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 1y6v_1_B DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQDATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAQ ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDKQD HAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 P HA 0.222 nan 4.420 nan 0.000 0.254 2 P C 0.601 177.923 177.300 0.037 0.000 1.186 2 P CA 0.161 63.278 63.100 0.028 0.000 0.868 2 P CB 0.565 32.294 31.700 0.049 0.000 0.856 3 E N 3.900 124.109 120.200 0.015 0.000 2.086 3 E HA -0.180 4.170 4.350 -0.000 0.000 0.200 3 E C 0.455 177.067 176.600 0.021 0.000 1.012 3 E CA 1.444 57.848 56.400 0.006 0.000 0.812 3 E CB -0.153 29.537 29.700 -0.017 0.000 0.743 3 E HN 0.460 nan 8.360 nan 0.000 0.453 4 M N 2.832 122.450 119.600 0.029 0.000 2.143 4 M HA 0.214 4.694 4.480 -0.000 0.000 0.348 4 M C -2.093 174.353 176.300 0.244 0.000 1.375 4 M CA -1.513 53.817 55.300 0.050 0.000 1.124 4 M CB 0.747 33.248 32.600 -0.165 0.000 1.669 4 M HN -0.048 nan 8.290 nan 0.000 0.469 5 P HA 0.310 nan 4.420 nan 0.000 0.278 5 P C -0.733 176.690 177.300 0.205 0.000 1.238 5 P CA -0.402 62.800 63.100 0.170 0.000 0.794 5 P CB 1.315 33.067 31.700 0.087 0.000 0.955 6 V N 4.136 124.066 119.914 0.026 0.000 2.472 6 V HA 0.191 4.311 4.120 -0.000 0.000 0.290 6 V C 0.820 176.925 176.094 0.019 0.000 1.037 6 V CA -0.928 61.311 62.300 -0.101 0.000 0.908 6 V CB 1.249 32.910 31.823 -0.269 0.000 0.985 6 V HN 0.406 nan 8.190 nan 0.000 0.454 7 L N 5.370 126.640 121.223 0.079 0.000 2.615 7 L HA 0.071 4.411 4.340 -0.000 0.000 0.271 7 L C 1.780 178.745 176.870 0.157 0.000 1.183 7 L CA -0.090 54.823 54.840 0.122 0.000 0.933 7 L CB 0.417 42.601 42.059 0.209 0.000 1.199 7 L HN 0.847 nan 8.230 nan 0.000 0.487 8 E N 3.030 123.246 120.200 0.028 0.000 2.033 8 E HA -0.120 4.230 4.350 -0.000 0.000 0.189 8 E C 0.300 176.821 176.600 -0.133 0.000 0.979 8 E CA 0.803 57.204 56.400 0.001 0.000 0.802 8 E CB -0.062 29.617 29.700 -0.034 0.000 0.763 8 E HN 0.576 nan 8.360 nan 0.000 0.449 9 N N -0.177 118.285 118.700 -0.397 0.000 2.599 9 N HA 0.177 4.917 4.740 -0.000 0.000 0.283 9 N C -1.192 173.813 175.510 -0.841 0.000 1.160 9 N CA -0.271 52.328 53.050 -0.753 0.000 0.869 9 N CB 1.131 39.415 38.487 -0.338 0.000 1.448 9 N HN -0.016 nan 8.380 nan 0.000 0.535 10 R N 1.598 121.198 120.500 -1.500 0.000 2.767 10 R HA 0.429 4.769 4.340 -0.000 0.000 0.377 10 R C -0.096 175.994 176.300 -0.350 0.000 1.151 10 R CA -0.428 55.301 56.100 -0.619 0.000 1.046 10 R CB 0.762 30.917 30.300 -0.242 0.000 1.404 10 R HN 0.487 nan 8.270 nan 0.000 0.580 11 A N 0.847 123.446 122.820 -0.369 0.000 2.287 11 A HA 0.633 4.953 4.320 -0.000 0.000 0.273 11 A C 0.365 177.895 177.584 -0.090 0.000 1.091 11 A CA -0.392 51.586 52.037 -0.099 0.000 0.817 11 A CB 0.431 19.398 19.000 -0.056 0.000 1.069 11 A HN 0.397 nan 8.150 nan 0.000 0.492 12 A N 0.327 123.121 122.820 -0.045 0.000 2.565 12 A HA 0.263 4.583 4.320 -0.000 0.000 0.237 12 A C 0.884 178.438 177.584 -0.050 0.000 1.053 12 A CA -0.002 52.011 52.037 -0.040 0.000 0.755 12 A CB 0.070 19.054 19.000 -0.027 0.000 0.980 12 A HN 0.771 nan 8.150 nan 0.000 0.506 13 Q N 1.260 121.031 119.800 -0.049 0.000 2.432 13 Q HA 0.133 4.473 4.340 -0.000 0.000 0.205 13 Q C 1.018 176.995 176.000 -0.038 0.000 0.945 13 Q CA 1.105 56.877 55.803 -0.050 0.000 0.924 13 Q CB 0.395 29.102 28.738 -0.051 0.000 1.016 13 Q HN 0.976 nan 8.270 nan 0.000 0.503 14 G N 0.003 108.784 108.800 -0.032 0.000 2.899 14 G HA2 0.013 3.973 3.960 -0.000 0.000 0.137 14 G HA3 0.013 3.973 3.960 -0.000 0.000 0.137 14 G C -1.539 173.348 174.900 -0.023 0.000 1.198 14 G CA -0.467 44.617 45.100 -0.026 0.000 1.126 14 G HN 0.063 nan 8.290 nan 0.000 0.589 15 D N 1.624 122.012 120.400 -0.020 0.000 2.352 15 D HA 0.169 4.808 4.640 -0.000 0.000 0.245 15 D C 1.985 178.275 176.300 -0.017 0.000 1.224 15 D CA -0.508 53.481 54.000 -0.018 0.000 0.879 15 D CB 0.496 41.287 40.800 -0.016 0.000 1.057 15 D HN 0.463 nan 8.370 nan 0.000 0.491 16 I N 1.454 122.013 120.570 -0.017 0.000 2.850 16 I HA -0.134 4.036 4.170 -0.000 0.000 0.266 16 I C 1.369 177.478 176.117 -0.013 0.000 1.257 16 I CA 1.136 62.426 61.300 -0.016 0.000 1.465 16 I CB -0.565 37.425 38.000 -0.016 0.000 1.091 16 I HN 0.305 nan 8.210 nan 0.000 0.467 17 T N -1.317 113.229 114.554 -0.013 0.000 3.129 17 T HA 0.512 4.862 4.350 -0.000 0.000 0.251 17 T C 0.738 175.432 174.700 -0.011 0.000 1.117 17 T CA 0.128 62.222 62.100 -0.011 0.000 1.034 17 T CB -0.189 68.672 68.868 -0.011 0.000 0.968 17 T HN 0.429 nan 8.240 nan 0.000 0.526 18 A N 1.916 124.729 122.820 -0.011 0.000 2.311 18 A HA 0.750 5.069 4.320 -0.000 0.000 0.334 18 A C -2.742 174.836 177.584 -0.011 0.000 1.139 18 A CA -2.264 49.767 52.037 -0.011 0.000 0.830 18 A CB 0.460 19.453 19.000 -0.012 0.000 1.234 18 A HN 0.195 nan 8.150 nan 0.000 0.483 19 P HA 0.241 nan 4.420 nan 0.000 0.261 19 P C 1.025 178.318 177.300 -0.011 0.000 1.183 19 P CA 2.036 65.131 63.100 -0.009 0.000 0.761 19 P CB 0.521 32.216 31.700 -0.008 0.000 0.785 20 G N 3.034 111.827 108.800 -0.011 0.000 2.189 20 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.267 20 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.267 20 G C 1.270 176.160 174.900 -0.016 0.000 0.975 20 G CA 0.392 45.484 45.100 -0.013 0.000 0.644 20 G HN 0.751 nan 8.290 nan 0.000 0.537 21 G N 0.089 108.880 108.800 -0.016 0.000 2.509 21 G HA2 0.325 4.285 3.960 -0.000 0.000 0.218 21 G HA3 0.325 4.285 3.960 -0.000 0.000 0.218 21 G C 1.500 176.388 174.900 -0.020 0.000 1.124 21 G CA 1.831 46.920 45.100 -0.019 0.000 0.776 21 G HN 1.591 nan 8.290 nan 0.000 0.547 22 A N -0.084 122.725 122.820 -0.017 0.000 2.348 22 A HA 0.424 4.744 4.320 -0.000 0.000 0.224 22 A C 1.233 178.806 177.584 -0.018 0.000 1.227 22 A CA -0.491 51.535 52.037 -0.017 0.000 0.885 22 A CB 0.075 19.068 19.000 -0.012 0.000 0.933 22 A HN 0.291 nan 8.150 nan 0.000 0.506 23 R N -0.007 120.481 120.500 -0.021 0.000 2.640 23 R HA 0.192 4.532 4.340 -0.000 0.000 0.270 23 R C 0.630 176.909 176.300 -0.034 0.000 1.024 23 R CA 0.200 56.287 56.100 -0.023 0.000 1.085 23 R CB 0.388 30.673 30.300 -0.024 0.000 0.963 23 R HN 0.349 nan 8.270 nan 0.000 0.426 24 R N 1.661 122.141 120.500 -0.034 0.000 2.307 24 R HA 0.204 4.544 4.340 -0.000 0.000 0.200 24 R C 0.058 176.316 176.300 -0.070 0.000 0.893 24 R CA 0.145 56.212 56.100 -0.056 0.000 1.042 24 R CB 0.384 30.666 30.300 -0.030 0.000 1.059 24 R HN 0.376 nan 8.270 nan 0.000 0.530 25 L N 0.749 121.945 121.223 -0.045 0.000 2.322 25 L HA 0.274 4.614 4.340 -0.000 0.000 0.279 25 L C 1.197 178.042 176.870 -0.041 0.000 1.036 25 L CA -0.322 54.493 54.840 -0.042 0.000 0.807 25 L CB 1.869 43.914 42.059 -0.023 0.000 1.226 25 L HN 0.070 nan 8.230 nan 0.000 0.433 26 T N -2.342 112.186 114.554 -0.044 0.000 3.023 26 T HA 0.451 4.801 4.350 -0.000 0.000 0.253 26 T C 0.534 175.218 174.700 -0.027 0.000 1.038 26 T CA 0.183 62.260 62.100 -0.038 0.000 0.962 26 T CB 0.565 69.406 68.868 -0.044 0.000 1.018 26 T HN 0.801 nan 8.240 nan 0.000 0.521 27 G N 0.342 109.129 108.800 -0.022 0.000 2.340 27 G HA2 0.391 4.351 3.960 -0.000 0.000 0.299 27 G HA3 0.391 4.351 3.960 -0.000 0.000 0.299 27 G C -2.103 172.790 174.900 -0.012 0.000 1.291 27 G CA -0.861 44.229 45.100 -0.016 0.000 0.841 27 G HN 0.188 nan 8.290 nan 0.000 0.500 28 D N -0.525 119.870 120.400 -0.008 0.000 2.443 28 D HA 0.327 4.967 4.640 -0.000 0.000 0.239 28 D C 1.050 177.348 176.300 -0.003 0.000 1.136 28 D CA 0.230 54.227 54.000 -0.005 0.000 0.879 28 D CB 0.853 41.651 40.800 -0.004 0.000 1.195 28 D HN 0.192 nan 8.370 nan 0.000 0.443 29 Q N 1.870 121.670 119.800 0.000 0.000 2.282 29 Q HA 0.038 4.378 4.340 -0.000 0.000 0.206 29 Q C 1.459 177.462 176.000 0.005 0.000 0.878 29 Q CA 0.161 55.966 55.803 0.004 0.000 0.944 29 Q CB 0.546 29.289 28.738 0.008 0.000 1.100 29 Q HN 0.554 nan 8.270 nan 0.000 0.509 30 T N 1.154 115.710 114.554 0.003 0.000 2.652 30 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 30 T C 1.857 176.558 174.700 0.002 0.000 1.039 30 T CA 1.685 63.787 62.100 0.003 0.000 1.153 30 T CB -0.045 68.823 68.868 0.002 0.000 0.863 30 T HN 0.409 nan 8.240 nan 0.000 0.428 31 A N 1.333 124.154 122.820 0.001 0.000 1.933 31 A HA 0.198 4.518 4.320 -0.000 0.000 0.218 31 A C 2.633 180.219 177.584 0.003 0.000 1.175 31 A CA 1.772 53.809 52.037 0.000 0.000 0.628 31 A CB -1.051 17.948 19.000 -0.001 0.000 0.814 31 A HN 0.509 nan 8.150 nan 0.000 0.444 32 A N -0.761 122.063 122.820 0.006 0.000 1.902 32 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 32 A C 2.051 179.645 177.584 0.016 0.000 1.181 32 A CA 1.701 53.746 52.037 0.013 0.000 0.623 32 A CB -0.498 18.512 19.000 0.016 0.000 0.818 32 A HN 0.423 nan 8.150 nan 0.000 0.443 33 L N -0.359 120.872 121.223 0.013 0.000 2.056 33 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 33 L C 2.515 179.386 176.870 0.000 0.000 1.078 33 L CA 1.650 56.497 54.840 0.012 0.000 0.749 33 L CB -0.808 41.258 42.059 0.012 0.000 0.901 33 L HN 0.344 nan 8.230 nan 0.000 0.433 34 R N -0.432 120.066 120.500 -0.003 0.000 2.091 34 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 34 R C 1.711 178.001 176.300 -0.017 0.000 1.136 34 R CA 1.615 57.709 56.100 -0.010 0.000 0.959 34 R CB -0.404 29.891 30.300 -0.009 0.000 0.856 34 R HN 0.372 nan 8.270 nan 0.000 0.437 35 D N -0.284 120.110 120.400 -0.010 0.000 2.309 35 D HA -0.069 4.571 4.640 -0.000 0.000 0.212 35 D C 1.307 177.593 176.300 -0.023 0.000 0.968 35 D CA 1.047 55.039 54.000 -0.013 0.000 0.882 35 D CB -0.000 40.800 40.800 0.001 0.000 0.918 35 D HN 0.083 nan 8.370 nan 0.000 0.503 36 S N -0.355 115.333 115.700 -0.019 0.000 2.558 36 S HA 0.130 4.600 4.470 -0.000 0.000 0.217 36 S C 0.879 175.429 174.600 -0.083 0.000 0.975 36 S CA -0.118 58.059 58.200 -0.039 0.000 0.912 36 S CB 0.461 63.664 63.200 0.005 0.000 0.776 36 S HN 0.180 nan 8.310 nan 0.000 0.526 37 L N 1.923 123.105 121.223 -0.069 0.000 2.264 37 L HA 0.551 4.891 4.340 -0.000 0.000 0.289 37 L C 0.037 176.841 176.870 -0.110 0.000 1.044 37 L CA -0.291 54.499 54.840 -0.083 0.000 0.807 37 L CB 1.429 43.457 42.059 -0.052 0.000 1.192 37 L HN 0.013 nan 8.230 nan 0.000 0.425 38 S N 1.019 116.623 115.700 -0.160 0.000 2.536 38 S HA 0.393 4.863 4.470 -0.000 0.000 0.271 38 S C -0.709 173.702 174.600 -0.316 0.000 1.134 38 S CA -0.785 57.300 58.200 -0.192 0.000 0.897 38 S CB 1.558 64.645 63.200 -0.189 0.000 1.094 38 S HN 0.698 nan 8.310 nan 0.000 0.473 39 D N 2.076 122.287 120.400 -0.315 0.000 2.501 39 D HA 0.245 4.885 4.640 -0.000 0.000 0.226 39 D C 0.075 176.129 176.300 -0.411 0.000 1.198 39 D CA -0.392 53.285 54.000 -0.539 0.000 0.830 39 D CB 0.162 40.845 40.800 -0.194 0.000 1.014 39 D HN 0.186 nan 8.370 nan 0.000 0.496 40 K N 1.173 121.404 120.400 -0.281 0.000 2.180 40 K HA 0.317 4.637 4.320 -0.000 0.000 0.251 40 K C -2.346 174.226 176.600 -0.047 0.000 1.014 40 K CA -1.982 54.235 56.287 -0.116 0.000 0.913 40 K CB -0.468 31.975 32.500 -0.094 0.000 1.008 40 K HN 0.057 nan 8.250 nan 0.000 0.490 41 P HA 0.041 nan 4.420 nan 0.000 0.269 41 P C -0.997 176.342 177.300 0.065 0.000 1.209 41 P CA -0.037 63.126 63.100 0.105 0.000 0.776 41 P CB 0.512 32.243 31.700 0.052 0.000 0.876 42 A N 2.997 125.877 122.820 0.101 0.000 2.354 42 A HA 0.160 4.479 4.320 -0.000 0.000 0.281 42 A C 1.402 178.980 177.584 -0.010 0.000 1.174 42 A CA -0.257 51.798 52.037 0.030 0.000 0.828 42 A CB -0.130 18.892 19.000 0.037 0.000 1.099 42 A HN 0.613 nan 8.150 nan 0.000 0.516 43 K N 2.383 122.762 120.400 -0.036 0.000 2.116 43 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 43 K C 0.063 176.598 176.600 -0.108 0.000 1.052 43 K CA 1.121 57.382 56.287 -0.042 0.000 0.952 43 K CB 0.001 32.485 32.500 -0.027 0.000 0.729 43 K HN 0.788 nan 8.250 nan 0.000 0.446 44 N N -0.038 118.547 118.700 -0.191 0.000 2.321 44 N HA 0.365 5.105 4.740 -0.000 0.000 0.290 44 N C -1.199 174.130 175.510 -0.300 0.000 1.212 44 N CA -0.527 52.251 53.050 -0.453 0.000 0.767 44 N CB 2.042 40.014 38.487 -0.859 0.000 1.494 44 N HN -0.011 nan 8.380 nan 0.000 0.479 45 I N 1.415 121.797 120.570 -0.314 0.000 2.533 45 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 45 I C -0.728 175.272 176.117 -0.196 0.000 1.056 45 I CA -0.586 60.638 61.300 -0.126 0.000 1.057 45 I CB 2.199 40.242 38.000 0.072 0.000 1.240 45 I HN 0.270 nan 8.210 nan 0.000 0.423 46 I N 6.775 127.276 120.570 -0.114 0.000 2.411 46 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 46 I C -0.972 175.064 176.117 -0.136 0.000 1.012 46 I CA -0.673 60.553 61.300 -0.122 0.000 1.119 46 I CB 1.926 39.924 38.000 -0.003 0.000 1.261 46 I HN 0.280 nan 8.210 nan 0.000 0.448 47 L N 8.517 129.607 121.223 -0.222 0.000 2.280 47 L HA 0.570 4.910 4.340 -0.000 0.000 0.287 47 L C -1.249 175.508 176.870 -0.189 0.000 1.023 47 L CA -0.150 54.584 54.840 -0.176 0.000 0.819 47 L CB 1.058 43.044 42.059 -0.122 0.000 1.212 47 L HN 0.422 nan 8.230 nan 0.000 0.420 48 L N 6.526 127.638 121.223 -0.184 0.000 2.296 48 L HA 0.537 4.877 4.340 -0.000 0.000 0.286 48 L C -0.571 176.164 176.870 -0.225 0.000 1.023 48 L CA -0.170 54.563 54.840 -0.178 0.000 0.812 48 L CB 1.526 43.492 42.059 -0.156 0.000 1.223 48 L HN 0.440 nan 8.230 nan 0.000 0.421 49 I N 2.699 123.143 120.570 -0.210 0.000 2.389 49 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 49 I C 0.613 176.633 176.117 -0.161 0.000 0.999 49 I CA -0.332 60.826 61.300 -0.236 0.000 1.129 49 I CB 1.565 39.426 38.000 -0.231 0.000 1.288 49 I HN 0.634 nan 8.210 nan 0.000 0.444 50 G N 5.057 113.751 108.800 -0.177 0.000 2.404 50 G HA2 0.127 4.087 3.960 -0.000 0.000 0.316 50 G HA3 0.127 4.087 3.960 -0.000 0.000 0.316 50 G C -0.137 174.678 174.900 -0.142 0.000 1.074 50 G CA -0.329 44.680 45.100 -0.153 0.000 0.989 50 G HN 0.603 nan 8.290 nan 0.000 0.430 51 D N 2.128 122.472 120.400 -0.092 0.000 2.434 51 D HA 0.262 4.902 4.640 -0.000 0.000 0.252 51 D C 1.503 177.725 176.300 -0.130 0.000 1.185 51 D CA 1.531 55.476 54.000 -0.093 0.000 0.886 51 D CB 0.824 41.641 40.800 0.029 0.000 1.148 51 D HN 0.777 nan 8.370 nan 0.000 0.483 52 G N 4.137 112.737 108.800 -0.332 0.000 2.168 52 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.263 52 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.263 52 G C 0.743 175.592 174.900 -0.085 0.000 0.977 52 G CA 0.443 45.448 45.100 -0.158 0.000 0.659 52 G HN 0.584 nan 8.290 nan 0.000 0.533 53 M N 2.247 121.765 119.600 -0.138 0.000 3.436 53 M HA 0.442 4.922 4.480 -0.000 0.000 0.240 53 M C 1.177 177.438 176.300 -0.065 0.000 1.469 53 M CA 0.464 55.706 55.300 -0.097 0.000 1.622 53 M CB -0.738 31.784 32.600 -0.129 0.000 1.098 53 M HN 0.281 nan 8.290 nan 0.000 0.568 54 G N 1.196 109.987 108.800 -0.015 0.000 2.653 54 G HA2 0.028 3.988 3.960 -0.000 0.000 0.265 54 G HA3 0.028 3.988 3.960 -0.000 0.000 0.265 54 G C 0.347 175.263 174.900 0.027 0.000 1.237 54 G CA -0.443 44.674 45.100 0.027 0.000 0.946 54 G HN 0.661 nan 8.290 nan 0.000 0.522 55 D N -0.704 119.724 120.400 0.046 0.000 2.182 55 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 55 D C 2.453 178.780 176.300 0.046 0.000 0.986 55 D CA 1.614 55.641 54.000 0.044 0.000 0.847 55 D CB 0.150 40.981 40.800 0.052 0.000 0.942 55 D HN 0.317 nan 8.370 nan 0.000 0.467 56 S N 0.492 116.219 115.700 0.045 0.000 2.368 56 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 56 S C 1.769 176.389 174.600 0.033 0.000 1.029 56 S CA 1.113 59.334 58.200 0.035 0.000 0.988 56 S CB 0.116 63.332 63.200 0.026 0.000 0.838 56 S HN 0.034 nan 8.310 nan 0.000 0.462 57 E N 1.276 121.493 120.200 0.028 0.000 2.072 57 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 57 E C 1.906 178.533 176.600 0.045 0.000 0.985 57 E CA 1.089 57.501 56.400 0.020 0.000 0.801 57 E CB -0.348 29.346 29.700 -0.009 0.000 0.750 57 E HN 0.588 nan 8.360 nan 0.000 0.452 58 I N 0.523 121.121 120.570 0.047 0.000 2.226 58 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 58 I C 1.926 178.155 176.117 0.187 0.000 1.100 58 I CA 1.357 62.720 61.300 0.105 0.000 1.374 58 I CB -0.405 37.639 38.000 0.073 0.000 1.057 58 I HN 0.134 nan 8.210 nan 0.000 0.413 59 T N 0.736 115.357 114.554 0.112 0.000 2.737 59 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 59 T C 2.103 176.860 174.700 0.095 0.000 1.038 59 T CA 1.328 63.483 62.100 0.091 0.000 1.144 59 T CB -0.321 68.582 68.868 0.058 0.000 0.866 59 T HN 0.452 nan 8.240 nan 0.000 0.434 60 A N 1.578 124.454 122.820 0.093 0.000 1.902 60 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 60 A C 2.639 180.324 177.584 0.170 0.000 1.181 60 A CA 1.889 53.990 52.037 0.106 0.000 0.623 60 A CB -1.124 17.922 19.000 0.077 0.000 0.818 60 A HN 0.508 nan 8.150 nan 0.000 0.443 61 A N -0.599 122.341 122.820 0.200 0.000 1.898 61 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 61 A C 2.261 180.032 177.584 0.311 0.000 1.181 61 A CA 1.601 53.818 52.037 0.300 0.000 0.620 61 A CB -0.492 18.686 19.000 0.297 0.000 0.819 61 A HN 0.539 nan 8.150 nan 0.000 0.442 62 R N -0.216 120.383 120.500 0.164 0.000 2.073 62 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 62 R C 1.834 178.053 176.300 -0.135 0.000 1.134 62 R CA 1.787 57.689 56.100 -0.329 0.000 0.952 62 R CB -0.351 29.771 30.300 -0.297 0.000 0.850 62 R HN 0.515 nan 8.270 nan 0.000 0.433 63 N N -0.061 118.638 118.700 -0.001 0.000 2.061 63 N HA -0.233 4.507 4.740 -0.000 0.000 0.193 63 N C 1.503 177.035 175.510 0.036 0.000 1.030 63 N CA 1.474 54.533 53.050 0.015 0.000 0.856 63 N CB -0.605 37.914 38.487 0.054 0.000 1.023 63 N HN 0.334 nan 8.380 nan 0.000 0.424 64 Y N 0.750 121.076 120.300 0.043 0.000 2.184 64 Y HA 0.050 4.600 4.550 -0.000 0.000 0.290 64 Y C 2.198 178.157 175.900 0.098 0.000 1.129 64 Y CA 1.729 59.880 58.100 0.086 0.000 1.144 64 Y CB -0.312 38.243 38.460 0.160 0.000 0.995 64 Y HN 0.065 nan 8.280 nan 0.000 0.513 65 A N -0.719 122.280 122.820 0.297 0.000 2.030 65 A HA 0.067 4.387 4.320 -0.000 0.000 0.215 65 A C 1.704 179.316 177.584 0.046 0.000 1.164 65 A CA 1.212 53.419 52.037 0.283 0.000 0.697 65 A CB -0.069 19.214 19.000 0.471 0.000 0.827 65 A HN 0.469 nan 8.150 nan 0.000 0.457 66 E N -1.058 119.083 120.200 -0.098 0.000 2.539 66 E HA 0.331 4.681 4.350 -0.000 0.000 0.215 66 E C 0.684 177.213 176.600 -0.118 0.000 0.965 66 E CA 0.600 56.912 56.400 -0.147 0.000 1.019 66 E CB 0.666 30.169 29.700 -0.327 0.000 1.059 66 E HN 0.677 nan 8.360 nan 0.000 0.496 67 G N 1.194 109.928 108.800 -0.110 0.000 2.712 67 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 67 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 67 G C 0.770 175.626 174.900 -0.074 0.000 1.321 67 G CA -0.198 44.851 45.100 -0.085 0.000 0.813 67 G HN 0.194 nan 8.290 nan 0.000 0.599 68 A N 0.139 122.930 122.820 -0.049 0.000 1.940 68 A HA 0.277 4.597 4.320 -0.000 0.000 0.219 68 A C 2.564 180.130 177.584 -0.029 0.000 1.176 68 A CA 2.602 54.619 52.037 -0.033 0.000 0.631 68 A CB -0.500 18.490 19.000 -0.018 0.000 0.814 68 A HN 2.396 nan 8.150 nan 0.000 0.446 69 G N -0.893 107.890 108.800 -0.029 0.000 3.371 69 G HA2 0.432 4.392 3.960 -0.000 0.000 0.248 69 G HA3 0.432 4.392 3.960 -0.000 0.000 0.248 69 G C 0.659 175.552 174.900 -0.012 0.000 1.161 69 G CA 0.531 45.621 45.100 -0.017 0.000 0.796 69 G HN 0.711 nan 8.290 nan 0.000 0.539 70 G N -0.377 108.403 108.800 -0.032 0.000 2.535 70 G HA2 0.492 4.452 3.960 -0.000 0.000 0.282 70 G HA3 0.492 4.452 3.960 -0.000 0.000 0.282 70 G C -1.129 173.800 174.900 0.048 0.000 1.350 70 G CA -0.783 44.302 45.100 -0.025 0.000 1.039 70 G HN 0.316 nan 8.290 nan 0.000 0.509 71 F N -1.017 118.827 119.950 -0.176 0.000 2.605 71 F HA 0.524 5.051 4.527 -0.000 0.000 0.320 71 F C -1.594 174.152 175.800 -0.090 0.000 1.159 71 F CA -1.291 56.638 58.000 -0.119 0.000 0.999 71 F CB 1.374 40.347 39.000 -0.044 0.000 1.258 71 F HN 0.275 nan 8.300 nan 0.000 0.464 72 F N 6.264 125.909 119.950 -0.508 0.000 2.471 72 F HA 0.318 4.845 4.527 -0.000 0.000 0.365 72 F C 1.343 176.600 175.800 -0.905 0.000 1.095 72 F CA -0.215 57.488 58.000 -0.494 0.000 1.174 72 F CB 1.221 40.025 39.000 -0.327 0.000 1.105 72 F HN 0.554 nan 8.300 nan 0.000 0.535 73 K N 1.937 122.145 120.400 -0.320 0.000 2.280 73 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 73 K C 1.883 178.364 176.600 -0.199 0.000 1.047 73 K CA 1.063 57.205 56.287 -0.241 0.000 0.942 73 K CB 0.016 32.526 32.500 0.017 0.000 0.739 73 K HN 0.861 nan 8.250 nan 0.000 0.457 74 G N 0.961 109.649 108.800 -0.187 0.000 2.726 74 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.221 74 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.221 74 G C 1.350 176.127 174.900 -0.205 0.000 1.327 74 G CA -0.205 44.790 45.100 -0.175 0.000 0.884 74 G HN 0.019 nan 8.290 nan 0.000 0.581 75 I N 1.528 121.950 120.570 -0.247 0.000 2.185 75 I HA -0.191 3.979 4.170 -0.000 0.000 0.246 75 I C 1.616 177.650 176.117 -0.138 0.000 1.088 75 I CA 1.434 62.600 61.300 -0.224 0.000 1.347 75 I CB -0.081 37.701 38.000 -0.364 0.000 1.041 75 I HN 0.101 nan 8.210 nan 0.000 0.415 76 D N 0.420 120.715 120.400 -0.176 0.000 2.340 76 D HA 0.104 4.744 4.640 -0.000 0.000 0.220 76 D C 1.778 178.049 176.300 -0.049 0.000 1.039 76 D CA 0.598 54.519 54.000 -0.132 0.000 0.866 76 D CB 0.340 40.999 40.800 -0.234 0.000 0.913 76 D HN 0.321 nan 8.370 nan 0.000 0.523 77 A N 0.020 122.769 122.820 -0.117 0.000 2.238 77 A HA 0.139 4.459 4.320 -0.000 0.000 0.210 77 A C 0.776 178.398 177.584 0.064 0.000 1.179 77 A CA -0.092 51.987 52.037 0.071 0.000 0.827 77 A CB -0.052 18.958 19.000 0.016 0.000 0.856 77 A HN 0.075 nan 8.150 nan 0.000 0.488 78 L N 1.142 122.384 121.223 0.032 0.000 2.319 78 L HA 0.236 4.576 4.340 -0.000 0.000 0.280 78 L C -0.937 175.990 176.870 0.095 0.000 1.099 78 L CA -1.141 53.741 54.840 0.070 0.000 0.828 78 L CB 0.776 42.863 42.059 0.045 0.000 1.150 78 L HN 0.119 nan 8.230 nan 0.000 0.442 79 P HA -0.069 nan 4.420 nan 0.000 0.222 79 P C 0.123 177.466 177.300 0.072 0.000 1.153 79 P CA 0.879 64.041 63.100 0.104 0.000 0.798 79 P CB 0.538 32.311 31.700 0.123 0.000 0.796 80 L N 0.986 122.247 121.223 0.064 0.000 2.280 80 L HA 0.390 4.730 4.340 -0.000 0.000 0.287 80 L C 0.233 177.116 176.870 0.023 0.000 1.023 80 L CA -0.338 54.524 54.840 0.036 0.000 0.819 80 L CB 1.614 43.687 42.059 0.024 0.000 1.212 80 L HN -0.062 nan 8.230 nan 0.000 0.420 81 T N -0.279 114.286 114.554 0.019 0.000 2.909 81 T HA 0.880 5.230 4.350 -0.000 0.000 0.299 81 T C -0.166 174.540 174.700 0.009 0.000 1.073 81 T CA -0.648 61.456 62.100 0.006 0.000 0.999 81 T CB 2.395 71.272 68.868 0.015 0.000 1.098 81 T HN 0.638 nan 8.240 nan 0.000 0.477 82 G N 0.500 109.298 108.800 -0.003 0.000 3.021 82 G HA2 0.641 4.601 3.960 -0.000 0.000 0.290 82 G HA3 0.641 4.601 3.960 -0.000 0.000 0.290 82 G C -2.006 172.906 174.900 0.022 0.000 1.291 82 G CA -0.959 44.153 45.100 0.020 0.000 0.834 82 G HN 0.709 nan 8.290 nan 0.000 0.564 83 Q N -0.421 119.421 119.800 0.070 0.000 2.304 83 Q HA 0.547 4.887 4.340 -0.000 0.000 0.270 83 Q C -1.461 174.674 176.000 0.225 0.000 1.035 83 Q CA -0.754 55.121 55.803 0.120 0.000 0.781 83 Q CB 2.456 31.262 28.738 0.112 0.000 1.261 83 Q HN 0.700 nan 8.270 nan 0.000 0.444 84 Y N -0.978 119.380 120.300 0.096 0.000 2.524 84 Y HA 0.859 5.409 4.550 -0.000 0.000 0.344 84 Y C -0.596 175.377 175.900 0.122 0.000 1.012 84 Y CA -1.839 56.326 58.100 0.107 0.000 1.068 84 Y CB 0.698 39.222 38.460 0.106 0.000 1.249 84 Y HN 0.549 nan 8.280 nan 0.000 0.468 85 T N 0.128 114.709 114.554 0.046 0.000 2.907 85 T HA 0.464 4.814 4.350 -0.000 0.000 0.284 85 T C -0.558 173.951 174.700 -0.318 0.000 1.004 85 T CA -0.256 61.775 62.100 -0.116 0.000 1.063 85 T CB 0.744 69.662 68.868 0.082 0.000 0.992 85 T HN 0.954 nan 8.240 nan 0.000 0.483 86 H N -0.786 118.225 119.070 -0.099 0.000 2.750 86 H HA 0.295 4.851 4.556 -0.000 0.000 0.252 86 H C -0.226 175.036 175.328 -0.109 0.000 1.176 86 H CA -1.196 54.734 56.048 -0.196 0.000 0.987 86 H CB -1.283 28.418 29.762 -0.102 0.000 1.810 86 H HN 0.726 nan 8.280 nan 0.000 0.630 87 Y N 0.719 120.963 120.300 -0.094 0.000 2.683 87 Y HA 0.484 5.034 4.550 -0.000 0.000 0.340 87 Y C 0.410 176.290 175.900 -0.034 0.000 1.245 87 Y CA -0.693 57.386 58.100 -0.035 0.000 1.485 87 Y CB 0.388 38.809 38.460 -0.065 0.000 1.328 87 Y HN 0.313 nan 8.280 nan 0.000 0.603 88 A N 3.945 126.812 122.820 0.079 0.000 2.580 88 A HA 0.835 5.155 4.320 -0.000 0.000 0.275 88 A C -0.908 176.712 177.584 0.060 0.000 1.321 88 A CA -1.160 50.876 52.037 -0.002 0.000 0.924 88 A CB 0.616 19.619 19.000 0.004 0.000 1.512 88 A HN 0.818 nan 8.150 nan 0.000 0.492 89 L N 0.527 121.765 121.223 0.025 0.000 2.354 89 L HA 0.380 4.720 4.340 -0.000 0.000 0.269 89 L C 0.021 176.906 176.870 0.025 0.000 1.005 89 L CA -0.843 54.010 54.840 0.023 0.000 0.819 89 L CB 1.636 43.707 42.059 0.020 0.000 1.311 89 L HN 0.793 nan 8.230 nan 0.000 0.423 90 N N 2.067 120.759 118.700 -0.014 0.000 2.470 90 N HA 0.005 4.745 4.740 -0.000 0.000 0.268 90 N C 0.564 176.066 175.510 -0.015 0.000 1.136 90 N CA 0.076 53.119 53.050 -0.011 0.000 0.961 90 N CB 1.451 39.918 38.487 -0.033 0.000 1.067 90 N HN 0.667 nan 8.380 nan 0.000 0.468 91 K N 3.799 124.178 120.400 -0.034 0.000 2.063 91 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 91 K C 1.731 178.252 176.600 -0.132 0.000 1.048 91 K CA 1.313 57.513 56.287 -0.145 0.000 0.928 91 K CB 0.126 32.351 32.500 -0.458 0.000 0.713 91 K HN 0.584 nan 8.250 nan 0.000 0.442 92 K N -0.255 120.084 120.400 -0.101 0.000 2.076 92 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 92 K C 1.949 178.527 176.600 -0.035 0.000 1.051 92 K CA 1.881 58.128 56.287 -0.068 0.000 0.949 92 K CB -0.678 31.787 32.500 -0.058 0.000 0.726 92 K HN 0.268 nan 8.250 nan 0.000 0.443 93 T N -3.331 111.205 114.554 -0.030 0.000 3.051 93 T HA 0.247 4.597 4.350 -0.000 0.000 0.255 93 T C 1.600 176.293 174.700 -0.012 0.000 1.085 93 T CA 0.747 62.838 62.100 -0.015 0.000 1.109 93 T CB -0.076 68.783 68.868 -0.015 0.000 0.921 93 T HN 0.467 nan 8.240 nan 0.000 0.488 94 G N 1.649 110.436 108.800 -0.023 0.000 2.184 94 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 94 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 94 G C 0.106 174.997 174.900 -0.015 0.000 0.975 94 G CA 0.504 45.593 45.100 -0.019 0.000 0.642 94 G HN 0.691 nan 8.290 nan 0.000 0.536 95 K N 0.883 121.265 120.400 -0.030 0.000 2.138 95 K HA 0.443 4.763 4.320 -0.000 0.000 0.251 95 K C -2.319 174.218 176.600 -0.106 0.000 1.015 95 K CA -1.746 54.509 56.287 -0.054 0.000 0.917 95 K CB 0.430 32.900 32.500 -0.050 0.000 1.021 95 K HN 0.017 nan 8.250 nan 0.000 0.485 96 P HA -0.054 nan 4.420 nan 0.000 0.269 96 P C -1.102 175.875 177.300 -0.539 0.000 1.209 96 P CA 0.203 63.098 63.100 -0.341 0.000 0.776 96 P CB 0.441 31.738 31.700 -0.672 0.000 0.876 97 D N 1.622 121.814 120.400 -0.347 0.000 2.440 97 D HA 0.138 4.778 4.640 -0.000 0.000 0.239 97 D C 0.090 176.257 176.300 -0.223 0.000 1.084 97 D CA -0.517 53.328 54.000 -0.260 0.000 0.843 97 D CB 0.437 41.200 40.800 -0.062 0.000 1.097 97 D HN 0.242 nan 8.370 nan 0.000 0.531 98 Y N 1.699 122.043 120.300 0.073 0.000 2.497 98 Y HA 0.048 4.598 4.550 -0.000 0.000 0.292 98 Y C 0.894 176.867 175.900 0.121 0.000 1.137 98 Y CA 0.313 58.462 58.100 0.082 0.000 1.285 98 Y CB 0.277 38.753 38.460 0.027 0.000 0.991 98 Y HN 0.149 nan 8.280 nan 0.000 0.556 99 V N 0.249 120.284 119.914 0.203 0.000 2.349 99 V HA 0.201 4.321 4.120 -0.000 0.000 0.284 99 V C 0.206 176.387 176.094 0.144 0.000 1.014 99 V CA -1.011 61.405 62.300 0.192 0.000 0.826 99 V CB 1.296 33.212 31.823 0.155 0.000 1.009 99 V HN 0.027 nan 8.190 nan 0.000 0.431 100 T N 3.413 118.073 114.554 0.176 0.000 2.828 100 T HA 0.307 4.657 4.350 -0.000 0.000 0.290 100 T C -0.143 174.609 174.700 0.086 0.000 1.019 100 T CA -0.377 61.793 62.100 0.117 0.000 1.031 100 T CB 0.867 69.824 68.868 0.147 0.000 1.001 100 T HN 0.936 nan 8.240 nan 0.000 0.531 101 D N 1.001 121.445 120.400 0.074 0.000 2.549 101 D HA 0.328 4.968 4.640 -0.000 0.000 0.270 101 D C 1.064 177.435 176.300 0.120 0.000 1.181 101 D CA -0.611 53.464 54.000 0.125 0.000 1.070 101 D CB 0.507 41.362 40.800 0.091 0.000 1.154 101 D HN 0.388 nan 8.370 nan 0.000 0.602 102 S N -0.905 114.912 115.700 0.196 0.000 2.423 102 S HA -0.034 4.435 4.470 -0.000 0.000 0.231 102 S C 1.796 176.408 174.600 0.019 0.000 1.014 102 S CA 1.101 59.413 58.200 0.187 0.000 0.965 102 S CB -0.429 62.903 63.200 0.220 0.000 0.785 102 S HN 0.621 nan 8.310 nan 0.000 0.495 103 A N 1.545 124.352 122.820 -0.021 0.000 1.854 103 A HA 0.217 4.537 4.320 -0.000 0.000 0.214 103 A C 2.357 179.816 177.584 -0.209 0.000 1.192 103 A CA 1.509 53.472 52.037 -0.123 0.000 0.611 103 A CB -1.151 17.784 19.000 -0.109 0.000 0.832 103 A HN 0.497 nan 8.150 nan 0.000 0.442 104 A N 0.327 123.044 122.820 -0.173 0.000 1.933 104 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 104 A C 2.497 179.953 177.584 -0.213 0.000 1.175 104 A CA 2.381 54.293 52.037 -0.208 0.000 0.628 104 A CB -0.903 18.008 19.000 -0.147 0.000 0.814 104 A HN 0.881 nan 8.150 nan 0.000 0.444 105 S N 0.152 115.765 115.700 -0.144 0.000 2.371 105 S HA 0.108 4.578 4.470 -0.000 0.000 0.224 105 S C 2.129 176.425 174.600 -0.507 0.000 1.029 105 S CA 1.103 59.227 58.200 -0.127 0.000 0.978 105 S CB -0.705 62.562 63.200 0.113 0.000 0.833 105 S HN 0.846 nan 8.310 nan 0.000 0.466 106 A N 1.763 124.096 122.820 -0.811 0.000 1.969 106 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 106 A C 2.357 179.256 177.584 -1.142 0.000 1.169 106 A CA 1.921 52.920 52.037 -1.729 0.000 0.635 106 A CB -1.571 16.879 19.000 -0.917 0.000 0.810 106 A HN 0.536 nan 8.150 nan 0.000 0.445 107 T N 0.277 114.454 114.554 -0.628 0.000 2.746 107 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 107 T C 2.232 176.669 174.700 -0.439 0.000 1.039 107 T CA 1.551 63.376 62.100 -0.459 0.000 1.142 107 T CB -0.422 68.243 68.868 -0.339 0.000 0.866 107 T HN 0.604 nan 8.240 nan 0.000 0.444 108 A N 1.400 123.990 122.820 -0.383 0.000 1.883 108 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 108 A C 2.136 179.645 177.584 -0.125 0.000 1.186 108 A CA 1.915 53.805 52.037 -0.246 0.000 0.624 108 A CB -1.054 17.843 19.000 -0.171 0.000 0.822 108 A HN 0.871 nan 8.150 nan 0.000 0.444 109 W N 0.739 122.027 121.300 -0.020 0.000 2.770 109 W HA 0.105 4.765 4.660 -0.000 0.000 0.256 109 W C 1.743 178.340 176.519 0.130 0.000 1.291 109 W CA 1.043 58.441 57.345 0.088 0.000 1.396 109 W CB -0.861 28.688 29.460 0.148 0.000 1.114 109 W HN 0.323 nan 8.180 nan 0.000 0.637 110 S N -0.404 115.171 115.700 -0.208 0.000 2.503 110 S HA 0.017 4.487 4.470 -0.000 0.000 0.217 110 S C 1.512 176.013 174.600 -0.166 0.000 0.999 110 S CA 0.974 59.151 58.200 -0.038 0.000 0.914 110 S CB -0.792 62.277 63.200 -0.218 0.000 0.782 110 S HN 0.371 nan 8.310 nan 0.000 0.520 111 T N -4.110 110.103 114.554 -0.568 0.000 2.969 111 T HA 0.527 4.877 4.350 -0.000 0.000 0.258 111 T C 1.547 175.203 174.700 -1.740 0.000 0.962 111 T CA 0.755 62.232 62.100 -1.040 0.000 0.903 111 T CB 0.108 68.678 68.868 -0.497 0.000 1.177 111 T HN 1.189 nan 8.240 nan 0.000 0.511 112 G N 1.027 109.165 108.800 -1.102 0.000 2.157 112 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.248 112 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.248 112 G C -0.070 174.680 174.900 -0.250 0.000 0.979 112 G CA 0.012 44.753 45.100 -0.598 0.000 0.650 112 G HN 1.024 nan 8.290 nan 0.000 0.529 113 V N 0.599 120.291 119.914 -0.370 0.000 2.656 113 V HA 0.598 4.718 4.120 -0.000 0.000 0.307 113 V C 0.346 176.290 176.094 -0.250 0.000 1.051 113 V CA -1.763 60.354 62.300 -0.305 0.000 0.893 113 V CB 1.924 33.433 31.823 -0.523 0.000 0.999 113 V HN 0.173 nan 8.190 nan 0.000 0.426 114 K N 1.609 121.896 120.400 -0.189 0.000 2.219 114 K HA 0.570 4.890 4.320 -0.000 0.000 0.258 114 K C 0.065 176.569 176.600 -0.161 0.000 1.008 114 K CA 0.126 56.302 56.287 -0.185 0.000 0.928 114 K CB 1.467 33.875 32.500 -0.154 0.000 0.983 114 K HN 0.908 nan 8.250 nan 0.000 0.484 115 T N -0.012 114.449 114.554 -0.156 0.000 2.645 115 T HA 0.456 4.806 4.350 -0.000 0.000 0.300 115 T C -1.446 173.199 174.700 -0.091 0.000 1.210 115 T CA -0.718 61.300 62.100 -0.137 0.000 1.034 115 T CB 0.334 69.056 68.868 -0.244 0.000 1.537 115 T HN 0.411 nan 8.240 nan 0.000 0.492 116 Y N 0.743 120.996 120.300 -0.079 0.000 2.354 116 Y HA 0.690 5.240 4.550 -0.000 0.000 0.322 116 Y C 0.426 176.298 175.900 -0.048 0.000 1.253 116 Y CA -1.390 56.674 58.100 -0.060 0.000 1.272 116 Y CB 0.015 38.442 38.460 -0.056 0.000 1.255 116 Y HN 0.346 nan 8.280 nan 0.000 0.500 117 N N 1.015 119.756 118.700 0.067 0.000 2.454 117 N HA 0.273 5.013 4.740 -0.000 0.000 0.260 117 N C 1.049 176.553 175.510 -0.010 0.000 1.218 117 N CA 1.413 54.464 53.050 0.002 0.000 0.904 117 N CB 0.855 39.370 38.487 0.047 0.000 1.065 117 N HN 1.105 nan 8.380 nan 0.000 0.462 118 G N 0.090 108.833 108.800 -0.095 0.000 2.234 118 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.235 118 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.235 118 G C 0.222 175.005 174.900 -0.196 0.000 0.997 118 G CA 0.158 45.215 45.100 -0.072 0.000 0.623 118 G HN 0.901 nan 8.290 nan 0.000 0.514 119 A N 0.447 122.960 122.820 -0.511 0.000 2.401 119 A HA 0.731 5.051 4.320 -0.000 0.000 0.259 119 A C 0.134 177.515 177.584 -0.339 0.000 1.103 119 A CA 0.198 51.872 52.037 -0.604 0.000 0.789 119 A CB 0.391 18.628 19.000 -1.272 0.000 1.035 119 A HN 0.895 nan 8.150 nan 0.000 0.491 120 L N 2.148 123.236 121.223 -0.225 0.000 2.343 120 L HA 0.549 4.889 4.340 -0.000 0.000 0.278 120 L C 1.157 177.918 176.870 -0.182 0.000 0.996 120 L CA 0.083 54.801 54.840 -0.203 0.000 0.831 120 L CB 1.656 43.617 42.059 -0.163 0.000 1.232 120 L HN 1.190 nan 8.230 nan 0.000 0.413 121 G N 2.804 111.484 108.800 -0.199 0.000 2.168 121 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 121 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 121 G C -0.063 174.929 174.900 0.154 0.000 0.997 121 G CA 0.483 45.527 45.100 -0.094 0.000 0.708 121 G HN 0.699 nan 8.290 nan 0.000 0.520 122 V N -2.824 117.117 119.914 0.045 0.000 3.078 122 V HA 0.874 4.994 4.120 -0.000 0.000 0.311 122 V C 0.032 176.174 176.094 0.079 0.000 1.138 122 V CA -0.505 61.863 62.300 0.114 0.000 1.007 122 V CB 2.130 34.011 31.823 0.097 0.000 1.045 122 V HN 0.383 nan 8.190 nan 0.000 0.432 123 D N 2.013 122.525 120.400 0.187 0.000 2.511 123 D HA 0.288 4.928 4.640 -0.000 0.000 0.276 123 D C 1.312 177.684 176.300 0.119 0.000 1.220 123 D CA -0.177 53.882 54.000 0.099 0.000 1.077 123 D CB 0.571 41.457 40.800 0.144 0.000 1.126 123 D HN 0.821 nan 8.370 nan 0.000 0.583 124 I N -3.051 117.502 120.570 -0.027 0.000 3.001 124 I HA -0.064 4.106 4.170 -0.000 0.000 0.268 124 I C 0.693 176.725 176.117 -0.143 0.000 1.267 124 I CA 0.748 62.041 61.300 -0.011 0.000 1.472 124 I CB -0.502 37.400 38.000 -0.163 0.000 1.089 124 I HN 0.215 nan 8.210 nan 0.000 0.468 125 H N 1.899 121.040 119.070 0.118 0.000 2.529 125 H HA 0.246 4.802 4.556 -0.000 0.000 0.277 125 H C 0.152 175.523 175.328 0.071 0.000 1.004 125 H CA 0.208 56.296 56.048 0.066 0.000 1.167 125 H CB -0.062 29.732 29.762 0.054 0.000 1.445 125 H HN 0.540 nan 8.280 nan 0.000 0.554 126 E N 0.168 120.483 120.200 0.192 0.000 3.070 126 E HA -0.194 4.156 4.350 -0.000 0.000 0.285 126 E C 0.306 176.970 176.600 0.105 0.000 0.972 126 E CA 0.409 56.907 56.400 0.162 0.000 0.915 126 E CB -0.954 28.819 29.700 0.121 0.000 1.466 126 E HN 0.391 nan 8.360 nan 0.000 0.432 127 K N 1.712 122.176 120.400 0.107 0.000 2.172 127 K HA 0.163 4.483 4.320 -0.000 0.000 0.276 127 K C -0.396 176.140 176.600 -0.107 0.000 1.013 127 K CA -0.572 55.708 56.287 -0.012 0.000 0.913 127 K CB 0.777 33.263 32.500 -0.023 0.000 1.055 127 K HN -0.153 nan 8.250 nan 0.000 0.461 128 D N 2.733 123.015 120.400 -0.197 0.000 2.372 128 D HA 0.145 4.785 4.640 -0.000 0.000 0.243 128 D C -0.331 175.681 176.300 -0.480 0.000 1.121 128 D CA 0.417 54.272 54.000 -0.242 0.000 0.898 128 D CB 0.528 41.091 40.800 -0.395 0.000 1.202 128 D HN 0.422 nan 8.370 nan 0.000 0.428 129 H N 0.396 119.432 119.070 -0.056 0.000 2.717 129 H HA 0.326 4.882 4.556 -0.000 0.000 0.366 129 H C -2.318 173.001 175.328 -0.015 0.000 1.132 129 H CA -1.630 54.378 56.048 -0.067 0.000 1.180 129 H CB 1.864 31.565 29.762 -0.102 0.000 1.678 129 H HN 0.061 nan 8.280 nan 0.000 0.537 130 P HA -0.015 nan 4.420 nan 0.000 0.268 130 P C 0.172 177.534 177.300 0.103 0.000 1.205 130 P CA 0.024 63.182 63.100 0.097 0.000 0.771 130 P CB 0.607 32.352 31.700 0.075 0.000 0.858 131 T N -0.181 114.448 114.554 0.124 0.000 2.934 131 T HA 0.248 4.598 4.350 -0.000 0.000 0.283 131 T C 1.086 175.839 174.700 0.089 0.000 1.005 131 T CA -0.575 61.563 62.100 0.062 0.000 1.041 131 T CB 0.469 69.333 68.868 -0.007 0.000 1.042 131 T HN 0.168 nan 8.240 nan 0.000 0.505 132 I N 1.361 121.983 120.570 0.086 0.000 2.454 132 I HA -0.006 4.163 4.170 -0.000 0.000 0.254 132 I C 1.962 177.846 176.117 -0.388 0.000 1.156 132 I CA 1.151 62.362 61.300 -0.148 0.000 1.433 132 I CB -0.506 37.309 38.000 -0.309 0.000 1.082 132 I HN 0.795 nan 8.210 nan 0.000 0.432 133 L N -0.105 120.927 121.223 -0.318 0.000 2.044 133 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 133 L C 2.379 179.228 176.870 -0.036 0.000 1.075 133 L CA 1.431 56.161 54.840 -0.182 0.000 0.747 133 L CB -0.437 41.648 42.059 0.045 0.000 0.903 133 L HN 0.213 nan 8.230 nan 0.000 0.435 134 E N -0.348 119.853 120.200 0.002 0.000 2.085 134 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 134 E C 2.158 178.772 176.600 0.024 0.000 0.994 134 E CA 1.893 58.318 56.400 0.041 0.000 0.801 134 E CB -0.189 29.559 29.700 0.080 0.000 0.743 134 E HN 0.543 nan 8.360 nan 0.000 0.453 135 M N 0.168 119.769 119.600 0.003 0.000 2.175 135 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 135 M C 2.399 178.685 176.300 -0.023 0.000 1.063 135 M CA 1.245 56.541 55.300 -0.006 0.000 1.119 135 M CB -0.065 32.529 32.600 -0.011 0.000 1.377 135 M HN 0.126 nan 8.290 nan 0.000 0.415 136 A N 0.552 123.343 122.820 -0.049 0.000 1.877 136 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 136 A C 2.148 179.758 177.584 0.043 0.000 1.186 136 A CA 1.934 53.968 52.037 -0.006 0.000 0.620 136 A CB -0.633 18.378 19.000 0.019 0.000 0.822 136 A HN 0.437 nan 8.150 nan 0.000 0.443 137 K N -0.258 120.173 120.400 0.052 0.000 2.009 137 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 137 K C 2.136 178.762 176.600 0.044 0.000 1.049 137 K CA 1.355 57.679 56.287 0.062 0.000 0.929 137 K CB -0.392 32.146 32.500 0.064 0.000 0.714 137 K HN 0.339 nan 8.250 nan 0.000 0.440 138 A N 0.786 123.626 122.820 0.033 0.000 1.986 138 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 138 A C 2.104 179.702 177.584 0.024 0.000 1.171 138 A CA 1.977 54.030 52.037 0.027 0.000 0.640 138 A CB -0.640 18.373 19.000 0.023 0.000 0.811 138 A HN 0.504 nan 8.150 nan 0.000 0.451 139 A N -2.177 120.657 122.820 0.023 0.000 2.251 139 A HA 0.437 4.757 4.320 -0.000 0.000 0.209 139 A C 1.670 179.272 177.584 0.031 0.000 1.187 139 A CA 1.096 53.146 52.037 0.021 0.000 0.823 139 A CB -0.789 18.218 19.000 0.011 0.000 0.846 139 A HN 1.891 nan 8.150 nan 0.000 0.486 140 G N -1.344 107.480 108.800 0.039 0.000 2.157 140 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.239 140 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.239 140 G C 0.019 174.957 174.900 0.064 0.000 0.982 140 G CA 0.200 45.327 45.100 0.045 0.000 0.650 140 G HN 0.403 nan 8.290 nan 0.000 0.527 141 L N 0.476 121.746 121.223 0.078 0.000 2.375 141 L HA 0.790 5.130 4.340 -0.000 0.000 0.268 141 L C 1.068 178.024 176.870 0.142 0.000 1.058 141 L CA -0.589 54.322 54.840 0.118 0.000 0.803 141 L CB 1.487 43.624 42.059 0.129 0.000 1.212 141 L HN 0.271 nan 8.230 nan 0.000 0.451 142 A N 0.770 123.704 122.820 0.189 0.000 2.322 142 A HA 0.624 4.944 4.320 -0.000 0.000 0.269 142 A C -0.044 177.677 177.584 0.230 0.000 1.094 142 A CA -0.213 51.926 52.037 0.169 0.000 0.807 142 A CB 0.470 19.553 19.000 0.138 0.000 1.047 142 A HN 0.726 nan 8.150 nan 0.000 0.487 143 T N -0.860 113.799 114.554 0.175 0.000 2.881 143 T HA 0.701 5.051 4.350 -0.000 0.000 0.290 143 T C -0.224 174.566 174.700 0.149 0.000 1.000 143 T CA 0.008 62.247 62.100 0.232 0.000 0.978 143 T CB 1.600 70.606 68.868 0.231 0.000 0.997 143 T HN 1.371 nan 8.240 nan 0.000 0.443 144 G N 1.303 110.188 108.800 0.142 0.000 2.542 144 G HA2 0.590 4.550 3.960 -0.000 0.000 0.311 144 G HA3 0.590 4.550 3.960 -0.000 0.000 0.311 144 G C -1.364 173.579 174.900 0.072 0.000 1.298 144 G CA -0.826 44.302 45.100 0.047 0.000 0.973 144 G HN 0.756 nan 8.290 nan 0.000 0.487 145 N N 1.021 119.759 118.700 0.063 0.000 2.577 145 N HA 0.444 5.184 4.740 -0.000 0.000 0.275 145 N C -1.351 174.184 175.510 0.043 0.000 1.091 145 N CA -0.262 52.837 53.050 0.081 0.000 0.843 145 N CB 1.921 40.472 38.487 0.107 0.000 1.295 145 N HN 0.238 nan 8.380 nan 0.000 0.530 146 V N 1.411 121.340 119.914 0.023 0.000 2.604 146 V HA 0.790 4.910 4.120 -0.000 0.000 0.305 146 V C -0.261 175.845 176.094 0.021 0.000 1.043 146 V CA -0.592 61.718 62.300 0.017 0.000 0.888 146 V CB 1.637 33.451 31.823 -0.014 0.000 0.995 146 V HN 0.674 nan 8.190 nan 0.000 0.429 147 S N 1.722 117.441 115.700 0.032 0.000 2.547 147 S HA 0.392 4.862 4.470 -0.000 0.000 0.270 147 S C 0.517 175.136 174.600 0.032 0.000 1.150 147 S CA 0.205 58.421 58.200 0.028 0.000 0.850 147 S CB 2.138 65.362 63.200 0.041 0.000 1.118 147 S HN 0.999 nan 8.310 nan 0.000 0.461 148 T N 0.804 115.368 114.554 0.016 0.000 3.129 148 T HA 0.541 4.891 4.350 -0.000 0.000 0.251 148 T C 0.801 175.522 174.700 0.035 0.000 1.117 148 T CA 0.405 62.516 62.100 0.018 0.000 1.034 148 T CB -0.116 68.744 68.868 -0.013 0.000 0.968 148 T HN 0.857 nan 8.240 nan 0.000 0.526 149 A N 1.282 124.127 122.820 0.042 0.000 2.274 149 A HA 0.572 4.892 4.320 -0.000 0.000 0.297 149 A C 0.021 177.632 177.584 0.045 0.000 1.191 149 A CA -0.908 51.160 52.037 0.052 0.000 0.889 149 A CB 0.423 19.460 19.000 0.062 0.000 1.294 149 A HN 0.510 nan 8.150 nan 0.000 0.506 150 E N -0.341 119.888 120.200 0.049 0.000 2.413 150 E HA 0.102 4.452 4.350 -0.000 0.000 0.263 150 E C 0.316 176.894 176.600 -0.037 0.000 1.015 150 E CA -0.075 56.338 56.400 0.021 0.000 0.916 150 E CB 0.420 30.147 29.700 0.046 0.000 0.947 150 E HN 0.507 nan 8.360 nan 0.000 0.440 151 L N 2.489 123.687 121.223 -0.041 0.000 2.362 151 L HA -0.202 4.138 4.340 -0.000 0.000 0.219 151 L C 1.777 178.553 176.870 -0.158 0.000 1.134 151 L CA 0.896 55.703 54.840 -0.055 0.000 0.807 151 L CB -0.174 41.880 42.059 -0.008 0.000 0.927 151 L HN 0.509 nan 8.230 nan 0.000 0.447 152 Q N -0.810 118.785 119.800 -0.343 0.000 2.389 152 Q HA -0.021 4.319 4.340 -0.000 0.000 0.204 152 Q C 0.495 176.135 176.000 -0.599 0.000 0.944 152 Q CA 0.260 55.660 55.803 -0.673 0.000 0.908 152 Q CB -0.190 27.632 28.738 -1.526 0.000 1.002 152 Q HN 0.271 nan 8.270 nan 0.000 0.493 153 D N -0.628 119.587 120.400 -0.308 0.000 2.378 153 D HA 0.083 4.723 4.640 -0.000 0.000 0.238 153 D C 0.958 177.251 176.300 -0.012 0.000 1.180 153 D CA 0.608 54.586 54.000 -0.036 0.000 0.895 153 D CB 0.807 41.642 40.800 0.059 0.000 1.192 153 D HN 0.127 nan 8.370 nan 0.000 0.438 154 A N 2.200 125.052 122.820 0.054 0.000 1.903 154 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 154 A C 2.127 179.707 177.584 -0.007 0.000 1.191 154 A CA 2.594 54.640 52.037 0.014 0.000 0.638 154 A CB -1.098 17.922 19.000 0.034 0.000 0.823 154 A HN 0.723 nan 8.150 nan 0.000 0.451 155 T N 0.367 114.956 114.554 0.057 0.000 2.652 155 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 155 T C -0.151 174.612 174.700 0.105 0.000 1.039 155 T CA 1.754 63.920 62.100 0.111 0.000 1.153 155 T CB -1.177 67.813 68.868 0.203 0.000 0.863 155 T HN 0.571 nan 8.240 nan 0.000 0.428 156 P HA 0.239 nan 4.420 nan 0.000 0.226 156 P C 1.384 178.686 177.300 0.003 0.000 1.161 156 P CA 0.862 64.001 63.100 0.065 0.000 0.804 156 P CB -0.091 31.635 31.700 0.044 0.000 0.829 157 A N 1.036 123.828 122.820 -0.048 0.000 1.969 157 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 157 A C 2.431 179.940 177.584 -0.125 0.000 1.169 157 A CA 1.721 53.700 52.037 -0.097 0.000 0.635 157 A CB -1.455 17.470 19.000 -0.125 0.000 0.810 157 A HN 0.206 nan 8.150 nan 0.000 0.445 158 A N -0.354 122.385 122.820 -0.136 0.000 2.070 158 A HA 0.003 4.323 4.320 -0.000 0.000 0.220 158 A C 1.971 179.437 177.584 -0.196 0.000 1.159 158 A CA 1.298 53.207 52.037 -0.213 0.000 0.656 158 A CB -0.496 18.327 19.000 -0.294 0.000 0.800 158 A HN 0.490 nan 8.150 nan 0.000 0.453 159 L N -0.686 120.483 121.223 -0.089 0.000 2.395 159 L HA -0.030 4.310 4.340 -0.000 0.000 0.218 159 L C 1.599 178.432 176.870 -0.061 0.000 1.130 159 L CA 0.966 55.788 54.840 -0.030 0.000 0.826 159 L CB 0.190 42.315 42.059 0.108 0.000 0.941 159 L HN 0.446 nan 8.230 nan 0.000 0.451 160 V N -5.629 114.220 119.914 -0.109 0.000 3.392 160 V HA 0.565 4.685 4.120 -0.000 0.000 0.294 160 V C 0.306 176.303 176.094 -0.162 0.000 1.561 160 V CA -0.110 62.136 62.300 -0.090 0.000 1.056 160 V CB 0.144 31.954 31.823 -0.021 0.000 0.882 160 V HN 0.059 nan 8.190 nan 0.000 0.440 161 A N 0.153 122.795 122.820 -0.296 0.000 2.435 161 A HA 0.861 5.181 4.320 -0.000 0.000 0.304 161 A C -1.051 176.248 177.584 -0.474 0.000 1.064 161 A CA -0.455 51.428 52.037 -0.257 0.000 0.727 161 A CB 1.132 20.044 19.000 -0.147 0.000 1.284 161 A HN 0.494 nan 8.150 nan 0.000 0.415 162 H N 1.746 120.795 119.070 -0.035 0.000 2.792 162 H HA 0.503 5.059 4.556 -0.000 0.000 0.298 162 H C -0.795 174.520 175.328 -0.022 0.000 1.042 162 H CA -0.253 55.773 56.048 -0.037 0.000 1.300 162 H CB 1.159 30.901 29.762 -0.033 0.000 1.431 162 H HN 0.689 nan 8.280 nan 0.000 0.496 163 V N 0.020 119.952 119.914 0.031 0.000 3.078 163 V HA 0.365 4.485 4.120 -0.000 0.000 0.311 163 V C 1.162 177.281 176.094 0.041 0.000 1.138 163 V CA -0.809 61.514 62.300 0.037 0.000 1.007 163 V CB 1.862 33.696 31.823 0.019 0.000 1.045 163 V HN 0.652 nan 8.190 nan 0.000 0.432 164 T N -1.834 112.767 114.554 0.078 0.000 3.088 164 T HA 0.196 4.546 4.350 -0.000 0.000 0.259 164 T C 0.728 175.522 174.700 0.156 0.000 1.122 164 T CA 0.877 63.068 62.100 0.151 0.000 1.095 164 T CB -0.093 68.868 68.868 0.155 0.000 0.930 164 T HN 1.279 nan 8.240 nan 0.000 0.508 165 S N 0.719 116.467 115.700 0.079 0.000 2.572 165 S HA 0.378 4.848 4.470 -0.000 0.000 0.274 165 S C 0.845 175.469 174.600 0.039 0.000 1.150 165 S CA -1.050 57.190 58.200 0.066 0.000 0.944 165 S CB 1.439 64.678 63.200 0.065 0.000 1.071 165 S HN 0.478 nan 8.310 nan 0.000 0.479 166 R N 3.235 123.752 120.500 0.028 0.000 2.293 166 R HA 0.044 4.384 4.340 -0.000 0.000 0.219 166 R C 0.940 177.323 176.300 0.139 0.000 1.091 166 R CA 1.016 57.154 56.100 0.062 0.000 1.004 166 R CB -0.386 29.944 30.300 0.050 0.000 0.865 166 R HN 0.493 nan 8.270 nan 0.000 0.469 167 K N 0.399 120.835 120.400 0.059 0.000 2.486 167 K HA 0.061 4.381 4.320 -0.000 0.000 0.194 167 K C 0.170 176.783 176.600 0.021 0.000 1.033 167 K CA 0.352 56.623 56.287 -0.027 0.000 1.004 167 K CB 0.246 32.706 32.500 -0.067 0.000 0.798 167 K HN 0.158 nan 8.250 nan 0.000 0.495 168 c N 2.391 121.053 118.600 0.104 0.000 3.247 168 c HA 0.132 4.702 4.570 -0.000 0.000 0.573 168 c C 1.273 175.473 174.090 0.183 0.000 1.106 168 c CA -0.828 55.560 56.329 0.098 0.000 1.209 168 c CB -2.210 40.332 42.510 0.054 0.000 1.460 168 c HN 0.364 nan 8.230 nan 0.000 0.634 169 Y N 1.680 121.952 120.300 -0.047 0.000 2.145 169 Y HA 0.104 4.654 4.550 -0.000 0.000 0.286 169 Y C 1.858 177.698 175.900 -0.099 0.000 1.145 169 Y CA 1.575 59.636 58.100 -0.066 0.000 1.148 169 Y CB -0.586 37.843 38.460 -0.052 0.000 0.981 169 Y HN 0.539 nan 8.280 nan 0.000 0.507 170 G N -2.937 105.922 108.800 0.098 0.000 3.022 170 G HA2 0.363 4.323 3.960 -0.000 0.000 0.284 170 G HA3 0.363 4.323 3.960 -0.000 0.000 0.284 170 G C -2.156 172.742 174.900 -0.005 0.000 1.375 170 G CA -1.051 44.045 45.100 -0.007 0.000 0.902 170 G HN -0.249 nan 8.290 nan 0.000 0.538 171 P HA -0.140 nan 4.420 nan 0.000 0.215 171 P C 2.209 179.509 177.300 -0.001 0.000 1.163 171 P CA 2.560 65.656 63.100 -0.007 0.000 0.894 171 P CB 0.105 31.802 31.700 -0.006 0.000 0.791 172 S N 0.127 115.825 115.700 -0.002 0.000 2.351 172 S HA -0.211 4.259 4.470 -0.000 0.000 0.220 172 S C 2.175 176.771 174.600 -0.006 0.000 1.035 172 S CA 1.515 59.712 58.200 -0.004 0.000 1.031 172 S CB -1.631 61.565 63.200 -0.007 0.000 0.928 172 S HN 0.156 nan 8.310 nan 0.000 0.433 173 A N 1.861 124.676 122.820 -0.008 0.000 1.908 173 A HA -0.126 4.193 4.320 -0.000 0.000 0.218 173 A C 2.395 179.978 177.584 -0.001 0.000 1.181 173 A CA 2.177 54.205 52.037 -0.015 0.000 0.627 173 A CB -1.584 17.401 19.000 -0.024 0.000 0.818 173 A HN 0.533 nan 8.150 nan 0.000 0.445 174 T N 0.094 114.654 114.554 0.010 0.000 2.746 174 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 174 T C 2.216 176.921 174.700 0.009 0.000 1.039 174 T CA 1.637 63.745 62.100 0.013 0.000 1.142 174 T CB -0.344 68.533 68.868 0.015 0.000 0.866 174 T HN 0.500 nan 8.240 nan 0.000 0.444 175 S N 1.675 117.378 115.700 0.005 0.000 2.382 175 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 175 S C 2.199 176.799 174.600 0.001 0.000 1.027 175 S CA 1.454 59.657 58.200 0.004 0.000 0.991 175 S CB -0.286 62.915 63.200 0.003 0.000 0.823 175 S HN 0.841 nan 8.310 nan 0.000 0.469 176 E N 1.255 121.454 120.200 -0.002 0.000 2.140 176 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 176 E C 1.605 178.203 176.600 -0.004 0.000 0.973 176 E CA 0.668 57.065 56.400 -0.005 0.000 0.829 176 E CB -0.142 29.552 29.700 -0.010 0.000 0.781 176 E HN 0.324 nan 8.360 nan 0.000 0.466 177 K N -0.426 119.973 120.400 -0.002 0.000 2.334 177 K HA 0.210 4.530 4.320 -0.000 0.000 0.195 177 K C 0.089 176.698 176.600 0.014 0.000 1.045 177 K CA 0.345 56.633 56.287 0.002 0.000 1.004 177 K CB 0.795 33.293 32.500 -0.003 0.000 0.837 177 K HN 0.074 nan 8.250 nan 0.000 0.510 178 c N 1.848 120.458 118.600 0.017 0.000 3.290 178 c HA 0.266 4.836 4.570 -0.000 0.000 0.206 178 c C -1.945 172.157 174.090 0.020 0.000 1.639 178 c CA -1.402 54.943 56.329 0.026 0.000 1.408 178 c CB 0.241 42.771 42.510 0.033 0.000 2.197 178 c HN 0.217 nan 8.230 nan 0.000 0.508 179 P HA -0.149 nan 4.420 nan 0.000 0.217 179 P C 1.708 179.015 177.300 0.012 0.000 1.151 179 P CA 2.004 65.110 63.100 0.010 0.000 0.849 179 P CB 0.117 31.820 31.700 0.006 0.000 0.787 180 G N -1.357 107.452 108.800 0.016 0.000 2.509 180 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 180 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 180 G C 1.240 176.152 174.900 0.020 0.000 1.124 180 G CA 0.626 45.736 45.100 0.016 0.000 0.776 180 G HN 0.351 nan 8.290 nan 0.000 0.547 181 N N 0.024 118.739 118.700 0.024 0.000 2.356 181 N HA 0.309 5.049 4.740 -0.000 0.000 0.178 181 N C 1.036 176.560 175.510 0.023 0.000 1.075 181 N CA 0.042 53.109 53.050 0.028 0.000 0.889 181 N CB 0.389 38.897 38.487 0.034 0.000 0.999 181 N HN 0.265 nan 8.380 nan 0.000 0.464 182 A N 0.901 123.732 122.820 0.019 0.000 2.546 182 A HA -0.017 4.303 4.320 -0.000 0.000 0.243 182 A C 1.261 178.856 177.584 0.018 0.000 1.063 182 A CA -0.132 51.914 52.037 0.016 0.000 0.757 182 A CB 0.095 19.102 19.000 0.012 0.000 0.991 182 A HN 0.271 nan 8.150 nan 0.000 0.503 183 L N 1.995 123.231 121.223 0.022 0.000 2.042 183 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 183 L C 2.562 179.444 176.870 0.021 0.000 1.076 183 L CA 2.640 57.496 54.840 0.028 0.000 0.749 183 L CB -0.476 41.607 42.059 0.040 0.000 0.893 183 L HN 0.887 nan 8.230 nan 0.000 0.432 184 E N -0.669 119.541 120.200 0.017 0.000 2.516 184 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 184 E C 1.281 177.885 176.600 0.007 0.000 1.069 184 E CA 0.752 57.159 56.400 0.011 0.000 0.876 184 E CB -0.097 29.609 29.700 0.010 0.000 0.843 184 E HN 0.388 nan 8.360 nan 0.000 0.530 185 K N -0.720 119.685 120.400 0.009 0.000 2.413 185 K HA 0.248 4.568 4.320 -0.000 0.000 0.204 185 K C 0.765 177.368 176.600 0.006 0.000 1.041 185 K CA 0.542 56.833 56.287 0.006 0.000 1.082 185 K CB 0.762 33.267 32.500 0.007 0.000 0.871 185 K HN 0.228 nan 8.250 nan 0.000 0.535 186 G N -0.494 108.311 108.800 0.008 0.000 2.213 186 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.236 186 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.236 186 G C 0.528 175.434 174.900 0.010 0.000 0.991 186 G CA -0.178 44.926 45.100 0.007 0.000 0.629 186 G HN 0.526 nan 8.290 nan 0.000 0.517 187 G N -0.426 108.382 108.800 0.014 0.000 2.653 187 G HA2 0.464 4.424 3.960 -0.000 0.000 0.265 187 G HA3 0.464 4.424 3.960 -0.000 0.000 0.265 187 G C 0.813 175.728 174.900 0.025 0.000 1.237 187 G CA 0.355 45.466 45.100 0.018 0.000 0.946 187 G HN 0.343 nan 8.290 nan 0.000 0.522 188 K N -0.326 120.092 120.400 0.030 0.000 2.432 188 K HA 0.270 4.590 4.320 -0.000 0.000 0.196 188 K C 1.241 177.866 176.600 0.042 0.000 1.038 188 K CA 0.783 57.094 56.287 0.040 0.000 0.986 188 K CB -0.049 32.481 32.500 0.050 0.000 0.782 188 K HN 0.967 nan 8.250 nan 0.000 0.485 189 G N 0.658 109.478 108.800 0.033 0.000 2.566 189 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.599 189 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.599 189 G C -0.306 174.601 174.900 0.012 0.000 1.292 189 G CA -0.496 44.619 45.100 0.024 0.000 0.922 189 G HN 0.224 nan 8.290 nan 0.000 0.514 190 S N -0.950 114.748 115.700 -0.004 0.000 2.606 190 S HA 0.457 4.927 4.470 -0.000 0.000 0.257 190 S C 1.865 176.441 174.600 -0.040 0.000 1.327 190 S CA 0.248 58.440 58.200 -0.014 0.000 0.984 190 S CB 0.704 63.888 63.200 -0.027 0.000 0.941 190 S HN 0.987 nan 8.310 nan 0.000 0.576 191 I N 0.882 121.425 120.570 -0.045 0.000 2.208 191 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 191 I C 2.696 178.725 176.117 -0.147 0.000 1.097 191 I CA 1.732 62.978 61.300 -0.090 0.000 1.363 191 I CB -0.985 36.951 38.000 -0.106 0.000 1.051 191 I HN 0.746 nan 8.210 nan 0.000 0.413 192 T N -0.143 114.286 114.554 -0.208 0.000 2.777 192 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 192 T C 1.745 176.286 174.700 -0.266 0.000 1.040 192 T CA 1.318 63.217 62.100 -0.335 0.000 1.141 192 T CB -0.235 68.296 68.868 -0.561 0.000 0.868 192 T HN 0.391 nan 8.240 nan 0.000 0.444 193 E N 1.132 121.222 120.200 -0.184 0.000 2.031 193 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 193 E C 2.558 179.119 176.600 -0.066 0.000 0.994 193 E CA 1.114 57.446 56.400 -0.113 0.000 0.800 193 E CB -0.132 29.539 29.700 -0.048 0.000 0.752 193 E HN 0.541 nan 8.360 nan 0.000 0.447 194 Q N 0.411 120.185 119.800 -0.044 0.000 2.124 194 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 194 Q C 2.418 178.409 176.000 -0.015 0.000 0.977 194 Q CA 0.892 56.691 55.803 -0.006 0.000 0.850 194 Q CB -0.178 28.566 28.738 0.010 0.000 0.901 194 Q HN 0.342 nan 8.270 nan 0.000 0.429 195 L N 0.526 121.713 121.223 -0.059 0.000 2.046 195 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 195 L C 2.056 178.916 176.870 -0.016 0.000 1.077 195 L CA 1.070 55.884 54.840 -0.044 0.000 0.747 195 L CB -0.087 41.925 42.059 -0.077 0.000 0.896 195 L HN 0.243 nan 8.230 nan 0.000 0.432 196 L N -0.133 121.050 121.223 -0.067 0.000 2.056 196 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 196 L C 2.359 179.288 176.870 0.099 0.000 1.078 196 L CA 1.012 55.828 54.840 -0.040 0.000 0.749 196 L CB -0.759 41.206 42.059 -0.157 0.000 0.901 196 L HN 0.380 nan 8.230 nan 0.000 0.433 197 N N 0.441 119.170 118.700 0.049 0.000 2.120 197 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 197 N C 1.887 177.453 175.510 0.093 0.000 1.024 197 N CA 1.529 54.627 53.050 0.079 0.000 0.852 197 N CB -0.308 38.224 38.487 0.076 0.000 1.003 197 N HN 0.291 nan 8.380 nan 0.000 0.424 198 A N 0.817 123.689 122.820 0.086 0.000 1.972 198 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 198 A C 1.047 178.695 177.584 0.107 0.000 1.169 198 A CA 0.698 52.787 52.037 0.088 0.000 0.635 198 A CB -0.484 18.559 19.000 0.072 0.000 0.810 198 A HN 0.395 nan 8.150 nan 0.000 0.446 199 R N -1.447 119.150 120.500 0.162 0.000 3.127 199 R HA -0.183 4.157 4.340 -0.000 0.000 0.247 199 R C 0.208 176.589 176.300 0.134 0.000 0.896 199 R CA 0.115 56.337 56.100 0.205 0.000 0.624 199 R CB -1.876 28.475 30.300 0.085 0.000 1.154 199 R HN 0.811 nan 8.270 nan 0.000 0.474 200 A N 0.856 123.765 122.820 0.148 0.000 2.386 200 A HA 0.099 4.419 4.320 -0.000 0.000 0.246 200 A C 1.056 178.704 177.584 0.107 0.000 1.089 200 A CA 0.070 52.179 52.037 0.120 0.000 0.790 200 A CB 0.281 19.356 19.000 0.125 0.000 1.042 200 A HN 0.552 nan 8.150 nan 0.000 0.497 201 D N -0.629 119.817 120.400 0.077 0.000 2.117 201 D HA -0.017 4.623 4.640 -0.000 0.000 0.198 201 D C 0.078 176.403 176.300 0.042 0.000 0.982 201 D CA 1.583 55.608 54.000 0.043 0.000 0.828 201 D CB 0.007 40.822 40.800 0.024 0.000 0.967 201 D HN 0.168 nan 8.370 nan 0.000 0.464 202 V N 0.810 120.748 119.914 0.040 0.000 2.482 202 V HA 0.269 4.389 4.120 -0.000 0.000 0.295 202 V C -0.487 175.628 176.094 0.034 0.000 1.026 202 V CA -0.421 61.892 62.300 0.021 0.000 0.856 202 V CB 2.130 33.936 31.823 -0.029 0.000 1.001 202 V HN -0.118 nan 8.190 nan 0.000 0.424 203 T N 6.985 121.557 114.554 0.030 0.000 2.847 203 T HA 0.696 5.046 4.350 -0.000 0.000 0.291 203 T C -0.686 174.004 174.700 -0.017 0.000 0.998 203 T CA -0.297 61.812 62.100 0.015 0.000 0.967 203 T CB 0.803 69.677 68.868 0.010 0.000 0.954 203 T HN 0.356 nan 8.240 nan 0.000 0.441 204 L N 2.689 123.925 121.223 0.022 0.000 2.410 204 L HA 0.908 5.248 4.340 -0.000 0.000 0.270 204 L C 0.548 177.486 176.870 0.114 0.000 0.983 204 L CA -0.626 54.266 54.840 0.087 0.000 0.822 204 L CB 2.076 44.262 42.059 0.211 0.000 1.285 204 L HN 0.893 nan 8.230 nan 0.000 0.409 205 G N 1.273 110.150 108.800 0.129 0.000 2.399 205 G HA2 0.455 4.415 3.960 -0.000 0.000 0.256 205 G HA3 0.455 4.415 3.960 -0.000 0.000 0.256 205 G C -0.911 174.042 174.900 0.089 0.000 1.236 205 G CA 0.029 45.210 45.100 0.135 0.000 0.914 205 G HN 0.801 nan 8.290 nan 0.000 0.482 206 G N -2.094 106.739 108.800 0.055 0.000 2.736 206 G HA2 0.629 4.589 3.960 -0.000 0.000 0.229 206 G HA3 0.629 4.589 3.960 -0.000 0.000 0.229 206 G C 1.061 175.962 174.900 0.002 0.000 1.380 206 G CA 0.584 45.703 45.100 0.032 0.000 1.040 206 G HN 2.382 nan 8.290 nan 0.000 0.568 207 G N -1.944 106.875 108.800 0.031 0.000 2.149 207 G HA2 0.136 4.096 3.960 -0.000 0.000 0.235 207 G HA3 0.136 4.096 3.960 -0.000 0.000 0.235 207 G C 1.099 176.076 174.900 0.129 0.000 1.018 207 G CA 0.991 46.136 45.100 0.074 0.000 0.728 207 G HN 1.603 nan 8.290 nan 0.000 0.508 208 A N -0.209 122.627 122.820 0.025 0.000 2.067 208 A HA 0.159 4.479 4.320 -0.000 0.000 0.219 208 A C 2.115 179.795 177.584 0.160 0.000 1.158 208 A CA 2.299 54.330 52.037 -0.009 0.000 0.661 208 A CB -0.289 18.631 19.000 -0.133 0.000 0.801 208 A HN 0.872 nan 8.150 nan 0.000 0.452 209 K N -0.192 120.287 120.400 0.132 0.000 2.044 209 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 209 K C 1.781 178.466 176.600 0.142 0.000 1.049 209 K CA 2.318 58.678 56.287 0.120 0.000 0.927 209 K CB -0.623 31.939 32.500 0.102 0.000 0.713 209 K HN 0.353 nan 8.250 nan 0.000 0.443 210 T N 0.322 114.976 114.554 0.165 0.000 2.881 210 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 210 T C 1.208 175.894 174.700 -0.024 0.000 1.068 210 T CA 1.203 63.339 62.100 0.059 0.000 1.131 210 T CB -0.307 68.557 68.868 -0.006 0.000 0.871 210 T HN 0.167 nan 8.240 nan 0.000 0.479 211 F N 1.481 121.404 119.950 -0.046 0.000 2.546 211 F HA 0.174 4.701 4.527 -0.000 0.000 0.298 211 F C 2.389 178.162 175.800 -0.044 0.000 1.120 211 F CA 0.049 58.009 58.000 -0.066 0.000 1.456 211 F CB -0.637 38.303 39.000 -0.100 0.000 1.088 211 F HN 0.147 nan 8.300 nan 0.000 0.572 212 A N -0.607 122.291 122.820 0.130 0.000 2.015 212 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 212 A C 1.228 178.835 177.584 0.038 0.000 1.163 212 A CA 0.429 52.510 52.037 0.072 0.000 0.646 212 A CB -0.558 18.476 19.000 0.057 0.000 0.806 212 A HN 0.297 nan 8.150 nan 0.000 0.448 213 E N 0.486 120.695 120.200 0.014 0.000 2.438 213 E HA 0.243 4.592 4.350 -0.000 0.000 0.261 213 E C -0.043 176.556 176.600 -0.003 0.000 1.103 213 E CA 0.755 57.153 56.400 -0.004 0.000 0.959 213 E CB 0.369 30.052 29.700 -0.028 0.000 0.958 213 E HN 0.484 nan 8.360 nan 0.000 0.447 214 T N -1.803 112.755 114.554 0.007 0.000 2.863 214 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 214 T C -0.228 174.488 174.700 0.027 0.000 1.009 214 T CA -1.087 61.027 62.100 0.024 0.000 0.989 214 T CB 1.689 70.578 68.868 0.035 0.000 1.004 214 T HN 0.499 nan 8.240 nan 0.000 0.455 215 A N 2.325 125.176 122.820 0.051 0.000 2.540 215 A HA 0.416 4.736 4.320 -0.000 0.000 0.239 215 A C 1.623 179.238 177.584 0.051 0.000 1.061 215 A CA 0.145 52.220 52.037 0.063 0.000 0.758 215 A CB -0.290 18.786 19.000 0.126 0.000 0.991 215 A HN 1.212 nan 8.150 nan 0.000 0.502 216 T N -0.539 114.038 114.554 0.037 0.000 3.088 216 T HA 0.462 4.812 4.350 -0.000 0.000 0.259 216 T C 0.666 175.382 174.700 0.026 0.000 1.122 216 T CA 1.035 63.151 62.100 0.026 0.000 1.095 216 T CB -0.305 68.574 68.868 0.018 0.000 0.930 216 T HN 1.811 nan 8.240 nan 0.000 0.508 217 A N -0.524 122.318 122.820 0.037 0.000 2.806 217 A HA 0.772 5.092 4.320 -0.000 0.000 0.310 217 A C 0.406 178.013 177.584 0.039 0.000 1.169 217 A CA -0.197 51.855 52.037 0.025 0.000 0.621 217 A CB 0.287 19.297 19.000 0.016 0.000 1.412 217 A HN 1.544 nan 8.150 nan 0.000 0.576 218 G N -0.835 107.970 108.800 0.009 0.000 2.828 218 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.463 218 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.463 218 G C 0.513 175.339 174.900 -0.122 0.000 1.394 218 G CA 1.026 46.120 45.100 -0.010 0.000 0.862 218 G HN 1.628 nan 8.290 nan 0.000 0.540 219 E N -0.920 119.072 120.200 -0.348 0.000 2.209 219 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 219 E C 1.012 177.155 176.600 -0.762 0.000 0.993 219 E CA 1.717 57.670 56.400 -0.746 0.000 0.819 219 E CB -0.067 28.776 29.700 -1.428 0.000 0.745 219 E HN 0.551 nan 8.360 nan 0.000 0.477 220 W N 2.048 123.355 121.300 0.012 0.000 2.937 220 W HA 0.243 4.903 4.660 -0.000 0.000 0.435 220 W C 0.262 176.785 176.519 0.007 0.000 0.912 220 W CA -0.760 56.593 57.345 0.013 0.000 2.209 220 W CB -0.507 28.964 29.460 0.019 0.000 1.144 220 W HN 0.160 nan 8.180 nan 0.000 0.762 221 Q N -0.059 119.801 119.800 0.100 0.000 2.394 221 Q HA 0.166 4.506 4.340 -0.000 0.000 0.303 221 Q C 1.653 177.700 176.000 0.078 0.000 1.117 221 Q CA 2.228 58.074 55.803 0.072 0.000 0.966 221 Q CB 0.570 29.318 28.738 0.018 0.000 1.275 221 Q HN 0.485 nan 8.270 nan 0.000 0.429 222 G N 1.930 110.767 108.800 0.063 0.000 2.382 222 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.259 222 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.259 222 G C -0.202 174.740 174.900 0.070 0.000 1.009 222 G CA 0.795 45.927 45.100 0.055 0.000 0.625 222 G HN 0.503 nan 8.290 nan 0.000 0.541 223 K N 1.751 122.215 120.400 0.107 0.000 2.118 223 K HA 0.513 4.833 4.320 -0.000 0.000 0.264 223 K C 0.992 177.643 176.600 0.084 0.000 1.000 223 K CA 0.287 56.641 56.287 0.111 0.000 0.929 223 K CB 0.814 33.422 32.500 0.179 0.000 1.021 223 K HN 0.521 nan 8.250 nan 0.000 0.463 224 T N -0.918 113.672 114.554 0.061 0.000 2.898 224 T HA 0.072 4.422 4.350 -0.000 0.000 0.301 224 T C 1.444 176.161 174.700 0.028 0.000 1.049 224 T CA -0.681 61.444 62.100 0.042 0.000 1.095 224 T CB 0.456 69.353 68.868 0.047 0.000 0.976 224 T HN 0.208 nan 8.240 nan 0.000 0.539 225 L N 0.975 122.194 121.223 -0.007 0.000 2.187 225 L HA -0.009 4.331 4.340 -0.000 0.000 0.213 225 L C 2.789 179.690 176.870 0.052 0.000 1.100 225 L CA 1.591 56.389 54.840 -0.071 0.000 0.765 225 L CB -1.341 40.556 42.059 -0.270 0.000 0.904 225 L HN 0.845 nan 8.230 nan 0.000 0.437 226 R N -0.436 120.155 120.500 0.151 0.000 2.073 226 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 226 R C 2.118 178.439 176.300 0.035 0.000 1.120 226 R CA 1.196 57.380 56.100 0.140 0.000 0.967 226 R CB -0.012 30.339 30.300 0.085 0.000 0.862 226 R HN 0.382 nan 8.270 nan 0.000 0.436 227 E N 0.419 120.639 120.200 0.033 0.000 2.058 227 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 227 E C 2.056 178.655 176.600 -0.002 0.000 0.997 227 E CA 1.711 58.129 56.400 0.030 0.000 0.801 227 E CB -0.055 29.677 29.700 0.055 0.000 0.746 227 E HN 0.410 nan 8.360 nan 0.000 0.450 228 Q N 0.389 120.157 119.800 -0.053 0.000 2.112 228 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 228 Q C 2.096 177.922 176.000 -0.291 0.000 0.987 228 Q CA 1.712 57.348 55.803 -0.279 0.000 0.858 228 Q CB -0.175 28.342 28.738 -0.369 0.000 0.905 228 Q HN 0.257 nan 8.270 nan 0.000 0.420 229 A N 0.334 123.073 122.820 -0.135 0.000 1.902 229 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 229 A C 1.991 179.628 177.584 0.088 0.000 1.181 229 A CA 1.721 53.731 52.037 -0.045 0.000 0.623 229 A CB -0.714 18.204 19.000 -0.137 0.000 0.818 229 A HN 0.523 nan 8.150 nan 0.000 0.443 230 Q N -0.113 119.702 119.800 0.024 0.000 2.046 230 Q HA -0.000 4.340 4.340 -0.000 0.000 0.200 230 Q C 2.029 178.055 176.000 0.044 0.000 0.975 230 Q CA 2.168 57.995 55.803 0.041 0.000 0.836 230 Q CB -0.655 28.095 28.738 0.020 0.000 0.896 230 Q HN 0.539 nan 8.270 nan 0.000 0.428 231 A N 0.270 123.107 122.820 0.028 0.000 2.076 231 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 231 A C 1.651 179.280 177.584 0.075 0.000 1.160 231 A CA 1.420 53.503 52.037 0.077 0.000 0.653 231 A CB -0.373 18.720 19.000 0.155 0.000 0.801 231 A HN 0.374 nan 8.150 nan 0.000 0.455 232 R N -1.541 118.956 120.500 -0.005 0.000 2.426 232 R HA 0.291 4.631 4.340 -0.000 0.000 0.263 232 R C 1.087 177.354 176.300 -0.055 0.000 0.961 232 R CA 0.471 56.566 56.100 -0.008 0.000 1.086 232 R CB 0.051 30.286 30.300 -0.108 0.000 1.186 232 R HN 0.615 nan 8.270 nan 0.000 0.537 233 G N 0.100 108.885 108.800 -0.024 0.000 2.175 233 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 233 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 233 G C -0.192 174.642 174.900 -0.111 0.000 0.982 233 G CA -0.436 44.618 45.100 -0.077 0.000 0.641 233 G HN 0.278 nan 8.290 nan 0.000 0.527 234 Y N 0.875 121.144 120.300 -0.052 0.000 2.497 234 Y HA 0.386 4.936 4.550 -0.000 0.000 0.334 234 Y C 1.096 176.959 175.900 -0.060 0.000 1.199 234 Y CA 0.659 58.723 58.100 -0.059 0.000 1.425 234 Y CB 0.769 39.184 38.460 -0.075 0.000 1.291 234 Y HN 0.258 nan 8.280 nan 0.000 0.562 235 Q N 4.476 124.341 119.800 0.107 0.000 2.421 235 Q HA 0.375 4.715 4.340 -0.000 0.000 0.242 235 Q C -1.680 174.327 176.000 0.011 0.000 1.024 235 Q CA -0.423 55.401 55.803 0.036 0.000 0.891 235 Q CB 0.144 28.889 28.738 0.011 0.000 1.222 235 Q HN 0.658 nan 8.270 nan 0.000 0.483 236 L N 5.180 126.385 121.223 -0.031 0.000 2.260 236 L HA 0.423 4.763 4.340 -0.000 0.000 0.289 236 L C -0.072 176.722 176.870 -0.127 0.000 1.057 236 L CA -0.787 53.985 54.840 -0.114 0.000 0.811 236 L CB 0.936 42.909 42.059 -0.143 0.000 1.184 236 L HN 0.416 nan 8.230 nan 0.000 0.429 237 V N 0.198 120.004 119.914 -0.180 0.000 2.994 237 V HA 0.773 4.893 4.120 -0.000 0.000 0.318 237 V C 0.470 176.399 176.094 -0.275 0.000 1.085 237 V CA 0.019 62.233 62.300 -0.143 0.000 0.998 237 V CB 1.825 33.627 31.823 -0.036 0.000 1.063 237 V HN 0.801 nan 8.190 nan 0.000 0.447 238 S N -1.034 114.596 115.700 -0.116 0.000 2.800 238 S HA 0.274 4.744 4.470 -0.000 0.000 0.266 238 S C -0.123 174.593 174.600 0.193 0.000 1.029 238 S CA 0.248 58.377 58.200 -0.119 0.000 1.302 238 S CB -0.258 62.880 63.200 -0.102 0.000 1.212 238 S HN 1.272 nan 8.310 nan 0.000 0.683 239 D N -0.135 120.462 120.400 0.328 0.000 2.677 239 D HA 0.557 5.197 4.640 -0.000 0.000 0.298 239 D C 0.968 177.391 176.300 0.205 0.000 1.250 239 D CA -0.061 54.103 54.000 0.274 0.000 0.888 239 D CB 1.134 42.000 40.800 0.111 0.000 1.397 239 D HN 0.040 nan 8.370 nan 0.000 0.461 240 A N 0.344 123.172 122.820 0.012 0.000 1.930 240 A HA 0.197 4.517 4.320 -0.000 0.000 0.217 240 A C 2.143 179.721 177.584 -0.009 0.000 1.175 240 A CA 2.594 54.591 52.037 -0.068 0.000 0.627 240 A CB -1.060 17.875 19.000 -0.109 0.000 0.815 240 A HN 0.734 nan 8.150 nan 0.000 0.443 241 A N 0.480 123.306 122.820 0.010 0.000 1.873 241 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 241 A C 2.523 180.123 177.584 0.025 0.000 1.186 241 A CA 2.332 54.374 52.037 0.010 0.000 0.616 241 A CB -1.072 17.933 19.000 0.009 0.000 0.823 241 A HN 0.940 nan 8.150 nan 0.000 0.442 242 S N -0.108 115.620 115.700 0.047 0.000 2.383 242 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 242 S C 1.845 176.483 174.600 0.063 0.000 1.030 242 S CA 1.517 59.746 58.200 0.047 0.000 1.002 242 S CB -0.668 62.559 63.200 0.047 0.000 0.829 242 S HN 0.486 nan 8.310 nan 0.000 0.467 243 L N 2.308 123.598 121.223 0.112 0.000 2.056 243 L HA 0.158 4.498 4.340 -0.000 0.000 0.207 243 L C 1.076 177.971 176.870 0.041 0.000 1.078 243 L CA 1.619 56.531 54.840 0.120 0.000 0.749 243 L CB -0.753 41.425 42.059 0.199 0.000 0.901 243 L HN 0.228 nan 8.230 nan 0.000 0.433 244 N N -0.697 118.009 118.700 0.012 0.000 2.389 244 N HA 0.078 4.818 4.740 -0.000 0.000 0.237 244 N C 0.598 176.105 175.510 -0.006 0.000 1.148 244 N CA 0.362 53.406 53.050 -0.009 0.000 0.854 244 N CB 0.487 38.958 38.487 -0.028 0.000 1.115 244 N HN 0.308 nan 8.380 nan 0.000 0.492 245 S N -0.738 114.964 115.700 0.003 0.000 2.604 245 S HA 0.140 4.610 4.470 -0.000 0.000 0.235 245 S C 0.687 175.286 174.600 -0.000 0.000 1.043 245 S CA -0.298 57.902 58.200 0.001 0.000 0.997 245 S CB 1.289 64.492 63.200 0.005 0.000 0.956 245 S HN -0.017 nan 8.310 nan 0.000 0.535 246 V N 3.708 123.623 119.914 0.002 0.000 2.585 246 V HA 0.107 4.227 4.120 -0.000 0.000 0.296 246 V C 1.416 177.503 176.094 -0.011 0.000 1.035 246 V CA 0.854 63.152 62.300 -0.003 0.000 1.084 246 V CB 1.040 32.863 31.823 0.001 0.000 0.953 246 V HN 0.571 nan 8.190 nan 0.000 0.483 247 T N 1.229 115.776 114.554 -0.012 0.000 2.990 247 T HA 0.337 4.687 4.350 -0.000 0.000 0.250 247 T C 0.214 174.903 174.700 -0.019 0.000 1.041 247 T CA -0.143 61.948 62.100 -0.015 0.000 1.010 247 T CB 0.302 69.164 68.868 -0.010 0.000 1.003 247 T HN 0.687 nan 8.240 nan 0.000 0.499 248 E N 0.119 120.307 120.200 -0.020 0.000 2.375 248 E HA 0.677 5.027 4.350 -0.000 0.000 0.280 248 E C -1.728 174.857 176.600 -0.025 0.000 0.972 248 E CA -0.957 55.429 56.400 -0.023 0.000 0.782 248 E CB 2.262 31.952 29.700 -0.017 0.000 1.229 248 E HN 0.250 nan 8.360 nan 0.000 0.439 249 A N 2.614 125.416 122.820 -0.030 0.000 2.385 249 A HA 0.743 5.063 4.320 -0.000 0.000 0.290 249 A C -1.048 176.520 177.584 -0.027 0.000 1.094 249 A CA -0.637 51.384 52.037 -0.027 0.000 0.729 249 A CB 0.323 19.305 19.000 -0.029 0.000 1.194 249 A HN 0.688 nan 8.150 nan 0.000 0.442 250 N N 0.790 119.471 118.700 -0.031 0.000 3.344 250 N HA 0.286 5.026 4.740 -0.000 0.000 0.296 250 N C 0.323 175.801 175.510 -0.053 0.000 1.571 250 N CA -0.713 52.320 53.050 -0.029 0.000 0.844 250 N CB 0.347 38.821 38.487 -0.022 0.000 1.718 250 N HN 0.155 nan 8.380 nan 0.000 0.589 251 Q N -0.673 119.099 119.800 -0.046 0.000 2.226 251 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 251 Q C 0.708 176.641 176.000 -0.112 0.000 0.975 251 Q CA 1.767 57.527 55.803 -0.073 0.000 0.866 251 Q CB -0.331 28.384 28.738 -0.039 0.000 0.915 251 Q HN 0.661 nan 8.270 nan 0.000 0.440 252 Q N -0.265 119.484 119.800 -0.085 0.000 2.408 252 Q HA 0.135 4.475 4.340 -0.000 0.000 0.205 252 Q C 0.502 176.439 176.000 -0.104 0.000 0.919 252 Q CA 0.521 56.272 55.803 -0.087 0.000 0.932 252 Q CB 0.568 29.277 28.738 -0.048 0.000 1.058 252 Q HN 0.010 nan 8.270 nan 0.000 0.517 253 K N 1.238 121.577 120.400 -0.101 0.000 3.206 253 K HA 0.232 4.552 4.320 -0.000 0.000 0.180 253 K C -2.723 173.823 176.600 -0.090 0.000 1.088 253 K CA -1.876 54.360 56.287 -0.085 0.000 0.872 253 K CB 0.994 33.466 32.500 -0.046 0.000 0.976 253 K HN 0.025 nan 8.250 nan 0.000 0.564 254 P HA -0.002 nan 4.420 nan 0.000 0.271 254 P C -0.758 176.582 177.300 0.066 0.000 1.218 254 P CA -0.581 62.463 63.100 -0.094 0.000 0.780 254 P CB 0.982 32.504 31.700 -0.296 0.000 0.901 255 L N 4.344 125.622 121.223 0.091 0.000 2.275 255 L HA 0.459 4.799 4.340 -0.000 0.000 0.288 255 L C -0.903 176.008 176.870 0.069 0.000 1.046 255 L CA -0.607 54.276 54.840 0.071 0.000 0.805 255 L CB 0.607 42.678 42.059 0.020 0.000 1.193 255 L HN 0.179 nan 8.230 nan 0.000 0.426 256 L N 5.567 126.782 121.223 -0.013 0.000 2.388 256 L HA 0.701 5.041 4.340 -0.000 0.000 0.267 256 L C -0.052 176.634 176.870 -0.307 0.000 0.995 256 L CA -0.111 54.631 54.840 -0.164 0.000 0.864 256 L CB 1.119 43.004 42.059 -0.290 0.000 1.216 256 L HN 0.688 nan 8.230 nan 0.000 0.430 257 G N 5.676 114.260 108.800 -0.359 0.000 2.327 257 G HA2 0.528 4.488 3.960 -0.000 0.000 0.302 257 G HA3 0.528 4.488 3.960 -0.000 0.000 0.302 257 G C -0.860 173.447 174.900 -0.990 0.000 1.113 257 G CA -0.363 44.262 45.100 -0.791 0.000 0.921 257 G HN 0.537 nan 8.290 nan 0.000 0.425 258 L N 3.092 123.709 121.223 -1.011 0.000 2.337 258 L HA 0.336 4.676 4.340 -0.000 0.000 0.269 258 L C -0.088 176.422 176.870 -0.600 0.000 1.018 258 L CA -0.656 53.779 54.840 -0.674 0.000 0.876 258 L CB 1.032 42.747 42.059 -0.574 0.000 1.236 258 L HN 0.550 nan 8.230 nan 0.000 0.436 259 F N 1.621 121.515 119.950 -0.093 0.000 2.727 259 F HA 0.479 5.006 4.527 -0.000 0.000 0.302 259 F C 1.073 176.845 175.800 -0.047 0.000 1.097 259 F CA -0.271 57.690 58.000 -0.065 0.000 1.330 259 F CB 0.306 39.272 39.000 -0.055 0.000 1.084 259 F HN 0.432 nan 8.300 nan 0.000 0.578 260 A N -0.788 122.077 122.820 0.075 0.000 2.608 260 A HA 0.409 4.729 4.320 -0.000 0.000 0.292 260 A C -0.145 177.450 177.584 0.019 0.000 1.066 260 A CA -0.586 51.483 52.037 0.053 0.000 0.676 260 A CB 0.215 19.256 19.000 0.069 0.000 1.277 260 A HN -0.027 nan 8.150 nan 0.000 0.413 261 D N -0.137 120.279 120.400 0.026 0.000 2.123 261 D HA 0.226 4.866 4.640 -0.000 0.000 0.200 261 D C 1.350 177.683 176.300 0.055 0.000 0.976 261 D CA 2.665 56.684 54.000 0.032 0.000 0.831 261 D CB 0.230 41.050 40.800 0.033 0.000 0.974 261 D HN 0.739 nan 8.370 nan 0.000 0.469 262 G N -1.133 107.701 108.800 0.057 0.000 3.407 262 G HA2 0.165 4.125 3.960 -0.000 0.000 0.187 262 G HA3 0.165 4.125 3.960 -0.000 0.000 0.187 262 G C -0.193 174.748 174.900 0.067 0.000 1.262 262 G CA -0.449 44.696 45.100 0.075 0.000 0.808 262 G HN -0.016 nan 8.290 nan 0.000 0.687 263 N N 0.632 119.371 118.700 0.066 0.000 2.482 263 N HA 0.229 4.969 4.740 -0.000 0.000 0.260 263 N C 0.241 175.781 175.510 0.050 0.000 1.236 263 N CA 0.144 53.229 53.050 0.058 0.000 0.938 263 N CB 0.814 39.334 38.487 0.056 0.000 1.128 263 N HN 0.264 nan 8.380 nan 0.000 0.448 264 M N 1.476 121.105 119.600 0.048 0.000 2.226 264 M HA 0.198 4.678 4.480 -0.000 0.000 0.324 264 M C -1.883 174.430 176.300 0.022 0.000 1.112 264 M CA -1.212 54.113 55.300 0.041 0.000 1.176 264 M CB 0.066 32.688 32.600 0.036 0.000 1.430 264 M HN 0.212 nan 8.290 nan 0.000 0.462 265 P HA 0.066 nan 4.420 nan 0.000 0.268 265 P C -0.864 176.435 177.300 -0.000 0.000 1.204 265 P CA -0.433 62.674 63.100 0.012 0.000 0.768 265 P CB 0.143 31.850 31.700 0.012 0.000 0.842 266 V N 1.683 121.601 119.914 0.005 0.000 3.083 266 V HA 0.346 4.466 4.120 -0.000 0.000 0.306 266 V C 1.684 177.783 176.094 0.009 0.000 1.077 266 V CA -0.396 61.896 62.300 -0.012 0.000 1.073 266 V CB 0.880 32.696 31.823 -0.011 0.000 1.081 266 V HN 0.416 nan 8.190 nan 0.000 0.474 267 R N 1.333 121.815 120.500 -0.030 0.000 2.066 267 R HA 0.054 4.394 4.340 -0.000 0.000 0.232 267 R C 0.004 176.479 176.300 0.292 0.000 1.131 267 R CA 1.301 57.413 56.100 0.021 0.000 0.955 267 R CB 0.095 30.256 30.300 -0.231 0.000 0.851 267 R HN 0.750 nan 8.270 nan 0.000 0.432 268 W N 0.100 121.386 121.300 -0.024 0.000 2.761 268 W HA 0.487 5.147 4.660 -0.000 0.000 0.340 268 W C -0.958 175.541 176.519 -0.033 0.000 1.072 268 W CA -0.984 56.345 57.345 -0.027 0.000 1.215 268 W CB 0.750 30.183 29.460 -0.044 0.000 1.420 268 W HN -0.079 nan 8.180 nan 0.000 0.519 269 L N 1.762 123.101 121.223 0.193 0.000 2.333 269 L HA 1.043 5.383 4.340 -0.000 0.000 0.269 269 L C 0.528 177.432 176.870 0.056 0.000 1.010 269 L CA -0.872 54.026 54.840 0.096 0.000 0.818 269 L CB 1.932 44.024 42.059 0.056 0.000 1.306 269 L HN 0.535 nan 8.230 nan 0.000 0.430 270 G N 0.595 109.417 108.800 0.037 0.000 2.559 270 G HA2 0.610 4.570 3.960 -0.000 0.000 0.291 270 G HA3 0.610 4.570 3.960 -0.000 0.000 0.291 270 G C -3.206 171.702 174.900 0.014 0.000 1.424 270 G CA -0.803 44.308 45.100 0.018 0.000 0.786 270 G HN 0.279 nan 8.290 nan 0.000 0.485 271 P HA 0.286 nan 4.420 nan 0.000 0.274 271 P C -0.234 177.068 177.300 0.003 0.000 1.231 271 P CA -0.421 62.685 63.100 0.011 0.000 0.790 271 P CB 0.845 32.556 31.700 0.019 0.000 0.951 272 K N 1.619 122.014 120.400 -0.007 0.000 2.258 272 K HA 0.439 4.759 4.320 -0.000 0.000 0.264 272 K C -0.039 176.555 176.600 -0.011 0.000 1.007 272 K CA -0.527 55.740 56.287 -0.034 0.000 0.941 272 K CB 0.265 32.743 32.500 -0.036 0.000 0.966 272 K HN 0.533 nan 8.250 nan 0.000 0.480 273 A N 2.002 124.805 122.820 -0.029 0.000 2.406 273 A HA 0.299 4.619 4.320 -0.000 0.000 0.243 273 A C -0.080 177.537 177.584 0.056 0.000 1.082 273 A CA 0.176 52.241 52.037 0.046 0.000 0.786 273 A CB 0.176 19.246 19.000 0.116 0.000 1.029 273 A HN 0.871 nan 8.150 nan 0.000 0.495 274 T N -1.840 112.769 114.554 0.092 0.000 2.841 274 T HA 0.480 4.830 4.350 -0.000 0.000 0.296 274 T C -0.552 174.240 174.700 0.153 0.000 1.166 274 T CA -0.522 61.644 62.100 0.110 0.000 1.007 274 T CB 0.618 69.541 68.868 0.092 0.000 1.253 274 T HN 0.658 nan 8.240 nan 0.000 0.511 275 Y N 1.858 122.174 120.300 0.027 0.000 2.650 275 Y HA 0.106 4.656 4.550 -0.000 0.000 0.331 275 Y C 1.277 177.217 175.900 0.067 0.000 1.165 275 Y CA 0.928 59.022 58.100 -0.010 0.000 1.473 275 Y CB -0.616 37.781 38.460 -0.105 0.000 1.224 275 Y HN 0.995 nan 8.280 nan 0.000 0.533 276 H N 2.170 120.954 119.070 -0.476 0.000 2.820 276 H HA -0.222 4.334 4.556 -0.000 0.000 0.295 276 H C 1.488 176.731 175.328 -0.142 0.000 1.187 276 H CA -0.041 55.775 56.048 -0.387 0.000 1.144 276 H CB -1.078 28.374 29.762 -0.517 0.000 1.354 276 H HN 1.013 nan 8.280 nan 0.000 0.395 277 G N 1.073 109.906 108.800 0.055 0.000 2.448 277 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 277 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 277 G C 1.617 176.541 174.900 0.039 0.000 1.127 277 G CA 0.892 46.026 45.100 0.057 0.000 0.766 277 G HN 0.686 nan 8.290 nan 0.000 0.552 278 N N 0.623 119.338 118.700 0.026 0.000 2.457 278 N HA 0.025 4.765 4.740 -0.000 0.000 0.180 278 N C 1.855 177.356 175.510 -0.015 0.000 1.050 278 N CA 0.573 53.631 53.050 0.012 0.000 0.906 278 N CB -0.108 38.383 38.487 0.008 0.000 0.968 278 N HN 0.437 nan 8.380 nan 0.000 0.445 279 I N 0.336 120.882 120.570 -0.039 0.000 2.810 279 I HA -0.003 4.167 4.170 -0.000 0.000 0.262 279 I C 0.834 176.937 176.117 -0.024 0.000 1.131 279 I CA 0.601 61.862 61.300 -0.064 0.000 1.453 279 I CB 0.066 37.969 38.000 -0.161 0.000 1.161 279 I HN -0.149 nan 8.210 nan 0.000 0.444 280 D N 0.966 121.368 120.400 0.004 0.000 2.354 280 D HA 0.127 4.767 4.640 -0.000 0.000 0.209 280 D C 0.363 176.681 176.300 0.029 0.000 1.015 280 D CA 0.640 54.656 54.000 0.026 0.000 0.867 280 D CB 0.417 41.251 40.800 0.057 0.000 0.933 280 D HN 0.242 nan 8.370 nan 0.000 0.520 281 K N 0.852 121.268 120.400 0.027 0.000 2.395 281 K HA 0.426 4.746 4.320 -0.000 0.000 0.247 281 K C -2.520 174.094 176.600 0.023 0.000 0.973 281 K CA -1.743 54.561 56.287 0.028 0.000 0.828 281 K CB 2.358 34.880 32.500 0.036 0.000 1.272 281 K HN -0.164 nan 8.250 nan 0.000 0.439 282 P HA 0.063 nan 4.420 nan 0.000 0.272 282 P C -0.853 176.463 177.300 0.027 0.000 1.230 282 P CA -0.399 62.713 63.100 0.020 0.000 0.788 282 P CB 0.530 32.240 31.700 0.016 0.000 0.949 283 A N 1.611 124.448 122.820 0.027 0.000 2.483 283 A HA 0.301 4.621 4.320 -0.000 0.000 0.238 283 A C 0.117 177.728 177.584 0.046 0.000 1.070 283 A CA -0.231 51.830 52.037 0.040 0.000 0.770 283 A CB -0.172 18.850 19.000 0.036 0.000 1.008 283 A HN 0.363 nan 8.150 nan 0.000 0.497 284 V N 1.873 121.827 119.914 0.067 0.000 2.472 284 V HA 0.483 4.603 4.120 -0.000 0.000 0.290 284 V C 0.381 176.539 176.094 0.106 0.000 1.037 284 V CA -0.287 62.054 62.300 0.068 0.000 0.908 284 V CB 1.725 33.586 31.823 0.063 0.000 0.985 284 V HN 0.940 nan 8.190 nan 0.000 0.454 285 T N 3.284 117.880 114.554 0.070 0.000 2.797 285 T HA 0.314 4.663 4.350 -0.000 0.000 0.279 285 T C -0.106 174.603 174.700 0.015 0.000 0.991 285 T CA -0.291 61.863 62.100 0.091 0.000 0.979 285 T CB 0.912 69.793 68.868 0.022 0.000 0.943 285 T HN 0.754 nan 8.240 nan 0.000 0.444 286 c N 3.137 121.726 118.600 -0.019 0.000 2.676 286 c HA 0.553 5.123 4.570 -0.000 0.000 0.416 286 c C 1.423 175.346 174.090 -0.278 0.000 1.299 286 c CA -0.562 55.649 56.329 -0.196 0.000 2.048 286 c CB -0.356 41.913 42.510 -0.402 0.000 2.713 286 c HN 0.961 nan 8.230 nan 0.000 0.624 287 T N 1.430 115.866 114.554 -0.197 0.000 2.829 287 T HA 0.530 4.880 4.350 -0.000 0.000 0.280 287 T C -2.951 171.663 174.700 -0.144 0.000 0.999 287 T CA -1.836 60.162 62.100 -0.169 0.000 0.983 287 T CB 1.519 70.345 68.868 -0.070 0.000 0.968 287 T HN 0.414 nan 8.240 nan 0.000 0.446 288 P HA 0.182 nan 4.420 nan 0.000 0.268 288 P C -0.515 176.820 177.300 0.058 0.000 1.204 288 P CA -0.329 62.775 63.100 0.007 0.000 0.768 288 P CB 0.262 31.962 31.700 -0.001 0.000 0.842 289 N N 4.910 123.682 118.700 0.120 0.000 2.420 289 N HA 0.062 4.802 4.740 -0.000 0.000 0.262 289 N C -1.520 174.022 175.510 0.054 0.000 1.144 289 N CA -2.077 51.021 53.050 0.080 0.000 0.952 289 N CB 0.141 38.682 38.487 0.091 0.000 1.081 289 N HN 0.208 nan 8.380 nan 0.000 0.480 290 P HA -0.070 nan 4.420 nan 0.000 0.230 290 P C 0.020 177.333 177.300 0.022 0.000 1.158 290 P CA 1.127 64.242 63.100 0.024 0.000 0.769 290 P CB 0.342 32.052 31.700 0.016 0.000 0.807 291 Q N -0.402 119.413 119.800 0.025 0.000 2.188 291 Q HA 0.131 4.471 4.340 -0.000 0.000 0.212 291 Q C 1.907 177.920 176.000 0.020 0.000 0.846 291 Q CA -0.248 55.567 55.803 0.020 0.000 0.989 291 Q CB 0.128 28.877 28.738 0.020 0.000 1.114 291 Q HN 0.364 nan 8.270 nan 0.000 0.488 292 R N -0.100 120.415 120.500 0.025 0.000 2.193 292 R HA 0.033 4.372 4.340 -0.000 0.000 0.213 292 R C 0.079 176.381 176.300 0.003 0.000 1.055 292 R CA 0.779 56.890 56.100 0.019 0.000 0.995 292 R CB -0.169 30.151 30.300 0.033 0.000 0.893 292 R HN 0.067 nan 8.270 nan 0.000 0.459 293 N N -0.437 118.266 118.700 0.005 0.000 5.971 293 N HA -0.224 4.516 4.740 -0.000 0.000 0.390 293 N C -0.671 174.829 175.510 -0.017 0.000 1.130 293 N CA 1.169 54.215 53.050 -0.005 0.000 2.259 293 N CB -0.587 37.895 38.487 -0.007 0.000 0.654 293 N HN 0.405 nan 8.380 nan 0.000 0.614 294 D N -1.529 118.860 120.400 -0.019 0.000 2.474 294 D HA 0.257 4.897 4.640 -0.000 0.000 0.213 294 D C 0.850 177.129 176.300 -0.036 0.000 1.120 294 D CA 0.735 54.719 54.000 -0.027 0.000 0.836 294 D CB 0.264 41.055 40.800 -0.015 0.000 1.019 294 D HN 0.434 nan 8.370 nan 0.000 0.507 295 S N -0.760 114.921 115.700 -0.031 0.000 2.540 295 S HA 0.221 4.691 4.470 -0.000 0.000 0.218 295 S C 0.294 174.863 174.600 -0.050 0.000 0.977 295 S CA -0.425 57.758 58.200 -0.028 0.000 0.918 295 S CB 0.456 63.654 63.200 -0.004 0.000 0.806 295 S HN -0.046 nan 8.310 nan 0.000 0.496 296 V N 4.954 124.819 119.914 -0.081 0.000 2.357 296 V HA 0.459 4.579 4.120 -0.000 0.000 0.284 296 V C -2.301 173.649 176.094 -0.239 0.000 1.018 296 V CA -2.161 60.052 62.300 -0.145 0.000 0.841 296 V CB 1.356 33.131 31.823 -0.079 0.000 0.991 296 V HN 0.289 nan 8.190 nan 0.000 0.437 297 P HA 0.132 nan 4.420 nan 0.000 0.268 297 P C 0.150 177.275 177.300 -0.292 0.000 1.205 297 P CA 0.116 62.980 63.100 -0.393 0.000 0.771 297 P CB 0.665 32.003 31.700 -0.602 0.000 0.858 298 T N 0.181 114.619 114.554 -0.193 0.000 2.754 298 T HA 0.081 4.431 4.350 -0.000 0.000 0.286 298 T C 1.297 175.908 174.700 -0.149 0.000 0.997 298 T CA -0.692 61.321 62.100 -0.145 0.000 0.982 298 T CB 0.294 69.099 68.868 -0.106 0.000 1.027 298 T HN 0.178 nan 8.240 nan 0.000 0.529 299 L N 1.348 122.496 121.223 -0.124 0.000 2.042 299 L HA 0.086 4.426 4.340 -0.000 0.000 0.210 299 L C 2.779 179.582 176.870 -0.113 0.000 1.076 299 L CA 2.364 57.135 54.840 -0.115 0.000 0.749 299 L CB -1.605 40.387 42.059 -0.111 0.000 0.893 299 L HN 0.934 nan 8.230 nan 0.000 0.432 300 A N -1.260 121.495 122.820 -0.108 0.000 1.902 300 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 300 A C 2.183 179.708 177.584 -0.098 0.000 1.181 300 A CA 1.856 53.835 52.037 -0.097 0.000 0.623 300 A CB -0.544 18.407 19.000 -0.083 0.000 0.818 300 A HN 0.660 nan 8.150 nan 0.000 0.443 301 Q N -1.010 118.725 119.800 -0.109 0.000 2.079 301 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 301 Q C 2.238 178.162 176.000 -0.127 0.000 0.974 301 Q CA 1.611 57.345 55.803 -0.116 0.000 0.840 301 Q CB -0.271 28.386 28.738 -0.134 0.000 0.898 301 Q HN 0.704 nan 8.270 nan 0.000 0.430 302 M N -0.160 119.354 119.600 -0.143 0.000 2.159 302 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 302 M C 2.134 178.372 176.300 -0.103 0.000 1.063 302 M CA 1.288 56.518 55.300 -0.117 0.000 1.110 302 M CB -0.346 32.195 32.600 -0.098 0.000 1.374 302 M HN 0.189 nan 8.290 nan 0.000 0.411 303 T N 0.097 114.585 114.554 -0.110 0.000 2.708 303 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 303 T C 1.366 175.978 174.700 -0.148 0.000 1.037 303 T CA 1.521 63.547 62.100 -0.123 0.000 1.146 303 T CB -0.348 68.454 68.868 -0.110 0.000 0.865 303 T HN 0.297 nan 8.240 nan 0.000 0.435 304 D N 0.512 120.836 120.400 -0.126 0.000 2.117 304 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 304 D C 2.213 178.425 176.300 -0.146 0.000 0.987 304 D CA 1.044 54.968 54.000 -0.127 0.000 0.829 304 D CB -0.175 40.573 40.800 -0.086 0.000 0.961 304 D HN 0.148 nan 8.370 nan 0.000 0.460 305 K N 0.738 121.063 120.400 -0.125 0.000 2.057 305 K HA 0.024 4.344 4.320 -0.000 0.000 0.206 305 K C 1.788 178.294 176.600 -0.156 0.000 1.050 305 K CA 1.424 57.642 56.287 -0.114 0.000 0.935 305 K CB -0.589 31.864 32.500 -0.078 0.000 0.715 305 K HN 0.022 nan 8.250 nan 0.000 0.439 306 A N 0.661 123.377 122.820 -0.173 0.000 1.902 306 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 306 A C 2.275 179.621 177.584 -0.396 0.000 1.181 306 A CA 1.690 53.590 52.037 -0.228 0.000 0.623 306 A CB -0.658 18.229 19.000 -0.189 0.000 0.818 306 A HN 0.349 nan 8.150 nan 0.000 0.443 307 I N -0.777 119.529 120.570 -0.441 0.000 2.179 307 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 307 I C 2.607 178.388 176.117 -0.560 0.000 1.088 307 I CA 1.788 62.676 61.300 -0.686 0.000 1.357 307 I CB -0.348 37.252 38.000 -0.667 0.000 1.051 307 I HN 0.556 nan 8.210 nan 0.000 0.409 308 E N 1.370 121.376 120.200 -0.323 0.000 2.058 308 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 308 E C 2.346 178.836 176.600 -0.183 0.000 0.997 308 E CA 1.392 57.680 56.400 -0.187 0.000 0.801 308 E CB -0.034 29.597 29.700 -0.115 0.000 0.746 308 E HN 0.451 nan 8.360 nan 0.000 0.450 309 L N 0.344 121.446 121.223 -0.203 0.000 2.156 309 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 309 L C 2.472 179.216 176.870 -0.209 0.000 1.095 309 L CA 0.577 55.318 54.840 -0.164 0.000 0.770 309 L CB -0.182 41.799 42.059 -0.130 0.000 0.914 309 L HN 0.229 nan 8.230 nan 0.000 0.439 310 L N -0.785 120.204 121.223 -0.390 0.000 2.270 310 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 310 L C 2.644 179.294 176.870 -0.366 0.000 1.104 310 L CA 0.873 55.435 54.840 -0.464 0.000 0.804 310 L CB -0.399 41.133 42.059 -0.878 0.000 0.937 310 L HN 0.287 nan 8.230 nan 0.000 0.450 311 S N -0.610 114.858 115.700 -0.386 0.000 2.555 311 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 311 S C 1.688 176.352 174.600 0.106 0.000 0.978 311 S CA 0.447 58.673 58.200 0.043 0.000 0.934 311 S CB -0.272 63.033 63.200 0.174 0.000 0.766 311 S HN 0.368 nan 8.310 nan 0.000 0.533 312 K N 1.558 121.971 120.400 0.022 0.000 2.365 312 K HA 0.080 4.400 4.320 -0.000 0.000 0.199 312 K C 0.692 177.332 176.600 0.068 0.000 1.045 312 K CA 0.316 56.629 56.287 0.043 0.000 0.962 312 K CB -0.182 32.324 32.500 0.009 0.000 0.759 312 K HN 0.332 nan 8.250 nan 0.000 0.469 313 N N 1.857 120.611 118.700 0.090 0.000 2.405 313 N HA -0.063 4.677 4.740 -0.000 0.000 0.260 313 N C 0.352 175.939 175.510 0.130 0.000 1.152 313 N CA 0.369 53.482 53.050 0.105 0.000 0.948 313 N CB 1.329 39.890 38.487 0.123 0.000 1.111 313 N HN -0.008 nan 8.380 nan 0.000 0.485 314 E N 3.385 123.641 120.200 0.093 0.000 2.204 314 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 314 E C 1.073 177.722 176.600 0.082 0.000 0.990 314 E CA 1.425 57.876 56.400 0.085 0.000 0.821 314 E CB 0.267 30.002 29.700 0.060 0.000 0.750 314 E HN 0.591 nan 8.360 nan 0.000 0.477 315 K N -1.225 119.224 120.400 0.082 0.000 2.103 315 K HA 0.138 4.458 4.320 -0.000 0.000 0.204 315 K C 0.818 177.466 176.600 0.080 0.000 1.052 315 K CA 0.765 57.093 56.287 0.069 0.000 0.945 315 K CB 0.224 32.761 32.500 0.062 0.000 0.722 315 K HN 0.206 nan 8.250 nan 0.000 0.443 316 G N 0.144 109.021 108.800 0.128 0.000 2.359 316 G HA2 0.178 4.138 3.960 -0.000 0.000 0.303 316 G HA3 0.178 4.138 3.960 -0.000 0.000 0.303 316 G C -1.629 173.417 174.900 0.243 0.000 1.293 316 G CA -0.730 44.450 45.100 0.135 0.000 0.964 316 G HN 0.168 nan 8.290 nan 0.000 0.531 317 F N -1.946 118.063 119.950 0.098 0.000 2.686 317 F HA 0.873 5.400 4.527 -0.000 0.000 0.311 317 F C -1.319 174.568 175.800 0.146 0.000 1.128 317 F CA -1.982 56.079 58.000 0.101 0.000 0.946 317 F CB 1.708 40.734 39.000 0.045 0.000 1.336 317 F HN 0.873 nan 8.300 nan 0.000 0.457 318 F N 3.672 123.784 119.950 0.271 0.000 2.507 318 F HA 0.830 5.357 4.527 -0.000 0.000 0.325 318 F C -2.062 173.915 175.800 0.297 0.000 1.116 318 F CA -1.220 56.876 58.000 0.160 0.000 0.930 318 F CB 1.835 40.889 39.000 0.091 0.000 1.146 318 F HN 0.750 nan 8.300 nan 0.000 0.447 319 L N 5.716 126.521 121.223 -0.697 0.000 2.436 319 L HA 0.495 4.835 4.340 -0.000 0.000 0.268 319 L C -1.617 174.787 176.870 -0.778 0.000 0.974 319 L CA -0.273 54.272 54.840 -0.491 0.000 0.826 319 L CB 2.112 44.145 42.059 -0.043 0.000 1.291 319 L HN 0.785 nan 8.230 nan 0.000 0.406 320 Q N 3.499 123.015 119.800 -0.473 0.000 2.316 320 Q HA 0.755 5.095 4.340 -0.000 0.000 0.264 320 Q C -1.933 174.011 176.000 -0.094 0.000 0.987 320 Q CA -0.748 54.922 55.803 -0.221 0.000 0.852 320 Q CB 2.022 30.813 28.738 0.090 0.000 1.287 320 Q HN 0.646 nan 8.270 nan 0.000 0.448 321 V N 4.020 123.877 119.914 -0.096 0.000 2.444 321 V HA 0.368 4.488 4.120 -0.000 0.000 0.294 321 V C -0.701 175.356 176.094 -0.062 0.000 1.022 321 V CA -0.687 61.569 62.300 -0.073 0.000 0.850 321 V CB 1.645 33.409 31.823 -0.098 0.000 0.992 321 V HN 0.805 nan 8.190 nan 0.000 0.426 322 E N 3.503 123.685 120.200 -0.029 0.000 2.165 322 E HA 0.520 4.870 4.350 -0.000 0.000 0.266 322 E C 0.039 176.614 176.600 -0.042 0.000 0.889 322 E CA -0.618 55.769 56.400 -0.022 0.000 0.756 322 E CB 1.893 31.619 29.700 0.043 0.000 1.131 322 E HN 0.825 nan 8.360 nan 0.000 0.411 323 G N 3.244 112.000 108.800 -0.074 0.000 2.639 323 G HA2 0.364 4.324 3.960 -0.000 0.000 0.312 323 G HA3 0.364 4.324 3.960 -0.000 0.000 0.312 323 G C 0.594 175.460 174.900 -0.056 0.000 0.911 323 G CA 0.199 45.246 45.100 -0.087 0.000 1.410 323 G HN 0.564 nan 8.290 nan 0.000 0.469 324 A N 2.036 124.844 122.820 -0.021 0.000 2.016 324 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 324 A C 2.261 179.862 177.584 0.029 0.000 1.162 324 A CA 1.271 53.320 52.037 0.019 0.000 0.662 324 A CB 0.168 19.195 19.000 0.044 0.000 0.812 324 A HN 0.486 nan 8.150 nan 0.000 0.450 325 S N -0.381 115.318 115.700 -0.002 0.000 2.575 325 S HA 0.205 4.675 4.470 -0.000 0.000 0.215 325 S C 1.426 176.013 174.600 -0.022 0.000 0.966 325 S CA -0.154 58.050 58.200 0.007 0.000 0.911 325 S CB -0.385 62.813 63.200 -0.003 0.000 0.780 325 S HN 0.530 nan 8.310 nan 0.000 0.514 326 I N 1.753 122.291 120.570 -0.052 0.000 2.099 326 I HA -0.256 3.914 4.170 -0.000 0.000 0.239 326 I C 2.418 178.488 176.117 -0.078 0.000 1.066 326 I CA 1.782 63.032 61.300 -0.083 0.000 1.324 326 I CB -0.371 37.568 38.000 -0.101 0.000 1.037 326 I HN 0.292 nan 8.210 nan 0.000 0.401 327 D N 0.986 121.377 120.400 -0.015 0.000 2.123 327 D HA -0.227 4.413 4.640 -0.000 0.000 0.196 327 D C 2.113 178.485 176.300 0.120 0.000 0.992 327 D CA 1.648 55.682 54.000 0.057 0.000 0.833 327 D CB 0.062 41.022 40.800 0.267 0.000 0.954 327 D HN 0.204 nan 8.370 nan 0.000 0.455 328 K N -0.587 119.923 120.400 0.183 0.000 2.148 328 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 328 K C 2.274 178.948 176.600 0.124 0.000 1.050 328 K CA 0.764 57.194 56.287 0.238 0.000 0.942 328 K CB 0.005 32.598 32.500 0.155 0.000 0.724 328 K HN 0.221 nan 8.250 nan 0.000 0.446 329 Q N 0.838 120.650 119.800 0.020 0.000 2.230 329 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 329 Q C 1.591 177.538 176.000 -0.089 0.000 0.963 329 Q CA 1.078 56.865 55.803 -0.027 0.000 0.866 329 Q CB -0.071 28.644 28.738 -0.037 0.000 0.931 329 Q HN 0.318 nan 8.270 nan 0.000 0.452 330 D N -0.054 120.242 120.400 -0.174 0.000 2.117 330 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 330 D C 1.661 177.842 176.300 -0.199 0.000 0.982 330 D CA 0.822 54.661 54.000 -0.267 0.000 0.828 330 D CB 0.205 40.503 40.800 -0.836 0.000 0.967 330 D HN 0.300 nan 8.370 nan 0.000 0.464 331 H N -0.001 119.052 119.070 -0.029 0.000 2.387 331 H HA -0.016 4.540 4.556 -0.000 0.000 0.299 331 H C 1.530 176.859 175.328 0.003 0.000 1.090 331 H CA 1.329 57.467 56.048 0.149 0.000 1.332 331 H CB -0.026 29.843 29.762 0.179 0.000 1.386 331 H HN 0.126 nan 8.280 nan 0.000 0.516 332 A N 0.248 123.100 122.820 0.053 0.000 2.278 332 A HA 0.423 4.743 4.320 -0.000 0.000 0.212 332 A C 1.418 178.877 177.584 -0.208 0.000 1.213 332 A CA 0.675 52.686 52.037 -0.043 0.000 0.840 332 A CB -0.340 18.648 19.000 -0.020 0.000 0.866 332 A HN 0.401 nan 8.150 nan 0.000 0.489 333 A N 0.063 122.607 122.820 -0.458 0.000 2.687 333 A HA -0.185 4.135 4.320 -0.000 0.000 0.299 333 A C 0.198 177.369 177.584 -0.689 0.000 1.497 333 A CA 0.928 52.294 52.037 -1.120 0.000 0.751 333 A CB -2.263 16.304 19.000 -0.722 0.000 1.048 333 A HN 0.594 nan 8.150 nan 0.000 0.464 334 N N -0.453 118.008 118.700 -0.398 0.000 2.696 334 N HA 0.394 5.134 4.740 -0.000 0.000 0.246 334 N C -1.896 173.597 175.510 -0.028 0.000 1.057 334 N CA -1.715 51.248 53.050 -0.144 0.000 0.867 334 N CB 1.210 39.649 38.487 -0.081 0.000 1.141 334 N HN 0.067 nan 8.380 nan 0.000 0.517 335 P HA -0.098 nan 4.420 nan 0.000 0.215 335 P C 1.302 178.620 177.300 0.029 0.000 1.157 335 P CA 1.113 64.284 63.100 0.118 0.000 0.874 335 P CB 0.401 32.187 31.700 0.142 0.000 0.790 336 c N -1.154 117.455 118.600 0.015 0.000 2.429 336 c HA -0.035 4.535 4.570 -0.000 0.000 0.277 336 c C 2.960 177.118 174.090 0.113 0.000 1.262 336 c CA 1.531 57.895 56.329 0.058 0.000 1.733 336 c CB -2.007 40.539 42.510 0.061 0.000 2.010 336 c HN 0.312 nan 8.230 nan 0.000 0.483 337 G N -0.736 108.096 108.800 0.053 0.000 2.421 337 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 337 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 337 G C 1.569 176.439 174.900 -0.049 0.000 1.171 337 G CA 0.946 46.056 45.100 0.017 0.000 0.775 337 G HN 0.665 nan 8.290 nan 0.000 0.543 338 Q N -0.159 119.618 119.800 -0.038 0.000 2.050 338 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 338 Q C 2.588 178.527 176.000 -0.103 0.000 0.980 338 Q CA 1.269 57.036 55.803 -0.059 0.000 0.840 338 Q CB -0.206 28.529 28.738 -0.006 0.000 0.898 338 Q HN 0.553 nan 8.270 nan 0.000 0.424 339 I N 0.181 120.698 120.570 -0.088 0.000 2.252 339 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 339 I C 2.358 178.236 176.117 -0.397 0.000 1.102 339 I CA 1.039 62.266 61.300 -0.123 0.000 1.385 339 I CB -0.559 37.420 38.000 -0.035 0.000 1.064 339 I HN 0.363 nan 8.210 nan 0.000 0.414 340 G N 0.338 108.782 108.800 -0.593 0.000 2.442 340 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 340 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 340 G C 1.510 175.983 174.900 -0.711 0.000 1.141 340 G CA 0.564 44.907 45.100 -1.261 0.000 0.763 340 G HN 0.274 nan 8.290 nan 0.000 0.554 341 E N 0.362 120.323 120.200 -0.397 0.000 2.274 341 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 341 E C 2.641 179.074 176.600 -0.280 0.000 0.996 341 E CA 0.861 57.093 56.400 -0.280 0.000 0.840 341 E CB -0.409 29.186 29.700 -0.175 0.000 0.772 341 E HN 0.360 nan 8.360 nan 0.000 0.491 342 T N 0.659 115.037 114.554 -0.294 0.000 2.851 342 T HA -0.040 4.310 4.350 -0.000 0.000 0.262 342 T C 2.147 176.606 174.700 -0.403 0.000 1.043 342 T CA 0.723 62.640 62.100 -0.305 0.000 1.140 342 T CB -0.130 68.603 68.868 -0.224 0.000 0.872 342 T HN -0.035 nan 8.240 nan 0.000 0.446 343 V N 2.171 121.860 119.914 -0.374 0.000 2.392 343 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 343 V C 2.439 178.358 176.094 -0.291 0.000 1.059 343 V CA 2.004 64.122 62.300 -0.302 0.000 1.051 343 V CB -0.605 31.005 31.823 -0.355 0.000 0.658 343 V HN 0.476 nan 8.190 nan 0.000 0.455 344 D N -0.196 120.012 120.400 -0.319 0.000 2.097 344 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 344 D C 1.955 178.124 176.300 -0.217 0.000 0.989 344 D CA 1.392 55.249 54.000 -0.239 0.000 0.827 344 D CB -0.173 40.487 40.800 -0.234 0.000 0.966 344 D HN 0.307 nan 8.370 nan 0.000 0.456 345 L N 0.521 121.594 121.223 -0.251 0.000 2.083 345 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 345 L C 1.729 178.440 176.870 -0.266 0.000 1.083 345 L CA 2.049 56.746 54.840 -0.239 0.000 0.752 345 L CB -0.858 41.053 42.059 -0.247 0.000 0.899 345 L HN 0.043 nan 8.230 nan 0.000 0.433 346 D N -0.792 119.393 120.400 -0.359 0.000 2.149 346 D HA -0.239 4.401 4.640 -0.000 0.000 0.198 346 D C 1.940 178.116 176.300 -0.207 0.000 0.990 346 D CA 1.564 55.343 54.000 -0.368 0.000 0.839 346 D CB 0.005 40.473 40.800 -0.554 0.000 0.948 346 D HN 0.553 nan 8.370 nan 0.000 0.460 347 E N -0.191 119.911 120.200 -0.164 0.000 2.077 347 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 347 E C 2.194 178.731 176.600 -0.105 0.000 0.989 347 E CA 0.952 57.290 56.400 -0.105 0.000 0.800 347 E CB -0.198 29.449 29.700 -0.089 0.000 0.746 347 E HN 0.404 nan 8.360 nan 0.000 0.452 348 A N 0.978 123.724 122.820 -0.124 0.000 1.902 348 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 348 A C 2.493 180.014 177.584 -0.106 0.000 1.181 348 A CA 1.145 53.114 52.037 -0.112 0.000 0.623 348 A CB -0.610 18.317 19.000 -0.122 0.000 0.818 348 A HN 0.115 nan 8.150 nan 0.000 0.443 349 V N -0.045 119.791 119.914 -0.130 0.000 2.407 349 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 349 V C 2.593 178.631 176.094 -0.093 0.000 1.055 349 V CA 2.162 64.390 62.300 -0.120 0.000 1.049 349 V CB -0.924 30.802 31.823 -0.160 0.000 0.662 349 V HN 0.626 nan 8.190 nan 0.000 0.455 350 Q N -0.542 119.203 119.800 -0.092 0.000 2.124 350 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 350 Q C 2.577 178.555 176.000 -0.036 0.000 0.977 350 Q CA 1.259 57.023 55.803 -0.065 0.000 0.850 350 Q CB -0.162 28.545 28.738 -0.052 0.000 0.901 350 Q HN 0.476 nan 8.270 nan 0.000 0.429 351 R N 0.256 120.735 120.500 -0.034 0.000 2.081 351 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 351 R C 2.089 178.410 176.300 0.035 0.000 1.131 351 R CA 1.353 57.448 56.100 -0.008 0.000 0.960 351 R CB -1.162 29.117 30.300 -0.036 0.000 0.856 351 R HN 0.279 nan 8.270 nan 0.000 0.436 352 A N 1.097 123.925 122.820 0.013 0.000 1.877 352 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 352 A C 2.394 180.044 177.584 0.111 0.000 1.186 352 A CA 1.183 53.263 52.037 0.072 0.000 0.620 352 A CB -0.602 18.409 19.000 0.018 0.000 0.822 352 A HN 0.205 nan 8.150 nan 0.000 0.443 353 L N -0.901 120.326 121.223 0.006 0.000 2.141 353 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 353 L C 2.624 179.459 176.870 -0.057 0.000 1.094 353 L CA 0.985 55.779 54.840 -0.078 0.000 0.763 353 L CB -0.418 41.529 42.059 -0.186 0.000 0.908 353 L HN 0.290 nan 8.230 nan 0.000 0.437 354 E N -0.061 120.141 120.200 0.004 0.000 2.072 354 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 354 E C 1.961 178.611 176.600 0.084 0.000 0.985 354 E CA 1.195 57.608 56.400 0.022 0.000 0.801 354 E CB -0.215 29.505 29.700 0.032 0.000 0.750 354 E HN 0.399 nan 8.360 nan 0.000 0.452 355 F N 1.090 121.042 119.950 0.003 0.000 2.113 355 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 355 F C 2.115 177.953 175.800 0.063 0.000 1.103 355 F CA 1.696 59.720 58.000 0.040 0.000 1.248 355 F CB -0.398 38.641 39.000 0.065 0.000 0.999 355 F HN 0.000 nan 8.300 nan 0.000 0.475 356 A N 0.320 123.218 122.820 0.131 0.000 1.933 356 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 356 A C 2.303 179.919 177.584 0.053 0.000 1.175 356 A CA 1.838 53.912 52.037 0.062 0.000 0.628 356 A CB -0.872 18.297 19.000 0.282 0.000 0.814 356 A HN 0.518 nan 8.150 nan 0.000 0.444 357 K N 0.075 120.490 120.400 0.024 0.000 2.097 357 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 357 K C 2.191 178.778 176.600 -0.021 0.000 1.050 357 K CA 1.578 57.889 56.287 0.040 0.000 0.938 357 K CB -0.099 32.361 32.500 -0.067 0.000 0.718 357 K HN 0.404 nan 8.250 nan 0.000 0.442 358 K N 1.077 121.419 120.400 -0.097 0.000 2.031 358 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 358 K C 1.785 178.276 176.600 -0.182 0.000 1.049 358 K CA 1.442 57.658 56.287 -0.118 0.000 0.939 358 K CB -0.150 32.285 32.500 -0.108 0.000 0.717 358 K HN 0.122 nan 8.250 nan 0.000 0.438 359 E N 0.394 120.380 120.200 -0.358 0.000 2.106 359 E HA -0.121 4.228 4.350 -0.000 0.000 0.192 359 E C 1.099 177.584 176.600 -0.190 0.000 0.984 359 E CA 1.520 57.693 56.400 -0.379 0.000 0.806 359 E CB -0.182 29.046 29.700 -0.787 0.000 0.750 359 E HN 0.629 nan 8.360 nan 0.000 0.458 360 G N 0.847 109.569 108.800 -0.131 0.000 2.245 360 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 360 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 360 G C 0.669 175.517 174.900 -0.087 0.000 0.985 360 G CA 0.585 45.640 45.100 -0.075 0.000 0.625 360 G HN 0.341 nan 8.290 nan 0.000 0.536 361 N N 0.654 119.298 118.700 -0.092 0.000 2.433 361 N HA 0.199 4.939 4.740 -0.000 0.000 0.270 361 N C -0.609 174.859 175.510 -0.070 0.000 1.354 361 N CA 0.278 53.281 53.050 -0.077 0.000 0.889 361 N CB 1.173 39.626 38.487 -0.057 0.000 1.285 361 N HN 0.278 nan 8.380 nan 0.000 0.503 362 T N 1.440 115.958 114.554 -0.059 0.000 2.812 362 T HA 0.323 4.673 4.350 -0.000 0.000 0.282 362 T C -0.412 174.286 174.700 -0.003 0.000 0.990 362 T CA -0.460 61.628 62.100 -0.020 0.000 0.960 362 T CB 1.970 70.884 68.868 0.077 0.000 0.948 362 T HN 0.033 nan 8.240 nan 0.000 0.438 363 L N 5.490 126.703 121.223 -0.016 0.000 2.276 363 L HA 0.697 5.037 4.340 -0.000 0.000 0.286 363 L C -0.948 175.944 176.870 0.036 0.000 1.061 363 L CA -0.175 54.662 54.840 -0.004 0.000 0.807 363 L CB 0.674 42.735 42.059 0.003 0.000 1.177 363 L HN 0.413 nan 8.230 nan 0.000 0.429 364 V N 6.860 126.826 119.914 0.088 0.000 2.495 364 V HA 0.529 4.649 4.120 -0.000 0.000 0.298 364 V C -0.010 176.102 176.094 0.030 0.000 1.031 364 V CA -0.440 61.903 62.300 0.071 0.000 0.871 364 V CB 1.678 33.578 31.823 0.129 0.000 0.988 364 V HN 0.658 nan 8.190 nan 0.000 0.432 365 I N 4.465 125.017 120.570 -0.031 0.000 2.498 365 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 365 I C -0.971 175.069 176.117 -0.128 0.000 1.032 365 I CA -0.873 60.382 61.300 -0.074 0.000 1.073 365 I CB 2.333 40.282 38.000 -0.085 0.000 1.251 365 I HN 0.260 nan 8.210 nan 0.000 0.426 366 V N 4.774 124.601 119.914 -0.146 0.000 2.483 366 V HA 0.696 4.816 4.120 -0.000 0.000 0.297 366 V C -0.157 175.801 176.094 -0.226 0.000 1.027 366 V CA -0.197 61.995 62.300 -0.180 0.000 0.855 366 V CB 1.782 33.514 31.823 -0.151 0.000 0.995 366 V HN 0.916 nan 8.190 nan 0.000 0.424 367 T N 2.851 117.244 114.554 -0.269 0.000 2.647 367 T HA 0.842 5.192 4.350 -0.000 0.000 0.302 367 T C -1.508 173.037 174.700 -0.258 0.000 1.389 367 T CA 0.402 62.319 62.100 -0.304 0.000 1.037 367 T CB 1.736 70.309 68.868 -0.492 0.000 1.755 367 T HN 1.148 nan 8.240 nan 0.000 0.467 368 A N 0.379 123.081 122.820 -0.197 0.000 2.527 368 A HA 0.679 4.999 4.320 -0.000 0.000 0.293 368 A C 0.413 177.955 177.584 -0.071 0.000 1.117 368 A CA 0.172 52.107 52.037 -0.170 0.000 0.723 368 A CB 1.291 20.190 19.000 -0.168 0.000 1.313 368 A HN 0.869 nan 8.150 nan 0.000 0.411 369 D N -0.360 119.958 120.400 -0.137 0.000 2.194 369 D HA 0.095 4.734 4.640 -0.000 0.000 0.204 369 D C 0.489 176.648 176.300 -0.236 0.000 0.964 369 D CA 2.061 56.099 54.000 0.062 0.000 0.846 369 D CB -0.318 40.620 40.800 0.231 0.000 0.962 369 D HN 0.824 nan 8.370 nan 0.000 0.490 370 H N -2.736 116.134 119.070 -0.333 0.000 2.917 370 H HA 0.720 5.276 4.556 -0.000 0.000 0.299 370 H C -1.153 173.948 175.328 -0.379 0.000 1.418 370 H CA -0.847 54.725 56.048 -0.793 0.000 1.138 370 H CB 0.688 30.127 29.762 -0.539 0.000 1.830 370 H HN 0.088 nan 8.280 nan 0.000 0.514 371 A N 0.134 122.929 122.820 -0.041 0.000 2.257 371 A HA 0.585 4.905 4.320 -0.000 0.000 0.290 371 A C -0.433 177.291 177.584 0.234 0.000 1.201 371 A CA -0.046 52.066 52.037 0.126 0.000 0.863 371 A CB 0.462 19.581 19.000 0.199 0.000 1.256 371 A HN 0.809 nan 8.150 nan 0.000 0.506 372 H N -3.000 116.146 119.070 0.126 0.000 3.199 372 H HA 0.610 5.166 4.556 -0.000 0.000 0.292 372 H C 0.954 176.342 175.328 0.101 0.000 1.600 372 H CA 0.212 56.340 56.048 0.133 0.000 1.235 372 H CB 1.485 31.294 29.762 0.079 0.000 1.839 372 H HN 0.596 nan 8.280 nan 0.000 0.623 373 A N 0.253 123.387 122.820 0.524 0.000 1.935 373 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 373 A C 0.835 178.448 177.584 0.049 0.000 1.178 373 A CA 0.942 53.149 52.037 0.283 0.000 0.640 373 A CB -0.679 18.570 19.000 0.415 0.000 0.825 373 A HN 0.543 nan 8.150 nan 0.000 0.447 374 S N 0.505 116.165 115.700 -0.067 0.000 2.546 374 S HA 0.301 4.771 4.470 -0.000 0.000 0.290 374 S C -0.293 174.167 174.600 -0.233 0.000 1.290 374 S CA -0.178 57.757 58.200 -0.443 0.000 1.069 374 S CB 0.276 63.233 63.200 -0.405 0.000 0.846 374 S HN 0.506 nan 8.310 nan 0.000 0.495 375 Q N 2.020 121.656 119.800 -0.273 0.000 2.394 375 Q HA 0.532 4.872 4.340 -0.000 0.000 0.273 375 Q C -0.905 175.030 176.000 -0.107 0.000 1.089 375 Q CA -0.704 55.024 55.803 -0.124 0.000 0.812 375 Q CB 2.205 30.900 28.738 -0.072 0.000 1.353 375 Q HN 0.740 nan 8.270 nan 0.000 0.438 376 I N 2.542 123.084 120.570 -0.047 0.000 2.342 376 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 376 I C -0.020 176.090 176.117 -0.011 0.000 1.010 376 I CA -0.590 60.699 61.300 -0.019 0.000 1.308 376 I CB 0.843 38.845 38.000 0.004 0.000 1.400 376 I HN 0.334 nan 8.210 nan 0.000 0.488 377 V N 2.974 122.885 119.914 -0.006 0.000 3.141 377 V HA 0.848 4.968 4.120 -0.000 0.000 0.312 377 V C 0.164 176.260 176.094 0.003 0.000 1.157 377 V CA -1.186 61.113 62.300 -0.001 0.000 1.041 377 V CB 1.467 33.289 31.823 -0.003 0.000 1.071 377 V HN 0.760 nan 8.190 nan 0.000 0.441 378 A N 1.537 124.358 122.820 0.001 0.000 2.520 378 A HA 0.483 4.803 4.320 -0.000 0.000 0.235 378 A C -1.261 176.320 177.584 -0.004 0.000 1.065 378 A CA -0.280 51.756 52.037 -0.001 0.000 0.764 378 A CB -0.545 18.453 19.000 -0.004 0.000 1.002 378 A HN 0.857 nan 8.150 nan 0.000 0.502 379 P HA -0.153 nan 4.420 nan 0.000 0.217 379 P C 0.530 177.819 177.300 -0.019 0.000 1.148 379 P CA 1.733 64.829 63.100 -0.006 0.000 0.828 379 P CB 0.051 31.748 31.700 -0.004 0.000 0.783 380 D N -2.669 117.716 120.400 -0.025 0.000 2.325 380 D HA -0.008 4.632 4.640 -0.000 0.000 0.225 380 D C -0.097 176.171 176.300 -0.054 0.000 1.096 380 D CA 0.090 54.065 54.000 -0.041 0.000 0.844 380 D CB -1.267 39.512 40.800 -0.035 0.000 0.925 380 D HN -0.038 nan 8.370 nan 0.000 0.513 381 T N 1.114 115.644 114.554 -0.040 0.000 2.934 381 T HA -0.026 4.324 4.350 -0.000 0.000 0.306 381 T C 0.194 174.848 174.700 -0.077 0.000 1.042 381 T CA 0.196 62.273 62.100 -0.038 0.000 1.145 381 T CB 0.868 69.728 68.868 -0.013 0.000 0.982 381 T HN 0.131 nan 8.240 nan 0.000 0.544 382 K N 2.090 122.446 120.400 -0.073 0.000 2.473 382 K HA 0.584 4.904 4.320 -0.000 0.000 0.246 382 K C -0.672 175.946 176.600 0.031 0.000 1.011 382 K CA -0.549 55.664 56.287 -0.123 0.000 0.984 382 K CB 0.381 32.788 32.500 -0.155 0.000 1.250 382 K HN 0.681 nan 8.250 nan 0.000 0.454 383 A N 3.558 126.429 122.820 0.086 0.000 2.311 383 A HA 0.573 4.893 4.320 -0.000 0.000 0.334 383 A C -1.950 175.758 177.584 0.207 0.000 1.139 383 A CA -1.387 50.725 52.037 0.126 0.000 0.830 383 A CB 0.709 19.766 19.000 0.095 0.000 1.234 383 A HN 0.671 nan 8.150 nan 0.000 0.483 384 P HA 0.094 nan 4.420 nan 0.000 0.240 384 P C 0.874 178.339 177.300 0.276 0.000 1.190 384 P CA 1.050 64.315 63.100 0.276 0.000 0.781 384 P CB 0.371 32.172 31.700 0.169 0.000 0.931 385 G N 0.588 109.521 108.800 0.222 0.000 2.975 385 G HA2 0.502 4.462 3.960 -0.000 0.000 0.159 385 G HA3 0.502 4.462 3.960 -0.000 0.000 0.159 385 G C -0.618 174.427 174.900 0.243 0.000 1.525 385 G CA -0.543 44.683 45.100 0.210 0.000 1.075 385 G HN 0.065 nan 8.290 nan 0.000 0.574 386 L N 1.061 122.421 121.223 0.229 0.000 2.307 386 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 386 L C 0.131 177.151 176.870 0.250 0.000 1.023 386 L CA -0.661 54.311 54.840 0.221 0.000 0.810 386 L CB 1.924 44.089 42.059 0.177 0.000 1.231 386 L HN 0.678 nan 8.230 nan 0.000 0.423 387 T N -0.017 114.647 114.554 0.183 0.000 2.887 387 T HA 0.669 5.019 4.350 -0.000 0.000 0.292 387 T C -0.918 173.865 174.700 0.139 0.000 1.087 387 T CA -0.863 61.336 62.100 0.164 0.000 1.009 387 T CB 2.598 71.524 68.868 0.096 0.000 1.203 387 T HN 0.614 nan 8.240 nan 0.000 0.518 388 Q N -0.242 119.635 119.800 0.128 0.000 2.386 388 Q HA 0.607 4.947 4.340 -0.000 0.000 0.274 388 Q C -1.995 174.059 176.000 0.089 0.000 1.011 388 Q CA -0.964 54.902 55.803 0.105 0.000 0.867 388 Q CB 2.078 30.890 28.738 0.122 0.000 1.409 388 Q HN 1.175 nan 8.270 nan 0.000 0.395 389 A N 3.697 126.560 122.820 0.071 0.000 2.301 389 A HA 0.774 5.094 4.320 -0.000 0.000 0.312 389 A C -1.219 176.420 177.584 0.091 0.000 1.182 389 A CA -0.421 51.657 52.037 0.068 0.000 0.826 389 A CB 0.504 19.530 19.000 0.044 0.000 1.134 389 A HN 0.635 nan 8.150 nan 0.000 0.501 390 L N 1.870 123.165 121.223 0.120 0.000 2.381 390 L HA 0.372 4.712 4.340 -0.000 0.000 0.268 390 L C -0.280 176.685 176.870 0.159 0.000 0.997 390 L CA -0.496 54.459 54.840 0.192 0.000 0.818 390 L CB 2.260 44.503 42.059 0.307 0.000 1.310 390 L HN 0.777 nan 8.230 nan 0.000 0.416 391 N N 0.767 119.555 118.700 0.147 0.000 2.420 391 N HA 0.300 5.040 4.740 -0.000 0.000 0.249 391 N C -0.176 175.237 175.510 -0.162 0.000 1.033 391 N CA -0.385 52.672 53.050 0.011 0.000 0.944 391 N CB 1.101 39.586 38.487 -0.003 0.000 1.113 391 N HN 0.675 nan 8.380 nan 0.000 0.502 392 T N -1.156 113.272 114.554 -0.210 0.000 2.810 392 T HA 0.137 4.487 4.350 -0.000 0.000 0.277 392 T C 1.221 175.702 174.700 -0.364 0.000 0.973 392 T CA -0.555 61.289 62.100 -0.427 0.000 0.949 392 T CB 1.222 69.969 68.868 -0.202 0.000 1.075 392 T HN 0.393 nan 8.240 nan 0.000 0.537 393 K N -0.245 119.939 120.400 -0.359 0.000 2.280 393 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 393 K C 1.075 177.593 176.600 -0.136 0.000 1.047 393 K CA 1.367 57.523 56.287 -0.218 0.000 0.942 393 K CB -0.217 32.188 32.500 -0.158 0.000 0.739 393 K HN 0.546 nan 8.250 nan 0.000 0.457 394 D N -0.271 120.057 120.400 -0.120 0.000 2.363 394 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 394 D C 0.796 177.054 176.300 -0.070 0.000 0.994 394 D CA 1.075 55.028 54.000 -0.079 0.000 0.890 394 D CB 0.359 41.122 40.800 -0.062 0.000 0.906 394 D HN 0.472 nan 8.370 nan 0.000 0.530 395 G N 0.587 109.335 108.800 -0.086 0.000 2.182 395 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.248 395 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.248 395 G C 0.199 175.070 174.900 -0.049 0.000 1.042 395 G CA 0.305 45.366 45.100 -0.066 0.000 0.775 395 G HN 0.634 nan 8.290 nan 0.000 0.501 396 A N -1.303 121.487 122.820 -0.050 0.000 2.479 396 A HA 0.903 5.223 4.320 -0.000 0.000 0.296 396 A C -0.121 177.450 177.584 -0.021 0.000 1.121 396 A CA -0.299 51.720 52.037 -0.030 0.000 0.743 396 A CB 1.954 20.938 19.000 -0.026 0.000 1.323 396 A HN 1.212 nan 8.150 nan 0.000 0.415 397 V N 1.782 121.694 119.914 -0.004 0.000 2.546 397 V HA 0.463 4.583 4.120 -0.000 0.000 0.284 397 V C 0.208 176.317 176.094 0.026 0.000 1.050 397 V CA 0.023 62.332 62.300 0.015 0.000 0.981 397 V CB 1.173 33.004 31.823 0.015 0.000 0.990 397 V HN 0.892 nan 8.190 nan 0.000 0.474 398 M N 5.537 125.169 119.600 0.053 0.000 2.321 398 M HA 0.654 5.134 4.480 -0.000 0.000 0.315 398 M C -1.582 174.759 176.300 0.068 0.000 1.052 398 M CA -0.425 54.912 55.300 0.061 0.000 0.936 398 M CB 1.864 34.519 32.600 0.091 0.000 1.639 398 M HN 0.422 nan 8.290 nan 0.000 0.433 399 V N 5.934 125.876 119.914 0.047 0.000 2.513 399 V HA 0.534 4.654 4.120 -0.000 0.000 0.299 399 V C -0.318 175.796 176.094 0.034 0.000 1.035 399 V CA -0.534 61.794 62.300 0.046 0.000 0.889 399 V CB 1.932 33.771 31.823 0.027 0.000 0.988 399 V HN 0.951 nan 8.190 nan 0.000 0.440 400 M N 3.223 122.849 119.600 0.043 0.000 2.456 400 M HA 0.549 5.029 4.480 -0.000 0.000 0.324 400 M C -0.362 175.925 176.300 -0.021 0.000 1.124 400 M CA -0.199 55.091 55.300 -0.017 0.000 0.959 400 M CB 2.200 34.803 32.600 0.005 0.000 1.692 400 M HN 0.639 nan 8.290 nan 0.000 0.444 401 S N 1.598 117.203 115.700 -0.158 0.000 2.526 401 S HA 0.687 5.157 4.470 -0.000 0.000 0.293 401 S C -1.909 172.505 174.600 -0.310 0.000 1.092 401 S CA -0.499 57.649 58.200 -0.087 0.000 0.980 401 S CB 0.853 64.038 63.200 -0.024 0.000 1.048 401 S HN 0.538 nan 8.310 nan 0.000 0.483 402 Y N 2.085 122.429 120.300 0.073 0.000 2.426 402 Y HA 0.530 5.080 4.550 -0.000 0.000 0.325 402 Y C 0.942 176.895 175.900 0.088 0.000 0.989 402 Y CA -0.698 57.451 58.100 0.082 0.000 1.284 402 Y CB 1.919 40.426 38.460 0.079 0.000 1.104 402 Y HN 0.844 nan 8.280 nan 0.000 0.481 403 G N 1.625 110.524 108.800 0.165 0.000 4.379 403 G HA2 0.012 3.972 3.960 -0.000 0.000 0.290 403 G HA3 0.012 3.972 3.960 -0.000 0.000 0.290 403 G C 0.095 175.065 174.900 0.117 0.000 1.065 403 G CA -0.436 44.747 45.100 0.138 0.000 0.833 403 G HN 0.574 nan 8.290 nan 0.000 0.512 404 N N -0.881 117.899 118.700 0.132 0.000 2.238 404 N HA 0.241 4.980 4.740 -0.000 0.000 0.235 404 N C -0.279 175.289 175.510 0.097 0.000 1.209 404 N CA -0.493 52.620 53.050 0.104 0.000 0.879 404 N CB 1.006 39.554 38.487 0.101 0.000 1.136 404 N HN -0.014 nan 8.380 nan 0.000 0.517 405 S N -0.555 115.208 115.700 0.104 0.000 2.562 405 S HA 0.266 4.736 4.470 -0.000 0.000 0.274 405 S C -0.419 174.223 174.600 0.069 0.000 1.160 405 S CA -0.528 57.721 58.200 0.081 0.000 0.933 405 S CB 1.127 64.380 63.200 0.089 0.000 1.100 405 S HN 0.195 nan 8.310 nan 0.000 0.468 406 E N 1.575 121.801 120.200 0.045 0.000 2.478 406 E HA 0.063 4.413 4.350 -0.000 0.000 0.194 406 E C 0.387 177.000 176.600 0.022 0.000 1.045 406 E CA 0.204 56.620 56.400 0.028 0.000 0.868 406 E CB 0.309 30.017 29.700 0.012 0.000 0.885 406 E HN 0.644 nan 8.360 nan 0.000 0.505 407 E N 0.928 121.145 120.200 0.027 0.000 2.620 407 E HA 0.003 4.353 4.350 -0.000 0.000 0.255 407 E C 0.294 176.908 176.600 0.024 0.000 1.346 407 E CA -0.231 56.180 56.400 0.018 0.000 1.013 407 E CB 0.375 30.083 29.700 0.013 0.000 1.131 407 E HN -0.039 nan 8.360 nan 0.000 0.608 408 D N -0.077 120.331 120.400 0.013 0.000 2.264 408 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 408 D C 0.538 176.856 176.300 0.031 0.000 0.966 408 D CA 1.005 55.013 54.000 0.013 0.000 0.864 408 D CB 0.156 40.955 40.800 -0.002 0.000 0.933 408 D HN 0.131 nan 8.370 nan 0.000 0.499 409 S N 0.233 115.961 115.700 0.048 0.000 2.502 409 S HA 0.218 4.688 4.470 -0.000 0.000 0.304 409 S C -0.289 174.426 174.600 0.191 0.000 1.097 409 S CA -0.854 57.414 58.200 0.113 0.000 1.045 409 S CB 1.353 64.572 63.200 0.031 0.000 1.019 409 S HN -0.180 nan 8.310 nan 0.000 0.481 410 Q N 2.444 122.410 119.800 0.277 0.000 2.454 410 Q HA 0.276 4.616 4.340 -0.000 0.000 0.247 410 Q C -0.039 176.151 176.000 0.317 0.000 1.028 410 Q CA 0.171 56.145 55.803 0.286 0.000 0.910 410 Q CB 0.457 29.396 28.738 0.334 0.000 1.276 410 Q HN 0.676 nan 8.270 nan 0.000 0.489 411 E N 0.838 121.148 120.200 0.183 0.000 2.214 411 E HA 0.211 4.561 4.350 -0.000 0.000 0.274 411 E C -0.377 176.170 176.600 -0.088 0.000 0.977 411 E CA -0.431 55.993 56.400 0.041 0.000 0.827 411 E CB 0.838 30.560 29.700 0.037 0.000 1.130 411 E HN 0.477 nan 8.360 nan 0.000 0.394 412 H N 0.295 119.184 119.070 -0.302 0.000 2.822 412 H HA 0.106 4.662 4.556 -0.000 0.000 0.373 412 H C 0.499 175.756 175.328 -0.119 0.000 1.223 412 H CA 0.173 55.967 56.048 -0.422 0.000 1.436 412 H CB 0.714 30.205 29.762 -0.452 0.000 1.439 412 H HN 0.444 nan 8.280 nan 0.000 0.618 413 T N -1.767 112.868 114.554 0.134 0.000 2.901 413 T HA 0.388 4.738 4.350 -0.000 0.000 0.293 413 T C 1.004 175.855 174.700 0.251 0.000 1.084 413 T CA -0.566 61.632 62.100 0.163 0.000 1.008 413 T CB 1.717 70.672 68.868 0.145 0.000 1.170 413 T HN 0.621 nan 8.240 nan 0.000 0.509 414 G N 0.115 109.057 108.800 0.237 0.000 3.088 414 G HA2 0.243 4.203 3.960 -0.000 0.000 0.217 414 G HA3 0.243 4.203 3.960 -0.000 0.000 0.217 414 G C 0.557 175.597 174.900 0.233 0.000 1.159 414 G CA -0.092 45.183 45.100 0.292 0.000 0.760 414 G HN 0.870 nan 8.290 nan 0.000 0.550 415 S N 0.896 116.736 115.700 0.233 0.000 2.552 415 S HA 0.149 4.619 4.470 -0.000 0.000 0.289 415 S C 1.024 175.777 174.600 0.255 0.000 1.304 415 S CA -0.463 57.848 58.200 0.185 0.000 1.063 415 S CB 0.300 63.599 63.200 0.165 0.000 0.848 415 S HN 0.631 nan 8.310 nan 0.000 0.499 416 Q N 2.901 122.789 119.800 0.145 0.000 2.479 416 Q HA 0.384 4.724 4.340 -0.000 0.000 0.267 416 Q C -0.368 175.796 176.000 0.273 0.000 1.071 416 Q CA -0.289 55.630 55.803 0.193 0.000 0.935 416 Q CB 0.103 28.924 28.738 0.138 0.000 1.295 416 Q HN 0.569 nan 8.270 nan 0.000 0.476 417 L N -2.689 118.734 121.223 0.334 0.000 2.600 417 L HA 0.573 4.913 4.340 -0.000 0.000 0.257 417 L C -0.580 176.369 176.870 0.131 0.000 1.048 417 L CA -1.378 53.594 54.840 0.219 0.000 0.869 417 L CB 1.567 43.754 42.059 0.213 0.000 1.482 417 L HN 0.746 nan 8.230 nan 0.000 0.408 418 R N 0.984 121.505 120.500 0.035 0.000 2.585 418 R HA 0.521 4.861 4.340 -0.000 0.000 0.275 418 R C -1.009 175.183 176.300 -0.181 0.000 1.018 418 R CA 0.101 56.174 56.100 -0.044 0.000 1.072 418 R CB 0.265 30.545 30.300 -0.034 0.000 0.953 418 R HN 0.850 nan 8.270 nan 0.000 0.419 419 I N 3.049 123.481 120.570 -0.231 0.000 2.582 419 I HA 0.604 4.774 4.170 -0.000 0.000 0.292 419 I C -1.484 174.525 176.117 -0.179 0.000 1.066 419 I CA -0.472 60.616 61.300 -0.353 0.000 1.053 419 I CB 1.999 39.623 38.000 -0.626 0.000 1.241 419 I HN 0.816 nan 8.210 nan 0.000 0.421 420 A N 5.536 128.267 122.820 -0.149 0.000 2.498 420 A HA 1.009 5.329 4.320 -0.000 0.000 0.298 420 A C -1.382 176.172 177.584 -0.050 0.000 1.075 420 A CA -0.173 51.820 52.037 -0.072 0.000 0.714 420 A CB 1.809 20.780 19.000 -0.049 0.000 1.299 420 A HN 1.156 nan 8.150 nan 0.000 0.407 421 A N -0.013 122.808 122.820 0.001 0.000 2.609 421 A HA 0.820 5.140 4.320 -0.000 0.000 0.291 421 A C -1.775 175.874 177.584 0.109 0.000 1.096 421 A CA -0.413 51.644 52.037 0.033 0.000 0.684 421 A CB 1.222 20.225 19.000 0.006 0.000 1.282 421 A HN 2.053 nan 8.150 nan 0.000 0.412 422 Y N -0.019 120.269 120.300 -0.020 0.000 2.479 422 Y HA 0.587 5.137 4.550 -0.000 0.000 0.338 422 Y C 0.156 176.048 175.900 -0.014 0.000 1.055 422 Y CA 0.572 58.664 58.100 -0.013 0.000 1.023 422 Y CB 1.570 40.023 38.460 -0.010 0.000 1.287 422 Y HN 2.432 nan 8.280 nan 0.000 0.447 423 G N 4.227 112.504 108.800 -0.871 0.000 2.483 423 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.521 423 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.521 423 G C -3.192 171.513 174.900 -0.325 0.000 1.278 423 G CA -1.026 43.683 45.100 -0.651 0.000 0.965 423 G HN 0.553 nan 8.290 nan 0.000 0.504 424 P HA 0.279 nan 4.420 nan 0.000 0.264 424 P C 0.289 177.538 177.300 -0.086 0.000 1.193 424 P CA 0.942 63.917 63.100 -0.207 0.000 0.763 424 P CB 0.072 31.695 31.700 -0.128 0.000 0.810 425 H N 0.846 119.871 119.070 -0.076 0.000 3.237 425 H HA -0.211 4.345 4.556 -0.000 0.000 0.231 425 H C 1.303 176.607 175.328 -0.041 0.000 1.148 425 H CA 0.911 56.931 56.048 -0.047 0.000 1.155 425 H CB -1.777 27.964 29.762 -0.035 0.000 1.210 425 H HN 0.559 nan 8.280 nan 0.000 0.317 426 A N 0.694 123.514 122.820 0.000 0.000 2.125 426 A HA 0.144 4.463 4.320 -0.000 0.000 0.219 426 A C 2.528 180.119 177.584 0.012 0.000 1.156 426 A CA 1.648 53.683 52.037 -0.004 0.000 0.671 426 A CB -0.468 18.500 19.000 -0.052 0.000 0.794 426 A HN 0.577 nan 8.150 nan 0.000 0.459 427 A N 0.508 123.334 122.820 0.011 0.000 2.076 427 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 427 A C 1.588 179.197 177.584 0.043 0.000 1.160 427 A CA 1.504 53.553 52.037 0.021 0.000 0.653 427 A CB -0.525 18.485 19.000 0.016 0.000 0.801 427 A HN 0.544 nan 8.150 nan 0.000 0.455 428 N N -0.010 118.727 118.700 0.062 0.000 2.571 428 N HA -0.049 4.690 4.740 -0.000 0.000 0.189 428 N C 1.269 176.821 175.510 0.069 0.000 1.154 428 N CA 1.308 54.401 53.050 0.071 0.000 0.907 428 N CB 0.235 38.772 38.487 0.084 0.000 0.977 428 N HN 0.588 nan 8.380 nan 0.000 0.449 429 V N -3.275 116.667 119.914 0.047 0.000 3.578 429 V HA 0.260 4.380 4.120 -0.000 0.000 0.290 429 V C 0.731 176.844 176.094 0.032 0.000 1.376 429 V CA -0.197 62.123 62.300 0.034 0.000 1.083 429 V CB -0.175 31.638 31.823 -0.016 0.000 0.911 429 V HN -0.238 nan 8.190 nan 0.000 0.433 430 V N 2.414 122.350 119.914 0.036 0.000 2.775 430 V HA 0.749 4.869 4.120 -0.000 0.000 0.299 430 V C 1.332 177.454 176.094 0.047 0.000 1.062 430 V CA 0.818 63.139 62.300 0.035 0.000 1.063 430 V CB 0.064 31.904 31.823 0.029 0.000 0.994 430 V HN 1.036 nan 8.190 nan 0.000 0.483 431 G N 2.831 111.658 108.800 0.046 0.000 2.645 431 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.239 431 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.239 431 G C -0.736 174.207 174.900 0.073 0.000 1.331 431 G CA -0.010 45.122 45.100 0.054 0.000 0.890 431 G HN 1.166 nan 8.290 nan 0.000 0.572 432 L N 1.700 122.969 121.223 0.077 0.000 2.313 432 L HA 0.678 5.018 4.340 -0.000 0.000 0.282 432 L C 1.149 178.088 176.870 0.115 0.000 1.092 432 L CA 1.160 56.059 54.840 0.099 0.000 0.831 432 L CB 0.697 42.806 42.059 0.084 0.000 1.159 432 L HN 1.472 nan 8.230 nan 0.000 0.442 433 T N 0.308 114.959 114.554 0.161 0.000 2.838 433 T HA 0.558 4.908 4.350 -0.000 0.000 0.292 433 T C -0.880 173.934 174.700 0.189 0.000 1.113 433 T CA -0.896 61.308 62.100 0.172 0.000 1.008 433 T CB 1.413 70.399 68.868 0.196 0.000 1.259 433 T HN 0.552 nan 8.240 nan 0.000 0.520 434 D N -0.950 119.536 120.400 0.144 0.000 2.272 434 D HA 0.300 4.940 4.640 -0.000 0.000 0.247 434 D C 1.235 177.534 176.300 -0.001 0.000 0.990 434 D CA -0.632 53.391 54.000 0.038 0.000 0.931 434 D CB 2.032 42.838 40.800 0.011 0.000 1.195 434 D HN 0.683 nan 8.370 nan 0.000 0.477 435 Q N 0.293 119.911 119.800 -0.303 0.000 2.181 435 Q HA -0.181 4.159 4.340 -0.000 0.000 0.205 435 Q C 1.517 177.571 176.000 0.091 0.000 0.980 435 Q CA 2.104 57.735 55.803 -0.287 0.000 0.862 435 Q CB -0.034 28.462 28.738 -0.403 0.000 0.905 435 Q HN 0.738 nan 8.270 nan 0.000 0.429 436 T N -2.101 112.481 114.554 0.047 0.000 2.915 436 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 436 T C 1.251 176.162 174.700 0.351 0.000 1.071 436 T CA 1.163 63.362 62.100 0.165 0.000 1.132 436 T CB -0.221 68.706 68.868 0.098 0.000 0.878 436 T HN 0.246 nan 8.240 nan 0.000 0.479 437 D N 1.079 121.650 120.400 0.285 0.000 2.178 437 D HA -0.050 4.590 4.640 -0.000 0.000 0.201 437 D C 1.960 178.459 176.300 0.331 0.000 0.980 437 D CA 0.727 54.919 54.000 0.321 0.000 0.842 437 D CB -0.182 40.748 40.800 0.216 0.000 0.948 437 D HN 0.301 nan 8.370 nan 0.000 0.472 438 L N 0.488 121.910 121.223 0.331 0.000 2.083 438 L HA -0.137 4.202 4.340 -0.000 0.000 0.209 438 L C 2.025 179.055 176.870 0.266 0.000 1.083 438 L CA 1.254 56.270 54.840 0.294 0.000 0.752 438 L CB -0.813 41.465 42.059 0.366 0.000 0.899 438 L HN -0.074 nan 8.230 nan 0.000 0.433 439 F N -0.704 119.323 119.950 0.128 0.000 2.069 439 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 439 F C 2.098 177.788 175.800 -0.184 0.000 1.113 439 F CA 1.833 59.796 58.000 -0.061 0.000 1.214 439 F CB -0.676 38.180 39.000 -0.241 0.000 0.978 439 F HN 0.144 nan 8.300 nan 0.000 0.474 440 Y N 0.382 120.723 120.300 0.069 0.000 2.224 440 Y HA -0.186 4.364 4.550 -0.000 0.000 0.289 440 Y C 2.729 178.548 175.900 -0.136 0.000 1.146 440 Y CA 1.893 59.940 58.100 -0.088 0.000 1.182 440 Y CB -1.333 37.173 38.460 0.077 0.000 0.983 440 Y HN 0.036 nan 8.280 nan 0.000 0.524 441 T N -0.041 114.554 114.554 0.069 0.000 2.746 441 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 441 T C 1.969 176.621 174.700 -0.081 0.000 1.039 441 T CA 1.583 63.687 62.100 0.007 0.000 1.142 441 T CB -0.296 68.612 68.868 0.067 0.000 0.866 441 T HN 0.277 nan 8.240 nan 0.000 0.444 442 M N 0.530 120.073 119.600 -0.094 0.000 2.099 442 M HA -0.058 4.422 4.480 -0.000 0.000 0.262 442 M C 2.446 178.620 176.300 -0.209 0.000 1.067 442 M CA 1.527 56.768 55.300 -0.099 0.000 1.124 442 M CB -0.318 32.265 32.600 -0.028 0.000 1.353 442 M HN 0.095 nan 8.290 nan 0.000 0.410 443 K N 0.584 120.745 120.400 -0.398 0.000 2.009 443 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 443 K C 1.906 178.352 176.600 -0.256 0.000 1.049 443 K CA 1.774 57.805 56.287 -0.427 0.000 0.929 443 K CB -0.132 31.934 32.500 -0.723 0.000 0.714 443 K HN 0.295 nan 8.250 nan 0.000 0.440 444 A N 0.638 123.323 122.820 -0.225 0.000 1.969 444 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 444 A C 2.242 179.655 177.584 -0.286 0.000 1.169 444 A CA 1.600 53.515 52.037 -0.202 0.000 0.635 444 A CB -0.599 18.294 19.000 -0.178 0.000 0.810 444 A HN 0.485 nan 8.150 nan 0.000 0.445 445 A N -0.302 122.334 122.820 -0.308 0.000 1.969 445 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 445 A C 2.031 179.557 177.584 -0.097 0.000 1.169 445 A CA 1.310 53.166 52.037 -0.302 0.000 0.635 445 A CB -0.471 18.466 19.000 -0.106 0.000 0.810 445 A HN 0.460 nan 8.150 nan 0.000 0.445 446 L N -1.249 119.920 121.223 -0.091 0.000 2.395 446 L HA 0.122 4.462 4.340 -0.000 0.000 0.218 446 L C 1.633 178.472 176.870 -0.051 0.000 1.130 446 L CA 0.559 55.368 54.840 -0.051 0.000 0.826 446 L CB -0.388 41.641 42.059 -0.049 0.000 0.941 446 L HN 0.580 nan 8.230 nan 0.000 0.451 447 G N 1.098 109.850 108.800 -0.081 0.000 2.225 447 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.264 447 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.264 447 G C 0.131 175.001 174.900 -0.051 0.000 1.060 447 G CA -0.318 44.746 45.100 -0.059 0.000 0.833 447 G HN 0.231 nan 8.290 nan 0.000 0.498 448 L N 0.221 121.399 121.223 -0.075 0.000 2.565 448 L HA 0.223 4.563 4.340 -0.000 0.000 0.275 448 L C 0.948 177.792 176.870 -0.043 0.000 1.137 448 L CA 0.010 54.812 54.840 -0.062 0.000 0.915 448 L CB 0.211 42.211 42.059 -0.099 0.000 1.232 448 L HN 0.039 nan 8.230 nan 0.000 0.473 449 K N 0.000 120.388 120.400 -0.020 0.000 2.780 449 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 449 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 449 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543