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 3fa3_1_K DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT KRCGHLAGKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA GGAAFDGGVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 M N 1.932 121.538 119.600 0.008 0.000 2.268 3 M HA 0.230 4.709 4.480 -0.001 0.000 0.340 3 M C 0.064 176.371 176.300 0.011 0.000 1.099 3 M CA -0.691 54.614 55.300 0.008 0.000 1.053 3 M CB 1.560 34.164 32.600 0.008 0.000 1.284 3 M HN 0.000 nan 8.290 nan 0.000 0.410 4 V N 1.805 121.725 119.914 0.010 0.000 2.720 4 V HA -0.040 4.079 4.120 -0.001 0.000 0.307 4 V C 0.737 176.840 176.094 0.015 0.000 1.071 4 V CA 0.590 62.898 62.300 0.013 0.000 1.199 4 V CB 0.667 32.497 31.823 0.011 0.000 0.900 4 V HN 0.752 nan 8.190 nan 0.000 0.494 5 T N 3.205 117.771 114.554 0.019 0.000 2.940 5 T HA 0.614 4.964 4.350 -0.001 0.000 0.288 5 T C 0.909 175.624 174.700 0.024 0.000 1.033 5 T CA -0.019 62.094 62.100 0.023 0.000 1.033 5 T CB 1.758 70.645 68.868 0.032 0.000 1.079 5 T HN 0.824 nan 8.240 nan 0.000 0.496 6 A N 2.289 125.124 122.820 0.025 0.000 2.067 6 A HA 0.367 4.686 4.320 -0.001 0.000 0.217 6 A C 2.398 180.000 177.584 0.031 0.000 1.156 6 A CA 1.353 53.405 52.037 0.025 0.000 0.683 6 A CB -0.931 18.082 19.000 0.022 0.000 0.808 6 A HN 1.049 nan 8.150 nan 0.000 0.455 7 A N 0.005 122.850 122.820 0.042 0.000 2.070 7 A HA -0.088 4.231 4.320 -0.001 0.000 0.220 7 A C 2.315 179.921 177.584 0.037 0.000 1.159 7 A CA 2.186 54.252 52.037 0.049 0.000 0.656 7 A CB -1.090 17.953 19.000 0.071 0.000 0.800 7 A HN 0.744 nan 8.150 nan 0.000 0.453 8 T N -3.899 110.675 114.554 0.032 0.000 3.067 8 T HA 0.042 4.391 4.350 -0.001 0.000 0.261 8 T C 1.779 176.492 174.700 0.022 0.000 1.110 8 T CA 1.488 63.605 62.100 0.027 0.000 1.113 8 T CB -0.153 68.730 68.868 0.026 0.000 0.917 8 T HN 0.253 nan 8.240 nan 0.000 0.499 9 S N 1.015 116.728 115.700 0.021 0.000 2.387 9 S HA 0.197 4.666 4.470 -0.001 0.000 0.221 9 S C 1.688 176.296 174.600 0.014 0.000 1.041 9 S CA 0.302 58.513 58.200 0.018 0.000 0.959 9 S CB -0.483 62.728 63.200 0.018 0.000 0.843 9 S HN 0.300 nan 8.310 nan 0.000 0.488 10 L N 2.470 123.700 121.223 0.013 0.000 2.051 10 L HA -0.085 4.254 4.340 -0.001 0.000 0.214 10 L C 2.300 179.170 176.870 0.001 0.000 1.076 10 L CA 1.755 56.596 54.840 0.003 0.000 0.758 10 L CB -0.602 41.459 42.059 0.004 0.000 0.890 10 L HN 0.179 nan 8.230 nan 0.000 0.433 11 R N -1.331 119.175 120.500 0.010 0.000 2.066 11 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 11 R C 2.323 178.630 176.300 0.013 0.000 1.131 11 R CA 0.912 57.019 56.100 0.011 0.000 0.955 11 R CB -0.095 30.216 30.300 0.019 0.000 0.851 11 R HN 0.206 nan 8.270 nan 0.000 0.432 12 R N 0.276 120.785 120.500 0.015 0.000 2.127 12 R HA -0.077 4.262 4.340 -0.001 0.000 0.238 12 R C 2.033 178.342 176.300 0.016 0.000 1.134 12 R CA 1.334 57.444 56.100 0.016 0.000 0.975 12 R CB -0.705 29.605 30.300 0.017 0.000 0.865 12 R HN 0.334 nan 8.270 nan 0.000 0.447 13 A N 1.205 124.033 122.820 0.012 0.000 1.841 13 A HA -0.060 4.259 4.320 -0.001 0.000 0.214 13 A C 2.274 179.864 177.584 0.010 0.000 1.195 13 A CA 0.856 52.901 52.037 0.012 0.000 0.611 13 A CB -0.628 18.376 19.000 0.007 0.000 0.835 13 A HN 0.197 nan 8.150 nan 0.000 0.443 14 L N -0.155 121.066 121.223 -0.002 0.000 2.551 14 L HA -0.181 4.158 4.340 -0.001 0.000 0.230 14 L C 2.012 178.888 176.870 0.009 0.000 1.163 14 L CA 1.187 56.022 54.840 -0.009 0.000 0.826 14 L CB -0.376 41.665 42.059 -0.030 0.000 0.943 14 L HN 0.521 nan 8.230 nan 0.000 0.452 15 E N -1.177 119.033 120.200 0.017 0.000 2.364 15 E HA -0.013 4.336 4.350 -0.001 0.000 0.196 15 E C 0.768 177.383 176.600 0.026 0.000 0.990 15 E CA -0.176 56.238 56.400 0.025 0.000 0.886 15 E CB 0.081 29.796 29.700 0.025 0.000 0.866 15 E HN 0.295 nan 8.360 nan 0.000 0.493 16 N N 2.328 121.044 118.700 0.025 0.000 2.402 16 N HA 0.027 4.766 4.740 -0.001 0.000 0.252 16 N C -2.053 173.478 175.510 0.035 0.000 1.118 16 N CA -1.477 51.590 53.050 0.029 0.000 0.945 16 N CB 1.047 39.551 38.487 0.028 0.000 1.147 16 N HN -0.168 nan 8.380 nan 0.000 0.495 17 P HA -0.012 nan 4.420 nan 0.000 0.228 17 P C 0.333 177.665 177.300 0.054 0.000 1.151 17 P CA 0.696 63.821 63.100 0.041 0.000 0.770 17 P CB 0.418 32.139 31.700 0.035 0.000 0.786 18 D N -0.945 119.486 120.400 0.052 0.000 2.194 18 D HA -0.020 4.619 4.640 -0.001 0.000 0.204 18 D C 0.510 176.867 176.300 0.095 0.000 0.964 18 D CA 0.705 54.743 54.000 0.062 0.000 0.846 18 D CB -0.399 40.428 40.800 0.045 0.000 0.962 18 D HN 0.149 nan 8.370 nan 0.000 0.490 19 S N 0.330 116.083 115.700 0.088 0.000 2.568 19 S HA 0.161 4.631 4.470 -0.001 0.000 0.282 19 S C -0.116 174.592 174.600 0.180 0.000 1.338 19 S CA -0.387 57.876 58.200 0.105 0.000 1.045 19 S CB 0.665 63.899 63.200 0.058 0.000 0.873 19 S HN 0.150 nan 8.310 nan 0.000 0.516 20 F N 2.740 122.700 119.950 0.017 0.000 2.536 20 F HA 0.496 5.022 4.527 -0.001 0.000 0.322 20 F C -1.194 174.616 175.800 0.017 0.000 1.144 20 F CA -1.237 56.773 58.000 0.016 0.000 0.924 20 F CB 0.799 39.815 39.000 0.027 0.000 1.181 20 F HN 0.354 nan 8.300 nan 0.000 0.438 21 I N 7.562 127.773 120.570 -0.598 0.000 2.312 21 I HA 0.277 4.446 4.170 -0.001 0.000 0.291 21 I C -0.474 175.321 176.117 -0.535 0.000 1.031 21 I CA -0.668 60.388 61.300 -0.407 0.000 1.293 21 I CB 0.871 38.697 38.000 -0.290 0.000 1.403 21 I HN 0.257 nan 8.210 nan 0.000 0.484 22 V N 6.089 125.886 119.914 -0.196 0.000 2.370 22 V HA 0.688 4.807 4.120 -0.001 0.000 0.283 22 V C 0.393 176.470 176.094 -0.029 0.000 1.023 22 V CA -0.621 61.645 62.300 -0.057 0.000 0.857 22 V CB 1.412 33.386 31.823 0.251 0.000 0.985 22 V HN 0.853 nan 8.190 nan 0.000 0.443 23 A N 7.905 130.636 122.820 -0.148 0.000 2.340 23 A HA 0.852 5.171 4.320 -0.001 0.000 0.297 23 A C -2.826 174.693 177.584 -0.108 0.000 1.195 23 A CA -1.654 50.296 52.037 -0.146 0.000 0.769 23 A CB 1.478 20.394 19.000 -0.140 0.000 1.163 23 A HN 0.569 nan 8.150 nan 0.000 0.472 24 P HA 0.266 nan 4.420 nan 0.000 0.285 24 P C 0.433 177.758 177.300 0.042 0.000 1.259 24 P CA 0.168 63.218 63.100 -0.084 0.000 0.794 24 P CB 1.411 32.830 31.700 -0.469 0.000 0.940 25 G N 2.544 111.433 108.800 0.148 0.000 2.367 25 G HA2 0.325 4.284 3.960 -0.001 0.000 0.282 25 G HA3 0.325 4.284 3.960 -0.001 0.000 0.282 25 G C -0.272 174.690 174.900 0.103 0.000 1.140 25 G CA -0.060 45.144 45.100 0.172 0.000 1.088 25 G HN 0.382 nan 8.290 nan 0.000 0.431 26 V N 3.427 123.365 119.914 0.039 0.000 2.667 26 V HA 0.508 4.627 4.120 -0.001 0.000 0.308 26 V C 0.094 176.210 176.094 0.037 0.000 1.048 26 V CA -0.527 61.771 62.300 -0.004 0.000 0.928 26 V CB 1.871 33.651 31.823 -0.072 0.000 1.004 26 V HN 0.840 nan 8.190 nan 0.000 0.444 27 Y N 1.127 121.396 120.300 -0.051 0.000 2.728 27 Y HA 0.558 5.107 4.550 -0.001 0.000 0.256 27 Y C -0.124 175.745 175.900 -0.053 0.000 1.112 27 Y CA -0.501 57.564 58.100 -0.058 0.000 1.240 27 Y CB 0.478 38.926 38.460 -0.019 0.000 1.337 27 Y HN 0.641 nan 8.280 nan 0.000 0.559 28 D N -1.094 119.112 120.400 -0.322 0.000 2.827 28 D HA 0.123 4.762 4.640 -0.001 0.000 0.336 28 D C 0.545 176.695 176.300 -0.249 0.000 1.374 28 D CA -0.062 53.785 54.000 -0.255 0.000 0.794 28 D CB 0.779 41.410 40.800 -0.281 0.000 1.364 28 D HN 0.061 nan 8.370 nan 0.000 0.464 29 G N 0.010 108.711 108.800 -0.165 0.000 2.408 29 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.215 29 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.215 29 G C 1.715 176.540 174.900 -0.125 0.000 1.156 29 G CA 0.697 45.726 45.100 -0.118 0.000 0.793 29 G HN 0.350 nan 8.290 nan 0.000 0.535 30 L N 1.535 122.671 121.223 -0.144 0.000 1.971 30 L HA -0.207 4.132 4.340 -0.001 0.000 0.215 30 L C 3.341 180.115 176.870 -0.160 0.000 1.072 30 L CA 2.017 56.779 54.840 -0.129 0.000 0.758 30 L CB -0.403 41.584 42.059 -0.121 0.000 0.889 30 L HN 0.397 nan 8.230 nan 0.000 0.433 31 S N -0.593 114.932 115.700 -0.292 0.000 2.447 31 S HA -0.103 4.366 4.470 -0.001 0.000 0.233 31 S C 1.993 176.514 174.600 -0.130 0.000 1.006 31 S CA 0.726 58.785 58.200 -0.235 0.000 0.957 31 S CB -0.457 62.507 63.200 -0.393 0.000 0.773 31 S HN 0.431 nan 8.310 nan 0.000 0.507 32 A N 3.128 125.868 122.820 -0.135 0.000 1.855 32 A HA -0.033 4.286 4.320 -0.001 0.000 0.215 32 A C 2.398 179.964 177.584 -0.030 0.000 1.191 32 A CA 0.991 52.984 52.037 -0.073 0.000 0.613 32 A CB -0.493 18.460 19.000 -0.079 0.000 0.829 32 A HN 0.355 nan 8.150 nan 0.000 0.442 33 R N -0.209 120.270 120.500 -0.036 0.000 2.083 33 R HA -0.131 4.208 4.340 -0.001 0.000 0.237 33 R C 2.172 178.477 176.300 0.009 0.000 1.137 33 R CA 1.621 57.714 56.100 -0.012 0.000 0.951 33 R CB -1.326 28.965 30.300 -0.015 0.000 0.851 33 R HN 0.446 nan 8.270 nan 0.000 0.434 34 V N 1.451 121.367 119.914 0.004 0.000 2.219 34 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 34 V C 2.646 178.785 176.094 0.074 0.000 1.053 34 V CA 2.119 64.436 62.300 0.028 0.000 1.009 34 V CB -1.266 30.568 31.823 0.019 0.000 0.636 34 V HN 0.375 nan 8.190 nan 0.000 0.445 35 A N 0.340 123.211 122.820 0.085 0.000 1.859 35 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 35 A C 2.167 179.890 177.584 0.233 0.000 1.209 35 A CA 2.401 54.550 52.037 0.187 0.000 0.639 35 A CB -0.948 18.099 19.000 0.078 0.000 0.835 35 A HN 0.396 nan 8.150 nan 0.000 0.450 36 L N 0.376 121.678 121.223 0.131 0.000 2.034 36 L HA -0.251 4.088 4.340 -0.001 0.000 0.217 36 L C 2.838 179.750 176.870 0.069 0.000 1.077 36 L CA 2.586 57.485 54.840 0.100 0.000 0.769 36 L CB -1.708 40.381 42.059 0.050 0.000 0.890 36 L HN 0.506 nan 8.230 nan 0.000 0.435 37 S N -0.344 115.386 115.700 0.050 0.000 2.368 37 S HA -0.117 4.352 4.470 -0.001 0.000 0.224 37 S C 2.060 176.666 174.600 0.010 0.000 1.029 37 S CA 0.931 59.145 58.200 0.023 0.000 0.988 37 S CB -0.509 62.700 63.200 0.016 0.000 0.838 37 S HN 0.511 nan 8.310 nan 0.000 0.462 38 A N 0.912 123.754 122.820 0.037 0.000 2.194 38 A HA 0.258 4.577 4.320 -0.001 0.000 0.220 38 A C 1.832 179.320 177.584 -0.159 0.000 1.162 38 A CA 1.339 53.361 52.037 -0.025 0.000 0.674 38 A CB -1.185 17.855 19.000 0.066 0.000 0.789 38 A HN 1.237 nan 8.150 nan 0.000 0.470 39 G N -3.102 105.644 108.800 -0.090 0.000 2.131 39 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.223 39 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.223 39 G C -0.009 174.808 174.900 -0.138 0.000 0.990 39 G CA -0.091 44.936 45.100 -0.121 0.000 0.671 39 G HN 0.347 nan 8.290 nan 0.000 0.521 40 F N 0.753 120.715 119.950 0.019 0.000 2.459 40 F HA 0.351 4.878 4.527 -0.001 0.000 0.346 40 F C 1.399 177.213 175.800 0.023 0.000 1.128 40 F CA 0.039 58.056 58.000 0.029 0.000 1.268 40 F CB 0.778 39.800 39.000 0.038 0.000 1.161 40 F HN -0.032 nan 8.300 nan 0.000 0.583 41 D N 1.785 122.352 120.400 0.278 0.000 2.339 41 D HA 0.246 4.885 4.640 -0.001 0.000 0.217 41 D C -0.128 176.241 176.300 0.115 0.000 1.050 41 D CA 0.456 54.545 54.000 0.149 0.000 0.856 41 D CB 0.474 41.339 40.800 0.107 0.000 0.922 41 D HN 0.420 nan 8.370 nan 0.000 0.518 42 A N 0.414 123.313 122.820 0.130 0.000 2.566 42 A HA 0.612 4.932 4.320 -0.001 0.000 0.297 42 A C -1.435 176.162 177.584 0.022 0.000 1.059 42 A CA -0.612 51.458 52.037 0.054 0.000 0.691 42 A CB 1.091 20.100 19.000 0.014 0.000 1.282 42 A HN 0.039 nan 8.150 nan 0.000 0.401 43 L N 1.521 122.752 121.223 0.012 0.000 2.354 43 L HA 0.596 4.935 4.340 -0.001 0.000 0.269 43 L C -0.935 175.963 176.870 0.047 0.000 1.005 43 L CA -0.870 53.967 54.840 -0.005 0.000 0.819 43 L CB 1.977 44.026 42.059 -0.016 0.000 1.311 43 L HN 0.821 nan 8.230 nan 0.000 0.423 44 Y N 3.047 123.296 120.300 -0.085 0.000 2.352 44 Y HA 0.509 5.058 4.550 -0.001 0.000 0.339 44 Y C -0.367 175.515 175.900 -0.031 0.000 0.992 44 Y CA -1.104 56.960 58.100 -0.059 0.000 1.100 44 Y CB 1.807 40.210 38.460 -0.094 0.000 1.192 44 Y HN 0.581 nan 8.280 nan 0.000 0.458 45 M N 6.941 126.156 119.600 -0.641 0.000 2.077 45 M HA 0.210 4.689 4.480 -0.001 0.000 0.348 45 M C -0.433 175.277 176.300 -0.984 0.000 1.252 45 M CA -0.246 54.696 55.300 -0.597 0.000 1.096 45 M CB 0.510 32.913 32.600 -0.328 0.000 1.568 45 M HN 0.884 nan 8.290 nan 0.000 0.456 46 T N 3.712 117.882 114.554 -0.640 0.000 2.834 46 T HA 0.254 4.603 4.350 -0.001 0.000 0.298 46 T C 1.311 175.945 174.700 -0.110 0.000 0.966 46 T CA 0.510 62.418 62.100 -0.319 0.000 1.141 46 T CB 0.721 69.544 68.868 -0.075 0.000 0.905 46 T HN 0.910 nan 8.240 nan 0.000 0.535 47 G N 3.809 112.616 108.800 0.011 0.000 2.418 47 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.217 47 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.217 47 G C 1.781 176.738 174.900 0.096 0.000 1.158 47 G CA 0.826 45.975 45.100 0.082 0.000 0.771 47 G HN 0.949 nan 8.290 nan 0.000 0.545 48 A N 0.955 123.843 122.820 0.113 0.000 1.883 48 A HA 0.122 4.441 4.320 -0.001 0.000 0.217 48 A C 2.745 180.393 177.584 0.107 0.000 1.186 48 A CA 2.208 54.330 52.037 0.143 0.000 0.624 48 A CB -1.197 17.933 19.000 0.216 0.000 0.822 48 A HN 0.570 nan 8.150 nan 0.000 0.444 49 G N -1.364 107.470 108.800 0.057 0.000 2.422 49 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.218 49 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.218 49 G C 1.552 176.450 174.900 -0.003 0.000 1.146 49 G CA 1.666 46.754 45.100 -0.020 0.000 0.769 49 G HN 0.440 nan 8.290 nan 0.000 0.547 50 T N 1.696 116.280 114.554 0.050 0.000 2.708 50 T HA -0.012 4.337 4.350 -0.001 0.000 0.266 50 T C 2.846 177.550 174.700 0.007 0.000 1.037 50 T CA 1.564 63.685 62.100 0.034 0.000 1.146 50 T CB -0.470 68.400 68.868 0.004 0.000 0.865 50 T HN 0.378 nan 8.240 nan 0.000 0.435 51 A N 1.359 124.209 122.820 0.049 0.000 1.958 51 A HA -0.021 4.298 4.320 -0.001 0.000 0.221 51 A C 2.552 180.186 177.584 0.083 0.000 1.178 51 A CA 2.128 54.224 52.037 0.098 0.000 0.642 51 A CB -0.993 18.083 19.000 0.127 0.000 0.816 51 A HN 0.544 nan 8.150 nan 0.000 0.453 52 A N -1.456 121.380 122.820 0.027 0.000 1.898 52 A HA 0.061 4.380 4.320 -0.001 0.000 0.214 52 A C 2.455 180.031 177.584 -0.014 0.000 1.183 52 A CA 1.949 53.980 52.037 -0.009 0.000 0.622 52 A CB -0.682 18.268 19.000 -0.083 0.000 0.824 52 A HN 0.611 nan 8.150 nan 0.000 0.444 53 S N -0.789 114.904 115.700 -0.012 0.000 2.387 53 S HA -0.058 4.411 4.470 -0.001 0.000 0.221 53 S C 1.903 176.535 174.600 0.054 0.000 1.041 53 S CA 1.291 59.538 58.200 0.079 0.000 0.959 53 S CB -0.439 62.952 63.200 0.319 0.000 0.843 53 S HN 0.215 nan 8.310 nan 0.000 0.488 54 V N 1.523 121.428 119.914 -0.016 0.000 2.343 54 V HA -0.074 4.045 4.120 -0.001 0.000 0.247 54 V C 2.197 178.225 176.094 -0.110 0.000 1.051 54 V CA 1.899 64.116 62.300 -0.139 0.000 1.036 54 V CB -0.666 30.957 31.823 -0.334 0.000 0.654 54 V HN 0.589 nan 8.190 nan 0.000 0.451 55 H N -1.010 118.078 119.070 0.030 0.000 2.885 55 H HA 0.317 4.872 4.556 -0.001 0.000 0.260 55 H C 1.938 177.278 175.328 0.020 0.000 0.985 55 H CA 0.454 56.516 56.048 0.023 0.000 1.210 55 H CB 0.569 30.346 29.762 0.024 0.000 1.466 55 H HN 0.447 nan 8.280 nan 0.000 0.493 56 G N 1.349 110.229 108.800 0.133 0.000 2.160 56 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.251 56 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.251 56 G C 0.080 175.020 174.900 0.065 0.000 1.008 56 G CA 0.723 45.870 45.100 0.078 0.000 0.724 56 G HN 0.408 nan 8.290 nan 0.000 0.514 57 Q N -1.363 118.489 119.800 0.086 0.000 2.687 57 Q HA 0.826 5.165 4.340 -0.001 0.000 0.305 57 Q C 0.375 176.417 176.000 0.070 0.000 1.006 57 Q CA 0.009 55.851 55.803 0.064 0.000 0.763 57 Q CB 1.235 30.004 28.738 0.051 0.000 1.506 57 Q HN 0.995 nan 8.270 nan 0.000 0.459 58 A N 0.286 123.142 122.820 0.060 0.000 2.346 58 A HA 0.255 4.574 4.320 -0.001 0.000 0.252 58 A C -0.485 177.152 177.584 0.089 0.000 1.089 58 A CA 0.029 52.105 52.037 0.066 0.000 0.797 58 A CB -0.028 19.003 19.000 0.051 0.000 1.047 58 A HN 0.669 nan 8.150 nan 0.000 0.494 59 D N 0.416 120.879 120.400 0.106 0.000 2.508 59 D HA 0.339 4.978 4.640 -0.001 0.000 0.224 59 D C -0.086 176.276 176.300 0.104 0.000 1.171 59 D CA 0.290 54.363 54.000 0.123 0.000 1.006 59 D CB -0.639 40.257 40.800 0.159 0.000 1.073 59 D HN 0.341 nan 8.370 nan 0.000 0.513 60 L N 1.897 123.177 121.223 0.094 0.000 3.358 60 L HA 0.405 4.744 4.340 -0.001 0.000 0.301 60 L C 1.525 178.441 176.870 0.077 0.000 1.276 60 L CA -0.233 54.652 54.840 0.075 0.000 1.028 60 L CB 0.507 42.600 42.059 0.057 0.000 1.421 60 L HN 0.506 nan 8.230 nan 0.000 0.604 61 G N 0.386 109.247 108.800 0.102 0.000 2.179 61 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.260 61 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.260 61 G C 0.955 175.930 174.900 0.125 0.000 0.977 61 G CA 0.338 45.507 45.100 0.114 0.000 0.641 61 G HN 0.188 nan 8.290 nan 0.000 0.533 62 I N 0.943 121.578 120.570 0.108 0.000 2.300 62 I HA -0.148 4.022 4.170 -0.001 0.000 0.252 62 I C 1.878 178.085 176.117 0.149 0.000 1.119 62 I CA 0.561 61.915 61.300 0.090 0.000 1.384 62 I CB -1.803 36.242 38.000 0.076 0.000 1.062 62 I HN 0.375 nan 8.210 nan 0.000 0.426 63 C N 1.994 121.422 119.300 0.213 0.000 2.536 63 C HA 0.402 4.861 4.460 -0.001 0.000 0.396 63 C C 1.379 176.455 174.990 0.143 0.000 1.279 63 C CA -0.521 58.630 59.018 0.222 0.000 2.148 63 C CB 0.809 28.652 27.740 0.172 0.000 2.584 63 C HN 0.543 nan 8.230 nan 0.000 0.579 64 T N 0.821 115.402 114.554 0.045 0.000 2.936 64 T HA 0.345 4.695 4.350 -0.001 0.000 0.282 64 T C 1.019 175.452 174.700 -0.445 0.000 1.003 64 T CA -0.705 61.322 62.100 -0.121 0.000 1.005 64 T CB 0.661 69.490 68.868 -0.064 0.000 1.097 64 T HN 0.479 nan 8.240 nan 0.000 0.532 65 L N 1.928 122.658 121.223 -0.821 0.000 2.034 65 L HA -0.227 4.112 4.340 -0.001 0.000 0.217 65 L C 1.995 178.654 176.870 -0.352 0.000 1.077 65 L CA 2.393 56.718 54.840 -0.859 0.000 0.769 65 L CB -1.476 40.295 42.059 -0.480 0.000 0.890 65 L HN 0.816 nan 8.230 nan 0.000 0.435 66 N N -0.156 118.417 118.700 -0.211 0.000 2.069 66 N HA -0.186 4.553 4.740 -0.001 0.000 0.191 66 N C 1.483 176.923 175.510 -0.117 0.000 1.031 66 N CA 1.651 54.630 53.050 -0.119 0.000 0.852 66 N CB -0.660 37.784 38.487 -0.071 0.000 1.018 66 N HN 0.461 nan 8.380 nan 0.000 0.423 67 D N 0.366 120.697 120.400 -0.116 0.000 2.092 67 D HA -0.134 4.505 4.640 -0.001 0.000 0.193 67 D C 1.860 178.081 176.300 -0.132 0.000 0.994 67 D CA 1.127 55.057 54.000 -0.117 0.000 0.828 67 D CB -0.221 40.520 40.800 -0.099 0.000 0.963 67 D HN 0.209 nan 8.370 nan 0.000 0.450 68 M N 0.116 119.633 119.600 -0.138 0.000 2.200 68 M HA -0.045 4.435 4.480 -0.001 0.000 0.265 68 M C 2.140 178.336 176.300 -0.173 0.000 1.066 68 M CA 0.747 55.988 55.300 -0.098 0.000 1.127 68 M CB -0.651 31.959 32.600 0.017 0.000 1.379 68 M HN 0.022 nan 8.290 nan 0.000 0.420 69 R N 0.838 121.245 120.500 -0.155 0.000 2.057 69 R HA -0.030 4.309 4.340 -0.001 0.000 0.229 69 R C 2.011 178.184 176.300 -0.212 0.000 1.136 69 R CA 1.711 57.676 56.100 -0.225 0.000 0.952 69 R CB -0.499 29.776 30.300 -0.042 0.000 0.848 69 R HN 0.262 nan 8.270 nan 0.000 0.430 70 A N 1.679 124.414 122.820 -0.143 0.000 1.917 70 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 70 A C 2.108 179.610 177.584 -0.137 0.000 1.182 70 A CA 1.851 53.816 52.037 -0.120 0.000 0.633 70 A CB -1.057 17.888 19.000 -0.092 0.000 0.819 70 A HN 0.692 nan 8.150 nan 0.000 0.448 71 N N -0.204 118.407 118.700 -0.147 0.000 2.043 71 N HA -0.173 4.566 4.740 -0.001 0.000 0.193 71 N C 1.968 177.375 175.510 -0.172 0.000 1.037 71 N CA 1.349 54.315 53.050 -0.140 0.000 0.851 71 N CB -0.243 38.169 38.487 -0.125 0.000 1.027 71 N HN 0.416 nan 8.380 nan 0.000 0.422 72 A N 0.785 123.455 122.820 -0.250 0.000 1.978 72 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 72 A C 1.990 179.431 177.584 -0.238 0.000 1.170 72 A CA 1.607 53.463 52.037 -0.302 0.000 0.636 72 A CB -0.626 18.044 19.000 -0.550 0.000 0.810 72 A HN 0.616 nan 8.150 nan 0.000 0.448 73 E N -0.534 119.537 120.200 -0.216 0.000 2.107 73 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 73 E C 1.969 178.505 176.600 -0.106 0.000 0.982 73 E CA 1.608 57.920 56.400 -0.148 0.000 0.809 73 E CB -0.185 29.440 29.700 -0.124 0.000 0.756 73 E HN 0.703 nan 8.360 nan 0.000 0.459 74 M N -0.135 119.403 119.600 -0.104 0.000 2.236 74 M HA 0.056 4.535 4.480 -0.001 0.000 0.266 74 M C 1.730 177.982 176.300 -0.081 0.000 1.070 74 M CA 1.432 56.683 55.300 -0.081 0.000 1.137 74 M CB -0.392 32.164 32.600 -0.073 0.000 1.378 74 M HN 0.096 nan 8.290 nan 0.000 0.426 75 I N 0.611 121.121 120.570 -0.100 0.000 2.208 75 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 75 I C 2.087 178.159 176.117 -0.076 0.000 1.097 75 I CA 1.552 62.796 61.300 -0.093 0.000 1.363 75 I CB -0.599 37.334 38.000 -0.112 0.000 1.051 75 I HN 0.389 nan 8.210 nan 0.000 0.413 76 S N 0.234 115.884 115.700 -0.083 0.000 2.453 76 S HA -0.042 4.427 4.470 -0.001 0.000 0.231 76 S C 1.530 176.105 174.600 -0.041 0.000 1.005 76 S CA 0.776 58.942 58.200 -0.057 0.000 0.949 76 S CB -0.259 62.905 63.200 -0.059 0.000 0.774 76 S HN 0.447 nan 8.310 nan 0.000 0.510 77 N N 0.560 119.232 118.700 -0.046 0.000 2.280 77 N HA 0.265 5.004 4.740 -0.001 0.000 0.192 77 N C 1.068 176.560 175.510 -0.030 0.000 1.109 77 N CA 0.111 53.140 53.050 -0.035 0.000 0.855 77 N CB 0.176 38.640 38.487 -0.038 0.000 0.974 77 N HN 0.338 nan 8.380 nan 0.000 0.482 78 I N -0.223 120.328 120.570 -0.032 0.000 2.202 78 I HA -0.118 4.051 4.170 -0.001 0.000 0.242 78 I C 1.106 177.214 176.117 -0.015 0.000 1.091 78 I CA 1.062 62.347 61.300 -0.026 0.000 1.368 78 I CB 0.124 38.106 38.000 -0.029 0.000 1.058 78 I HN -0.093 nan 8.210 nan 0.000 0.410 79 S N 0.489 116.182 115.700 -0.011 0.000 2.532 79 S HA 0.345 4.815 4.470 -0.001 0.000 0.256 79 S C -1.838 172.762 174.600 -0.001 0.000 1.298 79 S CA -1.588 56.611 58.200 -0.002 0.000 1.166 79 S CB 0.520 63.724 63.200 0.007 0.000 1.022 79 S HN -0.135 nan 8.310 nan 0.000 0.480 80 P HA -0.116 nan 4.420 nan 0.000 0.218 80 P C 1.272 178.575 177.300 0.005 0.000 1.146 80 P CA 1.133 64.231 63.100 -0.002 0.000 0.813 80 P CB -0.039 31.659 31.700 -0.003 0.000 0.778 81 S N -3.380 112.325 115.700 0.008 0.000 2.593 81 S HA 0.055 4.524 4.470 -0.001 0.000 0.217 81 S C 0.773 175.383 174.600 0.017 0.000 0.966 81 S CA 0.068 58.276 58.200 0.012 0.000 0.914 81 S CB -1.134 62.073 63.200 0.012 0.000 0.776 81 S HN -0.002 nan 8.310 nan 0.000 0.523 82 T N 5.170 119.735 114.554 0.018 0.000 2.727 82 T HA 0.384 4.733 4.350 -0.001 0.000 0.298 82 T C -2.781 171.931 174.700 0.021 0.000 0.942 82 T CA -1.272 60.843 62.100 0.025 0.000 0.997 82 T CB 0.926 69.812 68.868 0.030 0.000 0.917 82 T HN 0.124 nan 8.240 nan 0.000 0.487 83 P HA 0.106 nan 4.420 nan 0.000 0.261 83 P C -0.705 176.607 177.300 0.021 0.000 1.183 83 P CA -0.159 62.954 63.100 0.022 0.000 0.761 83 P CB 0.349 32.060 31.700 0.018 0.000 0.785 84 V N 6.043 125.969 119.914 0.019 0.000 2.394 84 V HA 0.282 4.401 4.120 -0.001 0.000 0.282 84 V C 0.556 176.683 176.094 0.055 0.000 1.031 84 V CA -0.414 61.896 62.300 0.016 0.000 0.881 84 V CB 1.059 32.869 31.823 -0.021 0.000 0.982 84 V HN 0.368 nan 8.190 nan 0.000 0.451 85 I N 4.710 125.333 120.570 0.089 0.000 2.297 85 I HA 0.572 4.741 4.170 -0.001 0.000 0.291 85 I C 0.615 176.820 176.117 0.147 0.000 1.033 85 I CA 0.095 61.498 61.300 0.172 0.000 1.253 85 I CB 1.152 39.295 38.000 0.240 0.000 1.396 85 I HN 0.694 nan 8.210 nan 0.000 0.476 86 A N 5.142 128.046 122.820 0.140 0.000 2.312 86 A HA 0.373 4.692 4.320 -0.001 0.000 0.328 86 A C -0.305 177.332 177.584 0.088 0.000 1.158 86 A CA -0.614 51.431 52.037 0.012 0.000 0.821 86 A CB 0.768 19.713 19.000 -0.091 0.000 1.170 86 A HN 0.652 nan 8.150 nan 0.000 0.490 87 D N 0.794 121.133 120.400 -0.101 0.000 2.382 87 D HA 0.403 5.042 4.640 -0.001 0.000 0.240 87 D C 0.437 176.736 176.300 -0.003 0.000 1.146 87 D CA 0.986 54.797 54.000 -0.315 0.000 0.897 87 D CB 1.183 41.977 40.800 -0.011 0.000 1.197 87 D HN 0.564 nan 8.370 nan 0.000 0.432 88 A N 2.816 125.591 122.820 -0.075 0.000 2.538 88 A HA 0.197 4.517 4.320 -0.001 0.000 0.276 88 A C 0.661 178.162 177.584 -0.138 0.000 0.908 88 A CA 0.101 52.213 52.037 0.124 0.000 1.042 88 A CB 0.219 19.250 19.000 0.053 0.000 1.218 88 A HN 0.602 nan 8.150 nan 0.000 0.517 89 D N 0.346 120.702 120.400 -0.074 0.000 4.049 89 D HA -0.263 4.376 4.640 -0.001 0.000 0.154 89 D C 1.290 177.502 176.300 -0.147 0.000 0.764 89 D CA 3.129 57.065 54.000 -0.108 0.000 1.058 89 D CB -1.166 39.523 40.800 -0.186 0.000 0.472 89 D HN 0.792 nan 8.370 nan 0.000 0.449 90 T N -2.597 111.771 114.554 -0.311 0.000 3.044 90 T HA 0.505 4.854 4.350 -0.001 0.000 0.260 90 T C 1.382 175.914 174.700 -0.280 0.000 1.019 90 T CA 1.043 63.029 62.100 -0.190 0.000 0.921 90 T CB 0.975 69.771 68.868 -0.120 0.000 1.053 90 T HN 1.125 nan 8.240 nan 0.000 0.533 91 G N 1.577 110.013 108.800 -0.607 0.000 2.175 91 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.244 91 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.244 91 G C 0.418 175.163 174.900 -0.259 0.000 0.982 91 G CA 0.000 44.829 45.100 -0.452 0.000 0.641 91 G HN 0.728 nan 8.290 nan 0.000 0.527 92 Y N -1.953 118.347 120.300 -0.001 0.000 4.545 92 Y HA 0.051 4.600 4.550 -0.001 0.000 0.244 92 Y C 1.502 177.403 175.900 0.003 0.000 1.121 92 Y CA 1.400 59.502 58.100 0.003 0.000 2.110 92 Y CB -1.537 36.920 38.460 -0.004 0.000 1.623 92 Y HN 1.975 nan 8.280 nan 0.000 0.711 93 G N -1.240 107.600 108.800 0.066 0.000 2.332 93 G HA2 0.458 4.417 3.960 -0.001 0.000 0.265 93 G HA3 0.458 4.417 3.960 -0.001 0.000 0.265 93 G C 0.197 175.111 174.900 0.024 0.000 1.329 93 G CA -0.190 44.940 45.100 0.051 0.000 0.949 93 G HN 0.756 nan 8.290 nan 0.000 0.476 94 G N -0.302 108.511 108.800 0.023 0.000 2.529 94 G HA2 0.485 4.444 3.960 -0.001 0.000 0.277 94 G HA3 0.485 4.444 3.960 -0.001 0.000 0.277 94 G C -0.837 174.068 174.900 0.009 0.000 1.383 94 G CA 0.295 45.403 45.100 0.014 0.000 1.050 94 G HN 0.514 nan 8.290 nan 0.000 0.526 95 P HA -0.012 nan 4.420 nan 0.000 0.225 95 P C 1.742 179.043 177.300 0.002 0.000 1.148 95 P CA 0.718 63.818 63.100 -0.001 0.000 0.779 95 P CB 0.110 31.808 31.700 -0.004 0.000 0.780 96 I N -2.339 118.235 120.570 0.006 0.000 2.277 96 I HA -0.116 4.053 4.170 -0.001 0.000 0.243 96 I C 2.229 178.352 176.117 0.009 0.000 1.094 96 I CA 1.271 62.575 61.300 0.007 0.000 1.393 96 I CB -1.077 36.928 38.000 0.008 0.000 1.078 96 I HN -0.060 nan 8.210 nan 0.000 0.417 97 M N 1.130 120.741 119.600 0.019 0.000 2.080 97 M HA -0.148 4.331 4.480 -0.001 0.000 0.260 97 M C 2.592 178.906 176.300 0.024 0.000 1.068 97 M CA 1.524 56.845 55.300 0.034 0.000 1.109 97 M CB -1.081 31.557 32.600 0.064 0.000 1.342 97 M HN 0.093 nan 8.290 nan 0.000 0.405 98 V N 0.505 120.424 119.914 0.009 0.000 2.332 98 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 98 V C 2.619 178.695 176.094 -0.030 0.000 1.055 98 V CA 1.967 64.258 62.300 -0.015 0.000 1.038 98 V CB -1.222 30.594 31.823 -0.011 0.000 0.651 98 V HN 0.534 nan 8.190 nan 0.000 0.450 99 A N -0.584 122.228 122.820 -0.013 0.000 2.014 99 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 99 A C 2.353 179.919 177.584 -0.031 0.000 1.163 99 A CA 1.736 53.765 52.037 -0.012 0.000 0.652 99 A CB -0.428 18.571 19.000 -0.001 0.000 0.808 99 A HN 0.513 nan 8.150 nan 0.000 0.449 100 R N -0.900 119.582 120.500 -0.029 0.000 2.100 100 R HA -0.038 4.301 4.340 -0.001 0.000 0.220 100 R C 2.002 178.264 176.300 -0.064 0.000 1.091 100 R CA 1.516 57.599 56.100 -0.029 0.000 0.986 100 R CB -0.437 29.858 30.300 -0.008 0.000 0.888 100 R HN 0.416 nan 8.270 nan 0.000 0.444 101 T N 0.148 114.643 114.554 -0.099 0.000 2.699 101 T HA -0.166 4.183 4.350 -0.001 0.000 0.268 101 T C 1.599 176.018 174.700 -0.467 0.000 1.036 101 T CA 2.051 63.992 62.100 -0.265 0.000 1.147 101 T CB -0.397 68.278 68.868 -0.323 0.000 0.862 101 T HN 0.366 nan 8.240 nan 0.000 0.446 102 T N 1.921 116.263 114.554 -0.354 0.000 2.777 102 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 102 T C 1.979 176.600 174.700 -0.131 0.000 1.040 102 T CA 1.265 63.173 62.100 -0.319 0.000 1.141 102 T CB -0.258 68.587 68.868 -0.038 0.000 0.868 102 T HN 0.555 nan 8.240 nan 0.000 0.444 103 E N 1.030 121.191 120.200 -0.064 0.000 2.072 103 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 103 E C 2.559 179.163 176.600 0.007 0.000 0.985 103 E CA 0.848 57.242 56.400 -0.010 0.000 0.801 103 E CB -0.100 29.597 29.700 -0.005 0.000 0.750 103 E HN 0.540 nan 8.360 nan 0.000 0.452 104 Q N -0.147 119.656 119.800 0.006 0.000 1.993 104 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 104 Q C 1.986 178.057 176.000 0.119 0.000 0.984 104 Q CA 1.403 57.241 55.803 0.058 0.000 0.837 104 Q CB -0.285 28.494 28.738 0.067 0.000 0.902 104 Q HN 0.335 nan 8.270 nan 0.000 0.423 105 Y N 0.850 121.055 120.300 -0.159 0.000 2.181 105 Y HA -0.256 4.293 4.550 -0.001 0.000 0.284 105 Y C 2.633 178.493 175.900 -0.067 0.000 1.179 105 Y CA 1.048 59.058 58.100 -0.151 0.000 1.179 105 Y CB -0.681 37.592 38.460 -0.312 0.000 0.973 105 Y HN 0.057 nan 8.280 nan 0.000 0.519 106 S N -0.395 115.375 115.700 0.116 0.000 2.336 106 S HA -0.154 4.315 4.470 -0.001 0.000 0.214 106 S C 2.095 176.726 174.600 0.053 0.000 1.032 106 S CA 1.109 59.363 58.200 0.090 0.000 1.001 106 S CB -0.180 63.067 63.200 0.078 0.000 0.953 106 S HN 0.393 nan 8.310 nan 0.000 0.430 107 R N 0.963 121.485 120.500 0.036 0.000 2.117 107 R HA -0.063 4.276 4.340 -0.001 0.000 0.243 107 R C 2.500 178.804 176.300 0.007 0.000 1.143 107 R CA 1.476 57.588 56.100 0.019 0.000 0.968 107 R CB -0.590 29.717 30.300 0.012 0.000 0.863 107 R HN 0.241 nan 8.270 nan 0.000 0.444 108 S N -1.003 114.698 115.700 0.001 0.000 2.399 108 S HA -0.041 4.428 4.470 -0.001 0.000 0.231 108 S C 1.449 176.031 174.600 -0.030 0.000 1.022 108 S CA 1.318 59.499 58.200 -0.032 0.000 0.983 108 S CB 0.138 63.293 63.200 -0.075 0.000 0.803 108 S HN 0.732 nan 8.310 nan 0.000 0.480 109 G N 0.008 108.807 108.800 -0.002 0.000 2.184 109 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.206 109 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.206 109 G C 0.143 175.050 174.900 0.013 0.000 0.995 109 G CA -0.073 45.032 45.100 0.008 0.000 0.651 109 G HN 0.401 nan 8.290 nan 0.000 0.511 110 V N 0.965 120.882 119.914 0.004 0.000 2.752 110 V HA 0.259 4.378 4.120 -0.001 0.000 0.306 110 V C 1.925 178.083 176.094 0.107 0.000 1.099 110 V CA 1.492 63.812 62.300 0.034 0.000 1.240 110 V CB 1.031 32.880 31.823 0.043 0.000 0.887 110 V HN 1.035 nan 8.190 nan 0.000 0.499 111 A N 3.601 126.480 122.820 0.099 0.000 2.021 111 A HA 0.632 4.952 4.320 -0.001 0.000 0.216 111 A C 0.965 178.634 177.584 0.142 0.000 1.163 111 A CA 1.039 53.136 52.037 0.100 0.000 0.676 111 A CB 0.039 19.075 19.000 0.060 0.000 0.818 111 A HN 1.556 nan 8.150 nan 0.000 0.453 112 A N -1.062 121.883 122.820 0.207 0.000 2.594 112 A HA 0.596 4.915 4.320 -0.001 0.000 0.296 112 A C -0.986 176.809 177.584 0.352 0.000 1.056 112 A CA -0.476 51.674 52.037 0.189 0.000 0.693 112 A CB 0.232 19.268 19.000 0.060 0.000 1.278 112 A HN 1.151 nan 8.150 nan 0.000 0.408 113 F N -0.466 119.574 119.950 0.150 0.000 2.613 113 F HA 0.828 5.354 4.527 -0.001 0.000 0.310 113 F C -0.407 175.482 175.800 0.148 0.000 1.085 113 F CA -0.942 57.152 58.000 0.156 0.000 0.945 113 F CB 0.978 40.087 39.000 0.182 0.000 1.298 113 F HN 0.863 nan 8.300 nan 0.000 0.455 114 H N 0.536 119.767 119.070 0.268 0.000 2.496 114 H HA 0.855 5.410 4.556 -0.001 0.000 0.342 114 H C -1.475 173.975 175.328 0.203 0.000 1.170 114 H CA -1.233 54.932 56.048 0.195 0.000 1.274 114 H CB 1.904 31.886 29.762 0.366 0.000 1.538 114 H HN 0.827 nan 8.280 nan 0.000 0.542 115 I N 1.279 122.019 120.570 0.284 0.000 2.656 115 I HA 0.228 4.397 4.170 -0.001 0.000 0.292 115 I C -0.639 175.626 176.117 0.247 0.000 1.144 115 I CA -0.685 60.738 61.300 0.204 0.000 1.038 115 I CB 2.081 40.165 38.000 0.140 0.000 1.244 115 I HN 0.934 nan 8.210 nan 0.000 0.420 116 E N 4.225 124.540 120.200 0.192 0.000 2.370 116 E HA 0.373 4.722 4.350 -0.001 0.000 0.259 116 E C -1.270 175.401 176.600 0.118 0.000 0.947 116 E CA -0.631 55.836 56.400 0.111 0.000 0.809 116 E CB 1.674 31.345 29.700 -0.047 0.000 1.300 116 E HN 0.545 nan 8.360 nan 0.000 0.419 117 D N 0.138 120.408 120.400 -0.217 0.000 2.615 117 D HA 0.087 4.726 4.640 -0.001 0.000 0.236 117 D C -0.179 176.045 176.300 -0.127 0.000 1.233 117 D CA -0.274 53.565 54.000 -0.267 0.000 0.829 117 D CB 0.252 40.538 40.800 -0.856 0.000 1.024 117 D HN 0.298 nan 8.370 nan 0.000 0.490 118 Q N 0.387 120.144 119.800 -0.072 0.000 2.212 118 Q HA 0.355 4.694 4.340 -0.001 0.000 0.238 118 Q C 0.378 176.369 176.000 -0.016 0.000 0.955 118 Q CA -0.971 54.802 55.803 -0.049 0.000 0.906 118 Q CB 2.513 31.224 28.738 -0.046 0.000 1.215 118 Q HN 0.232 nan 8.270 nan 0.000 0.478 119 V N -0.415 119.494 119.914 -0.009 0.000 2.901 119 V HA -0.109 4.010 4.120 -0.001 0.000 0.307 119 V C 1.144 177.240 176.094 0.004 0.000 1.084 119 V CA 0.086 62.388 62.300 0.004 0.000 1.184 119 V CB 0.614 32.441 31.823 0.007 0.000 0.941 119 V HN 0.923 nan 8.190 nan 0.000 0.493 120 Q N 1.750 121.555 119.800 0.009 0.000 2.268 120 Q HA -0.163 4.177 4.340 -0.001 0.000 0.210 120 Q C 1.310 177.327 176.000 0.027 0.000 0.988 120 Q CA 1.945 57.754 55.803 0.010 0.000 0.883 120 Q CB -0.209 28.543 28.738 0.024 0.000 0.911 120 Q HN 1.107 nan 8.270 nan 0.000 0.430 121 T N 0.060 114.630 114.554 0.027 0.000 4.104 121 T HA 0.272 4.621 4.350 -0.001 0.000 0.285 121 T C -0.377 174.340 174.700 0.029 0.000 1.346 121 T CA -0.726 61.395 62.100 0.034 0.000 1.158 121 T CB -0.006 68.879 68.868 0.028 0.000 1.290 121 T HN 0.071 nan 8.240 nan 0.000 0.975 122 K N 1.450 121.870 120.400 0.034 0.000 2.362 122 K HA 0.682 5.001 4.320 -0.001 0.000 0.245 122 K C 0.289 176.912 176.600 0.039 0.000 1.040 122 K CA -1.029 55.273 56.287 0.025 0.000 0.961 122 K CB 0.701 33.210 32.500 0.015 0.000 1.252 122 K HN 0.633 nan 8.250 nan 0.000 0.503 123 R N -1.456 119.065 120.500 0.034 0.000 2.739 123 R HA 0.475 4.815 4.340 -0.001 0.000 0.271 123 R C -0.979 175.359 176.300 0.063 0.000 1.010 123 R CA -1.000 55.131 56.100 0.052 0.000 0.897 123 R CB 0.828 31.152 30.300 0.041 0.000 1.236 123 R HN 0.808 nan 8.270 nan 0.000 0.466 124 C N 2.116 121.476 119.300 0.100 0.000 2.465 124 C HA 0.098 4.557 4.460 -0.001 0.000 0.402 124 C C 2.167 177.215 174.990 0.097 0.000 1.448 124 C CA 1.048 60.149 59.018 0.138 0.000 1.589 124 C CB -0.627 27.233 27.740 0.200 0.000 2.535 124 C HN 0.968 nan 8.230 nan 0.000 0.600 125 G N 3.672 112.508 108.800 0.060 0.000 2.499 125 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.221 125 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.221 125 G C 1.127 175.946 174.900 -0.133 0.000 1.109 125 G CA 0.666 45.720 45.100 -0.076 0.000 0.749 125 G HN 0.982 nan 8.290 nan 0.000 0.568 126 H N -0.266 118.840 119.070 0.059 0.000 2.660 126 H HA 0.358 4.914 4.556 -0.001 0.000 0.310 126 H C 0.182 175.537 175.328 0.045 0.000 1.080 126 H CA -0.060 56.024 56.048 0.059 0.000 1.145 126 H CB -0.007 29.810 29.762 0.091 0.000 1.432 126 H HN 0.215 nan 8.280 nan 0.000 0.542 127 L N 0.190 121.470 121.223 0.095 0.000 2.319 127 L HA 0.573 4.912 4.340 -0.001 0.000 0.267 127 L C 0.489 177.374 176.870 0.025 0.000 1.011 127 L CA -1.300 53.578 54.840 0.063 0.000 0.818 127 L CB 1.583 43.676 42.059 0.056 0.000 1.316 127 L HN 0.068 nan 8.230 nan 0.000 0.432 128 A N 0.534 123.366 122.820 0.020 0.000 2.477 128 A HA 0.486 4.805 4.320 -0.001 0.000 0.246 128 A C 0.952 178.532 177.584 -0.006 0.000 1.078 128 A CA 0.635 52.673 52.037 0.002 0.000 0.770 128 A CB -0.084 18.919 19.000 0.004 0.000 1.011 128 A HN 1.167 nan 8.150 nan 0.000 0.494 129 G N 1.546 110.333 108.800 -0.022 0.000 2.165 129 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.226 129 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.226 129 G C -0.005 174.877 174.900 -0.030 0.000 1.035 129 G CA 0.258 45.343 45.100 -0.026 0.000 0.744 129 G HN 0.902 nan 8.290 nan 0.000 0.501 130 K N 0.089 120.464 120.400 -0.042 0.000 2.448 130 K HA 0.354 4.673 4.320 -0.001 0.000 0.278 130 K C 0.887 177.455 176.600 -0.054 0.000 1.009 130 K CA 0.064 56.324 56.287 -0.046 0.000 0.995 130 K CB 0.815 33.277 32.500 -0.063 0.000 0.917 130 K HN 0.260 nan 8.250 nan 0.000 0.481 131 I N 4.511 125.059 120.570 -0.036 0.000 2.392 131 I HA 0.278 4.447 4.170 -0.001 0.000 0.295 131 I C 0.057 176.157 176.117 -0.028 0.000 0.985 131 I CA -0.668 60.615 61.300 -0.028 0.000 1.221 131 I CB 0.869 38.862 38.000 -0.011 0.000 1.366 131 I HN 0.425 nan 8.210 nan 0.000 0.467 132 L N 5.341 126.555 121.223 -0.016 0.000 2.322 132 L HA 0.568 4.907 4.340 -0.001 0.000 0.269 132 L C 0.101 176.982 176.870 0.018 0.000 1.012 132 L CA -0.924 53.912 54.840 -0.006 0.000 0.815 132 L CB 2.215 44.291 42.059 0.027 0.000 1.295 132 L HN 0.259 nan 8.230 nan 0.000 0.438 133 V N 1.135 121.053 119.914 0.008 0.000 3.036 133 V HA 0.124 4.243 4.120 -0.001 0.000 0.308 133 V C -0.229 175.884 176.094 0.030 0.000 1.070 133 V CA -0.494 61.822 62.300 0.027 0.000 1.056 133 V CB 1.718 33.568 31.823 0.045 0.000 1.084 133 V HN 0.927 nan 8.190 nan 0.000 0.471 134 D N 2.199 122.618 120.400 0.032 0.000 2.358 134 D HA 0.028 4.668 4.640 -0.001 0.000 0.244 134 D C 0.808 177.137 176.300 0.048 0.000 1.163 134 D CA -0.057 53.952 54.000 0.015 0.000 0.945 134 D CB 1.348 42.149 40.800 0.001 0.000 1.152 134 D HN 0.499 nan 8.370 nan 0.000 0.451 135 T N 0.632 115.202 114.554 0.026 0.000 2.684 135 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 135 T C 1.099 175.864 174.700 0.108 0.000 1.036 135 T CA 1.647 63.798 62.100 0.086 0.000 1.148 135 T CB -0.278 68.609 68.868 0.031 0.000 0.863 135 T HN 0.445 nan 8.240 nan 0.000 0.436 136 D N 1.036 121.465 120.400 0.049 0.000 2.087 136 D HA -0.084 4.555 4.640 -0.001 0.000 0.192 136 D C 2.424 178.745 176.300 0.036 0.000 0.993 136 D CA 1.585 55.601 54.000 0.027 0.000 0.828 136 D CB -0.870 39.936 40.800 0.011 0.000 0.968 136 D HN 0.352 nan 8.370 nan 0.000 0.448 137 T N -0.157 114.428 114.554 0.051 0.000 2.778 137 T HA -0.238 4.112 4.350 -0.001 0.000 0.269 137 T C 1.809 176.560 174.700 0.085 0.000 1.050 137 T CA 1.280 63.413 62.100 0.054 0.000 1.137 137 T CB -0.482 68.423 68.868 0.061 0.000 0.860 137 T HN 0.238 nan 8.240 nan 0.000 0.468 138 Y N 1.577 121.870 120.300 -0.011 0.000 2.286 138 Y HA 0.043 4.592 4.550 -0.002 0.000 0.293 138 Y C 2.195 178.093 175.900 -0.004 0.000 1.124 138 Y CA 0.263 58.358 58.100 -0.009 0.000 1.178 138 Y CB -0.454 38.000 38.460 -0.009 0.000 1.010 138 Y HN 0.005 nan 8.280 nan 0.000 0.536 139 V N -0.316 119.492 119.914 -0.176 0.000 2.548 139 V HA -0.232 3.887 4.120 -0.001 0.000 0.249 139 V C 2.217 178.205 176.094 -0.178 0.000 1.055 139 V CA 2.190 64.337 62.300 -0.255 0.000 1.065 139 V CB -0.964 30.792 31.823 -0.112 0.000 0.681 139 V HN 0.454 nan 8.190 nan 0.000 0.462 140 T N -0.012 114.482 114.554 -0.100 0.000 2.684 140 T HA -0.239 4.110 4.350 -0.001 0.000 0.267 140 T C 2.074 176.723 174.700 -0.086 0.000 1.036 140 T CA 1.715 63.774 62.100 -0.068 0.000 1.148 140 T CB -0.240 68.609 68.868 -0.031 0.000 0.863 140 T HN 0.445 nan 8.240 nan 0.000 0.436 141 R N 0.330 120.765 120.500 -0.108 0.000 2.081 141 R HA -0.026 4.313 4.340 -0.001 0.000 0.235 141 R C 2.386 178.611 176.300 -0.124 0.000 1.131 141 R CA 1.111 57.156 56.100 -0.091 0.000 0.960 141 R CB -0.432 29.835 30.300 -0.054 0.000 0.856 141 R HN 0.302 nan 8.270 nan 0.000 0.436 142 I N 0.662 121.085 120.570 -0.245 0.000 2.264 142 I HA -0.262 3.908 4.170 -0.001 0.000 0.248 142 I C 2.362 178.422 176.117 -0.095 0.000 1.111 142 I CA 1.502 62.684 61.300 -0.196 0.000 1.382 142 I CB -0.771 37.055 38.000 -0.289 0.000 1.060 142 I HN 0.170 nan 8.210 nan 0.000 0.418 143 R N 0.627 121.073 120.500 -0.089 0.000 2.080 143 R HA 0.026 4.366 4.340 -0.001 0.000 0.222 143 R C 2.451 178.736 176.300 -0.024 0.000 1.107 143 R CA 1.162 57.231 56.100 -0.051 0.000 0.980 143 R CB -0.200 30.069 30.300 -0.053 0.000 0.879 143 R HN 0.262 nan 8.270 nan 0.000 0.439 144 A N 0.866 123.672 122.820 -0.023 0.000 1.915 144 A HA -0.285 4.034 4.320 -0.001 0.000 0.220 144 A C 2.316 179.910 177.584 0.018 0.000 1.198 144 A CA 2.259 54.294 52.037 -0.005 0.000 0.647 144 A CB -1.053 17.943 19.000 -0.007 0.000 0.825 144 A HN 0.541 nan 8.150 nan 0.000 0.456 145 A N -1.034 121.806 122.820 0.034 0.000 1.872 145 A HA 0.111 4.431 4.320 -0.001 0.000 0.214 145 A C 2.246 179.880 177.584 0.084 0.000 1.187 145 A CA 1.589 53.684 52.037 0.097 0.000 0.614 145 A CB -0.954 18.156 19.000 0.183 0.000 0.826 145 A HN 0.442 nan 8.150 nan 0.000 0.442 146 V N 0.203 120.141 119.914 0.040 0.000 2.255 146 V HA -0.369 3.750 4.120 -0.001 0.000 0.247 146 V C 2.659 178.773 176.094 0.032 0.000 1.051 146 V CA 2.413 64.732 62.300 0.031 0.000 1.018 146 V CB -1.125 30.705 31.823 0.011 0.000 0.641 146 V HN 0.639 nan 8.190 nan 0.000 0.445 147 Q N -0.416 119.396 119.800 0.020 0.000 2.135 147 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 147 Q C 2.377 178.391 176.000 0.023 0.000 0.981 147 Q CA 1.794 57.606 55.803 0.015 0.000 0.856 147 Q CB -0.396 28.346 28.738 0.006 0.000 0.902 147 Q HN 0.709 nan 8.270 nan 0.000 0.425 148 A N 1.506 124.345 122.820 0.031 0.000 1.872 148 A HA -0.208 4.111 4.320 -0.001 0.000 0.214 148 A C 2.037 179.648 177.584 0.045 0.000 1.187 148 A CA 1.454 53.511 52.037 0.033 0.000 0.614 148 A CB -0.551 18.466 19.000 0.029 0.000 0.826 148 A HN 0.358 nan 8.150 nan 0.000 0.442 149 R N 0.510 121.050 120.500 0.068 0.000 2.080 149 R HA -0.248 4.092 4.340 -0.001 0.000 0.236 149 R C 2.268 178.600 176.300 0.053 0.000 1.137 149 R CA 2.156 58.303 56.100 0.077 0.000 0.943 149 R CB -0.642 29.723 30.300 0.107 0.000 0.846 149 R HN 0.706 nan 8.270 nan 0.000 0.431 150 Q N 0.145 119.971 119.800 0.042 0.000 2.297 150 Q HA -0.163 4.176 4.340 -0.001 0.000 0.204 150 Q C 2.010 178.025 176.000 0.025 0.000 0.962 150 Q CA 1.255 57.077 55.803 0.031 0.000 0.879 150 Q CB -0.275 28.478 28.738 0.025 0.000 0.947 150 Q HN 0.390 nan 8.270 nan 0.000 0.462 151 R N 1.235 121.749 120.500 0.024 0.000 2.193 151 R HA -0.054 4.285 4.340 -0.001 0.000 0.229 151 R C 1.906 178.218 176.300 0.020 0.000 1.110 151 R CA 1.434 57.545 56.100 0.019 0.000 0.988 151 R CB -0.077 30.233 30.300 0.016 0.000 0.871 151 R HN 0.591 nan 8.270 nan 0.000 0.458 152 I N -5.180 115.406 120.570 0.025 0.000 4.154 152 I HA 0.479 4.648 4.170 -0.001 0.000 0.334 152 I C 0.723 176.857 176.117 0.027 0.000 1.371 152 I CA 0.256 61.571 61.300 0.025 0.000 1.110 152 I CB 1.317 39.332 38.000 0.026 0.000 1.085 152 I HN 0.069 nan 8.210 nan 0.000 0.398 153 G N 1.637 110.455 108.800 0.029 0.000 2.147 153 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.244 153 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.244 153 G C 0.250 175.172 174.900 0.036 0.000 1.005 153 G CA 0.362 45.480 45.100 0.029 0.000 0.713 153 G HN 0.638 nan 8.290 nan 0.000 0.515 154 S N -0.388 115.340 115.700 0.047 0.000 2.545 154 S HA 0.469 4.938 4.470 -0.001 0.000 0.275 154 S C 1.168 175.804 174.600 0.061 0.000 1.299 154 S CA 0.059 58.294 58.200 0.059 0.000 1.048 154 S CB 0.706 63.954 63.200 0.080 0.000 0.938 154 S HN 0.196 nan 8.310 nan 0.000 0.496 155 D N 3.065 123.500 120.400 0.059 0.000 2.349 155 D HA 0.025 4.664 4.640 -0.001 0.000 0.224 155 D C 0.772 177.113 176.300 0.069 0.000 1.029 155 D CA 0.113 54.146 54.000 0.055 0.000 0.879 155 D CB -0.317 40.508 40.800 0.043 0.000 0.906 155 D HN 0.621 nan 8.370 nan 0.000 0.528 156 I N 1.720 122.354 120.570 0.106 0.000 3.089 156 I HA -0.204 3.965 4.170 -0.001 0.000 0.321 156 I C -0.142 176.028 176.117 0.088 0.000 1.222 156 I CA 0.249 61.644 61.300 0.157 0.000 1.452 156 I CB 0.575 38.753 38.000 0.297 0.000 1.321 156 I HN -0.322 nan 8.210 nan 0.000 0.539 157 V N 8.558 128.493 119.914 0.035 0.000 2.455 157 V HA 0.120 4.239 4.120 -0.001 0.000 0.273 157 V C 0.073 176.027 176.094 -0.233 0.000 1.045 157 V CA -0.384 61.881 62.300 -0.058 0.000 0.976 157 V CB 1.127 32.925 31.823 -0.042 0.000 0.993 157 V HN 0.454 nan 8.190 nan 0.000 0.475 158 V N 7.531 127.285 119.914 -0.266 0.000 2.350 158 V HA 0.460 4.579 4.120 -0.001 0.000 0.276 158 V C -0.019 175.912 176.094 -0.272 0.000 1.028 158 V CA -0.319 61.695 62.300 -0.476 0.000 0.860 158 V CB 1.268 32.927 31.823 -0.273 0.000 0.990 158 V HN 0.639 nan 8.190 nan 0.000 0.453 159 I N 4.100 124.505 120.570 -0.276 0.000 2.377 159 I HA 0.742 4.911 4.170 -0.001 0.000 0.293 159 I C 0.369 176.523 176.117 0.062 0.000 0.987 159 I CA -0.456 60.803 61.300 -0.069 0.000 1.185 159 I CB 1.814 39.829 38.000 0.026 0.000 1.341 159 I HN 0.640 nan 8.210 nan 0.000 0.455 160 A N 6.492 129.383 122.820 0.118 0.000 2.317 160 A HA 0.819 5.138 4.320 -0.001 0.000 0.327 160 A C -0.424 177.306 177.584 0.243 0.000 1.178 160 A CA -0.608 51.564 52.037 0.225 0.000 0.817 160 A CB 1.088 20.270 19.000 0.303 0.000 1.189 160 A HN 0.845 nan 8.150 nan 0.000 0.489 161 R N 0.799 121.407 120.500 0.179 0.000 2.750 161 R HA 0.746 5.085 4.340 -0.001 0.000 0.281 161 R C -1.229 174.967 176.300 -0.174 0.000 0.972 161 R CA -0.107 55.891 56.100 -0.169 0.000 0.912 161 R CB 1.997 31.858 30.300 -0.731 0.000 1.187 161 R HN 0.633 nan 8.270 nan 0.000 0.464 162 T N 1.236 115.635 114.554 -0.259 0.000 2.928 162 T HA 0.253 4.602 4.350 -0.001 0.000 0.296 162 T C -0.680 173.861 174.700 -0.264 0.000 1.000 162 T CA -0.615 61.296 62.100 -0.315 0.000 0.989 162 T CB 1.508 70.197 68.868 -0.299 0.000 1.005 162 T HN 0.753 nan 8.240 nan 0.000 0.442 163 D N 1.691 121.934 120.400 -0.261 0.000 2.339 163 D HA 0.062 4.701 4.640 -0.001 0.000 0.217 163 D C 1.869 178.071 176.300 -0.162 0.000 1.050 163 D CA 0.321 54.196 54.000 -0.209 0.000 0.856 163 D CB 0.410 41.098 40.800 -0.186 0.000 0.922 163 D HN 0.572 nan 8.370 nan 0.000 0.518 164 S N -0.101 115.510 115.700 -0.150 0.000 2.595 164 S HA -0.095 4.374 4.470 -0.001 0.000 0.235 164 S C 1.751 176.302 174.600 -0.082 0.000 0.974 164 S CA 0.053 58.195 58.200 -0.097 0.000 0.942 164 S CB -0.182 63.042 63.200 0.039 0.000 0.766 164 S HN 0.254 nan 8.310 nan 0.000 0.536 165 L N 2.346 123.525 121.223 -0.074 0.000 1.994 165 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 165 L C 2.766 179.612 176.870 -0.040 0.000 1.071 165 L CA 2.304 57.128 54.840 -0.027 0.000 0.745 165 L CB -0.813 41.244 42.059 -0.003 0.000 0.892 165 L HN 0.572 nan 8.230 nan 0.000 0.431 166 Q N -1.919 117.837 119.800 -0.072 0.000 2.443 166 Q HA -0.152 4.187 4.340 -0.001 0.000 0.213 166 Q C 0.885 176.821 176.000 -0.107 0.000 0.982 166 Q CA 1.941 57.700 55.803 -0.073 0.000 0.894 166 Q CB -0.328 28.365 28.738 -0.075 0.000 0.947 166 Q HN 0.553 nan 8.270 nan 0.000 0.480 167 T N -1.574 112.874 114.554 -0.177 0.000 3.028 167 T HA 0.127 4.476 4.350 -0.001 0.000 0.250 167 T C 0.656 175.112 174.700 -0.405 0.000 0.979 167 T CA 0.594 62.502 62.100 -0.319 0.000 1.004 167 T CB -0.032 68.556 68.868 -0.466 0.000 1.120 167 T HN 0.470 nan 8.240 nan 0.000 0.482 168 H N 0.836 119.889 119.070 -0.029 0.000 2.506 168 H HA 0.563 5.118 4.556 -0.001 0.000 0.289 168 H C 1.264 176.588 175.328 -0.006 0.000 1.009 168 H CA 0.488 56.523 56.048 -0.022 0.000 1.303 168 H CB 0.666 30.407 29.762 -0.034 0.000 1.453 168 H HN 0.550 nan 8.280 nan 0.000 0.526 169 G N -0.747 108.104 108.800 0.085 0.000 2.371 169 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.663 169 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.663 169 G C -0.225 174.732 174.900 0.095 0.000 1.311 169 G CA -0.242 44.908 45.100 0.084 0.000 0.985 169 G HN 0.160 nan 8.290 nan 0.000 0.566 170 Y N 0.632 120.948 120.300 0.026 0.000 2.069 170 Y HA -0.199 4.350 4.550 -0.001 0.000 0.278 170 Y C 2.781 178.701 175.900 0.033 0.000 1.175 170 Y CA 3.127 61.244 58.100 0.029 0.000 1.134 170 Y CB 0.091 38.568 38.460 0.028 0.000 0.965 170 Y HN 0.568 nan 8.280 nan 0.000 0.498 171 E N -0.297 119.851 120.200 -0.087 0.000 2.072 171 E HA -0.183 4.166 4.350 -0.001 0.000 0.190 171 E C 2.123 178.630 176.600 -0.155 0.000 0.982 171 E CA 1.203 57.495 56.400 -0.180 0.000 0.803 171 E CB -0.408 29.287 29.700 -0.008 0.000 0.755 171 E HN 0.465 nan 8.360 nan 0.000 0.453 172 E N 1.543 121.701 120.200 -0.069 0.000 2.058 172 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 172 E C 2.041 178.597 176.600 -0.073 0.000 0.997 172 E CA 1.547 57.914 56.400 -0.055 0.000 0.801 172 E CB -0.359 29.338 29.700 -0.005 0.000 0.746 172 E HN 0.022 nan 8.360 nan 0.000 0.450 173 S N -0.274 115.378 115.700 -0.081 0.000 2.378 173 S HA -0.230 4.239 4.470 -0.001 0.000 0.229 173 S C 2.108 176.634 174.600 -0.123 0.000 1.052 173 S CA 1.813 59.952 58.200 -0.102 0.000 1.084 173 S CB -0.694 62.438 63.200 -0.112 0.000 0.950 173 S HN 0.230 nan 8.310 nan 0.000 0.440 174 V N 2.084 121.859 119.914 -0.231 0.000 2.379 174 V HA -0.124 3.995 4.120 -0.001 0.000 0.245 174 V C 2.701 178.744 176.094 -0.086 0.000 1.044 174 V CA 1.419 63.608 62.300 -0.185 0.000 1.036 174 V CB -1.510 30.109 31.823 -0.340 0.000 0.664 174 V HN 0.553 nan 8.190 nan 0.000 0.453 175 A N 0.280 123.045 122.820 -0.091 0.000 1.892 175 A HA -0.309 4.010 4.320 -0.001 0.000 0.218 175 A C 2.397 179.970 177.584 -0.018 0.000 1.188 175 A CA 2.407 54.410 52.037 -0.056 0.000 0.631 175 A CB -0.589 18.377 19.000 -0.057 0.000 0.822 175 A HN 0.496 nan 8.150 nan 0.000 0.447 176 R N -0.908 119.593 120.500 0.001 0.000 2.080 176 R HA -0.100 4.239 4.340 -0.001 0.000 0.236 176 R C 2.122 178.527 176.300 0.176 0.000 1.137 176 R CA 1.727 57.878 56.100 0.084 0.000 0.943 176 R CB -0.544 29.758 30.300 0.003 0.000 0.846 176 R HN 0.541 nan 8.270 nan 0.000 0.431 177 L N -0.119 121.185 121.223 0.136 0.000 2.079 177 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 177 L C 2.600 179.498 176.870 0.048 0.000 1.081 177 L CA 1.519 56.490 54.840 0.219 0.000 0.752 177 L CB -0.278 41.942 42.059 0.269 0.000 0.896 177 L HN 0.137 nan 8.230 nan 0.000 0.433 178 R N -0.661 119.806 120.500 -0.054 0.000 2.115 178 R HA -0.081 4.258 4.340 -0.001 0.000 0.226 178 R C 2.406 178.596 176.300 -0.184 0.000 1.100 178 R CA 1.001 56.982 56.100 -0.197 0.000 0.980 178 R CB -0.339 29.875 30.300 -0.143 0.000 0.875 178 R HN 0.366 nan 8.270 nan 0.000 0.445 179 A N 0.715 123.488 122.820 -0.079 0.000 1.986 179 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 179 A C 2.178 179.707 177.584 -0.091 0.000 1.171 179 A CA 2.022 54.025 52.037 -0.057 0.000 0.640 179 A CB -0.439 18.570 19.000 0.016 0.000 0.811 179 A HN 0.448 nan 8.150 nan 0.000 0.451 180 A N -1.141 121.632 122.820 -0.078 0.000 1.924 180 A HA 0.101 4.420 4.320 -0.001 0.000 0.211 180 A C 2.145 179.650 177.584 -0.132 0.000 1.198 180 A CA 1.000 52.995 52.037 -0.071 0.000 0.657 180 A CB -0.417 18.627 19.000 0.072 0.000 0.852 180 A HN 0.479 nan 8.150 nan 0.000 0.454 181 R N 0.094 120.325 120.500 -0.449 0.000 2.119 181 R HA -0.227 4.112 4.340 -0.001 0.000 0.246 181 R C 1.271 177.352 176.300 -0.365 0.000 1.146 181 R CA 2.173 57.797 56.100 -0.793 0.000 0.962 181 R CB -0.370 28.959 30.300 -1.618 0.000 0.863 181 R HN 0.428 nan 8.270 nan 0.000 0.442 182 D N 0.041 120.271 120.400 -0.282 0.000 2.097 182 D HA -0.116 4.523 4.640 -0.001 0.000 0.195 182 D C 1.608 177.838 176.300 -0.117 0.000 0.989 182 D CA 1.591 55.484 54.000 -0.178 0.000 0.827 182 D CB -0.308 40.407 40.800 -0.142 0.000 0.966 182 D HN 0.394 nan 8.370 nan 0.000 0.456 183 A N -0.469 122.287 122.820 -0.106 0.000 2.225 183 A HA 0.243 4.562 4.320 -0.001 0.000 0.215 183 A C 1.762 179.316 177.584 -0.051 0.000 1.164 183 A CA 1.680 53.670 52.037 -0.078 0.000 0.710 183 A CB -0.300 18.643 19.000 -0.095 0.000 0.780 183 A HN 0.345 nan 8.150 nan 0.000 0.473 184 G N -2.845 105.930 108.800 -0.043 0.000 2.175 184 G HA2 0.202 4.161 3.960 -0.001 0.000 0.182 184 G HA3 0.202 4.161 3.960 -0.001 0.000 0.182 184 G C 0.433 175.376 174.900 0.072 0.000 1.003 184 G CA 0.176 45.278 45.100 0.002 0.000 0.666 184 G HN 1.521 nan 8.290 nan 0.000 0.506 185 A N 0.085 122.978 122.820 0.122 0.000 2.536 185 A HA 0.478 4.797 4.320 -0.001 0.000 0.234 185 A C 1.186 179.011 177.584 0.401 0.000 1.076 185 A CA 1.237 53.420 52.037 0.244 0.000 0.769 185 A CB 0.288 19.526 19.000 0.396 0.000 1.020 185 A HN 0.196 nan 8.150 nan 0.000 0.508 186 D N -0.791 119.742 120.400 0.222 0.000 2.379 186 D HA 0.202 4.841 4.640 -0.001 0.000 0.218 186 D C -0.039 176.166 176.300 -0.159 0.000 1.006 186 D CA 0.952 55.032 54.000 0.133 0.000 0.893 186 D CB 0.474 41.278 40.800 0.006 0.000 1.019 186 D HN 0.218 nan 8.370 nan 0.000 0.503 187 V N 0.005 119.667 119.914 -0.420 0.000 2.925 187 V HA 0.674 4.793 4.120 -0.001 0.000 0.311 187 V C 0.099 175.576 176.094 -1.029 0.000 1.104 187 V CA -1.051 60.800 62.300 -0.747 0.000 0.954 187 V CB 2.265 33.861 31.823 -0.377 0.000 1.022 187 V HN 0.067 nan 8.190 nan 0.000 0.427 188 G N 1.450 109.560 108.800 -1.151 0.000 2.416 188 G HA2 0.699 4.659 3.960 -0.001 0.000 0.329 188 G HA3 0.699 4.659 3.960 -0.001 0.000 0.329 188 G C -1.360 173.458 174.900 -0.137 0.000 1.173 188 G CA -0.402 44.233 45.100 -0.776 0.000 0.929 188 G HN 0.658 nan 8.290 nan 0.000 0.475 189 F N 3.984 123.861 119.950 -0.121 0.000 2.810 189 F HA 0.381 4.907 4.527 -0.001 0.000 0.373 189 F C -0.581 175.196 175.800 -0.038 0.000 1.174 189 F CA -1.028 56.914 58.000 -0.096 0.000 1.141 189 F CB 0.952 39.863 39.000 -0.148 0.000 1.420 189 F HN 0.240 nan 8.300 nan 0.000 0.518 190 L N 5.317 126.729 121.223 0.316 0.000 2.342 190 L HA 0.191 4.531 4.340 -0.001 0.000 0.285 190 L C 0.028 176.979 176.870 0.136 0.000 1.095 190 L CA -0.213 54.725 54.840 0.162 0.000 0.843 190 L CB 0.538 42.704 42.059 0.179 0.000 1.201 190 L HN 0.577 nan 8.230 nan 0.000 0.445 191 E N 4.018 124.167 120.200 -0.084 0.000 2.324 191 E HA 0.349 4.698 4.350 -0.001 0.000 0.271 191 E C 0.631 177.167 176.600 -0.105 0.000 1.028 191 E CA 0.668 56.981 56.400 -0.145 0.000 0.890 191 E CB 0.762 30.248 29.700 -0.356 0.000 1.004 191 E HN 0.717 nan 8.360 nan 0.000 0.431 192 G N 5.271 114.007 108.800 -0.107 0.000 2.203 192 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.231 192 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.231 192 G C 0.062 174.952 174.900 -0.017 0.000 1.058 192 G CA -0.176 44.826 45.100 -0.164 0.000 0.781 192 G HN 0.497 nan 8.290 nan 0.000 0.496 193 I N 1.471 122.069 120.570 0.047 0.000 2.906 193 I HA 0.002 4.171 4.170 -0.001 0.000 0.301 193 I C 1.918 178.079 176.117 0.074 0.000 1.221 193 I CA 1.825 63.177 61.300 0.087 0.000 1.435 193 I CB 0.057 38.123 38.000 0.111 0.000 1.345 193 I HN 0.481 nan 8.210 nan 0.000 0.558 194 T N 1.133 115.727 114.554 0.067 0.000 3.015 194 T HA 0.136 4.485 4.350 -0.001 0.000 0.250 194 T C 0.678 175.406 174.700 0.046 0.000 1.057 194 T CA -0.123 62.010 62.100 0.056 0.000 1.066 194 T CB 0.244 69.138 68.868 0.045 0.000 0.959 194 T HN 0.506 nan 8.240 nan 0.000 0.488 195 S N 0.512 116.234 115.700 0.037 0.000 2.532 195 S HA 0.554 5.023 4.470 -0.001 0.000 0.301 195 S C 0.454 175.078 174.600 0.040 0.000 1.083 195 S CA -1.020 57.195 58.200 0.025 0.000 1.025 195 S CB 2.668 65.864 63.200 -0.007 0.000 1.056 195 S HN 0.225 nan 8.310 nan 0.000 0.494 196 R N 0.796 121.320 120.500 0.040 0.000 2.237 196 R HA -0.101 4.239 4.340 -0.001 0.000 0.219 196 R C 1.655 177.979 176.300 0.040 0.000 1.080 196 R CA 1.460 57.592 56.100 0.053 0.000 0.995 196 R CB -0.053 30.275 30.300 0.047 0.000 0.875 196 R HN 0.830 nan 8.270 nan 0.000 0.462 197 E N -0.170 120.036 120.200 0.009 0.000 2.216 197 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 197 E C 1.799 178.370 176.600 -0.048 0.000 0.988 197 E CA 1.007 57.395 56.400 -0.018 0.000 0.834 197 E CB -0.401 29.279 29.700 -0.035 0.000 0.772 197 E HN 0.283 nan 8.360 nan 0.000 0.479 198 M N 0.294 119.862 119.600 -0.055 0.000 2.319 198 M HA 0.070 4.549 4.480 -0.001 0.000 0.265 198 M C 2.056 178.396 176.300 0.066 0.000 1.068 198 M CA 1.472 56.722 55.300 -0.084 0.000 1.118 198 M CB -0.027 32.539 32.600 -0.057 0.000 1.395 198 M HN 0.302 nan 8.290 nan 0.000 0.435 199 A N 0.576 123.471 122.820 0.125 0.000 1.855 199 A HA -0.182 4.137 4.320 -0.001 0.000 0.215 199 A C 2.068 179.722 177.584 0.117 0.000 1.191 199 A CA 1.778 53.977 52.037 0.270 0.000 0.613 199 A CB -0.616 18.582 19.000 0.329 0.000 0.829 199 A HN 0.510 nan 8.150 nan 0.000 0.442 200 R N -0.953 119.578 120.500 0.053 0.000 2.105 200 R HA -0.151 4.189 4.340 -0.001 0.000 0.239 200 R C 2.455 178.740 176.300 -0.025 0.000 1.135 200 R CA 1.839 57.931 56.100 -0.013 0.000 0.967 200 R CB -0.237 30.062 30.300 -0.003 0.000 0.861 200 R HN 0.746 nan 8.270 nan 0.000 0.442 201 Q N -0.298 119.498 119.800 -0.006 0.000 2.187 201 Q HA -0.081 4.258 4.340 -0.001 0.000 0.199 201 Q C 1.797 177.878 176.000 0.134 0.000 0.957 201 Q CA 1.233 57.048 55.803 0.019 0.000 0.857 201 Q CB 0.418 29.105 28.738 -0.084 0.000 0.929 201 Q HN 0.324 nan 8.270 nan 0.000 0.453 202 V N -1.303 118.717 119.914 0.177 0.000 2.548 202 V HA -0.183 3.936 4.120 -0.001 0.000 0.249 202 V C 2.071 178.202 176.094 0.061 0.000 1.055 202 V CA 1.109 63.530 62.300 0.201 0.000 1.065 202 V CB -0.714 31.248 31.823 0.232 0.000 0.681 202 V HN 0.278 nan 8.190 nan 0.000 0.462 203 I N 0.180 120.703 120.570 -0.079 0.000 2.127 203 I HA -0.303 3.866 4.170 -0.001 0.000 0.241 203 I C 2.917 179.014 176.117 -0.034 0.000 1.075 203 I CA 2.202 63.416 61.300 -0.144 0.000 1.334 203 I CB -0.403 37.417 38.000 -0.300 0.000 1.040 203 I HN 0.319 nan 8.210 nan 0.000 0.405 204 Q N 0.114 119.906 119.800 -0.012 0.000 2.224 204 Q HA -0.211 4.128 4.340 -0.001 0.000 0.203 204 Q C 1.506 177.530 176.000 0.041 0.000 0.970 204 Q CA 1.280 57.091 55.803 0.012 0.000 0.865 204 Q CB 0.123 28.867 28.738 0.009 0.000 0.922 204 Q HN 0.450 nan 8.270 nan 0.000 0.445 205 D N -0.156 120.286 120.400 0.071 0.000 2.162 205 D HA -0.025 4.614 4.640 -0.001 0.000 0.203 205 D C 0.270 176.610 176.300 0.067 0.000 0.967 205 D CA 0.877 54.926 54.000 0.082 0.000 0.840 205 D CB 0.315 41.194 40.800 0.131 0.000 0.972 205 D HN 0.167 nan 8.370 nan 0.000 0.482 206 L N 0.586 121.866 121.223 0.096 0.000 3.047 206 L HA 0.464 4.803 4.340 -0.001 0.000 0.242 206 L C 0.039 176.995 176.870 0.142 0.000 1.315 206 L CA -0.734 54.190 54.840 0.140 0.000 1.042 206 L CB 0.624 42.859 42.059 0.293 0.000 1.420 206 L HN -0.162 nan 8.230 nan 0.000 0.517 207 A N 0.044 122.911 122.820 0.078 0.000 2.511 207 A HA 0.508 4.827 4.320 -0.001 0.000 0.242 207 A C 1.381 179.017 177.584 0.086 0.000 1.069 207 A CA 0.895 52.969 52.037 0.063 0.000 0.763 207 A CB 0.192 19.211 19.000 0.032 0.000 1.001 207 A HN 0.821 nan 8.150 nan 0.000 0.498 208 G N 0.674 109.532 108.800 0.096 0.000 2.279 208 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.223 208 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.223 208 G C 0.001 175.020 174.900 0.200 0.000 1.015 208 G CA 0.268 45.434 45.100 0.110 0.000 0.621 208 G HN 1.162 nan 8.290 nan 0.000 0.506 209 W N 4.477 125.772 121.300 -0.009 0.000 2.342 209 W HA 0.656 5.316 4.660 -0.001 0.000 0.310 209 W C -2.131 174.389 176.519 0.000 0.000 1.128 209 W CA -2.899 54.444 57.345 -0.003 0.000 1.322 209 W CB 0.631 30.092 29.460 0.001 0.000 1.251 209 W HN 0.032 nan 8.180 nan 0.000 0.439 210 P HA -0.012 nan 4.420 nan 0.000 0.261 210 P C -0.528 176.580 177.300 -0.320 0.000 1.183 210 P CA 0.699 63.688 63.100 -0.184 0.000 0.761 210 P CB 0.390 31.981 31.700 -0.182 0.000 0.785 211 L N 3.224 124.363 121.223 -0.139 0.000 2.330 211 L HA 0.587 4.927 4.340 -0.001 0.000 0.271 211 L C 0.202 177.127 176.870 0.092 0.000 1.013 211 L CA -1.117 53.692 54.840 -0.052 0.000 0.816 211 L CB 1.618 43.696 42.059 0.032 0.000 1.287 211 L HN 0.262 nan 8.230 nan 0.000 0.435 212 L N 2.536 123.755 121.223 -0.006 0.000 2.346 212 L HA 0.569 4.909 4.340 -0.001 0.000 0.276 212 L C -1.343 175.260 176.870 -0.444 0.000 1.006 212 L CA -0.722 53.942 54.840 -0.293 0.000 0.817 212 L CB 1.998 43.712 42.059 -0.575 0.000 1.272 212 L HN 0.440 nan 8.230 nan 0.000 0.421 213 L N 4.880 125.656 121.223 -0.745 0.000 2.319 213 L HA 0.467 4.806 4.340 -0.001 0.000 0.281 213 L C -0.662 175.791 176.870 -0.694 0.000 1.005 213 L CA -0.159 54.176 54.840 -0.842 0.000 0.828 213 L CB 1.132 42.435 42.059 -1.260 0.000 1.227 213 L HN 0.639 nan 8.230 nan 0.000 0.415 214 N N 5.086 123.461 118.700 -0.541 0.000 2.448 214 N HA 0.103 4.842 4.740 -0.001 0.000 0.250 214 N C -0.334 175.021 175.510 -0.258 0.000 1.136 214 N CA -0.222 52.562 53.050 -0.444 0.000 0.953 214 N CB 0.413 38.824 38.487 -0.128 0.000 1.251 214 N HN 0.603 nan 8.380 nan 0.000 0.502 215 M N 5.365 124.744 119.600 -0.369 0.000 3.213 215 M HA 0.232 4.711 4.480 -0.001 0.000 0.275 215 M C -1.309 174.992 176.300 0.001 0.000 1.424 215 M CA -0.615 54.588 55.300 -0.162 0.000 1.561 215 M CB -0.521 31.987 32.600 -0.154 0.000 1.109 215 M HN 0.075 nan 8.290 nan 0.000 0.552 216 V N 3.936 123.855 119.914 0.008 0.000 2.498 216 V HA 0.203 4.322 4.120 -0.001 0.000 0.279 216 V C 0.510 176.552 176.094 -0.088 0.000 1.048 216 V CA -0.529 61.776 62.300 0.009 0.000 0.967 216 V CB 0.965 32.717 31.823 -0.118 0.000 0.988 216 V HN 0.606 nan 8.190 nan 0.000 0.473 217 E N 4.140 124.274 120.200 -0.111 0.000 2.373 217 E HA 0.259 4.608 4.350 -0.001 0.000 0.263 217 E C 0.137 176.529 176.600 -0.347 0.000 1.073 217 E CA -0.332 55.842 56.400 -0.377 0.000 0.894 217 E CB 0.244 29.532 29.700 -0.688 0.000 1.008 217 E HN 0.800 nan 8.360 nan 0.000 0.420 218 H N -0.688 118.368 119.070 -0.025 0.000 2.992 218 H HA -0.162 4.393 4.556 -0.001 0.000 0.266 218 H C 0.395 175.692 175.328 -0.052 0.000 1.200 218 H CA 0.795 56.823 56.048 -0.033 0.000 1.135 218 H CB -1.872 27.861 29.762 -0.049 0.000 1.282 218 H HN 0.690 nan 8.280 nan 0.000 0.351 219 G N -0.663 108.128 108.800 -0.014 0.000 2.945 219 G HA2 0.560 4.519 3.960 -0.001 0.000 0.156 219 G HA3 0.560 4.519 3.960 -0.001 0.000 0.156 219 G C 1.041 176.088 174.900 0.245 0.000 1.375 219 G CA 0.083 45.205 45.100 0.035 0.000 1.039 219 G HN 0.332 nan 8.290 nan 0.000 0.586 220 A N -1.160 121.933 122.820 0.455 0.000 2.218 220 A HA 0.398 4.717 4.320 -0.001 0.000 0.209 220 A C 1.012 178.693 177.584 0.161 0.000 1.168 220 A CA 0.771 52.937 52.037 0.216 0.000 0.804 220 A CB -0.190 18.885 19.000 0.124 0.000 0.834 220 A HN 0.370 nan 8.150 nan 0.000 0.482 221 T N 2.613 117.288 114.554 0.202 0.000 2.767 221 T HA 0.491 4.841 4.350 -0.001 0.000 0.284 221 T C -2.722 172.029 174.700 0.085 0.000 0.973 221 T CA -1.031 61.150 62.100 0.136 0.000 0.996 221 T CB 1.507 70.478 68.868 0.171 0.000 0.927 221 T HN 0.064 nan 8.240 nan 0.000 0.456 222 P HA 0.210 nan 4.420 nan 0.000 0.272 222 P C -0.275 177.050 177.300 0.042 0.000 1.230 222 P CA -0.488 62.645 63.100 0.054 0.000 0.788 222 P CB 0.431 32.161 31.700 0.050 0.000 0.949 223 S N 1.223 116.946 115.700 0.038 0.000 2.506 223 S HA 0.148 4.617 4.470 -0.001 0.000 0.291 223 S C 0.163 174.788 174.600 0.041 0.000 1.230 223 S CA 0.142 58.360 58.200 0.030 0.000 1.107 223 S CB -1.193 62.022 63.200 0.026 0.000 0.942 223 S HN 0.183 nan 8.310 nan 0.000 0.502 224 I N 3.964 124.561 120.570 0.046 0.000 2.382 224 I HA 0.212 4.382 4.170 -0.001 0.000 0.286 224 I C 0.590 176.764 176.117 0.096 0.000 1.002 224 I CA -0.561 60.772 61.300 0.054 0.000 1.135 224 I CB 1.721 39.740 38.000 0.033 0.000 1.288 224 I HN 0.513 nan 8.210 nan 0.000 0.448 225 S N 3.981 119.735 115.700 0.091 0.000 2.560 225 S HA 0.107 4.576 4.470 -0.001 0.000 0.276 225 S C 1.248 175.935 174.600 0.146 0.000 1.350 225 S CA -0.045 58.222 58.200 0.112 0.000 1.024 225 S CB 1.043 64.282 63.200 0.064 0.000 0.864 225 S HN 0.756 nan 8.310 nan 0.000 0.536 226 A N 2.205 125.148 122.820 0.206 0.000 1.874 226 A HA 0.277 4.596 4.320 -0.001 0.000 0.214 226 A C 2.406 180.020 177.584 0.051 0.000 1.189 226 A CA 1.246 53.441 52.037 0.263 0.000 0.615 226 A CB -1.589 17.658 19.000 0.412 0.000 0.830 226 A HN 1.308 nan 8.150 nan 0.000 0.443 227 A N -0.292 122.535 122.820 0.011 0.000 1.986 227 A HA -0.245 4.074 4.320 -0.001 0.000 0.220 227 A C 1.987 179.505 177.584 -0.111 0.000 1.171 227 A CA 2.051 54.036 52.037 -0.086 0.000 0.640 227 A CB -0.476 18.505 19.000 -0.031 0.000 0.811 227 A HN 0.711 nan 8.150 nan 0.000 0.451 228 E N -0.622 119.556 120.200 -0.036 0.000 2.086 228 E HA 0.059 4.409 4.350 -0.001 0.000 0.190 228 E C 2.180 178.786 176.600 0.011 0.000 0.975 228 E CA 0.692 57.086 56.400 -0.011 0.000 0.813 228 E CB -0.229 29.488 29.700 0.029 0.000 0.768 228 E HN 0.511 nan 8.360 nan 0.000 0.457 229 A N 1.857 124.709 122.820 0.054 0.000 1.940 229 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 229 A C 2.086 179.753 177.584 0.139 0.000 1.176 229 A CA 1.801 53.951 52.037 0.188 0.000 0.631 229 A CB -0.513 18.610 19.000 0.205 0.000 0.814 229 A HN 0.198 nan 8.150 nan 0.000 0.446 230 K N -0.276 119.871 120.400 -0.422 0.000 1.965 230 K HA -0.241 4.078 4.320 -0.001 0.000 0.214 230 K C 2.074 178.521 176.600 -0.254 0.000 1.046 230 K CA 1.743 57.550 56.287 -0.799 0.000 0.944 230 K CB -0.394 31.239 32.500 -1.444 0.000 0.726 230 K HN 0.550 nan 8.250 nan 0.000 0.441 231 E N 0.354 120.428 120.200 -0.211 0.000 2.149 231 E HA -0.294 4.055 4.350 -0.001 0.000 0.215 231 E C 1.971 178.547 176.600 -0.039 0.000 1.055 231 E CA 2.308 58.651 56.400 -0.095 0.000 0.870 231 E CB -0.174 29.485 29.700 -0.068 0.000 0.764 231 E HN 0.412 nan 8.360 nan 0.000 0.463 232 M N -1.337 118.269 119.600 0.010 0.000 2.435 232 M HA -0.121 4.358 4.480 -0.001 0.000 0.262 232 M C 1.489 177.758 176.300 -0.050 0.000 1.065 232 M CA 1.429 56.746 55.300 0.028 0.000 1.076 232 M CB 0.081 32.770 32.600 0.148 0.000 1.403 232 M HN 0.530 nan 8.290 nan 0.000 0.454 233 G N -0.317 108.465 108.800 -0.029 0.000 2.148 233 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.203 233 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.203 233 G C -0.062 174.795 174.900 -0.072 0.000 0.993 233 G CA -0.670 44.391 45.100 -0.066 0.000 0.661 233 G HN 0.339 nan 8.290 nan 0.000 0.518 234 F N 0.253 120.268 119.950 0.108 0.000 2.406 234 F HA 0.595 5.122 4.527 -0.001 0.000 0.327 234 F C 1.876 177.831 175.800 0.259 0.000 1.153 234 F CA -0.433 57.651 58.000 0.141 0.000 1.218 234 F CB 0.735 39.819 39.000 0.140 0.000 1.215 234 F HN -0.153 nan 8.300 nan 0.000 0.570 235 R N 1.228 121.889 120.500 0.268 0.000 2.250 235 R HA 0.365 4.704 4.340 -0.001 0.000 0.194 235 R C -0.225 175.899 176.300 -0.293 0.000 0.927 235 R CA 0.463 56.606 56.100 0.072 0.000 1.052 235 R CB 0.220 30.516 30.300 -0.007 0.000 1.055 235 R HN 0.486 nan 8.270 nan 0.000 0.537 236 I N 0.749 121.129 120.570 -0.317 0.000 2.647 236 I HA 0.427 4.596 4.170 -0.001 0.000 0.295 236 I C -0.866 174.910 176.117 -0.568 0.000 1.078 236 I CA -0.922 60.053 61.300 -0.541 0.000 1.048 236 I CB 3.012 40.759 38.000 -0.422 0.000 1.239 236 I HN -0.172 nan 8.210 nan 0.000 0.421 237 I N 6.589 126.763 120.570 -0.661 0.000 2.545 237 I HA 0.560 4.730 4.170 -0.001 0.000 0.292 237 I C -1.004 174.611 176.117 -0.838 0.000 1.040 237 I CA -0.630 60.265 61.300 -0.674 0.000 1.068 237 I CB 1.600 39.319 38.000 -0.468 0.000 1.251 237 I HN 0.520 nan 8.210 nan 0.000 0.424 238 I N 3.186 123.161 120.570 -0.991 0.000 2.740 238 I HA 0.565 4.734 4.170 -0.001 0.000 0.303 238 I C -1.763 173.707 176.117 -1.078 0.000 1.044 238 I CA -0.615 60.090 61.300 -0.992 0.000 1.064 238 I CB 2.259 39.623 38.000 -1.060 0.000 1.249 238 I HN 0.468 nan 8.210 nan 0.000 0.433 239 F N 3.447 123.244 119.950 -0.255 0.000 2.686 239 F HA 0.444 4.970 4.527 -0.001 0.000 0.365 239 F C -2.057 173.663 175.800 -0.134 0.000 1.196 239 F CA -1.615 56.286 58.000 -0.164 0.000 1.198 239 F CB 0.921 39.858 39.000 -0.105 0.000 1.454 239 F HN 0.283 nan 8.300 nan 0.000 0.539 240 P HA -0.237 nan 4.420 nan 0.000 0.219 240 P C 0.707 177.790 177.300 -0.362 0.000 1.158 240 P CA 1.931 64.873 63.100 -0.264 0.000 0.895 240 P CB -0.025 31.269 31.700 -0.677 0.000 0.792 241 F N -2.596 117.443 119.950 0.148 0.000 2.730 241 F HA 0.404 4.931 4.527 -0.001 0.000 0.295 241 F C 1.908 177.760 175.800 0.086 0.000 1.143 241 F CA -0.332 57.728 58.000 0.099 0.000 1.367 241 F CB -0.623 38.408 39.000 0.052 0.000 0.970 241 F HN -0.130 nan 8.300 nan 0.000 0.514 242 A N 0.549 123.489 122.820 0.199 0.000 1.940 242 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 242 A C 2.283 179.938 177.584 0.117 0.000 1.176 242 A CA 2.197 54.294 52.037 0.100 0.000 0.631 242 A CB -0.519 18.506 19.000 0.041 0.000 0.814 242 A HN 0.412 nan 8.150 nan 0.000 0.446 243 A N -1.861 121.067 122.820 0.180 0.000 2.127 243 A HA 0.445 4.764 4.320 -0.001 0.000 0.204 243 A C 1.955 179.719 177.584 0.300 0.000 1.243 243 A CA 0.570 52.735 52.037 0.213 0.000 0.887 243 A CB -0.295 18.827 19.000 0.203 0.000 0.933 243 A HN 0.402 nan 8.150 nan 0.000 0.479 244 L N -0.096 121.317 121.223 0.317 0.000 2.023 244 L HA 0.028 4.367 4.340 -0.001 0.000 0.205 244 L C 2.536 179.491 176.870 0.141 0.000 1.073 244 L CA 1.495 56.450 54.840 0.191 0.000 0.745 244 L CB -0.601 41.571 42.059 0.188 0.000 0.900 244 L HN 0.407 nan 8.230 nan 0.000 0.435 245 G N 0.182 109.085 108.800 0.173 0.000 2.721 245 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.218 245 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.218 245 G C -0.716 174.222 174.900 0.064 0.000 1.265 245 G CA 1.232 46.381 45.100 0.081 0.000 0.796 245 G HN 0.335 nan 8.290 nan 0.000 0.620 246 P HA -0.117 nan 4.420 nan 0.000 0.214 246 P C 2.313 179.654 177.300 0.068 0.000 1.163 246 P CA 2.346 65.485 63.100 0.065 0.000 0.889 246 P CB -0.302 31.440 31.700 0.070 0.000 0.790 247 A N -0.679 122.202 122.820 0.102 0.000 1.903 247 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 247 A C 2.383 180.010 177.584 0.072 0.000 1.191 247 A CA 2.380 54.484 52.037 0.111 0.000 0.638 247 A CB -1.852 17.271 19.000 0.207 0.000 0.823 247 A HN 0.046 nan 8.150 nan 0.000 0.451 248 V N -0.310 119.633 119.914 0.049 0.000 2.255 248 V HA -0.301 3.819 4.120 -0.001 0.000 0.247 248 V C 3.076 179.178 176.094 0.014 0.000 1.051 248 V CA 2.265 64.574 62.300 0.016 0.000 1.018 248 V CB -1.350 30.465 31.823 -0.014 0.000 0.641 248 V HN 0.676 nan 8.190 nan 0.000 0.445 249 A N -0.181 122.649 122.820 0.016 0.000 1.858 249 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 249 A C 2.415 180.008 177.584 0.014 0.000 1.190 249 A CA 2.326 54.369 52.037 0.010 0.000 0.617 249 A CB -0.932 18.074 19.000 0.011 0.000 0.827 249 A HN 0.597 nan 8.150 nan 0.000 0.443 250 A N -0.660 122.174 122.820 0.022 0.000 1.898 250 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 250 A C 2.277 179.873 177.584 0.019 0.000 1.181 250 A CA 1.781 53.830 52.037 0.020 0.000 0.620 250 A CB -0.556 18.458 19.000 0.024 0.000 0.819 250 A HN 0.543 nan 8.150 nan 0.000 0.442 251 M N -1.077 118.539 119.600 0.025 0.000 2.117 251 M HA -0.154 4.325 4.480 -0.001 0.000 0.262 251 M C 2.390 178.699 176.300 0.015 0.000 1.065 251 M CA 1.909 57.223 55.300 0.023 0.000 1.114 251 M CB -0.438 32.182 32.600 0.033 0.000 1.361 251 M HN 0.541 nan 8.290 nan 0.000 0.408 252 R N 0.876 121.382 120.500 0.011 0.000 2.103 252 R HA -0.219 4.120 4.340 -0.001 0.000 0.242 252 R C 1.845 178.147 176.300 0.004 0.000 1.142 252 R CA 2.075 58.178 56.100 0.005 0.000 0.960 252 R CB -0.236 30.064 30.300 -0.000 0.000 0.858 252 R HN 0.475 nan 8.270 nan 0.000 0.439 253 E N -0.814 119.389 120.200 0.005 0.000 2.318 253 E HA -0.009 4.341 4.350 -0.001 0.000 0.193 253 E C 1.619 178.222 176.600 0.004 0.000 0.998 253 E CA 0.544 56.946 56.400 0.003 0.000 0.859 253 E CB 0.139 29.841 29.700 0.003 0.000 0.812 253 E HN 0.491 nan 8.360 nan 0.000 0.492 254 A N 0.985 123.809 122.820 0.006 0.000 1.968 254 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 254 A C 2.094 179.681 177.584 0.005 0.000 1.169 254 A CA 0.820 52.861 52.037 0.005 0.000 0.638 254 A CB -0.213 18.791 19.000 0.007 0.000 0.812 254 A HN 0.232 nan 8.150 nan 0.000 0.446 255 M N -0.878 118.726 119.600 0.007 0.000 2.319 255 M HA -0.064 4.416 4.480 -0.001 0.000 0.265 255 M C 1.816 178.119 176.300 0.004 0.000 1.068 255 M CA 1.224 56.527 55.300 0.006 0.000 1.118 255 M CB -0.878 31.727 32.600 0.008 0.000 1.395 255 M HN 0.362 nan 8.290 nan 0.000 0.435 256 E N 0.752 120.954 120.200 0.003 0.000 2.072 256 E HA -0.109 4.240 4.350 -0.001 0.000 0.190 256 E C 1.936 178.537 176.600 0.001 0.000 0.982 256 E CA 1.126 57.526 56.400 0.001 0.000 0.803 256 E CB -0.126 29.574 29.700 0.000 0.000 0.755 256 E HN 0.342 nan 8.360 nan 0.000 0.453 257 K N -0.096 120.304 120.400 0.001 0.000 2.057 257 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 257 K C 1.987 178.588 176.600 0.001 0.000 1.049 257 K CA 1.096 57.383 56.287 0.001 0.000 0.931 257 K CB -0.174 32.327 32.500 0.001 0.000 0.714 257 K HN 0.119 nan 8.250 nan 0.000 0.440 258 L N 1.530 122.755 121.223 0.002 0.000 2.156 258 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 258 L C 2.096 178.967 176.870 0.003 0.000 1.095 258 L CA 1.621 56.463 54.840 0.003 0.000 0.770 258 L CB -0.365 41.696 42.059 0.004 0.000 0.914 258 L HN 0.038 nan 8.230 nan 0.000 0.439 259 K N 0.175 120.577 120.400 0.003 0.000 2.009 259 K HA -0.165 4.154 4.320 -0.001 0.000 0.210 259 K C 2.189 178.790 176.600 0.002 0.000 1.049 259 K CA 1.882 58.171 56.287 0.002 0.000 0.929 259 K CB -0.091 32.410 32.500 0.002 0.000 0.714 259 K HN 0.447 nan 8.250 nan 0.000 0.440 260 R N 0.222 120.723 120.500 0.001 0.000 2.052 260 R HA -0.021 4.318 4.340 -0.001 0.000 0.224 260 R C 1.716 178.017 176.300 0.001 0.000 1.149 260 R CA 1.305 57.406 56.100 0.001 0.000 0.962 260 R CB -0.400 29.900 30.300 0.000 0.000 0.856 260 R HN 0.074 nan 8.270 nan 0.000 0.433 261 D N 0.100 120.501 120.400 0.001 0.000 2.371 261 D HA 0.042 4.681 4.640 -0.001 0.000 0.221 261 D C 1.111 177.411 176.300 0.001 0.000 0.986 261 D CA 1.052 55.052 54.000 0.000 0.000 0.899 261 D CB -0.079 40.721 40.800 -0.000 0.000 0.902 261 D HN 0.526 nan 8.370 nan 0.000 0.530 262 G N 0.964 109.765 108.800 0.001 0.000 2.212 262 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.267 262 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.267 262 G C 0.312 175.213 174.900 0.002 0.000 1.002 262 G CA 0.690 45.791 45.100 0.002 0.000 0.729 262 G HN 0.472 nan 8.290 nan 0.000 0.517 263 I N -1.397 119.173 120.570 0.001 0.000 2.731 263 I HA 0.359 4.528 4.170 -0.001 0.000 0.289 263 I C -2.090 174.027 176.117 -0.000 0.000 1.399 263 I CA -2.069 59.231 61.300 0.001 0.000 1.048 263 I CB 1.664 39.664 38.000 -0.000 0.000 1.345 263 I HN -0.066 nan 8.210 nan 0.000 0.425 264 P HA 0.127 nan 4.420 nan 0.000 0.210 264 P C 0.404 177.702 177.300 -0.003 0.000 1.192 264 P CA 1.891 64.990 63.100 -0.001 0.000 0.913 264 P CB 0.178 31.877 31.700 -0.003 0.000 0.774 265 G N -0.926 107.870 108.800 -0.005 0.000 2.325 265 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.248 265 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.248 265 G C -0.237 174.658 174.900 -0.008 0.000 1.108 265 G CA -0.427 44.669 45.100 -0.006 0.000 0.881 265 G HN 0.199 nan 8.290 nan 0.000 0.494 266 L N 0.013 121.229 121.223 -0.012 0.000 2.461 266 L HA 0.313 4.652 4.340 -0.001 0.000 0.272 266 L C 1.073 177.933 176.870 -0.016 0.000 1.197 266 L CA -0.320 54.511 54.840 -0.015 0.000 0.836 266 L CB 0.329 42.375 42.059 -0.022 0.000 1.105 266 L HN 0.417 nan 8.230 nan 0.000 0.477 267 D N 2.381 122.772 120.400 -0.015 0.000 2.586 267 D HA -0.091 4.548 4.640 -0.001 0.000 0.234 267 D C 1.118 177.406 176.300 -0.020 0.000 1.132 267 D CA 0.206 54.196 54.000 -0.016 0.000 0.860 267 D CB 0.801 41.593 40.800 -0.014 0.000 1.159 267 D HN 0.424 nan 8.370 nan 0.000 0.490 268 K N 3.167 123.556 120.400 -0.018 0.000 2.227 268 K HA -0.296 4.023 4.320 -0.001 0.000 0.208 268 K C 1.497 178.083 176.600 -0.024 0.000 1.045 268 K CA 1.570 57.846 56.287 -0.019 0.000 0.931 268 K CB -0.118 32.374 32.500 -0.014 0.000 0.721 268 K HN 0.705 nan 8.250 nan 0.000 0.469 269 E N 0.575 120.761 120.200 -0.024 0.000 2.409 269 E HA -0.090 4.259 4.350 -0.001 0.000 0.198 269 E C 0.504 177.081 176.600 -0.038 0.000 1.024 269 E CA 0.256 56.640 56.400 -0.026 0.000 0.861 269 E CB 0.100 29.787 29.700 -0.021 0.000 0.788 269 E HN 0.279 nan 8.360 nan 0.000 0.521 270 M N 2.566 122.139 119.600 -0.045 0.000 3.590 270 M HA 0.063 4.542 4.480 -0.001 0.000 0.214 270 M C -0.175 176.074 176.300 -0.085 0.000 1.306 270 M CA -0.207 55.054 55.300 -0.066 0.000 1.479 270 M CB 0.391 32.955 32.600 -0.061 0.000 1.083 270 M HN -0.056 nan 8.290 nan 0.000 0.617 271 T N -1.971 112.533 114.554 -0.083 0.000 2.900 271 T HA 0.175 4.525 4.350 -0.001 0.000 0.307 271 T C -1.949 172.643 174.700 -0.181 0.000 1.065 271 T CA -1.364 60.679 62.100 -0.095 0.000 1.105 271 T CB 0.540 69.373 68.868 -0.058 0.000 0.979 271 T HN 0.181 nan 8.240 nan 0.000 0.544 272 P HA -0.122 nan 4.420 nan 0.000 0.215 272 P C 1.695 178.632 177.300 -0.605 0.000 1.153 272 P CA 1.042 63.806 63.100 -0.561 0.000 0.853 272 P CB -0.020 31.439 31.700 -0.401 0.000 0.788 273 Q N -1.156 118.538 119.800 -0.177 0.000 2.142 273 Q HA -0.245 4.094 4.340 -0.001 0.000 0.213 273 Q C 2.216 178.188 176.000 -0.046 0.000 1.004 273 Q CA 2.001 57.799 55.803 -0.008 0.000 0.883 273 Q CB -1.066 27.685 28.738 0.023 0.000 0.939 273 Q HN 0.230 nan 8.270 nan 0.000 0.413 274 M N -0.227 119.316 119.600 -0.095 0.000 2.067 274 M HA -0.156 4.324 4.480 -0.001 0.000 0.260 274 M C 1.566 177.802 176.300 -0.106 0.000 1.069 274 M CA 1.607 56.860 55.300 -0.078 0.000 1.117 274 M CB -0.386 32.171 32.600 -0.072 0.000 1.334 274 M HN 0.268 nan 8.290 nan 0.000 0.407 275 L N 0.126 121.219 121.223 -0.217 0.000 2.042 275 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 275 L C 2.463 179.263 176.870 -0.117 0.000 1.076 275 L CA 1.910 56.614 54.840 -0.228 0.000 0.749 275 L CB -2.057 39.783 42.059 -0.365 0.000 0.893 275 L HN 0.329 nan 8.230 nan 0.000 0.432 276 F N -0.138 119.800 119.950 -0.019 0.000 2.128 276 F HA -0.103 4.423 4.527 -0.001 0.000 0.295 276 F C 2.722 178.499 175.800 -0.039 0.000 1.100 276 F CA 0.334 58.317 58.000 -0.028 0.000 1.260 276 F CB -0.314 38.668 39.000 -0.029 0.000 1.009 276 F HN -0.023 nan 8.300 nan 0.000 0.476 277 R N 0.366 120.946 120.500 0.134 0.000 2.139 277 R HA -0.154 4.185 4.340 -0.001 0.000 0.243 277 R C 2.067 178.386 176.300 0.032 0.000 1.145 277 R CA 1.280 57.411 56.100 0.052 0.000 0.976 277 R CB -0.763 29.550 30.300 0.022 0.000 0.866 277 R HN 0.193 nan 8.270 nan 0.000 0.449 278 V N 0.250 120.179 119.914 0.026 0.000 2.392 278 V HA -0.274 3.845 4.120 -0.001 0.000 0.249 278 V C 1.574 177.682 176.094 0.023 0.000 1.059 278 V CA 1.393 63.701 62.300 0.013 0.000 1.051 278 V CB -0.295 31.526 31.823 -0.003 0.000 0.658 278 V HN 0.447 nan 8.190 nan 0.000 0.455 279 C N 1.128 120.460 119.300 0.053 0.000 2.294 279 C HA 0.605 5.064 4.460 -0.001 0.000 0.348 279 C C 1.659 176.661 174.990 0.020 0.000 1.355 279 C CA -0.304 58.738 59.018 0.040 0.000 1.774 279 C CB -1.365 26.417 27.740 0.069 0.000 2.259 279 C HN 0.817 nan 8.230 nan 0.000 0.570 280 G N 1.510 110.315 108.800 0.008 0.000 2.198 280 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.260 280 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.260 280 G C 0.736 175.610 174.900 -0.042 0.000 1.025 280 G CA 0.534 45.623 45.100 -0.018 0.000 0.769 280 G HN 0.571 nan 8.290 nan 0.000 0.507 281 L N 0.282 121.488 121.223 -0.029 0.000 1.997 281 L HA -0.098 4.241 4.340 -0.001 0.000 0.216 281 L C 2.309 179.099 176.870 -0.134 0.000 1.074 281 L CA 3.158 57.948 54.840 -0.083 0.000 0.763 281 L CB -0.355 41.700 42.059 -0.007 0.000 0.890 281 L HN 0.305 nan 8.230 nan 0.000 0.434 282 D N -0.787 119.562 120.400 -0.084 0.000 2.117 282 D HA -0.207 4.432 4.640 -0.001 0.000 0.197 282 D C 2.093 178.337 176.300 -0.094 0.000 0.987 282 D CA 1.413 55.360 54.000 -0.088 0.000 0.829 282 D CB -0.082 40.689 40.800 -0.048 0.000 0.961 282 D HN 0.480 nan 8.370 nan 0.000 0.460 283 E N 0.922 121.077 120.200 -0.075 0.000 2.072 283 E HA -0.064 4.285 4.350 -0.001 0.000 0.190 283 E C 1.978 178.530 176.600 -0.080 0.000 0.982 283 E CA 0.890 57.253 56.400 -0.061 0.000 0.803 283 E CB -0.259 29.416 29.700 -0.042 0.000 0.755 283 E HN -0.025 nan 8.360 nan 0.000 0.453 284 S N 0.138 115.772 115.700 -0.110 0.000 2.370 284 S HA -0.157 4.312 4.470 -0.001 0.000 0.226 284 S C 1.973 176.476 174.600 -0.162 0.000 1.033 284 S CA 1.629 59.754 58.200 -0.125 0.000 1.011 284 S CB -0.272 62.836 63.200 -0.153 0.000 0.852 284 S HN 0.338 nan 8.310 nan 0.000 0.457 285 M N 0.660 120.096 119.600 -0.273 0.000 2.254 285 M HA -0.036 4.444 4.480 -0.001 0.000 0.265 285 M C 2.024 178.272 176.300 -0.087 0.000 1.066 285 M CA 1.122 56.221 55.300 -0.335 0.000 1.123 285 M CB -0.312 31.973 32.600 -0.525 0.000 1.388 285 M HN 0.171 nan 8.290 nan 0.000 0.425 286 K N 0.089 120.449 120.400 -0.068 0.000 2.025 286 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 286 K C 1.895 178.496 176.600 0.002 0.000 1.049 286 K CA 1.124 57.399 56.287 -0.020 0.000 0.933 286 K CB -0.397 32.088 32.500 -0.024 0.000 0.714 286 K HN 0.078 nan 8.250 nan 0.000 0.438 287 V N 2.376 122.286 119.914 -0.007 0.000 2.250 287 V HA -0.363 3.757 4.120 -0.001 0.000 0.253 287 V C 2.182 178.296 176.094 0.033 0.000 1.065 287 V CA 2.230 64.534 62.300 0.008 0.000 1.039 287 V CB -0.419 31.404 31.823 -0.001 0.000 0.647 287 V HN 0.470 nan 8.190 nan 0.000 0.446 288 D N -0.708 119.731 120.400 0.064 0.000 2.149 288 D HA -0.100 4.540 4.640 -0.001 0.000 0.201 288 D C 2.119 178.476 176.300 0.094 0.000 0.972 288 D CA 1.412 55.478 54.000 0.110 0.000 0.835 288 D CB 0.265 41.211 40.800 0.243 0.000 0.966 288 D HN 0.447 nan 8.370 nan 0.000 0.476 289 A N 0.488 123.362 122.820 0.090 0.000 1.898 289 A HA -0.127 4.192 4.320 -0.001 0.000 0.214 289 A C 2.169 179.777 177.584 0.040 0.000 1.183 289 A CA 0.947 53.027 52.037 0.071 0.000 0.622 289 A CB -0.449 18.591 19.000 0.067 0.000 0.824 289 A HN 0.204 nan 8.150 nan 0.000 0.444 290 Q N -0.470 119.347 119.800 0.029 0.000 2.119 290 Q HA -0.042 4.297 4.340 -0.001 0.000 0.201 290 Q C 2.317 178.327 176.000 0.018 0.000 0.972 290 Q CA 1.308 57.122 55.803 0.018 0.000 0.847 290 Q CB -0.392 28.353 28.738 0.012 0.000 0.903 290 Q HN 0.677 nan 8.270 nan 0.000 0.433 291 A N -0.193 122.640 122.820 0.022 0.000 1.940 291 A HA -0.050 4.270 4.320 -0.001 0.000 0.219 291 A C 1.769 179.362 177.584 0.016 0.000 1.176 291 A CA 1.748 53.796 52.037 0.018 0.000 0.631 291 A CB -0.531 18.482 19.000 0.020 0.000 0.814 291 A HN 0.535 nan 8.150 nan 0.000 0.446 292 G N -3.164 105.648 108.800 0.020 0.000 2.296 292 G HA2 0.118 4.077 3.960 -0.001 0.000 0.188 292 G HA3 0.118 4.077 3.960 -0.001 0.000 0.188 292 G C 0.780 175.689 174.900 0.016 0.000 1.000 292 G CA 0.071 45.180 45.100 0.015 0.000 0.672 292 G HN 1.460 nan 8.290 nan 0.000 0.483 293 G N 0.358 109.172 108.800 0.022 0.000 2.287 293 G HA2 0.501 4.460 3.960 -0.001 0.000 0.235 293 G HA3 0.501 4.460 3.960 -0.001 0.000 0.235 293 G C 0.956 175.869 174.900 0.022 0.000 1.258 293 G CA 0.704 45.815 45.100 0.019 0.000 0.884 293 G HN 1.487 nan 8.290 nan 0.000 0.518 294 A N 1.960 124.773 122.820 -0.012 0.000 2.431 294 A HA 0.599 4.919 4.320 -0.001 0.000 0.239 294 A C 2.184 179.726 177.584 -0.069 0.000 1.230 294 A CA 1.108 53.135 52.037 -0.016 0.000 0.928 294 A CB 0.144 19.132 19.000 -0.020 0.000 1.006 294 A HN 1.304 nan 8.150 nan 0.000 0.520 295 A N -0.403 122.326 122.820 -0.152 0.000 2.076 295 A HA 0.163 4.482 4.320 -0.001 0.000 0.220 295 A C 0.307 177.478 177.584 -0.689 0.000 1.160 295 A CA 0.814 52.605 52.037 -0.411 0.000 0.653 295 A CB -0.520 18.174 19.000 -0.511 0.000 0.801 295 A HN 0.448 nan 8.150 nan 0.000 0.455 296 F N -0.859 119.085 119.950 -0.011 0.000 2.532 296 F HA 0.380 4.906 4.527 -0.001 0.000 0.365 296 F C 0.227 176.025 175.800 -0.004 0.000 1.112 296 F CA -0.797 57.199 58.000 -0.008 0.000 1.082 296 F CB 1.333 40.328 39.000 -0.009 0.000 1.319 296 F HN -0.024 nan 8.300 nan 0.000 0.457 297 D N 1.427 121.894 120.400 0.113 0.000 2.563 297 D HA 0.272 4.911 4.640 -0.001 0.000 0.237 297 D C 1.230 177.565 176.300 0.059 0.000 1.282 297 D CA 0.348 54.389 54.000 0.068 0.000 0.816 297 D CB 0.972 41.787 40.800 0.025 0.000 1.066 297 D HN 0.687 nan 8.370 nan 0.000 0.501 298 G N -1.036 107.813 108.800 0.081 0.000 3.934 298 G HA2 0.428 4.387 3.960 -0.001 0.000 0.212 298 G HA3 0.428 4.387 3.960 -0.001 0.000 0.212 298 G C 0.858 175.803 174.900 0.076 0.000 1.126 298 G CA 0.415 45.552 45.100 0.061 0.000 0.877 298 G HN 0.504 nan 8.290 nan 0.000 0.556 299 G N -0.637 108.230 108.800 0.112 0.000 2.498 299 G HA2 0.283 4.242 3.960 -0.001 0.000 0.245 299 G HA3 0.283 4.242 3.960 -0.001 0.000 0.245 299 G C 0.540 175.526 174.900 0.144 0.000 1.204 299 G CA 0.953 46.116 45.100 0.106 0.000 0.933 299 G HN 1.545 nan 8.290 nan 0.000 0.574 300 V N 0.136 120.114 119.914 0.107 0.000 3.187 300 V HA 0.564 4.683 4.120 -0.001 0.000 0.402 300 V C -0.088 176.066 176.094 0.099 0.000 1.457 300 V CA 0.977 63.353 62.300 0.127 0.000 1.409 300 V CB 0.134 32.032 31.823 0.124 0.000 1.218 300 V HN 1.045 nan 8.190 nan 0.000 0.595 301 D N 0.000 120.445 120.400 0.075 0.000 6.856 301 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 301 D CA 0.000 54.034 54.000 0.057 0.000 0.868 301 D CB 0.000 40.825 40.800 0.041 0.000 0.688 301 D HN 0.000 nan 8.370 nan 0.000 0.683