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 1zxx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRIGILTSG GDAPGMNAAV RAVTRVAIAN GLEVFGIRYG FAGLVAGDIF DATA SEQUENCE PLESEDVAHL INVSGTFLYS ARYPEFAEEE GQLAGIEQLK KHGIDAVVVI DATA SEQUENCE GGDGSYHGAL QLTRHGFNSI GLPGTIDNDI PYTDATIGYD TACMTAMDAI DATA SEQUENCE DKIRDTASSH HRVFIVNVMG RNCGDIAMRV GVACGADAIV IPERPYDVEE DATA SEQUENCE IANRLKQAQE SGKDHGLVVV AEGVMTADQF MAELKKYGDF DVRANVLGHM DATA SEQUENCE QRGGTPTVSD RVLASKLGSE AVHLLLEGKG GLAVGIENGK VTSHDILDLF DATA SEQUENCE DESHRGDYDL LKLNADLSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 K N 2.098 122.526 120.400 0.046 0.000 2.504 2 K HA 0.382 4.702 4.320 -0.000 0.000 0.203 2 K C -0.287 176.369 176.600 0.094 0.000 1.350 2 K CA 0.223 56.545 56.287 0.060 0.000 0.953 2 K CB 1.159 33.694 32.500 0.058 0.000 1.243 2 K HN 0.551 nan 8.250 nan 0.000 0.534 3 R N 1.378 121.949 120.500 0.118 0.000 2.561 3 R HA 0.477 4.817 4.340 -0.000 0.000 0.297 3 R C -0.951 175.448 176.300 0.165 0.000 0.969 3 R CA -0.605 55.613 56.100 0.197 0.000 0.879 3 R CB 1.959 32.410 30.300 0.252 0.000 1.178 3 R HN 0.094 nan 8.270 nan 0.000 0.445 4 I N -1.518 119.161 120.570 0.180 0.000 2.646 4 I HA 0.797 4.966 4.170 -0.000 0.000 0.299 4 I C -0.128 176.070 176.117 0.136 0.000 1.036 4 I CA -0.849 60.525 61.300 0.122 0.000 1.074 4 I CB 2.404 40.441 38.000 0.060 0.000 1.258 4 I HN 0.567 nan 8.210 nan 0.000 0.430 5 G N 5.292 114.132 108.800 0.068 0.000 2.417 5 G HA2 0.760 4.720 3.960 -0.000 0.000 0.334 5 G HA3 0.760 4.720 3.960 -0.000 0.000 0.334 5 G C -0.988 173.886 174.900 -0.043 0.000 1.150 5 G CA -0.826 44.282 45.100 0.012 0.000 0.923 5 G HN 0.652 nan 8.290 nan 0.000 0.485 6 I N 0.722 121.235 120.570 -0.096 0.000 2.533 6 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 6 I C -0.822 175.186 176.117 -0.181 0.000 1.056 6 I CA -0.862 60.367 61.300 -0.120 0.000 1.057 6 I CB 2.148 40.087 38.000 -0.102 0.000 1.240 6 I HN 0.474 nan 8.210 nan 0.000 0.423 7 L N 2.941 124.039 121.223 -0.209 0.000 2.393 7 L HA 0.891 5.231 4.340 -0.000 0.000 0.260 7 L C -0.368 176.354 176.870 -0.246 0.000 1.002 7 L CA -0.407 54.266 54.840 -0.279 0.000 0.818 7 L CB 1.982 43.786 42.059 -0.424 0.000 1.369 7 L HN 0.591 nan 8.230 nan 0.000 0.412 8 T N -1.167 113.248 114.554 -0.233 0.000 2.797 8 T HA 0.792 5.142 4.350 -0.000 0.000 0.279 8 T C -0.230 174.379 174.700 -0.151 0.000 0.991 8 T CA -0.519 61.486 62.100 -0.159 0.000 0.979 8 T CB 1.404 70.195 68.868 -0.129 0.000 0.943 8 T HN 0.889 nan 8.240 nan 0.000 0.444 9 S N 1.626 117.272 115.700 -0.090 0.000 2.549 9 S HA 0.837 5.307 4.470 -0.000 0.000 0.280 9 S C 0.392 175.018 174.600 0.043 0.000 1.109 9 S CA 0.602 58.784 58.200 -0.030 0.000 0.905 9 S CB 0.829 64.013 63.200 -0.026 0.000 1.081 9 S HN 2.119 nan 8.310 nan 0.000 0.477 10 G N 1.805 110.652 108.800 0.077 0.000 2.681 10 G HA2 0.104 4.064 3.960 -0.000 0.000 0.220 10 G HA3 0.104 4.064 3.960 -0.000 0.000 0.220 10 G C 0.268 175.202 174.900 0.057 0.000 1.353 10 G CA -0.320 44.824 45.100 0.072 0.000 0.872 10 G HN 1.495 nan 8.290 nan 0.000 0.557 11 G N 0.543 109.374 108.800 0.052 0.000 2.365 11 G HA2 0.513 4.473 3.960 -0.000 0.000 0.249 11 G HA3 0.513 4.473 3.960 -0.000 0.000 0.249 11 G C 0.471 175.398 174.900 0.046 0.000 1.288 11 G CA 0.968 46.102 45.100 0.056 0.000 0.887 11 G HN 1.170 nan 8.290 nan 0.000 0.524 12 D N 0.666 121.097 120.400 0.052 0.000 2.363 12 D HA 0.470 5.110 4.640 -0.000 0.000 0.240 12 D C 0.038 176.363 176.300 0.041 0.000 1.236 12 D CA 0.167 54.192 54.000 0.041 0.000 0.927 12 D CB 1.434 42.261 40.800 0.045 0.000 1.150 12 D HN 0.652 nan 8.370 nan 0.000 0.458 13 A N 0.559 123.400 122.820 0.035 0.000 2.547 13 A HA 0.563 4.883 4.320 -0.000 0.000 0.297 13 A C -2.942 174.662 177.584 0.034 0.000 1.056 13 A CA -1.485 50.574 52.037 0.036 0.000 0.688 13 A CB 1.573 20.595 19.000 0.037 0.000 1.282 13 A HN 0.414 nan 8.150 nan 0.000 0.400 14 P HA 0.371 nan 4.420 nan 0.000 0.267 14 P C 1.044 178.361 177.300 0.029 0.000 1.209 14 P CA 1.978 65.094 63.100 0.027 0.000 0.763 14 P CB 0.808 32.520 31.700 0.020 0.000 0.816 15 G N 2.690 111.506 108.800 0.027 0.000 2.218 15 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 15 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 15 G C 1.086 176.005 174.900 0.032 0.000 0.994 15 G CA 0.212 45.328 45.100 0.028 0.000 0.637 15 G HN 0.418 nan 8.290 nan 0.000 0.505 16 M N 0.385 120.005 119.600 0.034 0.000 2.106 16 M HA -0.098 4.382 4.480 -0.000 0.000 0.259 16 M C 2.406 178.737 176.300 0.052 0.000 1.068 16 M CA 2.034 57.353 55.300 0.032 0.000 1.100 16 M CB -0.423 32.188 32.600 0.018 0.000 1.351 16 M HN 0.299 nan 8.290 nan 0.000 0.404 17 N N 0.615 119.358 118.700 0.071 0.000 2.142 17 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 17 N C 1.696 177.241 175.510 0.059 0.000 1.023 17 N CA 1.655 54.772 53.050 0.112 0.000 0.852 17 N CB -0.419 38.126 38.487 0.097 0.000 0.998 17 N HN 0.338 nan 8.380 nan 0.000 0.424 18 A N 0.830 123.667 122.820 0.029 0.000 1.972 18 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 18 A C 2.327 179.918 177.584 0.012 0.000 1.169 18 A CA 1.849 53.892 52.037 0.010 0.000 0.635 18 A CB -0.643 18.361 19.000 0.006 0.000 0.810 18 A HN 0.324 nan 8.150 nan 0.000 0.446 19 A N -0.557 122.277 122.820 0.023 0.000 1.898 19 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 19 A C 2.203 179.797 177.584 0.016 0.000 1.181 19 A CA 1.616 53.663 52.037 0.017 0.000 0.620 19 A CB -0.888 18.125 19.000 0.022 0.000 0.819 19 A HN 0.378 nan 8.150 nan 0.000 0.442 20 V N 0.368 120.308 119.914 0.043 0.000 2.332 20 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 20 V C 2.644 178.763 176.094 0.041 0.000 1.055 20 V CA 2.338 64.676 62.300 0.064 0.000 1.038 20 V CB -0.896 31.041 31.823 0.190 0.000 0.651 20 V HN 0.682 nan 8.190 nan 0.000 0.450 21 R N 0.396 120.912 120.500 0.027 0.000 2.080 21 R HA -0.213 4.127 4.340 -0.000 0.000 0.236 21 R C 2.299 178.582 176.300 -0.029 0.000 1.137 21 R CA 1.971 58.059 56.100 -0.019 0.000 0.943 21 R CB -0.504 29.773 30.300 -0.038 0.000 0.846 21 R HN 0.478 nan 8.270 nan 0.000 0.431 22 A N 0.255 123.061 122.820 -0.024 0.000 1.902 22 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 22 A C 2.313 179.866 177.584 -0.051 0.000 1.181 22 A CA 1.588 53.604 52.037 -0.035 0.000 0.623 22 A CB -0.559 18.426 19.000 -0.026 0.000 0.818 22 A HN 0.244 nan 8.150 nan 0.000 0.443 23 V N -0.190 119.698 119.914 -0.044 0.000 2.261 23 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 23 V C 2.762 178.819 176.094 -0.061 0.000 1.047 23 V CA 2.559 64.824 62.300 -0.057 0.000 1.015 23 V CB -1.412 30.385 31.823 -0.042 0.000 0.642 23 V HN 0.607 nan 8.190 nan 0.000 0.446 24 T N -0.092 114.432 114.554 -0.049 0.000 2.652 24 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 24 T C 2.062 176.724 174.700 -0.064 0.000 1.039 24 T CA 1.600 63.665 62.100 -0.059 0.000 1.153 24 T CB -0.268 68.570 68.868 -0.050 0.000 0.863 24 T HN 0.385 nan 8.240 nan 0.000 0.428 25 R N 0.358 120.822 120.500 -0.059 0.000 2.090 25 R HA 0.027 4.367 4.340 -0.000 0.000 0.228 25 R C 2.533 178.798 176.300 -0.059 0.000 1.110 25 R CA 0.845 56.911 56.100 -0.057 0.000 0.973 25 R CB -0.801 29.468 30.300 -0.053 0.000 0.869 25 R HN 0.293 nan 8.270 nan 0.000 0.440 26 V N 1.201 121.070 119.914 -0.076 0.000 2.427 26 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 26 V C 2.509 178.543 176.094 -0.100 0.000 1.051 26 V CA 1.774 64.012 62.300 -0.103 0.000 1.048 26 V CB -0.617 31.098 31.823 -0.181 0.000 0.666 26 V HN 0.329 nan 8.190 nan 0.000 0.456 27 A N 0.034 122.801 122.820 -0.089 0.000 1.902 27 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 27 A C 2.163 179.722 177.584 -0.043 0.000 1.181 27 A CA 1.799 53.798 52.037 -0.064 0.000 0.623 27 A CB -0.507 18.461 19.000 -0.054 0.000 0.818 27 A HN 0.494 nan 8.150 nan 0.000 0.443 28 I N -0.218 120.323 120.570 -0.049 0.000 2.394 28 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 28 I C 2.770 178.871 176.117 -0.028 0.000 1.136 28 I CA 0.892 62.167 61.300 -0.042 0.000 1.425 28 I CB -0.203 37.765 38.000 -0.053 0.000 1.079 28 I HN 0.347 nan 8.210 nan 0.000 0.425 29 A N 0.398 123.202 122.820 -0.027 0.000 2.121 29 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 29 A C 1.465 179.051 177.584 0.003 0.000 1.154 29 A CA 1.494 53.525 52.037 -0.011 0.000 0.679 29 A CB -0.671 18.324 19.000 -0.008 0.000 0.795 29 A HN 0.486 nan 8.150 nan 0.000 0.458 30 N N -1.452 117.248 118.700 0.001 0.000 2.275 30 N HA 0.376 5.116 4.740 -0.000 0.000 0.236 30 N C 0.727 176.243 175.510 0.010 0.000 1.154 30 N CA 0.667 53.726 53.050 0.016 0.000 0.866 30 N CB 0.804 39.309 38.487 0.029 0.000 1.093 30 N HN 0.435 nan 8.380 nan 0.000 0.515 31 G N 0.359 109.160 108.800 0.002 0.000 2.148 31 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 31 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 31 G C -0.113 174.791 174.900 0.007 0.000 0.981 31 G CA -0.028 45.075 45.100 0.004 0.000 0.670 31 G HN 0.227 nan 8.290 nan 0.000 0.528 32 L N 0.079 121.304 121.223 0.003 0.000 2.379 32 L HA 0.591 4.931 4.340 -0.000 0.000 0.269 32 L C 0.682 177.551 176.870 -0.001 0.000 1.084 32 L CA -0.831 54.017 54.840 0.012 0.000 0.802 32 L CB 1.038 43.105 42.059 0.013 0.000 1.175 32 L HN 0.148 nan 8.230 nan 0.000 0.448 33 E N 0.832 121.048 120.200 0.026 0.000 2.266 33 E HA 0.473 4.823 4.350 -0.000 0.000 0.277 33 E C -1.185 175.395 176.600 -0.033 0.000 1.018 33 E CA -0.587 55.799 56.400 -0.023 0.000 0.840 33 E CB 2.214 31.940 29.700 0.043 0.000 1.082 33 E HN 0.203 nan 8.360 nan 0.000 0.395 34 V N 3.337 123.106 119.914 -0.241 0.000 2.680 34 V HA 0.462 4.581 4.120 -0.000 0.000 0.309 34 V C -0.947 174.834 176.094 -0.522 0.000 1.052 34 V CA -0.755 61.421 62.300 -0.208 0.000 0.908 34 V CB 0.952 32.675 31.823 -0.168 0.000 1.001 34 V HN 0.512 nan 8.190 nan 0.000 0.431 35 F N 1.333 121.170 119.950 -0.188 0.000 2.547 35 F HA 0.726 5.253 4.527 -0.000 0.000 0.316 35 F C 0.755 176.294 175.800 -0.436 0.000 1.121 35 F CA -0.561 57.250 58.000 -0.315 0.000 0.911 35 F CB 2.089 40.952 39.000 -0.229 0.000 1.179 35 F HN 0.604 nan 8.300 nan 0.000 0.443 36 G N 2.901 111.289 108.800 -0.686 0.000 2.395 36 G HA2 0.614 4.574 3.960 -0.000 0.000 0.283 36 G HA3 0.614 4.574 3.960 -0.000 0.000 0.283 36 G C -0.941 173.740 174.900 -0.365 0.000 1.178 36 G CA -0.419 44.261 45.100 -0.700 0.000 0.837 36 G HN 0.579 nan 8.290 nan 0.000 0.518 37 I N 1.765 122.225 120.570 -0.183 0.000 2.410 37 I HA 0.330 4.500 4.170 -0.000 0.000 0.286 37 I C 0.473 176.540 176.117 -0.083 0.000 1.009 37 I CA -0.608 60.632 61.300 -0.101 0.000 1.111 37 I CB 1.799 39.694 38.000 -0.174 0.000 1.262 37 I HN 0.370 nan 8.210 nan 0.000 0.443 38 R N 4.291 124.809 120.500 0.029 0.000 2.560 38 R HA 0.361 4.701 4.340 -0.000 0.000 0.270 38 R C -0.595 175.721 176.300 0.027 0.000 1.074 38 R CA -0.678 55.390 56.100 -0.053 0.000 1.140 38 R CB 0.333 30.634 30.300 0.002 0.000 1.073 38 R HN 0.506 nan 8.270 nan 0.000 0.527 39 Y N -0.174 120.136 120.300 0.016 0.000 3.305 39 Y HA -0.307 4.243 4.550 -0.000 0.000 0.212 39 Y C 1.190 177.045 175.900 -0.074 0.000 1.248 39 Y CA 0.909 59.011 58.100 0.004 0.000 1.359 39 Y CB -2.384 36.081 38.460 0.008 0.000 1.407 39 Y HN 1.171 nan 8.280 nan 0.000 0.572 40 G N -0.377 108.372 108.800 -0.084 0.000 2.614 40 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.303 40 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.303 40 G C 0.591 175.265 174.900 -0.376 0.000 1.270 40 G CA 0.595 45.532 45.100 -0.270 0.000 0.988 40 G HN 0.379 nan 8.290 nan 0.000 0.551 41 F N 1.894 121.704 119.950 -0.233 0.000 2.502 41 F HA 0.259 4.786 4.527 -0.000 0.000 0.298 41 F C 2.971 178.448 175.800 -0.538 0.000 1.111 41 F CA 1.669 59.358 58.000 -0.518 0.000 1.445 41 F CB -0.640 37.935 39.000 -0.707 0.000 1.081 41 F HN 0.571 nan 8.300 nan 0.000 0.558 42 A N 0.345 123.080 122.820 -0.141 0.000 1.877 42 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 42 A C 2.589 180.068 177.584 -0.176 0.000 1.186 42 A CA 1.812 53.735 52.037 -0.190 0.000 0.620 42 A CB -1.482 17.639 19.000 0.202 0.000 0.822 42 A HN 0.374 nan 8.150 nan 0.000 0.443 43 G N -0.684 108.100 108.800 -0.028 0.000 2.484 43 G HA2 0.014 3.974 3.960 -0.000 0.000 0.218 43 G HA3 0.014 3.974 3.960 -0.000 0.000 0.218 43 G C 1.407 176.274 174.900 -0.053 0.000 1.130 43 G CA 0.962 46.079 45.100 0.028 0.000 0.784 43 G HN 0.436 nan 8.290 nan 0.000 0.543 44 L N 1.094 122.232 121.223 -0.142 0.000 2.012 44 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 44 L C 2.828 179.641 176.870 -0.097 0.000 1.073 44 L CA 1.611 56.364 54.840 -0.145 0.000 0.748 44 L CB -0.717 41.211 42.059 -0.219 0.000 0.891 44 L HN 0.077 nan 8.230 nan 0.000 0.431 45 V N 0.074 119.888 119.914 -0.168 0.000 2.427 45 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 45 V C 2.734 178.802 176.094 -0.043 0.000 1.051 45 V CA 1.488 63.721 62.300 -0.111 0.000 1.048 45 V CB -1.287 30.358 31.823 -0.297 0.000 0.666 45 V HN 0.608 nan 8.190 nan 0.000 0.456 46 A N -0.532 122.256 122.820 -0.052 0.000 2.119 46 A HA 0.290 4.610 4.320 -0.000 0.000 0.217 46 A C 2.013 179.614 177.584 0.028 0.000 1.153 46 A CA 1.228 53.265 52.037 0.000 0.000 0.692 46 A CB -0.552 18.442 19.000 -0.010 0.000 0.799 46 A HN 1.300 nan 8.150 nan 0.000 0.458 47 G N -0.515 108.301 108.800 0.026 0.000 2.137 47 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.237 47 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.237 47 G C -0.088 174.857 174.900 0.074 0.000 1.002 47 G CA 0.319 45.460 45.100 0.068 0.000 0.702 47 G HN 0.467 nan 8.290 nan 0.000 0.515 48 D N 0.733 121.172 120.400 0.064 0.000 2.551 48 D HA 0.409 5.049 4.640 -0.000 0.000 0.223 48 D C 0.550 176.920 176.300 0.117 0.000 1.144 48 D CA 0.146 54.216 54.000 0.116 0.000 1.025 48 D CB -0.450 40.461 40.800 0.184 0.000 1.085 48 D HN 0.459 nan 8.370 nan 0.000 0.506 49 I N 3.438 124.035 120.570 0.045 0.000 2.498 49 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 49 I C -0.456 175.724 176.117 0.106 0.000 1.032 49 I CA -1.137 60.111 61.300 -0.087 0.000 1.073 49 I CB 1.497 39.139 38.000 -0.597 0.000 1.251 49 I HN 0.041 nan 8.210 nan 0.000 0.426 50 F N 5.002 124.975 119.950 0.037 0.000 2.645 50 F HA 0.773 5.300 4.527 -0.000 0.000 0.310 50 F C -3.116 172.795 175.800 0.185 0.000 1.102 50 F CA -2.850 55.240 58.000 0.150 0.000 0.952 50 F CB 1.156 40.204 39.000 0.080 0.000 1.326 50 F HN 0.061 nan 8.300 nan 0.000 0.456 51 P HA 0.272 nan 4.420 nan 0.000 0.276 51 P C -0.936 176.148 177.300 -0.360 0.000 1.235 51 P CA -0.022 62.794 63.100 -0.474 0.000 0.772 51 P CB 1.154 32.688 31.700 -0.277 0.000 0.871 52 L N 3.844 124.768 121.223 -0.497 0.000 2.277 52 L HA 0.242 4.582 4.340 -0.000 0.000 0.284 52 L C 0.813 177.565 176.870 -0.198 0.000 1.028 52 L CA -0.551 54.127 54.840 -0.270 0.000 0.835 52 L CB 0.612 42.510 42.059 -0.268 0.000 1.215 52 L HN 0.286 nan 8.230 nan 0.000 0.425 53 E N 1.235 121.371 120.200 -0.107 0.000 2.345 53 E HA 0.047 4.397 4.350 -0.000 0.000 0.259 53 E C 0.803 177.358 176.600 -0.074 0.000 1.117 53 E CA -0.127 56.219 56.400 -0.090 0.000 0.913 53 E CB 1.444 31.112 29.700 -0.054 0.000 1.057 53 E HN 0.461 nan 8.360 nan 0.000 0.432 54 S N 1.123 116.781 115.700 -0.069 0.000 2.383 54 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 54 S C 1.490 176.053 174.600 -0.063 0.000 1.030 54 S CA 2.027 60.188 58.200 -0.064 0.000 1.002 54 S CB -0.115 63.051 63.200 -0.057 0.000 0.829 54 S HN 0.539 nan 8.310 nan 0.000 0.467 55 E N 0.077 120.247 120.200 -0.051 0.000 2.268 55 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 55 E C 1.078 177.646 176.600 -0.053 0.000 0.995 55 E CA 1.236 57.608 56.400 -0.046 0.000 0.836 55 E CB -0.341 29.341 29.700 -0.029 0.000 0.763 55 E HN 0.448 nan 8.360 nan 0.000 0.491 56 D N 1.255 121.625 120.400 -0.050 0.000 2.348 56 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 56 D C 1.724 177.935 176.300 -0.149 0.000 0.970 56 D CA 1.156 55.122 54.000 -0.056 0.000 0.889 56 D CB 0.637 41.449 40.800 0.020 0.000 0.912 56 D HN 0.330 nan 8.370 nan 0.000 0.524 57 V N -2.333 117.497 119.914 -0.140 0.000 3.444 57 V HA 0.526 4.646 4.120 -0.000 0.000 0.308 57 V C 0.795 176.789 176.094 -0.166 0.000 1.371 57 V CA -0.603 61.582 62.300 -0.190 0.000 1.141 57 V CB -0.436 31.315 31.823 -0.120 0.000 1.037 57 V HN -0.032 nan 8.190 nan 0.000 0.433 58 A N 0.163 122.899 122.820 -0.139 0.000 2.425 58 A HA 0.424 4.743 4.320 -0.000 0.000 0.242 58 A C 0.923 178.446 177.584 -0.101 0.000 1.077 58 A CA 0.304 52.252 52.037 -0.149 0.000 0.781 58 A CB -0.467 18.469 19.000 -0.107 0.000 1.020 58 A HN 0.803 nan 8.150 nan 0.000 0.494 59 H N -0.390 118.619 119.070 -0.101 0.000 2.713 59 H HA -0.135 4.421 4.556 -0.000 0.000 0.311 59 H C 0.337 175.592 175.328 -0.121 0.000 1.175 59 H CA 1.295 57.286 56.048 -0.096 0.000 1.143 59 H CB -1.382 28.328 29.762 -0.087 0.000 1.434 59 H HN 0.610 nan 8.280 nan 0.000 0.418 60 L N -0.768 120.416 121.223 -0.065 0.000 2.766 60 L HA 0.151 4.491 4.340 -0.000 0.000 0.241 60 L C 2.497 179.339 176.870 -0.048 0.000 1.080 60 L CA 0.240 55.026 54.840 -0.091 0.000 0.909 60 L CB 0.203 42.149 42.059 -0.187 0.000 1.277 60 L HN 0.191 nan 8.230 nan 0.000 0.510 61 I N 1.693 122.233 120.570 -0.050 0.000 2.335 61 I HA -0.331 3.839 4.170 -0.000 0.000 0.251 61 I C 1.623 177.732 176.117 -0.014 0.000 1.129 61 I CA 2.189 63.469 61.300 -0.032 0.000 1.402 61 I CB 0.147 38.122 38.000 -0.042 0.000 1.069 61 I HN 0.514 nan 8.210 nan 0.000 0.424 62 N N -0.974 117.721 118.700 -0.008 0.000 2.280 62 N HA 0.084 4.824 4.740 -0.000 0.000 0.192 62 N C -0.244 175.269 175.510 0.005 0.000 1.109 62 N CA -0.293 52.757 53.050 0.001 0.000 0.855 62 N CB 0.409 38.900 38.487 0.007 0.000 0.974 62 N HN 0.026 nan 8.380 nan 0.000 0.482 63 V N 0.867 120.783 119.914 0.004 0.000 2.407 63 V HA 0.219 4.339 4.120 -0.000 0.000 0.278 63 V C 0.647 176.751 176.094 0.017 0.000 1.037 63 V CA -0.785 61.519 62.300 0.007 0.000 0.900 63 V CB 1.179 33.000 31.823 -0.002 0.000 0.983 63 V HN 0.247 nan 8.190 nan 0.000 0.459 64 S N 3.212 118.923 115.700 0.018 0.000 2.617 64 S HA 0.594 5.064 4.470 -0.000 0.000 0.255 64 S C 0.739 175.358 174.600 0.031 0.000 1.318 64 S CA 0.722 58.937 58.200 0.024 0.000 0.978 64 S CB 0.545 63.759 63.200 0.023 0.000 0.961 64 S HN 1.908 nan 8.310 nan 0.000 0.582 65 G N 0.338 109.158 108.800 0.033 0.000 2.697 65 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.240 65 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.240 65 G C -0.099 174.815 174.900 0.023 0.000 1.346 65 G CA 0.016 45.136 45.100 0.032 0.000 0.887 65 G HN 1.267 nan 8.290 nan 0.000 0.569 66 T N -0.545 114.001 114.554 -0.013 0.000 2.840 66 T HA 0.571 4.921 4.350 -0.000 0.000 0.287 66 T C 1.115 175.700 174.700 -0.192 0.000 0.991 66 T CA 0.480 62.541 62.100 -0.064 0.000 0.964 66 T CB 0.745 69.545 68.868 -0.112 0.000 0.954 66 T HN 1.655 nan 8.240 nan 0.000 0.438 67 F N 4.683 124.484 119.950 -0.248 0.000 2.502 67 F HA 0.293 4.820 4.527 -0.000 0.000 0.298 67 F C 1.158 176.629 175.800 -0.548 0.000 1.111 67 F CA 0.480 58.253 58.000 -0.378 0.000 1.445 67 F CB -0.532 38.341 39.000 -0.212 0.000 1.081 67 F HN 0.475 nan 8.300 nan 0.000 0.558 68 L N -0.857 119.664 121.223 -1.170 0.000 2.492 68 L HA 0.063 4.403 4.340 -0.000 0.000 0.223 68 L C -0.386 176.088 176.870 -0.660 0.000 1.132 68 L CA -0.050 54.237 54.840 -0.921 0.000 0.850 68 L CB -0.730 40.888 42.059 -0.735 0.000 0.966 68 L HN 0.105 nan 8.230 nan 0.000 0.454 69 Y N -1.519 118.515 120.300 -0.443 0.000 2.510 69 Y HA -0.255 4.295 4.550 -0.000 0.000 0.021 69 Y C 0.229 175.961 175.900 -0.280 0.000 1.705 69 Y CA 0.127 57.987 58.100 -0.401 0.000 1.417 69 Y CB -0.999 36.994 38.460 -0.779 0.000 2.062 69 Y HN 0.041 nan 8.280 nan 0.000 0.254 70 S N 0.770 116.510 115.700 0.067 0.000 2.568 70 S HA 0.970 5.440 4.470 -0.000 0.000 0.293 70 S C -0.962 173.728 174.600 0.149 0.000 1.089 70 S CA 0.176 58.412 58.200 0.060 0.000 0.945 70 S CB 1.732 64.956 63.200 0.039 0.000 1.077 70 S HN 1.617 nan 8.310 nan 0.000 0.485 71 A N 3.715 126.627 122.820 0.153 0.000 2.555 71 A HA 0.627 4.947 4.320 -0.000 0.000 0.297 71 A C -1.039 176.654 177.584 0.181 0.000 1.060 71 A CA -0.812 51.334 52.037 0.181 0.000 0.710 71 A CB 1.159 20.306 19.000 0.244 0.000 1.282 71 A HN 0.747 nan 8.150 nan 0.000 0.399 72 R N 0.411 121.009 120.500 0.162 0.000 2.490 72 R HA 0.363 4.703 4.340 -0.000 0.000 0.280 72 R C -1.577 174.869 176.300 0.244 0.000 1.077 72 R CA 0.044 56.251 56.100 0.177 0.000 1.065 72 R CB 0.805 31.169 30.300 0.107 0.000 1.003 72 R HN 0.692 nan 8.270 nan 0.000 0.470 73 Y N 3.354 123.722 120.300 0.114 0.000 2.359 73 Y HA 0.234 4.784 4.550 -0.000 0.000 0.336 73 Y C -1.936 174.028 175.900 0.107 0.000 1.098 73 Y CA -1.807 56.363 58.100 0.118 0.000 1.272 73 Y CB 1.464 40.024 38.460 0.167 0.000 1.112 73 Y HN 0.474 nan 8.280 nan 0.000 0.481 74 P HA -0.111 nan 4.420 nan 0.000 0.217 74 P C 1.022 178.283 177.300 -0.065 0.000 1.150 74 P CA 1.296 64.349 63.100 -0.078 0.000 0.832 74 P CB 0.558 32.183 31.700 -0.125 0.000 0.787 75 E N -1.500 118.570 120.200 -0.216 0.000 2.409 75 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 75 E C 1.606 178.326 176.600 0.201 0.000 1.024 75 E CA 0.459 56.824 56.400 -0.058 0.000 0.861 75 E CB -0.744 28.868 29.700 -0.146 0.000 0.788 75 E HN 0.355 nan 8.360 nan 0.000 0.521 76 F N 1.389 121.530 119.950 0.320 0.000 2.325 76 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 76 F C 2.149 177.919 175.800 -0.051 0.000 1.090 76 F CA 0.867 58.961 58.000 0.156 0.000 1.392 76 F CB 0.027 39.078 39.000 0.086 0.000 1.053 76 F HN -0.002 nan 8.300 nan 0.000 0.521 77 A N -0.419 122.412 122.820 0.018 0.000 1.933 77 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 77 A C 1.156 178.654 177.584 -0.145 0.000 1.175 77 A CA 0.977 52.958 52.037 -0.093 0.000 0.628 77 A CB -0.610 18.340 19.000 -0.083 0.000 0.814 77 A HN 0.329 nan 8.150 nan 0.000 0.444 78 E N -0.342 119.792 120.200 -0.111 0.000 2.374 78 E HA 0.201 4.551 4.350 -0.000 0.000 0.260 78 E C 0.983 177.496 176.600 -0.145 0.000 1.101 78 E CA -0.259 56.080 56.400 -0.102 0.000 0.907 78 E CB 0.367 30.030 29.700 -0.062 0.000 1.014 78 E HN 0.271 nan 8.360 nan 0.000 0.427 79 E N 1.338 121.480 120.200 -0.096 0.000 2.265 79 E HA -0.204 4.145 4.350 -0.000 0.000 0.196 79 E C 1.348 177.905 176.600 -0.072 0.000 0.996 79 E CA 0.523 56.874 56.400 -0.081 0.000 0.832 79 E CB 0.274 29.963 29.700 -0.017 0.000 0.756 79 E HN 0.533 nan 8.360 nan 0.000 0.491 80 E N 0.312 120.484 120.200 -0.046 0.000 2.023 80 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 80 E C 2.045 178.643 176.600 -0.003 0.000 1.003 80 E CA 1.525 57.919 56.400 -0.010 0.000 0.809 80 E CB -0.294 29.412 29.700 0.010 0.000 0.755 80 E HN 0.255 nan 8.360 nan 0.000 0.449 81 G N 0.509 109.313 108.800 0.006 0.000 2.402 81 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 81 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 81 G C 1.603 176.390 174.900 -0.188 0.000 1.162 81 G CA 0.722 45.871 45.100 0.082 0.000 0.777 81 G HN 0.313 nan 8.290 nan 0.000 0.539 82 Q N -0.178 119.292 119.800 -0.550 0.000 2.029 82 Q HA -0.107 4.233 4.340 -0.000 0.000 0.209 82 Q C 2.673 178.491 176.000 -0.303 0.000 0.999 82 Q CA 1.461 56.810 55.803 -0.758 0.000 0.857 82 Q CB -0.375 27.957 28.738 -0.678 0.000 0.926 82 Q HN 0.436 nan 8.270 nan 0.000 0.415 83 L N -0.029 121.112 121.223 -0.137 0.000 2.042 83 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 83 L C 2.517 179.385 176.870 -0.003 0.000 1.076 83 L CA 1.005 55.835 54.840 -0.017 0.000 0.749 83 L CB -0.620 41.452 42.059 0.022 0.000 0.893 83 L HN 0.256 nan 8.230 nan 0.000 0.432 84 A N 0.243 123.066 122.820 0.005 0.000 1.898 84 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 84 A C 2.418 180.027 177.584 0.040 0.000 1.181 84 A CA 1.672 53.730 52.037 0.035 0.000 0.620 84 A CB -1.235 17.802 19.000 0.062 0.000 0.819 84 A HN 0.433 nan 8.150 nan 0.000 0.442 85 G N -0.019 108.832 108.800 0.085 0.000 2.418 85 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 85 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 85 G C 1.519 176.404 174.900 -0.026 0.000 1.158 85 G CA 1.146 46.320 45.100 0.124 0.000 0.771 85 G HN 0.448 nan 8.290 nan 0.000 0.545 86 I N 0.491 121.007 120.570 -0.090 0.000 2.226 86 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 86 I C 2.752 178.797 176.117 -0.121 0.000 1.100 86 I CA 1.046 62.197 61.300 -0.249 0.000 1.374 86 I CB -0.050 37.884 38.000 -0.109 0.000 1.057 86 I HN 0.063 nan 8.210 nan 0.000 0.413 87 E N 0.394 120.585 120.200 -0.016 0.000 2.118 87 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 87 E C 2.201 178.810 176.600 0.015 0.000 0.992 87 E CA 1.089 57.502 56.400 0.021 0.000 0.804 87 E CB -0.262 29.456 29.700 0.029 0.000 0.741 87 E HN 0.499 nan 8.360 nan 0.000 0.458 88 Q N -0.025 119.782 119.800 0.011 0.000 2.079 88 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 88 Q C 2.314 178.357 176.000 0.072 0.000 0.974 88 Q CA 0.545 56.383 55.803 0.059 0.000 0.840 88 Q CB -0.394 28.374 28.738 0.050 0.000 0.898 88 Q HN 0.202 nan 8.270 nan 0.000 0.430 89 L N 1.208 122.394 121.223 -0.061 0.000 1.989 89 L HA -0.204 4.135 4.340 -0.000 0.000 0.211 89 L C 2.195 179.082 176.870 0.029 0.000 1.071 89 L CA 1.868 56.643 54.840 -0.109 0.000 0.749 89 L CB -0.754 41.034 42.059 -0.452 0.000 0.890 89 L HN 0.132 nan 8.230 nan 0.000 0.431 90 K N -0.781 119.663 120.400 0.074 0.000 2.103 90 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 90 K C 2.120 178.743 176.600 0.039 0.000 1.048 90 K CA 1.426 57.798 56.287 0.141 0.000 0.930 90 K CB -0.185 32.415 32.500 0.166 0.000 0.716 90 K HN 0.177 nan 8.250 nan 0.000 0.444 91 K N 0.267 120.663 120.400 -0.006 0.000 2.103 91 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 91 K C 1.264 177.705 176.600 -0.264 0.000 1.048 91 K CA 1.365 57.576 56.287 -0.126 0.000 0.930 91 K CB 0.056 32.460 32.500 -0.159 0.000 0.716 91 K HN 0.364 nan 8.250 nan 0.000 0.444 92 H N -1.590 117.399 119.070 -0.135 0.000 2.529 92 H HA 0.123 4.679 4.556 0.000 0.000 0.277 92 H C 0.854 175.980 175.328 -0.335 0.000 1.004 92 H CA 0.629 56.507 56.048 -0.284 0.000 1.167 92 H CB 1.001 30.489 29.762 -0.457 0.000 1.445 92 H HN 0.524 nan 8.280 nan 0.000 0.554 93 G N 1.860 110.618 108.800 -0.070 0.000 2.153 93 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 93 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 93 G C 0.266 175.161 174.900 -0.007 0.000 0.994 93 G CA 0.104 45.190 45.100 -0.024 0.000 0.698 93 G HN 0.347 nan 8.290 nan 0.000 0.521 94 I N 0.928 121.485 120.570 -0.022 0.000 2.496 94 I HA 0.189 4.359 4.170 -0.000 0.000 0.285 94 I C 0.905 177.157 176.117 0.226 0.000 1.080 94 I CA -0.229 61.095 61.300 0.040 0.000 1.404 94 I CB 0.762 38.739 38.000 -0.040 0.000 1.403 94 I HN 0.011 nan 8.210 nan 0.000 0.539 95 D N 5.064 125.571 120.400 0.177 0.000 2.380 95 D HA 0.251 4.891 4.640 -0.000 0.000 0.212 95 D C 0.375 176.794 176.300 0.198 0.000 1.021 95 D CA 0.474 54.562 54.000 0.146 0.000 0.884 95 D CB 0.778 41.609 40.800 0.052 0.000 1.001 95 D HN 0.572 nan 8.370 nan 0.000 0.506 96 A N 0.178 123.112 122.820 0.190 0.000 2.606 96 A HA 0.609 4.929 4.320 -0.000 0.000 0.293 96 A C -1.452 176.206 177.584 0.124 0.000 1.082 96 A CA -0.532 51.601 52.037 0.160 0.000 0.685 96 A CB 1.869 20.924 19.000 0.091 0.000 1.284 96 A HN -0.108 nan 8.150 nan 0.000 0.408 97 V N 0.683 120.659 119.914 0.103 0.000 2.686 97 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 97 V C -0.622 175.490 176.094 0.031 0.000 1.065 97 V CA -0.623 61.710 62.300 0.054 0.000 0.894 97 V CB 1.812 33.669 31.823 0.056 0.000 1.004 97 V HN 0.758 nan 8.190 nan 0.000 0.424 98 V N 4.953 124.865 119.914 -0.003 0.000 2.407 98 V HA 0.414 4.534 4.120 -0.000 0.000 0.278 98 V C -0.079 175.997 176.094 -0.030 0.000 1.037 98 V CA -0.524 61.768 62.300 -0.013 0.000 0.900 98 V CB 1.707 33.516 31.823 -0.023 0.000 0.983 98 V HN 0.603 nan 8.190 nan 0.000 0.459 99 V N 7.004 126.920 119.914 0.004 0.000 2.328 99 V HA 0.434 4.554 4.120 -0.000 0.000 0.278 99 V C -0.053 176.081 176.094 0.066 0.000 1.021 99 V CA -0.271 62.035 62.300 0.010 0.000 0.838 99 V CB 1.329 33.233 31.823 0.135 0.000 0.999 99 V HN 0.679 nan 8.190 nan 0.000 0.447 100 I N 5.244 125.820 120.570 0.011 0.000 2.307 100 I HA 0.774 4.944 4.170 -0.000 0.000 0.289 100 I C 0.821 176.971 176.117 0.055 0.000 1.021 100 I CA 0.410 61.740 61.300 0.050 0.000 1.224 100 I CB 1.129 39.132 38.000 0.006 0.000 1.376 100 I HN 0.781 nan 8.210 nan 0.000 0.470 101 G N 3.683 112.552 108.800 0.115 0.000 2.348 101 G HA2 0.501 4.461 3.960 -0.000 0.000 0.296 101 G HA3 0.501 4.461 3.960 -0.000 0.000 0.296 101 G C -0.799 174.085 174.900 -0.027 0.000 1.258 101 G CA -0.221 44.913 45.100 0.057 0.000 0.868 101 G HN 0.697 nan 8.290 nan 0.000 0.488 102 G N -0.980 107.765 108.800 -0.093 0.000 2.557 102 G HA2 0.452 4.412 3.960 -0.000 0.000 0.292 102 G HA3 0.452 4.412 3.960 -0.000 0.000 0.292 102 G C 0.787 175.375 174.900 -0.520 0.000 1.237 102 G CA 0.830 45.795 45.100 -0.226 0.000 0.978 102 G HN 0.763 nan 8.290 nan 0.000 0.498 103 D N -1.023 119.059 120.400 -0.530 0.000 2.263 103 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 103 D C 2.116 178.347 176.300 -0.114 0.000 0.971 103 D CA 1.203 54.833 54.000 -0.617 0.000 0.867 103 D CB -0.810 39.864 40.800 -0.210 0.000 0.929 103 D HN 0.455 nan 8.370 nan 0.000 0.492 104 G N 0.720 109.529 108.800 0.015 0.000 2.442 104 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 104 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 104 G C 1.713 176.795 174.900 0.304 0.000 1.141 104 G CA 1.618 46.847 45.100 0.215 0.000 0.763 104 G HN 0.515 nan 8.290 nan 0.000 0.554 105 S N -0.636 115.203 115.700 0.231 0.000 2.481 105 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 105 S C 2.065 176.991 174.600 0.543 0.000 0.996 105 S CA 0.613 59.067 58.200 0.423 0.000 0.942 105 S CB -0.438 62.990 63.200 0.381 0.000 0.768 105 S HN 0.330 nan 8.310 nan 0.000 0.520 106 Y N 2.411 122.868 120.300 0.262 0.000 2.333 106 Y HA -0.049 4.501 4.550 0.000 0.000 0.290 106 Y C 2.656 178.719 175.900 0.272 0.000 1.144 106 Y CA 0.513 58.732 58.100 0.198 0.000 1.228 106 Y CB -1.312 37.195 38.460 0.078 0.000 0.985 106 Y HN 0.458 nan 8.280 nan 0.000 0.542 107 H N -1.208 118.198 119.070 0.560 0.000 2.319 107 H HA -0.131 4.424 4.556 -0.000 0.000 0.299 107 H C 2.432 177.890 175.328 0.216 0.000 1.092 107 H CA 1.466 57.741 56.048 0.378 0.000 1.302 107 H CB -0.708 29.125 29.762 0.119 0.000 1.373 107 H HN 0.385 nan 8.280 nan 0.000 0.497 108 G N 0.285 109.224 108.800 0.232 0.000 2.408 108 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 108 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 108 G C 2.000 177.068 174.900 0.280 0.000 1.150 108 G CA 0.969 46.075 45.100 0.010 0.000 0.776 108 G HN 0.501 nan 8.290 nan 0.000 0.542 109 A N 0.423 123.457 122.820 0.357 0.000 1.902 109 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 109 A C 2.329 180.032 177.584 0.198 0.000 1.181 109 A CA 1.646 53.845 52.037 0.269 0.000 0.623 109 A CB -0.400 18.707 19.000 0.178 0.000 0.818 109 A HN 0.424 nan 8.150 nan 0.000 0.443 110 L N -0.733 120.610 121.223 0.200 0.000 2.027 110 L HA -0.149 4.190 4.340 -0.000 0.000 0.206 110 L C 2.403 179.386 176.870 0.188 0.000 1.074 110 L CA 2.055 57.001 54.840 0.176 0.000 0.745 110 L CB -0.669 41.523 42.059 0.222 0.000 0.898 110 L HN 0.314 nan 8.230 nan 0.000 0.433 111 Q N -0.623 119.286 119.800 0.181 0.000 2.061 111 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 111 Q C 2.301 178.361 176.000 0.100 0.000 0.984 111 Q CA 1.526 57.393 55.803 0.107 0.000 0.846 111 Q CB -0.755 27.959 28.738 -0.039 0.000 0.902 111 Q HN 0.374 nan 8.270 nan 0.000 0.421 112 L N 0.408 121.721 121.223 0.151 0.000 2.013 112 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 112 L C 2.364 179.415 176.870 0.301 0.000 1.073 112 L CA 1.961 56.930 54.840 0.215 0.000 0.753 112 L CB -1.375 40.841 42.059 0.261 0.000 0.890 112 L HN 0.221 nan 8.230 nan 0.000 0.432 113 T N -1.086 113.608 114.554 0.233 0.000 2.720 113 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 113 T C 1.979 176.795 174.700 0.194 0.000 1.037 113 T CA 1.305 63.519 62.100 0.190 0.000 1.144 113 T CB -0.181 68.762 68.868 0.124 0.000 0.864 113 T HN 0.287 nan 8.240 nan 0.000 0.444 114 R N 0.189 120.825 120.500 0.226 0.000 2.241 114 R HA -0.020 4.320 4.340 -0.000 0.000 0.224 114 R C 1.663 178.101 176.300 0.231 0.000 1.101 114 R CA 0.905 57.134 56.100 0.215 0.000 0.995 114 R CB -0.176 30.268 30.300 0.239 0.000 0.870 114 R HN 0.606 nan 8.270 nan 0.000 0.463 115 H N -1.333 117.828 119.070 0.153 0.000 2.520 115 H HA 0.156 4.712 4.556 0.000 0.000 0.284 115 H C 0.832 176.279 175.328 0.198 0.000 1.037 115 H CA 0.335 56.501 56.048 0.197 0.000 1.168 115 H CB 1.107 31.020 29.762 0.253 0.000 1.497 115 H HN 0.449 nan 8.280 nan 0.000 0.547 116 G N 1.106 110.011 108.800 0.176 0.000 2.141 116 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.231 116 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.231 116 G C -0.188 174.530 174.900 -0.303 0.000 0.984 116 G CA -0.367 44.679 45.100 -0.090 0.000 0.660 116 G HN 0.269 nan 8.290 nan 0.000 0.525 117 F N 1.779 121.786 119.950 0.097 0.000 2.366 117 F HA 0.416 4.944 4.527 0.000 0.000 0.357 117 F C 0.540 176.385 175.800 0.074 0.000 1.107 117 F CA -1.413 56.635 58.000 0.080 0.000 1.208 117 F CB 0.614 39.670 39.000 0.094 0.000 1.464 117 F HN -0.129 nan 8.300 nan 0.000 0.501 118 N N 1.915 120.699 118.700 0.140 0.000 2.292 118 N HA 0.003 4.743 4.740 -0.000 0.000 0.258 118 N C -0.317 175.261 175.510 0.113 0.000 1.261 118 N CA 0.524 53.634 53.050 0.099 0.000 0.845 118 N CB 0.719 39.235 38.487 0.047 0.000 1.064 118 N HN 0.378 nan 8.380 nan 0.000 0.471 119 S N 1.727 117.482 115.700 0.091 0.000 2.569 119 S HA 0.608 5.078 4.470 -0.000 0.000 0.280 119 S C -0.528 174.084 174.600 0.019 0.000 1.111 119 S CA -0.770 57.476 58.200 0.077 0.000 0.887 119 S CB 1.704 64.981 63.200 0.128 0.000 1.095 119 S HN 0.250 nan 8.310 nan 0.000 0.476 120 I N 1.903 122.470 120.570 -0.005 0.000 2.433 120 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 120 I C 0.733 176.793 176.117 -0.094 0.000 1.001 120 I CA -0.482 60.779 61.300 -0.065 0.000 1.119 120 I CB 1.107 39.076 38.000 -0.051 0.000 1.289 120 I HN 0.772 nan 8.210 nan 0.000 0.438 121 G N 5.839 114.482 108.800 -0.262 0.000 2.353 121 G HA2 0.520 4.480 3.960 -0.000 0.000 0.284 121 G HA3 0.520 4.480 3.960 -0.000 0.000 0.284 121 G C -1.060 173.720 174.900 -0.199 0.000 1.172 121 G CA -0.208 44.650 45.100 -0.403 0.000 0.854 121 G HN 0.352 nan 8.290 nan 0.000 0.485 122 L N 4.286 125.574 121.223 0.108 0.000 2.356 122 L HA 0.494 4.834 4.340 -0.000 0.000 0.277 122 L C -2.128 174.902 176.870 0.267 0.000 0.996 122 L CA -2.477 52.447 54.840 0.140 0.000 0.822 122 L CB 2.608 44.710 42.059 0.071 0.000 1.256 122 L HN 0.302 nan 8.230 nan 0.000 0.413 123 P HA 0.235 nan 4.420 nan 0.000 0.277 123 P C -0.282 177.075 177.300 0.094 0.000 1.354 123 P CA -0.144 63.071 63.100 0.191 0.000 0.891 123 P CB 0.552 32.353 31.700 0.169 0.000 1.058 124 G N 1.753 110.593 108.800 0.068 0.000 2.671 124 G HA2 0.528 4.488 3.960 -0.000 0.000 0.318 124 G HA3 0.528 4.488 3.960 -0.000 0.000 0.318 124 G C -0.861 174.049 174.900 0.018 0.000 1.250 124 G CA -0.428 44.698 45.100 0.043 0.000 1.028 124 G HN 0.520 nan 8.290 nan 0.000 0.501 125 T N 1.192 115.755 114.554 0.015 0.000 3.003 125 T HA 0.212 4.562 4.350 -0.000 0.000 0.354 125 T C 1.168 175.881 174.700 0.021 0.000 1.651 125 T CA -0.274 61.827 62.100 0.002 0.000 1.103 125 T CB 0.829 69.674 68.868 -0.038 0.000 1.450 125 T HN 0.773 nan 8.240 nan 0.000 0.484 126 I N 0.405 120.995 120.570 0.033 0.000 2.830 126 I HA 0.208 4.378 4.170 -0.000 0.000 0.263 126 I C 1.175 177.346 176.117 0.090 0.000 1.230 126 I CA 0.888 62.236 61.300 0.080 0.000 1.480 126 I CB -0.087 37.949 38.000 0.060 0.000 1.095 126 I HN 0.421 nan 8.210 nan 0.000 0.455 127 D N 1.416 121.804 120.400 -0.019 0.000 2.317 127 D HA -0.135 4.505 4.640 -0.000 0.000 0.211 127 D C 0.616 176.748 176.300 -0.279 0.000 0.966 127 D CA 0.637 54.585 54.000 -0.086 0.000 0.876 127 D CB -0.456 40.287 40.800 -0.094 0.000 0.927 127 D HN 0.428 nan 8.370 nan 0.000 0.519 128 N N 1.746 120.197 118.700 -0.416 0.000 2.705 128 N HA -0.183 4.557 4.740 -0.000 0.000 0.255 128 N C -0.925 174.070 175.510 -0.858 0.000 1.008 128 N CA 0.796 53.420 53.050 -0.710 0.000 0.742 128 N CB -0.774 36.888 38.487 -1.375 0.000 0.906 128 N HN 0.252 nan 8.380 nan 0.000 0.541 129 D N -0.963 119.106 120.400 -0.551 0.000 2.593 129 D HA 0.195 4.835 4.640 -0.000 0.000 0.241 129 D C 0.271 176.424 176.300 -0.245 0.000 1.257 129 D CA -0.168 53.542 54.000 -0.485 0.000 0.828 129 D CB -0.424 40.242 40.800 -0.224 0.000 1.049 129 D HN 0.451 nan 8.370 nan 0.000 0.490 130 I N 0.718 121.167 120.570 -0.201 0.000 2.377 130 I HA 0.314 4.484 4.170 -0.000 0.000 0.293 130 I C -2.332 173.880 176.117 0.158 0.000 0.987 130 I CA -2.461 58.841 61.300 0.003 0.000 1.185 130 I CB 1.930 39.928 38.000 -0.005 0.000 1.341 130 I HN -0.338 nan 8.210 nan 0.000 0.455 131 P HA 0.026 nan 4.420 nan 0.000 0.268 131 P C -0.625 176.737 177.300 0.104 0.000 1.208 131 P CA 0.388 63.518 63.100 0.050 0.000 0.777 131 P CB 0.114 31.840 31.700 0.042 0.000 0.875 132 Y N -2.403 117.859 120.300 -0.062 0.000 4.753 132 Y HA -0.263 4.287 4.550 0.000 0.000 0.232 132 Y C 0.642 176.531 175.900 -0.018 0.000 1.029 132 Y CA 1.377 59.389 58.100 -0.146 0.000 1.996 132 Y CB -2.169 36.033 38.460 -0.430 0.000 1.602 132 Y HN 0.368 nan 8.280 nan 0.000 0.621 133 T N -0.715 113.927 114.554 0.147 0.000 2.916 133 T HA 0.329 4.679 4.350 -0.000 0.000 0.298 133 T C 0.319 175.091 174.700 0.120 0.000 1.031 133 T CA -0.563 61.620 62.100 0.138 0.000 0.993 133 T CB 1.218 70.174 68.868 0.147 0.000 1.045 133 T HN 0.090 nan 8.240 nan 0.000 0.454 134 D N 2.470 122.922 120.400 0.087 0.000 2.349 134 D HA 0.338 4.978 4.640 -0.000 0.000 0.215 134 D C 0.432 176.776 176.300 0.073 0.000 1.016 134 D CA 0.374 54.419 54.000 0.075 0.000 0.870 134 D CB 0.599 41.428 40.800 0.049 0.000 0.917 134 D HN 0.683 nan 8.370 nan 0.000 0.524 135 A N 0.173 123.030 122.820 0.062 0.000 2.547 135 A HA 0.569 4.888 4.320 -0.000 0.000 0.297 135 A C -0.336 177.272 177.584 0.040 0.000 1.056 135 A CA -0.681 51.396 52.037 0.067 0.000 0.688 135 A CB 1.499 20.586 19.000 0.144 0.000 1.282 135 A HN -0.006 nan 8.150 nan 0.000 0.400 136 T N -0.670 113.896 114.554 0.021 0.000 2.908 136 T HA 0.708 5.058 4.350 -0.000 0.000 0.290 136 T C -0.204 174.553 174.700 0.095 0.000 1.034 136 T CA -0.577 61.545 62.100 0.037 0.000 1.010 136 T CB 0.848 69.695 68.868 -0.035 0.000 1.068 136 T HN 0.513 nan 8.240 nan 0.000 0.481 137 I N 2.333 122.950 120.570 0.078 0.000 2.587 137 I HA 0.412 4.582 4.170 -0.000 0.000 0.284 137 I C 1.531 177.694 176.117 0.077 0.000 1.134 137 I CA 1.093 62.438 61.300 0.076 0.000 1.410 137 I CB 0.135 38.170 38.000 0.058 0.000 1.392 137 I HN 1.171 nan 8.210 nan 0.000 0.545 138 G N 4.711 113.562 108.800 0.085 0.000 2.316 138 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.203 138 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.203 138 G C 0.690 175.651 174.900 0.103 0.000 0.999 138 G CA 0.276 45.420 45.100 0.073 0.000 0.649 138 G HN 0.624 nan 8.290 nan 0.000 0.489 139 Y N 1.719 122.012 120.300 -0.011 0.000 2.114 139 Y HA -0.031 4.519 4.550 -0.000 0.000 0.284 139 Y C 2.480 178.371 175.900 -0.015 0.000 1.143 139 Y CA 2.400 60.489 58.100 -0.019 0.000 1.135 139 Y CB -0.037 38.410 38.460 -0.021 0.000 0.980 139 Y HN 0.285 nan 8.280 nan 0.000 0.499 140 D N -0.711 119.589 120.400 -0.165 0.000 2.149 140 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 140 D C 1.957 178.162 176.300 -0.159 0.000 0.990 140 D CA 2.126 55.979 54.000 -0.245 0.000 0.839 140 D CB -0.203 40.530 40.800 -0.112 0.000 0.948 140 D HN 0.398 nan 8.370 nan 0.000 0.460 141 T N -0.461 114.048 114.554 -0.076 0.000 2.737 141 T HA -0.056 4.294 4.350 -0.000 0.000 0.265 141 T C 1.977 176.643 174.700 -0.056 0.000 1.038 141 T CA 1.446 63.516 62.100 -0.050 0.000 1.144 141 T CB -0.561 68.297 68.868 -0.016 0.000 0.866 141 T HN 0.261 nan 8.240 nan 0.000 0.434 142 A N 0.762 123.554 122.820 -0.047 0.000 1.908 142 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 142 A C 2.716 180.254 177.584 -0.077 0.000 1.181 142 A CA 1.633 53.647 52.037 -0.039 0.000 0.627 142 A CB -1.418 17.585 19.000 0.006 0.000 0.818 142 A HN 0.625 nan 8.150 nan 0.000 0.445 143 C N -1.058 118.152 119.300 -0.151 0.000 2.413 143 C HA -0.152 4.308 4.460 -0.000 0.000 0.276 143 C C 2.900 177.816 174.990 -0.123 0.000 1.236 143 C CA 1.429 60.341 59.018 -0.178 0.000 1.735 143 C CB -1.038 26.505 27.740 -0.329 0.000 2.031 143 C HN 0.585 nan 8.230 nan 0.000 0.474 144 M N 0.218 119.749 119.600 -0.113 0.000 2.117 144 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 144 M C 2.204 178.467 176.300 -0.062 0.000 1.065 144 M CA 1.740 56.991 55.300 -0.081 0.000 1.114 144 M CB -1.973 30.585 32.600 -0.069 0.000 1.361 144 M HN 0.413 nan 8.290 nan 0.000 0.408 145 T N 1.166 115.687 114.554 -0.054 0.000 2.708 145 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 145 T C 1.861 176.535 174.700 -0.044 0.000 1.037 145 T CA 1.788 63.864 62.100 -0.040 0.000 1.146 145 T CB -0.299 68.552 68.868 -0.029 0.000 0.865 145 T HN 0.490 nan 8.240 nan 0.000 0.435 146 A N 1.353 124.143 122.820 -0.050 0.000 1.902 146 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 146 A C 2.325 179.874 177.584 -0.058 0.000 1.181 146 A CA 1.751 53.758 52.037 -0.051 0.000 0.623 146 A CB -0.745 18.225 19.000 -0.050 0.000 0.818 146 A HN 0.510 nan 8.150 nan 0.000 0.443 147 M N -0.505 119.057 119.600 -0.064 0.000 2.080 147 M HA -0.215 4.264 4.480 -0.000 0.000 0.260 147 M C 1.317 177.579 176.300 -0.064 0.000 1.068 147 M CA 2.404 57.665 55.300 -0.064 0.000 1.109 147 M CB -0.403 32.157 32.600 -0.067 0.000 1.342 147 M HN 0.339 nan 8.290 nan 0.000 0.405 148 D N 0.423 120.788 120.400 -0.058 0.000 2.117 148 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 148 D C 1.964 178.227 176.300 -0.062 0.000 0.987 148 D CA 1.642 55.609 54.000 -0.056 0.000 0.829 148 D CB -0.270 40.503 40.800 -0.046 0.000 0.961 148 D HN 0.509 nan 8.370 nan 0.000 0.460 149 A N 0.670 123.454 122.820 -0.059 0.000 1.877 149 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 149 A C 2.354 179.883 177.584 -0.092 0.000 1.186 149 A CA 1.004 53.002 52.037 -0.065 0.000 0.620 149 A CB -0.706 18.263 19.000 -0.052 0.000 0.822 149 A HN 0.215 nan 8.150 nan 0.000 0.443 150 I N -0.322 120.195 120.570 -0.090 0.000 2.546 150 I HA -0.170 4.000 4.170 -0.000 0.000 0.255 150 I C 1.658 177.700 176.117 -0.125 0.000 1.163 150 I CA 0.905 62.139 61.300 -0.111 0.000 1.457 150 I CB -0.391 37.559 38.000 -0.084 0.000 1.092 150 I HN 0.201 nan 8.210 nan 0.000 0.434 151 D N 1.486 121.824 120.400 -0.104 0.000 2.133 151 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 151 D C 2.166 178.390 176.300 -0.126 0.000 0.997 151 D CA 1.358 55.294 54.000 -0.108 0.000 0.840 151 D CB -0.112 40.637 40.800 -0.085 0.000 0.947 151 D HN 0.311 nan 8.370 nan 0.000 0.452 152 K N 0.089 120.417 120.400 -0.120 0.000 2.057 152 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 152 K C 2.360 178.849 176.600 -0.185 0.000 1.050 152 K CA 0.558 56.771 56.287 -0.123 0.000 0.935 152 K CB -0.065 32.377 32.500 -0.096 0.000 0.715 152 K HN 0.182 nan 8.250 nan 0.000 0.439 153 I N 0.980 121.398 120.570 -0.253 0.000 2.208 153 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 153 I C 2.381 178.249 176.117 -0.415 0.000 1.097 153 I CA 1.364 62.385 61.300 -0.465 0.000 1.363 153 I CB -0.254 37.425 38.000 -0.536 0.000 1.051 153 I HN 0.144 nan 8.210 nan 0.000 0.413 154 R N 0.554 120.897 120.500 -0.262 0.000 2.120 154 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 154 R C 1.898 178.077 176.300 -0.202 0.000 1.123 154 R CA 1.433 57.400 56.100 -0.221 0.000 0.975 154 R CB -0.321 29.843 30.300 -0.226 0.000 0.866 154 R HN 0.399 nan 8.270 nan 0.000 0.446 155 D N -0.501 119.800 120.400 -0.165 0.000 2.084 155 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 155 D C 1.857 178.120 176.300 -0.061 0.000 0.990 155 D CA 1.654 55.587 54.000 -0.113 0.000 0.826 155 D CB -0.413 40.335 40.800 -0.088 0.000 0.971 155 D HN 0.134 nan 8.370 nan 0.000 0.453 156 T N -0.036 114.485 114.554 -0.055 0.000 2.857 156 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 156 T C 1.906 176.721 174.700 0.190 0.000 1.048 156 T CA 1.516 63.658 62.100 0.070 0.000 1.139 156 T CB -0.181 68.718 68.868 0.051 0.000 0.874 156 T HN 0.107 nan 8.240 nan 0.000 0.455 157 A N 0.784 123.667 122.820 0.105 0.000 1.908 157 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 157 A C 2.666 180.376 177.584 0.209 0.000 1.181 157 A CA 2.427 54.641 52.037 0.296 0.000 0.627 157 A CB -1.016 18.145 19.000 0.268 0.000 0.818 157 A HN 0.574 nan 8.150 nan 0.000 0.445 158 S N 0.115 115.853 115.700 0.064 0.000 2.383 158 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 158 S C 2.171 176.746 174.600 -0.042 0.000 1.026 158 S CA 1.258 59.448 58.200 -0.017 0.000 0.981 158 S CB -0.278 62.853 63.200 -0.115 0.000 0.818 158 S HN 0.634 nan 8.310 nan 0.000 0.472 159 S N 0.549 116.241 115.700 -0.014 0.000 2.419 159 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 159 S C 1.156 175.652 174.600 -0.174 0.000 1.016 159 S CA 0.938 59.069 58.200 -0.116 0.000 0.974 159 S CB -0.232 62.858 63.200 -0.184 0.000 0.786 159 S HN 0.589 nan 8.310 nan 0.000 0.492 160 H N -0.860 118.306 119.070 0.159 0.000 2.784 160 H HA 0.210 4.766 4.556 -0.000 0.000 0.273 160 H C -0.438 175.065 175.328 0.293 0.000 1.112 160 H CA -0.078 56.094 56.048 0.207 0.000 1.162 160 H CB 0.176 30.038 29.762 0.166 0.000 1.586 160 H HN 0.368 nan 8.280 nan 0.000 0.548 161 H N 0.450 119.633 119.070 0.189 0.000 2.604 161 H HA -0.175 4.381 4.556 -0.000 0.000 0.321 161 H C 0.396 175.832 175.328 0.180 0.000 1.132 161 H CA 0.536 56.683 56.048 0.165 0.000 1.129 161 H CB -1.208 28.624 29.762 0.116 0.000 1.526 161 H HN 0.204 nan 8.280 nan 0.000 0.415 162 R N -0.062 120.610 120.500 0.287 0.000 2.540 162 R HA 0.644 4.984 4.340 -0.000 0.000 0.287 162 R C -0.852 175.581 176.300 0.223 0.000 0.980 162 R CA -0.815 55.422 56.100 0.228 0.000 0.966 162 R CB 1.260 31.721 30.300 0.269 0.000 1.106 162 R HN 0.108 nan 8.270 nan 0.000 0.480 163 V N 4.590 124.566 119.914 0.104 0.000 2.427 163 V HA 0.443 4.563 4.120 -0.000 0.000 0.286 163 V C -0.593 175.494 176.094 -0.011 0.000 1.034 163 V CA -0.348 62.002 62.300 0.084 0.000 0.893 163 V CB 1.061 32.879 31.823 -0.008 0.000 0.982 163 V HN 0.568 nan 8.190 nan 0.000 0.452 164 F N 4.338 124.303 119.950 0.025 0.000 2.495 164 F HA 0.602 5.129 4.527 -0.000 0.000 0.327 164 F C -0.006 175.785 175.800 -0.014 0.000 1.103 164 F CA -0.797 57.211 58.000 0.014 0.000 0.949 164 F CB 1.783 40.791 39.000 0.014 0.000 1.142 164 F HN 0.208 nan 8.300 nan 0.000 0.457 165 I N 4.697 125.342 120.570 0.125 0.000 2.321 165 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 165 I C -0.547 175.615 176.117 0.076 0.000 0.998 165 I CA -0.791 60.541 61.300 0.053 0.000 1.227 165 I CB 1.090 39.137 38.000 0.078 0.000 1.368 165 I HN 0.154 nan 8.210 nan 0.000 0.466 166 V N 6.251 126.170 119.914 0.009 0.000 2.525 166 V HA 0.337 4.457 4.120 -0.000 0.000 0.299 166 V C 0.120 176.191 176.094 -0.038 0.000 1.034 166 V CA -0.882 61.428 62.300 0.017 0.000 0.863 166 V CB 1.899 33.733 31.823 0.018 0.000 0.999 166 V HN 0.670 nan 8.190 nan 0.000 0.423 167 N N 2.170 120.857 118.700 -0.022 0.000 2.488 167 N HA 0.533 5.273 4.740 -0.000 0.000 0.274 167 N C -0.316 175.172 175.510 -0.037 0.000 1.111 167 N CA -0.338 52.689 53.050 -0.037 0.000 0.974 167 N CB 1.702 40.178 38.487 -0.019 0.000 1.089 167 N HN 0.671 nan 8.380 nan 0.000 0.465 168 V N 0.349 120.235 119.914 -0.046 0.000 2.994 168 V HA 0.528 4.647 4.120 -0.000 0.000 0.318 168 V C 0.362 176.431 176.094 -0.042 0.000 1.085 168 V CA -1.033 61.243 62.300 -0.041 0.000 0.998 168 V CB 1.628 33.429 31.823 -0.036 0.000 1.063 168 V HN 0.579 nan 8.190 nan 0.000 0.447 169 M N 1.198 120.771 119.600 -0.045 0.000 1.801 169 M HA 0.577 5.057 4.480 -0.000 0.000 0.211 169 M C 1.296 177.583 176.300 -0.021 0.000 1.304 169 M CA 1.257 56.528 55.300 -0.049 0.000 0.912 169 M CB 0.797 33.353 32.600 -0.073 0.000 1.257 169 M HN 1.228 nan 8.290 nan 0.000 0.458 170 G N -0.914 107.873 108.800 -0.022 0.000 2.977 170 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.211 170 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.211 170 G C 0.448 175.333 174.900 -0.024 0.000 0.994 170 G CA 0.312 45.404 45.100 -0.013 0.000 0.795 170 G HN 0.760 nan 8.290 nan 0.000 0.518 171 R N -0.362 120.125 120.500 -0.022 0.000 4.025 171 R HA -0.298 4.042 4.340 -0.000 0.000 0.279 171 R C 0.804 177.102 176.300 -0.004 0.000 0.251 171 R CA 2.518 58.609 56.100 -0.014 0.000 0.968 171 R CB -1.521 28.769 30.300 -0.017 0.000 0.994 171 R HN 0.400 nan 8.270 nan 0.000 0.562 172 N N -0.727 117.973 118.700 -0.001 0.000 2.235 172 N HA 0.215 4.955 4.740 -0.000 0.000 0.209 172 N C -0.546 174.977 175.510 0.023 0.000 1.122 172 N CA 0.016 53.074 53.050 0.014 0.000 0.845 172 N CB 0.901 39.400 38.487 0.020 0.000 1.004 172 N HN 0.298 nan 8.380 nan 0.000 0.499 173 C N -0.333 118.971 119.300 0.007 0.000 2.355 173 C HA 0.623 5.083 4.460 -0.000 0.000 0.332 173 C C 1.688 176.701 174.990 0.038 0.000 1.255 173 C CA -0.594 58.435 59.018 0.018 0.000 1.792 173 C CB 0.184 27.883 27.740 -0.068 0.000 2.300 173 C HN 0.522 nan 8.230 nan 0.000 0.515 174 G N 2.923 111.780 108.800 0.095 0.000 3.141 174 G HA2 0.049 4.009 3.960 -0.000 0.000 0.218 174 G HA3 0.049 4.009 3.960 -0.000 0.000 0.218 174 G C 0.774 175.736 174.900 0.103 0.000 1.170 174 G CA 0.247 45.407 45.100 0.100 0.000 0.769 174 G HN 0.805 nan 8.290 nan 0.000 0.546 175 D N 1.094 121.548 120.400 0.089 0.000 2.097 175 D HA -0.107 4.533 4.640 -0.000 0.000 0.195 175 D C 2.459 178.887 176.300 0.213 0.000 0.989 175 D CA 0.566 54.637 54.000 0.118 0.000 0.827 175 D CB -0.011 40.789 40.800 0.000 0.000 0.966 175 D HN 0.350 nan 8.370 nan 0.000 0.456 176 I N 0.906 121.610 120.570 0.222 0.000 2.127 176 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 176 I C 2.435 178.589 176.117 0.062 0.000 1.075 176 I CA 1.194 62.594 61.300 0.166 0.000 1.334 176 I CB -0.306 37.764 38.000 0.116 0.000 1.040 176 I HN -0.046 nan 8.210 nan 0.000 0.405 177 A N 0.590 123.434 122.820 0.041 0.000 1.917 177 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 177 A C 2.366 179.956 177.584 0.010 0.000 1.182 177 A CA 1.967 54.007 52.037 0.005 0.000 0.633 177 A CB -0.621 18.371 19.000 -0.013 0.000 0.819 177 A HN 0.369 nan 8.150 nan 0.000 0.448 178 M N -1.900 117.725 119.600 0.041 0.000 2.099 178 M HA -0.106 4.374 4.480 -0.000 0.000 0.262 178 M C 2.486 178.800 176.300 0.023 0.000 1.067 178 M CA 1.858 57.181 55.300 0.038 0.000 1.124 178 M CB -0.305 32.331 32.600 0.061 0.000 1.353 178 M HN 0.476 nan 8.290 nan 0.000 0.410 179 R N 0.210 120.729 120.500 0.032 0.000 2.070 179 R HA -0.117 4.223 4.340 -0.000 0.000 0.233 179 R C 1.991 178.274 176.300 -0.029 0.000 1.137 179 R CA 1.507 57.608 56.100 0.002 0.000 0.945 179 R CB -0.278 30.020 30.300 -0.002 0.000 0.845 179 R HN 0.171 nan 8.270 nan 0.000 0.430 180 V N 0.329 120.222 119.914 -0.035 0.000 2.343 180 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 180 V C 2.366 178.439 176.094 -0.035 0.000 1.051 180 V CA 2.061 64.334 62.300 -0.046 0.000 1.036 180 V CB -0.953 30.841 31.823 -0.048 0.000 0.654 180 V HN 0.687 nan 8.190 nan 0.000 0.451 181 G N -0.162 108.623 108.800 -0.026 0.000 2.446 181 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 181 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 181 G C 1.684 176.575 174.900 -0.016 0.000 1.168 181 G CA 1.328 46.414 45.100 -0.024 0.000 0.771 181 G HN 0.375 nan 8.290 nan 0.000 0.551 182 V N 1.632 121.540 119.914 -0.011 0.000 2.261 182 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 182 V C 3.367 179.453 176.094 -0.013 0.000 1.047 182 V CA 2.114 64.410 62.300 -0.007 0.000 1.015 182 V CB -0.994 30.827 31.823 -0.003 0.000 0.642 182 V HN 0.487 nan 8.190 nan 0.000 0.446 183 A N -1.375 121.432 122.820 -0.023 0.000 1.978 183 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 183 A C 1.963 179.529 177.584 -0.030 0.000 1.170 183 A CA 2.257 54.276 52.037 -0.030 0.000 0.636 183 A CB -0.854 18.120 19.000 -0.044 0.000 0.810 183 A HN 0.631 nan 8.150 nan 0.000 0.448 184 C N -0.768 118.515 119.300 -0.028 0.000 2.688 184 C HA 0.496 4.956 4.460 -0.000 0.000 0.297 184 C C 1.682 176.670 174.990 -0.004 0.000 1.308 184 C CA -0.384 58.617 59.018 -0.028 0.000 1.726 184 C CB -1.306 26.410 27.740 -0.039 0.000 1.982 184 C HN 1.027 nan 8.230 nan 0.000 0.604 185 G N 1.873 110.677 108.800 0.005 0.000 2.356 185 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.296 185 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.296 185 G C 0.272 175.194 174.900 0.037 0.000 1.022 185 G CA 0.372 45.488 45.100 0.027 0.000 0.961 185 G HN 0.994 nan 8.290 nan 0.000 0.510 186 A N -0.689 122.138 122.820 0.013 0.000 2.498 186 A HA 0.471 4.791 4.320 -0.000 0.000 0.239 186 A C 1.212 178.794 177.584 -0.002 0.000 1.068 186 A CA 0.986 53.025 52.037 0.004 0.000 0.766 186 A CB 0.289 19.274 19.000 -0.024 0.000 1.003 186 A HN 0.436 nan 8.150 nan 0.000 0.497 187 D N 0.641 121.035 120.400 -0.011 0.000 2.144 187 D HA 0.271 4.911 4.640 -0.000 0.000 0.200 187 D C 0.710 176.996 176.300 -0.022 0.000 0.978 187 D CA 2.130 56.117 54.000 -0.022 0.000 0.833 187 D CB 0.062 40.840 40.800 -0.036 0.000 0.961 187 D HN 0.793 nan 8.370 nan 0.000 0.470 188 A N -0.388 122.407 122.820 -0.041 0.000 2.572 188 A HA 0.678 4.998 4.320 -0.000 0.000 0.295 188 A C -1.485 176.047 177.584 -0.088 0.000 1.072 188 A CA -0.647 51.362 52.037 -0.047 0.000 0.691 188 A CB 1.289 20.268 19.000 -0.035 0.000 1.291 188 A HN 0.045 nan 8.150 nan 0.000 0.404 189 I N 1.001 121.529 120.570 -0.070 0.000 2.509 189 I HA 0.533 4.703 4.170 -0.000 0.000 0.293 189 I C -1.003 175.051 176.117 -0.105 0.000 1.020 189 I CA -1.021 60.225 61.300 -0.091 0.000 1.088 189 I CB 2.211 40.191 38.000 -0.034 0.000 1.267 189 I HN 0.298 nan 8.210 nan 0.000 0.430 190 V N 6.916 126.716 119.914 -0.190 0.000 2.407 190 V HA 0.531 4.651 4.120 -0.000 0.000 0.291 190 V C -0.225 175.764 176.094 -0.175 0.000 1.018 190 V CA -0.457 61.690 62.300 -0.256 0.000 0.842 190 V CB 1.609 33.102 31.823 -0.550 0.000 0.996 190 V HN 0.599 nan 8.190 nan 0.000 0.426 191 I N 2.532 123.067 120.570 -0.058 0.000 2.934 191 I HA 0.654 4.824 4.170 -0.000 0.000 0.306 191 I C -2.297 173.854 176.117 0.057 0.000 1.110 191 I CA -2.511 58.795 61.300 0.009 0.000 1.019 191 I CB 2.596 40.638 38.000 0.071 0.000 1.227 191 I HN 0.247 nan 8.210 nan 0.000 0.434 192 P HA 0.017 nan 4.420 nan 0.000 0.225 192 P C 0.631 177.957 177.300 0.044 0.000 1.156 192 P CA 1.103 64.245 63.100 0.070 0.000 0.787 192 P CB 0.194 31.927 31.700 0.055 0.000 0.802 193 E N -1.351 118.855 120.200 0.011 0.000 2.442 193 E HA 0.064 4.414 4.350 -0.000 0.000 0.195 193 E C 0.735 177.212 176.600 -0.205 0.000 1.030 193 E CA 0.397 56.726 56.400 -0.117 0.000 0.869 193 E CB 0.046 29.621 29.700 -0.208 0.000 0.857 193 E HN 0.023 nan 8.360 nan 0.000 0.505 194 R N 0.587 121.032 120.500 -0.091 0.000 2.651 194 R HA 0.317 4.657 4.340 -0.000 0.000 0.278 194 R C -2.674 173.651 176.300 0.041 0.000 1.010 194 R CA -2.380 53.674 56.100 -0.076 0.000 0.896 194 R CB 1.218 31.466 30.300 -0.086 0.000 1.211 194 R HN -0.140 nan 8.270 nan 0.000 0.456 195 P HA 0.089 nan 4.420 nan 0.000 0.269 195 P C -1.450 175.902 177.300 0.086 0.000 1.209 195 P CA 0.176 63.274 63.100 -0.003 0.000 0.776 195 P CB 0.287 31.952 31.700 -0.060 0.000 0.876 196 Y N -1.406 118.906 120.300 0.019 0.000 2.605 196 Y HA 0.721 5.271 4.550 -0.000 0.000 0.343 196 Y C -1.001 174.919 175.900 0.032 0.000 1.036 196 Y CA -1.482 56.640 58.100 0.037 0.000 1.065 196 Y CB 1.388 39.892 38.460 0.073 0.000 1.288 196 Y HN 0.171 nan 8.280 nan 0.000 0.481 197 D N 1.294 121.781 120.400 0.145 0.000 2.358 197 D HA 0.282 4.922 4.640 -0.000 0.000 0.253 197 D C 0.284 176.609 176.300 0.042 0.000 1.288 197 D CA -0.513 53.492 54.000 0.010 0.000 0.950 197 D CB 1.737 42.513 40.800 -0.040 0.000 1.197 197 D HN 0.479 nan 8.370 nan 0.000 0.550 198 V N 3.370 123.310 119.914 0.043 0.000 2.317 198 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 198 V C 2.280 178.137 176.094 -0.394 0.000 1.065 198 V CA 2.171 64.423 62.300 -0.080 0.000 1.049 198 V CB -0.429 31.327 31.823 -0.112 0.000 0.651 198 V HN 0.655 nan 8.190 nan 0.000 0.450 199 E N -0.159 119.601 120.200 -0.733 0.000 2.077 199 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 199 E C 2.312 178.744 176.600 -0.280 0.000 0.989 199 E CA 1.493 57.392 56.400 -0.834 0.000 0.800 199 E CB -0.075 29.210 29.700 -0.692 0.000 0.746 199 E HN 0.740 nan 8.360 nan 0.000 0.452 200 E N 0.240 120.345 120.200 -0.160 0.000 2.072 200 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 200 E C 2.138 178.732 176.600 -0.011 0.000 0.985 200 E CA 0.979 57.347 56.400 -0.053 0.000 0.801 200 E CB -0.037 29.648 29.700 -0.025 0.000 0.750 200 E HN 0.330 nan 8.360 nan 0.000 0.452 201 I N 0.996 121.570 120.570 0.006 0.000 2.179 201 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 201 I C 2.616 178.742 176.117 0.015 0.000 1.088 201 I CA 1.028 62.353 61.300 0.042 0.000 1.357 201 I CB -0.376 37.712 38.000 0.147 0.000 1.051 201 I HN 0.161 nan 8.210 nan 0.000 0.409 202 A N 1.110 123.938 122.820 0.015 0.000 1.917 202 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 202 A C 2.077 179.792 177.584 0.219 0.000 1.182 202 A CA 2.156 54.283 52.037 0.149 0.000 0.633 202 A CB -0.754 18.409 19.000 0.272 0.000 0.819 202 A HN 0.436 nan 8.150 nan 0.000 0.448 203 N N -0.322 118.443 118.700 0.109 0.000 2.120 203 N HA -0.132 4.607 4.740 -0.000 0.000 0.188 203 N C 1.846 177.406 175.510 0.082 0.000 1.024 203 N CA 1.295 54.401 53.050 0.093 0.000 0.852 203 N CB -0.465 38.048 38.487 0.045 0.000 1.003 203 N HN 0.518 nan 8.380 nan 0.000 0.424 204 R N 0.640 121.172 120.500 0.054 0.000 2.094 204 R HA -0.061 4.279 4.340 -0.000 0.000 0.239 204 R C 2.329 178.657 176.300 0.047 0.000 1.137 204 R CA 1.029 57.151 56.100 0.037 0.000 0.943 204 R CB -0.574 29.736 30.300 0.017 0.000 0.850 204 R HN 0.229 nan 8.270 nan 0.000 0.433 205 L N 0.696 121.950 121.223 0.052 0.000 2.046 205 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 205 L C 2.533 179.522 176.870 0.198 0.000 1.077 205 L CA 1.448 56.327 54.840 0.066 0.000 0.747 205 L CB -0.403 41.592 42.059 -0.106 0.000 0.896 205 L HN 0.156 nan 8.230 nan 0.000 0.432 206 K N -0.341 120.227 120.400 0.280 0.000 2.032 206 K HA -0.279 4.041 4.320 -0.000 0.000 0.209 206 K C 2.208 178.877 176.600 0.116 0.000 1.048 206 K CA 1.793 58.208 56.287 0.213 0.000 0.927 206 K CB -0.152 32.450 32.500 0.170 0.000 0.712 206 K HN 0.117 nan 8.250 nan 0.000 0.441 207 Q N 0.842 120.695 119.800 0.088 0.000 2.050 207 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 207 Q C 1.817 177.845 176.000 0.046 0.000 0.980 207 Q CA 2.116 57.952 55.803 0.055 0.000 0.840 207 Q CB -0.414 28.349 28.738 0.042 0.000 0.898 207 Q HN 0.305 nan 8.270 nan 0.000 0.424 208 A N 0.378 123.222 122.820 0.041 0.000 1.883 208 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 208 A C 2.117 179.722 177.584 0.035 0.000 1.186 208 A CA 1.947 53.994 52.037 0.017 0.000 0.624 208 A CB -0.949 18.041 19.000 -0.016 0.000 0.822 208 A HN 0.649 nan 8.150 nan 0.000 0.444 209 Q N -0.953 118.890 119.800 0.071 0.000 2.077 209 Q HA -0.290 4.050 4.340 -0.000 0.000 0.206 209 Q C 2.015 178.059 176.000 0.074 0.000 0.989 209 Q CA 2.130 57.990 55.803 0.094 0.000 0.853 209 Q CB -0.181 28.635 28.738 0.130 0.000 0.907 209 Q HN 0.613 nan 8.270 nan 0.000 0.418 210 E N -0.107 120.129 120.200 0.060 0.000 2.153 210 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 210 E C 1.613 178.237 176.600 0.040 0.000 0.988 210 E CA 1.413 57.839 56.400 0.044 0.000 0.811 210 E CB -0.091 29.631 29.700 0.037 0.000 0.746 210 E HN 0.234 nan 8.360 nan 0.000 0.466 211 S N -1.464 114.258 115.700 0.038 0.000 2.603 211 S HA 0.201 4.671 4.470 -0.000 0.000 0.220 211 S C 1.191 175.814 174.600 0.038 0.000 0.967 211 S CA 0.616 58.834 58.200 0.031 0.000 0.920 211 S CB 0.366 63.579 63.200 0.022 0.000 0.773 211 S HN 0.516 nan 8.310 nan 0.000 0.529 212 G N 1.749 110.581 108.800 0.054 0.000 2.159 212 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.227 212 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.227 212 G C 0.029 174.977 174.900 0.080 0.000 0.986 212 G CA -0.050 45.097 45.100 0.079 0.000 0.651 212 G HN 0.475 nan 8.290 nan 0.000 0.523 213 K N 0.911 121.331 120.400 0.032 0.000 2.448 213 K HA 0.320 4.640 4.320 -0.000 0.000 0.278 213 K C 1.007 177.579 176.600 -0.046 0.000 1.009 213 K CA 0.545 56.805 56.287 -0.045 0.000 0.995 213 K CB 0.300 32.717 32.500 -0.137 0.000 0.917 213 K HN 0.227 nan 8.250 nan 0.000 0.481 214 D N 3.331 123.669 120.400 -0.104 0.000 2.388 214 D HA -0.003 4.637 4.640 -0.000 0.000 0.221 214 D C -0.291 175.943 176.300 -0.110 0.000 1.133 214 D CA 0.026 53.803 54.000 -0.372 0.000 0.831 214 D CB -0.022 40.430 40.800 -0.580 0.000 0.962 214 D HN 0.618 nan 8.370 nan 0.000 0.502 215 H N -3.120 115.906 119.070 -0.072 0.000 3.037 215 H HA 0.648 5.204 4.556 -0.000 0.000 0.336 215 H C -1.123 174.233 175.328 0.047 0.000 1.323 215 H CA -1.134 54.922 56.048 0.013 0.000 1.159 215 H CB 1.155 30.917 29.762 -0.000 0.000 1.882 215 H HN 0.015 nan 8.280 nan 0.000 0.535 216 G N 0.487 109.355 108.800 0.113 0.000 2.563 216 G HA2 0.527 4.487 3.960 -0.000 0.000 0.302 216 G HA3 0.527 4.487 3.960 -0.000 0.000 0.302 216 G C -1.917 173.064 174.900 0.135 0.000 1.301 216 G CA -0.852 44.275 45.100 0.045 0.000 0.965 216 G HN 0.610 nan 8.290 nan 0.000 0.480 217 L N 1.465 122.732 121.223 0.073 0.000 2.562 217 L HA 0.684 5.024 4.340 -0.000 0.000 0.266 217 L C -1.368 175.496 176.870 -0.010 0.000 0.949 217 L CA -0.591 54.293 54.840 0.073 0.000 0.879 217 L CB 2.233 44.343 42.059 0.085 0.000 1.278 217 L HN 0.397 nan 8.230 nan 0.000 0.404 218 V N 5.530 125.413 119.914 -0.051 0.000 2.409 218 V HA 0.527 4.647 4.120 -0.000 0.000 0.291 218 V C -0.372 175.606 176.094 -0.193 0.000 1.020 218 V CA -0.725 61.473 62.300 -0.169 0.000 0.848 218 V CB 1.807 33.443 31.823 -0.312 0.000 0.990 218 V HN 0.506 nan 8.190 nan 0.000 0.430 219 V N 5.995 125.800 119.914 -0.181 0.000 2.364 219 V HA 0.370 4.490 4.120 -0.000 0.000 0.272 219 V C -0.046 175.911 176.094 -0.228 0.000 1.036 219 V CA -0.399 61.807 62.300 -0.157 0.000 0.880 219 V CB 1.592 33.359 31.823 -0.094 0.000 0.991 219 V HN 0.623 nan 8.190 nan 0.000 0.460 220 V N 4.878 124.650 119.914 -0.236 0.000 2.334 220 V HA 0.572 4.692 4.120 -0.000 0.000 0.281 220 V C 0.695 176.700 176.094 -0.148 0.000 1.016 220 V CA -0.806 61.333 62.300 -0.268 0.000 0.832 220 V CB 1.453 33.074 31.823 -0.336 0.000 0.999 220 V HN 0.969 nan 8.190 nan 0.000 0.439 221 A N 3.754 126.503 122.820 -0.119 0.000 2.567 221 A HA 0.124 4.444 4.320 -0.000 0.000 0.240 221 A C 1.433 178.984 177.584 -0.055 0.000 1.053 221 A CA 0.482 52.480 52.037 -0.064 0.000 0.755 221 A CB 0.037 19.016 19.000 -0.035 0.000 0.978 221 A HN 1.095 nan 8.150 nan 0.000 0.507 222 E N 2.853 123.030 120.200 -0.038 0.000 2.267 222 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 222 E C 1.421 178.014 176.600 -0.010 0.000 0.998 222 E CA 1.235 57.620 56.400 -0.025 0.000 0.830 222 E CB -0.347 29.336 29.700 -0.027 0.000 0.751 222 E HN 0.701 nan 8.360 nan 0.000 0.491 223 G N 0.855 109.651 108.800 -0.007 0.000 2.534 223 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 223 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 223 G C 1.482 176.393 174.900 0.019 0.000 1.128 223 G CA 0.635 45.740 45.100 0.009 0.000 0.784 223 G HN 0.210 nan 8.290 nan 0.000 0.542 224 V N 0.579 120.494 119.914 0.003 0.000 2.326 224 V HA 0.343 4.463 4.120 -0.000 0.000 0.237 224 V C 0.933 177.052 176.094 0.042 0.000 1.044 224 V CA 1.934 64.244 62.300 0.017 0.000 1.035 224 V CB -0.270 31.506 31.823 -0.078 0.000 0.675 224 V HN 0.564 nan 8.190 nan 0.000 0.470 225 M N -1.365 118.249 119.600 0.024 0.000 2.949 225 M HA 0.471 4.951 4.480 -0.000 0.000 0.270 225 M C -0.518 175.807 176.300 0.042 0.000 1.221 225 M CA -0.657 54.675 55.300 0.054 0.000 0.818 225 M CB 1.823 34.483 32.600 0.099 0.000 1.635 225 M HN 0.127 nan 8.290 nan 0.000 0.492 226 T N -0.479 114.107 114.554 0.054 0.000 2.860 226 T HA 0.558 4.908 4.350 -0.000 0.000 0.299 226 T C 1.151 175.894 174.700 0.071 0.000 1.045 226 T CA 0.006 62.134 62.100 0.048 0.000 1.071 226 T CB 1.111 70.007 68.868 0.047 0.000 0.985 226 T HN 0.909 nan 8.240 nan 0.000 0.537 227 A N 1.466 124.319 122.820 0.055 0.000 1.908 227 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 227 A C 2.061 179.711 177.584 0.110 0.000 1.181 227 A CA 1.820 53.902 52.037 0.076 0.000 0.627 227 A CB -1.056 17.975 19.000 0.052 0.000 0.818 227 A HN 0.921 nan 8.150 nan 0.000 0.445 228 D N -0.438 120.008 120.400 0.078 0.000 2.092 228 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 228 D C 2.212 178.557 176.300 0.075 0.000 0.994 228 D CA 1.712 55.752 54.000 0.066 0.000 0.828 228 D CB -0.475 40.353 40.800 0.046 0.000 0.963 228 D HN 0.639 nan 8.370 nan 0.000 0.450 229 Q N -0.837 119.012 119.800 0.082 0.000 2.096 229 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 229 Q C 2.091 178.148 176.000 0.096 0.000 0.982 229 Q CA 0.928 56.778 55.803 0.078 0.000 0.850 229 Q CB -0.216 28.570 28.738 0.080 0.000 0.901 229 Q HN 0.304 nan 8.270 nan 0.000 0.422 230 F N 0.692 120.649 119.950 0.011 0.000 2.146 230 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 230 F C 2.277 178.092 175.800 0.025 0.000 1.096 230 F CA 1.278 59.284 58.000 0.010 0.000 1.275 230 F CB -0.043 38.934 39.000 -0.038 0.000 1.008 230 F HN 0.010 nan 8.300 nan 0.000 0.480 231 M N 0.052 119.764 119.600 0.187 0.000 2.108 231 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 231 M C 2.278 178.588 176.300 0.016 0.000 1.066 231 M CA 2.047 57.411 55.300 0.108 0.000 1.107 231 M CB -0.375 32.280 32.600 0.091 0.000 1.356 231 M HN 0.219 nan 8.290 nan 0.000 0.406 232 A N 0.353 123.176 122.820 0.006 0.000 1.883 232 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 232 A C 1.864 179.422 177.584 -0.043 0.000 1.186 232 A CA 2.106 54.137 52.037 -0.010 0.000 0.624 232 A CB -0.892 18.107 19.000 -0.002 0.000 0.822 232 A HN 0.713 nan 8.150 nan 0.000 0.444 233 E N -0.855 119.288 120.200 -0.096 0.000 2.072 233 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 233 E C 1.968 178.538 176.600 -0.050 0.000 0.985 233 E CA 1.137 57.476 56.400 -0.103 0.000 0.801 233 E CB -0.270 29.334 29.700 -0.161 0.000 0.750 233 E HN 0.506 nan 8.360 nan 0.000 0.452 234 L N 1.798 122.923 121.223 -0.163 0.000 2.046 234 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 234 L C 1.909 178.921 176.870 0.236 0.000 1.077 234 L CA 1.827 56.671 54.840 0.007 0.000 0.747 234 L CB -0.130 41.877 42.059 -0.087 0.000 0.896 234 L HN -0.112 nan 8.230 nan 0.000 0.432 235 K N -0.617 119.872 120.400 0.149 0.000 2.281 235 K HA -0.169 4.151 4.320 -0.000 0.000 0.203 235 K C 1.956 178.584 176.600 0.048 0.000 1.046 235 K CA 1.074 57.452 56.287 0.151 0.000 0.938 235 K CB -0.062 32.484 32.500 0.076 0.000 0.737 235 K HN 0.377 nan 8.250 nan 0.000 0.458 236 K N -0.326 120.048 120.400 -0.042 0.000 2.148 236 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 236 K C 1.267 177.697 176.600 -0.282 0.000 1.050 236 K CA 1.301 57.446 56.287 -0.237 0.000 0.942 236 K CB 0.020 32.252 32.500 -0.445 0.000 0.724 236 K HN 0.271 nan 8.250 nan 0.000 0.446 237 Y N -0.146 120.191 120.300 0.061 0.000 2.457 237 Y HA 0.196 4.746 4.550 -0.000 0.000 0.263 237 Y C 1.002 176.930 175.900 0.047 0.000 1.164 237 Y CA -0.226 57.917 58.100 0.072 0.000 1.274 237 Y CB 1.306 39.832 38.460 0.110 0.000 1.097 237 Y HN 0.020 nan 8.280 nan 0.000 0.523 238 G N -0.222 108.628 108.800 0.084 0.000 2.368 238 G HA2 0.268 4.228 3.960 -0.000 0.000 0.293 238 G HA3 0.268 4.228 3.960 -0.000 0.000 0.293 238 G C -2.213 172.428 174.900 -0.431 0.000 1.467 238 G CA -1.011 43.909 45.100 -0.301 0.000 0.804 238 G HN -0.004 nan 8.290 nan 0.000 0.535 239 D N -0.441 119.636 120.400 -0.538 0.000 2.412 239 D HA 0.627 5.267 4.640 -0.000 0.000 0.224 239 D C -0.850 175.184 176.300 -0.443 0.000 1.093 239 D CA -0.385 53.415 54.000 -0.334 0.000 0.850 239 D CB 0.402 41.098 40.800 -0.174 0.000 1.046 239 D HN 0.139 nan 8.370 nan 0.000 0.507 240 F N 1.253 121.216 119.950 0.020 0.000 2.507 240 F HA 0.301 4.828 4.527 -0.000 0.000 0.327 240 F C 0.465 176.271 175.800 0.008 0.000 1.068 240 F CA -1.245 56.769 58.000 0.024 0.000 0.965 240 F CB 1.608 40.630 39.000 0.036 0.000 1.192 240 F HN 0.207 nan 8.300 nan 0.000 0.476 241 D N 2.163 122.695 120.400 0.221 0.000 2.441 241 D HA 0.348 4.988 4.640 -0.000 0.000 0.221 241 D C -1.234 175.099 176.300 0.055 0.000 1.156 241 D CA 0.260 54.325 54.000 0.109 0.000 0.896 241 D CB 0.798 41.661 40.800 0.105 0.000 1.028 241 D HN 0.323 nan 8.370 nan 0.000 0.509 242 V N 4.641 124.550 119.914 -0.009 0.000 2.925 242 V HA 0.676 4.796 4.120 -0.000 0.000 0.311 242 V C -1.242 174.712 176.094 -0.234 0.000 1.104 242 V CA -0.693 61.542 62.300 -0.109 0.000 0.954 242 V CB 2.090 33.911 31.823 -0.003 0.000 1.022 242 V HN 0.417 nan 8.190 nan 0.000 0.427 243 R N 3.343 123.560 120.500 -0.471 0.000 2.867 243 R HA 0.894 5.233 4.340 -0.000 0.000 0.268 243 R C -0.989 175.147 176.300 -0.272 0.000 1.014 243 R CA -0.506 55.319 56.100 -0.457 0.000 0.946 243 R CB 2.029 31.859 30.300 -0.784 0.000 1.208 243 R HN 0.914 nan 8.270 nan 0.000 0.477 244 A N 1.320 124.091 122.820 -0.081 0.000 2.359 244 A HA 0.606 4.926 4.320 -0.000 0.000 0.303 244 A C -0.893 176.753 177.584 0.102 0.000 1.066 244 A CA -0.718 51.343 52.037 0.040 0.000 0.730 244 A CB 1.020 20.045 19.000 0.041 0.000 1.211 244 A HN 0.780 nan 8.150 nan 0.000 0.439 245 N N 0.324 119.113 118.700 0.149 0.000 2.265 245 N HA 0.616 5.356 4.740 -0.000 0.000 0.300 245 N C -1.519 174.035 175.510 0.073 0.000 1.148 245 N CA -0.736 52.390 53.050 0.126 0.000 0.772 245 N CB 2.536 41.118 38.487 0.159 0.000 1.434 245 N HN 0.321 nan 8.380 nan 0.000 0.481 246 V N 2.957 122.902 119.914 0.053 0.000 2.350 246 V HA 0.191 4.311 4.120 -0.000 0.000 0.285 246 V C 1.222 177.329 176.094 0.022 0.000 1.014 246 V CA -0.482 61.836 62.300 0.030 0.000 0.831 246 V CB 1.261 33.102 31.823 0.031 0.000 1.000 246 V HN 0.688 nan 8.190 nan 0.000 0.433 247 L N 3.794 125.019 121.223 0.004 0.000 2.012 247 L HA 0.128 4.467 4.340 -0.000 0.000 0.210 247 L C 1.551 178.423 176.870 0.003 0.000 1.073 247 L CA 1.747 56.586 54.840 -0.003 0.000 0.748 247 L CB -0.601 41.446 42.059 -0.020 0.000 0.891 247 L HN 0.978 nan 8.230 nan 0.000 0.431 248 G N -1.110 107.678 108.800 -0.020 0.000 2.632 248 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.224 248 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.224 248 G C -0.033 174.836 174.900 -0.052 0.000 1.341 248 G CA 0.306 45.399 45.100 -0.012 0.000 0.880 248 G HN 0.361 nan 8.290 nan 0.000 0.566 249 H N 0.838 119.915 119.070 0.012 0.000 2.556 249 H HA 0.145 4.701 4.556 -0.000 0.000 0.268 249 H C 2.682 178.018 175.328 0.012 0.000 0.996 249 H CA 1.567 57.623 56.048 0.014 0.000 1.157 249 H CB -0.215 29.558 29.762 0.017 0.000 1.355 249 H HN 0.580 nan 8.280 nan 0.000 0.597 250 M N -0.501 119.154 119.600 0.091 0.000 2.202 250 M HA -0.226 4.254 4.480 -0.000 0.000 0.262 250 M C 1.363 177.678 176.300 0.025 0.000 1.063 250 M CA 1.754 57.083 55.300 0.049 0.000 1.097 250 M CB -0.260 32.358 32.600 0.029 0.000 1.382 250 M HN 0.151 nan 8.290 nan 0.000 0.413 251 Q N 0.352 120.154 119.800 0.003 0.000 2.364 251 Q HA -0.009 4.331 4.340 -0.000 0.000 0.209 251 Q C 1.788 177.790 176.000 0.003 0.000 0.977 251 Q CA 0.867 56.663 55.803 -0.012 0.000 0.885 251 Q CB -0.094 28.623 28.738 -0.035 0.000 0.941 251 Q HN 0.562 nan 8.270 nan 0.000 0.464 252 R N -0.359 120.155 120.500 0.024 0.000 2.300 252 R HA 0.145 4.485 4.340 -0.000 0.000 0.199 252 R C 0.653 176.979 176.300 0.044 0.000 0.920 252 R CA 0.466 56.591 56.100 0.041 0.000 1.046 252 R CB 0.692 31.037 30.300 0.076 0.000 0.984 252 R HN 0.141 nan 8.270 nan 0.000 0.493 253 G N -1.005 107.819 108.800 0.039 0.000 3.108 253 G HA2 0.577 4.537 3.960 -0.000 0.000 0.268 253 G HA3 0.577 4.537 3.960 -0.000 0.000 0.268 253 G C -0.598 174.315 174.900 0.020 0.000 1.361 253 G CA -0.141 44.980 45.100 0.035 0.000 1.047 253 G HN 0.257 nan 8.290 nan 0.000 0.540 254 G N -2.040 106.771 108.800 0.018 0.000 2.629 254 G HA2 0.337 4.297 3.960 -0.000 0.000 0.686 254 G HA3 0.337 4.297 3.960 -0.000 0.000 0.686 254 G C -0.067 174.838 174.900 0.007 0.000 1.232 254 G CA 0.051 45.157 45.100 0.009 0.000 0.803 254 G HN 1.344 nan 8.290 nan 0.000 0.638 255 T N 2.986 117.542 114.554 0.003 0.000 2.902 255 T HA 0.487 4.836 4.350 -0.000 0.000 0.301 255 T C -1.313 173.387 174.700 -0.000 0.000 1.012 255 T CA -0.104 61.998 62.100 0.003 0.000 1.151 255 T CB 0.314 69.182 68.868 0.000 0.000 0.946 255 T HN 0.572 nan 8.240 nan 0.000 0.542 256 P HA 0.135 nan 4.420 nan 0.000 0.268 256 P C 0.237 177.534 177.300 -0.005 0.000 1.205 256 P CA -0.315 62.785 63.100 0.001 0.000 0.771 256 P CB 0.165 31.870 31.700 0.008 0.000 0.858 257 T N -1.129 113.418 114.554 -0.011 0.000 2.748 257 T HA 0.006 4.356 4.350 -0.000 0.000 0.304 257 T C 1.348 176.041 174.700 -0.010 0.000 1.041 257 T CA -0.411 61.679 62.100 -0.016 0.000 1.033 257 T CB 0.264 69.116 68.868 -0.027 0.000 0.995 257 T HN 0.193 nan 8.240 nan 0.000 0.536 258 V N 1.353 121.260 119.914 -0.012 0.000 2.282 258 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 258 V C 2.624 178.715 176.094 -0.004 0.000 1.057 258 V CA 2.838 65.133 62.300 -0.009 0.000 1.032 258 V CB -1.167 30.650 31.823 -0.010 0.000 0.645 258 V HN 1.050 nan 8.190 nan 0.000 0.447 259 S N -0.347 115.350 115.700 -0.006 0.000 2.368 259 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 259 S C 1.740 176.348 174.600 0.014 0.000 1.030 259 S CA 1.634 59.836 58.200 0.003 0.000 0.999 259 S CB -0.534 62.666 63.200 -0.001 0.000 0.844 259 S HN 0.717 nan 8.310 nan 0.000 0.459 260 D N 0.940 121.346 120.400 0.011 0.000 2.117 260 D HA -0.027 4.613 4.640 -0.000 0.000 0.197 260 D C 2.202 178.513 176.300 0.019 0.000 0.987 260 D CA 0.853 54.866 54.000 0.022 0.000 0.829 260 D CB -0.149 40.662 40.800 0.019 0.000 0.961 260 D HN 0.308 nan 8.370 nan 0.000 0.460 261 R N 0.190 120.696 120.500 0.010 0.000 2.081 261 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 261 R C 2.409 178.713 176.300 0.007 0.000 1.131 261 R CA 0.706 56.810 56.100 0.006 0.000 0.960 261 R CB -0.268 30.031 30.300 -0.001 0.000 0.856 261 R HN 0.084 nan 8.270 nan 0.000 0.436 262 V N 1.273 121.191 119.914 0.008 0.000 2.323 262 V HA -0.206 3.914 4.120 -0.000 0.000 0.244 262 V C 2.192 178.296 176.094 0.017 0.000 1.041 262 V CA 1.354 63.659 62.300 0.009 0.000 1.025 262 V CB -0.476 31.352 31.823 0.008 0.000 0.656 262 V HN 0.225 nan 8.190 nan 0.000 0.451 263 L N 1.231 122.469 121.223 0.025 0.000 1.990 263 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 263 L C 2.485 179.374 176.870 0.033 0.000 1.072 263 L CA 2.593 57.454 54.840 0.035 0.000 0.755 263 L CB -0.996 41.092 42.059 0.048 0.000 0.889 263 L HN 0.232 nan 8.230 nan 0.000 0.432 264 A N -1.477 121.361 122.820 0.030 0.000 1.908 264 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 264 A C 2.367 179.960 177.584 0.015 0.000 1.181 264 A CA 2.204 54.256 52.037 0.025 0.000 0.627 264 A CB -1.005 18.009 19.000 0.023 0.000 0.818 264 A HN 0.591 nan 8.150 nan 0.000 0.445 265 S N -0.311 115.395 115.700 0.009 0.000 2.368 265 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 265 S C 1.944 176.547 174.600 0.005 0.000 1.029 265 S CA 1.512 59.713 58.200 0.001 0.000 0.988 265 S CB -0.227 62.972 63.200 -0.002 0.000 0.838 265 S HN 0.632 nan 8.310 nan 0.000 0.462 266 K N 0.963 121.372 120.400 0.015 0.000 2.026 266 K HA 0.008 4.328 4.320 -0.000 0.000 0.208 266 K C 2.028 178.642 176.600 0.023 0.000 1.048 266 K CA 1.076 57.377 56.287 0.023 0.000 0.929 266 K CB -0.359 32.158 32.500 0.028 0.000 0.713 266 K HN 0.292 nan 8.250 nan 0.000 0.439 267 L N -0.183 121.054 121.223 0.023 0.000 2.109 267 L HA -0.062 4.277 4.340 -0.000 0.000 0.207 267 L C 2.566 179.439 176.870 0.005 0.000 1.086 267 L CA 1.150 56.004 54.840 0.023 0.000 0.760 267 L CB -0.791 41.290 42.059 0.037 0.000 0.910 267 L HN 0.341 nan 8.230 nan 0.000 0.437 268 G N -0.831 107.966 108.800 -0.004 0.000 2.440 268 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.218 268 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.218 268 G C 1.823 176.686 174.900 -0.061 0.000 1.154 268 G CA 1.091 46.175 45.100 -0.025 0.000 0.767 268 G HN 0.346 nan 8.290 nan 0.000 0.552 269 S N 0.245 115.908 115.700 -0.061 0.000 2.356 269 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 269 S C 2.287 176.810 174.600 -0.127 0.000 1.032 269 S CA 1.937 60.061 58.200 -0.128 0.000 1.005 269 S CB -0.309 62.866 63.200 -0.041 0.000 0.867 269 S HN 0.429 nan 8.310 nan 0.000 0.449 270 E N 1.399 121.602 120.200 0.005 0.000 2.058 270 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 270 E C 2.019 178.628 176.600 0.014 0.000 0.997 270 E CA 1.609 58.043 56.400 0.057 0.000 0.801 270 E CB -0.796 28.930 29.700 0.045 0.000 0.746 270 E HN 0.514 nan 8.360 nan 0.000 0.450 271 A N 0.106 122.912 122.820 -0.023 0.000 1.892 271 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 271 A C 2.546 180.104 177.584 -0.044 0.000 1.188 271 A CA 1.944 53.962 52.037 -0.032 0.000 0.631 271 A CB -0.958 18.022 19.000 -0.033 0.000 0.822 271 A HN 0.220 nan 8.150 nan 0.000 0.447 272 V N -0.386 119.466 119.914 -0.103 0.000 2.343 272 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 272 V C 2.476 178.516 176.094 -0.090 0.000 1.051 272 V CA 2.127 64.347 62.300 -0.133 0.000 1.036 272 V CB -1.047 30.640 31.823 -0.226 0.000 0.654 272 V HN 0.650 nan 8.190 nan 0.000 0.451 273 H N -0.269 118.794 119.070 -0.012 0.000 2.353 273 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 273 H C 2.330 177.647 175.328 -0.018 0.000 1.090 273 H CA 1.538 57.578 56.048 -0.015 0.000 1.327 273 H CB -0.426 29.326 29.762 -0.016 0.000 1.383 273 H HN 0.318 nan 8.280 nan 0.000 0.508 274 L N 0.163 121.443 121.223 0.094 0.000 2.042 274 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 274 L C 2.660 179.544 176.870 0.022 0.000 1.076 274 L CA 0.914 55.774 54.840 0.034 0.000 0.749 274 L CB -0.502 41.559 42.059 0.002 0.000 0.893 274 L HN 0.169 nan 8.230 nan 0.000 0.432 275 L N -0.749 120.485 121.223 0.019 0.000 2.093 275 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 275 L C 2.508 179.392 176.870 0.023 0.000 1.085 275 L CA 1.079 55.928 54.840 0.016 0.000 0.755 275 L CB -0.361 41.705 42.059 0.011 0.000 0.904 275 L HN 0.270 nan 8.230 nan 0.000 0.435 276 L N 0.019 121.265 121.223 0.038 0.000 2.083 276 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 276 L C 2.280 179.169 176.870 0.033 0.000 1.083 276 L CA 1.319 56.187 54.840 0.045 0.000 0.752 276 L CB -0.454 41.657 42.059 0.087 0.000 0.899 276 L HN 0.424 nan 8.230 nan 0.000 0.433 277 E N 0.149 120.367 120.200 0.030 0.000 2.403 277 E HA 0.074 4.424 4.350 -0.000 0.000 0.187 277 E C 1.103 177.705 176.600 0.002 0.000 1.073 277 E CA 0.519 56.925 56.400 0.011 0.000 0.888 277 E CB 0.028 29.730 29.700 0.003 0.000 1.035 277 E HN 0.366 nan 8.360 nan 0.000 0.471 278 G N 1.381 110.184 108.800 0.005 0.000 2.160 278 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.251 278 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.251 278 G C 0.014 174.911 174.900 -0.005 0.000 1.008 278 G CA 0.500 45.599 45.100 -0.001 0.000 0.724 278 G HN 0.243 nan 8.290 nan 0.000 0.514 279 K N -0.147 120.251 120.400 -0.004 0.000 2.090 279 K HA 0.726 5.046 4.320 -0.000 0.000 0.250 279 K C 0.831 177.427 176.600 -0.005 0.000 1.004 279 K CA 0.730 57.010 56.287 -0.011 0.000 0.919 279 K CB 1.410 33.897 32.500 -0.021 0.000 1.045 279 K HN 0.758 nan 8.250 nan 0.000 0.471 280 G N -1.606 107.189 108.800 -0.009 0.000 2.623 280 G HA2 0.452 4.412 3.960 -0.000 0.000 0.290 280 G HA3 0.452 4.412 3.960 -0.000 0.000 0.290 280 G C -0.149 174.743 174.900 -0.013 0.000 1.437 280 G CA -0.257 44.844 45.100 0.002 0.000 0.798 280 G HN 0.791 nan 8.290 nan 0.000 0.488 281 G N -1.286 107.508 108.800 -0.009 0.000 2.198 281 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.260 281 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.260 281 G C 0.151 174.994 174.900 -0.095 0.000 1.025 281 G CA 0.805 45.887 45.100 -0.031 0.000 0.769 281 G HN 0.854 nan 8.290 nan 0.000 0.507 282 L N -0.387 120.766 121.223 -0.116 0.000 2.334 282 L HA 0.830 5.170 4.340 -0.000 0.000 0.273 282 L C 0.506 177.232 176.870 -0.241 0.000 1.013 282 L CA -0.735 54.014 54.840 -0.152 0.000 0.816 282 L CB 2.132 44.124 42.059 -0.112 0.000 1.278 282 L HN 0.282 nan 8.230 nan 0.000 0.431 283 A N 2.009 124.669 122.820 -0.266 0.000 2.318 283 A HA 0.703 5.023 4.320 -0.000 0.000 0.324 283 A C -0.501 177.009 177.584 -0.124 0.000 1.170 283 A CA -0.578 51.244 52.037 -0.358 0.000 0.810 283 A CB 1.506 20.219 19.000 -0.478 0.000 1.198 283 A HN 0.519 nan 8.150 nan 0.000 0.484 284 V N 0.950 120.817 119.914 -0.078 0.000 2.716 284 V HA 1.013 5.133 4.120 -0.000 0.000 0.304 284 V C 0.343 176.482 176.094 0.075 0.000 1.053 284 V CA 0.499 62.803 62.300 0.006 0.000 0.984 284 V CB 1.058 32.880 31.823 -0.000 0.000 1.021 284 V HN 1.725 nan 8.190 nan 0.000 0.467 285 G N 2.946 111.803 108.800 0.095 0.000 2.578 285 G HA2 0.528 4.488 3.960 -0.000 0.000 0.302 285 G HA3 0.528 4.488 3.960 -0.000 0.000 0.302 285 G C -1.759 173.204 174.900 0.104 0.000 1.243 285 G CA -0.761 44.408 45.100 0.115 0.000 0.843 285 G HN 0.705 nan 8.290 nan 0.000 0.486 286 I N 1.232 121.867 120.570 0.107 0.000 2.418 286 I HA 0.517 4.686 4.170 -0.000 0.000 0.287 286 I C -0.571 175.605 176.117 0.098 0.000 1.008 286 I CA -0.567 60.788 61.300 0.091 0.000 1.104 286 I CB 1.095 39.142 38.000 0.078 0.000 1.264 286 I HN 0.545 nan 8.210 nan 0.000 0.438 287 E N 4.464 124.721 120.200 0.096 0.000 2.272 287 E HA 0.360 4.709 4.350 -0.000 0.000 0.269 287 E C -0.538 176.101 176.600 0.065 0.000 0.877 287 E CA -0.726 55.730 56.400 0.093 0.000 0.755 287 E CB 1.595 31.384 29.700 0.148 0.000 1.192 287 E HN 0.542 nan 8.360 nan 0.000 0.422 288 N N 1.477 120.205 118.700 0.048 0.000 2.716 288 N HA -0.274 4.466 4.740 -0.000 0.000 0.250 288 N C 0.603 176.133 175.510 0.032 0.000 1.033 288 N CA 0.442 53.512 53.050 0.034 0.000 0.727 288 N CB -0.829 37.679 38.487 0.035 0.000 0.950 288 N HN 0.951 nan 8.380 nan 0.000 0.541 289 G N -1.219 107.602 108.800 0.035 0.000 2.166 289 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.260 289 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.260 289 G C -0.018 174.901 174.900 0.033 0.000 0.986 289 G CA 1.180 46.300 45.100 0.033 0.000 0.683 289 G HN 0.555 nan 8.290 nan 0.000 0.527 290 K N -0.939 119.484 120.400 0.037 0.000 2.400 290 K HA 0.642 4.962 4.320 -0.000 0.000 0.246 290 K C -0.042 176.582 176.600 0.040 0.000 0.995 290 K CA -1.100 55.207 56.287 0.033 0.000 0.840 290 K CB 2.623 35.137 32.500 0.024 0.000 1.293 290 K HN -0.002 nan 8.250 nan 0.000 0.445 291 V N 2.312 122.246 119.914 0.033 0.000 2.508 291 V HA 0.133 4.253 4.120 -0.000 0.000 0.281 291 V C 0.330 176.437 176.094 0.023 0.000 1.041 291 V CA 0.095 62.416 62.300 0.035 0.000 1.016 291 V CB 0.375 32.217 31.823 0.031 0.000 0.984 291 V HN 0.979 nan 8.190 nan 0.000 0.478 292 T N 1.561 116.135 114.554 0.033 0.000 2.887 292 T HA 0.831 5.181 4.350 -0.000 0.000 0.292 292 T C -0.410 174.273 174.700 -0.027 0.000 1.087 292 T CA -0.553 61.541 62.100 -0.010 0.000 1.009 292 T CB 2.145 71.024 68.868 0.019 0.000 1.203 292 T HN 0.756 nan 8.240 nan 0.000 0.518 293 S N -0.134 115.472 115.700 -0.156 0.000 2.569 293 S HA 0.725 5.195 4.470 -0.000 0.000 0.280 293 S C -1.405 172.945 174.600 -0.416 0.000 1.111 293 S CA -0.957 57.147 58.200 -0.159 0.000 0.887 293 S CB 1.478 64.605 63.200 -0.123 0.000 1.095 293 S HN 0.926 nan 8.310 nan 0.000 0.476 294 H N 0.010 118.976 119.070 -0.172 0.000 2.961 294 H HA 0.366 4.922 4.556 -0.000 0.000 0.371 294 H C -1.280 173.908 175.328 -0.233 0.000 1.190 294 H CA -0.667 55.228 56.048 -0.254 0.000 1.138 294 H CB 1.586 31.086 29.762 -0.437 0.000 1.816 294 H HN 0.650 nan 8.280 nan 0.000 0.551 295 D N 1.802 122.141 120.400 -0.103 0.000 2.493 295 D HA -0.009 4.631 4.640 -0.000 0.000 0.240 295 D C 1.635 177.826 176.300 -0.182 0.000 1.142 295 D CA 0.273 54.200 54.000 -0.123 0.000 0.872 295 D CB 1.195 41.939 40.800 -0.093 0.000 1.173 295 D HN 0.439 nan 8.370 nan 0.000 0.467 296 I N 2.052 122.479 120.570 -0.239 0.000 2.208 296 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 296 I C 2.462 178.210 176.117 -0.615 0.000 1.097 296 I CA 0.701 61.743 61.300 -0.429 0.000 1.363 296 I CB -0.069 37.694 38.000 -0.396 0.000 1.051 296 I HN 0.424 nan 8.210 nan 0.000 0.413 297 L N 0.478 121.511 121.223 -0.316 0.000 2.064 297 L HA -0.328 4.012 4.340 -0.000 0.000 0.216 297 L C 2.123 178.950 176.870 -0.072 0.000 1.077 297 L CA 1.590 56.359 54.840 -0.118 0.000 0.766 297 L CB -0.722 41.345 42.059 0.013 0.000 0.890 297 L HN 0.330 nan 8.230 nan 0.000 0.435 298 D N -0.511 119.834 120.400 -0.092 0.000 2.178 298 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 298 D C 2.123 178.475 176.300 0.086 0.000 0.980 298 D CA 0.950 54.940 54.000 -0.017 0.000 0.842 298 D CB -0.108 40.620 40.800 -0.121 0.000 0.948 298 D HN 0.174 nan 8.370 nan 0.000 0.472 299 L N -0.223 120.983 121.223 -0.028 0.000 2.141 299 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 299 L C 1.843 178.817 176.870 0.172 0.000 1.094 299 L CA 0.903 55.804 54.840 0.103 0.000 0.763 299 L CB -0.492 41.559 42.059 -0.014 0.000 0.908 299 L HN -0.028 nan 8.230 nan 0.000 0.437 300 F N -0.235 119.776 119.950 0.101 0.000 2.451 300 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 300 F C 1.921 177.773 175.800 0.087 0.000 1.101 300 F CA 0.533 58.581 58.000 0.079 0.000 1.436 300 F CB -0.733 38.306 39.000 0.066 0.000 1.074 300 F HN 0.215 nan 8.300 nan 0.000 0.553 301 D N -0.825 119.729 120.400 0.258 0.000 2.360 301 D HA 0.024 4.664 4.640 -0.000 0.000 0.210 301 D C 0.811 177.189 176.300 0.131 0.000 1.047 301 D CA 0.455 54.559 54.000 0.173 0.000 0.854 301 D CB 0.493 41.380 40.800 0.146 0.000 0.936 301 D HN 0.193 nan 8.370 nan 0.000 0.514 302 E N 0.351 120.632 120.200 0.135 0.000 2.316 302 E HA 0.443 4.793 4.350 -0.000 0.000 0.258 302 E C -0.084 176.534 176.600 0.031 0.000 0.952 302 E CA -0.679 55.745 56.400 0.040 0.000 0.818 302 E CB 1.944 31.605 29.700 -0.065 0.000 1.260 302 E HN -0.042 nan 8.360 nan 0.000 0.416 303 S N -0.671 115.013 115.700 -0.028 0.000 2.542 303 S HA 0.335 4.805 4.470 -0.000 0.000 0.293 303 S C -0.526 174.061 174.600 -0.022 0.000 1.089 303 S CA -0.803 57.405 58.200 0.012 0.000 0.961 303 S CB 1.076 64.293 63.200 0.028 0.000 1.062 303 S HN 0.554 nan 8.310 nan 0.000 0.483 304 H N 1.432 120.474 119.070 -0.046 0.000 3.034 304 H HA 0.350 4.906 4.556 -0.000 0.000 0.324 304 H C 0.108 175.425 175.328 -0.017 0.000 1.015 304 H CA 0.604 56.616 56.048 -0.060 0.000 1.429 304 H CB 0.441 30.173 29.762 -0.051 0.000 1.429 304 H HN 0.666 nan 8.280 nan 0.000 0.585 305 R N 3.743 123.882 120.500 -0.602 0.000 2.295 305 R HA 0.424 4.764 4.340 -0.000 0.000 0.324 305 R C -0.130 175.744 176.300 -0.711 0.000 0.968 305 R CA -0.256 55.622 56.100 -0.369 0.000 0.837 305 R CB 1.002 31.175 30.300 -0.213 0.000 1.133 305 R HN 0.828 nan 8.270 nan 0.000 0.450 306 G N 1.134 109.561 108.800 -0.622 0.000 2.522 306 G HA2 0.062 4.022 3.960 -0.000 0.000 0.304 306 G HA3 0.062 4.022 3.960 -0.000 0.000 0.304 306 G C -0.870 173.408 174.900 -1.038 0.000 1.210 306 G CA -0.488 44.182 45.100 -0.716 0.000 0.960 306 G HN 0.638 nan 8.290 nan 0.000 0.497 307 D N -0.437 119.610 120.400 -0.587 0.000 2.558 307 D HA 0.159 4.799 4.640 -0.000 0.000 0.221 307 D C 0.543 176.653 176.300 -0.317 0.000 1.143 307 D CA -0.314 53.461 54.000 -0.374 0.000 1.010 307 D CB -0.295 40.415 40.800 -0.151 0.000 1.068 307 D HN 0.375 nan 8.370 nan 0.000 0.511 308 Y N 0.221 120.525 120.300 0.006 0.000 2.509 308 Y HA -0.058 4.492 4.550 -0.000 0.000 0.293 308 Y C 1.931 177.837 175.900 0.011 0.000 1.133 308 Y CA 0.074 58.181 58.100 0.011 0.000 1.283 308 Y CB 0.144 38.608 38.460 0.007 0.000 1.001 308 Y HN 0.256 nan 8.280 nan 0.000 0.555 309 D N 0.587 121.043 120.400 0.092 0.000 2.265 309 D HA -0.161 4.479 4.640 -0.000 0.000 0.208 309 D C 1.970 178.298 176.300 0.047 0.000 0.977 309 D CA 0.965 55.001 54.000 0.060 0.000 0.871 309 D CB -0.073 40.744 40.800 0.029 0.000 0.925 309 D HN 0.423 nan 8.370 nan 0.000 0.485 310 L N 0.331 121.577 121.223 0.038 0.000 2.131 310 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 310 L C 2.509 179.405 176.870 0.043 0.000 1.092 310 L CA 0.529 55.387 54.840 0.032 0.000 0.759 310 L CB -0.292 41.781 42.059 0.023 0.000 0.903 310 L HN 0.067 nan 8.230 nan 0.000 0.435 311 L N -0.425 120.839 121.223 0.068 0.000 2.046 311 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 311 L C 2.586 179.484 176.870 0.047 0.000 1.077 311 L CA 1.459 56.337 54.840 0.063 0.000 0.747 311 L CB -0.460 41.651 42.059 0.087 0.000 0.896 311 L HN 0.192 nan 8.230 nan 0.000 0.432 312 K N -0.206 120.222 120.400 0.048 0.000 2.057 312 K HA -0.194 4.125 4.320 -0.000 0.000 0.206 312 K C 1.989 178.605 176.600 0.027 0.000 1.050 312 K CA 1.126 57.435 56.287 0.035 0.000 0.935 312 K CB -0.329 32.193 32.500 0.036 0.000 0.715 312 K HN 0.044 nan 8.250 nan 0.000 0.439 313 L N 2.078 123.317 121.223 0.026 0.000 1.989 313 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 313 L C 1.855 178.735 176.870 0.017 0.000 1.071 313 L CA 1.839 56.690 54.840 0.019 0.000 0.749 313 L CB -0.744 41.324 42.059 0.016 0.000 0.890 313 L HN 0.265 nan 8.230 nan 0.000 0.431 314 N N -0.684 118.027 118.700 0.018 0.000 2.289 314 N HA -0.193 4.546 4.740 -0.000 0.000 0.184 314 N C 1.763 177.282 175.510 0.014 0.000 1.016 314 N CA 1.005 54.063 53.050 0.015 0.000 0.872 314 N CB 0.042 38.537 38.487 0.013 0.000 0.973 314 N HN 0.537 nan 8.380 nan 0.000 0.433 315 A N 1.072 123.903 122.820 0.018 0.000 1.948 315 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 315 A C 1.749 179.341 177.584 0.014 0.000 1.177 315 A CA 1.791 53.838 52.037 0.017 0.000 0.636 315 A CB -0.362 18.650 19.000 0.020 0.000 0.815 315 A HN 0.319 nan 8.150 nan 0.000 0.449 316 D N -0.272 120.136 120.400 0.014 0.000 2.137 316 D HA -0.004 4.636 4.640 -0.000 0.000 0.202 316 D C 1.939 178.246 176.300 0.011 0.000 0.970 316 D CA 0.839 54.846 54.000 0.012 0.000 0.837 316 D CB -0.298 40.509 40.800 0.012 0.000 0.981 316 D HN 0.465 nan 8.370 nan 0.000 0.475 317 L N 0.900 122.129 121.223 0.011 0.000 2.217 317 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 317 L C 0.945 177.822 176.870 0.011 0.000 1.107 317 L CA 0.439 55.285 54.840 0.011 0.000 0.783 317 L CB -0.436 41.630 42.059 0.011 0.000 0.919 317 L HN -0.058 nan 8.230 nan 0.000 0.442 318 S N 1.108 116.813 115.700 0.009 0.000 2.416 318 S HA 0.451 4.921 4.470 -0.000 0.000 0.302 318 S C 0.050 174.650 174.600 -0.000 0.000 1.120 318 S CA -0.779 57.424 58.200 0.004 0.000 1.067 318 S CB 0.732 63.933 63.200 0.001 0.000 1.057 318 S HN 0.153 nan 8.310 nan 0.000 0.518 319 R N 0.000 120.498 120.500 -0.004 0.000 2.786 319 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 319 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 319 R CB 0.000 30.302 30.300 0.003 0.000 0.687 319 R HN 0.000 nan 8.270 nan 0.000 0.535