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 3blw_1_H DATA FIRST_RESID 5 DATA SEQUENCE QPSIGRYTGK PNPSTGKYTV SFIEGDGIGP EISKSVKKIF SAANVPIEWE DATA SEQUENCE SCDVSPIFVN GLTTIPDPAV QSITKNLVAL KGPLATPXXX XHRSLNLTLR DATA SEQUENCE KTFGLFANVR PAKSIEGFKT TYENVDLVLI RENTEGEYSG IEHIVCPGVV DATA SEQUENCE QSIKLITRDA SERVIRYAFE YARAIGRPRV IVVHKSTIQR LADGLFVNVA DATA SEQUENCE KELSKEYPDL TLETELIDNS VLKVVTNPSA YTDAVSVCPN LYGDILSDLN DATA SEQUENCE SGLSAGSLGL TPSANIGHKI SIFEAVHGSA PDIAGQDKAN PTALLLSSVM DATA SEQUENCE MLNHMGLTNH ADQIQNAVLS TIASGPENRT GDLAGTATTS SFTEAVIKRL 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.012 176.000 0.021 0.000 1.003 5 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 5 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 6 P HA 0.011 nan 4.420 nan 0.000 0.260 6 P C 0.575 177.933 177.300 0.096 0.000 1.185 6 P CA 0.437 63.525 63.100 -0.021 0.000 0.763 6 P CB 0.659 32.199 31.700 -0.266 0.000 0.776 7 S N 4.044 119.812 115.700 0.114 0.000 2.407 7 S HA -0.177 4.293 4.470 -0.000 0.000 0.235 7 S C 1.724 176.453 174.600 0.215 0.000 1.036 7 S CA 0.956 59.246 58.200 0.150 0.000 1.013 7 S CB -0.531 62.756 63.200 0.145 0.000 0.820 7 S HN 0.320 nan 8.310 nan 0.000 0.476 8 I N 1.124 121.857 120.570 0.271 0.000 2.202 8 I HA -0.022 4.147 4.170 -0.000 0.000 0.242 8 I C 2.123 178.484 176.117 0.408 0.000 1.091 8 I CA 1.660 63.181 61.300 0.368 0.000 1.368 8 I CB -1.380 36.894 38.000 0.457 0.000 1.058 8 I HN 0.506 nan 8.210 nan 0.000 0.410 9 G N 1.538 110.612 108.800 0.456 0.000 3.936 9 G HA2 0.078 4.037 3.960 -0.000 0.000 0.296 9 G HA3 0.078 4.037 3.960 -0.000 0.000 0.296 9 G C 0.311 175.465 174.900 0.424 0.000 1.121 9 G CA -0.384 44.953 45.100 0.396 0.000 0.899 9 G HN 0.013 nan 8.290 nan 0.000 0.542 10 R N 0.645 121.326 120.500 0.300 0.000 2.504 10 R HA -0.057 4.282 4.340 -0.000 0.000 0.291 10 R C -0.346 176.062 176.300 0.180 0.000 0.974 10 R CA -0.295 55.919 56.100 0.190 0.000 1.077 10 R CB 0.033 30.418 30.300 0.141 0.000 0.926 10 R HN 0.518 nan 8.270 nan 0.000 0.407 11 Y N 1.684 121.907 120.300 -0.129 0.000 2.526 11 Y HA -0.055 4.495 4.550 -0.000 0.000 0.330 11 Y C 0.182 176.075 175.900 -0.012 0.000 1.156 11 Y CA 0.258 58.293 58.100 -0.108 0.000 1.419 11 Y CB 0.820 39.103 38.460 -0.295 0.000 1.250 11 Y HN 0.402 nan 8.280 nan 0.000 0.540 12 T N 7.127 121.487 114.554 -0.323 0.000 3.151 12 T HA 0.186 4.536 4.350 -0.000 0.000 0.332 12 T C 1.057 175.324 174.700 -0.721 0.000 1.245 12 T CA 0.035 61.917 62.100 -0.363 0.000 1.019 12 T CB 0.307 69.100 68.868 -0.124 0.000 1.109 12 T HN 1.032 nan 8.240 nan 0.000 0.621 13 G N 2.501 110.860 108.800 -0.736 0.000 2.509 13 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.180 13 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.180 13 G C 0.387 175.247 174.900 -0.066 0.000 1.446 13 G CA 0.507 45.327 45.100 -0.467 0.000 0.888 13 G HN 0.815 nan 8.290 nan 0.000 0.536 14 K N -0.270 120.147 120.400 0.027 0.000 5.946 14 K HA -0.115 4.205 4.320 -0.000 0.000 0.541 14 K C -2.839 173.666 176.600 -0.158 0.000 1.298 14 K CA 0.419 56.669 56.287 -0.062 0.000 1.487 14 K CB -1.421 31.050 32.500 -0.048 0.000 1.783 14 K HN 0.244 nan 8.250 nan 0.000 0.380 15 P HA 0.065 nan 4.420 nan 0.000 0.271 15 P C -0.295 176.850 177.300 -0.258 0.000 1.216 15 P CA -0.272 62.447 63.100 -0.635 0.000 0.776 15 P CB 0.475 31.695 31.700 -0.801 0.000 0.881 16 N N 4.951 123.555 118.700 -0.160 0.000 2.394 16 N HA -0.051 4.688 4.740 -0.000 0.000 0.282 16 N C -1.495 173.962 175.510 -0.088 0.000 1.351 16 N CA -1.012 51.989 53.050 -0.082 0.000 0.936 16 N CB -0.270 38.191 38.487 -0.043 0.000 1.274 16 N HN 0.198 nan 8.380 nan 0.000 0.489 17 P HA -0.235 nan 4.420 nan 0.000 0.218 17 P C 1.251 178.519 177.300 -0.052 0.000 1.150 17 P CA 1.478 64.539 63.100 -0.065 0.000 0.841 17 P CB 0.065 31.738 31.700 -0.046 0.000 0.784 18 S N -2.393 113.282 115.700 -0.041 0.000 2.406 18 S HA -0.033 4.437 4.470 -0.000 0.000 0.228 18 S C 0.903 175.482 174.600 -0.037 0.000 1.020 18 S CA 0.939 59.120 58.200 -0.031 0.000 0.965 18 S CB -1.141 62.047 63.200 -0.020 0.000 0.798 18 S HN 0.113 nan 8.310 nan 0.000 0.488 19 T N -0.036 114.490 114.554 -0.048 0.000 2.940 19 T HA 0.652 5.001 4.350 -0.000 0.000 0.288 19 T C 1.212 175.864 174.700 -0.080 0.000 1.033 19 T CA -0.358 61.710 62.100 -0.053 0.000 1.033 19 T CB 1.444 70.283 68.868 -0.048 0.000 1.079 19 T HN 0.183 nan 8.240 nan 0.000 0.496 20 G N 0.629 109.383 108.800 -0.076 0.000 2.535 20 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.218 20 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.218 20 G C 0.404 175.215 174.900 -0.148 0.000 1.122 20 G CA 0.463 45.505 45.100 -0.098 0.000 0.769 20 G HN 0.546 nan 8.290 nan 0.000 0.549 21 K N -0.683 119.638 120.400 -0.131 0.000 2.087 21 K HA 0.463 4.783 4.320 -0.000 0.000 0.255 21 K C -0.976 175.527 176.600 -0.162 0.000 0.988 21 K CA -0.701 55.514 56.287 -0.120 0.000 0.915 21 K CB 1.059 33.510 32.500 -0.082 0.000 1.043 21 K HN 0.139 nan 8.250 nan 0.000 0.457 22 Y N 0.337 120.603 120.300 -0.055 0.000 2.335 22 Y HA 0.138 4.687 4.550 -0.000 0.000 0.323 22 Y C 0.612 176.493 175.900 -0.032 0.000 1.224 22 Y CA -0.386 57.711 58.100 -0.006 0.000 1.241 22 Y CB 1.351 39.835 38.460 0.041 0.000 1.235 22 Y HN 0.491 nan 8.280 nan 0.000 0.492 23 T N 0.518 115.194 114.554 0.204 0.000 2.795 23 T HA 0.659 5.009 4.350 -0.000 0.000 0.282 23 T C -0.778 174.019 174.700 0.161 0.000 0.980 23 T CA -0.783 61.395 62.100 0.130 0.000 1.012 23 T CB 0.958 69.895 68.868 0.115 0.000 0.936 23 T HN 0.329 nan 8.240 nan 0.000 0.457 24 V N 2.618 122.627 119.914 0.158 0.000 2.577 24 V HA 0.391 4.510 4.120 -0.000 0.000 0.303 24 V C 0.123 176.434 176.094 0.361 0.000 1.042 24 V CA -0.959 61.489 62.300 0.247 0.000 0.872 24 V CB 2.180 34.189 31.823 0.311 0.000 0.998 24 V HN 1.079 nan 8.190 nan 0.000 0.423 25 S N 3.556 119.392 115.700 0.228 0.000 2.564 25 S HA 0.367 4.837 4.470 -0.000 0.000 0.278 25 S C 0.311 175.021 174.600 0.182 0.000 1.333 25 S CA -0.086 58.229 58.200 0.192 0.000 1.048 25 S CB 0.957 64.202 63.200 0.076 0.000 0.900 25 S HN 0.654 nan 8.310 nan 0.000 0.505 26 F N 2.200 122.171 119.950 0.035 0.000 2.293 26 F HA 0.416 4.943 4.527 -0.001 0.000 0.272 26 F C 0.524 176.256 175.800 -0.113 0.000 1.053 26 F CA -0.036 57.892 58.000 -0.118 0.000 1.152 26 F CB 0.071 38.924 39.000 -0.245 0.000 1.119 26 F HN 0.542 nan 8.300 nan 0.000 0.564 27 I N 1.547 122.208 120.570 0.152 0.000 6.907 27 I HA -0.277 3.892 4.170 -0.000 0.000 0.126 27 I C 0.749 176.942 176.117 0.126 0.000 1.831 27 I CA 0.246 61.586 61.300 0.067 0.000 2.040 27 I CB -1.204 36.769 38.000 -0.045 0.000 3.562 27 I HN 0.408 nan 8.210 nan 0.000 0.170 28 E N 2.694 123.064 120.200 0.284 0.000 2.171 28 E HA -0.055 4.295 4.350 -0.000 0.000 0.197 28 E C 1.548 178.210 176.600 0.103 0.000 0.997 28 E CA 1.104 57.662 56.400 0.264 0.000 0.810 28 E CB 0.034 29.786 29.700 0.088 0.000 0.738 28 E HN 0.921 nan 8.360 nan 0.000 0.467 29 G N 1.919 110.751 108.800 0.054 0.000 2.796 29 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 29 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 29 G C -0.799 174.116 174.900 0.024 0.000 1.381 29 G CA -0.069 45.044 45.100 0.022 0.000 0.867 29 G HN 0.281 nan 8.290 nan 0.000 0.552 30 D N -0.484 119.926 120.400 0.017 0.000 2.506 30 D HA 0.797 5.436 4.640 -0.000 0.000 0.254 30 D C 1.226 177.535 176.300 0.015 0.000 1.089 30 D CA 0.806 54.815 54.000 0.015 0.000 1.050 30 D CB 0.701 41.509 40.800 0.013 0.000 1.221 30 D HN 2.040 nan 8.370 nan 0.000 0.589 31 G N 0.310 109.116 108.800 0.010 0.000 2.514 31 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.265 31 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.265 31 G C 0.878 175.781 174.900 0.004 0.000 1.150 31 G CA 0.271 45.375 45.100 0.007 0.000 0.959 31 G HN 1.183 nan 8.290 nan 0.000 0.556 32 I N 0.615 121.187 120.570 0.003 0.000 3.334 32 I HA 0.348 4.518 4.170 -0.000 0.000 0.282 32 I C 2.207 178.333 176.117 0.015 0.000 1.313 32 I CA 1.449 62.746 61.300 -0.006 0.000 1.396 32 I CB -0.821 37.158 38.000 -0.035 0.000 1.054 32 I HN 0.714 nan 8.210 nan 0.000 0.495 33 G N 2.630 111.448 108.800 0.030 0.000 2.514 33 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 33 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 33 G C -0.427 174.494 174.900 0.034 0.000 1.198 33 G CA 1.187 46.313 45.100 0.043 0.000 0.780 33 G HN 0.382 nan 8.290 nan 0.000 0.565 34 P HA -0.136 nan 4.420 nan 0.000 0.214 34 P C 1.813 179.093 177.300 -0.033 0.000 1.169 34 P CA 1.973 65.061 63.100 -0.021 0.000 0.908 34 P CB -0.213 31.475 31.700 -0.021 0.000 0.791 35 E N -0.505 119.683 120.200 -0.020 0.000 2.051 35 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 35 E C 2.232 178.826 176.600 -0.011 0.000 0.991 35 E CA 0.886 57.274 56.400 -0.020 0.000 0.799 35 E CB -1.222 28.468 29.700 -0.017 0.000 0.748 35 E HN 0.188 nan 8.360 nan 0.000 0.449 36 I N 1.319 121.890 120.570 0.002 0.000 2.423 36 I HA -0.245 3.925 4.170 -0.000 0.000 0.254 36 I C 1.876 178.014 176.117 0.035 0.000 1.151 36 I CA 0.849 62.162 61.300 0.021 0.000 1.421 36 I CB 0.071 38.095 38.000 0.039 0.000 1.079 36 I HN 0.076 nan 8.210 nan 0.000 0.431 37 S N 0.822 116.536 115.700 0.023 0.000 2.336 37 S HA -0.181 4.289 4.470 -0.000 0.000 0.216 37 S C 1.804 176.293 174.600 -0.185 0.000 1.032 37 S CA 1.572 59.783 58.200 0.018 0.000 0.973 37 S CB -0.109 63.087 63.200 -0.006 0.000 0.888 37 S HN 0.476 nan 8.310 nan 0.000 0.455 38 K N 1.451 121.731 120.400 -0.200 0.000 2.283 38 K HA 0.037 4.357 4.320 -0.000 0.000 0.202 38 K C 2.016 178.575 176.600 -0.070 0.000 1.048 38 K CA 1.504 57.677 56.287 -0.189 0.000 0.948 38 K CB -0.373 32.046 32.500 -0.136 0.000 0.742 38 K HN 0.192 nan 8.250 nan 0.000 0.458 39 S N 0.315 116.003 115.700 -0.021 0.000 2.374 39 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 39 S C 1.824 176.466 174.600 0.071 0.000 1.037 39 S CA 1.529 59.756 58.200 0.044 0.000 1.024 39 S CB -0.326 62.915 63.200 0.068 0.000 0.861 39 S HN 0.273 nan 8.310 nan 0.000 0.456 40 V N 1.337 121.270 119.914 0.031 0.000 2.488 40 V HA -0.033 4.087 4.120 -0.000 0.000 0.246 40 V C 2.486 178.621 176.094 0.069 0.000 1.046 40 V CA 1.713 64.038 62.300 0.042 0.000 1.053 40 V CB -0.641 31.147 31.823 -0.058 0.000 0.679 40 V HN 0.421 nan 8.190 nan 0.000 0.458 41 K N 0.288 120.661 120.400 -0.046 0.000 2.063 41 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 41 K C 2.271 179.028 176.600 0.263 0.000 1.048 41 K CA 1.465 57.832 56.287 0.133 0.000 0.928 41 K CB -0.194 32.247 32.500 -0.098 0.000 0.713 41 K HN 0.412 nan 8.250 nan 0.000 0.442 42 K N 0.728 121.218 120.400 0.151 0.000 1.985 42 K HA -0.107 4.212 4.320 -0.000 0.000 0.210 42 K C 2.154 178.869 176.600 0.192 0.000 1.047 42 K CA 1.401 57.776 56.287 0.147 0.000 0.932 42 K CB -0.320 32.235 32.500 0.090 0.000 0.716 42 K HN 0.136 nan 8.250 nan 0.000 0.439 43 I N 0.434 121.131 120.570 0.212 0.000 2.315 43 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 43 I C 2.248 178.554 176.117 0.315 0.000 1.125 43 I CA 1.286 62.724 61.300 0.231 0.000 1.392 43 I CB -0.305 37.841 38.000 0.244 0.000 1.065 43 I HN 0.019 nan 8.210 nan 0.000 0.424 44 F N 0.891 120.945 119.950 0.173 0.000 2.128 44 F HA -0.204 4.323 4.527 -0.000 0.000 0.295 44 F C 2.985 178.859 175.800 0.124 0.000 1.100 44 F CA 1.540 59.653 58.000 0.188 0.000 1.260 44 F CB -0.868 38.342 39.000 0.349 0.000 1.009 44 F HN 0.069 nan 8.300 nan 0.000 0.476 45 S N 0.426 116.311 115.700 0.308 0.000 2.369 45 S HA -0.304 4.166 4.470 -0.000 0.000 0.225 45 S C 2.383 177.045 174.600 0.103 0.000 1.043 45 S CA 1.861 60.160 58.200 0.165 0.000 1.074 45 S CB -0.941 62.349 63.200 0.150 0.000 0.962 45 S HN 0.312 nan 8.310 nan 0.000 0.433 46 A N 1.643 124.525 122.820 0.104 0.000 1.917 46 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 46 A C 2.421 180.034 177.584 0.050 0.000 1.182 46 A CA 2.132 54.208 52.037 0.066 0.000 0.633 46 A CB -1.445 17.592 19.000 0.061 0.000 0.819 46 A HN 1.168 nan 8.150 nan 0.000 0.448 47 A N -1.224 121.627 122.820 0.051 0.000 2.238 47 A HA 0.226 4.546 4.320 -0.000 0.000 0.208 47 A C 0.635 178.275 177.584 0.092 0.000 1.177 47 A CA 0.578 52.641 52.037 0.045 0.000 0.804 47 A CB -0.426 18.588 19.000 0.023 0.000 0.823 47 A HN 0.590 nan 8.150 nan 0.000 0.482 48 N N -1.090 117.648 118.700 0.062 0.000 2.758 48 N HA -0.129 4.611 4.740 -0.000 0.000 0.248 48 N C -0.013 175.505 175.510 0.013 0.000 1.076 48 N CA 1.029 54.115 53.050 0.061 0.000 0.696 48 N CB -2.513 36.026 38.487 0.087 0.000 0.979 48 N HN 0.846 nan 8.380 nan 0.000 0.550 49 V N -2.246 117.587 119.914 -0.135 0.000 2.521 49 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 49 V C -1.394 174.555 176.094 -0.242 0.000 1.034 49 V CA -1.311 60.745 62.300 -0.407 0.000 1.045 49 V CB 0.804 32.340 31.823 -0.480 0.000 0.974 49 V HN -0.061 nan 8.190 nan 0.000 0.480 50 P HA 0.290 nan 4.420 nan 0.000 0.271 50 P C -0.418 176.875 177.300 -0.012 0.000 1.601 50 P CA 0.780 63.844 63.100 -0.061 0.000 0.856 50 P CB -0.533 31.208 31.700 0.069 0.000 1.820 51 I N 0.869 121.354 120.570 -0.142 0.000 2.534 51 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 51 I C 0.218 176.060 176.117 -0.458 0.000 1.077 51 I CA -0.881 60.259 61.300 -0.267 0.000 1.051 51 I CB 2.664 40.433 38.000 -0.385 0.000 1.234 51 I HN 0.014 nan 8.210 nan 0.000 0.425 52 E N 5.316 125.300 120.200 -0.361 0.000 2.191 52 E HA 0.363 4.713 4.350 -0.000 0.000 0.274 52 E C -1.812 174.622 176.600 -0.276 0.000 0.948 52 E CA -0.797 55.413 56.400 -0.316 0.000 0.802 52 E CB 1.485 31.121 29.700 -0.107 0.000 1.137 52 E HN 0.412 nan 8.360 nan 0.000 0.397 53 W N 1.899 123.243 121.300 0.075 0.000 2.331 53 W HA 0.211 4.871 4.660 -0.000 0.000 0.306 53 W C 0.339 176.897 176.519 0.066 0.000 1.162 53 W CA -0.657 56.737 57.345 0.082 0.000 1.232 53 W CB 1.127 30.600 29.460 0.021 0.000 1.235 53 W HN 0.612 nan 8.180 nan 0.000 0.479 54 E N 3.218 123.632 120.200 0.357 0.000 2.490 54 E HA 0.124 4.474 4.350 -0.000 0.000 0.232 54 E C 0.098 176.825 176.600 0.212 0.000 1.091 54 E CA -0.326 56.208 56.400 0.223 0.000 1.050 54 E CB 0.173 29.973 29.700 0.166 0.000 1.342 54 E HN 0.380 nan 8.360 nan 0.000 0.454 55 S N 1.656 117.471 115.700 0.193 0.000 2.549 55 S HA 0.157 4.626 4.470 -0.000 0.000 0.286 55 S C 0.289 174.960 174.600 0.118 0.000 1.314 55 S CA -0.510 57.788 58.200 0.164 0.000 1.062 55 S CB 0.092 63.339 63.200 0.078 0.000 0.865 55 S HN 0.500 nan 8.310 nan 0.000 0.498 56 C N 1.435 120.803 119.300 0.113 0.000 3.080 56 C HA 0.832 5.291 4.460 -0.000 0.000 0.307 56 C C -0.856 174.179 174.990 0.074 0.000 1.311 56 C CA -1.030 58.040 59.018 0.087 0.000 1.533 56 C CB 0.908 28.702 27.740 0.089 0.000 1.970 56 C HN 0.877 nan 8.230 nan 0.000 0.467 57 D N 0.276 120.715 120.400 0.064 0.000 2.344 57 D HA 0.518 5.158 4.640 -0.000 0.000 0.239 57 D C 0.605 176.938 176.300 0.055 0.000 1.064 57 D CA -0.615 53.418 54.000 0.054 0.000 0.829 57 D CB 1.760 42.588 40.800 0.047 0.000 1.129 57 D HN 0.682 nan 8.370 nan 0.000 0.506 58 V N 1.063 121.006 119.914 0.050 0.000 3.514 58 V HA 0.269 4.389 4.120 -0.000 0.000 0.301 58 V C 0.743 176.856 176.094 0.032 0.000 1.346 58 V CA -0.572 61.757 62.300 0.048 0.000 1.156 58 V CB -0.651 31.202 31.823 0.050 0.000 1.029 58 V HN 0.402 nan 8.190 nan 0.000 0.428 59 S N 3.613 119.335 115.700 0.038 0.000 2.596 59 S HA 0.201 4.671 4.470 -0.000 0.000 0.298 59 S C -2.042 172.585 174.600 0.046 0.000 1.255 59 S CA 0.018 58.246 58.200 0.046 0.000 1.083 59 S CB 0.311 63.542 63.200 0.052 0.000 0.837 59 S HN 0.472 nan 8.310 nan 0.000 0.499 60 P HA 0.319 nan 4.420 nan 0.000 0.279 60 P C -0.133 177.203 177.300 0.061 0.000 1.239 60 P CA -0.423 62.664 63.100 -0.022 0.000 0.789 60 P CB 0.475 32.097 31.700 -0.131 0.000 0.933 61 I N 1.108 121.677 120.570 -0.003 0.000 3.562 61 I HA 0.308 4.478 4.170 -0.000 0.000 0.285 61 I C 0.365 176.504 176.117 0.036 0.000 1.211 61 I CA -0.356 61.008 61.300 0.106 0.000 0.887 61 I CB 0.294 38.322 38.000 0.046 0.000 1.581 61 I HN 0.215 nan 8.210 nan 0.000 0.735 62 F N 0.959 120.908 119.950 -0.002 0.000 2.566 62 F HA 0.261 4.788 4.527 -0.000 0.000 0.352 62 F C -0.364 175.431 175.800 -0.009 0.000 1.534 62 F CA -0.459 57.539 58.000 -0.003 0.000 1.097 62 F CB 0.971 39.969 39.000 -0.004 0.000 1.488 62 F HN -0.055 nan 8.300 nan 0.000 0.562 63 V N 3.034 122.990 119.914 0.070 0.000 2.434 63 V HA -0.046 4.073 4.120 -0.000 0.000 0.281 63 V C 0.439 176.554 176.094 0.034 0.000 1.005 63 V CA 0.420 62.745 62.300 0.041 0.000 1.089 63 V CB -0.421 31.405 31.823 0.005 0.000 0.978 63 V HN 0.755 nan 8.190 nan 0.000 0.474 64 N N 4.457 123.184 118.700 0.045 0.000 2.780 64 N HA -0.208 4.531 4.740 -0.000 0.000 0.247 64 N C 1.213 176.754 175.510 0.051 0.000 1.076 64 N CA 1.121 54.192 53.050 0.035 0.000 0.688 64 N CB -1.313 37.184 38.487 0.016 0.000 0.957 64 N HN 1.282 nan 8.380 nan 0.000 0.551 65 G N -0.555 108.300 108.800 0.093 0.000 2.494 65 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.252 65 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.252 65 G C 0.214 175.215 174.900 0.169 0.000 1.025 65 G CA 0.843 46.017 45.100 0.124 0.000 0.638 65 G HN 0.588 nan 8.290 nan 0.000 0.544 66 L N 3.108 124.375 121.223 0.074 0.000 2.313 66 L HA 0.570 4.910 4.340 -0.000 0.000 0.282 66 L C 1.014 177.807 176.870 -0.130 0.000 1.092 66 L CA 0.779 55.623 54.840 0.007 0.000 0.831 66 L CB 0.284 42.337 42.059 -0.011 0.000 1.159 66 L HN 0.491 nan 8.230 nan 0.000 0.442 67 T N 2.634 117.009 114.554 -0.298 0.000 2.829 67 T HA 0.215 4.564 4.350 -0.000 0.000 0.293 67 T C 0.332 174.806 174.700 -0.376 0.000 0.970 67 T CA -0.226 61.471 62.100 -0.670 0.000 1.168 67 T CB -0.031 68.353 68.868 -0.807 0.000 0.911 67 T HN 0.773 nan 8.240 nan 0.000 0.535 68 T N 4.238 118.592 114.554 -0.332 0.000 2.949 68 T HA 0.611 4.961 4.350 -0.000 0.000 0.287 68 T C -0.194 174.401 174.700 -0.175 0.000 1.034 68 T CA -0.737 61.242 62.100 -0.200 0.000 1.018 68 T CB 1.229 70.020 68.868 -0.127 0.000 1.135 68 T HN 0.857 nan 8.240 nan 0.000 0.532 69 I N 1.667 122.154 120.570 -0.139 0.000 2.377 69 I HA 0.526 4.695 4.170 -0.000 0.000 0.293 69 I C -2.734 173.355 176.117 -0.046 0.000 0.987 69 I CA -2.464 58.783 61.300 -0.090 0.000 1.185 69 I CB 1.128 39.073 38.000 -0.091 0.000 1.341 69 I HN 0.296 nan 8.210 nan 0.000 0.455 70 P HA 0.002 nan 4.420 nan 0.000 0.264 70 P C -0.244 177.074 177.300 0.030 0.000 1.173 70 P CA 0.376 63.488 63.100 0.019 0.000 0.761 70 P CB 0.510 32.233 31.700 0.037 0.000 0.794 71 D N 3.879 124.297 120.400 0.029 0.000 2.097 71 D HA -0.118 4.521 4.640 -0.000 0.000 0.195 71 D C -0.635 175.700 176.300 0.060 0.000 0.989 71 D CA 1.713 55.736 54.000 0.039 0.000 0.827 71 D CB -1.612 39.207 40.800 0.031 0.000 0.966 71 D HN 0.370 nan 8.370 nan 0.000 0.456 72 P HA -0.233 nan 4.420 nan 0.000 0.218 72 P C 1.093 178.444 177.300 0.085 0.000 1.165 72 P CA 2.482 65.621 63.100 0.065 0.000 0.922 72 P CB -0.127 31.608 31.700 0.057 0.000 0.794 73 A N -1.276 121.602 122.820 0.096 0.000 1.929 73 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 73 A C 2.342 180.048 177.584 0.203 0.000 1.176 73 A CA 1.539 53.654 52.037 0.130 0.000 0.628 73 A CB -1.541 17.535 19.000 0.127 0.000 0.816 73 A HN 0.031 nan 8.150 nan 0.000 0.444 74 V N 0.505 120.538 119.914 0.199 0.000 2.237 74 V HA -0.296 3.824 4.120 -0.000 0.000 0.245 74 V C 2.770 179.005 176.094 0.235 0.000 1.046 74 V CA 2.112 64.573 62.300 0.268 0.000 1.007 74 V CB -0.900 30.983 31.823 0.099 0.000 0.638 74 V HN 0.594 nan 8.190 nan 0.000 0.445 75 Q N 0.068 119.953 119.800 0.143 0.000 2.077 75 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 75 Q C 2.517 178.586 176.000 0.115 0.000 0.989 75 Q CA 2.253 58.125 55.803 0.115 0.000 0.853 75 Q CB -1.105 27.683 28.738 0.083 0.000 0.907 75 Q HN 0.645 nan 8.270 nan 0.000 0.418 76 S N 0.527 116.293 115.700 0.110 0.000 2.353 76 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 76 S C 2.030 176.679 174.600 0.081 0.000 1.035 76 S CA 1.129 59.387 58.200 0.096 0.000 1.025 76 S CB -0.207 63.050 63.200 0.095 0.000 0.902 76 S HN 0.370 nan 8.310 nan 0.000 0.440 77 I N 0.981 121.589 120.570 0.063 0.000 2.439 77 I HA -0.091 4.079 4.170 -0.000 0.000 0.251 77 I C 2.387 178.484 176.117 -0.033 0.000 1.139 77 I CA 1.343 62.598 61.300 -0.075 0.000 1.438 77 I CB -0.630 37.146 38.000 -0.372 0.000 1.085 77 I HN 0.381 nan 8.210 nan 0.000 0.427 78 T N 0.426 115.052 114.554 0.119 0.000 2.904 78 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 78 T C 1.806 176.575 174.700 0.115 0.000 1.059 78 T CA 0.901 63.094 62.100 0.155 0.000 1.137 78 T CB -0.052 68.940 68.868 0.208 0.000 0.879 78 T HN 0.295 nan 8.240 nan 0.000 0.467 79 K N 1.782 122.245 120.400 0.104 0.000 1.969 79 K HA -0.066 4.254 4.320 -0.000 0.000 0.220 79 K C 0.242 176.909 176.600 0.112 0.000 1.040 79 K CA 0.953 57.298 56.287 0.097 0.000 0.981 79 K CB -0.266 32.287 32.500 0.088 0.000 0.746 79 K HN 0.249 nan 8.250 nan 0.000 0.444 80 N N 2.713 121.485 118.700 0.120 0.000 2.440 80 N HA -0.057 4.683 4.740 -0.000 0.000 0.265 80 N C 0.392 176.006 175.510 0.174 0.000 1.239 80 N CA 0.325 53.475 53.050 0.167 0.000 0.909 80 N CB 0.568 39.148 38.487 0.156 0.000 1.066 80 N HN 0.293 nan 8.380 nan 0.000 0.474 81 L N 1.368 122.761 121.223 0.283 0.000 2.693 81 L HA 0.105 4.445 4.340 -0.000 0.000 0.242 81 L C -0.007 176.992 176.870 0.215 0.000 1.157 81 L CA 0.092 55.093 54.840 0.269 0.000 0.929 81 L CB -0.150 42.121 42.059 0.353 0.000 1.103 81 L HN 0.259 nan 8.230 nan 0.000 0.430 82 V N -0.873 119.117 119.914 0.126 0.000 3.048 82 V HA 0.780 4.900 4.120 -0.000 0.000 0.303 82 V C -0.877 175.235 176.094 0.031 0.000 1.214 82 V CA -0.671 61.669 62.300 0.066 0.000 0.984 82 V CB 2.247 34.062 31.823 -0.013 0.000 1.054 82 V HN 0.097 nan 8.190 nan 0.000 0.430 83 A N 3.133 125.961 122.820 0.014 0.000 2.587 83 A HA 0.960 5.280 4.320 -0.000 0.000 0.293 83 A C -1.902 175.655 177.584 -0.045 0.000 1.087 83 A CA -0.555 51.461 52.037 -0.036 0.000 0.692 83 A CB 1.952 20.868 19.000 -0.140 0.000 1.291 83 A HN 1.264 nan 8.150 nan 0.000 0.407 84 L N 1.535 122.629 121.223 -0.215 0.000 2.454 84 L HA 0.507 4.846 4.340 -0.000 0.000 0.258 84 L C -0.180 176.329 176.870 -0.603 0.000 1.025 84 L CA -0.217 54.398 54.840 -0.374 0.000 0.901 84 L CB 0.727 42.466 42.059 -0.534 0.000 1.210 84 L HN 0.709 nan 8.230 nan 0.000 0.457 85 K N 2.648 122.830 120.400 -0.363 0.000 2.143 85 K HA 0.845 5.165 4.320 -0.000 0.000 0.272 85 K C 0.213 176.647 176.600 -0.276 0.000 1.001 85 K CA -0.455 55.643 56.287 -0.315 0.000 0.915 85 K CB 1.622 34.011 32.500 -0.184 0.000 1.047 85 K HN 0.458 nan 8.250 nan 0.000 0.458 86 G N 1.903 110.576 108.800 -0.212 0.000 2.543 86 G HA2 0.427 4.387 3.960 -0.000 0.000 0.267 86 G HA3 0.427 4.387 3.960 -0.000 0.000 0.267 86 G C -2.538 172.300 174.900 -0.103 0.000 1.406 86 G CA -1.508 43.514 45.100 -0.131 0.000 1.048 86 G HN 0.535 nan 8.290 nan 0.000 0.548 87 P HA 0.468 nan 4.420 nan 0.000 0.284 87 P C -1.048 176.242 177.300 -0.018 0.000 1.253 87 P CA -0.372 62.700 63.100 -0.047 0.000 0.800 87 P CB 1.335 33.052 31.700 0.028 0.000 0.961 88 L N 0.073 121.283 121.223 -0.022 0.000 2.350 88 L HA 0.910 5.250 4.340 -0.000 0.000 0.260 88 L C 0.325 177.193 176.870 -0.005 0.000 1.015 88 L CA -1.547 53.288 54.840 -0.008 0.000 0.821 88 L CB 0.100 42.154 42.059 -0.009 0.000 1.370 88 L HN 0.314 nan 8.230 nan 0.000 0.416 89 A N -0.289 122.533 122.820 0.004 0.000 2.311 89 A HA 0.645 4.965 4.320 -0.000 0.000 0.272 89 A C 0.225 177.811 177.584 0.003 0.000 1.438 89 A CA 0.054 52.094 52.037 0.005 0.000 0.819 89 A CB -0.290 18.716 19.000 0.010 0.000 1.336 89 A HN 0.781 nan 8.150 nan 0.000 0.528 90 T N 2.155 116.713 114.554 0.007 0.000 3.332 90 T HA 0.459 4.809 4.350 -0.000 0.000 0.385 90 T C -2.022 172.693 174.700 0.024 0.000 1.695 90 T CA -0.567 61.537 62.100 0.007 0.000 1.397 90 T CB -0.197 68.669 68.868 -0.002 0.000 1.100 90 T HN 0.561 nan 8.240 nan 0.000 0.669 97 R N 1.365 121.829 120.500 -0.060 0.000 3.076 97 R HA -0.058 4.281 4.340 -0.000 0.000 0.293 97 R C -1.373 174.872 176.300 -0.091 0.000 0.724 97 R CA 0.606 56.658 56.100 -0.080 0.000 0.919 97 R CB -1.154 29.107 30.300 -0.066 0.000 1.493 97 R HN 0.340 nan 8.270 nan 0.000 0.391 98 S N 3.185 118.830 115.700 -0.091 0.000 4.039 98 S HA -0.186 4.284 4.470 -0.000 0.000 0.484 98 S C 1.405 175.961 174.600 -0.073 0.000 1.094 98 S CA 0.738 58.892 58.200 -0.077 0.000 0.867 98 S CB 0.130 63.284 63.200 -0.077 0.000 0.695 98 S HN 0.598 nan 8.310 nan 0.000 0.468 99 L N 5.740 126.928 121.223 -0.060 0.000 2.046 99 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 99 L C 1.911 178.749 176.870 -0.053 0.000 1.077 99 L CA 2.267 57.072 54.840 -0.059 0.000 0.747 99 L CB -0.887 41.151 42.059 -0.035 0.000 0.896 99 L HN 0.774 nan 8.230 nan 0.000 0.432 100 N N -0.688 117.983 118.700 -0.048 0.000 2.309 100 N HA -0.148 4.592 4.740 -0.000 0.000 0.182 100 N C 1.731 177.215 175.510 -0.044 0.000 1.018 100 N CA 1.125 54.147 53.050 -0.046 0.000 0.876 100 N CB -0.364 38.092 38.487 -0.051 0.000 0.972 100 N HN 0.344 nan 8.380 nan 0.000 0.434 101 L N 0.856 122.048 121.223 -0.051 0.000 2.068 101 L HA -0.043 4.297 4.340 -0.000 0.000 0.204 101 L C 1.331 178.167 176.870 -0.056 0.000 1.076 101 L CA 1.701 56.513 54.840 -0.048 0.000 0.753 101 L CB -1.354 40.673 42.059 -0.053 0.000 0.910 101 L HN 0.254 nan 8.230 nan 0.000 0.439 102 T N -1.656 112.851 114.554 -0.077 0.000 3.113 102 T HA -0.109 4.241 4.350 -0.000 0.000 0.263 102 T C 1.824 176.458 174.700 -0.110 0.000 1.143 102 T CA 0.378 62.417 62.100 -0.103 0.000 1.090 102 T CB -0.233 68.555 68.868 -0.132 0.000 0.922 102 T HN 0.145 nan 8.240 nan 0.000 0.521 103 L N 1.025 122.213 121.223 -0.060 0.000 2.131 103 L HA 0.275 4.615 4.340 -0.000 0.000 0.206 103 L C 2.615 179.515 176.870 0.050 0.000 1.087 103 L CA 1.277 56.120 54.840 0.005 0.000 0.767 103 L CB -0.491 41.594 42.059 0.044 0.000 0.917 103 L HN 0.135 nan 8.230 nan 0.000 0.441 104 R N -0.910 119.595 120.500 0.008 0.000 2.090 104 R HA -0.079 4.261 4.340 -0.000 0.000 0.228 104 R C 2.144 178.449 176.300 0.009 0.000 1.110 104 R CA 0.903 57.014 56.100 0.018 0.000 0.973 104 R CB -0.174 30.118 30.300 -0.014 0.000 0.869 104 R HN 0.260 nan 8.270 nan 0.000 0.440 105 K N 0.178 120.557 120.400 -0.035 0.000 2.148 105 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 105 K C 1.963 178.508 176.600 -0.091 0.000 1.050 105 K CA 1.722 57.983 56.287 -0.044 0.000 0.942 105 K CB 0.059 32.527 32.500 -0.053 0.000 0.724 105 K HN 0.275 nan 8.250 nan 0.000 0.446 106 T N -2.514 111.915 114.554 -0.208 0.000 3.100 106 T HA 0.043 4.392 4.350 -0.000 0.000 0.253 106 T C 1.155 175.547 174.700 -0.513 0.000 1.118 106 T CA 0.386 62.250 62.100 -0.394 0.000 1.058 106 T CB -0.052 68.460 68.868 -0.594 0.000 0.953 106 T HN 0.071 nan 8.240 nan 0.000 0.515 107 F N 0.816 120.764 119.950 -0.004 0.000 2.729 107 F HA 0.473 4.999 4.527 -0.000 0.000 0.315 107 F C 1.672 177.484 175.800 0.021 0.000 1.102 107 F CA -0.551 57.451 58.000 0.003 0.000 1.204 107 F CB 0.722 39.707 39.000 -0.025 0.000 1.052 107 F HN 0.286 nan 8.300 nan 0.000 0.551 108 G N 2.213 111.115 108.800 0.171 0.000 2.249 108 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.273 108 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.273 108 G C 0.027 175.028 174.900 0.168 0.000 1.036 108 G CA -0.155 45.056 45.100 0.185 0.000 0.824 108 G HN 0.300 nan 8.290 nan 0.000 0.504 109 L N -0.490 120.769 121.223 0.059 0.000 2.367 109 L HA 0.565 4.904 4.340 -0.000 0.000 0.275 109 L C 1.414 178.242 176.870 -0.071 0.000 1.129 109 L CA -0.400 54.363 54.840 -0.127 0.000 0.839 109 L CB 0.367 42.335 42.059 -0.152 0.000 1.133 109 L HN 0.326 nan 8.230 nan 0.000 0.453 110 F N 0.309 120.169 119.950 -0.151 0.000 2.915 110 F HA 0.655 5.182 4.527 -0.001 0.000 0.347 110 F C 0.193 175.886 175.800 -0.178 0.000 1.104 110 F CA -0.767 57.152 58.000 -0.135 0.000 1.126 110 F CB 0.150 39.083 39.000 -0.112 0.000 1.145 110 F HN 0.260 nan 8.300 nan 0.000 0.541 111 A N 1.305 123.834 122.820 -0.484 0.000 2.375 111 A HA 0.601 4.921 4.320 -0.000 0.000 0.295 111 A C -1.526 175.801 177.584 -0.430 0.000 1.066 111 A CA -0.562 51.249 52.037 -0.377 0.000 0.722 111 A CB 0.596 19.284 19.000 -0.521 0.000 1.206 111 A HN 0.180 nan 8.150 nan 0.000 0.435 112 N N 1.474 120.004 118.700 -0.282 0.000 2.419 112 N HA 0.478 5.218 4.740 -0.000 0.000 0.264 112 N C -0.866 174.488 175.510 -0.260 0.000 1.031 112 N CA 0.037 52.926 53.050 -0.268 0.000 0.951 112 N CB 1.195 39.570 38.487 -0.187 0.000 1.101 112 N HN 0.325 nan 8.380 nan 0.000 0.488 113 V N 4.794 124.534 119.914 -0.291 0.000 2.350 113 V HA 0.513 4.632 4.120 -0.000 0.000 0.276 113 V C 0.159 176.153 176.094 -0.166 0.000 1.028 113 V CA -0.669 61.476 62.300 -0.259 0.000 0.860 113 V CB 0.884 32.510 31.823 -0.328 0.000 0.990 113 V HN 0.488 nan 8.190 nan 0.000 0.453 114 R N 5.352 125.776 120.500 -0.128 0.000 2.468 114 R HA 0.472 4.811 4.340 -0.000 0.000 0.302 114 R C -3.020 173.256 176.300 -0.040 0.000 1.041 114 R CA -1.700 54.355 56.100 -0.076 0.000 0.899 114 R CB 2.704 32.957 30.300 -0.078 0.000 1.167 114 R HN 0.427 nan 8.270 nan 0.000 0.483 115 P HA 0.464 nan 4.420 nan 0.000 0.296 115 P C -1.370 175.946 177.300 0.027 0.000 1.301 115 P CA -0.782 62.338 63.100 0.034 0.000 0.862 115 P CB 1.920 33.666 31.700 0.076 0.000 1.046 116 A N 2.401 125.239 122.820 0.029 0.000 2.457 116 A HA 0.582 4.902 4.320 -0.000 0.000 0.283 116 A C -0.616 176.996 177.584 0.047 0.000 1.166 116 A CA -0.569 51.486 52.037 0.030 0.000 0.740 116 A CB 0.686 19.690 19.000 0.007 0.000 1.181 116 A HN 0.442 nan 8.150 nan 0.000 0.446 117 K N 1.701 122.139 120.400 0.063 0.000 2.316 117 K HA 0.585 4.905 4.320 -0.000 0.000 0.251 117 K C -0.210 176.443 176.600 0.088 0.000 0.934 117 K CA -0.471 55.860 56.287 0.073 0.000 0.802 117 K CB 1.591 34.136 32.500 0.075 0.000 1.171 117 K HN 0.626 nan 8.250 nan 0.000 0.426 118 S N 2.793 118.549 115.700 0.094 0.000 2.558 118 S HA 0.050 4.519 4.470 -0.000 0.000 0.291 118 S C 0.157 174.831 174.600 0.122 0.000 1.306 118 S CA -0.198 58.070 58.200 0.114 0.000 1.056 118 S CB 0.168 63.427 63.200 0.098 0.000 0.836 118 S HN 0.335 nan 8.310 nan 0.000 0.504 119 I N 2.941 123.611 120.570 0.166 0.000 2.359 119 I HA 0.216 4.386 4.170 -0.000 0.000 0.294 119 I C 0.671 176.887 176.117 0.165 0.000 0.987 119 I CA -0.698 60.703 61.300 0.167 0.000 1.225 119 I CB 1.157 39.272 38.000 0.193 0.000 1.366 119 I HN 0.553 nan 8.210 nan 0.000 0.466 120 E N 4.211 124.487 120.200 0.127 0.000 2.415 120 E HA 0.204 4.553 4.350 -0.000 0.000 0.260 120 E C 1.022 177.702 176.600 0.133 0.000 1.016 120 E CA 0.571 57.036 56.400 0.109 0.000 0.924 120 E CB 0.565 30.315 29.700 0.084 0.000 0.961 120 E HN 0.894 nan 8.360 nan 0.000 0.459 121 G N 3.573 112.446 108.800 0.123 0.000 2.141 121 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.242 121 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.242 121 G C -0.215 174.812 174.900 0.212 0.000 0.982 121 G CA 0.109 45.288 45.100 0.131 0.000 0.662 121 G HN 0.425 nan 8.290 nan 0.000 0.527 122 F N 1.102 121.076 119.950 0.040 0.000 2.500 122 F HA 0.746 5.272 4.527 -0.001 0.000 0.349 122 F C -0.141 175.679 175.800 0.033 0.000 1.127 122 F CA -2.038 55.982 58.000 0.035 0.000 0.998 122 F CB 1.499 40.521 39.000 0.036 0.000 1.237 122 F HN -0.083 nan 8.300 nan 0.000 0.439 123 K N 4.116 124.245 120.400 -0.451 0.000 2.285 123 K HA 0.391 4.711 4.320 -0.000 0.000 0.286 123 K C -0.024 176.239 176.600 -0.562 0.000 1.072 123 K CA -0.038 56.027 56.287 -0.371 0.000 0.913 123 K CB 0.537 32.915 32.500 -0.203 0.000 1.067 123 K HN 0.741 nan 8.250 nan 0.000 0.479 124 T N -0.668 113.670 114.554 -0.360 0.000 2.927 124 T HA 0.278 4.628 4.350 -0.000 0.000 0.286 124 T C 0.994 175.623 174.700 -0.117 0.000 1.040 124 T CA -0.618 61.344 62.100 -0.230 0.000 1.010 124 T CB 1.227 70.042 68.868 -0.089 0.000 1.177 124 T HN 0.406 nan 8.240 nan 0.000 0.546 125 T N -0.262 114.236 114.554 -0.093 0.000 2.867 125 T HA 0.044 4.394 4.350 -0.000 0.000 0.268 125 T C -0.002 174.505 174.700 -0.322 0.000 1.057 125 T CA 1.296 63.261 62.100 -0.225 0.000 1.136 125 T CB -0.585 68.096 68.868 -0.313 0.000 0.874 125 T HN 0.602 nan 8.240 nan 0.000 0.466 126 Y N 1.441 121.727 120.300 -0.023 0.000 2.361 126 Y HA 0.492 5.042 4.550 -0.001 0.000 0.332 126 Y C 0.625 176.524 175.900 -0.001 0.000 1.101 126 Y CA -1.096 57.001 58.100 -0.004 0.000 1.137 126 Y CB 1.029 39.493 38.460 0.008 0.000 1.207 126 Y HN 0.047 nan 8.280 nan 0.000 0.463 127 E N 0.593 120.881 120.200 0.145 0.000 2.299 127 E HA 0.309 4.658 4.350 -0.000 0.000 0.265 127 E C -0.769 175.887 176.600 0.094 0.000 0.911 127 E CA -1.122 55.329 56.400 0.086 0.000 0.789 127 E CB 1.686 31.409 29.700 0.039 0.000 1.246 127 E HN 0.717 nan 8.360 nan 0.000 0.427 128 N N -0.720 118.025 118.700 0.074 0.000 2.693 128 N HA -0.201 4.538 4.740 -0.000 0.000 0.249 128 N C -0.312 175.246 175.510 0.080 0.000 1.119 128 N CA 0.503 53.594 53.050 0.069 0.000 0.717 128 N CB -1.125 37.397 38.487 0.059 0.000 1.071 128 N HN 0.264 nan 8.380 nan 0.000 0.555 129 V N 0.373 120.341 119.914 0.089 0.000 2.405 129 V HA 0.309 4.429 4.120 -0.000 0.000 0.264 129 V C -0.239 175.899 176.094 0.073 0.000 1.048 129 V CA 0.025 62.374 62.300 0.081 0.000 0.966 129 V CB 1.381 33.246 31.823 0.071 0.000 1.015 129 V HN 0.187 nan 8.190 nan 0.000 0.477 130 D N 6.363 126.808 120.400 0.076 0.000 2.421 130 D HA 0.426 5.065 4.640 -0.000 0.000 0.254 130 D C -0.993 175.354 176.300 0.079 0.000 1.238 130 D CA -0.174 53.870 54.000 0.074 0.000 0.919 130 D CB 1.071 41.914 40.800 0.072 0.000 1.152 130 D HN 0.598 nan 8.370 nan 0.000 0.552 131 L N 2.249 123.510 121.223 0.063 0.000 2.362 131 L HA 0.692 5.032 4.340 -0.000 0.000 0.271 131 L C -0.577 176.323 176.870 0.051 0.000 1.002 131 L CA -1.135 53.736 54.840 0.052 0.000 0.818 131 L CB 2.522 44.584 42.059 0.004 0.000 1.298 131 L HN 0.030 nan 8.230 nan 0.000 0.420 132 V N 3.778 123.725 119.914 0.056 0.000 2.577 132 V HA 0.522 4.641 4.120 -0.000 0.000 0.303 132 V C -0.806 175.293 176.094 0.009 0.000 1.042 132 V CA -0.468 61.864 62.300 0.053 0.000 0.872 132 V CB 2.415 34.316 31.823 0.131 0.000 0.998 132 V HN 0.550 nan 8.190 nan 0.000 0.423 133 L N 5.751 126.953 121.223 -0.036 0.000 2.438 133 L HA 0.723 5.063 4.340 -0.000 0.000 0.270 133 L C -1.618 175.198 176.870 -0.089 0.000 0.972 133 L CA -0.500 54.306 54.840 -0.056 0.000 0.831 133 L CB 1.849 43.870 42.059 -0.065 0.000 1.273 133 L HN 0.553 nan 8.230 nan 0.000 0.405 134 I N 4.861 125.388 120.570 -0.072 0.000 2.359 134 I HA 0.499 4.669 4.170 -0.000 0.000 0.294 134 I C -0.141 175.951 176.117 -0.042 0.000 0.987 134 I CA -0.054 61.197 61.300 -0.081 0.000 1.225 134 I CB 1.587 39.566 38.000 -0.035 0.000 1.366 134 I HN 0.544 nan 8.210 nan 0.000 0.466 135 R N 5.147 125.602 120.500 -0.074 0.000 2.534 135 R HA 0.382 4.722 4.340 -0.000 0.000 0.301 135 R C -0.650 175.618 176.300 -0.053 0.000 0.961 135 R CA -0.673 55.387 56.100 -0.067 0.000 0.871 135 R CB 1.368 31.603 30.300 -0.109 0.000 1.170 135 R HN 0.465 nan 8.270 nan 0.000 0.446 136 E N 2.795 122.983 120.200 -0.021 0.000 2.351 136 E HA -0.031 4.319 4.350 -0.000 0.000 0.266 136 E C -0.764 175.792 176.600 -0.073 0.000 1.031 136 E CA 0.266 56.670 56.400 0.006 0.000 0.911 136 E CB 0.756 30.476 29.700 0.033 0.000 0.986 136 E HN 0.545 nan 8.360 nan 0.000 0.446 137 N N 2.766 121.448 118.700 -0.029 0.000 2.416 137 N HA 0.140 4.880 4.740 -0.000 0.000 0.267 137 N C -0.214 175.294 175.510 -0.003 0.000 1.294 137 N CA 0.022 53.041 53.050 -0.052 0.000 0.891 137 N CB 0.693 39.135 38.487 -0.075 0.000 1.238 137 N HN 0.262 nan 8.380 nan 0.000 0.508 138 T N -1.091 113.468 114.554 0.009 0.000 3.174 138 T HA 0.136 4.486 4.350 -0.000 0.000 0.252 138 T C 0.669 175.378 174.700 0.015 0.000 0.984 138 T CA 0.403 62.523 62.100 0.033 0.000 1.113 138 T CB 1.056 69.958 68.868 0.056 0.000 1.088 138 T HN 0.411 nan 8.240 nan 0.000 0.442 139 E N -0.177 120.018 120.200 -0.008 0.000 3.530 139 E HA 0.640 4.990 4.350 -0.000 0.000 0.175 139 E C 0.833 177.397 176.600 -0.061 0.000 0.861 139 E CA -0.543 55.849 56.400 -0.014 0.000 1.136 139 E CB -0.061 29.637 29.700 -0.004 0.000 1.859 139 E HN 0.316 nan 8.360 nan 0.000 0.369 140 G N 0.638 109.394 108.800 -0.073 0.000 2.562 140 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.250 140 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.250 140 G C 0.441 175.292 174.900 -0.080 0.000 1.269 140 G CA 0.534 45.552 45.100 -0.137 0.000 0.919 140 G HN 0.521 nan 8.290 nan 0.000 0.574 141 E N -0.443 119.687 120.200 -0.116 0.000 2.273 141 E HA -0.064 4.286 4.350 -0.000 0.000 0.198 141 E C 1.390 178.164 176.600 0.290 0.000 1.002 141 E CA 1.771 58.203 56.400 0.053 0.000 0.828 141 E CB -0.148 29.584 29.700 0.052 0.000 0.747 141 E HN 0.460 nan 8.360 nan 0.000 0.491 142 Y N 0.113 120.348 120.300 -0.109 0.000 2.746 142 Y HA 0.284 4.834 4.550 -0.000 0.000 0.312 142 Y C 0.253 176.108 175.900 -0.074 0.000 1.117 142 Y CA -1.229 56.816 58.100 -0.090 0.000 1.324 142 Y CB -0.902 37.503 38.460 -0.091 0.000 1.173 142 Y HN -0.125 nan 8.280 nan 0.000 0.529 143 S N -1.670 114.073 115.700 0.071 0.000 2.610 143 S HA 0.433 4.902 4.470 -0.000 0.000 0.273 143 S C 1.527 176.115 174.600 -0.019 0.000 1.274 143 S CA -0.214 57.996 58.200 0.016 0.000 1.023 143 S CB 1.777 64.978 63.200 0.002 0.000 0.962 143 S HN 0.448 nan 8.310 nan 0.000 0.523 144 G N 0.556 109.335 108.800 -0.035 0.000 2.708 144 G HA2 0.094 4.053 3.960 -0.000 0.000 0.210 144 G HA3 0.094 4.053 3.960 -0.000 0.000 0.210 144 G C 0.322 175.165 174.900 -0.095 0.000 1.141 144 G CA -0.150 44.912 45.100 -0.062 0.000 0.788 144 G HN 0.771 nan 8.290 nan 0.000 0.531 145 I N 1.964 122.475 120.570 -0.098 0.000 2.329 145 I HA 0.244 4.414 4.170 -0.000 0.000 0.295 145 I C -0.065 175.920 176.117 -0.220 0.000 1.109 145 I CA -0.095 61.105 61.300 -0.167 0.000 1.297 145 I CB 0.196 38.133 38.000 -0.105 0.000 1.433 145 I HN 0.316 nan 8.210 nan 0.000 0.509 146 E N 5.560 125.563 120.200 -0.329 0.000 2.383 146 E HA 0.583 4.933 4.350 -0.000 0.000 0.275 146 E C -1.300 175.057 176.600 -0.405 0.000 0.918 146 E CA -1.037 55.190 56.400 -0.290 0.000 0.764 146 E CB 2.299 31.918 29.700 -0.135 0.000 1.252 146 E HN 0.366 nan 8.360 nan 0.000 0.449 147 H N 1.123 120.189 119.070 -0.008 0.000 2.806 147 H HA 0.426 4.982 4.556 -0.001 0.000 0.367 147 H C -0.734 174.591 175.328 -0.005 0.000 1.136 147 H CA -0.864 55.181 56.048 -0.005 0.000 1.178 147 H CB 1.835 31.596 29.762 -0.003 0.000 1.718 147 H HN 0.479 nan 8.280 nan 0.000 0.540 148 I N 3.275 123.933 120.570 0.147 0.000 2.282 148 I HA -0.012 4.158 4.170 -0.000 0.000 0.290 148 I C 1.806 177.955 176.117 0.053 0.000 1.090 148 I CA -0.315 61.028 61.300 0.073 0.000 1.231 148 I CB 0.951 38.979 38.000 0.047 0.000 1.434 148 I HN 0.416 nan 8.210 nan 0.000 0.487 149 V N 4.742 124.682 119.914 0.043 0.000 2.809 149 V HA -0.011 4.108 4.120 -0.000 0.000 0.256 149 V C 0.654 176.750 176.094 0.003 0.000 1.080 149 V CA 0.945 63.253 62.300 0.013 0.000 1.102 149 V CB -0.595 31.236 31.823 0.014 0.000 0.705 149 V HN 0.925 nan 8.190 nan 0.000 0.475 150 C N -5.981 113.325 119.300 0.009 0.000 3.176 150 C HA 0.528 4.988 4.460 -0.000 0.000 0.343 150 C C -1.625 173.369 174.990 0.007 0.000 1.332 150 C CA -0.328 58.693 59.018 0.005 0.000 1.200 150 C CB 0.425 28.166 27.740 0.001 0.000 1.440 150 C HN 0.214 nan 8.230 nan 0.000 0.458 151 P HA -0.139 nan 4.420 nan 0.000 0.221 151 P C 1.105 178.408 177.300 0.005 0.000 0.967 151 P CA 3.404 66.507 63.100 0.005 0.000 1.038 151 P CB -0.302 31.400 31.700 0.003 0.000 0.731 152 G N -2.135 106.668 108.800 0.005 0.000 3.820 152 G HA2 0.401 4.361 3.960 -0.000 0.000 0.293 152 G HA3 0.401 4.361 3.960 -0.000 0.000 0.293 152 G C -0.694 174.210 174.900 0.006 0.000 1.152 152 G CA 0.001 45.104 45.100 0.005 0.000 0.921 152 G HN 0.208 nan 8.290 nan 0.000 0.544 153 V N 0.525 120.444 119.914 0.009 0.000 2.525 153 V HA 0.505 4.624 4.120 -0.000 0.000 0.299 153 V C -0.617 175.488 176.094 0.019 0.000 1.034 153 V CA -0.720 61.587 62.300 0.012 0.000 0.863 153 V CB 2.002 33.832 31.823 0.012 0.000 0.999 153 V HN -0.022 nan 8.190 nan 0.000 0.423 154 V N 4.331 124.255 119.914 0.018 0.000 2.769 154 V HA 0.542 4.662 4.120 -0.000 0.000 0.312 154 V C -0.550 175.560 176.094 0.026 0.000 1.061 154 V CA -0.603 61.711 62.300 0.024 0.000 0.931 154 V CB 2.210 34.039 31.823 0.009 0.000 1.010 154 V HN 0.905 nan 8.190 nan 0.000 0.433 155 Q N 1.576 121.401 119.800 0.041 0.000 2.325 155 Q HA 0.531 4.871 4.340 -0.000 0.000 0.270 155 Q C -1.068 174.935 176.000 0.005 0.000 1.020 155 Q CA -0.314 55.511 55.803 0.037 0.000 0.785 155 Q CB 2.194 30.979 28.738 0.078 0.000 1.259 155 Q HN 0.772 nan 8.270 nan 0.000 0.452 156 S N 3.149 118.843 115.700 -0.010 0.000 2.462 156 S HA 0.520 4.989 4.470 -0.000 0.000 0.294 156 S C -0.254 174.334 174.600 -0.020 0.000 1.144 156 S CA -0.517 57.664 58.200 -0.032 0.000 1.088 156 S CB 0.615 63.795 63.200 -0.034 0.000 1.009 156 S HN 0.450 nan 8.310 nan 0.000 0.484 157 I N 3.129 123.680 120.570 -0.031 0.000 2.339 157 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 157 I C 0.187 176.296 176.117 -0.013 0.000 0.994 157 I CA -0.547 60.746 61.300 -0.012 0.000 1.191 157 I CB 1.242 39.240 38.000 -0.003 0.000 1.343 157 I HN 0.416 nan 8.210 nan 0.000 0.458 158 K N 6.906 127.300 120.400 -0.011 0.000 2.248 158 K HA 0.408 4.727 4.320 -0.000 0.000 0.281 158 K C -1.312 175.279 176.600 -0.015 0.000 1.054 158 K CA -0.602 55.672 56.287 -0.022 0.000 0.903 158 K CB 1.032 33.508 32.500 -0.040 0.000 1.077 158 K HN 0.389 nan 8.250 nan 0.000 0.474 159 L N 6.808 128.021 121.223 -0.017 0.000 2.313 159 L HA 0.509 4.849 4.340 -0.000 0.000 0.283 159 L C -1.257 175.610 176.870 -0.004 0.000 1.013 159 L CA -0.449 54.389 54.840 -0.003 0.000 0.816 159 L CB 1.127 43.187 42.059 0.002 0.000 1.236 159 L HN 0.668 nan 8.230 nan 0.000 0.419 160 I N 4.480 125.060 120.570 0.016 0.000 2.512 160 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 160 I C -0.462 175.689 176.117 0.057 0.000 1.069 160 I CA -0.381 60.945 61.300 0.043 0.000 1.056 160 I CB 2.339 40.373 38.000 0.056 0.000 1.229 160 I HN 0.714 nan 8.210 nan 0.000 0.429 161 T N 1.914 116.505 114.554 0.062 0.000 2.924 161 T HA 0.422 4.771 4.350 -0.000 0.000 0.291 161 T C 0.866 175.597 174.700 0.052 0.000 1.045 161 T CA -0.852 61.276 62.100 0.047 0.000 1.015 161 T CB 2.231 71.116 68.868 0.028 0.000 1.103 161 T HN 0.770 nan 8.240 nan 0.000 0.496 162 R N 0.789 121.309 120.500 0.033 0.000 2.090 162 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 162 R C 0.957 177.259 176.300 0.004 0.000 1.110 162 R CA 1.429 57.540 56.100 0.019 0.000 0.973 162 R CB -0.711 29.597 30.300 0.013 0.000 0.869 162 R HN 0.586 nan 8.270 nan 0.000 0.440 163 D N 1.214 121.615 120.400 0.001 0.000 2.104 163 D HA -0.122 4.517 4.640 -0.000 0.000 0.194 163 D C 1.920 178.197 176.300 -0.039 0.000 0.994 163 D CA 2.073 56.064 54.000 -0.014 0.000 0.830 163 D CB -0.249 40.544 40.800 -0.012 0.000 0.959 163 D HN 0.457 nan 8.370 nan 0.000 0.452 164 A N -0.121 122.683 122.820 -0.026 0.000 1.929 164 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 164 A C 2.392 179.965 177.584 -0.019 0.000 1.176 164 A CA 1.549 53.559 52.037 -0.045 0.000 0.628 164 A CB -0.422 18.579 19.000 0.001 0.000 0.816 164 A HN 0.132 nan 8.150 nan 0.000 0.444 165 S N -0.796 114.922 115.700 0.030 0.000 2.345 165 S HA -0.147 4.322 4.470 -0.000 0.000 0.220 165 S C 1.940 176.486 174.600 -0.090 0.000 1.031 165 S CA 1.306 59.516 58.200 0.017 0.000 0.996 165 S CB -0.284 62.923 63.200 0.012 0.000 0.882 165 S HN 0.726 nan 8.310 nan 0.000 0.445 166 E N 1.418 121.580 120.200 -0.062 0.000 2.086 166 E HA -0.291 4.059 4.350 -0.000 0.000 0.205 166 E C 2.183 178.778 176.600 -0.008 0.000 1.027 166 E CA 1.658 58.041 56.400 -0.028 0.000 0.830 166 E CB -0.163 29.535 29.700 -0.004 0.000 0.751 166 E HN 0.514 nan 8.360 nan 0.000 0.456 167 R N -0.027 120.434 120.500 -0.066 0.000 2.236 167 R HA -0.038 4.302 4.340 -0.000 0.000 0.208 167 R C 1.854 178.154 176.300 -0.001 0.000 1.036 167 R CA 1.127 57.167 56.100 -0.100 0.000 1.001 167 R CB 0.038 30.113 30.300 -0.375 0.000 0.896 167 R HN 0.131 nan 8.270 nan 0.000 0.464 168 V N 1.290 121.219 119.914 0.025 0.000 2.331 168 V HA -0.098 4.022 4.120 -0.000 0.000 0.242 168 V C 2.466 178.631 176.094 0.119 0.000 1.034 168 V CA 1.119 63.517 62.300 0.163 0.000 1.027 168 V CB -0.406 31.516 31.823 0.166 0.000 0.667 168 V HN 0.173 nan 8.190 nan 0.000 0.457 169 I N -0.215 120.353 120.570 -0.004 0.000 2.264 169 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 169 I C 2.890 179.030 176.117 0.039 0.000 1.111 169 I CA 1.583 62.833 61.300 -0.083 0.000 1.382 169 I CB -0.426 37.469 38.000 -0.175 0.000 1.060 169 I HN 0.241 nan 8.210 nan 0.000 0.418 170 R N 0.007 120.593 120.500 0.144 0.000 2.075 170 R HA -0.232 4.107 4.340 -0.000 0.000 0.230 170 R C 2.426 178.810 176.300 0.140 0.000 1.140 170 R CA 2.065 58.276 56.100 0.186 0.000 0.928 170 R CB -0.882 29.561 30.300 0.238 0.000 0.834 170 R HN 0.320 nan 8.270 nan 0.000 0.429 171 Y N 1.251 121.617 120.300 0.110 0.000 2.283 171 Y HA -0.323 4.226 4.550 -0.000 0.000 0.285 171 Y C 2.148 178.093 175.900 0.075 0.000 1.176 171 Y CA 1.538 59.711 58.100 0.122 0.000 1.229 171 Y CB -0.138 38.410 38.460 0.146 0.000 0.975 171 Y HN 0.164 nan 8.280 nan 0.000 0.537 172 A N -0.485 122.408 122.820 0.123 0.000 1.872 172 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 172 A C 2.058 179.569 177.584 -0.122 0.000 1.187 172 A CA 1.391 53.419 52.037 -0.014 0.000 0.614 172 A CB -1.320 17.606 19.000 -0.125 0.000 0.826 172 A HN 0.515 nan 8.150 nan 0.000 0.442 173 F N 0.370 120.189 119.950 -0.218 0.000 2.095 173 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 173 F C 2.574 178.173 175.800 -0.334 0.000 1.104 173 F CA 1.861 59.622 58.000 -0.398 0.000 1.232 173 F CB -0.137 38.259 39.000 -1.007 0.000 0.987 173 F HN 0.297 nan 8.300 nan 0.000 0.475 174 E N -1.395 118.727 120.200 -0.131 0.000 2.152 174 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 174 E C 1.747 178.288 176.600 -0.100 0.000 0.983 174 E CA 1.001 57.356 56.400 -0.075 0.000 0.818 174 E CB -0.243 29.435 29.700 -0.037 0.000 0.758 174 E HN 0.515 nan 8.360 nan 0.000 0.467 175 Y N 0.985 121.111 120.300 -0.289 0.000 2.243 175 Y HA -0.049 4.501 4.550 -0.000 0.000 0.293 175 Y C 2.252 178.093 175.900 -0.098 0.000 1.124 175 Y CA 1.081 59.027 58.100 -0.257 0.000 1.159 175 Y CB -0.141 38.142 38.460 -0.296 0.000 1.008 175 Y HN -0.020 nan 8.280 nan 0.000 0.527 176 A N 0.982 123.864 122.820 0.103 0.000 1.908 176 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 176 A C 2.359 179.943 177.584 -0.000 0.000 1.181 176 A CA 2.001 54.076 52.037 0.064 0.000 0.627 176 A CB -0.860 18.174 19.000 0.057 0.000 0.818 176 A HN 0.562 nan 8.150 nan 0.000 0.445 177 R N -0.236 120.266 120.500 0.002 0.000 2.081 177 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 177 R C 2.100 178.367 176.300 -0.055 0.000 1.131 177 R CA 1.498 57.600 56.100 0.004 0.000 0.960 177 R CB -0.453 29.875 30.300 0.047 0.000 0.856 177 R HN 0.385 nan 8.270 nan 0.000 0.436 178 A N 1.320 124.064 122.820 -0.126 0.000 2.172 178 A HA -0.011 4.308 4.320 -0.000 0.000 0.216 178 A C 1.819 179.273 177.584 -0.217 0.000 1.154 178 A CA 1.152 53.084 52.037 -0.176 0.000 0.701 178 A CB -0.399 18.458 19.000 -0.239 0.000 0.789 178 A HN 0.645 nan 8.150 nan 0.000 0.465 179 I N -6.226 114.210 120.570 -0.223 0.000 4.102 179 I HA 0.515 4.685 4.170 -0.000 0.000 0.325 179 I C 0.856 176.930 176.117 -0.072 0.000 1.471 179 I CA 0.183 61.380 61.300 -0.173 0.000 1.133 179 I CB 0.043 37.902 38.000 -0.235 0.000 1.184 179 I HN 0.217 nan 8.210 nan 0.000 0.451 180 G N 2.571 111.341 108.800 -0.050 0.000 2.298 180 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.287 180 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.287 180 G C -0.125 174.778 174.900 0.005 0.000 1.075 180 G CA -0.148 44.944 45.100 -0.014 0.000 0.960 180 G HN 0.592 nan 8.290 nan 0.000 0.502 181 R N -0.056 120.453 120.500 0.016 0.000 2.445 181 R HA 0.377 4.717 4.340 -0.000 0.000 0.308 181 R C -1.341 174.986 176.300 0.044 0.000 0.961 181 R CA -1.709 54.412 56.100 0.035 0.000 0.862 181 R CB 2.163 32.494 30.300 0.052 0.000 1.144 181 R HN 0.127 nan 8.270 nan 0.000 0.447 182 P HA -0.079 nan 4.420 nan 0.000 0.218 182 P C 0.091 177.430 177.300 0.066 0.000 1.152 182 P CA 0.880 64.011 63.100 0.051 0.000 0.826 182 P CB 0.541 32.263 31.700 0.036 0.000 0.790 183 R N -0.139 120.393 120.500 0.055 0.000 2.486 183 R HA 0.537 4.876 4.340 -0.000 0.000 0.286 183 R C -1.233 175.096 176.300 0.047 0.000 0.999 183 R CA -0.642 55.491 56.100 0.055 0.000 0.993 183 R CB 1.529 31.850 30.300 0.035 0.000 1.084 183 R HN -0.137 nan 8.270 nan 0.000 0.487 184 V N 6.061 125.992 119.914 0.029 0.000 2.612 184 V HA 0.453 4.573 4.120 -0.000 0.000 0.301 184 V C -1.149 174.915 176.094 -0.050 0.000 1.059 184 V CA -0.573 61.694 62.300 -0.055 0.000 0.886 184 V CB 1.586 33.265 31.823 -0.240 0.000 1.007 184 V HN 0.664 nan 8.190 nan 0.000 0.426 185 I N 6.739 127.306 120.570 -0.005 0.000 2.354 185 I HA 0.485 4.654 4.170 -0.000 0.000 0.292 185 I C -0.304 175.837 176.117 0.039 0.000 0.989 185 I CA -1.041 60.286 61.300 0.046 0.000 1.188 185 I CB 1.828 39.902 38.000 0.124 0.000 1.342 185 I HN 0.290 nan 8.210 nan 0.000 0.457 186 V N 7.180 127.135 119.914 0.068 0.000 2.353 186 V HA 0.152 4.272 4.120 -0.000 0.000 0.264 186 V C 0.413 176.637 176.094 0.215 0.000 1.049 186 V CA -0.556 61.828 62.300 0.140 0.000 0.896 186 V CB 1.120 33.008 31.823 0.108 0.000 1.025 186 V HN 0.449 nan 8.190 nan 0.000 0.475 187 V N 6.708 126.720 119.914 0.163 0.000 2.555 187 V HA 0.439 4.559 4.120 -0.000 0.000 0.286 187 V C 0.165 176.289 176.094 0.049 0.000 1.044 187 V CA 0.089 62.417 62.300 0.047 0.000 1.026 187 V CB 0.400 32.184 31.823 -0.065 0.000 0.981 187 V HN 1.192 nan 8.190 nan 0.000 0.480 188 H N 2.817 121.759 119.070 -0.214 0.000 3.054 188 H HA 0.733 5.288 4.556 -0.000 0.000 0.271 188 H C -0.644 174.495 175.328 -0.314 0.000 1.551 188 H CA -1.116 54.800 56.048 -0.220 0.000 1.196 188 H CB 1.570 31.337 29.762 0.010 0.000 1.867 188 H HN 0.278 nan 8.280 nan 0.000 0.637 189 K N -0.313 119.993 120.400 -0.157 0.000 3.307 189 K HA 0.318 4.638 4.320 -0.000 0.000 0.188 189 K C -0.093 176.580 176.600 0.121 0.000 1.063 189 K CA 0.202 56.389 56.287 -0.167 0.000 0.949 189 K CB 0.193 32.608 32.500 -0.142 0.000 0.707 189 K HN 0.531 nan 8.250 nan 0.000 0.441 190 S N -0.417 115.547 115.700 0.441 0.000 2.461 190 S HA -0.163 4.306 4.470 -0.000 0.000 0.246 190 S C 1.354 176.042 174.600 0.147 0.000 1.007 190 S CA 1.877 60.240 58.200 0.271 0.000 0.976 190 S CB -0.260 63.076 63.200 0.227 0.000 0.763 190 S HN 0.573 nan 8.310 nan 0.000 0.508 191 T N 2.362 116.980 114.554 0.107 0.000 2.652 191 T HA -0.058 4.291 4.350 -0.000 0.000 0.267 191 T C 1.736 176.463 174.700 0.046 0.000 1.039 191 T CA 1.558 63.691 62.100 0.055 0.000 1.153 191 T CB -0.208 68.666 68.868 0.009 0.000 0.863 191 T HN 0.631 nan 8.240 nan 0.000 0.428 192 I N -1.451 119.145 120.570 0.043 0.000 4.288 192 I HA 0.248 4.418 4.170 -0.000 0.000 0.331 192 I C 0.066 176.215 176.117 0.052 0.000 1.322 192 I CA 0.299 61.623 61.300 0.040 0.000 1.149 192 I CB -0.140 37.877 38.000 0.029 0.000 1.112 192 I HN 0.129 nan 8.210 nan 0.000 0.403 193 Q N 2.093 121.936 119.800 0.072 0.000 2.819 193 Q HA 0.309 4.649 4.340 -0.000 0.000 0.392 193 Q C 0.716 176.766 176.000 0.084 0.000 1.088 193 Q CA -0.533 55.317 55.803 0.078 0.000 1.062 193 Q CB 0.885 29.683 28.738 0.101 0.000 1.369 193 Q HN 0.311 nan 8.270 nan 0.000 0.434 194 R N 0.607 121.148 120.500 0.068 0.000 2.136 194 R HA -0.177 4.162 4.340 -0.000 0.000 0.242 194 R C 1.913 178.251 176.300 0.063 0.000 1.131 194 R CA 1.481 57.620 56.100 0.065 0.000 0.937 194 R CB -0.558 29.771 30.300 0.048 0.000 0.863 194 R HN 0.434 nan 8.270 nan 0.000 0.435 195 L N -0.427 120.829 121.223 0.055 0.000 2.023 195 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 195 L C 2.672 179.581 176.870 0.065 0.000 1.073 195 L CA 1.267 56.139 54.840 0.052 0.000 0.745 195 L CB -0.784 41.300 42.059 0.042 0.000 0.900 195 L HN 0.196 nan 8.230 nan 0.000 0.435 196 A N 0.373 123.232 122.820 0.065 0.000 1.834 196 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 196 A C 1.900 179.548 177.584 0.106 0.000 1.203 196 A CA 2.251 54.329 52.037 0.069 0.000 0.621 196 A CB -0.769 18.258 19.000 0.045 0.000 0.841 196 A HN 0.351 nan 8.150 nan 0.000 0.446 197 D N -0.630 119.845 120.400 0.124 0.000 2.178 197 D HA 0.004 4.644 4.640 -0.000 0.000 0.202 197 D C 2.032 178.437 176.300 0.175 0.000 0.974 197 D CA 1.182 55.290 54.000 0.181 0.000 0.841 197 D CB -0.645 40.294 40.800 0.230 0.000 0.953 197 D HN 0.440 nan 8.370 nan 0.000 0.478 198 G N 0.980 109.851 108.800 0.118 0.000 2.440 198 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 198 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 198 G C 1.533 176.477 174.900 0.075 0.000 1.154 198 G CA 0.666 45.808 45.100 0.071 0.000 0.767 198 G HN 0.258 nan 8.290 nan 0.000 0.552 199 L N -0.270 121.012 121.223 0.098 0.000 2.017 199 L HA 0.092 4.431 4.340 -0.000 0.000 0.208 199 L C 2.433 179.376 176.870 0.121 0.000 1.073 199 L CA 1.565 56.460 54.840 0.092 0.000 0.745 199 L CB -0.971 41.143 42.059 0.091 0.000 0.894 199 L HN 0.210 nan 8.230 nan 0.000 0.432 200 F N -0.682 119.279 119.950 0.019 0.000 2.065 200 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 200 F C 2.380 178.182 175.800 0.004 0.000 1.112 200 F CA 2.185 60.198 58.000 0.022 0.000 1.212 200 F CB -0.589 38.439 39.000 0.046 0.000 0.975 200 F HN -0.073 nan 8.300 nan 0.000 0.476 201 V N 0.764 120.760 119.914 0.137 0.000 2.287 201 V HA -0.362 3.757 4.120 -0.000 0.000 0.248 201 V C 2.214 178.281 176.094 -0.046 0.000 1.053 201 V CA 2.265 64.553 62.300 -0.020 0.000 1.027 201 V CB -0.771 30.952 31.823 -0.166 0.000 0.646 201 V HN 0.372 nan 8.190 nan 0.000 0.447 202 N N 0.034 118.722 118.700 -0.020 0.000 2.104 202 N HA -0.142 4.597 4.740 -0.000 0.000 0.190 202 N C 1.738 177.239 175.510 -0.016 0.000 1.024 202 N CA 1.428 54.471 53.050 -0.012 0.000 0.853 202 N CB -0.667 37.821 38.487 0.002 0.000 1.008 202 N HN 0.349 nan 8.380 nan 0.000 0.424 203 V N 1.493 121.384 119.914 -0.039 0.000 2.392 203 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 203 V C 2.348 178.421 176.094 -0.035 0.000 1.059 203 V CA 1.797 64.066 62.300 -0.051 0.000 1.051 203 V CB -0.874 30.891 31.823 -0.097 0.000 0.658 203 V HN 0.322 nan 8.190 nan 0.000 0.455 204 A N -0.527 122.246 122.820 -0.079 0.000 1.873 204 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 204 A C 2.291 179.960 177.584 0.142 0.000 1.186 204 A CA 1.693 53.751 52.037 0.035 0.000 0.616 204 A CB -0.415 18.537 19.000 -0.080 0.000 0.823 204 A HN 0.499 nan 8.150 nan 0.000 0.442 205 K N -0.735 119.703 120.400 0.063 0.000 2.103 205 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 205 K C 2.056 178.689 176.600 0.054 0.000 1.048 205 K CA 1.615 57.941 56.287 0.065 0.000 0.930 205 K CB -0.060 32.455 32.500 0.026 0.000 0.716 205 K HN 0.485 nan 8.250 nan 0.000 0.444 206 E N 1.220 121.443 120.200 0.039 0.000 2.112 206 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 206 E C 1.800 178.412 176.600 0.020 0.000 0.979 206 E CA 0.790 57.202 56.400 0.021 0.000 0.814 206 E CB -0.071 29.636 29.700 0.011 0.000 0.762 206 E HN 0.170 nan 8.360 nan 0.000 0.460 207 L N 0.120 121.382 121.223 0.064 0.000 2.141 207 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 207 L C 2.478 179.299 176.870 -0.081 0.000 1.094 207 L CA 1.123 56.005 54.840 0.069 0.000 0.763 207 L CB -0.573 41.623 42.059 0.230 0.000 0.908 207 L HN 0.211 nan 8.230 nan 0.000 0.437 208 S N 0.959 116.639 115.700 -0.032 0.000 2.399 208 S HA -0.310 4.160 4.470 -0.000 0.000 0.235 208 S C 2.071 176.572 174.600 -0.166 0.000 1.063 208 S CA 2.316 60.445 58.200 -0.118 0.000 1.070 208 S CB -0.202 63.060 63.200 0.104 0.000 0.904 208 S HN 0.561 nan 8.310 nan 0.000 0.456 209 K N 1.122 121.461 120.400 -0.101 0.000 2.097 209 K HA -0.124 4.195 4.320 -0.000 0.000 0.205 209 K C 1.647 178.147 176.600 -0.166 0.000 1.050 209 K CA 1.631 57.858 56.287 -0.100 0.000 0.938 209 K CB -0.609 31.851 32.500 -0.067 0.000 0.718 209 K HN 0.782 nan 8.250 nan 0.000 0.442 210 E N -0.176 119.873 120.200 -0.251 0.000 2.365 210 E HA -0.045 4.305 4.350 -0.000 0.000 0.188 210 E C -0.861 175.285 176.600 -0.757 0.000 1.102 210 E CA -0.256 55.888 56.400 -0.427 0.000 0.927 210 E CB -0.212 29.224 29.700 -0.440 0.000 1.073 210 E HN 0.425 nan 8.360 nan 0.000 0.467 211 Y N -0.390 119.721 120.300 -0.315 0.000 2.516 211 Y HA 0.282 4.831 4.550 -0.000 0.000 0.329 211 Y C -2.186 173.593 175.900 -0.202 0.000 1.095 211 Y CA -2.080 55.837 58.100 -0.305 0.000 1.213 211 Y CB 1.738 39.850 38.460 -0.580 0.000 1.109 211 Y HN 0.078 nan 8.280 nan 0.000 0.630 212 P HA -0.062 nan 4.420 nan 0.000 0.231 212 P C 0.886 178.203 177.300 0.028 0.000 1.168 212 P CA 1.110 64.205 63.100 -0.009 0.000 0.779 212 P CB 0.403 32.084 31.700 -0.031 0.000 0.844 213 D N -0.943 119.486 120.400 0.049 0.000 2.224 213 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 213 D C 0.587 176.938 176.300 0.084 0.000 0.965 213 D CA 0.794 54.830 54.000 0.059 0.000 0.852 213 D CB -0.410 40.425 40.800 0.059 0.000 0.947 213 D HN 0.087 nan 8.370 nan 0.000 0.494 214 L N 1.201 122.500 121.223 0.126 0.000 2.343 214 L HA 0.348 4.687 4.340 -0.000 0.000 0.275 214 L C 0.246 177.218 176.870 0.171 0.000 1.056 214 L CA -0.238 54.705 54.840 0.172 0.000 0.804 214 L CB 1.346 43.587 42.059 0.304 0.000 1.203 214 L HN -0.171 nan 8.230 nan 0.000 0.440 215 T N 3.165 117.809 114.554 0.149 0.000 2.767 215 T HA 0.448 4.798 4.350 -0.000 0.000 0.284 215 T C -0.150 174.644 174.700 0.158 0.000 0.973 215 T CA -0.441 61.737 62.100 0.130 0.000 0.996 215 T CB 1.496 70.411 68.868 0.079 0.000 0.927 215 T HN 0.299 nan 8.240 nan 0.000 0.456 216 L N 3.996 125.329 121.223 0.184 0.000 2.265 216 L HA 0.436 4.776 4.340 -0.000 0.000 0.288 216 L C -0.059 176.869 176.870 0.097 0.000 1.058 216 L CA 0.157 55.097 54.840 0.168 0.000 0.809 216 L CB 0.238 42.448 42.059 0.252 0.000 1.179 216 L HN 0.606 nan 8.230 nan 0.000 0.429 217 E N 2.338 122.580 120.200 0.071 0.000 2.235 217 E HA 0.612 4.962 4.350 -0.000 0.000 0.265 217 E C -0.855 175.790 176.600 0.075 0.000 0.940 217 E CA -0.802 55.638 56.400 0.067 0.000 0.819 217 E CB 1.772 31.509 29.700 0.061 0.000 1.206 217 E HN 0.637 nan 8.360 nan 0.000 0.409 218 T N -1.197 113.411 114.554 0.090 0.000 2.824 218 T HA 0.552 4.902 4.350 -0.000 0.000 0.282 218 T C -0.502 174.314 174.700 0.195 0.000 0.993 218 T CA -0.850 61.332 62.100 0.136 0.000 0.967 218 T CB 1.750 70.658 68.868 0.067 0.000 0.960 218 T HN 0.443 nan 8.240 nan 0.000 0.441 219 E N 2.317 122.655 120.200 0.230 0.000 2.314 219 E HA 0.525 4.875 4.350 -0.000 0.000 0.272 219 E C -0.879 175.646 176.600 -0.125 0.000 0.884 219 E CA -0.918 55.537 56.400 0.092 0.000 0.753 219 E CB 1.777 31.527 29.700 0.082 0.000 1.213 219 E HN 0.666 nan 8.360 nan 0.000 0.432 220 L N 4.651 125.708 121.223 -0.277 0.000 2.397 220 L HA 0.153 4.493 4.340 -0.000 0.000 0.271 220 L C 1.287 177.965 176.870 -0.319 0.000 1.148 220 L CA -0.370 54.186 54.840 -0.473 0.000 0.825 220 L CB 0.332 42.187 42.059 -0.339 0.000 1.117 220 L HN 0.699 nan 8.230 nan 0.000 0.456 221 I N -0.078 120.247 120.570 -0.409 0.000 2.236 221 I HA -0.290 3.880 4.170 -0.000 0.000 0.249 221 I C 1.603 177.602 176.117 -0.197 0.000 1.102 221 I CA 1.318 62.425 61.300 -0.321 0.000 1.365 221 I CB -0.904 36.858 38.000 -0.396 0.000 1.051 221 I HN 0.643 nan 8.210 nan 0.000 0.420 222 D N 1.259 121.549 120.400 -0.183 0.000 2.268 222 D HA -0.246 4.394 4.640 -0.000 0.000 0.189 222 D C 1.992 178.244 176.300 -0.079 0.000 1.010 222 D CA 2.077 56.010 54.000 -0.112 0.000 0.862 222 D CB -0.296 40.442 40.800 -0.103 0.000 0.943 222 D HN 0.425 nan 8.370 nan 0.000 0.451 223 N N -0.488 118.168 118.700 -0.074 0.000 2.251 223 N HA -0.008 4.732 4.740 -0.000 0.000 0.181 223 N C 1.836 177.342 175.510 -0.007 0.000 1.019 223 N CA 0.508 53.546 53.050 -0.021 0.000 0.862 223 N CB -0.267 38.221 38.487 0.002 0.000 0.992 223 N HN 0.040 nan 8.380 nan 0.000 0.429 224 S N 0.904 116.572 115.700 -0.053 0.000 2.374 224 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 224 S C 2.111 176.618 174.600 -0.155 0.000 1.037 224 S CA 1.221 59.353 58.200 -0.113 0.000 1.024 224 S CB -0.387 62.716 63.200 -0.161 0.000 0.861 224 S HN 0.274 nan 8.310 nan 0.000 0.456 225 V N 1.289 121.134 119.914 -0.116 0.000 2.535 225 V HA 0.086 4.205 4.120 -0.000 0.000 0.246 225 V C 1.819 177.878 176.094 -0.058 0.000 1.045 225 V CA 0.993 63.232 62.300 -0.102 0.000 1.058 225 V CB -0.359 31.413 31.823 -0.085 0.000 0.689 225 V HN 0.508 nan 8.190 nan 0.000 0.461 226 L N 0.028 121.233 121.223 -0.030 0.000 1.989 226 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 226 L C 2.764 179.654 176.870 0.033 0.000 1.071 226 L CA 2.485 57.326 54.840 0.002 0.000 0.749 226 L CB -0.398 41.664 42.059 0.006 0.000 0.890 226 L HN 0.340 nan 8.230 nan 0.000 0.431 227 K N -0.999 119.442 120.400 0.068 0.000 2.057 227 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 227 K C 1.877 178.589 176.600 0.187 0.000 1.050 227 K CA 1.236 57.614 56.287 0.151 0.000 0.935 227 K CB -0.116 32.536 32.500 0.253 0.000 0.715 227 K HN 0.218 nan 8.250 nan 0.000 0.439 228 V N 1.081 121.044 119.914 0.081 0.000 2.407 228 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 228 V C 2.180 178.268 176.094 -0.009 0.000 1.055 228 V CA 1.424 63.721 62.300 -0.006 0.000 1.049 228 V CB -0.225 31.438 31.823 -0.265 0.000 0.662 228 V HN 0.080 nan 8.190 nan 0.000 0.455 229 V N 0.744 120.642 119.914 -0.026 0.000 2.591 229 V HA -0.175 3.945 4.120 -0.000 0.000 0.249 229 V C 2.714 178.881 176.094 0.122 0.000 1.053 229 V CA 2.152 64.440 62.300 -0.020 0.000 1.068 229 V CB -0.890 30.919 31.823 -0.024 0.000 0.689 229 V HN 0.811 nan 8.190 nan 0.000 0.462 230 T N -1.459 113.156 114.554 0.103 0.000 2.821 230 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 230 T C 0.976 175.751 174.700 0.125 0.000 1.046 230 T CA 1.493 63.660 62.100 0.112 0.000 1.139 230 T CB -0.193 68.722 68.868 0.077 0.000 0.871 230 T HN 0.434 nan 8.240 nan 0.000 0.454 231 N N 1.041 119.819 118.700 0.130 0.000 2.827 231 N HA 0.332 5.072 4.740 -0.000 0.000 0.240 231 N C -2.807 172.796 175.510 0.155 0.000 1.352 231 N CA -1.684 51.443 53.050 0.128 0.000 0.760 231 N CB 1.498 40.038 38.487 0.088 0.000 1.426 231 N HN -0.162 nan 8.380 nan 0.000 0.561 232 P HA -0.157 nan 4.420 nan 0.000 0.217 232 P C 1.016 178.421 177.300 0.175 0.000 1.148 232 P CA 1.338 64.521 63.100 0.138 0.000 0.828 232 P CB 0.204 31.960 31.700 0.093 0.000 0.783 233 S N -1.001 114.775 115.700 0.128 0.000 2.515 233 S HA 0.049 4.519 4.470 -0.000 0.000 0.231 233 S C 1.926 176.564 174.600 0.063 0.000 0.987 233 S CA 0.673 58.929 58.200 0.094 0.000 0.936 233 S CB -1.107 62.132 63.200 0.064 0.000 0.766 233 S HN 0.116 nan 8.310 nan 0.000 0.528 234 A N 0.167 123.013 122.820 0.043 0.000 2.216 234 A HA 0.158 4.478 4.320 -0.000 0.000 0.214 234 A C 0.815 178.186 177.584 -0.355 0.000 1.160 234 A CA 0.534 52.475 52.037 -0.159 0.000 0.725 234 A CB -0.666 18.191 19.000 -0.238 0.000 0.784 234 A HN 0.672 nan 8.150 nan 0.000 0.472 235 Y N -1.610 118.699 120.300 0.015 0.000 2.716 235 Y HA 0.166 4.716 4.550 -0.000 0.000 0.260 235 Y C 1.554 177.466 175.900 0.021 0.000 1.141 235 Y CA 0.029 58.137 58.100 0.014 0.000 1.168 235 Y CB -0.015 38.449 38.460 0.007 0.000 1.189 235 Y HN 0.139 nan 8.280 nan 0.000 0.549 236 T N -0.184 114.437 114.554 0.112 0.000 3.160 236 T HA -0.071 4.279 4.350 -0.000 0.000 0.257 236 T C 0.650 175.392 174.700 0.070 0.000 1.147 236 T CA 0.997 63.151 62.100 0.089 0.000 1.064 236 T CB -0.200 68.708 68.868 0.067 0.000 0.949 236 T HN 0.452 nan 8.240 nan 0.000 0.526 237 D N 0.326 120.762 120.400 0.060 0.000 3.008 237 D HA 0.497 5.137 4.640 -0.000 0.000 0.312 237 D C 0.736 177.078 176.300 0.069 0.000 1.361 237 D CA -0.366 53.665 54.000 0.051 0.000 0.858 237 D CB 0.229 41.044 40.800 0.025 0.000 1.098 237 D HN 0.220 nan 8.370 nan 0.000 0.482 238 A N 0.313 123.196 122.820 0.106 0.000 2.901 238 A HA 0.465 4.784 4.320 -0.000 0.000 0.212 238 A C 0.597 178.242 177.584 0.101 0.000 2.026 238 A CA 0.381 52.502 52.037 0.139 0.000 0.806 238 A CB -0.292 18.826 19.000 0.196 0.000 1.353 238 A HN 0.458 nan 8.150 nan 0.000 0.496 239 V N 0.933 120.906 119.914 0.099 0.000 4.056 239 V HA -0.145 3.974 4.120 -0.000 0.000 0.459 239 V C -0.241 175.869 176.094 0.026 0.000 0.682 239 V CA 0.435 62.776 62.300 0.068 0.000 1.872 239 V CB -2.383 29.489 31.823 0.082 0.000 2.268 239 V HN 0.686 nan 8.190 nan 0.000 0.494 240 S N 3.985 119.694 115.700 0.015 0.000 2.451 240 S HA 0.802 5.272 4.470 -0.000 0.000 0.301 240 S C -0.054 174.547 174.600 0.001 0.000 1.116 240 S CA -0.781 57.423 58.200 0.006 0.000 1.093 240 S CB 2.164 65.356 63.200 -0.014 0.000 1.017 240 S HN 0.821 nan 8.310 nan 0.000 0.482 241 V N 1.308 121.238 119.914 0.025 0.000 2.581 241 V HA 0.855 4.975 4.120 -0.000 0.000 0.303 241 V C 0.107 176.339 176.094 0.231 0.000 1.041 241 V CA -0.926 61.431 62.300 0.096 0.000 0.907 241 V CB 0.550 32.402 31.823 0.050 0.000 0.994 241 V HN 1.201 nan 8.190 nan 0.000 0.442 242 C N 1.971 121.412 119.300 0.234 0.000 3.303 242 C HA 0.702 5.162 4.460 -0.000 0.000 0.340 242 C C -3.164 171.702 174.990 -0.207 0.000 1.274 242 C CA -1.521 57.534 59.018 0.061 0.000 1.234 242 C CB 1.308 29.081 27.740 0.055 0.000 1.532 242 C HN 0.643 nan 8.230 nan 0.000 0.483 243 P HA 0.191 nan 4.420 nan 0.000 0.271 243 P C 0.862 177.901 177.300 -0.434 0.000 1.244 243 P CA 0.142 62.873 63.100 -0.614 0.000 0.793 243 P CB 0.629 31.902 31.700 -0.711 0.000 0.984 244 N N 0.476 118.902 118.700 -0.456 0.000 2.060 244 N HA -0.189 4.550 4.740 -0.000 0.000 0.195 244 N C 1.437 176.513 175.510 -0.723 0.000 1.028 244 N CA 1.667 54.379 53.050 -0.563 0.000 0.861 244 N CB -0.812 37.277 38.487 -0.663 0.000 1.029 244 N HN 0.266 nan 8.380 nan 0.000 0.428 245 L N -0.026 120.724 121.223 -0.789 0.000 2.023 245 L HA -0.088 4.251 4.340 -0.000 0.000 0.205 245 L C 1.957 178.632 176.870 -0.325 0.000 1.073 245 L CA 1.435 55.915 54.840 -0.599 0.000 0.745 245 L CB -1.004 40.771 42.059 -0.473 0.000 0.900 245 L HN 0.109 nan 8.230 nan 0.000 0.435 246 Y N 0.368 120.544 120.300 -0.206 0.000 2.151 246 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 246 Y C 2.553 178.359 175.900 -0.156 0.000 1.166 246 Y CA 1.055 59.059 58.100 -0.161 0.000 1.163 246 Y CB -1.812 36.547 38.460 -0.169 0.000 0.974 246 Y HN 0.267 nan 8.280 nan 0.000 0.511 247 G N -0.412 108.352 108.800 -0.060 0.000 2.446 247 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 247 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 247 G C 1.445 176.289 174.900 -0.093 0.000 1.168 247 G CA 1.310 46.356 45.100 -0.089 0.000 0.771 247 G HN 0.393 nan 8.290 nan 0.000 0.551 248 D N 0.388 120.713 120.400 -0.126 0.000 2.149 248 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 248 D C 2.475 178.759 176.300 -0.026 0.000 0.990 248 D CA 0.648 54.612 54.000 -0.060 0.000 0.839 248 D CB -0.184 40.617 40.800 0.001 0.000 0.948 248 D HN 0.407 nan 8.370 nan 0.000 0.460 249 I N -0.282 120.276 120.570 -0.021 0.000 2.296 249 I HA -0.143 4.026 4.170 -0.000 0.000 0.242 249 I C 2.447 178.546 176.117 -0.031 0.000 1.087 249 I CA 0.290 61.584 61.300 -0.010 0.000 1.393 249 I CB -0.067 37.940 38.000 0.011 0.000 1.093 249 I HN 0.015 nan 8.210 nan 0.000 0.421 250 L N 0.594 121.794 121.223 -0.038 0.000 2.079 250 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 250 L C 2.812 179.637 176.870 -0.075 0.000 1.081 250 L CA 1.827 56.626 54.840 -0.068 0.000 0.752 250 L CB -0.651 41.362 42.059 -0.077 0.000 0.896 250 L HN 0.412 nan 8.230 nan 0.000 0.433 251 S N -1.076 114.586 115.700 -0.064 0.000 2.357 251 S HA -0.174 4.295 4.470 -0.000 0.000 0.221 251 S C 1.489 176.057 174.600 -0.053 0.000 1.031 251 S CA 1.180 59.342 58.200 -0.063 0.000 0.982 251 S CB -0.449 62.711 63.200 -0.066 0.000 0.853 251 S HN 0.314 nan 8.310 nan 0.000 0.458 252 D N 1.500 121.874 120.400 -0.044 0.000 2.218 252 D HA 0.020 4.660 4.640 -0.000 0.000 0.204 252 D C 1.835 178.111 176.300 -0.041 0.000 0.976 252 D CA 0.732 54.712 54.000 -0.034 0.000 0.853 252 D CB -0.267 40.519 40.800 -0.023 0.000 0.939 252 D HN 0.369 nan 8.370 nan 0.000 0.481 253 L N 0.371 121.560 121.223 -0.056 0.000 2.023 253 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 253 L C 1.693 178.503 176.870 -0.101 0.000 1.073 253 L CA 1.181 55.975 54.840 -0.077 0.000 0.745 253 L CB -0.181 41.825 42.059 -0.087 0.000 0.900 253 L HN -0.041 nan 8.230 nan 0.000 0.435 254 N N 0.114 118.754 118.700 -0.100 0.000 2.091 254 N HA -0.208 4.532 4.740 -0.000 0.000 0.193 254 N C 1.907 177.375 175.510 -0.070 0.000 1.021 254 N CA 1.817 54.807 53.050 -0.101 0.000 0.862 254 N CB -0.497 37.938 38.487 -0.086 0.000 1.018 254 N HN 0.307 nan 8.380 nan 0.000 0.429 255 S N -0.290 115.383 115.700 -0.045 0.000 2.382 255 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 255 S C 2.048 176.643 174.600 -0.007 0.000 1.027 255 S CA 1.133 59.324 58.200 -0.015 0.000 0.991 255 S CB -0.674 62.521 63.200 -0.008 0.000 0.823 255 S HN 0.578 nan 8.310 nan 0.000 0.469 256 G N 1.587 110.369 108.800 -0.031 0.000 2.422 256 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 256 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 256 G C 1.329 176.201 174.900 -0.045 0.000 1.146 256 G CA 0.575 45.662 45.100 -0.022 0.000 0.769 256 G HN 0.428 nan 8.290 nan 0.000 0.547 257 L N 1.274 122.403 121.223 -0.156 0.000 2.027 257 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 257 L C 3.346 180.202 176.870 -0.023 0.000 1.074 257 L CA 1.585 56.254 54.840 -0.285 0.000 0.745 257 L CB -0.398 41.430 42.059 -0.384 0.000 0.898 257 L HN 0.441 nan 8.230 nan 0.000 0.433 258 S N -0.445 115.261 115.700 0.011 0.000 2.371 258 S HA -0.032 4.437 4.470 -0.000 0.000 0.224 258 S C 1.637 176.322 174.600 0.142 0.000 1.029 258 S CA 0.839 59.085 58.200 0.076 0.000 0.978 258 S CB 0.015 63.251 63.200 0.060 0.000 0.833 258 S HN 0.335 nan 8.310 nan 0.000 0.466 259 A N -0.943 121.966 122.820 0.149 0.000 2.606 259 A HA 0.670 4.990 4.320 -0.000 0.000 0.230 259 A C 1.598 179.327 177.584 0.242 0.000 1.279 259 A CA 0.574 52.761 52.037 0.250 0.000 1.010 259 A CB -0.283 18.831 19.000 0.190 0.000 1.271 259 A HN 1.518 nan 8.150 nan 0.000 0.584 260 G N 0.034 108.925 108.800 0.151 0.000 2.284 260 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 260 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 260 G C 0.770 175.729 174.900 0.097 0.000 0.997 260 G CA 1.413 46.590 45.100 0.129 0.000 0.621 260 G HN 1.970 nan 8.290 nan 0.000 0.534 261 S N -0.942 114.814 115.700 0.094 0.000 3.132 261 S HA 0.771 5.240 4.470 -0.000 0.000 0.322 261 S C 0.534 175.160 174.600 0.044 0.000 1.124 261 S CA 0.014 58.247 58.200 0.056 0.000 0.906 261 S CB 1.126 64.353 63.200 0.045 0.000 1.349 261 S HN 1.421 nan 8.310 nan 0.000 0.686 262 L N -2.042 119.201 121.223 0.035 0.000 3.366 262 L HA 0.640 4.980 4.340 -0.000 0.000 0.304 262 L C 0.956 177.865 176.870 0.064 0.000 1.292 262 L CA -0.288 54.574 54.840 0.037 0.000 1.012 262 L CB -0.109 41.963 42.059 0.022 0.000 1.414 262 L HN 0.780 nan 8.230 nan 0.000 0.603 263 G N 0.581 109.402 108.800 0.035 0.000 2.776 263 G HA2 0.092 4.052 3.960 -0.000 0.000 0.209 263 G HA3 0.092 4.052 3.960 -0.000 0.000 0.209 263 G C 1.103 176.016 174.900 0.022 0.000 1.145 263 G CA 0.335 45.443 45.100 0.014 0.000 0.791 263 G HN 0.419 nan 8.290 nan 0.000 0.530 264 L N 0.432 121.665 121.223 0.016 0.000 2.766 264 L HA 0.189 4.528 4.340 -0.000 0.000 0.242 264 L C 0.231 177.124 176.870 0.038 0.000 1.136 264 L CA 0.019 54.863 54.840 0.007 0.000 0.933 264 L CB 0.459 42.504 42.059 -0.023 0.000 1.241 264 L HN -0.044 nan 8.230 nan 0.000 0.522 265 T N 2.324 116.903 114.554 0.042 0.000 2.771 265 T HA 0.368 4.718 4.350 -0.000 0.000 0.291 265 T C -2.504 172.193 174.700 -0.004 0.000 0.954 265 T CA -1.270 60.841 62.100 0.019 0.000 1.045 265 T CB 1.407 70.278 68.868 0.005 0.000 0.917 265 T HN -0.106 nan 8.240 nan 0.000 0.484 266 P HA 0.480 nan 4.420 nan 0.000 0.296 266 P C -0.952 176.332 177.300 -0.025 0.000 1.301 266 P CA -0.749 62.346 63.100 -0.009 0.000 0.862 266 P CB 1.308 33.029 31.700 0.034 0.000 1.046 267 S N 1.260 116.928 115.700 -0.054 0.000 2.599 267 S HA 0.903 5.373 4.470 -0.000 0.000 0.294 267 S C -1.165 173.373 174.600 -0.104 0.000 1.094 267 S CA -0.905 57.242 58.200 -0.088 0.000 0.931 267 S CB 1.621 64.743 63.200 -0.128 0.000 1.093 267 S HN 0.527 nan 8.310 nan 0.000 0.488 268 A N 2.143 124.848 122.820 -0.191 0.000 2.343 268 A HA 0.693 5.013 4.320 -0.000 0.000 0.308 268 A C -0.858 176.401 177.584 -0.541 0.000 1.092 268 A CA -0.879 50.909 52.037 -0.415 0.000 0.751 268 A CB 0.867 19.724 19.000 -0.238 0.000 1.203 268 A HN 0.800 nan 8.150 nan 0.000 0.452 269 N N 2.384 120.670 118.700 -0.690 0.000 2.609 269 N HA 0.306 5.045 4.740 -0.000 0.000 0.234 269 N C -1.199 173.889 175.510 -0.702 0.000 1.001 269 N CA -0.183 52.519 53.050 -0.580 0.000 0.926 269 N CB 1.164 39.404 38.487 -0.412 0.000 1.130 269 N HN 0.505 nan 8.380 nan 0.000 0.510 270 I N 1.461 121.559 120.570 -0.787 0.000 2.416 270 I HA 0.247 4.417 4.170 -0.000 0.000 0.288 270 I C 1.250 176.789 176.117 -0.964 0.000 1.051 270 I CA -0.130 60.654 61.300 -0.860 0.000 1.375 270 I CB 0.954 38.342 38.000 -1.020 0.000 1.407 270 I HN 0.341 nan 8.210 nan 0.000 0.516 271 G N 3.967 112.403 108.800 -0.606 0.000 2.667 271 G HA2 0.239 4.199 3.960 -0.000 0.000 0.310 271 G HA3 0.239 4.199 3.960 -0.000 0.000 0.310 271 G C 0.811 175.638 174.900 -0.121 0.000 1.259 271 G CA -0.222 44.634 45.100 -0.406 0.000 1.019 271 G HN 0.598 nan 8.290 nan 0.000 0.496 272 H N -0.076 119.139 119.070 0.242 0.000 2.290 272 H HA -0.119 4.436 4.556 -0.001 0.000 0.298 272 H C 2.211 177.668 175.328 0.215 0.000 1.087 272 H CA 2.160 58.398 56.048 0.315 0.000 1.291 272 H CB 0.347 30.280 29.762 0.285 0.000 1.369 272 H HN 0.632 nan 8.280 nan 0.000 0.492 273 K N -0.714 119.867 120.400 0.303 0.000 2.435 273 K HA 0.194 4.514 4.320 -0.000 0.000 0.199 273 K C 0.466 177.192 176.600 0.210 0.000 1.153 273 K CA 0.050 56.479 56.287 0.237 0.000 0.974 273 K CB 0.768 33.385 32.500 0.194 0.000 0.997 273 K HN -0.061 nan 8.250 nan 0.000 0.547 274 I N 0.908 121.570 120.570 0.152 0.000 3.062 274 I HA 0.312 4.482 4.170 -0.000 0.000 0.318 274 I C -0.398 175.703 176.117 -0.026 0.000 1.026 274 I CA -0.617 60.725 61.300 0.070 0.000 1.096 274 I CB 1.997 39.994 38.000 -0.004 0.000 1.348 274 I HN -0.005 nan 8.210 nan 0.000 0.543 275 S N 1.881 117.506 115.700 -0.126 0.000 2.570 275 S HA 0.593 5.063 4.470 -0.000 0.000 0.286 275 S C -1.091 173.260 174.600 -0.415 0.000 1.143 275 S CA -0.526 57.456 58.200 -0.363 0.000 0.921 275 S CB 0.956 63.852 63.200 -0.506 0.000 1.108 275 S HN 0.342 nan 8.310 nan 0.000 0.456 276 I N 2.957 123.174 120.570 -0.588 0.000 2.474 276 I HA 0.558 4.727 4.170 -0.000 0.000 0.294 276 I C -1.344 174.364 176.117 -0.681 0.000 1.005 276 I CA -0.673 60.359 61.300 -0.448 0.000 1.113 276 I CB 1.525 39.338 38.000 -0.311 0.000 1.289 276 I HN 0.492 nan 8.210 nan 0.000 0.436 277 F N 4.038 123.847 119.950 -0.234 0.000 2.460 277 F HA 0.413 4.940 4.527 -0.000 0.000 0.341 277 F C 0.188 175.852 175.800 -0.227 0.000 1.130 277 F CA -0.560 57.312 58.000 -0.212 0.000 0.962 277 F CB 1.453 40.346 39.000 -0.178 0.000 1.171 277 F HN 0.454 nan 8.300 nan 0.000 0.436 278 E N 1.710 121.854 120.200 -0.093 0.000 2.392 278 E HA 0.879 5.228 4.350 -0.000 0.000 0.269 278 E C -1.491 175.012 176.600 -0.161 0.000 0.924 278 E CA -1.559 54.749 56.400 -0.153 0.000 0.784 278 E CB 2.136 31.729 29.700 -0.179 0.000 1.292 278 E HN 0.520 nan 8.360 nan 0.000 0.447 279 A N 0.789 123.468 122.820 -0.236 0.000 2.304 279 A HA 0.424 4.744 4.320 -0.000 0.000 0.301 279 A C 0.767 178.107 177.584 -0.406 0.000 1.132 279 A CA -0.442 51.389 52.037 -0.344 0.000 0.819 279 A CB 0.822 19.499 19.000 -0.539 0.000 1.094 279 A HN 0.778 nan 8.150 nan 0.000 0.492 280 V N -0.273 119.442 119.914 -0.331 0.000 3.647 280 V HA 0.148 4.268 4.120 -0.000 0.000 0.279 280 V C 0.732 176.724 176.094 -0.170 0.000 1.314 280 V CA 0.783 62.955 62.300 -0.213 0.000 1.125 280 V CB -2.341 29.412 31.823 -0.116 0.000 0.907 280 V HN 0.930 nan 8.190 nan 0.000 0.434 281 H N 0.366 119.408 119.070 -0.046 0.000 2.581 281 H HA 0.744 5.299 4.556 -0.001 0.000 0.369 281 H C 0.855 176.158 175.328 -0.042 0.000 1.351 281 H CA -0.093 55.929 56.048 -0.043 0.000 1.434 281 H CB -0.031 29.702 29.762 -0.049 0.000 1.558 281 H HN 0.226 nan 8.280 nan 0.000 0.608 282 G N -0.959 107.958 108.800 0.194 0.000 2.509 282 G HA2 0.249 4.209 3.960 -0.000 0.000 0.269 282 G HA3 0.249 4.209 3.960 -0.000 0.000 0.269 282 G C 0.298 175.280 174.900 0.137 0.000 1.416 282 G CA -0.346 44.816 45.100 0.104 0.000 1.052 282 G HN 0.654 nan 8.290 nan 0.000 0.542 283 S N -0.158 115.578 115.700 0.060 0.000 2.558 283 S HA 0.309 4.779 4.470 -0.000 0.000 0.217 283 S C 1.514 176.126 174.600 0.020 0.000 0.975 283 S CA 0.670 58.897 58.200 0.044 0.000 0.912 283 S CB 0.072 63.285 63.200 0.021 0.000 0.776 283 S HN 1.800 nan 8.310 nan 0.000 0.526 284 A N 2.626 125.450 122.820 0.007 0.000 2.208 284 A HA -0.146 4.174 4.320 -0.000 0.000 0.277 284 A C -0.496 177.075 177.584 -0.020 0.000 1.377 284 A CA 0.727 52.751 52.037 -0.023 0.000 0.758 284 A CB -1.356 17.607 19.000 -0.062 0.000 1.122 284 A HN 0.462 nan 8.150 nan 0.000 0.350 285 P HA -0.179 nan 4.420 nan 0.000 0.220 285 P C 0.853 178.145 177.300 -0.013 0.000 1.148 285 P CA 1.533 64.628 63.100 -0.009 0.000 0.803 285 P CB -0.044 31.653 31.700 -0.005 0.000 0.782 286 D N -0.941 119.449 120.400 -0.017 0.000 2.347 286 D HA -0.030 4.610 4.640 -0.000 0.000 0.213 286 D C 1.509 177.796 176.300 -0.022 0.000 0.985 286 D CA 0.200 54.189 54.000 -0.017 0.000 0.879 286 D CB -0.403 40.388 40.800 -0.016 0.000 0.919 286 D HN 0.184 nan 8.370 nan 0.000 0.526 287 I N 0.728 121.281 120.570 -0.029 0.000 4.082 287 I HA 0.230 4.400 4.170 -0.000 0.000 0.337 287 I C 0.290 176.387 176.117 -0.033 0.000 1.352 287 I CA -0.513 60.766 61.300 -0.036 0.000 1.097 287 I CB 0.296 38.264 38.000 -0.052 0.000 1.048 287 I HN -0.068 nan 8.210 nan 0.000 0.393 288 A N -0.043 122.761 122.820 -0.026 0.000 2.454 288 A HA 0.530 4.850 4.320 -0.000 0.000 0.260 288 A C 1.495 179.069 177.584 -0.017 0.000 1.106 288 A CA 0.562 52.586 52.037 -0.021 0.000 0.780 288 A CB -0.449 18.543 19.000 -0.014 0.000 1.044 288 A HN 0.792 nan 8.150 nan 0.000 0.498 289 G N 1.764 110.554 108.800 -0.017 0.000 2.317 289 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.227 289 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.227 289 G C 0.836 175.728 174.900 -0.014 0.000 1.042 289 G CA 0.663 45.755 45.100 -0.014 0.000 0.623 289 G HN 0.741 nan 8.290 nan 0.000 0.509 290 Q N 0.197 119.987 119.800 -0.017 0.000 2.482 290 Q HA 0.316 4.655 4.340 -0.000 0.000 0.209 290 Q C 0.945 176.936 176.000 -0.016 0.000 0.961 290 Q CA 0.608 56.401 55.803 -0.015 0.000 0.945 290 Q CB 0.190 28.917 28.738 -0.017 0.000 1.012 290 Q HN 0.527 nan 8.270 nan 0.000 0.515 291 D N -0.302 120.087 120.400 -0.020 0.000 2.873 291 D HA -0.164 4.476 4.640 -0.000 0.000 0.228 291 D C -0.114 176.170 176.300 -0.027 0.000 1.122 291 D CA 0.855 54.844 54.000 -0.018 0.000 0.758 291 D CB -0.715 40.082 40.800 -0.006 0.000 1.094 291 D HN 0.347 nan 8.370 nan 0.000 0.434 292 K N -0.864 119.510 120.400 -0.044 0.000 2.373 292 K HA 0.452 4.772 4.320 -0.000 0.000 0.200 292 K C 1.113 177.652 176.600 -0.101 0.000 1.054 292 K CA 0.250 56.500 56.287 -0.062 0.000 1.065 292 K CB 0.785 33.252 32.500 -0.056 0.000 0.886 292 K HN 0.242 nan 8.250 nan 0.000 0.546 293 A N 2.312 125.071 122.820 -0.103 0.000 2.504 293 A HA -0.005 4.314 4.320 -0.000 0.000 0.242 293 A C 0.088 177.554 177.584 -0.197 0.000 1.100 293 A CA 0.276 52.225 52.037 -0.147 0.000 0.786 293 A CB 0.007 18.939 19.000 -0.114 0.000 1.050 293 A HN 0.251 nan 8.150 nan 0.000 0.512 294 N N 0.093 118.641 118.700 -0.254 0.000 2.623 294 N HA 0.316 5.055 4.740 -0.000 0.000 0.256 294 N C -2.043 173.329 175.510 -0.230 0.000 1.045 294 N CA -2.126 50.732 53.050 -0.321 0.000 0.863 294 N CB 1.402 39.667 38.487 -0.370 0.000 1.182 294 N HN 0.194 nan 8.380 nan 0.000 0.523 295 P HA -0.133 nan 4.420 nan 0.000 0.220 295 P C 0.932 178.250 177.300 0.030 0.000 1.144 295 P CA 1.079 64.176 63.100 -0.006 0.000 0.800 295 P CB 0.224 31.975 31.700 0.085 0.000 0.772 296 T N 0.363 114.889 114.554 -0.046 0.000 2.653 296 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 296 T C 2.008 176.744 174.700 0.059 0.000 1.035 296 T CA 2.072 64.194 62.100 0.037 0.000 1.154 296 T CB -0.875 67.966 68.868 -0.045 0.000 0.862 296 T HN 0.171 nan 8.240 nan 0.000 0.441 297 A N 1.462 124.317 122.820 0.057 0.000 1.841 297 A HA -0.076 4.243 4.320 -0.000 0.000 0.216 297 A C 2.281 179.902 177.584 0.061 0.000 1.199 297 A CA 1.750 53.846 52.037 0.098 0.000 0.621 297 A CB -1.071 18.087 19.000 0.263 0.000 0.835 297 A HN 0.399 nan 8.150 nan 0.000 0.445 298 L N -1.020 120.246 121.223 0.072 0.000 2.042 298 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 298 L C 2.208 179.087 176.870 0.015 0.000 1.076 298 L CA 1.680 56.520 54.840 0.000 0.000 0.749 298 L CB -0.765 41.292 42.059 -0.004 0.000 0.893 298 L HN 0.300 nan 8.230 nan 0.000 0.432 299 L N -0.776 120.487 121.223 0.066 0.000 2.042 299 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 299 L C 2.423 179.364 176.870 0.118 0.000 1.076 299 L CA 1.823 56.731 54.840 0.113 0.000 0.749 299 L CB -0.869 41.289 42.059 0.164 0.000 0.893 299 L HN 0.296 nan 8.230 nan 0.000 0.432 300 L N -1.797 119.483 121.223 0.095 0.000 2.141 300 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 300 L C 2.338 179.253 176.870 0.075 0.000 1.094 300 L CA 0.875 55.768 54.840 0.089 0.000 0.763 300 L CB -0.492 41.615 42.059 0.080 0.000 0.908 300 L HN 0.171 nan 8.230 nan 0.000 0.437 301 S N -0.571 115.161 115.700 0.054 0.000 2.402 301 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 301 S C 2.183 176.784 174.600 0.001 0.000 1.021 301 S CA 1.325 59.560 58.200 0.059 0.000 0.974 301 S CB -0.117 63.102 63.200 0.033 0.000 0.800 301 S HN 0.405 nan 8.310 nan 0.000 0.484 302 S N 1.663 117.372 115.700 0.016 0.000 2.356 302 S HA -0.084 4.385 4.470 -0.000 0.000 0.223 302 S C 2.077 176.741 174.600 0.106 0.000 1.032 302 S CA 1.230 59.472 58.200 0.069 0.000 1.005 302 S CB -0.618 62.707 63.200 0.209 0.000 0.867 302 S HN 0.358 nan 8.310 nan 0.000 0.449 303 V N 2.774 122.757 119.914 0.114 0.000 2.233 303 V HA -0.270 3.849 4.120 -0.000 0.000 0.247 303 V C 2.389 178.480 176.094 -0.005 0.000 1.050 303 V CA 2.033 64.374 62.300 0.069 0.000 1.010 303 V CB -0.854 31.017 31.823 0.079 0.000 0.637 303 V HN 0.455 nan 8.190 nan 0.000 0.444 304 M N -1.111 118.492 119.600 0.005 0.000 2.116 304 M HA -0.350 4.129 4.480 -0.000 0.000 0.255 304 M C 2.309 178.441 176.300 -0.280 0.000 1.075 304 M CA 2.562 57.872 55.300 0.016 0.000 1.087 304 M CB -0.530 32.176 32.600 0.176 0.000 1.340 304 M HN 0.417 nan 8.290 nan 0.000 0.402 305 M N 0.263 119.431 119.600 -0.719 0.000 2.077 305 M HA -0.218 4.261 4.480 -0.000 0.000 0.261 305 M C 1.944 177.963 176.300 -0.468 0.000 1.070 305 M CA 1.638 56.199 55.300 -1.231 0.000 1.125 305 M CB -0.078 31.904 32.600 -1.030 0.000 1.339 305 M HN 0.154 nan 8.290 nan 0.000 0.409 306 L N 1.627 122.720 121.223 -0.216 0.000 1.976 306 L HA -0.335 4.005 4.340 -0.000 0.000 0.223 306 L C 2.242 179.046 176.870 -0.109 0.000 1.081 306 L CA 2.026 56.790 54.840 -0.127 0.000 0.784 306 L CB -1.880 40.148 42.059 -0.052 0.000 0.896 306 L HN 0.445 nan 8.230 nan 0.000 0.438 307 N N -1.389 117.278 118.700 -0.055 0.000 2.061 307 N HA -0.279 4.461 4.740 -0.000 0.000 0.193 307 N C 1.940 177.466 175.510 0.026 0.000 1.030 307 N CA 1.650 54.697 53.050 -0.005 0.000 0.856 307 N CB -0.563 37.941 38.487 0.027 0.000 1.023 307 N HN 0.579 nan 8.380 nan 0.000 0.424 308 H N 0.550 119.593 119.070 -0.046 0.000 2.457 308 H HA -0.005 4.551 4.556 -0.000 0.000 0.297 308 H C 1.758 177.076 175.328 -0.016 0.000 1.092 308 H CA 1.069 57.143 56.048 0.045 0.000 1.309 308 H CB 0.156 30.022 29.762 0.174 0.000 1.382 308 H HN 0.236 nan 8.280 nan 0.000 0.535 309 M N -1.223 118.240 119.600 -0.228 0.000 2.476 309 M HA 0.058 4.538 4.480 -0.000 0.000 0.262 309 M C 1.681 177.940 176.300 -0.067 0.000 1.111 309 M CA 1.018 56.137 55.300 -0.302 0.000 1.127 309 M CB 0.884 33.169 32.600 -0.526 0.000 1.376 309 M HN 0.523 nan 8.290 nan 0.000 0.465 310 G N 0.269 109.027 108.800 -0.069 0.000 2.211 310 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.201 310 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.201 310 G C 0.318 175.211 174.900 -0.011 0.000 0.997 310 G CA -0.509 44.579 45.100 -0.018 0.000 0.652 310 G HN 0.340 nan 8.290 nan 0.000 0.500 311 L N 2.909 124.107 121.223 -0.043 0.000 2.912 311 L HA 0.154 4.494 4.340 -0.000 0.000 0.246 311 L C 2.268 179.163 176.870 0.043 0.000 1.371 311 L CA 0.386 55.234 54.840 0.013 0.000 1.196 311 L CB -1.040 40.982 42.059 -0.061 0.000 1.596 311 L HN 0.205 nan 8.230 nan 0.000 0.429 312 T N -0.192 114.375 114.554 0.021 0.000 2.564 312 T HA -0.276 4.074 4.350 -0.000 0.000 0.264 312 T C 1.744 176.446 174.700 0.004 0.000 1.100 312 T CA 2.194 64.298 62.100 0.007 0.000 1.171 312 T CB -0.234 68.633 68.868 -0.002 0.000 0.863 312 T HN 0.550 nan 8.240 nan 0.000 0.430 313 N N 0.844 119.541 118.700 -0.006 0.000 2.091 313 N HA -0.158 4.582 4.740 -0.000 0.000 0.193 313 N C 1.743 177.177 175.510 -0.128 0.000 1.021 313 N CA 1.784 54.787 53.050 -0.078 0.000 0.862 313 N CB -0.682 37.731 38.487 -0.123 0.000 1.018 313 N HN 0.602 nan 8.380 nan 0.000 0.429 314 H N 0.698 119.721 119.070 -0.079 0.000 2.357 314 H HA 0.134 4.690 4.556 -0.000 0.000 0.301 314 H C 2.146 177.402 175.328 -0.119 0.000 1.082 314 H CA 1.536 57.511 56.048 -0.122 0.000 1.342 314 H CB -0.220 29.434 29.762 -0.180 0.000 1.389 314 H HN 0.297 nan 8.280 nan 0.000 0.511 315 A N 1.049 123.887 122.820 0.031 0.000 1.851 315 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 315 A C 1.839 179.426 177.584 0.005 0.000 1.195 315 A CA 2.085 54.126 52.037 0.007 0.000 0.622 315 A CB -0.558 18.445 19.000 0.005 0.000 0.831 315 A HN 0.360 nan 8.150 nan 0.000 0.444 316 D N -0.770 119.627 120.400 -0.005 0.000 2.158 316 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 316 D C 2.006 178.296 176.300 -0.016 0.000 0.995 316 D CA 1.568 55.562 54.000 -0.009 0.000 0.846 316 D CB -0.480 40.309 40.800 -0.019 0.000 0.941 316 D HN 0.735 nan 8.370 nan 0.000 0.456 317 Q N 0.280 120.057 119.800 -0.038 0.000 2.020 317 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 317 Q C 2.211 178.198 176.000 -0.021 0.000 0.982 317 Q CA 1.188 56.962 55.803 -0.048 0.000 0.838 317 Q CB -0.121 28.560 28.738 -0.095 0.000 0.899 317 Q HN 0.308 nan 8.270 nan 0.000 0.423 318 I N 0.335 120.899 120.570 -0.009 0.000 2.676 318 I HA -0.192 3.978 4.170 -0.000 0.000 0.259 318 I C 2.529 178.673 176.117 0.045 0.000 1.194 318 I CA 0.767 62.080 61.300 0.021 0.000 1.473 318 I CB -0.248 37.771 38.000 0.030 0.000 1.096 318 I HN 0.408 nan 8.210 nan 0.000 0.443 319 Q N 1.229 121.052 119.800 0.038 0.000 2.252 319 Q HA -0.116 4.224 4.340 -0.000 0.000 0.195 319 Q C 1.948 177.970 176.000 0.037 0.000 0.974 319 Q CA 0.833 56.666 55.803 0.049 0.000 0.846 319 Q CB 0.012 28.781 28.738 0.052 0.000 0.943 319 Q HN 0.284 nan 8.270 nan 0.000 0.516 320 N N 0.523 119.237 118.700 0.023 0.000 2.036 320 N HA -0.143 4.596 4.740 -0.000 0.000 0.195 320 N C 0.591 176.109 175.510 0.013 0.000 1.037 320 N CA 1.679 54.739 53.050 0.017 0.000 0.855 320 N CB -0.179 38.312 38.487 0.006 0.000 1.033 320 N HN 0.378 nan 8.380 nan 0.000 0.423 321 A N -0.651 122.171 122.820 0.003 0.000 2.710 321 A HA 0.586 4.906 4.320 -0.000 0.000 0.253 321 A C 0.580 178.164 177.584 -0.000 0.000 1.658 321 A CA 0.088 52.123 52.037 -0.003 0.000 0.851 321 A CB -0.386 18.605 19.000 -0.014 0.000 1.658 321 A HN 0.661 nan 8.150 nan 0.000 0.585 322 V N -2.943 116.962 119.914 -0.016 0.000 2.994 322 V HA -0.404 3.716 4.120 -0.000 0.000 0.287 322 V C 1.634 177.716 176.094 -0.020 0.000 2.464 322 V CA 1.801 64.082 62.300 -0.031 0.000 2.170 322 V CB -2.482 29.335 31.823 -0.011 0.000 1.557 322 V HN 2.023 nan 8.190 nan 0.000 0.488 323 L N -2.956 118.247 121.223 -0.034 0.000 2.403 323 L HA -0.383 3.956 4.340 -0.000 0.000 0.237 323 L C 2.241 179.163 176.870 0.085 0.000 1.138 323 L CA 2.955 57.814 54.840 0.033 0.000 0.841 323 L CB -2.039 40.123 42.059 0.171 0.000 0.979 323 L HN 0.910 nan 8.230 nan 0.000 0.435 324 S N -1.482 114.269 115.700 0.084 0.000 2.387 324 S HA -0.236 4.234 4.470 -0.000 0.000 0.230 324 S C 1.934 176.574 174.600 0.066 0.000 1.035 324 S CA 2.131 60.382 58.200 0.084 0.000 1.014 324 S CB -0.382 62.859 63.200 0.069 0.000 0.836 324 S HN 0.706 nan 8.310 nan 0.000 0.466 325 T N 0.701 115.276 114.554 0.035 0.000 3.009 325 T HA 0.117 4.467 4.350 -0.000 0.000 0.258 325 T C 1.663 176.366 174.700 0.006 0.000 1.063 325 T CA 0.853 62.965 62.100 0.021 0.000 1.139 325 T CB -0.206 68.665 68.868 0.006 0.000 0.890 325 T HN 0.511 nan 8.240 nan 0.000 0.471 326 I N 0.923 121.472 120.570 -0.035 0.000 2.830 326 I HA 0.305 4.474 4.170 -0.000 0.000 0.263 326 I C 1.798 177.909 176.117 -0.011 0.000 1.230 326 I CA 0.995 62.240 61.300 -0.091 0.000 1.480 326 I CB -0.350 37.488 38.000 -0.271 0.000 1.095 326 I HN 0.090 nan 8.210 nan 0.000 0.455 327 A N 0.412 123.288 122.820 0.093 0.000 2.281 327 A HA 0.341 4.660 4.320 -0.000 0.000 0.231 327 A C 0.686 178.349 177.584 0.133 0.000 1.317 327 A CA 0.134 52.290 52.037 0.198 0.000 0.959 327 A CB -0.967 18.169 19.000 0.227 0.000 0.900 327 A HN 0.409 nan 8.150 nan 0.000 0.497 328 S N 0.092 115.844 115.700 0.087 0.000 2.733 328 S HA 0.629 5.099 4.470 -0.000 0.000 0.307 328 S C -0.092 174.541 174.600 0.055 0.000 1.127 328 S CA 0.009 58.252 58.200 0.072 0.000 1.097 328 S CB 1.157 64.390 63.200 0.055 0.000 1.003 328 S HN 1.570 nan 8.310 nan 0.000 0.477 329 G N 4.723 113.562 108.800 0.063 0.000 3.306 329 G HA2 0.021 3.980 3.960 -0.000 0.000 0.672 329 G HA3 0.021 3.980 3.960 -0.000 0.000 0.672 329 G C -2.863 172.078 174.900 0.068 0.000 1.212 329 G CA -1.011 44.121 45.100 0.053 0.000 1.150 329 G HN 0.402 nan 8.290 nan 0.000 0.509 330 P HA -0.042 nan 4.420 nan 0.000 0.228 330 P C 1.823 179.162 177.300 0.064 0.000 1.151 330 P CA 1.345 64.487 63.100 0.070 0.000 0.770 330 P CB 0.312 32.047 31.700 0.060 0.000 0.786 331 E N -0.631 119.601 120.200 0.054 0.000 2.106 331 E HA -0.123 4.226 4.350 -0.000 0.000 0.192 331 E C 0.755 177.395 176.600 0.067 0.000 0.984 331 E CA 0.954 57.384 56.400 0.049 0.000 0.806 331 E CB -0.781 28.940 29.700 0.035 0.000 0.750 331 E HN 0.265 nan 8.360 nan 0.000 0.458 332 N N 1.067 119.815 118.700 0.080 0.000 2.295 332 N HA 0.069 4.809 4.740 -0.000 0.000 0.273 332 N C 0.375 176.004 175.510 0.198 0.000 1.318 332 N CA -0.065 53.065 53.050 0.134 0.000 0.935 332 N CB -0.028 38.511 38.487 0.086 0.000 1.061 332 N HN 0.045 nan 8.380 nan 0.000 0.462 333 R N -1.611 119.089 120.500 0.333 0.000 3.672 333 R HA -0.136 4.203 4.340 -0.000 0.000 0.560 333 R C -0.613 175.725 176.300 0.063 0.000 0.241 333 R CA 0.747 56.971 56.100 0.205 0.000 1.736 333 R CB -1.942 28.422 30.300 0.106 0.000 0.986 333 R HN 0.663 nan 8.270 nan 0.000 0.574 334 T N -1.116 113.372 114.554 -0.110 0.000 2.858 334 T HA 0.471 4.821 4.350 -0.000 0.000 0.285 334 T C 1.426 176.068 174.700 -0.096 0.000 1.052 334 T CA -0.282 61.735 62.100 -0.139 0.000 1.009 334 T CB 1.687 70.387 68.868 -0.280 0.000 1.241 334 T HN 0.663 nan 8.240 nan 0.000 0.542 335 G N 1.027 109.777 108.800 -0.084 0.000 2.450 335 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 335 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 335 G C 1.128 175.991 174.900 -0.062 0.000 1.130 335 G CA 1.129 46.196 45.100 -0.055 0.000 0.760 335 G HN 0.898 nan 8.290 nan 0.000 0.557 336 D N 0.376 120.707 120.400 -0.115 0.000 2.350 336 D HA -0.068 4.571 4.640 -0.000 0.000 0.216 336 D C 1.636 177.840 176.300 -0.159 0.000 0.968 336 D CA 0.441 54.362 54.000 -0.132 0.000 0.894 336 D CB -0.185 40.500 40.800 -0.191 0.000 0.909 336 D HN 0.399 nan 8.370 nan 0.000 0.520 337 L N -0.532 120.594 121.223 -0.162 0.000 3.218 337 L HA 0.455 4.794 4.340 -0.000 0.000 0.279 337 L C 1.097 178.039 176.870 0.120 0.000 1.287 337 L CA -0.010 54.745 54.840 -0.142 0.000 1.024 337 L CB 0.505 42.350 42.059 -0.356 0.000 1.409 337 L HN 0.042 nan 8.230 nan 0.000 0.580 338 A N -0.533 122.346 122.820 0.098 0.000 4.109 338 A HA -0.204 4.116 4.320 -0.000 0.000 0.250 338 A C 1.284 178.902 177.584 0.057 0.000 0.772 338 A CA 0.902 52.993 52.037 0.091 0.000 1.320 338 A CB -2.169 16.907 19.000 0.127 0.000 1.076 338 A HN 0.563 nan 8.150 nan 0.000 0.723 339 G N -1.312 107.518 108.800 0.049 0.000 2.794 339 G HA2 0.378 4.338 3.960 -0.000 0.000 0.249 339 G HA3 0.378 4.338 3.960 -0.000 0.000 0.249 339 G C 0.989 175.907 174.900 0.030 0.000 1.236 339 G CA 1.310 46.437 45.100 0.046 0.000 0.880 339 G HN 1.726 nan 8.290 nan 0.000 0.586 340 T N -3.051 111.526 114.554 0.040 0.000 2.975 340 T HA 0.568 4.918 4.350 -0.000 0.000 0.257 340 T C 1.052 175.772 174.700 0.035 0.000 1.003 340 T CA 0.668 62.786 62.100 0.030 0.000 0.932 340 T CB 0.202 69.089 68.868 0.031 0.000 1.087 340 T HN 0.935 nan 8.240 nan 0.000 0.512 341 A N 1.839 124.693 122.820 0.057 0.000 2.366 341 A HA 0.594 4.914 4.320 -0.000 0.000 0.249 341 A C 0.673 178.290 177.584 0.056 0.000 1.084 341 A CA -0.113 51.971 52.037 0.079 0.000 0.794 341 A CB 0.241 19.331 19.000 0.151 0.000 1.034 341 A HN 0.398 nan 8.150 nan 0.000 0.491 342 T N -0.644 113.947 114.554 0.062 0.000 2.881 342 T HA 0.314 4.664 4.350 -0.000 0.000 0.278 342 T C 1.459 176.199 174.700 0.067 0.000 0.982 342 T CA 0.379 62.503 62.100 0.039 0.000 0.989 342 T CB 0.671 69.558 68.868 0.032 0.000 1.058 342 T HN 0.566 nan 8.240 nan 0.000 0.529 343 T N 2.017 116.588 114.554 0.029 0.000 2.720 343 T HA -0.095 4.254 4.350 -0.000 0.000 0.268 343 T C 2.237 177.001 174.700 0.106 0.000 1.037 343 T CA 1.972 64.101 62.100 0.048 0.000 1.144 343 T CB -0.523 68.348 68.868 0.006 0.000 0.864 343 T HN 0.617 nan 8.240 nan 0.000 0.444 344 S N 1.628 117.370 115.700 0.070 0.000 2.351 344 S HA -0.150 4.320 4.470 -0.000 0.000 0.220 344 S C 2.518 177.167 174.600 0.081 0.000 1.035 344 S CA 1.720 59.958 58.200 0.064 0.000 1.031 344 S CB -0.544 62.680 63.200 0.039 0.000 0.928 344 S HN 0.774 nan 8.310 nan 0.000 0.433 345 S N 0.853 116.604 115.700 0.085 0.000 2.423 345 S HA -0.032 4.437 4.470 -0.000 0.000 0.231 345 S C 1.639 176.299 174.600 0.101 0.000 1.014 345 S CA 0.679 58.925 58.200 0.076 0.000 0.965 345 S CB -0.672 62.568 63.200 0.067 0.000 0.785 345 S HN 0.430 nan 8.310 nan 0.000 0.495 346 F N 3.693 123.647 119.950 0.006 0.000 2.146 346 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 346 F C 2.524 178.335 175.800 0.018 0.000 1.096 346 F CA 1.854 59.859 58.000 0.008 0.000 1.275 346 F CB -0.835 38.165 39.000 0.001 0.000 1.008 346 F HN 0.315 nan 8.300 nan 0.000 0.480 347 T N -0.404 114.235 114.554 0.142 0.000 2.777 347 T HA -0.195 4.154 4.350 -0.000 0.000 0.266 347 T C 1.686 176.383 174.700 -0.006 0.000 1.040 347 T CA 1.448 63.590 62.100 0.070 0.000 1.141 347 T CB -0.665 68.269 68.868 0.110 0.000 0.868 347 T HN 0.523 nan 8.240 nan 0.000 0.444 348 E N 2.423 122.623 120.200 -0.000 0.000 2.072 348 E HA 0.059 4.409 4.350 -0.000 0.000 0.190 348 E C 2.574 179.142 176.600 -0.053 0.000 0.982 348 E CA 0.918 57.310 56.400 -0.013 0.000 0.803 348 E CB -0.511 29.191 29.700 0.003 0.000 0.755 348 E HN 0.551 nan 8.360 nan 0.000 0.453 349 A N 1.710 124.480 122.820 -0.083 0.000 2.024 349 A HA -0.100 4.219 4.320 -0.000 0.000 0.220 349 A C 2.477 179.946 177.584 -0.193 0.000 1.164 349 A CA 1.197 53.160 52.037 -0.124 0.000 0.643 349 A CB -0.649 18.272 19.000 -0.132 0.000 0.806 349 A HN 0.170 nan 8.150 nan 0.000 0.451 350 V N 0.165 119.921 119.914 -0.262 0.000 2.255 350 V HA -0.197 3.923 4.120 -0.000 0.000 0.243 350 V C 2.364 178.391 176.094 -0.111 0.000 1.038 350 V CA 1.777 63.925 62.300 -0.254 0.000 1.008 350 V CB -0.486 31.160 31.823 -0.294 0.000 0.645 350 V HN 0.588 nan 8.190 nan 0.000 0.449 351 I N 0.009 120.542 120.570 -0.062 0.000 2.399 351 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 351 I C 2.532 178.634 176.117 -0.025 0.000 1.146 351 I CA 1.293 62.582 61.300 -0.019 0.000 1.412 351 I CB -0.567 37.437 38.000 0.007 0.000 1.076 351 I HN 0.366 nan 8.210 nan 0.000 0.432 352 K N 1.449 121.826 120.400 -0.039 0.000 2.009 352 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 352 K C 1.734 178.315 176.600 -0.032 0.000 1.049 352 K CA 1.294 57.562 56.287 -0.032 0.000 0.929 352 K CB -0.518 31.960 32.500 -0.037 0.000 0.714 352 K HN 0.471 nan 8.250 nan 0.000 0.440 353 R N 1.457 121.931 120.500 -0.043 0.000 2.335 353 R HA 0.125 4.465 4.340 -0.000 0.000 0.223 353 R C 1.034 177.315 176.300 -0.031 0.000 0.940 353 R CA -0.172 55.906 56.100 -0.036 0.000 1.086 353 R CB -0.819 29.456 30.300 -0.042 0.000 1.073 353 R HN 0.052 nan 8.270 nan 0.000 0.504 354 L N 0.000 121.206 121.223 -0.028 0.000 2.949 354 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 354 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 354 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502