 E CB -0.000 29.753 29.700 0.089 0.000 0.756 206 E HN 0.515 nan 8.360 nan 0.000 0.491 207 A N 0.318 123.261 122.820 0.205 0.000 2.178 207 A HA 0.190 4.510 4.320 0.000 0.000 0.211 207 A C 0.821 178.563 177.584 0.263 0.000 1.157 207 A CA 0.023 52.212 52.037 0.253 0.000 0.780 207 A CB 0.156 19.327 19.000 0.285 0.000 0.828 207 A HN 0.157 nan 8.150 nan 0.000 0.476 208 L N 0.583 121.928 121.223 0.203 0.000 2.331 208 L HA 0.439 4.779 4.340 0.000 0.000 0.275 208 L C 0.252 177.178 176.870 0.092 0.000 1.022 208 L CA -1.243 53.701 54.840 0.174 0.000 0.812 208 L CB 1.912 44.089 42.059 0.196 0.000 1.257 208 L HN 0.182 nan 8.230 nan 0.000 0.435 209 V N 0.257 120.212 119.914 0.069 0.000 3.139 209 V HA 0.216 4.336 4.120 0.000 0.000 0.307 209 V C -2.186 173.923 176.094 0.026 0.000 1.095 209 V CA -1.512 60.806 62.300 0.030 0.000 1.160 209 V CB -0.477 31.358 31.823 0.020 0.000 1.003 209 V HN 0.577 nan 8.190 nan 0.000 0.489 210 P HA 0.223 nan 4.420 nan 0.000 0.265 210 P C 0.963 178.270 177.300 0.012 0.000 1.193 210 P CA 1.554 64.651 63.100 -0.006 0.000 0.765 210 P CB 0.658 32.351 31.700 -0.013 0.000 0.823 211 G N 1.782 110.592 108.800 0.017 0.000 2.199 211 G HA2 -0.181 3.779 3.960 0.000 0.000 0.254 211 G HA3 -0.181 3.779 3.960 0.000 0.000 0.254 211 G C 0.592 175.531 174.900 0.066 0.000 0.982 211 G CA -0.065 45.059 45.100 0.039 0.000 0.632 211 G HN 0.893 nan 8.290 nan 0.000 0.529 212 G N -0.364 108.480 108.800 0.074 0.000 2.636 212 G HA2 0.522 4.482 3.960 0.000 0.000 0.246 212 G HA3 0.522 4.482 3.960 0.000 0.000 0.246 212 G C 0.107 175.090 174.900 0.139 0.000 1.216 212 G CA -0.106 45.056 45.100 0.105 0.000 0.854 212 G HN 0.578 nan 8.290 nan 0.000 0.572 213 R N -0.612 119.958 120.500 0.117 0.000 2.803 213 R HA 0.645 4.985 4.340 0.000 0.000 0.276 213 R C -0.627 175.691 176.300 0.030 0.000 0.978 213 R CA -0.667 55.483 56.100 0.084 0.000 0.939 213 R CB 2.339 32.639 30.300 0.000 0.000 1.179 213 R HN 0.646 nan 8.270 nan 0.000 0.472 214 A N 3.167 125.977 122.820 -0.016 0.000 2.343 214 A HA 0.598 4.918 4.320 0.000 0.000 0.308 214 A C -0.995 176.479 177.584 -0.184 0.000 1.092 214 A CA -0.698 51.250 52.037 -0.149 0.000 0.751 214 A CB 0.786 19.621 19.000 -0.275 0.000 1.203 214 A HN 0.571 nan 8.150 nan 0.000 0.452 215 L N 3.281 124.372 121.223 -0.221 0.000 2.318 215 L HA 0.466 4.806 4.340 0.000 0.000 0.277 215 L C -1.328 175.421 176.870 -0.202 0.000 1.008 215 L CA -0.634 54.084 54.840 -0.204 0.000 0.846 215 L CB 1.240 43.191 42.059 -0.180 0.000 1.220 215 L HN 0.442 nan 8.230 nan 0.000 0.423 216 L N 2.864 123.958 121.223 -0.215 0.000 2.305 216 L HA 0.726 5.066 4.340 0.000 0.000 0.284 216 L C 0.202 176.971 176.870 -0.168 0.000 1.013 216 L CA 0.299 54.921 54.840 -0.364 0.000 0.819 216 L CB 1.723 43.422 42.059 -0.599 0.000 1.227 216 L HN 0.555 nan 8.230 nan 0.000 0.417 217 T N 0.795 115.360 114.554 0.017 0.000 2.654 217 T HA 0.627 4.977 4.350 0.000 0.000 0.289 217 T C 0.479 175.332 174.700 0.255 0.000 1.062 217 T CA 0.125 62.296 62.100 0.118 0.000 1.041 217 T CB 1.440 70.329 68.868 0.035 0.000 1.417 217 T HN 0.879 nan 8.240 nan 0.000 0.510 218 G N 0.824 109.739 108.800 0.191 0.000 2.143 218 G HA2 -0.166 3.794 3.960 0.000 0.000 0.249 218 G HA3 -0.166 3.794 3.960 0.000 0.000 0.249 218 G C 0.044 175.242 174.900 0.497 0.000 0.981 218 G CA 0.307 45.535 45.100 0.213 0.000 0.665 218 G HN 0.772 nan 8.290 nan 0.000 0.528 219 I N 1.703 122.560 120.570 0.478 0.000 2.312 219 I HA 0.274 4.444 4.170 0.000 0.000 0.291 219 I C 0.639 176.952 176.117 0.327 0.000 1.031 219 I CA -1.161 60.370 61.300 0.384 0.000 1.293 219 I CB 0.966 39.124 38.000 0.265 0.000 1.403 219 I HN -0.132 nan 8.210 nan 0.000 0.484 220 L N 7.249 128.557 121.223 0.141 0.000 2.490 220 L HA -0.005 4.335 4.340 0.000 0.000 0.274 220 L C 1.718 178.539 176.870 -0.081 0.000 1.201 220 L CA 0.692 55.418 54.840 -0.190 0.000 0.869 220 L CB -0.014 41.896 42.059 -0.248 0.000 1.123 220 L HN 0.704 nan 8.230 nan 0.000 0.484 221 K N 2.163 122.480 120.400 -0.138 0.000 2.113 221 K HA -0.192 4.128 4.320 0.000 0.000 0.208 221 K C 0.698 177.273 176.600 -0.042 0.000 1.047 221 K CA 1.733 57.982 56.287 -0.063 0.000 0.928 221 K CB 0.318 32.766 32.500 -0.087 0.000 0.716 221 K HN 0.628 nan 8.250 nan 0.000 0.446 222 D N -0.105 120.256 120.400 -0.065 0.000 2.323 222 D HA -0.059 4.581 4.640 0.000 0.000 0.209 222 D C 1.381 177.673 176.300 -0.013 0.000 0.973 222 D CA 0.501 54.477 54.000 -0.040 0.000 0.874 222 D CB 0.185 40.952 40.800 -0.055 0.000 0.930 222 D HN 0.074 nan 8.370 nan 0.000 0.521 223 R N 0.425 120.924 120.500 -0.001 0.000 2.393 223 R HA 0.310 4.650 4.340 0.000 0.000 0.244 223 R C 1.572 177.903 176.300 0.052 0.000 0.920 223 R CA -0.103 56.016 56.100 0.031 0.000 1.076 223 R CB -0.056 30.274 30.300 0.050 0.000 1.119 223 R HN 0.037 nan 8.270 nan 0.000 0.524 224 A N 2.144 124.992 122.820 0.046 0.000 1.933 224 A HA -0.058 4.262 4.320 0.000 0.000 0.218 224 A C -0.618 177.004 177.584 0.062 0.000 1.175 224 A CA 1.037 53.111 52.037 0.063 0.000 0.628 224 A CB -0.973 18.059 19.000 0.053 0.000 0.814 224 A HN 0.138 nan 8.150 nan 0.000 0.444 225 P HA -0.143 nan 4.420 nan 0.000 0.216 225 P C 1.594 178.918 177.300 0.041 0.000 1.150 225 P CA 0.732 63.858 63.100 0.043 0.000 0.837 225 P CB -0.082 31.636 31.700 0.030 0.000 0.786 226 L N -0.397 120.849 121.223 0.039 0.000 1.990 226 L HA -0.195 4.145 4.340 0.000 0.000 0.213 226 L C 2.198 179.084 176.870 0.027 0.000 1.072 226 L CA 2.042 56.901 54.840 0.032 0.000 0.755 226 L CB -1.113 40.969 42.059 0.039 0.000 0.889 226 L HN -0.176 nan 8.230 nan 0.000 0.432 227 V N -0.317 119.624 119.914 0.045 0.000 2.358 227 V HA -0.241 3.879 4.120 0.000 0.000 0.246 227 V C 2.641 178.737 176.094 0.003 0.000 1.047 227 V CA 1.932 64.247 62.300 0.026 0.000 1.035 227 V CB -0.786 31.079 31.823 0.070 0.000 0.658 227 V HN 0.443 nan 8.190 nan 0.000 0.452 228 R N 0.076 120.626 120.500 0.084 0.000 2.096 228 R HA -0.246 4.094 4.340 0.000 0.000 0.240 228 R C 2.361 178.695 176.300 0.056 0.000 1.139 228 R CA 2.034 58.214 56.100 0.132 0.000 0.952 228 R CB -0.432 29.946 30.300 0.130 0.000 0.854 228 R HN 0.627 nan 8.270 nan 0.000 0.436 229 E N 0.596 120.816 120.200 0.034 0.000 2.023 229 E HA -0.208 4.142 4.350 0.000 0.000 0.196 229 E C 2.053 178.649 176.600 -0.006 0.000 1.003 229 E CA 1.351 57.763 56.400 0.019 0.000 0.809 229 E CB -0.079 29.631 29.700 0.016 0.000 0.755 229 E HN 0.374 nan 8.360 nan 0.000 0.449 230 A N 0.656 123.457 122.820 -0.032 0.000 1.933 230 A HA -0.191 4.129 4.320 0.000 0.000 0.218 230 A C 2.136 179.668 177.584 -0.087 0.000 1.175 230 A CA 1.597 53.600 52.037 -0.057 0.000 0.628 230 A CB -0.371 18.584 19.000 -0.075 0.000 0.814 230 A HN 0.279 nan 8.150 nan 0.000 0.444 231 M N -0.611 118.876 119.600 -0.188 0.000 2.200 231 M HA -0.013 4.467 4.480 0.000 0.000 0.265 231 M C 2.490 178.770 176.300 -0.035 0.000 1.066 231 M CA 1.407 56.513 55.300 -0.323 0.000 1.127 231 M CB -1.497 30.425 32.600 -1.131 0.000 1.379 231 M HN 0.480 nan 8.290 nan 0.000 0.420 232 A N 0.284 123.109 122.820 0.008 0.000 1.898 232 A HA 0.013 4.333 4.320 0.000 0.000 0.216 232 A C 2.407 180.029 177.584 0.064 0.000 1.181 232 A CA 1.871 53.958 52.037 0.082 0.000 0.620 232 A CB -1.434 17.616 19.000 0.083 0.000 0.819 232 A HN 0.498 nan 8.150 nan 0.000 0.442 233 G N -0.618 108.204 108.800 0.037 0.000 2.450 233 G HA2 0.032 3.992 3.960 0.000 0.000 0.220 233 G HA3 0.032 3.992 3.960 0.000 0.000 0.220 233 G C 1.491 176.412 174.900 0.036 0.000 1.130 233 G CA 1.214 46.330 45.100 0.027 0.000 0.760 233 G HN 0.843 nan 8.290 nan 0.000 0.557 234 A N -0.649 122.216 122.820 0.074 0.000 2.208 234 A HA 0.477 4.797 4.320 0.000 0.000 0.209 234 A C 1.929 179.533 177.584 0.034 0.000 1.161 234 A CA 1.339 53.439 52.037 0.104 0.000 0.782 234 A CB -0.256 18.881 19.000 0.228 0.000 0.816 234 A HN 1.572 nan 8.150 nan 0.000 0.477 235 G N -2.305 106.512 108.800 0.028 0.000 2.168 235 G HA2 -0.185 3.775 3.960 0.000 0.000 0.197 235 G HA3 -0.185 3.775 3.960 0.000 0.000 0.197 235 G C -0.065 174.759 174.900 -0.126 0.000 0.997 235 G CA -0.173 44.881 45.100 -0.077 0.000 0.658 235 G HN 0.261 nan 8.290 nan 0.000 0.513 236 F N 1.297 121.252 119.950 0.009 0.000 2.382 236 F HA 0.650 5.177 4.527 -0.000 0.000 0.331 236 F C 1.368 177.251 175.800 0.138 0.000 1.121 236 F CA -0.354 57.683 58.000 0.061 0.000 1.183 236 F CB 0.829 39.820 39.000 -0.015 0.000 1.207 236 F HN -0.023 nan 8.300 nan 0.000 0.555 237 R N 2.667 123.390 120.500 0.372 0.000 2.393 237 R HA 0.417 4.757 4.340 0.000 0.000 0.310 237 R C -2.783 173.699 176.300 0.303 0.000 0.968 237 R CA -1.986 54.273 56.100 0.264 0.000 0.867 237 R CB 0.746 31.137 30.300 0.152 0.000 1.124 237 R HN 0.239 nan 8.270 nan 0.000 0.450 238 P HA 0.143 nan 4.420 nan 0.000 0.278 238 P C -0.089 177.169 177.300 -0.070 0.000 1.238 238 P CA -0.292 62.755 63.100 -0.089 0.000 0.794 238 P CB 0.927 32.572 31.700 -0.092 0.000 0.955 239 L N 0.310 121.446 121.223 -0.145 0.000 2.600 239 L HA 0.330 4.670 4.340 0.000 0.000 0.213 239 L C 0.881 177.729 176.870 -0.036 0.000 1.045 239 L CA 0.380 55.198 54.840 -0.036 0.000 0.863 239 L CB 0.128 42.202 42.059 0.024 0.000 1.189 239 L HN 0.448 nan 8.230 nan 0.000 0.484 240 E N 0.557 120.703 120.200 -0.091 0.000 2.392 240 E HA 0.247 4.597 4.350 0.000 0.000 0.281 240 E C -1.761 174.779 176.600 -0.101 0.000 1.088 240 E CA -0.519 55.847 56.400 -0.058 0.000 0.850 240 E CB 1.593 31.297 29.700 0.007 0.000 1.267 240 E HN 0.095 nan 8.360 nan 0.000 0.438 241 E N 0.389 120.548 120.200 -0.068 0.000 2.277 241 E HA 0.803 5.153 4.350 0.000 0.000 0.266 241 E C -1.006 175.584 176.600 -0.017 0.000 0.901 241 E CA -1.186 55.179 56.400 -0.059 0.000 0.782 241 E CB 2.182 31.850 29.700 -0.053 0.000 1.228 241 E HN 0.638 nan 8.360 nan 0.000 0.424 242 A N 0.999 123.818 122.820 -0.001 0.000 2.454 242 A HA 0.879 5.199 4.320 0.000 0.000 0.302 242 A C -1.446 176.160 177.584 0.037 0.000 1.079 242 A CA -0.485 51.563 52.037 0.019 0.000 0.731 242 A CB 1.837 20.852 19.000 0.025 0.000 1.299 242 A HN 0.594 nan 8.150 nan 0.000 0.413 243 A N 0.553 123.401 122.820 0.045 0.000 2.515 243 A HA 0.824 5.144 4.320 0.000 0.000 0.298 243 A C -0.917 176.714 177.584 0.079 0.000 1.059 243 A CA -0.349 51.729 52.037 0.068 0.000 0.698 243 A CB 1.511 20.540 19.000 0.049 0.000 1.289 243 A HN 0.883 nan 8.150 nan 0.000 0.404 244 E N 1.194 121.469 120.200 0.125 0.000 2.294 244 E HA 0.477 4.827 4.350 0.000 0.000 0.272 244 E C 0.625 177.341 176.600 0.192 0.000 0.896 244 E CA 0.257 56.735 56.400 0.130 0.000 0.802 244 E CB 1.351 31.119 29.700 0.114 0.000 1.267 244 E HN 2.028 nan 8.360 nan 0.000 0.406 245 G N 4.271 113.146 108.800 0.125 0.000 2.622 245 G HA2 -0.356 3.604 3.960 0.000 0.000 0.307 245 G HA3 -0.356 3.604 3.960 0.000 0.000 0.307 245 G C 0.584 175.491 174.900 0.011 0.000 1.226 245 G CA 0.501 45.660 45.100 0.098 0.000 0.997 245 G HN 0.635 nan 8.290 nan 0.000 0.551 246 E N 0.775 120.897 120.200 -0.130 0.000 2.445 246 E HA 0.159 4.509 4.350 0.000 0.000 0.189 246 E C -0.149 176.090 176.600 -0.603 0.000 1.069 246 E CA 0.306 56.445 56.400 -0.436 0.000 0.871 246 E CB 0.102 29.438 29.700 -0.606 0.000 0.991 246 E HN 0.400 nan 8.360 nan 0.000 0.481 247 W N 0.343 121.656 121.300 0.022 0.000 2.736 247 W HA 0.389 5.049 4.660 0.000 0.000 0.335 247 W C -0.162 176.369 176.519 0.020 0.000 1.059 247 W CA -0.977 56.383 57.345 0.026 0.000 1.226 247 W CB 1.294 30.769 29.460 0.024 0.000 1.416 247 W HN -0.318 nan 8.180 nan 0.000 0.505 248 V N 0.905 120.985 119.914 0.277 0.000 3.040 248 V HA 0.764 4.884 4.120 0.000 0.000 0.312 248 V C -1.474 174.698 176.094 0.130 0.000 1.115 248 V CA -1.476 60.916 62.300 0.153 0.000 0.998 248 V CB 1.678 33.554 31.823 0.088 0.000 1.042 248 V HN 0.598 nan 8.190 nan 0.000 0.433 249 L N 3.182 124.445 121.223 0.065 0.000 2.341 249 L HA 0.755 5.095 4.340 0.000 0.000 0.278 249 L C -1.243 175.611 176.870 -0.027 0.000 1.005 249 L CA -0.534 54.316 54.840 0.018 0.000 0.818 249 L CB 1.455 43.516 42.059 0.004 0.000 1.259 249 L HN 0.762 nan 8.230 nan 0.000 0.418 250 L N 5.517 126.703 121.223 -0.061 0.000 2.356 250 L HA 0.801 5.141 4.340 0.000 0.000 0.277 250 L C -0.319 176.398 176.870 -0.255 0.000 0.996 250 L CA -0.616 54.132 54.840 -0.153 0.000 0.822 250 L CB 1.746 43.804 42.059 -0.001 0.000 1.256 250 L HN 0.711 nan 8.230 nan 0.000 0.413 251 A N 3.197 125.750 122.820 -0.444 0.000 2.330 251 A HA 0.858 5.178 4.320 0.000 0.000 0.327 251 A C -1.508 175.718 177.584 -0.597 0.000 1.155 251 A CA -0.297 51.504 52.037 -0.394 0.000 0.803 251 A CB 0.799 19.616 19.000 -0.305 0.000 1.208 251 A HN 0.599 nan 8.150 nan 0.000 0.477 252 Y N 0.001 120.217 120.300 -0.140 0.000 2.581 252 Y HA 0.653 5.203 4.550 0.000 0.000 0.345 252 Y C 0.677 176.644 175.900 0.112 0.000 1.036 252 Y CA -0.443 57.651 58.100 -0.010 0.000 1.042 252 Y CB 2.635 41.024 38.460 -0.118 0.000 1.289 252 Y HN 0.890 nan 8.280 nan 0.000 0.471 253 G N 0.841 109.891 108.800 0.416 0.000 2.542 253 G HA2 0.693 4.653 3.960 0.000 0.000 0.311 253 G HA3 0.693 4.653 3.960 0.000 0.000 0.311 253 G C -1.383 173.700 174.900 0.305 0.000 1.298 253 G CA -1.023 44.261 45.100 0.307 0.000 0.973 253 G HN 0.654 nan 8.290 nan 0.000 0.487 254 R N 0.000 120.577 120.500 0.128 0.000 2.786 254 R HA 0.000 4.340 4.340 0.000 0.000 0.208 254 R CA 0.000 56.015 56.100 -0.142 0.000 0.921 254 R CB 0.000 30.004 30.300 -0.493 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535