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 1va5_1_A DATA FIRST_RESID 0 DATA SEQUENCE MFSRPGLPVE YLQVPSASMG RDIKVQFQGG GPHAVYLLDG LRAQDDYNGW DATA SEQUENCE DINTPAFEEY YQSGLSVIMP VGGQSSFYTD WYQPSQSNGQ NYTYKWETFL DATA SEQUENCE TREMPAWLQA NKGVSPTGNA AVGLSMSGGS ALILAAYYPQ QFPYAASLSG DATA SEQUENCE FLNPSEGWWP TLIGLAMNDS GGYNANSMWG PSSDPAWKRN DPMVQIPRLV DATA SEQUENCE ANNTRIWVYC GNGTPSDLGG DNIPAKFLEG LTLRTNQTFR DTYAADGGRN DATA SEQUENCE GVFNFPPNGT HSWPYWNEQL VAMKADIQHV LNG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.446 176.300 0.243 0.000 1.140 0 M CA 0.000 55.359 55.300 0.098 0.000 0.988 0 M CB 0.000 32.656 32.600 0.093 0.000 1.302 1 F N -0.730 119.204 119.950 -0.026 0.000 2.746 1 F HA 0.357 4.883 4.527 -0.001 0.000 0.319 1 F C 0.223 176.010 175.800 -0.023 0.000 1.091 1 F CA -0.075 57.912 58.000 -0.021 0.000 0.957 1 F CB -0.166 38.829 39.000 -0.008 0.000 1.256 1 F HN 0.017 nan 8.300 nan 0.000 0.477 2 S N 2.721 118.170 115.700 -0.418 0.000 2.116 2 S HA 0.463 4.933 4.470 -0.000 0.000 0.173 2 S C 1.096 175.604 174.600 -0.154 0.000 1.419 2 S CA 2.105 60.137 58.200 -0.279 0.000 2.163 2 S CB 0.337 63.330 63.200 -0.345 0.000 0.340 2 S HN 0.903 nan 8.310 nan 0.000 0.358 3 R N -0.994 119.415 120.500 -0.151 0.000 3.602 3 R HA 0.213 4.553 4.340 -0.000 0.000 0.030 3 R C -2.430 173.836 176.300 -0.058 0.000 0.816 3 R CA 0.033 56.112 56.100 -0.034 0.000 2.885 3 R CB -1.626 28.713 30.300 0.065 0.000 1.029 3 R HN 0.481 nan 8.270 nan 0.000 0.515 4 P HA -0.004 nan 4.420 nan 0.000 0.280 4 P C 0.593 177.824 177.300 -0.116 0.000 1.279 4 P CA 2.115 65.156 63.100 -0.099 0.000 0.866 4 P CB 0.051 31.706 31.700 -0.075 0.000 0.770 5 G N -1.122 107.598 108.800 -0.134 0.000 2.425 5 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.177 5 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.177 5 G C -0.066 174.719 174.900 -0.191 0.000 0.999 5 G CA -0.151 44.873 45.100 -0.127 0.000 0.723 5 G HN 0.505 nan 8.290 nan 0.000 0.491 6 L N 1.820 122.888 121.223 -0.257 0.000 2.421 6 L HA 0.485 4.825 4.340 -0.000 0.000 0.263 6 L C -1.325 175.411 176.870 -0.224 0.000 1.122 6 L CA -1.976 52.643 54.840 -0.367 0.000 0.804 6 L CB 0.631 42.432 42.059 -0.430 0.000 1.150 6 L HN -0.061 nan 8.230 nan 0.000 0.457 7 P HA 0.098 nan 4.420 nan 0.000 0.226 7 P C -0.647 176.550 177.300 -0.173 0.000 1.783 7 P CA -0.000 63.041 63.100 -0.097 0.000 0.980 7 P CB -0.007 31.688 31.700 -0.008 0.000 1.967 8 V N 1.904 121.666 119.914 -0.254 0.000 2.432 8 V HA 0.184 4.304 4.120 -0.000 0.000 0.275 8 V C 0.764 176.755 176.094 -0.172 0.000 1.043 8 V CA -0.242 61.801 62.300 -0.428 0.000 0.925 8 V CB 1.253 32.665 31.823 -0.685 0.000 0.985 8 V HN 0.302 nan 8.190 nan 0.000 0.466 9 E N 3.400 123.523 120.200 -0.129 0.000 2.232 9 E HA 0.543 4.893 4.350 -0.000 0.000 0.264 9 E C -1.731 174.826 176.600 -0.071 0.000 0.973 9 E CA -0.766 55.674 56.400 0.066 0.000 0.849 9 E CB 2.053 31.856 29.700 0.171 0.000 1.198 9 E HN 0.586 nan 8.360 nan 0.000 0.407 10 Y N 0.886 121.218 120.300 0.053 0.000 2.338 10 Y HA 0.332 4.881 4.550 -0.001 0.000 0.328 10 Y C -0.373 175.532 175.900 0.010 0.000 0.965 10 Y CA -0.540 57.584 58.100 0.040 0.000 1.208 10 Y CB 0.742 39.217 38.460 0.026 0.000 1.132 10 Y HN 0.199 nan 8.280 nan 0.000 0.469 11 L N 3.332 124.581 121.223 0.042 0.000 2.334 11 L HA 0.583 4.923 4.340 -0.000 0.000 0.270 11 L C -0.321 176.461 176.870 -0.148 0.000 1.018 11 L CA -1.176 53.612 54.840 -0.087 0.000 0.811 11 L CB 1.323 43.209 42.059 -0.289 0.000 1.271 11 L HN 0.344 nan 8.230 nan 0.000 0.443 12 Q N 2.277 121.956 119.800 -0.201 0.000 2.413 12 Q HA 0.365 4.705 4.340 -0.000 0.000 0.258 12 Q C -1.151 174.639 176.000 -0.351 0.000 1.037 12 Q CA -0.364 55.328 55.803 -0.185 0.000 0.764 12 Q CB 2.152 30.847 28.738 -0.072 0.000 1.217 12 Q HN 0.340 nan 8.270 nan 0.000 0.490 13 V N 4.927 124.586 119.914 -0.424 0.000 2.333 13 V HA 0.292 4.412 4.120 -0.000 0.000 0.274 13 V C -2.163 173.832 176.094 -0.165 0.000 1.028 13 V CA -1.970 60.001 62.300 -0.548 0.000 0.851 13 V CB 1.281 32.783 31.823 -0.536 0.000 1.000 13 V HN 0.466 nan 8.190 nan 0.000 0.456 14 P HA 0.074 nan 4.420 nan 0.000 0.268 14 P C -0.318 177.012 177.300 0.051 0.000 1.204 14 P CA 0.317 63.416 63.100 -0.002 0.000 0.768 14 P CB 0.587 32.324 31.700 0.061 0.000 0.842 15 S N 2.637 118.321 115.700 -0.026 0.000 2.601 15 S HA 0.490 4.960 4.470 -0.000 0.000 0.312 15 S C 1.200 175.791 174.600 -0.016 0.000 1.107 15 S CA -0.322 57.880 58.200 0.005 0.000 1.129 15 S CB -0.082 63.001 63.200 -0.194 0.000 0.982 15 S HN 0.388 nan 8.310 nan 0.000 0.469 16 A N 3.835 126.675 122.820 0.033 0.000 1.933 16 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 16 A C 2.311 179.909 177.584 0.023 0.000 1.175 16 A CA 2.032 54.083 52.037 0.024 0.000 0.628 16 A CB -0.981 18.044 19.000 0.042 0.000 0.814 16 A HN 1.150 nan 8.150 nan 0.000 0.444 17 S N -0.785 114.938 115.700 0.039 0.000 2.406 17 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 17 S C 1.725 176.351 174.600 0.045 0.000 1.020 17 S CA 1.493 59.725 58.200 0.054 0.000 0.965 17 S CB -0.387 62.861 63.200 0.080 0.000 0.798 17 S HN 0.505 nan 8.310 nan 0.000 0.488 18 M N 0.708 120.300 119.600 -0.013 0.000 2.428 18 M HA 0.286 4.766 4.480 -0.000 0.000 0.239 18 M C 1.324 177.543 176.300 -0.135 0.000 1.121 18 M CA 0.429 55.714 55.300 -0.026 0.000 1.019 18 M CB 0.262 32.789 32.600 -0.121 0.000 1.485 18 M HN 0.552 nan 8.290 nan 0.000 0.484 19 G N 3.368 112.105 108.800 -0.104 0.000 2.249 19 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.273 19 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.273 19 G C -0.047 174.737 174.900 -0.194 0.000 1.036 19 G CA 0.813 45.845 45.100 -0.115 0.000 0.824 19 G HN 0.613 nan 8.290 nan 0.000 0.504 20 R N -1.986 118.371 120.500 -0.237 0.000 2.733 20 R HA 0.624 4.964 4.340 -0.000 0.000 0.272 20 R C -1.825 174.333 176.300 -0.236 0.000 1.029 20 R CA -1.194 54.748 56.100 -0.262 0.000 0.888 20 R CB 0.712 30.767 30.300 -0.407 0.000 1.251 20 R HN -0.034 nan 8.270 nan 0.000 0.464 21 D N 1.165 121.444 120.400 -0.203 0.000 2.210 21 D HA 0.337 4.977 4.640 -0.000 0.000 0.249 21 D C -0.123 176.031 176.300 -0.244 0.000 1.078 21 D CA -0.198 53.690 54.000 -0.187 0.000 0.875 21 D CB 1.281 42.007 40.800 -0.124 0.000 1.175 21 D HN 0.274 nan 8.370 nan 0.000 0.440 22 I N 1.635 122.019 120.570 -0.310 0.000 2.336 22 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 22 I C 0.717 176.735 176.117 -0.166 0.000 0.991 22 I CA -0.686 60.395 61.300 -0.365 0.000 1.227 22 I CB 1.030 38.473 38.000 -0.929 0.000 1.366 22 I HN 0.133 nan 8.210 nan 0.000 0.466 23 K N 5.473 125.829 120.400 -0.072 0.000 2.298 23 K HA 0.506 4.826 4.320 -0.000 0.000 0.280 23 K C -1.220 175.404 176.600 0.039 0.000 1.032 23 K CA -0.227 56.049 56.287 -0.018 0.000 0.958 23 K CB 0.932 33.441 32.500 0.014 0.000 0.978 23 K HN 0.428 nan 8.250 nan 0.000 0.472 24 V N 4.525 124.446 119.914 0.012 0.000 2.623 24 V HA 0.178 4.298 4.120 -0.000 0.000 0.304 24 V C -0.824 175.279 176.094 0.014 0.000 1.054 24 V CA -0.918 61.409 62.300 0.045 0.000 0.882 24 V CB 1.800 33.623 31.823 -0.000 0.000 1.002 24 V HN 0.827 nan 8.190 nan 0.000 0.424 25 Q N 3.403 123.228 119.800 0.042 0.000 2.256 25 Q HA 0.621 4.961 4.340 -0.000 0.000 0.254 25 Q C -1.363 174.735 176.000 0.163 0.000 0.916 25 Q CA -0.249 55.525 55.803 -0.048 0.000 0.932 25 Q CB 2.164 30.925 28.738 0.039 0.000 1.207 25 Q HN 0.635 nan 8.270 nan 0.000 0.426 26 F N 1.749 121.612 119.950 -0.145 0.000 2.581 26 F HA 0.287 4.814 4.527 -0.001 0.000 0.311 26 F C -1.329 174.373 175.800 -0.163 0.000 1.113 26 F CA -0.533 57.428 58.000 -0.065 0.000 0.935 26 F CB 1.925 40.899 39.000 -0.043 0.000 1.232 26 F HN 0.402 nan 8.300 nan 0.000 0.445 27 Q N 4.366 123.610 119.800 -0.928 0.000 2.303 27 Q HA 0.552 4.892 4.340 -0.000 0.000 0.267 27 Q C -0.346 175.057 176.000 -0.994 0.000 1.011 27 Q CA -0.742 54.616 55.803 -0.741 0.000 0.740 27 Q CB 1.734 30.250 28.738 -0.369 0.000 1.250 27 Q HN 1.002 nan 8.270 nan 0.000 0.458 28 G N 0.759 109.119 108.800 -0.734 0.000 2.653 28 G HA2 0.490 4.450 3.960 -0.000 0.000 0.265 28 G HA3 0.490 4.450 3.960 -0.000 0.000 0.265 28 G C 0.568 175.376 174.900 -0.154 0.000 1.237 28 G CA 0.170 45.058 45.100 -0.354 0.000 0.946 28 G HN 0.989 nan 8.290 nan 0.000 0.522 29 G N -2.620 106.147 108.800 -0.055 0.000 3.732 29 G HA2 0.521 4.481 3.960 -0.000 0.000 0.220 29 G HA3 0.521 4.481 3.960 -0.000 0.000 0.220 29 G C 0.279 175.158 174.900 -0.035 0.000 0.903 29 G CA 0.662 45.730 45.100 -0.053 0.000 0.896 29 G HN 2.110 nan 8.290 nan 0.000 0.685 30 G N -0.510 108.287 108.800 -0.006 0.000 2.361 30 G HA2 0.604 4.564 3.960 -0.000 0.000 0.299 30 G HA3 0.604 4.564 3.960 -0.000 0.000 0.299 30 G C -1.969 172.924 174.900 -0.012 0.000 1.544 30 G CA 0.300 45.393 45.100 -0.012 0.000 0.860 30 G HN 0.100 nan 8.290 nan 0.000 0.610 31 P HA -0.047 nan 4.420 nan 0.000 0.221 31 P C 0.074 177.228 177.300 -0.243 0.000 1.150 31 P CA 0.941 63.920 63.100 -0.200 0.000 0.800 31 P CB 0.118 31.615 31.700 -0.339 0.000 0.787 32 H N 0.131 119.232 119.070 0.053 0.000 2.479 32 H HA 0.645 5.201 4.556 0.000 0.000 0.335 32 H C 0.075 175.455 175.328 0.088 0.000 1.142 32 H CA -0.656 55.431 56.048 0.065 0.000 1.234 32 H CB 1.817 31.601 29.762 0.036 0.000 1.503 32 H HN 0.073 nan 8.280 nan 0.000 0.510 33 A N 1.880 124.865 122.820 0.274 0.000 2.479 33 A HA 0.581 4.901 4.320 -0.000 0.000 0.296 33 A C -0.930 176.797 177.584 0.239 0.000 1.121 33 A CA -0.665 51.507 52.037 0.225 0.000 0.743 33 A CB 1.391 20.535 19.000 0.241 0.000 1.323 33 A HN 0.391 nan 8.150 nan 0.000 0.415 34 V N 1.395 121.376 119.914 0.111 0.000 2.347 34 V HA 0.294 4.414 4.120 -0.000 0.000 0.280 34 V C -1.359 174.781 176.094 0.076 0.000 1.021 34 V CA -0.317 61.993 62.300 0.017 0.000 0.847 34 V CB 0.668 32.326 31.823 -0.275 0.000 0.990 34 V HN 0.674 nan 8.190 nan 0.000 0.444 35 Y N 5.305 125.555 120.300 -0.083 0.000 2.504 35 Y HA 0.424 4.974 4.550 0.000 0.000 0.351 35 Y C 0.329 176.089 175.900 -0.234 0.000 0.988 35 Y CA -0.882 57.170 58.100 -0.081 0.000 1.239 35 Y CB 0.781 39.250 38.460 0.016 0.000 1.128 35 Y HN 0.452 nan 8.280 nan 0.000 0.525 36 L N 6.123 127.234 121.223 -0.186 0.000 2.270 36 L HA 0.317 4.657 4.340 -0.000 0.000 0.286 36 L C -0.365 176.477 176.870 -0.047 0.000 1.059 36 L CA -0.218 54.415 54.840 -0.344 0.000 0.839 36 L CB 0.122 41.717 42.059 -0.772 0.000 1.221 36 L HN 0.441 nan 8.230 nan 0.000 0.431 37 L N 2.124 123.333 121.223 -0.023 0.000 2.395 37 L HA 0.297 4.637 4.340 -0.000 0.000 0.269 37 L C 0.475 177.473 176.870 0.214 0.000 1.133 37 L CA -0.321 54.433 54.840 -0.143 0.000 0.812 37 L CB 0.826 42.577 42.059 -0.513 0.000 1.125 37 L HN 0.497 nan 8.230 nan 0.000 0.452 38 D N 0.633 121.190 120.400 0.262 0.000 2.451 38 D HA 0.340 4.980 4.640 -0.000 0.000 0.259 38 D C 0.154 176.500 176.300 0.077 0.000 1.201 38 D CA -0.073 54.064 54.000 0.230 0.000 1.028 38 D CB 1.641 42.557 40.800 0.193 0.000 1.095 38 D HN 0.567 nan 8.370 nan 0.000 0.539 39 G N -0.372 108.424 108.800 -0.006 0.000 2.531 39 G HA2 0.222 4.182 3.960 -0.000 0.000 0.281 39 G HA3 0.222 4.182 3.960 -0.000 0.000 0.281 39 G C 0.836 175.643 174.900 -0.155 0.000 1.382 39 G CA -0.367 44.640 45.100 -0.156 0.000 1.045 39 G HN 0.449 nan 8.290 nan 0.000 0.533 40 L N -0.643 120.483 121.223 -0.160 0.000 2.042 40 L HA 0.031 4.371 4.340 -0.000 0.000 0.210 40 L C 2.426 179.228 176.870 -0.113 0.000 1.076 40 L CA 1.558 56.284 54.840 -0.190 0.000 0.749 40 L CB -0.173 41.825 42.059 -0.101 0.000 0.893 40 L HN 0.433 nan 8.230 nan 0.000 0.432 41 R N 0.290 120.785 120.500 -0.009 0.000 2.752 41 R HA 0.334 4.674 4.340 -0.000 0.000 0.279 41 R C 0.417 176.733 176.300 0.026 0.000 1.212 41 R CA 0.220 56.340 56.100 0.033 0.000 1.169 41 R CB -0.468 29.891 30.300 0.098 0.000 1.286 41 R HN 0.346 nan 8.270 nan 0.000 0.564 42 A N 1.599 124.393 122.820 -0.042 0.000 2.580 42 A HA -0.077 4.243 4.320 -0.000 0.000 0.244 42 A C 0.247 177.826 177.584 -0.008 0.000 1.045 42 A CA 0.465 52.480 52.037 -0.037 0.000 0.761 42 A CB 0.186 19.090 19.000 -0.159 0.000 0.962 42 A HN 0.386 nan 8.150 nan 0.000 0.512 43 Q N 0.864 120.686 119.800 0.037 0.000 2.199 43 Q HA 0.254 4.594 4.340 -0.000 0.000 0.232 43 Q C -0.406 175.621 176.000 0.045 0.000 0.969 43 Q CA -0.830 55.003 55.803 0.051 0.000 0.925 43 Q CB 0.829 29.610 28.738 0.073 0.000 1.198 43 Q HN 0.724 nan 8.270 nan 0.000 0.494 44 D N 0.154 120.576 120.400 0.038 0.000 2.350 44 D HA -0.073 4.567 4.640 -0.000 0.000 0.213 44 D C 0.583 176.860 176.300 -0.039 0.000 1.031 44 D CA 0.574 54.588 54.000 0.023 0.000 0.861 44 D CB 0.245 41.063 40.800 0.030 0.000 0.926 44 D HN 0.498 nan 8.370 nan 0.000 0.520 45 D N -0.991 119.360 120.400 -0.081 0.000 2.369 45 D HA -0.083 4.557 4.640 -0.000 0.000 0.231 45 D C 0.118 176.098 176.300 -0.533 0.000 0.967 45 D CA 0.652 54.457 54.000 -0.326 0.000 0.905 45 D CB -0.181 40.430 40.800 -0.315 0.000 1.044 45 D HN 0.132 nan 8.370 nan 0.000 0.487 46 Y N -0.289 120.069 120.300 0.096 0.000 2.524 46 Y HA 0.305 4.854 4.550 -0.000 0.000 0.347 46 Y C 0.198 176.138 175.900 0.066 0.000 1.005 46 Y CA -1.415 56.750 58.100 0.109 0.000 1.025 46 Y CB 1.201 39.719 38.460 0.097 0.000 1.275 46 Y HN -0.158 nan 8.280 nan 0.000 0.460 47 N N 0.727 119.568 118.700 0.235 0.000 2.518 47 N HA 0.022 4.762 4.740 -0.000 0.000 0.266 47 N C 1.136 176.680 175.510 0.057 0.000 1.196 47 N CA 0.881 54.024 53.050 0.156 0.000 0.947 47 N CB 1.769 40.362 38.487 0.176 0.000 1.098 47 N HN 1.020 nan 8.380 nan 0.000 0.450 48 G N 2.366 111.152 108.800 -0.023 0.000 2.475 48 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 48 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 48 G C 1.116 175.502 174.900 -0.857 0.000 1.125 48 G CA 0.396 45.261 45.100 -0.391 0.000 0.755 48 G HN 0.770 nan 8.290 nan 0.000 0.565 49 W N 0.331 121.381 121.300 -0.417 0.000 2.388 49 W HA 0.065 4.725 4.660 -0.000 0.000 0.294 49 W C 2.267 178.568 176.519 -0.362 0.000 1.212 49 W CA 0.847 57.972 57.345 -0.367 0.000 1.271 49 W CB -0.034 29.307 29.460 -0.198 0.000 1.126 49 W HN 0.173 nan 8.180 nan 0.000 0.535 50 D N 0.115 120.481 120.400 -0.056 0.000 2.149 50 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 50 D C 1.922 178.150 176.300 -0.120 0.000 0.972 50 D CA 1.264 55.239 54.000 -0.043 0.000 0.835 50 D CB -0.263 40.608 40.800 0.118 0.000 0.966 50 D HN 0.078 nan 8.370 nan 0.000 0.476 51 I N 0.354 120.805 120.570 -0.199 0.000 2.252 51 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 51 I C 1.537 177.470 176.117 -0.308 0.000 1.102 51 I CA 0.922 62.070 61.300 -0.252 0.000 1.385 51 I CB -0.170 37.689 38.000 -0.235 0.000 1.064 51 I HN 0.048 nan 8.210 nan 0.000 0.414 52 N N -0.121 118.280 118.700 -0.497 0.000 2.254 52 N HA 0.053 4.793 4.740 -0.000 0.000 0.190 52 N C 0.484 175.873 175.510 -0.202 0.000 1.107 52 N CA 0.492 53.265 53.050 -0.461 0.000 0.869 52 N CB 0.824 38.721 38.487 -0.982 0.000 0.983 52 N HN 0.420 nan 8.380 nan 0.000 0.487 53 T N -2.454 112.033 114.554 -0.111 0.000 2.841 53 T HA 0.433 4.783 4.350 -0.000 0.000 0.296 53 T C -2.971 171.781 174.700 0.087 0.000 1.166 53 T CA -1.576 60.567 62.100 0.071 0.000 1.007 53 T CB 2.752 71.770 68.868 0.249 0.000 1.253 53 T HN -0.311 nan 8.240 nan 0.000 0.511 54 P HA 0.387 nan 4.420 nan 0.000 0.243 54 P C 1.124 178.502 177.300 0.129 0.000 1.672 54 P CA -0.188 63.001 63.100 0.148 0.000 1.000 54 P CB -0.304 31.518 31.700 0.204 0.000 1.562 55 A N -0.110 122.754 122.820 0.074 0.000 1.881 55 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 55 A C 1.860 179.425 177.584 -0.031 0.000 1.215 55 A CA 1.817 53.824 52.037 -0.051 0.000 0.648 55 A CB -1.851 16.997 19.000 -0.253 0.000 0.832 55 A HN 0.205 nan 8.150 nan 0.000 0.455 56 F N -0.588 119.370 119.950 0.013 0.000 2.095 56 F HA -0.189 4.338 4.527 0.001 0.000 0.298 56 F C 2.524 178.364 175.800 0.067 0.000 1.104 56 F CA 1.655 59.657 58.000 0.003 0.000 1.232 56 F CB -0.177 38.797 39.000 -0.044 0.000 0.987 56 F HN 0.412 nan 8.300 nan 0.000 0.475 57 E N 0.619 120.970 120.200 0.251 0.000 2.110 57 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 57 E C 1.845 178.567 176.600 0.203 0.000 0.988 57 E CA 1.456 57.963 56.400 0.178 0.000 0.804 57 E CB -0.079 29.704 29.700 0.138 0.000 0.745 57 E HN 0.486 nan 8.360 nan 0.000 0.458 58 E N -0.929 119.390 120.200 0.198 0.000 2.204 58 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 58 E C 0.865 177.533 176.600 0.114 0.000 0.989 58 E CA 0.799 57.295 56.400 0.160 0.000 0.824 58 E CB 0.082 29.895 29.700 0.189 0.000 0.756 58 E HN 0.370 nan 8.360 nan 0.000 0.477 59 Y N -1.253 119.065 120.300 0.030 0.000 2.507 59 Y HA 0.117 4.667 4.550 -0.000 0.000 0.254 59 Y C -0.173 175.760 175.900 0.055 0.000 1.171 59 Y CA -0.804 57.294 58.100 -0.003 0.000 1.238 59 Y CB -0.033 38.387 38.460 -0.067 0.000 1.148 59 Y HN 0.018 nan 8.280 nan 0.000 0.525 60 Y N 2.027 122.373 120.300 0.077 0.000 2.544 60 Y HA 0.095 4.644 4.550 -0.002 0.000 0.330 60 Y C 0.858 176.748 175.900 -0.016 0.000 1.136 60 Y CA -0.039 58.079 58.100 0.030 0.000 1.417 60 Y CB 0.214 38.692 38.460 0.030 0.000 1.229 60 Y HN 0.338 nan 8.280 nan 0.000 0.532 61 Q N 2.543 122.022 119.800 -0.534 0.000 2.494 61 Q HA -0.251 4.088 4.340 -0.000 0.000 0.272 61 Q C 0.926 176.777 176.000 -0.248 0.000 1.145 61 Q CA 0.800 56.314 55.803 -0.481 0.000 0.943 61 Q CB -1.634 26.734 28.738 -0.618 0.000 1.338 61 Q HN 0.846 nan 8.270 nan 0.000 0.492 62 S N -2.351 113.245 115.700 -0.174 0.000 2.548 62 S HA 0.351 4.821 4.470 -0.000 0.000 0.215 62 S C 1.400 175.925 174.600 -0.124 0.000 0.976 62 S CA 0.633 58.733 58.200 -0.166 0.000 0.908 62 S CB 1.054 64.132 63.200 -0.202 0.000 0.781 62 S HN 1.057 nan 8.310 nan 0.000 0.519 63 G N 0.665 109.404 108.800 -0.102 0.000 2.157 63 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.248 63 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.248 63 G C -0.234 174.652 174.900 -0.023 0.000 0.979 63 G CA 0.305 45.363 45.100 -0.069 0.000 0.650 63 G HN 0.547 nan 8.290 nan 0.000 0.529 64 L N 0.643 121.864 121.223 -0.004 0.000 2.381 64 L HA 0.693 5.033 4.340 -0.000 0.000 0.268 64 L C 0.424 177.311 176.870 0.029 0.000 0.997 64 L CA -0.978 53.889 54.840 0.045 0.000 0.818 64 L CB 2.210 44.321 42.059 0.087 0.000 1.310 64 L HN 0.072 nan 8.230 nan 0.000 0.416 65 S N 0.763 116.477 115.700 0.023 0.000 2.632 65 S HA 0.603 5.073 4.470 -0.000 0.000 0.267 65 S C -0.383 174.174 174.600 -0.070 0.000 1.276 65 S CA -0.538 57.619 58.200 -0.071 0.000 0.998 65 S CB 1.739 64.951 63.200 0.021 0.000 0.953 65 S HN 0.299 nan 8.310 nan 0.000 0.547 66 V N 2.817 122.622 119.914 -0.181 0.000 2.483 66 V HA 0.464 4.584 4.120 -0.000 0.000 0.297 66 V C -0.680 175.389 176.094 -0.042 0.000 1.027 66 V CA -0.454 61.781 62.300 -0.109 0.000 0.855 66 V CB 1.294 33.093 31.823 -0.040 0.000 0.995 66 V HN 0.701 nan 8.190 nan 0.000 0.424 67 I N 5.557 126.099 120.570 -0.045 0.000 2.362 67 I HA 0.497 4.667 4.170 -0.000 0.000 0.289 67 I C -0.273 175.814 176.117 -0.050 0.000 0.994 67 I CA -0.280 61.025 61.300 0.009 0.000 1.158 67 I CB 1.654 39.514 38.000 -0.233 0.000 1.315 67 I HN 0.441 nan 8.210 nan 0.000 0.451 68 M N 8.744 128.379 119.600 0.058 0.000 2.016 68 M HA 0.338 4.818 4.480 -0.000 0.000 0.315 68 M C -2.574 173.809 176.300 0.138 0.000 0.930 68 M CA -1.672 53.664 55.300 0.059 0.000 0.899 68 M CB 1.573 34.208 32.600 0.059 0.000 1.401 68 M HN 0.165 nan 8.290 nan 0.000 0.386 69 P HA 0.209 nan 4.420 nan 0.000 0.275 69 P C -0.817 176.654 177.300 0.286 0.000 1.228 69 P CA -0.273 63.019 63.100 0.320 0.000 0.786 69 P CB 1.389 33.425 31.700 0.559 0.000 0.927 70 V N 1.916 121.998 119.914 0.280 0.000 2.513 70 V HA 0.749 4.869 4.120 -0.000 0.000 0.299 70 V C 0.769 176.997 176.094 0.223 0.000 1.035 70 V CA 0.559 62.977 62.300 0.196 0.000 0.889 70 V CB 0.636 32.534 31.823 0.126 0.000 0.988 70 V HN 1.143 nan 8.190 nan 0.000 0.440 71 G N 2.935 111.797 108.800 0.103 0.000 2.526 71 G HA2 0.452 4.411 3.960 -0.000 0.000 0.250 71 G HA3 0.452 4.411 3.960 -0.000 0.000 0.250 71 G C 0.476 175.246 174.900 -0.216 0.000 1.289 71 G CA -0.247 44.900 45.100 0.078 0.000 0.947 71 G HN 2.203 nan 8.290 nan 0.000 0.517 72 G N -1.058 107.650 108.800 -0.154 0.000 2.204 72 G HA2 0.064 4.024 3.960 -0.000 0.000 0.244 72 G HA3 0.064 4.024 3.960 -0.000 0.000 0.244 72 G C 0.441 174.874 174.900 -0.779 0.000 1.062 72 G CA 1.446 46.087 45.100 -0.764 0.000 0.798 72 G HN 1.620 nan 8.290 nan 0.000 0.496 73 Q N -0.044 119.535 119.800 -0.369 0.000 2.304 73 Q HA 0.301 4.641 4.340 -0.000 0.000 0.315 73 Q C 1.308 176.951 176.000 -0.596 0.000 1.075 73 Q CA 1.037 56.627 55.803 -0.355 0.000 0.988 73 Q CB -0.011 28.664 28.738 -0.106 0.000 1.146 73 Q HN 0.987 nan 8.270 nan 0.000 0.383 74 S N 1.250 116.681 115.700 -0.450 0.000 3.473 74 S HA -0.240 4.230 4.470 -0.000 0.000 0.339 74 S C 0.823 175.300 174.600 -0.204 0.000 1.148 74 S CA 0.970 58.984 58.200 -0.311 0.000 0.969 74 S CB -1.648 61.465 63.200 -0.145 0.000 0.936 74 S HN 0.904 nan 8.310 nan 0.000 0.530 75 S N -0.229 115.136 115.700 -0.558 0.000 2.478 75 S HA 0.215 4.685 4.470 -0.000 0.000 0.222 75 S C 0.854 175.425 174.600 -0.048 0.000 1.008 75 S CA 0.582 58.492 58.200 -0.483 0.000 0.928 75 S CB -0.566 61.698 63.200 -1.560 0.000 0.781 75 S HN 0.693 nan 8.310 nan 0.000 0.518 76 F N -0.116 119.587 119.950 -0.411 0.000 3.048 76 F HA -0.284 4.243 4.527 0.000 0.000 0.287 76 F C 0.139 175.937 175.800 -0.003 0.000 0.796 76 F CA 0.613 58.500 58.000 -0.188 0.000 1.111 76 F CB -2.696 36.150 39.000 -0.256 0.000 1.320 76 F HN 0.295 nan 8.300 nan 0.000 0.430 77 Y N -1.452 118.795 120.300 -0.088 0.000 3.225 77 Y HA -0.312 4.238 4.550 -0.000 0.000 0.211 77 Y C 0.948 177.020 175.900 0.287 0.000 1.223 77 Y CA 1.180 59.297 58.100 0.029 0.000 1.284 77 Y CB -1.645 36.824 38.460 0.014 0.000 1.367 77 Y HN 0.382 nan 8.280 nan 0.000 0.566 78 T N -0.836 113.976 114.554 0.429 0.000 2.910 78 T HA 0.472 4.822 4.350 -0.000 0.000 0.287 78 T C -0.607 174.403 174.700 0.517 0.000 1.050 78 T CA -0.823 61.559 62.100 0.470 0.000 1.011 78 T CB 1.210 70.395 68.868 0.528 0.000 1.195 78 T HN 0.029 nan 8.240 nan 0.000 0.540 79 D N 1.899 122.545 120.400 0.410 0.000 2.347 79 D HA 0.316 4.956 4.640 -0.000 0.000 0.235 79 D C -0.706 175.814 176.300 0.368 0.000 1.149 79 D CA -0.080 54.145 54.000 0.374 0.000 0.850 79 D CB 0.284 41.225 40.800 0.234 0.000 1.061 79 D HN 0.329 nan 8.370 nan 0.000 0.487 80 W N 1.883 123.255 121.300 0.119 0.000 2.184 80 W HA 0.094 4.754 4.660 -0.000 0.000 0.338 80 W C 1.232 177.796 176.519 0.075 0.000 1.257 80 W CA -0.497 56.885 57.345 0.062 0.000 1.243 80 W CB -0.015 29.519 29.460 0.123 0.000 1.122 80 W HN 0.496 nan 8.180 nan 0.000 0.585 81 Y N 0.378 120.852 120.300 0.290 0.000 2.242 81 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 81 Y C 1.270 177.293 175.900 0.205 0.000 1.137 81 Y CA 1.801 60.023 58.100 0.203 0.000 1.181 81 Y CB -0.049 38.495 38.460 0.141 0.000 0.989 81 Y HN 0.391 nan 8.280 nan 0.000 0.527 82 Q N -1.956 118.096 119.800 0.419 0.000 2.782 82 Q HA 0.395 4.735 4.340 -0.000 0.000 0.308 82 Q C -3.210 172.935 176.000 0.241 0.000 0.883 82 Q CA -2.273 53.694 55.803 0.273 0.000 0.755 82 Q CB 2.149 31.012 28.738 0.207 0.000 1.454 82 Q HN -0.267 nan 8.270 nan 0.000 0.452 83 P HA -0.009 nan 4.420 nan 0.000 0.269 83 P C -0.606 176.711 177.300 0.028 0.000 1.215 83 P CA 0.051 63.110 63.100 -0.069 0.000 0.780 83 P CB 0.708 32.354 31.700 -0.091 0.000 0.898 84 S N 2.496 118.152 115.700 -0.073 0.000 2.506 84 S HA -0.011 4.459 4.470 -0.000 0.000 0.291 84 S C 0.201 174.806 174.600 0.009 0.000 1.230 84 S CA -0.335 57.921 58.200 0.093 0.000 1.107 84 S CB -0.727 62.459 63.200 -0.023 0.000 0.942 84 S HN 0.163 nan 8.310 nan 0.000 0.502 85 Q N 3.749 123.594 119.800 0.075 0.000 2.513 85 Q HA 0.197 4.537 4.340 -0.000 0.000 0.227 85 Q C 0.903 176.910 176.000 0.011 0.000 1.257 85 Q CA 0.075 55.897 55.803 0.031 0.000 0.915 85 Q CB 0.103 28.873 28.738 0.053 0.000 1.507 85 Q HN 0.941 nan 8.270 nan 0.000 0.543 86 S N 0.598 116.275 115.700 -0.038 0.000 4.987 86 S HA -0.123 4.347 4.470 -0.000 0.000 0.123 86 S C 0.629 175.170 174.600 -0.098 0.000 1.018 86 S CA 0.109 58.279 58.200 -0.050 0.000 1.391 86 S CB -0.767 62.416 63.200 -0.029 0.000 1.576 86 S HN 0.595 nan 8.310 nan 0.000 0.424 87 N N 1.805 120.397 118.700 -0.180 0.000 2.251 87 N HA 0.445 5.185 4.740 -0.000 0.000 0.217 87 N C 1.145 176.540 175.510 -0.191 0.000 1.124 87 N CA 0.129 53.049 53.050 -0.218 0.000 0.843 87 N CB 0.712 38.972 38.487 -0.379 0.000 1.024 87 N HN 1.117 nan 8.380 nan 0.000 0.501 88 G N 1.316 110.028 108.800 -0.148 0.000 2.160 88 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.251 88 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.251 88 G C -0.176 174.643 174.900 -0.134 0.000 1.008 88 G CA 0.155 45.187 45.100 -0.113 0.000 0.724 88 G HN 0.654 nan 8.290 nan 0.000 0.514 89 Q N 0.392 120.062 119.800 -0.216 0.000 2.263 89 Q HA 0.163 4.503 4.340 -0.000 0.000 0.289 89 Q C 1.464 177.360 176.000 -0.173 0.000 1.061 89 Q CA 0.787 56.429 55.803 -0.268 0.000 0.927 89 Q CB -0.080 28.369 28.738 -0.481 0.000 1.154 89 Q HN 0.756 nan 8.270 nan 0.000 0.378 90 N N 3.675 122.346 118.700 -0.049 0.000 2.295 90 N HA 0.093 4.832 4.740 -0.000 0.000 0.221 90 N C -1.038 174.545 175.510 0.121 0.000 1.129 90 N CA -0.370 52.697 53.050 0.028 0.000 0.836 90 N CB 0.195 38.713 38.487 0.052 0.000 1.040 90 N HN 0.536 nan 8.380 nan 0.000 0.494 91 Y N -3.062 117.167 120.300 -0.117 0.000 2.677 91 Y HA 0.439 4.989 4.550 0.000 0.000 0.334 91 Y C -1.467 174.350 175.900 -0.139 0.000 1.196 91 Y CA -1.305 56.734 58.100 -0.102 0.000 1.059 91 Y CB 0.766 39.164 38.460 -0.102 0.000 1.315 91 Y HN -0.233 nan 8.280 nan 0.000 0.455 92 T N 2.573 117.102 114.554 -0.042 0.000 2.767 92 T HA 0.287 4.637 4.350 -0.000 0.000 0.288 92 T C -1.050 173.641 174.700 -0.015 0.000 0.963 92 T CA -0.331 61.711 62.100 -0.097 0.000 1.019 92 T CB 0.024 68.951 68.868 0.097 0.000 0.923 92 T HN 0.433 nan 8.240 nan 0.000 0.468 93 Y N 3.050 123.171 120.300 -0.299 0.000 2.632 93 Y HA 0.159 4.709 4.550 -0.000 0.000 0.329 93 Y C 1.226 177.188 175.900 0.104 0.000 1.174 93 Y CA -0.158 57.843 58.100 -0.166 0.000 1.469 93 Y CB 0.413 38.505 38.460 -0.613 0.000 1.242 93 Y HN 0.330 nan 8.280 nan 0.000 0.540 94 K N 4.188 124.755 120.400 0.279 0.000 3.253 94 K HA 0.050 4.370 4.320 -0.000 0.000 0.174 94 K C 0.054 176.770 176.600 0.193 0.000 1.071 94 K CA -0.275 56.153 56.287 0.235 0.000 0.836 94 K CB -0.186 32.411 32.500 0.161 0.000 0.922 94 K HN 0.804 nan 8.250 nan 0.000 0.565 95 W N 1.132 122.559 121.300 0.212 0.000 2.467 95 W HA -0.037 4.623 4.660 -0.001 0.000 0.275 95 W C 2.037 178.742 176.519 0.309 0.000 1.239 95 W CA 0.941 58.439 57.345 0.255 0.000 1.266 95 W CB 0.367 29.918 29.460 0.150 0.000 1.112 95 W HN 0.484 nan 8.180 nan 0.000 0.576 96 E N -0.451 120.015 120.200 0.444 0.000 2.072 96 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 96 E C 1.876 178.590 176.600 0.189 0.000 0.982 96 E CA 1.839 58.422 56.400 0.304 0.000 0.803 96 E CB -0.159 29.705 29.700 0.273 0.000 0.755 96 E HN 0.032 nan 8.360 nan 0.000 0.453 97 T N 0.649 115.323 114.554 0.199 0.000 2.746 97 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 97 T C 1.346 176.122 174.700 0.127 0.000 1.039 97 T CA 1.287 63.472 62.100 0.142 0.000 1.142 97 T CB -0.422 68.533 68.868 0.145 0.000 0.866 97 T HN 0.248 nan 8.240 nan 0.000 0.444 98 F N 1.711 121.664 119.950 0.006 0.000 2.102 98 F HA 0.012 4.539 4.527 -0.000 0.000 0.298 98 F C 1.880 177.705 175.800 0.042 0.000 1.105 98 F CA 1.164 59.130 58.000 -0.057 0.000 1.239 98 F CB -0.479 38.355 39.000 -0.276 0.000 0.991 98 F HN 0.045 nan 8.300 nan 0.000 0.474 99 L N -0.285 121.002 121.223 0.106 0.000 2.201 99 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 99 L C 2.246 179.144 176.870 0.047 0.000 1.105 99 L CA 1.682 56.589 54.840 0.112 0.000 0.775 99 L CB -0.986 41.286 42.059 0.355 0.000 0.913 99 L HN 0.363 nan 8.230 nan 0.000 0.440 100 T N -4.436 110.075 114.554 -0.071 0.000 3.022 100 T HA 0.154 4.504 4.350 -0.000 0.000 0.250 100 T C 1.721 176.355 174.700 -0.110 0.000 1.060 100 T CA -0.138 61.839 62.100 -0.204 0.000 1.013 100 T CB 0.428 68.903 68.868 -0.655 0.000 0.982 100 T HN 0.236 nan 8.240 nan 0.000 0.508 101 R N 0.452 120.908 120.500 -0.073 0.000 3.275 101 R HA 0.314 4.654 4.340 -0.000 0.000 0.154 101 R C 2.269 178.537 176.300 -0.053 0.000 0.843 101 R CA 0.311 56.393 56.100 -0.031 0.000 1.027 101 R CB 0.313 30.625 30.300 0.020 0.000 1.423 101 R HN 0.287 nan 8.270 nan 0.000 0.530 102 E N 1.462 121.612 120.200 -0.084 0.000 2.028 102 E HA -0.181 4.168 4.350 -0.000 0.000 0.191 102 E C 1.974 178.456 176.600 -0.197 0.000 0.988 102 E CA 1.433 57.783 56.400 -0.083 0.000 0.799 102 E CB -0.013 29.696 29.700 0.015 0.000 0.755 102 E HN 0.171 nan 8.360 nan 0.000 0.447 103 M N 1.332 120.588 119.600 -0.574 0.000 2.099 103 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 103 M C -0.880 175.319 176.300 -0.170 0.000 1.067 103 M CA 1.498 56.463 55.300 -0.559 0.000 1.124 103 M CB -0.695 31.310 32.600 -0.991 0.000 1.353 103 M HN -0.041 nan 8.290 nan 0.000 0.410 104 P HA -0.104 nan 4.420 nan 0.000 0.218 104 P C 0.965 178.271 177.300 0.011 0.000 1.149 104 P CA 2.162 65.262 63.100 0.001 0.000 0.817 104 P CB -0.283 31.430 31.700 0.022 0.000 0.785 105 A N -0.955 121.869 122.820 0.007 0.000 1.898 105 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 105 A C 2.261 179.867 177.584 0.036 0.000 1.181 105 A CA 1.247 53.292 52.037 0.014 0.000 0.620 105 A CB -1.912 17.098 19.000 0.016 0.000 0.819 105 A HN 0.227 nan 8.150 nan 0.000 0.442 106 W N 0.509 121.741 121.300 -0.113 0.000 2.355 106 W HA -0.126 4.534 4.660 -0.001 0.000 0.309 106 W C 1.819 178.253 176.519 -0.141 0.000 1.206 106 W CA 1.841 59.118 57.345 -0.112 0.000 1.284 106 W CB -0.175 29.217 29.460 -0.113 0.000 1.145 106 W HN 0.248 nan 8.180 nan 0.000 0.502 107 L N 0.177 121.557 121.223 0.260 0.000 2.141 107 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 107 L C 2.609 179.446 176.870 -0.054 0.000 1.094 107 L CA 1.646 56.533 54.840 0.079 0.000 0.763 107 L CB -0.967 41.075 42.059 -0.028 0.000 0.908 107 L HN 0.184 nan 8.230 nan 0.000 0.437 108 Q N 0.296 120.071 119.800 -0.042 0.000 2.020 108 Q HA -0.193 4.147 4.340 -0.000 0.000 0.198 108 Q C 2.350 178.283 176.000 -0.112 0.000 0.974 108 Q CA 1.655 57.421 55.803 -0.061 0.000 0.829 108 Q CB -0.081 28.634 28.738 -0.038 0.000 0.894 108 Q HN 0.453 nan 8.270 nan 0.000 0.433 109 A N 1.284 124.011 122.820 -0.155 0.000 1.883 109 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 109 A C 1.785 179.207 177.584 -0.270 0.000 1.186 109 A CA 1.777 53.691 52.037 -0.204 0.000 0.624 109 A CB -0.572 18.286 19.000 -0.238 0.000 0.822 109 A HN 0.513 nan 8.150 nan 0.000 0.444 110 N N -1.141 117.314 118.700 -0.408 0.000 2.405 110 N HA 0.029 4.769 4.740 -0.000 0.000 0.175 110 N C 0.975 176.328 175.510 -0.261 0.000 1.051 110 N CA 0.917 53.701 53.050 -0.443 0.000 0.899 110 N CB 0.172 38.126 38.487 -0.888 0.000 1.000 110 N HN 0.538 nan 8.380 nan 0.000 0.451 111 K N -0.964 119.320 120.400 -0.194 0.000 2.481 111 K HA 0.221 4.541 4.320 -0.000 0.000 0.210 111 K C 0.469 177.042 176.600 -0.045 0.000 1.161 111 K CA 0.260 56.487 56.287 -0.101 0.000 1.023 111 K CB 1.646 34.068 32.500 -0.131 0.000 0.971 111 K HN 0.051 nan 8.250 nan 0.000 0.577 112 G N 1.647 110.408 108.800 -0.064 0.000 2.143 112 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.248 112 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.248 112 G C 0.025 174.910 174.900 -0.024 0.000 0.991 112 G CA 0.038 45.112 45.100 -0.043 0.000 0.689 112 G HN 0.087 nan 8.290 nan 0.000 0.522 113 V N 1.215 121.126 119.914 -0.006 0.000 2.508 113 V HA 0.509 4.629 4.120 -0.000 0.000 0.281 113 V C 1.289 177.388 176.094 0.009 0.000 1.041 113 V CA 0.457 62.776 62.300 0.032 0.000 1.016 113 V CB 1.498 33.370 31.823 0.082 0.000 0.984 113 V HN 0.618 nan 8.190 nan 0.000 0.478 114 S N 7.544 123.235 115.700 -0.015 0.000 2.533 114 S HA 0.185 4.655 4.470 -0.000 0.000 0.282 114 S C -0.825 173.808 174.600 0.055 0.000 1.304 114 S CA -0.953 57.246 58.200 -0.001 0.000 1.063 114 S CB 0.851 64.025 63.200 -0.044 0.000 0.881 114 S HN 0.715 nan 8.310 nan 0.000 0.493 115 P HA 0.064 nan 4.420 nan 0.000 0.237 115 P C 0.329 177.599 177.300 -0.050 0.000 1.178 115 P CA 0.449 63.550 63.100 0.001 0.000 0.766 115 P CB -0.252 31.442 31.700 -0.010 0.000 0.876 116 T N -5.583 108.975 114.554 0.005 0.000 2.930 116 T HA 0.594 4.943 4.350 -0.000 0.000 0.290 116 T C 0.673 175.411 174.700 0.064 0.000 1.052 116 T CA -0.158 61.932 62.100 -0.016 0.000 1.017 116 T CB 1.413 70.287 68.868 0.011 0.000 1.137 116 T HN 0.069 nan 8.240 nan 0.000 0.511 117 G N 1.704 110.481 108.800 -0.040 0.000 2.225 117 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.264 117 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.264 117 G C -0.157 174.666 174.900 -0.129 0.000 1.060 117 G CA -0.205 44.806 45.100 -0.148 0.000 0.833 117 G HN 0.923 nan 8.290 nan 0.000 0.498 118 N N -0.322 118.356 118.700 -0.036 0.000 2.592 118 N HA 0.814 5.554 4.740 -0.000 0.000 0.292 118 N C -0.026 175.592 175.510 0.179 0.000 1.260 118 N CA 0.125 53.220 53.050 0.074 0.000 0.910 118 N CB 1.773 40.299 38.487 0.065 0.000 1.257 118 N HN 0.779 nan 8.380 nan 0.000 0.569 119 A N -0.306 122.645 122.820 0.218 0.000 2.371 119 A HA 0.752 5.072 4.320 -0.000 0.000 0.311 119 A C -0.958 176.688 177.584 0.103 0.000 1.068 119 A CA -0.685 51.466 52.037 0.191 0.000 0.744 119 A CB 1.051 20.002 19.000 -0.082 0.000 1.239 119 A HN 0.638 nan 8.150 nan 0.000 0.435 120 A N 1.872 124.625 122.820 -0.113 0.000 2.271 120 A HA 0.644 4.964 4.320 -0.000 0.000 0.317 120 A C -0.729 176.732 177.584 -0.206 0.000 1.245 120 A CA -0.393 51.384 52.037 -0.433 0.000 0.857 120 A CB 0.540 18.901 19.000 -1.065 0.000 1.175 120 A HN 1.124 nan 8.150 nan 0.000 0.512 121 V N 2.626 122.430 119.914 -0.184 0.000 2.444 121 V HA 0.754 4.874 4.120 -0.000 0.000 0.294 121 V C 0.624 176.660 176.094 -0.097 0.000 1.022 121 V CA 0.061 62.270 62.300 -0.150 0.000 0.850 121 V CB 1.542 33.204 31.823 -0.269 0.000 0.992 121 V HN 1.174 nan 8.190 nan 0.000 0.426 122 G N 4.815 113.578 108.800 -0.063 0.000 2.605 122 G HA2 0.843 4.803 3.960 -0.000 0.000 0.296 122 G HA3 0.843 4.803 3.960 -0.000 0.000 0.296 122 G C -1.434 173.387 174.900 -0.133 0.000 1.304 122 G CA -0.659 44.405 45.100 -0.060 0.000 0.941 122 G HN 0.690 nan 8.290 nan 0.000 0.475 123 L N -0.931 120.097 121.223 -0.325 0.000 2.424 123 L HA 0.861 5.201 4.340 -0.000 0.000 0.258 123 L C 0.559 176.965 176.870 -0.774 0.000 0.995 123 L CA -0.415 53.957 54.840 -0.780 0.000 0.821 123 L CB 0.446 41.603 42.059 -1.502 0.000 1.383 123 L HN 1.211 nan 8.230 nan 0.000 0.410 124 S N 1.493 116.732 115.700 -0.768 0.000 4.112 124 S HA -0.385 4.085 4.470 -0.000 0.000 0.602 124 S C 1.414 176.006 174.600 -0.013 0.000 1.939 124 S CA 2.442 60.484 58.200 -0.262 0.000 4.230 124 S CB -1.125 61.900 63.200 -0.292 0.000 0.245 124 S HN 1.100 nan 8.310 nan 0.000 0.530 125 M N 1.476 121.075 119.600 -0.002 0.000 2.113 125 M HA -0.190 4.290 4.480 -0.000 0.000 0.255 125 M C 1.937 178.117 176.300 -0.201 0.000 1.073 125 M CA 3.469 58.620 55.300 -0.248 0.000 1.091 125 M CB -0.579 31.633 32.600 -0.646 0.000 1.309 125 M HN 0.808 nan 8.290 nan 0.000 0.407 126 S N -0.929 114.680 115.700 -0.151 0.000 2.603 126 S HA 0.118 4.588 4.470 -0.000 0.000 0.220 126 S C 1.755 176.317 174.600 -0.063 0.000 0.967 126 S CA 0.289 58.473 58.200 -0.027 0.000 0.920 126 S CB -0.721 62.492 63.200 0.022 0.000 0.773 126 S HN 0.657 nan 8.310 nan 0.000 0.529 127 G N 2.138 110.870 108.800 -0.114 0.000 2.446 127 G HA2 0.011 3.971 3.960 -0.000 0.000 0.217 127 G HA3 0.011 3.971 3.960 -0.000 0.000 0.217 127 G C 1.379 176.230 174.900 -0.083 0.000 1.168 127 G CA 0.575 45.594 45.100 -0.135 0.000 0.771 127 G HN 0.616 nan 8.290 nan 0.000 0.551 128 G N 0.507 109.305 108.800 -0.003 0.000 2.408 128 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 128 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 128 G C 2.132 177.089 174.900 0.095 0.000 1.150 128 G CA 1.420 46.548 45.100 0.047 0.000 0.776 128 G HN 0.422 nan 8.290 nan 0.000 0.542 129 S N 1.282 117.070 115.700 0.147 0.000 2.370 129 S HA -0.092 4.378 4.470 -0.000 0.000 0.226 129 S C 2.786 177.401 174.600 0.025 0.000 1.033 129 S CA 1.290 59.587 58.200 0.161 0.000 1.011 129 S CB -0.445 62.882 63.200 0.213 0.000 0.852 129 S HN 0.596 nan 8.310 nan 0.000 0.457 130 A N 1.468 124.244 122.820 -0.073 0.000 1.902 130 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 130 A C 2.137 179.644 177.584 -0.128 0.000 1.181 130 A CA 1.226 53.153 52.037 -0.183 0.000 0.623 130 A CB -0.735 18.156 19.000 -0.181 0.000 0.818 130 A HN 0.460 nan 8.150 nan 0.000 0.443 131 L N -0.441 120.744 121.223 -0.064 0.000 2.093 131 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 131 L C 2.347 179.245 176.870 0.047 0.000 1.085 131 L CA 0.575 55.401 54.840 -0.024 0.000 0.755 131 L CB -0.439 41.589 42.059 -0.051 0.000 0.904 131 L HN 0.307 nan 8.230 nan 0.000 0.435 132 I N -0.055 120.572 120.570 0.096 0.000 2.252 132 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 132 I C 2.487 178.787 176.117 0.304 0.000 1.102 132 I CA 1.542 62.965 61.300 0.205 0.000 1.385 132 I CB -0.789 37.365 38.000 0.256 0.000 1.064 132 I HN 0.260 nan 8.210 nan 0.000 0.414 133 L N 0.597 121.950 121.223 0.215 0.000 2.046 133 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 133 L C 2.742 179.851 176.870 0.398 0.000 1.077 133 L CA 1.428 56.450 54.840 0.303 0.000 0.747 133 L CB -0.638 41.351 42.059 -0.117 0.000 0.896 133 L HN 0.182 nan 8.230 nan 0.000 0.432 134 A N -0.255 122.670 122.820 0.176 0.000 1.969 134 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 134 A C 2.504 180.173 177.584 0.141 0.000 1.169 134 A CA 1.465 53.625 52.037 0.206 0.000 0.635 134 A CB -0.556 18.500 19.000 0.094 0.000 0.810 134 A HN 0.396 nan 8.150 nan 0.000 0.445 135 A N -1.481 121.372 122.820 0.054 0.000 1.898 135 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 135 A C 1.931 179.347 177.584 -0.280 0.000 1.181 135 A CA 1.490 53.436 52.037 -0.152 0.000 0.620 135 A CB -0.609 18.208 19.000 -0.305 0.000 0.819 135 A HN 0.620 nan 8.150 nan 0.000 0.442 136 Y N -3.472 116.845 120.300 0.029 0.000 2.458 136 Y HA 0.194 4.744 4.550 -0.000 0.000 0.254 136 Y C -0.025 175.580 175.900 -0.491 0.000 1.120 136 Y CA 0.120 58.083 58.100 -0.228 0.000 1.282 136 Y CB 0.366 38.630 38.460 -0.327 0.000 1.109 136 Y HN 0.339 nan 8.280 nan 0.000 0.526 137 Y N 0.246 120.687 120.300 0.235 0.000 2.470 137 Y HA 0.286 4.836 4.550 0.000 0.000 0.352 137 Y C -1.903 174.070 175.900 0.122 0.000 0.967 137 Y CA -2.967 55.236 58.100 0.172 0.000 1.121 137 Y CB 0.288 38.873 38.460 0.207 0.000 1.149 137 Y HN -0.065 nan 8.280 nan 0.000 0.641 138 P HA -0.213 nan 4.420 nan 0.000 0.216 138 P C 0.823 178.165 177.300 0.070 0.000 1.150 138 P CA 1.559 64.725 63.100 0.109 0.000 0.837 138 P CB 0.650 32.382 31.700 0.054 0.000 0.786 139 Q N 0.062 119.891 119.800 0.048 0.000 2.084 139 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 139 Q C 2.523 178.487 176.000 -0.060 0.000 0.978 139 Q CA 1.657 57.465 55.803 0.008 0.000 0.844 139 Q CB -1.007 27.741 28.738 0.016 0.000 0.898 139 Q HN 0.419 nan 8.270 nan 0.000 0.426 140 Q N -0.993 118.725 119.800 -0.136 0.000 2.123 140 Q HA -0.036 4.303 4.340 -0.000 0.000 0.199 140 Q C -0.509 175.076 176.000 -0.690 0.000 0.966 140 Q CA 0.700 56.219 55.803 -0.472 0.000 0.845 140 Q CB 0.357 28.673 28.738 -0.703 0.000 0.907 140 Q HN 0.287 nan 8.270 nan 0.000 0.439 141 F N 0.941 120.890 119.950 -0.002 0.000 2.564 141 F HA 0.349 4.876 4.527 -0.000 0.000 0.361 141 F C -1.947 173.871 175.800 0.029 0.000 1.161 141 F CA -2.520 55.468 58.000 -0.019 0.000 1.198 141 F CB 1.737 40.712 39.000 -0.041 0.000 1.424 141 F HN 0.061 nan 8.300 nan 0.000 0.517 142 P HA -0.099 nan 4.420 nan 0.000 0.241 142 P C -0.370 177.028 177.300 0.164 0.000 1.191 142 P CA 0.897 64.075 63.100 0.130 0.000 0.771 142 P CB 0.396 32.143 31.700 0.078 0.000 0.929 143 Y N 0.869 121.222 120.300 0.087 0.000 2.425 143 Y HA 0.590 5.140 4.550 0.000 0.000 0.344 143 Y C -1.266 174.653 175.900 0.032 0.000 0.969 143 Y CA -1.317 56.817 58.100 0.056 0.000 1.052 143 Y CB 1.925 40.407 38.460 0.038 0.000 1.215 143 Y HN -0.077 nan 8.280 nan 0.000 0.451 144 A N 3.589 126.429 122.820 0.034 0.000 2.488 144 A HA 0.913 5.233 4.320 -0.000 0.000 0.298 144 A C -1.780 175.809 177.584 0.008 0.000 1.044 144 A CA -0.199 51.862 52.037 0.040 0.000 0.693 144 A CB 0.941 19.908 19.000 -0.054 0.000 1.272 144 A HN 1.202 nan 8.150 nan 0.000 0.402 145 A N 0.875 123.738 122.820 0.072 0.000 2.355 145 A HA 0.846 5.166 4.320 -0.000 0.000 0.317 145 A C -0.229 177.366 177.584 0.018 0.000 1.094 145 A CA -0.238 51.862 52.037 0.105 0.000 0.764 145 A CB 1.444 20.524 19.000 0.133 0.000 1.230 145 A HN 1.708 nan 8.150 nan 0.000 0.448 146 S N 2.311 118.025 115.700 0.023 0.000 2.596 146 S HA 0.614 5.084 4.470 -0.000 0.000 0.318 146 S C -1.035 173.594 174.600 0.047 0.000 1.097 146 S CA -0.505 57.666 58.200 -0.048 0.000 1.080 146 S CB -0.033 63.069 63.200 -0.163 0.000 0.991 146 S HN 0.574 nan 8.310 nan 0.000 0.471 147 L N 4.286 125.511 121.223 0.003 0.000 2.277 147 L HA 0.453 4.793 4.340 -0.000 0.000 0.284 147 L C 0.441 177.286 176.870 -0.042 0.000 1.028 147 L CA -0.709 54.212 54.840 0.135 0.000 0.835 147 L CB 1.154 43.249 42.059 0.061 0.000 1.215 147 L HN 0.860 nan 8.230 nan 0.000 0.425 148 S N 1.171 116.950 115.700 0.132 0.000 3.682 148 S HA -0.153 4.317 4.470 -0.000 0.000 0.354 148 S C 0.691 175.098 174.600 -0.321 0.000 1.034 148 S CA 0.533 58.737 58.200 0.006 0.000 1.084 148 S CB -1.238 62.167 63.200 0.341 0.000 0.903 148 S HN 0.986 nan 8.310 nan 0.000 0.470 149 G N -0.520 108.067 108.800 -0.354 0.000 2.562 149 G HA2 0.570 4.530 3.960 -0.000 0.000 0.275 149 G HA3 0.570 4.530 3.960 -0.000 0.000 0.275 149 G C -0.492 173.972 174.900 -0.727 0.000 1.196 149 G CA -0.729 44.094 45.100 -0.462 0.000 0.908 149 G HN 0.272 nan 8.290 nan 0.000 0.524 150 F N 0.646 120.495 119.950 -0.168 0.000 2.291 150 F HA 0.307 4.833 4.527 -0.000 0.000 0.368 150 F C 1.107 176.734 175.800 -0.288 0.000 1.085 150 F CA -0.527 57.253 58.000 -0.366 0.000 1.165 150 F CB 1.273 40.047 39.000 -0.378 0.000 1.429 150 F HN 0.127 nan 8.300 nan 0.000 0.503 151 L N 1.760 122.856 121.223 -0.212 0.000 2.645 151 L HA 0.109 4.449 4.340 -0.000 0.000 0.235 151 L C 0.744 177.624 176.870 0.016 0.000 1.150 151 L CA 0.397 55.169 54.840 -0.115 0.000 0.911 151 L CB -0.400 41.522 42.059 -0.228 0.000 1.077 151 L HN 0.481 nan 8.230 nan 0.000 0.438 152 N N -0.140 118.515 118.700 -0.076 0.000 2.651 152 N HA 0.130 4.870 4.740 -0.000 0.000 0.277 152 N C -1.724 173.813 175.510 0.046 0.000 1.787 152 N CA -1.209 51.867 53.050 0.044 0.000 0.818 152 N CB 0.741 39.299 38.487 0.118 0.000 1.316 152 N HN -0.142 nan 8.380 nan 0.000 0.503 153 P HA -0.145 nan 4.420 nan 0.000 0.218 153 P C 0.952 178.533 177.300 0.470 0.000 1.146 153 P CA 1.195 64.480 63.100 0.310 0.000 0.813 153 P CB 0.227 32.160 31.700 0.387 0.000 0.778 154 S N -2.330 113.591 115.700 0.369 0.000 2.558 154 S HA 0.025 4.495 4.470 -0.000 0.000 0.217 154 S C 0.968 175.681 174.600 0.189 0.000 0.975 154 S CA -0.200 58.176 58.200 0.294 0.000 0.912 154 S CB -0.432 62.927 63.200 0.265 0.000 0.776 154 S HN 0.033 nan 8.310 nan 0.000 0.526 155 E N 1.497 121.857 120.200 0.265 0.000 2.277 155 E HA 0.459 4.809 4.350 -0.000 0.000 0.274 155 E C 1.248 177.977 176.600 0.215 0.000 1.022 155 E CA 0.536 57.072 56.400 0.227 0.000 0.853 155 E CB 1.184 31.028 29.700 0.240 0.000 1.086 155 E HN 0.322 nan 8.360 nan 0.000 0.397 156 G N 4.216 113.067 108.800 0.084 0.000 2.684 156 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.332 156 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.332 156 G C 0.550 175.547 174.900 0.161 0.000 1.306 156 G CA 0.708 45.813 45.100 0.008 0.000 1.002 156 G HN 0.703 nan 8.290 nan 0.000 0.545 157 W N 0.727 121.908 121.300 -0.198 0.000 3.256 157 W HA 0.396 5.056 4.660 -0.000 0.000 0.269 157 W C 2.195 178.602 176.519 -0.187 0.000 1.310 157 W CA -0.605 56.610 57.345 -0.218 0.000 1.673 157 W CB -1.363 27.937 29.460 -0.266 0.000 1.115 157 W HN 0.552 nan 8.180 nan 0.000 0.686 158 W N 1.473 122.873 121.300 0.166 0.000 2.338 158 W HA -0.184 4.476 4.660 0.000 0.000 0.304 158 W C -0.305 176.245 176.519 0.051 0.000 1.212 158 W CA 0.941 58.357 57.345 0.118 0.000 1.264 158 W CB -1.771 27.776 29.460 0.146 0.000 1.142 158 W HN -0.150 nan 8.180 nan 0.000 0.512 159 P HA -0.153 nan 4.420 nan 0.000 0.216 159 P C 1.463 178.709 177.300 -0.089 0.000 1.150 159 P CA 2.401 65.340 63.100 -0.268 0.000 0.837 159 P CB -0.233 30.987 31.700 -0.801 0.000 0.786 160 T N -0.443 114.086 114.554 -0.042 0.000 2.737 160 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 160 T C 1.729 176.449 174.700 0.033 0.000 1.038 160 T CA 1.047 63.127 62.100 -0.033 0.000 1.144 160 T CB -0.895 67.919 68.868 -0.091 0.000 0.866 160 T HN 0.049 nan 8.240 nan 0.000 0.434 161 L N 0.282 121.557 121.223 0.086 0.000 2.083 161 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 161 L C 2.443 179.402 176.870 0.148 0.000 1.083 161 L CA 1.147 56.057 54.840 0.116 0.000 0.752 161 L CB -0.570 41.575 42.059 0.143 0.000 0.899 161 L HN 0.267 nan 8.230 nan 0.000 0.433 162 I N -0.171 120.521 120.570 0.204 0.000 2.315 162 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 162 I C 2.597 178.816 176.117 0.169 0.000 1.117 162 I CA 1.318 62.737 61.300 0.199 0.000 1.404 162 I CB -0.693 37.455 38.000 0.247 0.000 1.071 162 I HN 0.263 nan 8.210 nan 0.000 0.419 163 G N 0.995 109.884 108.800 0.147 0.000 2.418 163 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 163 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 163 G C 1.696 176.661 174.900 0.108 0.000 1.158 163 G CA 0.445 45.618 45.100 0.123 0.000 0.771 163 G HN 0.254 nan 8.290 nan 0.000 0.545 164 L N 0.615 121.889 121.223 0.085 0.000 2.056 164 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 164 L C 3.410 180.335 176.870 0.093 0.000 1.078 164 L CA 1.022 55.904 54.840 0.071 0.000 0.749 164 L CB -0.427 41.660 42.059 0.048 0.000 0.901 164 L HN 0.298 nan 8.230 nan 0.000 0.433 165 A N -0.208 122.675 122.820 0.105 0.000 1.902 165 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 165 A C 2.305 179.972 177.584 0.138 0.000 1.181 165 A CA 1.702 53.803 52.037 0.108 0.000 0.623 165 A CB -0.473 18.578 19.000 0.086 0.000 0.818 165 A HN 0.338 nan 8.150 nan 0.000 0.443 166 M N -0.926 118.781 119.600 0.178 0.000 2.159 166 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 166 M C 2.093 178.542 176.300 0.247 0.000 1.063 166 M CA 1.798 57.240 55.300 0.237 0.000 1.110 166 M CB -0.400 32.364 32.600 0.273 0.000 1.374 166 M HN 0.581 nan 8.290 nan 0.000 0.411 167 N N 0.531 119.338 118.700 0.179 0.000 2.188 167 N HA -0.193 4.547 4.740 -0.000 0.000 0.184 167 N C 1.295 176.877 175.510 0.121 0.000 1.018 167 N CA 1.541 54.675 53.050 0.140 0.000 0.858 167 N CB -0.059 38.484 38.487 0.093 0.000 0.989 167 N HN 0.222 nan 8.380 nan 0.000 0.426 168 D N -1.122 119.345 120.400 0.113 0.000 2.219 168 D HA -0.019 4.620 4.640 -0.000 0.000 0.205 168 D C -0.017 176.351 176.300 0.114 0.000 0.970 168 D CA 0.590 54.648 54.000 0.097 0.000 0.851 168 D CB -0.084 40.768 40.800 0.087 0.000 0.943 168 D HN 0.090 nan 8.370 nan 0.000 0.488 169 S N -1.203 114.586 115.700 0.148 0.000 3.158 169 S HA 0.496 4.966 4.470 -0.000 0.000 0.215 169 S C 0.719 175.473 174.600 0.257 0.000 1.359 169 S CA 0.165 58.460 58.200 0.159 0.000 0.974 169 S CB -0.391 62.881 63.200 0.120 0.000 1.336 169 S HN 0.452 nan 8.310 nan 0.000 0.488 170 G N 1.848 110.777 108.800 0.215 0.000 2.175 170 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.244 170 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.244 170 G C 1.016 175.952 174.900 0.060 0.000 0.982 170 G CA 0.120 45.364 45.100 0.240 0.000 0.641 170 G HN 1.925 nan 8.290 nan 0.000 0.527 171 G N -1.402 107.453 108.800 0.092 0.000 2.198 171 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 171 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 171 G C 0.319 175.184 174.900 -0.058 0.000 1.025 171 G CA 0.733 45.831 45.100 -0.003 0.000 0.769 171 G HN 1.303 nan 8.290 nan 0.000 0.507 172 Y N -0.118 120.249 120.300 0.113 0.000 2.326 172 Y HA 0.442 4.992 4.550 -0.000 0.000 0.333 172 Y C 0.901 176.927 175.900 0.211 0.000 1.240 172 Y CA -0.511 57.704 58.100 0.193 0.000 1.365 172 Y CB 0.748 39.396 38.460 0.313 0.000 1.289 172 Y HN 0.161 nan 8.280 nan 0.000 0.548 173 N N 1.224 120.162 118.700 0.397 0.000 2.469 173 N HA 0.265 5.005 4.740 -0.000 0.000 0.253 173 N C 0.291 175.890 175.510 0.147 0.000 0.970 173 N CA 0.056 53.251 53.050 0.241 0.000 0.940 173 N CB 1.540 40.135 38.487 0.181 0.000 1.128 173 N HN 0.825 nan 8.380 nan 0.000 0.503 174 A N 4.002 126.858 122.820 0.060 0.000 2.024 174 A HA -0.182 4.137 4.320 -0.000 0.000 0.220 174 A C 1.777 179.340 177.584 -0.036 0.000 1.164 174 A CA 1.443 53.425 52.037 -0.090 0.000 0.643 174 A CB -0.346 18.725 19.000 0.118 0.000 0.806 174 A HN 0.753 nan 8.150 nan 0.000 0.451 175 N N -0.107 118.646 118.700 0.088 0.000 2.244 175 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 175 N C 1.738 177.320 175.510 0.120 0.000 1.016 175 N CA 1.444 54.579 53.050 0.142 0.000 0.866 175 N CB -0.096 38.465 38.487 0.123 0.000 0.980 175 N HN 0.419 nan 8.380 nan 0.000 0.430 176 S N -0.143 115.616 115.700 0.098 0.000 2.461 176 S HA -0.002 4.468 4.470 -0.000 0.000 0.228 176 S C 1.693 176.360 174.600 0.112 0.000 1.005 176 S CA 0.473 58.799 58.200 0.211 0.000 0.942 176 S CB -0.008 63.423 63.200 0.386 0.000 0.776 176 S HN 0.365 nan 8.310 nan 0.000 0.514 177 M N -0.118 119.152 119.600 -0.550 0.000 2.095 177 M HA 0.007 4.486 4.480 -0.000 0.000 0.257 177 M C 0.421 176.350 176.300 -0.618 0.000 1.089 177 M CA 1.509 56.003 55.300 -1.344 0.000 1.138 177 M CB 0.121 31.206 32.600 -2.525 0.000 1.303 177 M HN 0.342 nan 8.290 nan 0.000 0.422 178 W N 1.335 122.322 121.300 -0.521 0.000 2.846 178 W HA 0.499 5.159 4.660 -0.000 0.000 0.391 178 W C 0.730 177.371 176.519 0.203 0.000 1.011 178 W CA 0.233 57.321 57.345 -0.428 0.000 1.832 178 W CB -1.072 27.652 29.460 -1.226 0.000 1.151 178 W HN 0.667 nan 8.180 nan 0.000 0.582 179 G N 1.376 110.480 108.800 0.507 0.000 2.645 179 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.239 179 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.239 179 G C -2.800 172.407 174.900 0.511 0.000 1.331 179 G CA -1.121 44.229 45.100 0.418 0.000 0.890 179 G HN -0.165 nan 8.290 nan 0.000 0.572 180 P HA 0.246 nan 4.420 nan 0.000 0.272 180 P C 1.273 178.634 177.300 0.101 0.000 1.230 180 P CA 0.682 63.883 63.100 0.167 0.000 0.788 180 P CB 0.743 32.490 31.700 0.079 0.000 0.949 181 S N -0.123 115.413 115.700 -0.274 0.000 2.462 181 S HA -0.177 4.293 4.470 -0.000 0.000 0.243 181 S C 1.545 175.994 174.600 -0.251 0.000 1.003 181 S CA 1.633 59.402 58.200 -0.719 0.000 0.970 181 S CB -1.414 61.436 63.200 -0.584 0.000 0.762 181 S HN 0.526 nan 8.310 nan 0.000 0.510 182 S N 0.425 116.099 115.700 -0.044 0.000 2.527 182 S HA 0.084 4.554 4.470 -0.000 0.000 0.222 182 S C 0.484 175.162 174.600 0.130 0.000 0.985 182 S CA -0.101 58.121 58.200 0.038 0.000 0.921 182 S CB -0.494 62.720 63.200 0.024 0.000 0.772 182 S HN 0.563 nan 8.310 nan 0.000 0.529 183 D N 3.292 123.839 120.400 0.245 0.000 2.424 183 D HA 0.103 4.743 4.640 -0.000 0.000 0.244 183 D C -1.313 175.163 176.300 0.294 0.000 1.134 183 D CA -1.584 52.591 54.000 0.292 0.000 0.881 183 D CB 1.512 42.556 40.800 0.405 0.000 1.191 183 D HN 0.059 nan 8.370 nan 0.000 0.445 184 P HA -0.139 nan 4.420 nan 0.000 0.223 184 P C 0.925 178.251 177.300 0.042 0.000 1.144 184 P CA 0.717 63.888 63.100 0.117 0.000 0.783 184 P CB 0.147 31.900 31.700 0.089 0.000 0.771 185 A N -0.937 121.900 122.820 0.028 0.000 1.972 185 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 185 A C 2.074 179.281 177.584 -0.628 0.000 1.169 185 A CA 1.052 52.898 52.037 -0.319 0.000 0.635 185 A CB -1.694 17.111 19.000 -0.324 0.000 0.810 185 A HN 0.177 nan 8.150 nan 0.000 0.446 186 W N 0.208 121.354 121.300 -0.256 0.000 2.358 186 W HA -0.062 4.598 4.660 0.000 0.000 0.303 186 W C 2.290 178.654 176.519 -0.258 0.000 1.208 186 W CA 1.634 58.822 57.345 -0.261 0.000 1.274 186 W CB -0.017 29.442 29.460 -0.001 0.000 1.138 186 W HN 0.219 nan 8.180 nan 0.000 0.515 187 K N -0.155 120.279 120.400 0.058 0.000 2.167 187 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 187 K C 2.186 178.766 176.600 -0.032 0.000 1.052 187 K CA 0.531 56.840 56.287 0.037 0.000 0.956 187 K CB -0.286 32.255 32.500 0.068 0.000 0.735 187 K HN -0.105 nan 8.250 nan 0.000 0.451 188 R N 1.643 122.077 120.500 -0.110 0.000 2.096 188 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 188 R C 0.548 176.799 176.300 -0.081 0.000 1.127 188 R CA 1.358 57.411 56.100 -0.078 0.000 0.968 188 R CB -0.145 30.039 30.300 -0.193 0.000 0.861 188 R HN 0.215 nan 8.270 nan 0.000 0.440 189 N N 1.313 119.789 118.700 -0.372 0.000 2.279 189 N HA -0.019 4.721 4.740 -0.000 0.000 0.226 189 N C -0.788 174.603 175.510 -0.197 0.000 1.126 189 N CA -0.007 52.815 53.050 -0.381 0.000 0.846 189 N CB 0.436 38.293 38.487 -1.049 0.000 1.050 189 N HN 0.171 nan 8.380 nan 0.000 0.502 190 D N 1.234 121.595 120.400 -0.064 0.000 2.412 190 D HA 0.199 4.839 4.640 -0.000 0.000 0.224 190 D C -1.742 174.625 176.300 0.112 0.000 1.093 190 D CA -2.010 52.019 54.000 0.049 0.000 0.850 190 D CB 2.235 43.085 40.800 0.083 0.000 1.046 190 D HN -0.062 nan 8.370 nan 0.000 0.507 191 P HA -0.198 nan 4.420 nan 0.000 0.216 191 P C 1.528 179.066 177.300 0.396 0.000 1.154 191 P CA 1.155 64.400 63.100 0.242 0.000 0.865 191 P CB 0.166 31.945 31.700 0.132 0.000 0.789 192 M N -0.664 119.153 119.600 0.361 0.000 2.080 192 M HA -0.140 4.340 4.480 -0.000 0.000 0.260 192 M C 1.793 178.164 176.300 0.118 0.000 1.068 192 M CA 1.897 57.359 55.300 0.269 0.000 1.109 192 M CB -1.156 31.573 32.600 0.216 0.000 1.342 192 M HN -0.280 nan 8.290 nan 0.000 0.405 193 V N 0.037 120.016 119.914 0.109 0.000 2.515 193 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 193 V C 1.911 178.030 176.094 0.042 0.000 1.058 193 V CA 1.302 63.641 62.300 0.064 0.000 1.064 193 V CB -0.856 31.007 31.823 0.067 0.000 0.675 193 V HN 0.493 nan 8.190 nan 0.000 0.461 194 Q N -0.932 118.903 119.800 0.057 0.000 2.280 194 Q HA 0.281 4.621 4.340 -0.000 0.000 0.202 194 Q C 1.882 177.886 176.000 0.007 0.000 0.903 194 Q CA 0.247 56.048 55.803 -0.003 0.000 0.948 194 Q CB 0.059 28.765 28.738 -0.053 0.000 1.058 194 Q HN 0.579 nan 8.270 nan 0.000 0.493 195 I N 1.366 121.954 120.570 0.030 0.000 2.194 195 I HA -0.261 3.909 4.170 -0.000 0.000 0.246 195 I C -0.742 175.372 176.117 -0.006 0.000 1.093 195 I CA 1.306 62.614 61.300 0.013 0.000 1.355 195 I CB -1.137 36.793 38.000 -0.118 0.000 1.046 195 I HN 0.130 nan 8.210 nan 0.000 0.413 196 P HA -0.162 nan 4.420 nan 0.000 0.217 196 P C 1.411 178.680 177.300 -0.052 0.000 1.148 196 P CA 1.490 64.558 63.100 -0.053 0.000 0.828 196 P CB -0.066 31.605 31.700 -0.049 0.000 0.783 197 R N -0.884 119.574 120.500 -0.068 0.000 2.075 197 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 197 R C 2.305 178.576 176.300 -0.049 0.000 1.126 197 R CA 1.042 57.082 56.100 -0.099 0.000 0.963 197 R CB -0.970 29.194 30.300 -0.226 0.000 0.858 197 R HN 0.238 nan 8.270 nan 0.000 0.435 198 L N 0.287 121.513 121.223 0.005 0.000 2.131 198 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 198 L C 2.295 179.221 176.870 0.094 0.000 1.092 198 L CA 0.865 55.755 54.840 0.084 0.000 0.759 198 L CB -0.342 41.836 42.059 0.197 0.000 0.903 198 L HN 0.046 nan 8.230 nan 0.000 0.435 199 V N -0.061 119.875 119.914 0.038 0.000 2.283 199 V HA -0.230 3.890 4.120 -0.000 0.000 0.243 199 V C 2.762 178.838 176.094 -0.029 0.000 1.039 199 V CA 1.707 63.986 62.300 -0.035 0.000 1.016 199 V CB -0.800 30.950 31.823 -0.121 0.000 0.650 199 V HN 0.455 nan 8.190 nan 0.000 0.449 200 A N 0.790 123.591 122.820 -0.032 0.000 1.908 200 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 200 A C 1.961 179.536 177.584 -0.014 0.000 1.181 200 A CA 2.249 54.269 52.037 -0.028 0.000 0.627 200 A CB -0.699 18.281 19.000 -0.034 0.000 0.818 200 A HN 0.616 nan 8.150 nan 0.000 0.445 201 N N -0.257 118.441 118.700 -0.005 0.000 2.459 201 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 201 N C 0.470 175.994 175.510 0.022 0.000 1.046 201 N CA 0.835 53.890 53.050 0.009 0.000 0.904 201 N CB -0.525 37.971 38.487 0.015 0.000 0.964 201 N HN 0.581 nan 8.380 nan 0.000 0.444 202 N N 0.442 119.159 118.700 0.027 0.000 2.747 202 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 202 N C -1.124 174.415 175.510 0.049 0.000 1.107 202 N CA 0.567 53.639 53.050 0.037 0.000 0.707 202 N CB -1.371 37.130 38.487 0.022 0.000 1.054 202 N HN 0.131 nan 8.380 nan 0.000 0.555 203 T N 1.078 115.667 114.554 0.058 0.000 2.934 203 T HA -0.021 4.329 4.350 -0.000 0.000 0.306 203 T C 0.737 175.433 174.700 -0.007 0.000 1.042 203 T CA 0.097 62.219 62.100 0.037 0.000 1.145 203 T CB 1.145 70.040 68.868 0.044 0.000 0.982 203 T HN 0.114 nan 8.240 nan 0.000 0.544 204 R N 3.569 124.011 120.500 -0.096 0.000 2.216 204 R HA 0.321 4.661 4.340 -0.000 0.000 0.332 204 R C -0.219 175.800 176.300 -0.468 0.000 1.056 204 R CA -0.641 55.318 56.100 -0.234 0.000 0.901 204 R CB -0.450 29.701 30.300 -0.248 0.000 1.039 204 R HN 0.766 nan 8.270 nan 0.000 0.456 205 I N 0.760 121.106 120.570 -0.374 0.000 2.493 205 I HA 0.542 4.712 4.170 -0.000 0.000 0.298 205 I C -0.748 175.132 176.117 -0.395 0.000 0.998 205 I CA -0.960 60.097 61.300 -0.404 0.000 1.137 205 I CB 2.334 40.123 38.000 -0.351 0.000 1.310 205 I HN 0.467 nan 8.210 nan 0.000 0.445 206 W N 7.286 128.310 121.300 -0.459 0.000 2.393 206 W HA 0.636 5.296 4.660 0.001 0.000 0.315 206 W C -2.172 174.168 176.519 -0.299 0.000 1.009 206 W CA -0.694 56.455 57.345 -0.327 0.000 1.313 206 W CB 1.726 31.141 29.460 -0.076 0.000 1.269 206 W HN 0.340 nan 8.180 nan 0.000 0.420 207 V N 8.252 127.881 119.914 -0.475 0.000 2.357 207 V HA 0.269 4.389 4.120 -0.000 0.000 0.284 207 V C -0.863 175.149 176.094 -0.137 0.000 1.018 207 V CA -0.641 61.498 62.300 -0.269 0.000 0.841 207 V CB 1.185 32.794 31.823 -0.356 0.000 0.991 207 V HN 0.402 nan 8.190 nan 0.000 0.437 208 Y N 4.461 124.781 120.300 0.033 0.000 2.524 208 Y HA 0.791 5.341 4.550 0.000 0.000 0.344 208 Y C -0.550 175.517 175.900 0.279 0.000 1.012 208 Y CA -0.911 57.279 58.100 0.150 0.000 1.068 208 Y CB 2.004 40.621 38.460 0.262 0.000 1.249 208 Y HN 0.753 nan 8.280 nan 0.000 0.468 209 C N 4.614 123.411 119.300 -0.838 0.000 3.094 209 C HA 0.678 5.138 4.460 -0.000 0.000 0.414 209 C C 0.282 174.830 174.990 -0.736 0.000 0.993 209 C CA 0.009 58.622 59.018 -0.674 0.000 1.217 209 C CB 0.045 27.646 27.740 -0.232 0.000 1.603 209 C HN 1.267 nan 8.230 nan 0.000 0.564 210 G N 3.422 111.880 108.800 -0.569 0.000 2.588 210 G HA2 0.326 4.286 3.960 -0.000 0.000 0.278 210 G HA3 0.326 4.286 3.960 -0.000 0.000 0.278 210 G C 0.689 175.469 174.900 -0.201 0.000 1.307 210 G CA 0.381 45.314 45.100 -0.277 0.000 1.016 210 G HN 1.050 nan 8.290 nan 0.000 0.503 211 N N -1.827 116.788 118.700 -0.142 0.000 2.184 211 N HA 0.214 4.954 4.740 -0.000 0.000 0.206 211 N C 1.271 176.722 175.510 -0.097 0.000 1.151 211 N CA 0.852 53.831 53.050 -0.119 0.000 0.878 211 N CB 0.824 39.263 38.487 -0.080 0.000 1.014 211 N HN 1.298 nan 8.380 nan 0.000 0.512 212 G N -0.706 108.029 108.800 -0.108 0.000 2.195 212 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.224 212 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.224 212 G C -0.310 174.555 174.900 -0.059 0.000 0.990 212 G CA 0.228 45.284 45.100 -0.073 0.000 0.639 212 G HN 0.398 nan 8.290 nan 0.000 0.514 213 T N 4.534 119.046 114.554 -0.070 0.000 2.738 213 T HA 0.559 4.909 4.350 -0.000 0.000 0.298 213 T C -1.993 172.676 174.700 -0.051 0.000 0.962 213 T CA -0.754 61.325 62.100 -0.036 0.000 0.972 213 T CB 2.445 71.305 68.868 -0.013 0.000 0.928 213 T HN 0.265 nan 8.240 nan 0.000 0.474 214 P HA 0.212 nan 4.420 nan 0.000 0.272 214 P C -0.298 177.077 177.300 0.125 0.000 1.230 214 P CA -0.327 62.810 63.100 0.062 0.000 0.788 214 P CB 0.950 32.708 31.700 0.096 0.000 0.949 215 S N -0.180 115.667 115.700 0.245 0.000 2.837 215 S HA 0.314 4.784 4.470 -0.000 0.000 0.314 215 S C 0.778 175.459 174.600 0.134 0.000 1.098 215 S CA -0.582 57.725 58.200 0.178 0.000 0.903 215 S CB 0.290 63.620 63.200 0.216 0.000 1.310 215 S HN 0.330 nan 8.310 nan 0.000 0.581 216 D N 0.456 120.902 120.400 0.077 0.000 2.378 216 D HA 0.033 4.673 4.640 -0.000 0.000 0.222 216 D C 1.551 177.849 176.300 -0.003 0.000 0.980 216 D CA 0.462 54.483 54.000 0.036 0.000 0.907 216 D CB -0.288 40.524 40.800 0.020 0.000 0.899 216 D HN 0.381 nan 8.370 nan 0.000 0.527 217 L N -0.195 121.005 121.223 -0.039 0.000 2.376 217 L HA 0.033 4.373 4.340 -0.000 0.000 0.219 217 L C 1.565 178.329 176.870 -0.178 0.000 1.133 217 L CA 0.543 55.260 54.840 -0.205 0.000 0.816 217 L CB -0.326 41.408 42.059 -0.541 0.000 0.933 217 L HN 0.115 nan 8.230 nan 0.000 0.449 218 G N -1.088 107.705 108.800 -0.011 0.000 2.451 218 G HA2 0.027 3.987 3.960 -0.000 0.000 0.208 218 G HA3 0.027 3.987 3.960 -0.000 0.000 0.208 218 G C 0.497 175.494 174.900 0.163 0.000 1.248 218 G CA -0.477 44.650 45.100 0.046 0.000 0.989 218 G HN 0.552 nan 8.290 nan 0.000 0.559 219 G N -0.712 108.157 108.800 0.115 0.000 2.198 219 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.260 219 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.260 219 G C 0.247 175.217 174.900 0.116 0.000 1.025 219 G CA 1.464 46.645 45.100 0.136 0.000 0.769 219 G HN 1.635 nan 8.290 nan 0.000 0.507 220 D N 0.829 121.287 120.400 0.097 0.000 2.517 220 D HA 0.406 5.046 4.640 -0.000 0.000 0.220 220 D C 0.516 176.857 176.300 0.067 0.000 1.158 220 D CA -0.031 54.016 54.000 0.078 0.000 0.992 220 D CB -0.644 40.198 40.800 0.070 0.000 1.058 220 D HN 0.763 nan 8.370 nan 0.000 0.516 221 N N 0.805 119.548 118.700 0.072 0.000 2.484 221 N HA 0.236 4.976 4.740 -0.000 0.000 0.269 221 N C 0.918 176.478 175.510 0.082 0.000 1.237 221 N CA -0.781 52.312 53.050 0.071 0.000 0.838 221 N CB 0.719 39.251 38.487 0.075 0.000 1.593 221 N HN -0.084 nan 8.380 nan 0.000 0.485 222 I N -0.361 120.254 120.570 0.075 0.000 2.113 222 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 222 I C -0.840 175.358 176.117 0.136 0.000 1.064 222 I CA 1.645 62.997 61.300 0.086 0.000 1.320 222 I CB -1.129 36.900 38.000 0.048 0.000 1.028 222 I HN 0.544 nan 8.210 nan 0.000 0.406 223 P HA -0.200 nan 4.420 nan 0.000 0.214 223 P C 1.543 178.967 177.300 0.206 0.000 1.163 223 P CA 2.064 65.272 63.100 0.180 0.000 0.889 223 P CB -0.070 31.718 31.700 0.147 0.000 0.790 224 A N -0.269 122.652 122.820 0.168 0.000 1.908 224 A HA -0.251 4.068 4.320 -0.000 0.000 0.218 224 A C 2.077 179.740 177.584 0.131 0.000 1.181 224 A CA 2.006 54.143 52.037 0.166 0.000 0.627 224 A CB -1.076 17.991 19.000 0.111 0.000 0.818 224 A HN 0.168 nan 8.150 nan 0.000 0.445 225 K N -1.713 118.757 120.400 0.116 0.000 2.031 225 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 225 K C 1.834 178.504 176.600 0.117 0.000 1.049 225 K CA 1.444 57.783 56.287 0.086 0.000 0.939 225 K CB -0.338 32.212 32.500 0.084 0.000 0.717 225 K HN 0.474 nan 8.250 nan 0.000 0.438 226 F N 2.097 122.069 119.950 0.037 0.000 2.102 226 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 226 F C 1.777 177.611 175.800 0.057 0.000 1.105 226 F CA 1.259 59.284 58.000 0.040 0.000 1.239 226 F CB -0.274 38.751 39.000 0.042 0.000 0.991 226 F HN -0.115 nan 8.300 nan 0.000 0.474 227 L N -0.018 121.200 121.223 -0.008 0.000 2.042 227 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 227 L C 2.480 179.267 176.870 -0.139 0.000 1.076 227 L CA 1.887 56.657 54.840 -0.115 0.000 0.749 227 L CB -0.743 41.263 42.059 -0.088 0.000 0.893 227 L HN 0.164 nan 8.230 nan 0.000 0.432 228 E N 0.291 120.461 120.200 -0.050 0.000 2.077 228 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 228 E C 2.093 178.626 176.600 -0.112 0.000 0.989 228 E CA 1.392 57.779 56.400 -0.022 0.000 0.800 228 E CB -0.372 29.330 29.700 0.004 0.000 0.746 228 E HN 0.361 nan 8.360 nan 0.000 0.452 229 G N 0.538 109.254 108.800 -0.140 0.000 2.418 229 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 229 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 229 G C 1.519 176.304 174.900 -0.192 0.000 1.158 229 G CA 0.938 45.944 45.100 -0.155 0.000 0.771 229 G HN 0.320 nan 8.290 nan 0.000 0.545 230 L N 0.378 121.419 121.223 -0.304 0.000 2.005 230 L HA 0.047 4.387 4.340 -0.000 0.000 0.207 230 L C 2.859 179.759 176.870 0.050 0.000 1.072 230 L CA 2.607 57.314 54.840 -0.221 0.000 0.744 230 L CB -0.923 40.882 42.059 -0.424 0.000 0.895 230 L HN 0.202 nan 8.230 nan 0.000 0.433 231 T N -1.164 113.442 114.554 0.087 0.000 3.007 231 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 231 T C 1.828 176.464 174.700 -0.107 0.000 1.107 231 T CA 0.990 63.121 62.100 0.051 0.000 1.118 231 T CB -0.319 68.409 68.868 -0.233 0.000 0.889 231 T HN 0.276 nan 8.240 nan 0.000 0.506 232 L N 1.429 122.558 121.223 -0.157 0.000 2.079 232 L HA -0.002 4.337 4.340 -0.000 0.000 0.210 232 L C 2.398 179.112 176.870 -0.261 0.000 1.081 232 L CA 1.775 56.450 54.840 -0.275 0.000 0.752 232 L CB -0.488 41.404 42.059 -0.279 0.000 0.896 232 L HN 0.174 nan 8.230 nan 0.000 0.433 233 R N -1.271 119.151 120.500 -0.131 0.000 2.105 233 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 233 R C 2.005 178.284 176.300 -0.034 0.000 1.135 233 R CA 1.869 57.919 56.100 -0.082 0.000 0.967 233 R CB -0.900 29.387 30.300 -0.021 0.000 0.861 233 R HN 0.423 nan 8.270 nan 0.000 0.442 234 T N 0.812 115.381 114.554 0.026 0.000 2.857 234 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 234 T C 1.510 176.224 174.700 0.022 0.000 1.048 234 T CA 0.957 63.091 62.100 0.056 0.000 1.139 234 T CB -0.179 68.698 68.868 0.016 0.000 0.874 234 T HN 0.306 nan 8.240 nan 0.000 0.455 235 N N 1.178 119.827 118.700 -0.085 0.000 2.188 235 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 235 N C 2.061 177.569 175.510 -0.002 0.000 1.018 235 N CA 0.935 53.965 53.050 -0.034 0.000 0.858 235 N CB -0.073 38.310 38.487 -0.174 0.000 0.989 235 N HN 0.557 nan 8.380 nan 0.000 0.426 236 Q N -0.071 119.575 119.800 -0.256 0.000 2.119 236 Q HA -0.033 4.307 4.340 -0.000 0.000 0.201 236 Q C 1.732 177.720 176.000 -0.020 0.000 0.972 236 Q CA 1.241 56.927 55.803 -0.195 0.000 0.847 236 Q CB -0.068 28.517 28.738 -0.255 0.000 0.903 236 Q HN 0.276 nan 8.270 nan 0.000 0.433 237 T N 0.599 115.159 114.554 0.011 0.000 2.904 237 T HA -0.098 4.251 4.350 -0.000 0.000 0.267 237 T C 1.261 176.009 174.700 0.081 0.000 1.059 237 T CA 0.671 62.792 62.100 0.035 0.000 1.137 237 T CB -0.228 68.669 68.868 0.048 0.000 0.879 237 T HN 0.243 nan 8.240 nan 0.000 0.467 238 F N 2.331 122.293 119.950 0.019 0.000 2.113 238 F HA -0.007 4.520 4.527 -0.000 0.000 0.297 238 F C 2.595 178.428 175.800 0.055 0.000 1.103 238 F CA 1.167 59.210 58.000 0.071 0.000 1.248 238 F CB -0.124 38.946 39.000 0.115 0.000 0.999 238 F HN -0.136 nan 8.300 nan 0.000 0.475 239 R N 0.660 121.251 120.500 0.151 0.000 2.083 239 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 239 R C 1.771 177.906 176.300 -0.274 0.000 1.137 239 R CA 2.286 58.146 56.100 -0.400 0.000 0.951 239 R CB -0.894 29.074 30.300 -0.552 0.000 0.851 239 R HN 0.291 nan 8.270 nan 0.000 0.434 240 D N -0.417 119.900 120.400 -0.139 0.000 2.097 240 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 240 D C 1.797 178.034 176.300 -0.105 0.000 0.989 240 D CA 1.908 55.844 54.000 -0.108 0.000 0.827 240 D CB -0.499 40.260 40.800 -0.068 0.000 0.966 240 D HN 0.283 nan 8.370 nan 0.000 0.456 241 T N -0.029 114.456 114.554 -0.114 0.000 2.821 241 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 241 T C 1.767 176.375 174.700 -0.155 0.000 1.046 241 T CA 0.755 62.776 62.100 -0.132 0.000 1.139 241 T CB -0.438 68.344 68.868 -0.143 0.000 0.871 241 T HN 0.178 nan 8.240 nan 0.000 0.454 242 Y N 2.301 122.395 120.300 -0.344 0.000 2.097 242 Y HA -0.085 4.465 4.550 -0.000 0.000 0.282 242 Y C 2.559 178.370 175.900 -0.148 0.000 1.152 242 Y CA 1.077 59.009 58.100 -0.279 0.000 1.136 242 Y CB -0.832 37.505 38.460 -0.206 0.000 0.975 242 Y HN 0.175 nan 8.280 nan 0.000 0.498 243 A N 0.508 123.267 122.820 -0.102 0.000 1.877 243 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 243 A C 2.430 179.916 177.584 -0.163 0.000 1.186 243 A CA 2.094 54.044 52.037 -0.145 0.000 0.620 243 A CB -1.593 17.356 19.000 -0.084 0.000 0.822 243 A HN 0.625 nan 8.150 nan 0.000 0.443 244 A N -0.388 122.353 122.820 -0.133 0.000 1.972 244 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 244 A C 1.476 178.983 177.584 -0.129 0.000 1.169 244 A CA 1.865 53.835 52.037 -0.112 0.000 0.635 244 A CB -0.471 18.475 19.000 -0.091 0.000 0.810 244 A HN 0.425 nan 8.150 nan 0.000 0.446 245 D N -1.641 118.658 120.400 -0.170 0.000 2.340 245 D HA 0.307 4.947 4.640 -0.000 0.000 0.220 245 D C 1.296 177.473 176.300 -0.204 0.000 1.039 245 D CA 1.112 55.010 54.000 -0.170 0.000 0.866 245 D CB 0.200 40.897 40.800 -0.171 0.000 0.913 245 D HN 0.580 nan 8.370 nan 0.000 0.523 246 G N -0.221 108.437 108.800 -0.237 0.000 2.179 246 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 246 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 246 G C 0.762 175.455 174.900 -0.345 0.000 0.990 246 G CA -0.217 44.747 45.100 -0.227 0.000 0.646 246 G HN 0.559 nan 8.290 nan 0.000 0.517 247 G N 0.254 108.661 108.800 -0.654 0.000 2.353 247 G HA2 0.510 4.470 3.960 -0.000 0.000 0.239 247 G HA3 0.510 4.470 3.960 -0.000 0.000 0.239 247 G C 0.772 175.362 174.900 -0.516 0.000 1.295 247 G CA 0.463 44.840 45.100 -1.206 0.000 0.884 247 G HN 1.338 nan 8.290 nan 0.000 0.537 248 R N 0.393 120.796 120.500 -0.162 0.000 2.518 248 R HA 0.190 4.530 4.340 -0.000 0.000 0.419 248 R C 0.109 176.485 176.300 0.127 0.000 0.902 248 R CA -0.573 55.547 56.100 0.033 0.000 1.146 248 R CB 0.134 30.421 30.300 -0.022 0.000 1.652 248 R HN 0.368 nan 8.270 nan 0.000 0.555 249 N N 0.829 119.673 118.700 0.241 0.000 2.497 249 N HA 0.242 4.982 4.740 -0.000 0.000 0.284 249 N C -1.038 174.522 175.510 0.084 0.000 1.459 249 N CA -0.039 53.096 53.050 0.142 0.000 0.899 249 N CB 1.437 39.982 38.487 0.097 0.000 1.316 249 N HN 0.450 nan 8.380 nan 0.000 0.500 250 G N -0.830 108.036 108.800 0.110 0.000 2.537 250 G HA2 0.608 4.567 3.960 -0.000 0.000 0.308 250 G HA3 0.608 4.567 3.960 -0.000 0.000 0.308 250 G C -1.318 173.400 174.900 -0.304 0.000 1.237 250 G CA -0.382 44.576 45.100 -0.237 0.000 0.968 250 G HN 0.010 nan 8.290 nan 0.000 0.481 251 V N 0.677 120.221 119.914 -0.618 0.000 2.444 251 V HA 0.493 4.613 4.120 -0.000 0.000 0.294 251 V C -1.250 174.250 176.094 -0.990 0.000 1.022 251 V CA -0.559 61.360 62.300 -0.635 0.000 0.850 251 V CB 1.179 32.560 31.823 -0.737 0.000 0.992 251 V HN 0.557 nan 8.190 nan 0.000 0.426 252 F N 3.035 122.653 119.950 -0.553 0.000 2.403 252 F HA 0.476 5.003 4.527 0.000 0.000 0.355 252 F C 0.553 175.848 175.800 -0.842 0.000 1.119 252 F CA -0.467 57.078 58.000 -0.759 0.000 1.007 252 F CB 1.230 39.816 39.000 -0.690 0.000 1.194 252 F HN 0.438 nan 8.300 nan 0.000 0.443 253 N N 4.833 123.122 118.700 -0.685 0.000 2.546 253 N HA 0.358 5.098 4.740 -0.000 0.000 0.238 253 N C -1.230 174.165 175.510 -0.192 0.000 0.984 253 N CA -0.371 52.483 53.050 -0.327 0.000 0.935 253 N CB 0.740 39.201 38.487 -0.043 0.000 1.122 253 N HN 0.502 nan 8.380 nan 0.000 0.510 254 F N 2.773 122.716 119.950 -0.012 0.000 2.471 254 F HA 0.310 4.837 4.527 -0.000 0.000 0.318 254 F C -1.684 174.095 175.800 -0.034 0.000 1.308 254 F CA -1.805 56.148 58.000 -0.079 0.000 1.162 254 F CB 0.739 39.701 39.000 -0.063 0.000 1.383 254 F HN 0.226 nan 8.300 nan 0.000 0.552 255 P HA 0.109 nan 4.420 nan 0.000 0.272 255 P C -2.435 174.917 177.300 0.086 0.000 1.240 255 P CA -1.304 61.879 63.100 0.137 0.000 0.791 255 P CB 0.573 32.385 31.700 0.187 0.000 0.978 256 P HA 0.045 nan 4.420 nan 0.000 0.246 256 P C -0.455 176.859 177.300 0.024 0.000 1.686 256 P CA 0.239 63.358 63.100 0.033 0.000 0.867 256 P CB -0.395 31.325 31.700 0.034 0.000 1.733 257 N N -1.195 117.517 118.700 0.019 0.000 3.179 257 N HA 0.444 5.184 4.740 -0.000 0.000 0.250 257 N C -0.845 174.596 175.510 -0.114 0.000 1.507 257 N CA -0.238 52.803 53.050 -0.015 0.000 0.883 257 N CB 1.075 39.598 38.487 0.061 0.000 1.435 257 N HN 0.076 nan 8.380 nan 0.000 0.532 258 G N -0.457 108.122 108.800 -0.369 0.000 2.911 258 G HA2 0.292 4.251 3.960 -0.000 0.000 0.686 258 G HA3 0.292 4.251 3.960 -0.000 0.000 0.686 258 G C -0.560 173.913 174.900 -0.713 0.000 1.136 258 G CA -0.189 44.326 45.100 -0.975 0.000 0.764 258 G HN 1.432 nan 8.290 nan 0.000 0.626 259 T N -1.146 112.853 114.554 -0.926 0.000 2.910 259 T HA 0.627 4.977 4.350 -0.000 0.000 0.287 259 T C 0.261 174.829 174.700 -0.221 0.000 1.050 259 T CA -0.519 61.386 62.100 -0.324 0.000 1.011 259 T CB 1.929 70.712 68.868 -0.141 0.000 1.195 259 T HN 1.081 nan 8.240 nan 0.000 0.540 260 H N 1.370 120.359 119.070 -0.135 0.000 3.460 260 H HA 0.479 5.035 4.556 0.000 0.000 0.238 260 H C 0.003 175.098 175.328 -0.389 0.000 1.752 260 H CA 0.405 56.416 56.048 -0.062 0.000 1.503 260 H CB -0.896 28.962 29.762 0.160 0.000 1.830 260 H HN 0.768 nan 8.280 nan 0.000 0.614 261 S N -0.083 114.993 115.700 -1.040 0.000 2.607 261 S HA 0.096 4.566 4.470 -0.000 0.000 0.273 261 S C 0.469 174.154 174.600 -1.525 0.000 1.148 261 S CA -1.146 56.437 58.200 -1.029 0.000 0.833 261 S CB 0.348 63.401 63.200 -0.245 0.000 1.130 261 S HN 0.499 nan 8.310 nan 0.000 0.470 262 W N 0.817 121.687 121.300 -0.717 0.000 2.342 262 W HA 0.079 4.740 4.660 0.000 0.000 0.297 262 W C -1.303 175.042 176.519 -0.291 0.000 1.213 262 W CA 1.770 58.916 57.345 -0.332 0.000 1.251 262 W CB -1.865 27.530 29.460 -0.109 0.000 1.136 262 W HN 0.587 nan 8.180 nan 0.000 0.526 263 P HA -0.236 nan 4.420 nan 0.000 0.216 263 P C 0.935 178.005 177.300 -0.383 0.000 1.153 263 P CA 1.925 64.849 63.100 -0.293 0.000 0.858 263 P CB -0.286 31.108 31.700 -0.510 0.000 0.789 264 Y N -2.668 117.489 120.300 -0.239 0.000 2.263 264 Y HA -0.128 4.422 4.550 0.000 0.000 0.292 264 Y C 2.353 178.148 175.900 -0.175 0.000 1.130 264 Y CA 0.615 58.583 58.100 -0.220 0.000 1.179 264 Y CB -1.144 37.180 38.460 -0.227 0.000 0.998 264 Y HN 0.000 nan 8.280 nan 0.000 0.532 265 W N 0.600 121.910 121.300 0.017 0.000 2.402 265 W HA -0.156 4.504 4.660 -0.001 0.000 0.286 265 W C 2.231 178.862 176.519 0.187 0.000 1.221 265 W CA 0.973 58.309 57.345 -0.015 0.000 1.257 265 W CB -1.222 28.077 29.460 -0.268 0.000 1.120 265 W HN 0.258 nan 8.180 nan 0.000 0.551 266 N N 0.839 119.768 118.700 0.382 0.000 2.188 266 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 266 N C 1.727 177.357 175.510 0.199 0.000 1.018 266 N CA 1.144 54.425 53.050 0.384 0.000 0.858 266 N CB -0.208 38.443 38.487 0.274 0.000 0.989 266 N HN 0.038 nan 8.380 nan 0.000 0.426 267 E N 0.851 121.107 120.200 0.092 0.000 2.110 267 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 267 E C 1.616 178.251 176.600 0.057 0.000 0.988 267 E CA 1.151 57.579 56.400 0.047 0.000 0.804 267 E CB 0.037 29.742 29.700 0.009 0.000 0.745 267 E HN 0.432 nan 8.360 nan 0.000 0.458 268 Q N 0.242 120.064 119.800 0.037 0.000 2.123 268 Q HA -0.103 4.237 4.340 -0.000 0.000 0.199 268 Q C 2.345 178.326 176.000 -0.031 0.000 0.966 268 Q CA 0.538 56.370 55.803 0.048 0.000 0.845 268 Q CB -0.414 28.318 28.738 -0.009 0.000 0.907 268 Q HN 0.264 nan 8.270 nan 0.000 0.439 269 L N 0.233 121.483 121.223 0.045 0.000 2.083 269 L HA -0.134 4.205 4.340 -0.000 0.000 0.209 269 L C 2.113 178.992 176.870 0.015 0.000 1.083 269 L CA 1.335 56.148 54.840 -0.046 0.000 0.752 269 L CB -0.487 41.556 42.059 -0.027 0.000 0.899 269 L HN -0.069 nan 8.230 nan 0.000 0.433 270 V N -0.127 119.817 119.914 0.049 0.000 2.358 270 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 270 V C 2.777 178.840 176.094 -0.052 0.000 1.047 270 V CA 1.479 63.788 62.300 0.015 0.000 1.035 270 V CB -1.309 30.532 31.823 0.030 0.000 0.658 270 V HN 0.583 nan 8.190 nan 0.000 0.452 271 A N 0.959 123.765 122.820 -0.023 0.000 1.972 271 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 271 A C 2.224 179.710 177.584 -0.164 0.000 1.169 271 A CA 2.270 54.326 52.037 0.032 0.000 0.635 271 A CB -0.516 18.633 19.000 0.248 0.000 0.810 271 A HN 0.706 nan 8.150 nan 0.000 0.446 272 M N -1.716 117.525 119.600 -0.599 0.000 2.558 272 M HA 0.176 4.656 4.480 -0.000 0.000 0.255 272 M C 1.675 177.728 176.300 -0.412 0.000 1.113 272 M CA 1.627 56.320 55.300 -1.012 0.000 1.097 272 M CB -0.243 31.427 32.600 -1.549 0.000 1.426 272 M HN 0.237 nan 8.290 nan 0.000 0.488 273 K N 1.684 121.930 120.400 -0.256 0.000 2.020 273 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 273 K C 2.081 178.563 176.600 -0.196 0.000 1.050 273 K CA 2.200 58.319 56.287 -0.282 0.000 0.929 273 K CB -0.324 31.854 32.500 -0.538 0.000 0.714 273 K HN 0.483 nan 8.250 nan 0.000 0.443 274 A N 0.865 123.625 122.820 -0.100 0.000 1.933 274 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 274 A C 1.817 179.505 177.584 0.174 0.000 1.175 274 A CA 2.181 54.252 52.037 0.057 0.000 0.628 274 A CB -0.730 18.329 19.000 0.099 0.000 0.814 274 A HN 0.594 nan 8.150 nan 0.000 0.444 275 D N -0.300 120.160 120.400 0.100 0.000 2.117 275 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 275 D C 1.746 178.128 176.300 0.138 0.000 0.982 275 D CA 1.307 55.428 54.000 0.201 0.000 0.828 275 D CB -0.161 40.843 40.800 0.340 0.000 0.967 275 D HN 0.494 nan 8.370 nan 0.000 0.464 276 I N 0.114 120.601 120.570 -0.138 0.000 2.252 276 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 276 I C 2.420 178.446 176.117 -0.153 0.000 1.102 276 I CA 0.886 61.953 61.300 -0.388 0.000 1.385 276 I CB -0.327 37.361 38.000 -0.520 0.000 1.064 276 I HN 0.110 nan 8.210 nan 0.000 0.414 277 Q N -0.021 119.715 119.800 -0.107 0.000 2.061 277 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 277 Q C 2.260 178.179 176.000 -0.135 0.000 0.984 277 Q CA 1.533 57.257 55.803 -0.133 0.000 0.846 277 Q CB -0.242 28.379 28.738 -0.194 0.000 0.902 277 Q HN 0.611 nan 8.270 nan 0.000 0.421 278 H N -0.735 118.327 119.070 -0.014 0.000 2.389 278 H HA -0.054 4.502 4.556 0.000 0.000 0.299 278 H C 2.194 177.542 175.328 0.033 0.000 1.081 278 H CA 1.305 57.363 56.048 0.015 0.000 1.345 278 H CB 0.268 30.050 29.762 0.034 0.000 1.393 278 H HN 0.096 nan 8.280 nan 0.000 0.520 279 V N 1.100 121.113 119.914 0.165 0.000 2.407 279 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 279 V C 2.626 178.755 176.094 0.057 0.000 1.041 279 V CA 1.063 63.454 62.300 0.152 0.000 1.040 279 V CB -0.298 31.706 31.823 0.301 0.000 0.671 279 V HN 0.260 nan 8.190 nan 0.000 0.455 280 L N -0.346 120.869 121.223 -0.012 0.000 2.307 280 L HA 0.071 4.411 4.340 -0.000 0.000 0.211 280 L C 1.493 178.300 176.870 -0.105 0.000 1.099 280 L CA 1.280 56.051 54.840 -0.114 0.000 0.816 280 L CB -0.362 41.615 42.059 -0.137 0.000 0.952 280 L HN 0.402 nan 8.230 nan 0.000 0.455 281 N N -0.525 118.151 118.700 -0.040 0.000 2.187 281 N HA 0.194 4.934 4.740 -0.000 0.000 0.212 281 N C 0.728 176.227 175.510 -0.019 0.000 1.152 281 N CA 0.207 53.252 53.050 -0.008 0.000 0.872 281 N CB 0.942 39.415 38.487 -0.024 0.000 1.025 281 N HN 0.269 nan 8.380 nan 0.000 0.514 282 G N 0.000 108.797 108.800 -0.006 0.000 5.446 282 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 282 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 282 G CA 0.000 45.113 45.100 0.022 0.000 0.502 282 G HN 0.000 nan 8.290 nan 0.000 0.925