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 2af4_1_D DATA FIRST_RESID 2 DATA SEQUENCE VTFLEKISER AKKLNKTIAL PETEDIRTLQ AAAKILERGI ADIVLVGNEA DATA SEQUENCE DIKALAGDLD LSKAKIVDPK TYEKKDEYIN AFYELRKHKG ITLENAAEIM DATA SEQUENCE SDYVYFAVMM AKLGEVDGVV SGAAHSSSDT LRPAVQIVKT AKGAALASAF DATA SEQUENCE FIISVPDXEY GSDGTFLFAD SGMVEMPSVE DVANIAVISA KTFELLVQDV DATA SEQUENCE PKVAMLSYST KGSAKSKLTE ATIASTKLAQ ELAPDIAIDG ELQVDAAIVP DATA SEQUENCE KVAASKAPGS PVAGKANVFI FPDLNCGNIA YKIAQRLAKA EAYGPITQGL DATA SEQUENCE AKPINDLSRG CSDEDIVGAV AITCVQAAAQ D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.119 176.094 0.041 0.000 1.182 2 V CA 0.000 62.319 62.300 0.032 0.000 1.235 2 V CB 0.000 31.844 31.823 0.035 0.000 1.184 3 T N 3.377 117.969 114.554 0.063 0.000 2.010 3 T HA -0.051 4.299 4.350 -0.000 0.000 0.643 3 T C -0.164 174.572 174.700 0.059 0.000 1.080 3 T CA 0.014 62.178 62.100 0.107 0.000 2.931 3 T CB -0.434 68.501 68.868 0.110 0.000 1.967 3 T HN 1.243 nan 8.240 nan 0.000 0.413 4 F N 3.142 123.067 119.950 -0.041 0.000 2.091 4 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 4 F C 1.805 177.443 175.800 -0.270 0.000 1.103 4 F CA 2.062 59.951 58.000 -0.185 0.000 1.228 4 F CB -0.102 38.724 39.000 -0.291 0.000 0.984 4 F HN 0.590 nan 8.300 nan 0.000 0.477 5 L N 0.469 121.459 121.223 -0.390 0.000 2.240 5 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 5 L C 2.160 178.869 176.870 -0.269 0.000 1.106 5 L CA 1.575 56.166 54.840 -0.414 0.000 0.793 5 L CB -0.732 41.228 42.059 -0.164 0.000 0.927 5 L HN 0.208 nan 8.230 nan 0.000 0.446 6 E N -0.714 119.388 120.200 -0.163 0.000 2.107 6 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 6 E C 2.001 178.506 176.600 -0.160 0.000 0.982 6 E CA 0.998 57.328 56.400 -0.117 0.000 0.809 6 E CB -0.035 29.632 29.700 -0.055 0.000 0.756 6 E HN 0.492 nan 8.360 nan 0.000 0.459 7 K N 0.693 120.969 120.400 -0.208 0.000 2.026 7 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 7 K C 2.168 178.597 176.600 -0.285 0.000 1.048 7 K CA 0.895 57.051 56.287 -0.218 0.000 0.929 7 K CB -0.025 32.344 32.500 -0.218 0.000 0.713 7 K HN 0.057 nan 8.250 nan 0.000 0.439 8 I N 1.865 122.160 120.570 -0.458 0.000 2.163 8 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 8 I C 2.449 178.412 176.117 -0.257 0.000 1.085 8 I CA 1.755 62.786 61.300 -0.447 0.000 1.347 8 I CB -1.127 36.455 38.000 -0.697 0.000 1.044 8 I HN 0.210 nan 8.210 nan 0.000 0.408 9 S N -0.152 115.419 115.700 -0.215 0.000 2.453 9 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 9 S C 1.750 176.287 174.600 -0.103 0.000 1.005 9 S CA 0.735 58.856 58.200 -0.132 0.000 0.949 9 S CB -0.224 62.914 63.200 -0.103 0.000 0.774 9 S HN 0.350 nan 8.310 nan 0.000 0.510 10 E N 1.421 121.554 120.200 -0.112 0.000 2.358 10 E HA 0.105 4.454 4.350 -0.000 0.000 0.195 10 E C 2.077 178.628 176.600 -0.083 0.000 1.010 10 E CA 0.541 56.890 56.400 -0.085 0.000 0.856 10 E CB 0.007 29.660 29.700 -0.079 0.000 0.795 10 E HN 0.571 nan 8.360 nan 0.000 0.504 11 R N -0.703 119.734 120.500 -0.104 0.000 2.112 11 R HA 0.216 4.555 4.340 -0.000 0.000 0.216 11 R C 2.273 178.529 176.300 -0.074 0.000 1.080 11 R CA 0.802 56.849 56.100 -0.089 0.000 0.996 11 R CB -0.133 30.102 30.300 -0.107 0.000 0.902 11 R HN 0.112 nan 8.270 nan 0.000 0.449 12 A N 1.865 124.636 122.820 -0.081 0.000 1.940 12 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 12 A C 1.815 179.371 177.584 -0.047 0.000 1.176 12 A CA 1.438 53.438 52.037 -0.062 0.000 0.631 12 A CB -0.303 18.658 19.000 -0.065 0.000 0.814 12 A HN 0.185 nan 8.150 nan 0.000 0.446 13 K N -0.358 120.013 120.400 -0.049 0.000 2.211 13 K HA -0.135 4.184 4.320 -0.000 0.000 0.204 13 K C 1.600 178.181 176.600 -0.032 0.000 1.047 13 K CA 1.518 57.783 56.287 -0.037 0.000 0.935 13 K CB -0.083 32.394 32.500 -0.038 0.000 0.728 13 K HN 0.466 nan 8.250 nan 0.000 0.452 14 K N 0.057 120.436 120.400 -0.035 0.000 2.352 14 K HA 0.093 4.413 4.320 -0.000 0.000 0.194 14 K C 1.698 178.282 176.600 -0.026 0.000 1.038 14 K CA 0.220 56.489 56.287 -0.029 0.000 1.023 14 K CB 0.358 32.838 32.500 -0.033 0.000 0.840 14 K HN 0.082 nan 8.250 nan 0.000 0.519 15 L N 0.786 121.993 121.223 -0.028 0.000 2.341 15 L HA -0.005 4.335 4.340 -0.000 0.000 0.214 15 L C -0.269 176.591 176.870 -0.017 0.000 1.115 15 L CA 0.418 55.244 54.840 -0.023 0.000 0.820 15 L CB -0.631 41.412 42.059 -0.027 0.000 0.944 15 L HN 0.297 nan 8.230 nan 0.000 0.452 16 N N -0.130 118.561 118.700 -0.016 0.000 2.727 16 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 16 N C -0.556 174.949 175.510 -0.007 0.000 1.048 16 N CA 0.210 53.254 53.050 -0.011 0.000 0.714 16 N CB -0.646 37.836 38.487 -0.008 0.000 0.959 16 N HN 0.198 nan 8.380 nan 0.000 0.544 17 K N 0.586 120.980 120.400 -0.009 0.000 2.107 17 K HA 0.393 4.713 4.320 -0.000 0.000 0.251 17 K C 0.447 177.045 176.600 -0.003 0.000 1.012 17 K CA 0.009 56.293 56.287 -0.005 0.000 0.920 17 K CB 0.870 33.366 32.500 -0.008 0.000 1.033 17 K HN -0.009 nan 8.250 nan 0.000 0.478 18 T N 1.718 116.273 114.554 0.002 0.000 2.792 18 T HA 0.517 4.867 4.350 -0.000 0.000 0.280 18 T C -0.155 174.548 174.700 0.005 0.000 0.990 18 T CA -0.563 61.540 62.100 0.005 0.000 0.960 18 T CB 0.660 69.535 68.868 0.011 0.000 0.939 18 T HN 0.218 nan 8.240 nan 0.000 0.439 19 I N 2.565 123.137 120.570 0.004 0.000 2.530 19 I HA 0.622 4.792 4.170 -0.000 0.000 0.297 19 I C 0.262 176.383 176.117 0.007 0.000 1.011 19 I CA -0.725 60.578 61.300 0.005 0.000 1.107 19 I CB 1.713 39.714 38.000 0.002 0.000 1.285 19 I HN 0.748 nan 8.210 nan 0.000 0.436 20 A N 6.950 129.778 122.820 0.012 0.000 2.328 20 A HA 0.733 5.053 4.320 -0.000 0.000 0.284 20 A C -0.660 176.938 177.584 0.023 0.000 1.160 20 A CA -0.278 51.770 52.037 0.017 0.000 0.818 20 A CB 0.098 19.116 19.000 0.029 0.000 1.087 20 A HN 0.676 nan 8.150 nan 0.000 0.504 21 L N 5.188 126.424 121.223 0.021 0.000 2.324 21 L HA 0.348 4.688 4.340 -0.000 0.000 0.274 21 L C -1.550 175.350 176.870 0.050 0.000 1.012 21 L CA -1.569 53.291 54.840 0.032 0.000 0.859 21 L CB 2.421 44.492 42.059 0.020 0.000 1.224 21 L HN 0.614 nan 8.230 nan 0.000 0.429 22 P HA -0.064 nan 4.420 nan 0.000 0.231 22 P C 0.233 177.668 177.300 0.226 0.000 1.168 22 P CA 0.636 63.840 63.100 0.173 0.000 0.779 22 P CB 0.420 32.250 31.700 0.216 0.000 0.844 23 E N 0.524 120.818 120.200 0.157 0.000 2.261 23 E HA 0.069 4.419 4.350 -0.000 0.000 0.308 23 E C 0.692 177.352 176.600 0.101 0.000 1.400 23 E CA 0.017 56.505 56.400 0.148 0.000 1.542 23 E CB -0.276 29.494 29.700 0.116 0.000 1.369 23 E HN 0.276 nan 8.360 nan 0.000 0.493 24 T N -2.449 112.168 114.554 0.105 0.000 3.148 24 T HA 0.017 4.367 4.350 -0.000 0.000 0.253 24 T C 1.042 175.768 174.700 0.043 0.000 1.134 24 T CA 0.167 62.287 62.100 0.034 0.000 1.051 24 T CB 0.071 68.908 68.868 -0.051 0.000 0.959 24 T HN 0.201 nan 8.240 nan 0.000 0.525 25 E N 1.109 121.358 120.200 0.083 0.000 2.463 25 E HA 0.122 4.472 4.350 -0.000 0.000 0.193 25 E C -0.084 176.537 176.600 0.035 0.000 1.041 25 E CA -0.188 56.248 56.400 0.060 0.000 0.879 25 E CB 0.328 30.076 29.700 0.081 0.000 0.997 25 E HN 0.520 nan 8.360 nan 0.000 0.478 26 D N 0.557 120.979 120.400 0.036 0.000 2.256 26 D HA 0.159 4.798 4.640 -0.000 0.000 0.246 26 D C 1.082 177.395 176.300 0.021 0.000 1.042 26 D CA -0.426 53.590 54.000 0.026 0.000 0.841 26 D CB 1.528 42.346 40.800 0.031 0.000 1.223 26 D HN -0.096 nan 8.370 nan 0.000 0.470 27 I N 3.265 123.844 120.570 0.016 0.000 2.113 27 I HA -0.307 3.863 4.170 -0.000 0.000 0.238 27 I C 2.356 178.481 176.117 0.013 0.000 1.070 27 I CA 0.870 62.177 61.300 0.012 0.000 1.332 27 I CB -0.304 37.702 38.000 0.009 0.000 1.044 27 I HN 0.405 nan 8.210 nan 0.000 0.402 28 R N 0.937 121.446 120.500 0.015 0.000 2.154 28 R HA -0.148 4.191 4.340 -0.000 0.000 0.248 28 R C 2.044 178.354 176.300 0.017 0.000 1.155 28 R CA 1.928 58.038 56.100 0.016 0.000 0.979 28 R CB -1.500 28.811 30.300 0.019 0.000 0.869 28 R HN 0.340 nan 8.270 nan 0.000 0.452 29 T N 1.821 116.386 114.554 0.020 0.000 2.746 29 T HA -0.006 4.343 4.350 -0.000 0.000 0.267 29 T C 1.863 176.570 174.700 0.012 0.000 1.039 29 T CA 1.152 63.264 62.100 0.020 0.000 1.142 29 T CB -0.119 68.766 68.868 0.029 0.000 0.866 29 T HN 0.156 nan 8.240 nan 0.000 0.444 30 L N 0.564 121.792 121.223 0.009 0.000 2.109 30 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 30 L C 2.849 179.721 176.870 0.002 0.000 1.086 30 L CA 1.133 55.975 54.840 0.003 0.000 0.760 30 L CB -0.715 41.344 42.059 0.000 0.000 0.910 30 L HN 0.276 nan 8.230 nan 0.000 0.437 31 Q N 0.226 120.029 119.800 0.005 0.000 2.135 31 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 31 Q C 2.437 178.440 176.000 0.005 0.000 0.981 31 Q CA 1.761 57.567 55.803 0.005 0.000 0.856 31 Q CB -0.226 28.516 28.738 0.007 0.000 0.902 31 Q HN 0.569 nan 8.270 nan 0.000 0.425 32 A N 1.173 123.997 122.820 0.007 0.000 1.832 32 A HA -0.136 4.183 4.320 -0.000 0.000 0.214 32 A C 2.350 179.935 177.584 0.002 0.000 1.200 32 A CA 1.589 53.630 52.037 0.006 0.000 0.610 32 A CB -1.221 17.785 19.000 0.010 0.000 0.842 32 A HN 0.406 nan 8.150 nan 0.000 0.444 33 A N -0.107 122.714 122.820 0.002 0.000 1.909 33 A HA -0.112 4.208 4.320 -0.000 0.000 0.221 33 A C 2.536 180.118 177.584 -0.003 0.000 1.223 33 A CA 3.300 55.336 52.037 -0.002 0.000 0.658 33 A CB -1.320 17.677 19.000 -0.004 0.000 0.831 33 A HN 1.342 nan 8.150 nan 0.000 0.462 34 A N -1.206 121.613 122.820 -0.002 0.000 1.969 34 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 34 A C 2.113 179.696 177.584 -0.003 0.000 1.169 34 A CA 1.767 53.803 52.037 -0.003 0.000 0.635 34 A CB -0.358 18.641 19.000 -0.003 0.000 0.810 34 A HN 0.599 nan 8.150 nan 0.000 0.445 35 K N -0.423 119.976 120.400 -0.002 0.000 2.031 35 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 35 K C 1.763 178.360 176.600 -0.005 0.000 1.049 35 K CA 1.343 57.628 56.287 -0.003 0.000 0.939 35 K CB -0.351 32.149 32.500 -0.000 0.000 0.717 35 K HN 0.477 nan 8.250 nan 0.000 0.438 36 I N 1.343 121.910 120.570 -0.005 0.000 2.194 36 I HA -0.340 3.830 4.170 -0.000 0.000 0.246 36 I C 2.059 178.170 176.117 -0.009 0.000 1.093 36 I CA 1.475 62.770 61.300 -0.008 0.000 1.355 36 I CB -0.258 37.738 38.000 -0.007 0.000 1.046 36 I HN 0.120 nan 8.210 nan 0.000 0.413 37 L N -0.375 120.843 121.223 -0.007 0.000 2.179 37 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 37 L C 2.549 179.415 176.870 -0.007 0.000 1.096 37 L CA 0.844 55.680 54.840 -0.007 0.000 0.779 37 L CB -0.596 41.460 42.059 -0.005 0.000 0.922 37 L HN 0.208 nan 8.230 nan 0.000 0.443 38 E N 1.017 121.213 120.200 -0.007 0.000 2.204 38 E HA -0.167 4.182 4.350 -0.000 0.000 0.194 38 E C 2.011 178.605 176.600 -0.009 0.000 0.989 38 E CA 1.048 57.444 56.400 -0.007 0.000 0.824 38 E CB 0.240 29.937 29.700 -0.005 0.000 0.756 38 E HN 0.481 nan 8.360 nan 0.000 0.477 39 R N -1.463 119.031 120.500 -0.011 0.000 2.290 39 R HA 0.136 4.476 4.340 -0.000 0.000 0.197 39 R C 1.295 177.585 176.300 -0.016 0.000 0.913 39 R CA 0.558 56.650 56.100 -0.014 0.000 1.040 39 R CB 0.516 30.806 30.300 -0.016 0.000 0.992 39 R HN 0.160 nan 8.270 nan 0.000 0.500 40 G N 1.354 110.146 108.800 -0.015 0.000 2.176 40 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.252 40 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.252 40 G C 0.656 175.544 174.900 -0.019 0.000 1.024 40 G CA 0.203 45.294 45.100 -0.015 0.000 0.755 40 G HN 0.306 nan 8.290 nan 0.000 0.507 41 I N -0.035 120.522 120.570 -0.021 0.000 2.353 41 I HA 0.295 4.465 4.170 -0.000 0.000 0.248 41 I C 1.504 177.607 176.117 -0.023 0.000 1.119 41 I CA 1.544 62.828 61.300 -0.026 0.000 1.417 41 I CB -0.100 37.883 38.000 -0.028 0.000 1.078 41 I HN 0.679 nan 8.210 nan 0.000 0.421 42 A N -0.179 122.632 122.820 -0.016 0.000 2.594 42 A HA 0.348 4.668 4.320 -0.000 0.000 0.296 42 A C -1.321 176.258 177.584 -0.007 0.000 1.056 42 A CA -0.814 51.216 52.037 -0.012 0.000 0.693 42 A CB 0.886 19.879 19.000 -0.011 0.000 1.278 42 A HN -0.044 nan 8.150 nan 0.000 0.408 43 D N 0.155 120.552 120.400 -0.004 0.000 2.357 43 D HA 0.560 5.200 4.640 -0.000 0.000 0.242 43 D C -0.564 175.736 176.300 -0.000 0.000 1.153 43 D CA 0.728 54.728 54.000 -0.001 0.000 0.918 43 D CB 1.473 42.276 40.800 0.003 0.000 1.181 43 D HN 0.454 nan 8.370 nan 0.000 0.435 44 I N 0.418 120.988 120.570 0.000 0.000 2.752 44 I HA 0.144 4.313 4.170 -0.000 0.000 0.295 44 I C -1.240 174.875 176.117 -0.003 0.000 1.219 44 I CA -0.730 60.570 61.300 -0.001 0.000 1.030 44 I CB 2.404 40.402 38.000 -0.003 0.000 1.259 44 I HN -0.023 nan 8.210 nan 0.000 0.423 45 V N 6.813 126.724 119.914 -0.005 0.000 2.409 45 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 45 V C -0.178 175.901 176.094 -0.026 0.000 1.020 45 V CA -0.619 61.671 62.300 -0.016 0.000 0.848 45 V CB 1.560 33.373 31.823 -0.018 0.000 0.990 45 V HN 0.411 nan 8.190 nan 0.000 0.430 46 L N 5.466 126.663 121.223 -0.043 0.000 2.302 46 L HA 0.374 4.714 4.340 -0.000 0.000 0.285 46 L C -0.166 176.634 176.870 -0.116 0.000 1.090 46 L CA -0.466 54.337 54.840 -0.062 0.000 0.866 46 L CB 0.823 42.845 42.059 -0.062 0.000 1.244 46 L HN 0.381 nan 8.230 nan 0.000 0.435 47 V N 3.557 123.406 119.914 -0.107 0.000 2.439 47 V HA 0.619 4.739 4.120 -0.000 0.000 0.271 47 V C 0.893 176.725 176.094 -0.438 0.000 1.040 47 V CA 0.414 62.601 62.300 -0.187 0.000 1.002 47 V CB 0.320 32.137 31.823 -0.009 0.000 1.000 47 V HN 1.011 nan 8.190 nan 0.000 0.477 48 G N 4.590 112.974 108.800 -0.694 0.000 2.435 48 G HA2 0.221 4.181 3.960 -0.000 0.000 0.228 48 G HA3 0.221 4.181 3.960 -0.000 0.000 0.228 48 G C -1.346 173.157 174.900 -0.662 0.000 1.198 48 G CA -0.611 43.861 45.100 -1.048 0.000 0.948 48 G HN 0.600 nan 8.290 nan 0.000 0.487 49 N N -0.290 118.188 118.700 -0.371 0.000 2.410 49 N HA 0.336 5.076 4.740 -0.000 0.000 0.287 49 N C 0.748 176.191 175.510 -0.112 0.000 1.044 49 N CA -0.409 52.531 53.050 -0.183 0.000 0.881 49 N CB 2.017 40.455 38.487 -0.082 0.000 1.405 49 N HN 0.504 nan 8.380 nan 0.000 0.490 50 E N 1.856 122.002 120.200 -0.090 0.000 2.051 50 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 50 E C 1.676 178.251 176.600 -0.042 0.000 0.991 50 E CA 1.397 57.760 56.400 -0.061 0.000 0.799 50 E CB -0.033 29.638 29.700 -0.048 0.000 0.748 50 E HN 0.704 nan 8.360 nan 0.000 0.449 51 A N 1.819 124.618 122.820 -0.035 0.000 1.883 51 A HA -0.259 4.060 4.320 -0.000 0.000 0.217 51 A C 1.693 179.266 177.584 -0.019 0.000 1.186 51 A CA 2.189 54.213 52.037 -0.023 0.000 0.624 51 A CB -0.611 18.378 19.000 -0.018 0.000 0.822 51 A HN 0.134 nan 8.150 nan 0.000 0.444 52 D N -0.200 120.188 120.400 -0.019 0.000 2.097 52 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 52 D C 1.696 177.987 176.300 -0.014 0.000 0.989 52 D CA 1.455 55.450 54.000 -0.009 0.000 0.827 52 D CB -0.259 40.544 40.800 0.005 0.000 0.966 52 D HN 0.501 nan 8.370 nan 0.000 0.456 53 I N 0.522 121.075 120.570 -0.029 0.000 2.493 53 I HA -0.205 3.964 4.170 -0.000 0.000 0.254 53 I C 2.318 178.422 176.117 -0.021 0.000 1.160 53 I CA 0.673 61.956 61.300 -0.029 0.000 1.445 53 I CB -0.159 37.813 38.000 -0.048 0.000 1.086 53 I HN -0.029 nan 8.210 nan 0.000 0.433 54 K N 1.907 122.295 120.400 -0.021 0.000 2.020 54 K HA -0.170 4.150 4.320 -0.000 0.000 0.212 54 K C 1.749 178.343 176.600 -0.011 0.000 1.050 54 K CA 2.101 58.379 56.287 -0.015 0.000 0.929 54 K CB -0.207 32.284 32.500 -0.015 0.000 0.714 54 K HN 0.326 nan 8.250 nan 0.000 0.443 55 A N 0.376 123.191 122.820 -0.009 0.000 2.327 55 A HA 0.137 4.457 4.320 -0.000 0.000 0.228 55 A C 1.330 178.912 177.584 -0.004 0.000 1.275 55 A CA 0.071 52.105 52.037 -0.006 0.000 0.875 55 A CB 0.041 19.038 19.000 -0.005 0.000 0.925 55 A HN 0.203 nan 8.150 nan 0.000 0.493 56 L N -1.366 119.855 121.223 -0.005 0.000 2.519 56 L HA 0.363 4.702 4.340 -0.000 0.000 0.194 56 L C 1.570 178.438 176.870 -0.003 0.000 1.072 56 L CA 1.014 55.853 54.840 -0.002 0.000 0.845 56 L CB -1.087 40.971 42.059 -0.001 0.000 1.138 56 L HN 0.238 nan 8.230 nan 0.000 0.487 57 A N 0.251 123.067 122.820 -0.006 0.000 2.545 57 A HA 0.505 4.825 4.320 -0.000 0.000 0.297 57 A C 1.132 178.713 177.584 -0.006 0.000 1.340 57 A CA 0.525 52.558 52.037 -0.006 0.000 1.016 57 A CB -0.763 18.231 19.000 -0.010 0.000 1.122 57 A HN 0.368 nan 8.150 nan 0.000 0.537 58 G N 0.989 109.787 108.800 -0.004 0.000 2.542 58 G HA2 0.044 4.004 3.960 -0.000 0.000 0.211 58 G HA3 0.044 4.004 3.960 -0.000 0.000 0.211 58 G C 0.543 175.441 174.900 -0.003 0.000 1.702 58 G CA 0.479 45.577 45.100 -0.003 0.000 0.935 58 G HN 0.543 nan 8.290 nan 0.000 0.509 59 D N 0.196 120.595 120.400 -0.002 0.000 2.395 59 D HA 0.207 4.847 4.640 -0.000 0.000 0.250 59 D C 0.265 176.564 176.300 -0.002 0.000 1.203 59 D CA -0.003 53.995 54.000 -0.002 0.000 0.872 59 D CB -0.362 40.437 40.800 -0.001 0.000 0.941 59 D HN -0.020 nan 8.370 nan 0.000 0.504 60 L N -0.194 121.028 121.223 -0.003 0.000 2.334 60 L HA 0.362 4.702 4.340 -0.000 0.000 0.273 60 L C -0.199 176.669 176.870 -0.004 0.000 1.013 60 L CA -1.001 53.837 54.840 -0.003 0.000 0.816 60 L CB 1.850 43.907 42.059 -0.003 0.000 1.278 60 L HN -0.238 nan 8.230 nan 0.000 0.431 61 D N 2.711 123.109 120.400 -0.004 0.000 2.467 61 D HA 0.278 4.918 4.640 -0.000 0.000 0.220 61 D C 0.120 176.417 176.300 -0.006 0.000 1.103 61 D CA -0.141 53.856 54.000 -0.005 0.000 0.886 61 D CB 0.701 41.498 40.800 -0.004 0.000 1.025 61 D HN 0.333 nan 8.370 nan 0.000 0.514 62 L N 2.612 123.830 121.223 -0.008 0.000 2.791 62 L HA 0.151 4.490 4.340 -0.000 0.000 0.239 62 L C 1.980 178.845 176.870 -0.009 0.000 1.203 62 L CA -0.263 54.571 54.840 -0.009 0.000 1.002 62 L CB 0.024 42.075 42.059 -0.013 0.000 1.295 62 L HN 0.269 nan 8.230 nan 0.000 0.504 63 S N 1.004 116.700 115.700 -0.007 0.000 2.348 63 S HA -0.186 4.284 4.470 -0.000 0.000 0.221 63 S C 2.033 176.630 174.600 -0.004 0.000 1.033 63 S CA 1.533 59.729 58.200 -0.005 0.000 1.010 63 S CB 0.135 63.333 63.200 -0.004 0.000 0.891 63 S HN 0.268 nan 8.310 nan 0.000 0.442 64 K N 1.838 122.236 120.400 -0.003 0.000 2.218 64 K HA 0.152 4.472 4.320 -0.000 0.000 0.205 64 K C 0.744 177.343 176.600 -0.001 0.000 1.046 64 K CA 0.885 57.171 56.287 -0.001 0.000 0.933 64 K CB -0.808 31.691 32.500 -0.002 0.000 0.728 64 K HN 0.476 nan 8.250 nan 0.000 0.454 65 A N 1.076 123.894 122.820 -0.004 0.000 2.354 65 A HA 0.251 4.571 4.320 -0.000 0.000 0.269 65 A C -0.127 177.454 177.584 -0.005 0.000 1.109 65 A CA -0.449 51.584 52.037 -0.005 0.000 0.800 65 A CB 0.244 19.238 19.000 -0.010 0.000 1.045 65 A HN 0.191 nan 8.150 nan 0.000 0.489 66 K N 1.534 121.932 120.400 -0.003 0.000 2.185 66 K HA 0.537 4.856 4.320 -0.000 0.000 0.271 66 K C -1.018 175.570 176.600 -0.020 0.000 1.013 66 K CA -0.086 56.200 56.287 -0.000 0.000 0.943 66 K CB 0.361 32.870 32.500 0.013 0.000 0.998 66 K HN 0.582 nan 8.250 nan 0.000 0.468 67 I N 3.878 124.435 120.570 -0.022 0.000 2.436 67 I HA 0.293 4.462 4.170 -0.000 0.000 0.289 67 I C -1.053 175.030 176.117 -0.056 0.000 1.010 67 I CA -1.264 60.003 61.300 -0.055 0.000 1.098 67 I CB 1.971 39.935 38.000 -0.060 0.000 1.266 67 I HN 0.252 nan 8.210 nan 0.000 0.434 68 V N 4.519 124.361 119.914 -0.121 0.000 2.487 68 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 68 V C -0.697 175.237 176.094 -0.267 0.000 1.028 68 V CA -0.491 61.708 62.300 -0.169 0.000 0.860 68 V CB 2.192 33.822 31.823 -0.321 0.000 0.991 68 V HN 0.658 nan 8.190 nan 0.000 0.427 69 D N 6.086 126.350 120.400 -0.227 0.000 2.414 69 D HA 0.381 5.021 4.640 -0.000 0.000 0.232 69 D C -1.812 174.216 176.300 -0.454 0.000 1.070 69 D CA -1.904 51.907 54.000 -0.315 0.000 0.839 69 D CB 2.820 43.509 40.800 -0.186 0.000 1.079 69 D HN 0.146 nan 8.370 nan 0.000 0.521 70 P HA -0.218 nan 4.420 nan 0.000 0.217 70 P C 0.899 177.890 177.300 -0.514 0.000 1.158 70 P CA 1.978 64.272 63.100 -1.343 0.000 0.887 70 P CB 0.136 31.302 31.700 -0.891 0.000 0.792 71 K N -1.325 118.925 120.400 -0.249 0.000 2.487 71 K HA 0.063 4.383 4.320 -0.000 0.000 0.192 71 K C 1.298 177.859 176.600 -0.065 0.000 1.027 71 K CA 1.296 57.522 56.287 -0.103 0.000 1.054 71 K CB -0.515 31.950 32.500 -0.058 0.000 0.824 71 K HN 0.228 nan 8.250 nan 0.000 0.510 72 T N -3.170 111.340 114.554 -0.074 0.000 3.232 72 T HA 0.020 4.370 4.350 -0.000 0.000 0.259 72 T C 0.437 175.142 174.700 0.008 0.000 0.987 72 T CA -0.499 61.583 62.100 -0.029 0.000 1.096 72 T CB -0.846 68.003 68.868 -0.033 0.000 1.131 72 T HN 0.230 nan 8.240 nan 0.000 0.445 73 Y N 2.817 123.043 120.300 -0.122 0.000 3.202 73 Y HA -0.149 4.401 4.550 -0.000 0.000 0.360 73 Y C 1.502 177.402 175.900 0.000 0.000 1.233 73 Y CA 0.929 58.989 58.100 -0.067 0.000 1.577 73 Y CB 0.428 38.833 38.460 -0.091 0.000 1.129 73 Y HN 0.466 nan 8.280 nan 0.000 0.617 74 E N 2.717 122.470 120.200 -0.744 0.000 2.478 74 E HA -0.114 4.235 4.350 -0.000 0.000 0.198 74 E C 0.480 176.871 176.600 -0.348 0.000 1.046 74 E CA 0.656 56.791 56.400 -0.441 0.000 0.870 74 E CB 0.218 29.714 29.700 -0.340 0.000 0.818 74 E HN 0.438 nan 8.360 nan 0.000 0.527 75 K N 0.165 120.294 120.400 -0.452 0.000 2.514 75 K HA 0.063 4.382 4.320 -0.000 0.000 0.207 75 K C 0.957 177.739 176.600 0.303 0.000 1.035 75 K CA -0.101 56.212 56.287 0.043 0.000 1.113 75 K CB 0.501 33.157 32.500 0.259 0.000 0.846 75 K HN 0.037 nan 8.250 nan 0.000 0.491 76 K N 1.762 122.316 120.400 0.256 0.000 2.032 76 K HA -0.232 4.088 4.320 -0.000 0.000 0.218 76 K C 0.744 177.540 176.600 0.327 0.000 1.054 76 K CA 2.180 58.678 56.287 0.350 0.000 0.941 76 K CB 0.117 32.734 32.500 0.196 0.000 0.720 76 K HN 0.034 nan 8.250 nan 0.000 0.449 77 D N 0.103 120.632 120.400 0.215 0.000 2.264 77 D HA -0.146 4.494 4.640 -0.000 0.000 0.208 77 D C 1.794 178.216 176.300 0.203 0.000 0.966 77 D CA 0.751 54.859 54.000 0.181 0.000 0.864 77 D CB -0.017 40.851 40.800 0.113 0.000 0.933 77 D HN 0.475 nan 8.370 nan 0.000 0.499 78 E N -0.073 120.269 120.200 0.238 0.000 2.047 78 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 78 E C 1.731 178.463 176.600 0.221 0.000 0.987 78 E CA 0.748 57.273 56.400 0.208 0.000 0.799 78 E CB 0.015 29.839 29.700 0.208 0.000 0.752 78 E HN 0.257 nan 8.360 nan 0.000 0.449 79 Y N 0.660 121.030 120.300 0.116 0.000 2.224 79 Y HA -0.147 4.403 4.550 -0.000 0.000 0.289 79 Y C 2.206 178.201 175.900 0.158 0.000 1.146 79 Y CA 1.064 59.203 58.100 0.064 0.000 1.182 79 Y CB -0.176 38.223 38.460 -0.101 0.000 0.983 79 Y HN 0.093 nan 8.280 nan 0.000 0.524 80 I N -0.363 120.415 120.570 0.346 0.000 2.202 80 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 80 I C 2.544 178.844 176.117 0.305 0.000 1.091 80 I CA 1.330 62.812 61.300 0.302 0.000 1.368 80 I CB -0.488 37.648 38.000 0.226 0.000 1.058 80 I HN 0.245 nan 8.210 nan 0.000 0.410 81 N N 1.556 120.398 118.700 0.237 0.000 2.061 81 N HA -0.232 4.507 4.740 -0.000 0.000 0.193 81 N C 1.912 177.542 175.510 0.200 0.000 1.030 81 N CA 2.054 55.237 53.050 0.221 0.000 0.856 81 N CB -0.037 38.541 38.487 0.153 0.000 1.023 81 N HN 0.368 nan 8.380 nan 0.000 0.424 82 A N 0.107 123.016 122.820 0.147 0.000 1.908 82 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 82 A C 2.163 179.821 177.584 0.122 0.000 1.181 82 A CA 1.187 53.270 52.037 0.076 0.000 0.627 82 A CB -0.997 17.988 19.000 -0.025 0.000 0.818 82 A HN 0.465 nan 8.150 nan 0.000 0.445 83 F N -1.266 118.739 119.950 0.091 0.000 2.098 83 F HA -0.083 4.444 4.527 -0.000 0.000 0.294 83 F C 2.161 178.045 175.800 0.141 0.000 1.107 83 F CA 1.677 59.748 58.000 0.118 0.000 1.234 83 F CB -0.582 38.518 39.000 0.166 0.000 1.002 83 F HN 0.359 nan 8.300 nan 0.000 0.472 84 Y N 1.681 122.079 120.300 0.163 0.000 2.151 84 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 84 Y C 2.244 178.119 175.900 -0.043 0.000 1.166 84 Y CA 2.073 60.211 58.100 0.063 0.000 1.163 84 Y CB -0.673 37.861 38.460 0.124 0.000 0.974 84 Y HN 0.111 nan 8.280 nan 0.000 0.511 85 E N 0.228 120.301 120.200 -0.211 0.000 2.058 85 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 85 E C 2.398 178.823 176.600 -0.291 0.000 0.997 85 E CA 1.189 57.401 56.400 -0.312 0.000 0.801 85 E CB -0.807 28.816 29.700 -0.129 0.000 0.746 85 E HN 0.472 nan 8.360 nan 0.000 0.450 86 L N 0.751 121.823 121.223 -0.250 0.000 2.109 86 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 86 L C 1.699 178.420 176.870 -0.248 0.000 1.086 86 L CA 1.466 56.168 54.840 -0.229 0.000 0.760 86 L CB -0.160 41.770 42.059 -0.214 0.000 0.910 86 L HN 0.025 nan 8.230 nan 0.000 0.437 87 R N 0.599 120.881 120.500 -0.362 0.000 2.300 87 R HA -0.018 4.322 4.340 -0.000 0.000 0.199 87 R C 1.895 178.108 176.300 -0.145 0.000 0.920 87 R CA 0.411 56.347 56.100 -0.274 0.000 1.046 87 R CB -0.211 29.827 30.300 -0.438 0.000 0.984 87 R HN 0.583 nan 8.270 nan 0.000 0.493 88 K N -0.050 120.207 120.400 -0.238 0.000 2.209 88 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 88 K C 1.620 178.203 176.600 -0.027 0.000 1.048 88 K CA 1.361 57.527 56.287 -0.202 0.000 0.940 88 K CB -0.475 31.650 32.500 -0.626 0.000 0.729 88 K HN 0.294 nan 8.250 nan 0.000 0.451 89 H N 0.878 119.871 119.070 -0.127 0.000 2.543 89 H HA 0.010 4.566 4.556 -0.000 0.000 0.286 89 H C 0.667 175.974 175.328 -0.037 0.000 1.037 89 H CA 0.793 56.797 56.048 -0.074 0.000 1.250 89 H CB 0.393 30.108 29.762 -0.078 0.000 1.373 89 H HN 0.120 nan 8.280 nan 0.000 0.580 90 K N -0.521 119.827 120.400 -0.086 0.000 2.387 90 K HA 0.133 4.453 4.320 -0.000 0.000 0.198 90 K C 0.934 177.508 176.600 -0.043 0.000 1.022 90 K CA 0.519 56.737 56.287 -0.115 0.000 1.128 90 K CB 0.627 33.089 32.500 -0.064 0.000 0.853 90 K HN 0.454 nan 8.250 nan 0.000 0.523 91 G N 0.896 109.694 108.800 -0.003 0.000 2.148 91 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.254 91 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.254 91 G C 0.091 175.032 174.900 0.069 0.000 0.981 91 G CA -0.135 44.985 45.100 0.033 0.000 0.670 91 G HN 0.291 nan 8.290 nan 0.000 0.528 92 I N 2.362 122.988 120.570 0.093 0.000 2.496 92 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 92 I C 1.677 177.916 176.117 0.203 0.000 1.080 92 I CA 0.324 61.703 61.300 0.132 0.000 1.404 92 I CB 0.948 39.036 38.000 0.147 0.000 1.403 92 I HN 0.358 nan 8.210 nan 0.000 0.539 93 T N 3.971 118.607 114.554 0.136 0.000 2.726 93 T HA 0.205 4.555 4.350 -0.000 0.000 0.294 93 T C 1.328 176.026 174.700 -0.003 0.000 1.013 93 T CA -0.633 61.515 62.100 0.081 0.000 0.996 93 T CB 0.695 69.576 68.868 0.020 0.000 1.016 93 T HN 0.512 nan 8.240 nan 0.000 0.529 94 L N -0.371 120.676 121.223 -0.293 0.000 2.109 94 L HA 0.097 4.436 4.340 -0.000 0.000 0.207 94 L C 2.693 179.426 176.870 -0.229 0.000 1.086 94 L CA 1.390 55.837 54.840 -0.656 0.000 0.760 94 L CB -1.130 40.458 42.059 -0.785 0.000 0.910 94 L HN 0.910 nan 8.230 nan 0.000 0.437 95 E N -0.010 120.122 120.200 -0.114 0.000 2.371 95 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 95 E C 1.544 178.144 176.600 -0.000 0.000 1.012 95 E CA 0.321 56.696 56.400 -0.042 0.000 0.860 95 E CB -0.327 29.351 29.700 -0.035 0.000 0.811 95 E HN 0.486 nan 8.360 nan 0.000 0.502 96 N N 0.828 119.542 118.700 0.024 0.000 2.512 96 N HA -0.016 4.724 4.740 -0.000 0.000 0.183 96 N C 1.485 177.054 175.510 0.099 0.000 1.073 96 N CA 0.850 53.933 53.050 0.056 0.000 0.911 96 N CB 0.176 38.709 38.487 0.078 0.000 0.964 96 N HN 0.348 nan 8.380 nan 0.000 0.447 97 A N 0.239 123.153 122.820 0.157 0.000 2.119 97 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 97 A C 2.199 179.800 177.584 0.029 0.000 1.153 97 A CA 1.115 53.272 52.037 0.199 0.000 0.692 97 A CB -0.248 18.997 19.000 0.408 0.000 0.799 97 A HN 0.290 nan 8.150 nan 0.000 0.458 98 A N -0.347 122.488 122.820 0.025 0.000 2.066 98 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 98 A C 1.642 179.203 177.584 -0.037 0.000 1.157 98 A CA 1.109 53.148 52.037 0.003 0.000 0.670 98 A CB -0.228 18.776 19.000 0.006 0.000 0.804 98 A HN 0.656 nan 8.150 nan 0.000 0.453 99 E N -0.049 120.117 120.200 -0.056 0.000 4.191 99 E HA 0.021 4.371 4.350 -0.000 0.000 0.576 99 E C 1.383 177.869 176.600 -0.191 0.000 0.354 99 E CA 0.519 56.860 56.400 -0.099 0.000 3.711 99 E CB -0.153 29.500 29.700 -0.079 0.000 2.371 99 E HN 0.334 nan 8.360 nan 0.000 0.331 100 I N -0.267 120.125 120.570 -0.296 0.000 3.841 100 I HA -0.456 3.714 4.170 -0.000 0.000 0.154 100 I C 2.040 177.841 176.117 -0.527 0.000 0.651 100 I CA 1.801 62.744 61.300 -0.595 0.000 1.061 100 I CB -1.000 36.571 38.000 -0.715 0.000 0.895 100 I HN 0.502 nan 8.210 nan 0.000 0.261 101 M N 0.811 120.160 119.600 -0.418 0.000 2.740 101 M HA 0.008 4.488 4.480 -0.000 0.000 0.230 101 M C 1.859 178.210 176.300 0.085 0.000 1.100 101 M CA 1.016 56.250 55.300 -0.110 0.000 1.047 101 M CB -1.019 31.547 32.600 -0.055 0.000 1.652 101 M HN 0.316 nan 8.290 nan 0.000 0.528 102 S N -0.591 115.090 115.700 -0.031 0.000 2.470 102 S HA -0.008 4.462 4.470 -0.000 0.000 0.222 102 S C 0.511 175.091 174.600 -0.035 0.000 1.024 102 S CA -0.108 58.074 58.200 -0.031 0.000 0.931 102 S CB 0.017 63.174 63.200 -0.072 0.000 0.791 102 S HN 0.435 nan 8.310 nan 0.000 0.513 103 D N 0.838 121.212 120.400 -0.043 0.000 2.451 103 D HA 0.039 4.678 4.640 -0.000 0.000 0.254 103 D C 0.593 177.011 176.300 0.197 0.000 1.204 103 D CA 0.282 54.278 54.000 -0.007 0.000 0.896 103 D CB 0.206 41.081 40.800 0.124 0.000 1.136 103 D HN 0.355 nan 8.370 nan 0.000 0.499 104 Y N 1.902 122.279 120.300 0.128 0.000 2.241 104 Y HA -0.267 4.282 4.550 -0.000 0.000 0.286 104 Y C 2.208 178.216 175.900 0.180 0.000 1.166 104 Y CA -0.197 57.977 58.100 0.123 0.000 1.203 104 Y CB -0.210 38.285 38.460 0.058 0.000 0.977 104 Y HN 0.311 nan 8.280 nan 0.000 0.529 105 V N -0.457 119.641 119.914 0.307 0.000 2.220 105 V HA -0.357 3.763 4.120 -0.000 0.000 0.246 105 V C 1.885 178.066 176.094 0.146 0.000 1.049 105 V CA 1.999 64.412 62.300 0.188 0.000 1.003 105 V CB -1.030 30.870 31.823 0.129 0.000 0.634 105 V HN 0.312 nan 8.190 nan 0.000 0.444 106 Y N -0.942 119.419 120.300 0.102 0.000 2.114 106 Y HA -0.276 4.273 4.550 -0.000 0.000 0.282 106 Y C 2.302 178.288 175.900 0.143 0.000 1.165 106 Y CA 2.212 60.362 58.100 0.084 0.000 1.148 106 Y CB -0.800 37.649 38.460 -0.018 0.000 0.972 106 Y HN 0.165 nan 8.280 nan 0.000 0.504 107 F N -0.250 119.824 119.950 0.207 0.000 2.095 107 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 107 F C 2.402 178.293 175.800 0.150 0.000 1.104 107 F CA 1.399 59.497 58.000 0.164 0.000 1.232 107 F CB -0.763 38.282 39.000 0.075 0.000 0.987 107 F HN 0.018 nan 8.300 nan 0.000 0.475 108 A N -0.340 122.635 122.820 0.257 0.000 1.865 108 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 108 A C 2.314 179.938 177.584 0.066 0.000 1.191 108 A CA 2.247 54.365 52.037 0.134 0.000 0.623 108 A CB -1.432 17.639 19.000 0.118 0.000 0.826 108 A HN 0.230 nan 8.150 nan 0.000 0.444 109 V N -0.649 119.289 119.914 0.040 0.000 2.392 109 V HA -0.313 3.806 4.120 -0.000 0.000 0.249 109 V C 2.581 178.677 176.094 0.002 0.000 1.059 109 V CA 2.476 64.772 62.300 -0.006 0.000 1.051 109 V CB -0.710 31.069 31.823 -0.073 0.000 0.658 109 V HN 0.680 nan 8.190 nan 0.000 0.455 110 M N -0.556 119.060 119.600 0.025 0.000 2.200 110 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 110 M C 1.980 178.208 176.300 -0.120 0.000 1.066 110 M CA 1.780 57.057 55.300 -0.039 0.000 1.127 110 M CB -0.527 32.069 32.600 -0.006 0.000 1.379 110 M HN 0.232 nan 8.290 nan 0.000 0.420 111 M N -0.628 119.013 119.600 0.068 0.000 2.149 111 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 111 M C 2.163 178.468 176.300 0.009 0.000 1.064 111 M CA 1.627 56.996 55.300 0.115 0.000 1.102 111 M CB -0.800 31.877 32.600 0.129 0.000 1.369 111 M HN 0.448 nan 8.290 nan 0.000 0.408 112 A N 0.444 123.262 122.820 -0.003 0.000 1.855 112 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 112 A C 2.262 179.826 177.584 -0.033 0.000 1.191 112 A CA 1.546 53.577 52.037 -0.011 0.000 0.613 112 A CB -0.634 18.361 19.000 -0.007 0.000 0.829 112 A HN 0.307 nan 8.150 nan 0.000 0.442 113 K N 0.060 120.429 120.400 -0.052 0.000 2.020 113 K HA -0.119 4.201 4.320 -0.000 0.000 0.212 113 K C 1.571 178.118 176.600 -0.088 0.000 1.050 113 K CA 1.646 57.894 56.287 -0.065 0.000 0.929 113 K CB -0.505 31.952 32.500 -0.071 0.000 0.714 113 K HN 0.509 nan 8.250 nan 0.000 0.443 114 L N 0.143 121.277 121.223 -0.148 0.000 2.711 114 L HA -0.008 4.332 4.340 -0.000 0.000 0.242 114 L C 1.271 178.095 176.870 -0.076 0.000 1.153 114 L CA 0.622 55.362 54.840 -0.166 0.000 0.898 114 L CB -0.372 41.467 42.059 -0.366 0.000 1.044 114 L HN 0.589 nan 8.230 nan 0.000 0.437 115 G N 0.129 108.904 108.800 -0.042 0.000 2.179 115 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 115 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 115 G C 0.762 175.671 174.900 0.014 0.000 0.977 115 G CA 0.591 45.684 45.100 -0.011 0.000 0.641 115 G HN 0.463 nan 8.290 nan 0.000 0.533 116 E N -0.699 119.520 120.200 0.030 0.000 2.482 116 E HA 0.430 4.780 4.350 -0.000 0.000 0.196 116 E C 0.642 177.272 176.600 0.050 0.000 1.047 116 E CA 0.763 57.205 56.400 0.069 0.000 0.869 116 E CB 0.224 30.009 29.700 0.141 0.000 0.836 116 E HN 0.374 nan 8.360 nan 0.000 0.520 117 V N -0.148 119.784 119.914 0.029 0.000 3.147 117 V HA 0.069 4.188 4.120 -0.000 0.000 0.306 117 V C -0.403 175.697 176.094 0.010 0.000 1.209 117 V CA -0.805 61.507 62.300 0.021 0.000 1.023 117 V CB 2.217 34.053 31.823 0.022 0.000 1.059 117 V HN 0.016 nan 8.190 nan 0.000 0.435 118 D N 1.355 121.759 120.400 0.008 0.000 2.240 118 D HA 0.276 4.916 4.640 -0.000 0.000 0.206 118 D C 0.519 176.821 176.300 0.003 0.000 0.963 118 D CA 1.428 55.430 54.000 0.004 0.000 0.863 118 D CB 1.278 42.079 40.800 0.002 0.000 0.973 118 D HN 0.738 nan 8.370 nan 0.000 0.501 119 G N -0.540 108.262 108.800 0.003 0.000 2.548 119 G HA2 0.472 4.432 3.960 -0.000 0.000 0.301 119 G HA3 0.472 4.432 3.960 -0.000 0.000 0.301 119 G C -1.815 173.087 174.900 0.003 0.000 1.349 119 G CA -0.436 44.665 45.100 0.002 0.000 0.792 119 G HN -0.045 nan 8.290 nan 0.000 0.481 120 V N -0.853 119.061 119.914 -0.000 0.000 2.971 120 V HA 0.736 4.856 4.120 -0.000 0.000 0.309 120 V C -0.791 175.301 176.094 -0.003 0.000 1.130 120 V CA -0.719 61.582 62.300 0.002 0.000 0.964 120 V CB 2.042 33.866 31.823 0.002 0.000 1.029 120 V HN 0.741 nan 8.190 nan 0.000 0.427 121 V N 2.911 122.827 119.914 0.003 0.000 2.482 121 V HA 0.768 4.888 4.120 -0.000 0.000 0.295 121 V C -0.024 176.078 176.094 0.014 0.000 1.026 121 V CA 0.129 62.429 62.300 0.001 0.000 0.856 121 V CB 1.634 33.459 31.823 0.002 0.000 1.001 121 V HN 1.133 nan 8.190 nan 0.000 0.424 122 S N 3.158 118.863 115.700 0.009 0.000 2.998 122 S HA 0.896 5.366 4.470 -0.000 0.000 0.321 122 S C 0.658 175.274 174.600 0.026 0.000 1.171 122 S CA 0.317 58.537 58.200 0.033 0.000 0.882 122 S CB 1.665 64.897 63.200 0.054 0.000 1.301 122 S HN 2.269 nan 8.310 nan 0.000 0.629 123 G N -0.222 108.613 108.800 0.057 0.000 2.141 123 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.231 123 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.231 123 G C 0.881 175.823 174.900 0.070 0.000 0.984 123 G CA 0.577 45.712 45.100 0.060 0.000 0.660 123 G HN 1.466 nan 8.290 nan 0.000 0.525 124 A N -0.334 122.530 122.820 0.073 0.000 1.897 124 A HA 0.607 4.926 4.320 -0.000 0.000 0.215 124 A C 2.192 179.811 177.584 0.057 0.000 1.181 124 A CA 2.259 54.329 52.037 0.055 0.000 0.620 124 A CB -0.150 18.879 19.000 0.048 0.000 0.821 124 A HN 1.882 nan 8.150 nan 0.000 0.443 125 A N -2.780 120.082 122.820 0.070 0.000 2.624 125 A HA 0.443 4.763 4.320 -0.000 0.000 0.287 125 A C 0.902 178.527 177.584 0.070 0.000 1.087 125 A CA 0.429 52.498 52.037 0.053 0.000 0.964 125 A CB -0.394 18.621 19.000 0.024 0.000 1.231 125 A HN 0.642 nan 8.150 nan 0.000 0.551 126 H N -0.205 118.877 119.070 0.021 0.000 2.298 126 H HA 0.500 5.056 4.556 -0.000 0.000 0.331 126 H C 0.428 175.769 175.328 0.022 0.000 1.161 126 H CA 1.082 57.143 56.048 0.022 0.000 1.711 126 H CB 0.400 30.178 29.762 0.027 0.000 1.512 126 H HN 0.454 nan 8.280 nan 0.000 0.604 127 S N -1.192 114.640 115.700 0.219 0.000 2.604 127 S HA 0.101 4.571 4.470 -0.000 0.000 0.296 127 S C -0.242 174.371 174.600 0.022 0.000 1.097 127 S CA -0.140 58.124 58.200 0.106 0.000 0.883 127 S CB 0.777 64.059 63.200 0.137 0.000 1.081 127 S HN 0.507 nan 8.310 nan 0.000 0.448 128 S N 2.316 118.032 115.700 0.026 0.000 2.524 128 S HA 0.205 4.675 4.470 -0.000 0.000 0.215 128 S C 1.023 175.624 174.600 0.002 0.000 0.986 128 S CA 0.449 58.655 58.200 0.010 0.000 0.911 128 S CB 0.163 63.377 63.200 0.024 0.000 0.805 128 S HN 0.555 nan 8.310 nan 0.000 0.501 129 S N 2.075 117.778 115.700 0.006 0.000 2.502 129 S HA 0.062 4.532 4.470 -0.000 0.000 0.215 129 S C 1.264 175.859 174.600 -0.007 0.000 1.009 129 S CA 0.397 58.601 58.200 0.006 0.000 0.908 129 S CB 0.028 63.240 63.200 0.020 0.000 0.801 129 S HN 0.768 nan 8.310 nan 0.000 0.505 130 D N 1.042 121.428 120.400 -0.024 0.000 2.389 130 D HA 0.045 4.684 4.640 -0.000 0.000 0.206 130 D C 1.170 177.406 176.300 -0.106 0.000 1.055 130 D CA 0.557 54.534 54.000 -0.037 0.000 0.856 130 D CB -0.566 40.224 40.800 -0.016 0.000 0.957 130 D HN 0.102 nan 8.370 nan 0.000 0.509 131 T N 0.704 115.177 114.554 -0.134 0.000 2.951 131 T HA 0.004 4.353 4.350 -0.000 0.000 0.268 131 T C 1.644 176.270 174.700 -0.123 0.000 1.073 131 T CA 0.449 62.454 62.100 -0.158 0.000 1.134 131 T CB 0.087 68.882 68.868 -0.122 0.000 0.884 131 T HN 0.047 nan 8.240 nan 0.000 0.479 132 L N 0.909 122.085 121.223 -0.078 0.000 2.072 132 L HA 0.153 4.493 4.340 -0.000 0.000 0.205 132 L C 2.520 179.363 176.870 -0.046 0.000 1.079 132 L CA 1.424 56.233 54.840 -0.053 0.000 0.752 132 L CB -0.842 41.200 42.059 -0.027 0.000 0.906 132 L HN 0.108 nan 8.230 nan 0.000 0.436 133 R N -0.236 120.246 120.500 -0.031 0.000 2.080 133 R HA -0.159 4.180 4.340 -0.000 0.000 0.236 133 R C -0.251 176.033 176.300 -0.027 0.000 1.137 133 R CA 1.923 58.024 56.100 0.002 0.000 0.943 133 R CB -1.595 28.737 30.300 0.054 0.000 0.846 133 R HN 0.346 nan 8.270 nan 0.000 0.431 134 P HA -0.127 nan 4.420 nan 0.000 0.216 134 P C 0.932 178.111 177.300 -0.201 0.000 1.150 134 P CA 1.738 64.615 63.100 -0.372 0.000 0.837 134 P CB -0.093 30.990 31.700 -1.028 0.000 0.786 135 A N -0.304 122.424 122.820 -0.153 0.000 1.902 135 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 135 A C 2.430 179.988 177.584 -0.044 0.000 1.181 135 A CA 1.847 53.833 52.037 -0.085 0.000 0.623 135 A CB -1.631 17.326 19.000 -0.070 0.000 0.818 135 A HN 0.071 nan 8.150 nan 0.000 0.443 136 V N -0.102 119.792 119.914 -0.033 0.000 2.379 136 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 136 V C 2.721 178.814 176.094 -0.001 0.000 1.044 136 V CA 1.878 64.172 62.300 -0.010 0.000 1.036 136 V CB -0.725 31.098 31.823 0.001 0.000 0.664 136 V HN 0.511 nan 8.190 nan 0.000 0.453 137 Q N -0.052 119.757 119.800 0.014 0.000 2.030 137 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 137 Q C 2.092 178.095 176.000 0.005 0.000 0.986 137 Q CA 2.037 57.859 55.803 0.032 0.000 0.843 137 Q CB -0.419 28.401 28.738 0.137 0.000 0.904 137 Q HN 0.615 nan 8.270 nan 0.000 0.420 138 I N -1.038 119.546 120.570 0.023 0.000 2.927 138 I HA -0.081 4.088 4.170 -0.000 0.000 0.268 138 I C 1.855 177.966 176.117 -0.010 0.000 1.153 138 I CA 0.337 61.652 61.300 0.025 0.000 1.459 138 I CB 0.279 38.325 38.000 0.078 0.000 1.149 138 I HN -0.083 nan 8.210 nan 0.000 0.443 139 V N -1.041 118.864 119.914 -0.016 0.000 2.922 139 V HA 0.072 4.192 4.120 -0.000 0.000 0.242 139 V C 1.199 177.283 176.094 -0.016 0.000 1.094 139 V CA 0.031 62.319 62.300 -0.019 0.000 1.106 139 V CB -0.293 31.518 31.823 -0.020 0.000 0.799 139 V HN 0.286 nan 8.190 nan 0.000 0.474 140 K N 0.568 120.960 120.400 -0.013 0.000 2.275 140 K HA -0.269 4.051 4.320 -0.000 0.000 0.310 140 K C 0.536 177.135 176.600 -0.002 0.000 1.588 140 K CA 1.551 57.834 56.287 -0.007 0.000 0.826 140 K CB -0.930 31.565 32.500 -0.009 0.000 0.952 140 K HN 0.634 nan 8.250 nan 0.000 0.889 141 T N -1.768 112.787 114.554 0.002 0.000 2.788 141 T HA 0.550 4.900 4.350 -0.000 0.000 0.287 141 T C 1.176 175.878 174.700 0.004 0.000 1.007 141 T CA 0.149 62.254 62.100 0.007 0.000 1.005 141 T CB 1.533 70.409 68.868 0.012 0.000 1.012 141 T HN 0.609 nan 8.240 nan 0.000 0.530 142 A N 1.210 124.035 122.820 0.008 0.000 1.849 142 A HA 0.315 4.635 4.320 -0.000 0.000 0.214 142 A C 1.896 179.481 177.584 0.001 0.000 1.269 142 A CA 1.482 53.522 52.037 0.005 0.000 0.605 142 A CB -0.579 18.427 19.000 0.009 0.000 0.937 142 A HN 1.022 nan 8.150 nan 0.000 0.461 143 K N -4.377 116.025 120.400 0.003 0.000 3.061 143 K HA 0.115 4.434 4.320 -0.000 0.000 0.274 143 K C 1.196 177.797 176.600 0.002 0.000 2.613 143 K CA 0.537 56.825 56.287 0.001 0.000 1.510 143 K CB -0.668 31.832 32.500 0.000 0.000 2.856 143 K HN 0.310 nan 8.250 nan 0.000 0.406 144 G N 1.031 109.833 108.800 0.003 0.000 3.327 144 G HA2 0.398 4.358 3.960 -0.000 0.000 0.240 144 G HA3 0.398 4.358 3.960 -0.000 0.000 0.240 144 G C -0.243 174.662 174.900 0.008 0.000 1.222 144 G CA 0.328 45.431 45.100 0.004 0.000 0.871 144 G HN 0.327 nan 8.290 nan 0.000 0.525 145 A N 0.472 123.298 122.820 0.010 0.000 2.412 145 A HA 0.695 5.015 4.320 -0.000 0.000 0.334 145 A C 1.220 178.813 177.584 0.015 0.000 1.419 145 A CA 0.125 52.172 52.037 0.016 0.000 0.930 145 A CB 0.749 19.761 19.000 0.019 0.000 1.149 145 A HN 0.511 nan 8.150 nan 0.000 0.515 146 A N 2.175 125.005 122.820 0.016 0.000 2.239 146 A HA 0.304 4.624 4.320 -0.000 0.000 0.209 146 A C 1.207 178.803 177.584 0.020 0.000 1.171 146 A CA 1.735 53.782 52.037 0.015 0.000 0.768 146 A CB -0.425 18.584 19.000 0.014 0.000 0.790 146 A HN 1.883 nan 8.150 nan 0.000 0.478 147 L N -6.997 114.242 121.223 0.026 0.000 1.645 147 L HA 0.626 4.966 4.340 -0.000 0.000 0.177 147 L C 0.468 177.360 176.870 0.037 0.000 1.266 147 L CA 1.340 56.198 54.840 0.031 0.000 1.244 147 L CB -0.168 41.913 42.059 0.035 0.000 2.568 147 L HN 1.028 nan 8.230 nan 0.000 0.502 148 A N -0.522 122.326 122.820 0.047 0.000 3.567 148 A HA 0.436 4.756 4.320 -0.000 0.000 0.076 148 A C 0.283 177.918 177.584 0.085 0.000 1.298 148 A CA 0.498 52.569 52.037 0.057 0.000 1.183 148 A CB -1.479 17.548 19.000 0.046 0.000 0.832 148 A HN 1.595 nan 8.150 nan 0.000 0.398 149 S N -1.906 113.851 115.700 0.094 0.000 2.844 149 S HA 0.574 5.044 4.470 -0.000 0.000 0.836 149 S C -0.598 174.087 174.600 0.142 0.000 0.864 149 S CA 0.205 58.484 58.200 0.132 0.000 1.478 149 S CB -0.985 62.315 63.200 0.167 0.000 1.064 149 S HN 2.515 nan 8.310 nan 0.000 0.227 150 A N 2.499 125.402 122.820 0.138 0.000 2.331 150 A HA 0.907 5.227 4.320 -0.000 0.000 0.320 150 A C -0.605 177.088 177.584 0.183 0.000 1.138 150 A CA -0.615 51.460 52.037 0.064 0.000 0.790 150 A CB 0.379 19.366 19.000 -0.022 0.000 1.206 150 A HN 1.468 nan 8.150 nan 0.000 0.470 151 F N 0.166 120.125 119.950 0.015 0.000 2.579 151 F HA 0.931 5.458 4.527 -0.000 0.000 0.324 151 F C -1.415 174.327 175.800 -0.097 0.000 1.058 151 F CA -1.716 56.343 58.000 0.098 0.000 0.944 151 F CB 1.109 40.181 39.000 0.119 0.000 1.245 151 F HN 0.331 nan 8.300 nan 0.000 0.477 152 F N 2.365 122.390 119.950 0.126 0.000 2.522 152 F HA 0.560 5.087 4.527 -0.000 0.000 0.324 152 F C -0.248 175.644 175.800 0.155 0.000 1.077 152 F CA -1.188 56.774 58.000 -0.063 0.000 0.944 152 F CB 1.740 40.544 39.000 -0.326 0.000 1.175 152 F HN 0.235 nan 8.300 nan 0.000 0.468 153 I N 4.823 125.510 120.570 0.196 0.000 2.342 153 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 153 I C -0.318 175.841 176.117 0.070 0.000 1.010 153 I CA -0.419 60.915 61.300 0.057 0.000 1.308 153 I CB 0.853 38.608 38.000 -0.409 0.000 1.400 153 I HN 0.280 nan 8.210 nan 0.000 0.488 154 I N 5.410 125.995 120.570 0.026 0.000 2.411 154 I HA 0.241 4.411 4.170 -0.000 0.000 0.284 154 I C -0.087 176.101 176.117 0.119 0.000 1.012 154 I CA -0.325 60.940 61.300 -0.058 0.000 1.119 154 I CB 1.488 39.236 38.000 -0.420 0.000 1.261 154 I HN 0.432 nan 8.210 nan 0.000 0.448 155 S N 5.640 121.407 115.700 0.112 0.000 2.498 155 S HA 0.526 4.996 4.470 -0.000 0.000 0.324 155 S C -0.005 174.675 174.600 0.133 0.000 1.071 155 S CA -0.598 57.701 58.200 0.165 0.000 1.113 155 S CB 1.839 65.165 63.200 0.210 0.000 0.976 155 S HN 0.294 nan 8.310 nan 0.000 0.462 156 V N 6.099 126.123 119.914 0.183 0.000 2.432 156 V HA 0.340 4.460 4.120 -0.000 0.000 0.275 156 V C -1.657 174.503 176.094 0.111 0.000 1.043 156 V CA -1.769 60.621 62.300 0.150 0.000 0.925 156 V CB 0.549 32.508 31.823 0.227 0.000 0.985 156 V HN 0.657 nan 8.190 nan 0.000 0.466 157 P HA 0.151 nan 4.420 nan 0.000 0.272 157 P C -0.078 177.249 177.300 0.044 0.000 1.240 157 P CA 0.072 63.206 63.100 0.056 0.000 0.791 157 P CB 0.499 32.224 31.700 0.042 0.000 0.978 161 Y N 2.312 122.672 120.300 0.100 0.000 2.469 161 Y HA 0.222 4.772 4.550 -0.000 0.000 0.353 161 Y C 1.850 177.702 175.900 -0.080 0.000 1.269 161 Y CA 0.736 58.908 58.100 0.121 0.000 1.504 161 Y CB 0.042 38.691 38.460 0.315 0.000 1.369 161 Y HN 0.352 nan 8.280 nan 0.000 0.654 162 G N 0.333 109.066 108.800 -0.113 0.000 2.566 162 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.280 162 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.280 162 G C -0.234 174.487 174.900 -0.299 0.000 1.225 162 G CA 0.004 44.650 45.100 -0.756 0.000 0.966 162 G HN 0.795 nan 8.290 nan 0.000 0.560 163 S N 0.607 116.145 115.700 -0.271 0.000 2.695 163 S HA 0.446 4.915 4.470 -0.000 0.000 0.275 163 S C 0.366 174.935 174.600 -0.052 0.000 1.203 163 S CA 1.003 59.177 58.200 -0.043 0.000 1.061 163 S CB -0.413 62.858 63.200 0.119 0.000 1.152 163 S HN 1.019 nan 8.310 nan 0.000 0.495 164 D N 3.298 123.677 120.400 -0.034 0.000 2.755 164 D HA -0.184 4.456 4.640 -0.000 0.000 0.227 164 D C 1.100 177.393 176.300 -0.012 0.000 1.211 164 D CA 2.025 56.017 54.000 -0.015 0.000 0.663 164 D CB -1.026 39.776 40.800 0.004 0.000 0.983 164 D HN 1.045 nan 8.370 nan 0.000 0.407 165 G N -0.973 107.800 108.800 -0.045 0.000 2.213 165 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.236 165 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.236 165 G C 0.521 175.434 174.900 0.022 0.000 0.991 165 G CA 0.191 45.313 45.100 0.038 0.000 0.629 165 G HN 0.535 nan 8.290 nan 0.000 0.517 166 T N 1.314 115.796 114.554 -0.119 0.000 2.795 166 T HA 0.699 5.049 4.350 -0.000 0.000 0.282 166 T C -0.680 173.887 174.700 -0.222 0.000 0.980 166 T CA -0.001 62.081 62.100 -0.031 0.000 1.012 166 T CB 1.198 70.084 68.868 0.031 0.000 0.936 166 T HN 0.239 nan 8.240 nan 0.000 0.457 167 F N 1.442 121.474 119.950 0.138 0.000 2.611 167 F HA 0.666 5.193 4.527 -0.000 0.000 0.324 167 F C -0.288 175.666 175.800 0.257 0.000 1.061 167 F CA -1.339 56.760 58.000 0.166 0.000 0.954 167 F CB 1.485 40.526 39.000 0.069 0.000 1.301 167 F HN 0.331 nan 8.300 nan 0.000 0.482 168 L N 1.783 123.331 121.223 0.542 0.000 2.329 168 L HA 0.659 4.999 4.340 -0.000 0.000 0.279 168 L C -1.769 175.493 176.870 0.653 0.000 1.014 168 L CA -0.409 54.735 54.840 0.507 0.000 0.814 168 L CB 0.882 43.176 42.059 0.392 0.000 1.257 168 L HN 0.402 nan 8.230 nan 0.000 0.424 169 F N 4.073 124.251 119.950 0.379 0.000 2.467 169 F HA 0.828 5.354 4.527 -0.000 0.000 0.336 169 F C 0.225 176.342 175.800 0.528 0.000 1.123 169 F CA -0.844 57.457 58.000 0.502 0.000 0.964 169 F CB 1.838 41.174 39.000 0.560 0.000 1.136 169 F HN 0.573 nan 8.300 nan 0.000 0.447 170 A N 2.223 125.430 122.820 0.644 0.000 2.604 170 A HA 0.487 4.806 4.320 -0.000 0.000 0.295 170 A C -1.659 176.202 177.584 0.462 0.000 1.067 170 A CA -0.791 51.553 52.037 0.513 0.000 0.683 170 A CB 1.517 20.743 19.000 0.376 0.000 1.281 170 A HN 0.536 nan 8.150 nan 0.000 0.407 171 D N 1.128 121.758 120.400 0.384 0.000 2.295 171 D HA 0.394 5.034 4.640 -0.000 0.000 0.248 171 D C 0.232 176.738 176.300 0.343 0.000 1.154 171 D CA 0.232 54.433 54.000 0.335 0.000 0.857 171 D CB 1.306 42.242 40.800 0.227 0.000 1.117 171 D HN 0.223 nan 8.370 nan 0.000 0.468 172 S N 1.911 117.836 115.700 0.376 0.000 2.554 172 S HA 0.280 4.750 4.470 -0.000 0.000 0.226 172 S C 1.078 175.874 174.600 0.326 0.000 0.980 172 S CA -0.036 58.343 58.200 0.298 0.000 0.939 172 S CB 0.990 64.385 63.200 0.324 0.000 0.832 172 S HN 0.703 nan 8.310 nan 0.000 0.486 173 G N -0.024 108.958 108.800 0.303 0.000 2.578 173 G HA2 0.284 4.244 3.960 -0.000 0.000 0.184 173 G HA3 0.284 4.244 3.960 -0.000 0.000 0.184 173 G C 0.676 175.664 174.900 0.146 0.000 1.289 173 G CA 0.068 45.329 45.100 0.268 0.000 0.847 173 G HN 0.336 nan 8.290 nan 0.000 0.880 174 M N -0.047 119.626 119.600 0.121 0.000 2.394 174 M HA 0.385 4.865 4.480 -0.000 0.000 0.203 174 M C -0.438 175.909 176.300 0.080 0.000 1.713 174 M CA 0.512 55.861 55.300 0.082 0.000 1.063 174 M CB 1.119 33.756 32.600 0.061 0.000 1.431 174 M HN -0.182 nan 8.290 nan 0.000 0.572 175 V N 2.728 122.696 119.914 0.091 0.000 2.427 175 V HA 0.050 4.170 4.120 -0.000 0.000 0.268 175 V C 0.484 176.628 176.094 0.084 0.000 1.046 175 V CA 0.342 62.691 62.300 0.082 0.000 0.970 175 V CB 0.806 32.681 31.823 0.088 0.000 1.001 175 V HN 0.474 nan 8.190 nan 0.000 0.476 176 E N 3.680 123.920 120.200 0.066 0.000 2.060 176 E HA 0.096 4.446 4.350 -0.000 0.000 0.189 176 E C 0.513 177.147 176.600 0.057 0.000 0.974 176 E CA 0.980 57.416 56.400 0.059 0.000 0.808 176 E CB 0.167 29.895 29.700 0.047 0.000 0.768 176 E HN 0.617 nan 8.360 nan 0.000 0.453 177 M N 1.864 121.496 119.600 0.052 0.000 2.693 177 M HA 0.275 4.755 4.480 -0.000 0.000 0.224 177 M C -2.506 173.823 176.300 0.048 0.000 1.149 177 M CA -1.550 53.779 55.300 0.048 0.000 0.622 177 M CB 1.465 34.087 32.600 0.037 0.000 1.443 177 M HN -0.127 nan 8.290 nan 0.000 0.431 178 P HA 0.033 nan 4.420 nan 0.000 0.266 178 P C 0.065 177.390 177.300 0.041 0.000 1.193 178 P CA 0.307 63.439 63.100 0.053 0.000 0.770 178 P CB 0.593 32.332 31.700 0.066 0.000 0.836 179 S N 0.719 116.439 115.700 0.033 0.000 2.641 179 S HA 0.108 4.578 4.470 -0.000 0.000 0.261 179 S C 1.503 176.116 174.600 0.022 0.000 1.257 179 S CA -0.595 57.621 58.200 0.025 0.000 0.983 179 S CB -0.091 63.121 63.200 0.021 0.000 0.990 179 S HN 0.203 nan 8.310 nan 0.000 0.572 180 V N 1.422 121.345 119.914 0.015 0.000 2.380 180 V HA -0.181 3.938 4.120 -0.000 0.000 0.251 180 V C 2.369 178.468 176.094 0.008 0.000 1.063 180 V CA 2.424 64.730 62.300 0.009 0.000 1.055 180 V CB -1.384 30.441 31.823 0.004 0.000 0.657 180 V HN 0.865 nan 8.190 nan 0.000 0.455 181 E N -0.370 119.836 120.200 0.011 0.000 2.435 181 E HA -0.085 4.264 4.350 -0.000 0.000 0.195 181 E C 1.597 178.207 176.600 0.016 0.000 1.029 181 E CA 0.717 57.123 56.400 0.010 0.000 0.865 181 E CB -0.144 29.561 29.700 0.010 0.000 0.833 181 E HN 0.610 nan 8.360 nan 0.000 0.510 182 D N -0.321 120.093 120.400 0.023 0.000 2.201 182 D HA -0.037 4.602 4.640 -0.000 0.000 0.209 182 D C 1.921 178.242 176.300 0.034 0.000 0.961 182 D CA 0.503 54.522 54.000 0.032 0.000 0.861 182 D CB -0.220 40.605 40.800 0.040 0.000 0.997 182 D HN 0.007 nan 8.370 nan 0.000 0.486 183 V N 1.826 121.759 119.914 0.031 0.000 2.392 183 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 183 V C 2.518 178.620 176.094 0.013 0.000 1.059 183 V CA 1.743 64.060 62.300 0.028 0.000 1.051 183 V CB -0.837 30.998 31.823 0.020 0.000 0.658 183 V HN 0.166 nan 8.190 nan 0.000 0.455 184 A N 0.538 123.362 122.820 0.008 0.000 1.859 184 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 184 A C 2.130 179.717 177.584 0.006 0.000 1.198 184 A CA 2.315 54.353 52.037 0.001 0.000 0.629 184 A CB -0.725 18.275 19.000 0.001 0.000 0.830 184 A HN 0.603 nan 8.150 nan 0.000 0.446 185 N N -0.357 118.351 118.700 0.014 0.000 2.270 185 N HA -0.022 4.717 4.740 -0.000 0.000 0.181 185 N C 1.776 177.301 175.510 0.026 0.000 1.016 185 N CA 1.285 54.346 53.050 0.018 0.000 0.870 185 N CB -0.257 38.242 38.487 0.020 0.000 0.979 185 N HN 0.551 nan 8.380 nan 0.000 0.431 186 I N 1.436 122.029 120.570 0.037 0.000 2.226 186 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 186 I C 2.470 178.610 176.117 0.037 0.000 1.100 186 I CA 0.811 62.144 61.300 0.054 0.000 1.374 186 I CB -0.334 37.713 38.000 0.078 0.000 1.057 186 I HN 0.041 nan 8.210 nan 0.000 0.413 187 A N 0.426 123.256 122.820 0.016 0.000 1.940 187 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 187 A C 2.415 179.994 177.584 -0.007 0.000 1.176 187 A CA 1.884 53.918 52.037 -0.005 0.000 0.631 187 A CB -0.874 18.113 19.000 -0.022 0.000 0.814 187 A HN 0.268 nan 8.150 nan 0.000 0.446 188 V N -0.283 119.630 119.914 -0.002 0.000 2.407 188 V HA -0.180 3.939 4.120 -0.000 0.000 0.245 188 V C 2.374 178.468 176.094 -0.000 0.000 1.041 188 V CA 1.759 64.057 62.300 -0.003 0.000 1.040 188 V CB -0.578 31.244 31.823 -0.001 0.000 0.671 188 V HN 0.551 nan 8.190 nan 0.000 0.455 189 I N 0.026 120.599 120.570 0.006 0.000 2.202 189 I HA -0.190 3.979 4.170 -0.000 0.000 0.242 189 I C 2.583 178.687 176.117 -0.022 0.000 1.091 189 I CA 1.446 62.748 61.300 0.003 0.000 1.368 189 I CB -0.422 37.590 38.000 0.021 0.000 1.058 189 I HN 0.206 nan 8.210 nan 0.000 0.410 190 S N 0.861 116.550 115.700 -0.017 0.000 2.387 190 S HA -0.253 4.217 4.470 -0.000 0.000 0.230 190 S C 2.237 176.827 174.600 -0.016 0.000 1.035 190 S CA 1.488 59.661 58.200 -0.044 0.000 1.014 190 S CB -0.480 62.727 63.200 0.011 0.000 0.836 190 S HN 0.567 nan 8.310 nan 0.000 0.466 191 A N 1.325 124.143 122.820 -0.003 0.000 1.898 191 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 191 A C 2.097 179.723 177.584 0.070 0.000 1.181 191 A CA 1.653 53.702 52.037 0.020 0.000 0.620 191 A CB -0.425 18.569 19.000 -0.009 0.000 0.819 191 A HN 0.354 nan 8.150 nan 0.000 0.442 192 K N -0.739 119.677 120.400 0.025 0.000 2.097 192 K HA -0.041 4.278 4.320 -0.000 0.000 0.205 192 K C 2.100 178.696 176.600 -0.006 0.000 1.050 192 K CA 1.787 58.084 56.287 0.017 0.000 0.938 192 K CB -0.455 32.045 32.500 0.001 0.000 0.718 192 K HN 0.469 nan 8.250 nan 0.000 0.442 193 T N 0.326 114.843 114.554 -0.061 0.000 2.737 193 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 193 T C 1.441 176.061 174.700 -0.132 0.000 1.038 193 T CA 1.299 63.298 62.100 -0.167 0.000 1.144 193 T CB -0.393 68.215 68.868 -0.433 0.000 0.866 193 T HN 0.219 nan 8.240 nan 0.000 0.434 194 F N 2.115 121.946 119.950 -0.199 0.000 2.091 194 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 194 F C 2.527 178.297 175.800 -0.051 0.000 1.103 194 F CA 1.985 59.917 58.000 -0.114 0.000 1.228 194 F CB -0.225 38.727 39.000 -0.079 0.000 0.984 194 F HN 0.173 nan 8.300 nan 0.000 0.477 195 E N 0.269 120.547 120.200 0.129 0.000 2.077 195 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 195 E C 2.227 178.787 176.600 -0.068 0.000 0.989 195 E CA 1.509 57.939 56.400 0.050 0.000 0.800 195 E CB -0.438 29.325 29.700 0.106 0.000 0.746 195 E HN 0.487 nan 8.360 nan 0.000 0.452 196 L N 0.968 122.160 121.223 -0.053 0.000 2.017 196 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 196 L C 2.286 179.113 176.870 -0.072 0.000 1.073 196 L CA 1.587 56.396 54.840 -0.051 0.000 0.745 196 L CB -0.380 41.660 42.059 -0.031 0.000 0.894 196 L HN 0.205 nan 8.230 nan 0.000 0.432 197 L N -1.830 119.346 121.223 -0.079 0.000 2.127 197 L HA -0.056 4.283 4.340 -0.000 0.000 0.203 197 L C 2.143 179.005 176.870 -0.013 0.000 1.080 197 L CA 0.599 55.440 54.840 0.003 0.000 0.768 197 L CB -0.377 41.768 42.059 0.144 0.000 0.924 197 L HN 0.079 nan 8.230 nan 0.000 0.444 198 V N -1.390 118.367 119.914 -0.261 0.000 3.354 198 V HA -0.029 4.091 4.120 -0.000 0.000 0.258 198 V C 0.858 176.785 176.094 -0.279 0.000 1.159 198 V CA 0.279 62.363 62.300 -0.360 0.000 1.125 198 V CB -0.436 30.805 31.823 -0.971 0.000 0.774 198 V HN 0.550 nan 8.190 nan 0.000 0.464 199 Q N 0.285 119.948 119.800 -0.228 0.000 2.475 199 Q HA -0.222 4.118 4.340 -0.000 0.000 0.280 199 Q C -0.290 175.664 176.000 -0.077 0.000 1.234 199 Q CA 1.024 56.756 55.803 -0.118 0.000 0.873 199 Q CB -1.113 27.574 28.738 -0.085 0.000 1.256 199 Q HN 0.641 nan 8.270 nan 0.000 0.475 200 D N -1.050 119.306 120.400 -0.072 0.000 2.523 200 D HA 0.416 5.055 4.640 -0.000 0.000 0.236 200 D C -0.548 175.899 176.300 0.244 0.000 1.094 200 D CA -0.761 53.294 54.000 0.091 0.000 0.942 200 D CB 1.928 42.823 40.800 0.157 0.000 1.447 200 D HN -0.073 nan 8.370 nan 0.000 0.479 201 V N 3.778 123.802 119.914 0.184 0.000 2.450 201 V HA 0.189 4.309 4.120 -0.000 0.000 0.281 201 V C -1.786 174.396 176.094 0.145 0.000 1.019 201 V CA -0.742 61.645 62.300 0.144 0.000 1.062 201 V CB 0.330 32.193 31.823 0.067 0.000 0.979 201 V HN 0.400 nan 8.190 nan 0.000 0.477 202 P HA 0.257 nan 4.420 nan 0.000 0.276 202 P C -0.778 176.426 177.300 -0.161 0.000 1.230 202 P CA -0.304 62.697 63.100 -0.166 0.000 0.776 202 P CB 0.696 32.362 31.700 -0.058 0.000 0.888 203 K N 2.518 122.769 120.400 -0.247 0.000 2.604 203 K HA 0.357 4.677 4.320 -0.000 0.000 0.247 203 K C -0.954 175.566 176.600 -0.132 0.000 0.956 203 K CA -0.860 55.345 56.287 -0.137 0.000 0.896 203 K CB 1.979 34.426 32.500 -0.089 0.000 1.131 203 K HN 0.194 nan 8.250 nan 0.000 0.440 204 V N 2.069 121.924 119.914 -0.099 0.000 2.364 204 V HA 0.391 4.510 4.120 -0.000 0.000 0.272 204 V C 0.166 176.223 176.094 -0.061 0.000 1.036 204 V CA -0.824 61.427 62.300 -0.082 0.000 0.880 204 V CB 1.171 32.945 31.823 -0.082 0.000 0.991 204 V HN 0.775 nan 8.190 nan 0.000 0.460 205 A N 7.126 129.922 122.820 -0.040 0.000 2.260 205 A HA 0.758 5.078 4.320 -0.000 0.000 0.314 205 A C -0.104 177.368 177.584 -0.185 0.000 1.257 205 A CA -0.569 51.408 52.037 -0.101 0.000 0.871 205 A CB 0.481 19.421 19.000 -0.101 0.000 1.166 205 A HN 0.798 nan 8.150 nan 0.000 0.522 206 M N 4.567 124.058 119.600 -0.182 0.000 2.111 206 M HA 0.270 4.750 4.480 -0.000 0.000 0.351 206 M C -0.802 175.358 176.300 -0.234 0.000 1.214 206 M CA 0.166 55.346 55.300 -0.200 0.000 1.120 206 M CB 0.156 32.676 32.600 -0.134 0.000 1.443 206 M HN 0.530 nan 8.290 nan 0.000 0.429 207 L N 1.530 122.560 121.223 -0.322 0.000 2.395 207 L HA 0.517 4.857 4.340 -0.000 0.000 0.269 207 L C 0.535 177.287 176.870 -0.196 0.000 1.133 207 L CA -0.025 54.614 54.840 -0.336 0.000 0.812 207 L CB 1.429 43.184 42.059 -0.507 0.000 1.125 207 L HN 0.704 nan 8.230 nan 0.000 0.452 208 S N -0.788 114.809 115.700 -0.172 0.000 2.643 208 S HA 0.263 4.733 4.470 -0.000 0.000 0.270 208 S C 0.009 174.563 174.600 -0.076 0.000 1.166 208 S CA -0.634 57.489 58.200 -0.129 0.000 0.815 208 S CB 0.868 63.922 63.200 -0.243 0.000 1.139 208 S HN 0.513 nan 8.310 nan 0.000 0.472 209 Y N 0.518 120.780 120.300 -0.062 0.000 2.583 209 Y HA 0.508 5.058 4.550 -0.001 0.000 0.293 209 Y C 0.755 176.622 175.900 -0.055 0.000 1.157 209 Y CA 0.386 58.453 58.100 -0.055 0.000 1.315 209 Y CB -0.245 38.192 38.460 -0.039 0.000 1.021 209 Y HN 0.291 nan 8.280 nan 0.000 0.536 210 S N 0.360 115.760 115.700 -0.499 0.000 2.509 210 S HA 0.517 4.987 4.470 -0.000 0.000 0.297 210 S C -0.520 173.944 174.600 -0.227 0.000 1.118 210 S CA -0.579 57.381 58.200 -0.399 0.000 1.074 210 S CB 1.174 64.028 63.200 -0.577 0.000 1.038 210 S HN 0.264 nan 8.310 nan 0.000 0.498 211 T N 5.501 119.965 114.554 -0.150 0.000 2.874 211 T HA 0.369 4.719 4.350 -0.000 0.000 0.321 211 T C -0.990 173.649 174.700 -0.102 0.000 1.075 211 T CA -0.549 61.480 62.100 -0.119 0.000 0.966 211 T CB 0.298 69.113 68.868 -0.090 0.000 1.001 211 T HN 0.759 nan 8.240 nan 0.000 0.476 212 K N 2.641 122.976 120.400 -0.108 0.000 5.163 212 K HA -0.253 4.067 4.320 -0.000 0.000 0.320 212 K C 1.189 177.745 176.600 -0.074 0.000 0.822 212 K CA 0.790 57.026 56.287 -0.086 0.000 0.981 212 K CB -1.393 31.065 32.500 -0.070 0.000 1.877 212 K HN 1.155 nan 8.250 nan 0.000 0.400 213 G N -0.110 108.642 108.800 -0.080 0.000 2.345 213 G HA2 -0.410 3.549 3.960 -0.000 0.000 0.218 213 G HA3 -0.410 3.549 3.960 -0.000 0.000 0.218 213 G C 0.990 175.851 174.900 -0.064 0.000 1.058 213 G CA 0.797 45.859 45.100 -0.063 0.000 0.632 213 G HN 0.831 nan 8.290 nan 0.000 0.508 214 S N 0.523 116.179 115.700 -0.073 0.000 2.387 214 S HA 0.428 4.897 4.470 -0.000 0.000 0.230 214 S C 1.217 175.798 174.600 -0.032 0.000 1.035 214 S CA 2.063 60.233 58.200 -0.050 0.000 1.014 214 S CB -0.151 63.019 63.200 -0.050 0.000 0.836 214 S HN 2.253 nan 8.310 nan 0.000 0.466 215 A N 0.224 123.003 122.820 -0.068 0.000 2.527 215 A HA 0.784 5.104 4.320 -0.000 0.000 0.293 215 A C -1.110 176.446 177.584 -0.047 0.000 1.117 215 A CA -1.037 50.995 52.037 -0.007 0.000 0.723 215 A CB 1.307 20.371 19.000 0.108 0.000 1.313 215 A HN 0.209 nan 8.150 nan 0.000 0.411 216 K N 1.037 121.449 120.400 0.020 0.000 2.541 216 K HA 0.639 4.959 4.320 -0.000 0.000 0.250 216 K C -1.084 175.549 176.600 0.056 0.000 0.950 216 K CA -0.270 56.021 56.287 0.007 0.000 0.805 216 K CB 1.958 34.457 32.500 -0.002 0.000 1.166 216 K HN 1.057 nan 8.250 nan 0.000 0.430 217 S N 0.241 115.977 115.700 0.059 0.000 2.672 217 S HA 0.239 4.709 4.470 -0.000 0.000 0.271 217 S C 0.752 175.383 174.600 0.052 0.000 1.171 217 S CA -0.905 57.343 58.200 0.079 0.000 0.817 217 S CB 1.840 65.134 63.200 0.157 0.000 1.150 217 S HN 0.635 nan 8.310 nan 0.000 0.478 218 K N 0.031 120.460 120.400 0.049 0.000 2.127 218 K HA -0.071 4.248 4.320 -0.000 0.000 0.208 218 K C 1.630 178.254 176.600 0.040 0.000 1.047 218 K CA 1.991 58.299 56.287 0.035 0.000 0.927 218 K CB -0.704 31.815 32.500 0.032 0.000 0.716 218 K HN 0.638 nan 8.250 nan 0.000 0.450 219 L N -0.345 120.922 121.223 0.072 0.000 2.044 219 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 219 L C 2.554 179.438 176.870 0.023 0.000 1.075 219 L CA 1.478 56.364 54.840 0.076 0.000 0.747 219 L CB -0.756 41.401 42.059 0.163 0.000 0.903 219 L HN 0.217 nan 8.230 nan 0.000 0.435 220 T N -0.400 114.150 114.554 -0.007 0.000 2.759 220 T HA -0.194 4.155 4.350 -0.000 0.000 0.269 220 T C 1.728 176.386 174.700 -0.070 0.000 1.042 220 T CA 1.509 63.542 62.100 -0.112 0.000 1.140 220 T CB -0.113 68.650 68.868 -0.176 0.000 0.864 220 T HN 0.384 nan 8.240 nan 0.000 0.455 221 E N 0.770 120.950 120.200 -0.032 0.000 2.107 221 E HA 0.075 4.425 4.350 -0.000 0.000 0.191 221 E C 1.662 178.250 176.600 -0.021 0.000 0.982 221 E CA 0.668 57.053 56.400 -0.025 0.000 0.809 221 E CB -0.033 29.661 29.700 -0.011 0.000 0.756 221 E HN 0.345 nan 8.360 nan 0.000 0.459 222 A N 0.916 123.730 122.820 -0.010 0.000 2.604 222 A HA 0.098 4.418 4.320 -0.000 0.000 0.248 222 A C 0.845 178.418 177.584 -0.018 0.000 1.466 222 A CA 0.412 52.444 52.037 -0.007 0.000 1.222 222 A CB -0.257 18.747 19.000 0.007 0.000 0.945 222 A HN 0.096 nan 8.150 nan 0.000 0.600 223 T N -1.147 113.385 114.554 -0.037 0.000 3.602 223 T HA 0.071 4.421 4.350 -0.000 0.000 0.287 223 T C 1.735 176.397 174.700 -0.063 0.000 0.967 223 T CA 0.595 62.662 62.100 -0.055 0.000 1.111 223 T CB -0.432 68.387 68.868 -0.082 0.000 1.156 223 T HN 0.473 nan 8.240 nan 0.000 0.470 224 I N 1.626 122.156 120.570 -0.067 0.000 2.226 224 I HA -0.003 4.167 4.170 -0.000 0.000 0.245 224 I C 2.660 178.749 176.117 -0.046 0.000 1.100 224 I CA 1.637 62.900 61.300 -0.062 0.000 1.374 224 I CB -1.122 36.840 38.000 -0.063 0.000 1.057 224 I HN 0.200 nan 8.210 nan 0.000 0.413 225 A N 1.936 124.734 122.820 -0.037 0.000 1.849 225 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 225 A C 2.567 180.136 177.584 -0.026 0.000 1.202 225 A CA 2.876 54.897 52.037 -0.027 0.000 0.629 225 A CB -1.196 17.793 19.000 -0.019 0.000 0.834 225 A HN 0.527 nan 8.150 nan 0.000 0.447 226 S N -0.690 114.994 115.700 -0.026 0.000 2.370 226 S HA -0.146 4.323 4.470 -0.000 0.000 0.226 226 S C 2.047 176.627 174.600 -0.033 0.000 1.033 226 S CA 1.758 59.943 58.200 -0.024 0.000 1.011 226 S CB -0.681 62.506 63.200 -0.023 0.000 0.852 226 S HN 0.716 nan 8.310 nan 0.000 0.457 227 T N 2.022 116.549 114.554 -0.044 0.000 2.665 227 T HA -0.128 4.221 4.350 -0.000 0.000 0.268 227 T C 1.822 176.499 174.700 -0.038 0.000 1.035 227 T CA 1.347 63.417 62.100 -0.049 0.000 1.151 227 T CB -0.175 68.657 68.868 -0.060 0.000 0.862 227 T HN 0.397 nan 8.240 nan 0.000 0.438 228 K N 0.031 120.411 120.400 -0.034 0.000 2.044 228 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 228 K C 2.211 178.798 176.600 -0.022 0.000 1.049 228 K CA 0.494 56.764 56.287 -0.028 0.000 0.945 228 K CB -0.365 32.119 32.500 -0.026 0.000 0.724 228 K HN 0.107 nan 8.250 nan 0.000 0.440 229 L N 1.692 122.903 121.223 -0.019 0.000 1.978 229 L HA -0.250 4.090 4.340 -0.000 0.000 0.218 229 L C 2.203 179.064 176.870 -0.015 0.000 1.075 229 L CA 2.293 57.124 54.840 -0.015 0.000 0.767 229 L CB -0.945 41.107 42.059 -0.012 0.000 0.890 229 L HN 0.161 nan 8.230 nan 0.000 0.434 230 A N -1.292 121.517 122.820 -0.018 0.000 1.908 230 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 230 A C 2.197 179.770 177.584 -0.020 0.000 1.181 230 A CA 1.951 53.976 52.037 -0.019 0.000 0.627 230 A CB -0.757 18.229 19.000 -0.024 0.000 0.818 230 A HN 0.725 nan 8.150 nan 0.000 0.445 231 Q N -1.474 118.312 119.800 -0.023 0.000 2.541 231 Q HA -0.082 4.258 4.340 -0.000 0.000 0.215 231 Q C 1.523 177.512 176.000 -0.018 0.000 0.977 231 Q CA 0.973 56.762 55.803 -0.023 0.000 0.934 231 Q CB 0.099 28.821 28.738 -0.026 0.000 0.988 231 Q HN 0.713 nan 8.270 nan 0.000 0.521 232 E N -0.798 119.393 120.200 -0.016 0.000 2.500 232 E HA -0.024 4.326 4.350 -0.000 0.000 0.217 232 E C 1.379 177.973 176.600 -0.010 0.000 0.848 232 E CA -0.048 56.344 56.400 -0.013 0.000 1.217 232 E CB 0.441 30.133 29.700 -0.013 0.000 1.217 232 E HN 0.197 nan 8.360 nan 0.000 0.573 233 L N 1.228 122.446 121.223 -0.010 0.000 2.056 233 L HA 0.130 4.470 4.340 -0.000 0.000 0.207 233 L C 0.747 177.613 176.870 -0.007 0.000 1.078 233 L CA 1.666 56.501 54.840 -0.007 0.000 0.749 233 L CB -0.528 41.528 42.059 -0.006 0.000 0.901 233 L HN 0.014 nan 8.230 nan 0.000 0.433 234 A N 0.163 122.977 122.820 -0.009 0.000 2.978 234 A HA 0.515 4.834 4.320 -0.000 0.000 0.341 234 A C -1.774 175.804 177.584 -0.011 0.000 1.105 234 A CA -0.843 51.189 52.037 -0.008 0.000 0.819 234 A CB 0.086 19.081 19.000 -0.008 0.000 1.080 234 A HN 0.233 nan 8.150 nan 0.000 0.476 235 P HA -0.102 nan 4.420 nan 0.000 0.220 235 P C 0.286 177.580 177.300 -0.010 0.000 1.152 235 P CA 1.002 64.096 63.100 -0.011 0.000 0.812 235 P CB 0.317 32.011 31.700 -0.009 0.000 0.792 236 D N 0.041 120.437 120.400 -0.007 0.000 2.350 236 D HA 0.012 4.652 4.640 -0.000 0.000 0.216 236 D C 1.112 177.408 176.300 -0.007 0.000 0.968 236 D CA 0.534 54.531 54.000 -0.006 0.000 0.894 236 D CB -0.106 40.692 40.800 -0.003 0.000 0.909 236 D HN 0.296 nan 8.370 nan 0.000 0.520 237 I N 1.261 121.826 120.570 -0.009 0.000 2.474 237 I HA 0.154 4.324 4.170 -0.000 0.000 0.287 237 I C 0.602 176.707 176.117 -0.020 0.000 1.048 237 I CA -0.809 60.483 61.300 -0.013 0.000 1.383 237 I CB 1.199 39.190 38.000 -0.014 0.000 1.412 237 I HN -0.164 nan 8.210 nan 0.000 0.531 238 A N 8.587 131.393 122.820 -0.025 0.000 2.444 238 A HA 0.503 4.823 4.320 -0.000 0.000 0.287 238 A C -0.176 177.382 177.584 -0.043 0.000 1.195 238 A CA 0.161 52.179 52.037 -0.032 0.000 0.858 238 A CB -0.518 18.462 19.000 -0.033 0.000 1.117 238 A HN 0.630 nan 8.150 nan 0.000 0.521 239 I N 1.858 122.404 120.570 -0.040 0.000 2.647 239 I HA 0.537 4.707 4.170 -0.000 0.000 0.295 239 I C -0.946 175.142 176.117 -0.049 0.000 1.078 239 I CA -0.713 60.559 61.300 -0.048 0.000 1.048 239 I CB 2.607 40.581 38.000 -0.044 0.000 1.239 239 I HN 0.560 nan 8.210 nan 0.000 0.421 240 D N 2.120 122.484 120.400 -0.060 0.000 2.648 240 D HA 0.783 5.423 4.640 -0.000 0.000 0.244 240 D C -0.930 175.321 176.300 -0.081 0.000 1.244 240 D CA 0.054 54.017 54.000 -0.063 0.000 0.772 240 D CB 2.706 43.472 40.800 -0.056 0.000 1.379 240 D HN 0.877 nan 8.370 nan 0.000 0.428 241 G N 0.697 109.447 108.800 -0.083 0.000 2.349 241 G HA2 0.463 4.423 3.960 -0.000 0.000 0.294 241 G HA3 0.463 4.423 3.960 -0.000 0.000 0.294 241 G C -1.453 173.388 174.900 -0.097 0.000 1.380 241 G CA -0.788 44.250 45.100 -0.104 0.000 0.811 241 G HN 0.366 nan 8.290 nan 0.000 0.519 242 E N -0.515 119.616 120.200 -0.116 0.000 2.366 242 E HA 0.629 4.979 4.350 -0.000 0.000 0.266 242 E C -0.247 176.262 176.600 -0.150 0.000 1.051 242 E CA -0.074 56.238 56.400 -0.146 0.000 0.884 242 E CB 1.365 30.955 29.700 -0.184 0.000 1.006 242 E HN 0.426 nan 8.360 nan 0.000 0.417 243 L N 2.101 123.221 121.223 -0.171 0.000 2.436 243 L HA 0.312 4.651 4.340 -0.000 0.000 0.268 243 L C -0.049 176.700 176.870 -0.202 0.000 0.974 243 L CA -0.954 53.784 54.840 -0.170 0.000 0.826 243 L CB 1.798 43.757 42.059 -0.166 0.000 1.291 243 L HN 0.413 nan 8.230 nan 0.000 0.406 244 Q N 0.631 120.330 119.800 -0.168 0.000 2.492 244 Q HA 0.109 4.449 4.340 -0.000 0.000 0.238 244 Q C 1.017 176.888 176.000 -0.215 0.000 1.045 244 Q CA -0.371 55.335 55.803 -0.162 0.000 0.934 244 Q CB 1.630 30.308 28.738 -0.099 0.000 1.276 244 Q HN 0.470 nan 8.270 nan 0.000 0.521 245 V N 1.538 121.307 119.914 -0.241 0.000 2.332 245 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 245 V C 1.775 177.772 176.094 -0.163 0.000 1.055 245 V CA 2.302 64.424 62.300 -0.297 0.000 1.038 245 V CB -0.760 30.920 31.823 -0.239 0.000 0.651 245 V HN 0.916 nan 8.190 nan 0.000 0.450 246 D N 1.292 121.627 120.400 -0.109 0.000 2.097 246 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 246 D C 2.102 178.338 176.300 -0.106 0.000 0.989 246 D CA 1.723 55.668 54.000 -0.091 0.000 0.827 246 D CB -0.715 40.056 40.800 -0.050 0.000 0.966 246 D HN 0.381 nan 8.370 nan 0.000 0.456 247 A N 1.521 124.283 122.820 -0.097 0.000 1.892 247 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 247 A C 2.529 180.058 177.584 -0.092 0.000 1.188 247 A CA 3.055 55.039 52.037 -0.088 0.000 0.631 247 A CB -1.192 17.755 19.000 -0.089 0.000 0.822 247 A HN 0.413 nan 8.150 nan 0.000 0.447 248 A N 0.250 123.003 122.820 -0.112 0.000 1.873 248 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 248 A C 2.122 179.703 177.584 -0.005 0.000 1.193 248 A CA 2.009 54.003 52.037 -0.073 0.000 0.629 248 A CB -0.662 18.247 19.000 -0.151 0.000 0.826 248 A HN 1.144 nan 8.150 nan 0.000 0.447 249 I N -4.036 116.504 120.570 -0.049 0.000 4.035 249 I HA 0.285 4.454 4.170 -0.000 0.000 0.321 249 I C -0.404 175.446 176.117 -0.446 0.000 1.289 249 I CA -0.067 61.154 61.300 -0.132 0.000 1.236 249 I CB 0.540 38.492 38.000 -0.079 0.000 1.076 249 I HN -0.079 nan 8.210 nan 0.000 0.418 250 V N 3.994 123.696 119.914 -0.352 0.000 2.333 250 V HA 0.309 4.429 4.120 -0.000 0.000 0.274 250 V C -1.517 174.517 176.094 -0.100 0.000 1.028 250 V CA -1.103 61.012 62.300 -0.308 0.000 0.851 250 V CB 0.922 32.629 31.823 -0.194 0.000 1.000 250 V HN -0.001 nan 8.190 nan 0.000 0.456 251 P HA -0.158 nan 4.420 nan 0.000 0.215 251 P C 1.593 178.899 177.300 0.010 0.000 1.153 251 P CA 0.932 64.036 63.100 0.007 0.000 0.853 251 P CB 0.309 32.036 31.700 0.045 0.000 0.788 252 K N -0.082 120.334 120.400 0.026 0.000 2.211 252 K HA -0.057 4.262 4.320 -0.000 0.000 0.203 252 K C 1.546 178.151 176.600 0.009 0.000 1.050 252 K CA 1.369 57.670 56.287 0.024 0.000 0.945 252 K CB -1.111 31.412 32.500 0.039 0.000 0.732 252 K HN -0.055 nan 8.250 nan 0.000 0.451 253 V N 0.947 120.859 119.914 -0.003 0.000 2.302 253 V HA -0.055 4.065 4.120 -0.000 0.000 0.243 253 V C 2.437 178.517 176.094 -0.024 0.000 1.036 253 V CA 1.594 63.885 62.300 -0.015 0.000 1.020 253 V CB -0.979 30.827 31.823 -0.028 0.000 0.657 253 V HN 0.474 nan 8.190 nan 0.000 0.453 254 A N 0.472 123.273 122.820 -0.032 0.000 1.958 254 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 254 A C 2.165 179.736 177.584 -0.021 0.000 1.178 254 A CA 2.174 54.192 52.037 -0.032 0.000 0.642 254 A CB -0.741 18.239 19.000 -0.033 0.000 0.816 254 A HN 0.657 nan 8.150 nan 0.000 0.453 255 A N -1.197 121.616 122.820 -0.011 0.000 2.252 255 A HA 0.321 4.640 4.320 -0.000 0.000 0.207 255 A C 1.820 179.401 177.584 -0.006 0.000 1.194 255 A CA 1.258 53.291 52.037 -0.005 0.000 0.809 255 A CB -0.293 18.708 19.000 0.002 0.000 0.814 255 A HN 0.449 nan 8.150 nan 0.000 0.482 256 S N -0.834 114.860 115.700 -0.010 0.000 3.039 256 S HA 0.080 4.550 4.470 -0.000 0.000 0.251 256 S C 1.637 176.227 174.600 -0.017 0.000 1.064 256 S CA 0.214 58.408 58.200 -0.010 0.000 0.822 256 S CB -0.054 63.142 63.200 -0.007 0.000 0.802 256 S HN 0.534 nan 8.310 nan 0.000 0.519 257 K N 1.711 122.098 120.400 -0.022 0.000 2.155 257 K HA 0.204 4.523 4.320 -0.000 0.000 0.203 257 K C 0.656 177.235 176.600 -0.034 0.000 1.052 257 K CA 1.104 57.374 56.287 -0.030 0.000 0.948 257 K CB 0.030 32.508 32.500 -0.037 0.000 0.728 257 K HN 0.300 nan 8.250 nan 0.000 0.448 258 A N 1.966 124.767 122.820 -0.033 0.000 3.176 258 A HA 0.247 4.567 4.320 -0.000 0.000 0.265 258 A C -2.646 174.921 177.584 -0.028 0.000 0.936 258 A CA -1.151 50.864 52.037 -0.036 0.000 1.033 258 A CB 0.103 19.076 19.000 -0.045 0.000 1.158 258 A HN -0.048 nan 8.150 nan 0.000 0.485 259 P HA 0.253 nan 4.420 nan 0.000 0.269 259 P C 1.044 178.333 177.300 -0.018 0.000 1.215 259 P CA 1.661 64.751 63.100 -0.017 0.000 0.780 259 P CB 0.765 32.456 31.700 -0.014 0.000 0.898 260 G N 1.087 109.878 108.800 -0.014 0.000 2.180 260 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.263 260 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.263 260 G C 0.282 175.171 174.900 -0.018 0.000 0.989 260 G CA 0.243 45.334 45.100 -0.014 0.000 0.692 260 G HN 0.618 nan 8.290 nan 0.000 0.526 261 S N 1.303 116.990 115.700 -0.021 0.000 2.549 261 S HA 0.411 4.880 4.470 -0.000 0.000 0.279 261 S C -0.008 174.579 174.600 -0.021 0.000 1.321 261 S CA -0.301 57.884 58.200 -0.025 0.000 1.054 261 S CB 1.592 64.774 63.200 -0.031 0.000 0.899 261 S HN 0.337 nan 8.310 nan 0.000 0.497 262 P HA -0.024 nan 4.420 nan 0.000 0.223 262 P C 0.767 178.054 177.300 -0.023 0.000 1.151 262 P CA 0.815 63.903 63.100 -0.021 0.000 0.787 262 P CB 0.232 31.918 31.700 -0.023 0.000 0.788 263 V N -0.608 119.289 119.914 -0.028 0.000 3.058 263 V HA 0.262 4.382 4.120 -0.000 0.000 0.233 263 V C 1.205 177.286 176.094 -0.023 0.000 1.255 263 V CA 0.351 62.634 62.300 -0.028 0.000 1.267 263 V CB -1.014 30.786 31.823 -0.038 0.000 1.049 263 V HN 0.020 nan 8.190 nan 0.000 0.486 264 A N 1.080 123.880 122.820 -0.033 0.000 2.583 264 A HA 0.345 4.665 4.320 -0.000 0.000 0.249 264 A C 1.612 179.181 177.584 -0.027 0.000 1.035 264 A CA 1.306 53.320 52.037 -0.038 0.000 0.777 264 A CB -1.034 17.939 19.000 -0.045 0.000 0.942 264 A HN 1.698 nan 8.150 nan 0.000 0.516 265 G N 1.957 110.739 108.800 -0.030 0.000 2.194 265 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.236 265 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.236 265 G C 0.389 175.289 174.900 0.000 0.000 0.987 265 G CA 0.603 45.687 45.100 -0.028 0.000 0.635 265 G HN 1.202 nan 8.290 nan 0.000 0.520 266 K N -0.258 120.150 120.400 0.014 0.000 2.609 266 K HA 0.692 5.012 4.320 -0.000 0.000 0.195 266 K C 0.589 177.202 176.600 0.022 0.000 1.144 266 K CA 0.196 56.499 56.287 0.026 0.000 1.084 266 K CB 1.403 33.911 32.500 0.013 0.000 0.877 266 K HN 0.748 nan 8.250 nan 0.000 0.540 267 A N 2.177 125.038 122.820 0.068 0.000 2.425 267 A HA 0.261 4.580 4.320 -0.000 0.000 0.249 267 A C 0.379 178.016 177.584 0.090 0.000 1.084 267 A CA -0.145 51.951 52.037 0.099 0.000 0.781 267 A CB 0.030 19.160 19.000 0.216 0.000 1.019 267 A HN 0.525 nan 8.150 nan 0.000 0.490 268 N N -0.243 118.403 118.700 -0.089 0.000 2.082 268 N HA 0.151 4.891 4.740 -0.000 0.000 0.228 268 N C -0.965 174.362 175.510 -0.305 0.000 1.341 268 N CA 0.095 52.966 53.050 -0.298 0.000 0.873 268 N CB 0.385 38.626 38.487 -0.410 0.000 1.137 268 N HN 0.245 nan 8.380 nan 0.000 0.505 269 V N 1.635 121.422 119.914 -0.212 0.000 2.487 269 V HA 0.516 4.635 4.120 -0.000 0.000 0.298 269 V C -1.326 174.868 176.094 0.166 0.000 1.028 269 V CA -0.660 61.584 62.300 -0.094 0.000 0.860 269 V CB 1.438 33.123 31.823 -0.229 0.000 0.991 269 V HN -0.040 nan 8.190 nan 0.000 0.427 270 F N 5.090 124.938 119.950 -0.169 0.000 2.426 270 F HA 0.619 5.146 4.527 -0.000 0.000 0.348 270 F C -0.074 175.324 175.800 -0.671 0.000 1.124 270 F CA -1.690 55.982 58.000 -0.546 0.000 1.008 270 F CB 1.630 40.063 39.000 -0.946 0.000 1.139 270 F HN 0.174 nan 8.300 nan 0.000 0.452 271 I N 4.725 124.984 120.570 -0.518 0.000 2.406 271 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 271 I C -0.569 175.207 176.117 -0.569 0.000 0.999 271 I CA -0.857 60.210 61.300 -0.388 0.000 1.124 271 I CB 1.258 39.165 38.000 -0.155 0.000 1.289 271 I HN 0.273 nan 8.210 nan 0.000 0.441 272 F N 6.345 126.300 119.950 0.009 0.000 2.450 272 F HA 0.420 4.946 4.527 -0.001 0.000 0.332 272 F C -1.319 174.486 175.800 0.008 0.000 1.093 272 F CA -1.584 56.411 58.000 -0.008 0.000 1.003 272 F CB 0.985 40.000 39.000 0.025 0.000 1.151 272 F HN 0.306 nan 8.300 nan 0.000 0.474 273 P HA -0.089 nan 4.420 nan 0.000 0.216 273 P C -0.991 176.377 177.300 0.114 0.000 1.150 273 P CA 1.514 64.678 63.100 0.107 0.000 0.837 273 P CB 0.042 31.797 31.700 0.092 0.000 0.786 274 D N -4.571 115.915 120.400 0.144 0.000 2.692 274 D HA 0.081 4.721 4.640 -0.000 0.000 0.290 274 D C -0.005 176.356 176.300 0.102 0.000 1.281 274 D CA -0.756 53.307 54.000 0.106 0.000 0.804 274 D CB -0.154 40.688 40.800 0.070 0.000 1.331 274 D HN -0.270 nan 8.370 nan 0.000 0.432 275 L N 0.459 121.726 121.223 0.074 0.000 2.418 275 L HA 0.223 4.563 4.340 -0.000 0.000 0.218 275 L C 1.172 178.047 176.870 0.008 0.000 1.125 275 L CA 1.264 56.138 54.840 0.057 0.000 0.835 275 L CB -1.022 41.078 42.059 0.069 0.000 0.953 275 L HN 0.400 nan 8.230 nan 0.000 0.454 276 N N -0.692 118.011 118.700 0.005 0.000 2.058 276 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 276 N C 1.870 177.341 175.510 -0.065 0.000 1.037 276 N CA 1.951 54.988 53.050 -0.021 0.000 0.848 276 N CB -0.660 37.822 38.487 -0.009 0.000 1.021 276 N HN 0.402 nan 8.380 nan 0.000 0.422 277 C N 0.117 119.386 119.300 -0.052 0.000 2.453 277 C HA 0.010 4.470 4.460 -0.000 0.000 0.277 277 C C 2.757 177.485 174.990 -0.437 0.000 1.262 277 C CA 0.708 59.662 59.018 -0.106 0.000 1.718 277 C CB -1.409 26.382 27.740 0.084 0.000 2.031 277 C HN 0.537 nan 8.230 nan 0.000 0.480 278 G N 0.479 108.993 108.800 -0.477 0.000 2.459 278 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 278 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 278 G C 1.461 176.093 174.900 -0.447 0.000 1.183 278 G CA 1.603 46.179 45.100 -0.874 0.000 0.776 278 G HN 0.607 nan 8.290 nan 0.000 0.552 279 N N 0.263 118.869 118.700 -0.158 0.000 2.080 279 N HA -0.007 4.733 4.740 -0.000 0.000 0.189 279 N C 2.290 177.689 175.510 -0.185 0.000 1.036 279 N CA 1.017 54.040 53.050 -0.045 0.000 0.846 279 N CB -0.230 38.257 38.487 -0.001 0.000 1.015 279 N HN 0.356 nan 8.380 nan 0.000 0.423 280 I N 0.506 120.968 120.570 -0.181 0.000 2.143 280 I HA -0.375 3.795 4.170 -0.000 0.000 0.245 280 I C 2.244 178.251 176.117 -0.184 0.000 1.068 280 I CA 1.536 62.728 61.300 -0.180 0.000 1.326 280 I CB -0.517 37.407 38.000 -0.125 0.000 1.028 280 I HN 0.252 nan 8.210 nan 0.000 0.412 281 A N 0.382 123.086 122.820 -0.194 0.000 1.902 281 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 281 A C 2.279 179.949 177.584 0.143 0.000 1.181 281 A CA 1.973 53.982 52.037 -0.047 0.000 0.623 281 A CB -1.072 17.811 19.000 -0.194 0.000 0.818 281 A HN 0.642 nan 8.150 nan 0.000 0.443 282 Y N 0.254 120.550 120.300 -0.005 0.000 2.200 282 Y HA -0.070 4.479 4.550 -0.000 0.000 0.290 282 Y C 1.910 177.665 175.900 -0.243 0.000 1.137 282 Y CA 1.712 59.710 58.100 -0.171 0.000 1.163 282 Y CB -0.288 37.889 38.460 -0.473 0.000 0.988 282 Y HN 0.085 nan 8.280 nan 0.000 0.518 283 K N 0.917 120.773 120.400 -0.907 0.000 2.097 283 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 283 K C 2.205 178.600 176.600 -0.342 0.000 1.049 283 K CA 1.715 57.534 56.287 -0.781 0.000 0.933 283 K CB -0.484 31.639 32.500 -0.629 0.000 0.717 283 K HN 0.492 nan 8.250 nan 0.000 0.442 284 I N 0.971 121.416 120.570 -0.209 0.000 2.315 284 I HA -0.239 3.930 4.170 -0.000 0.000 0.248 284 I C 2.469 178.552 176.117 -0.057 0.000 1.117 284 I CA 0.855 62.096 61.300 -0.099 0.000 1.404 284 I CB -0.302 37.670 38.000 -0.046 0.000 1.071 284 I HN 0.065 nan 8.210 nan 0.000 0.419 285 A N 0.081 122.881 122.820 -0.033 0.000 1.858 285 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 285 A C 2.303 179.855 177.584 -0.054 0.000 1.190 285 A CA 1.821 53.852 52.037 -0.010 0.000 0.617 285 A CB -0.733 18.250 19.000 -0.027 0.000 0.827 285 A HN 0.479 nan 8.150 nan 0.000 0.443 286 Q N -1.082 118.657 119.800 -0.101 0.000 2.020 286 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 286 Q C 2.181 178.133 176.000 -0.080 0.000 0.982 286 Q CA 1.499 57.248 55.803 -0.090 0.000 0.838 286 Q CB -0.062 28.618 28.738 -0.096 0.000 0.899 286 Q HN 0.477 nan 8.270 nan 0.000 0.423 287 R N -0.325 120.113 120.500 -0.104 0.000 2.140 287 R HA 0.105 4.445 4.340 -0.000 0.000 0.213 287 R C 2.135 178.405 176.300 -0.051 0.000 1.059 287 R CA 0.593 56.645 56.100 -0.080 0.000 1.000 287 R CB -0.051 30.188 30.300 -0.101 0.000 0.910 287 R HN 0.356 nan 8.270 nan 0.000 0.455 288 L N -0.648 120.548 121.223 -0.044 0.000 2.388 288 L HA 0.273 4.613 4.340 -0.000 0.000 0.209 288 L C 1.867 178.735 176.870 -0.004 0.000 1.061 288 L CA 0.530 55.356 54.840 -0.022 0.000 0.834 288 L CB -0.142 41.905 42.059 -0.020 0.000 1.029 288 L HN -0.003 nan 8.230 nan 0.000 0.473 289 A N -0.381 122.440 122.820 0.002 0.000 2.275 289 A HA 0.039 4.359 4.320 -0.000 0.000 0.212 289 A C 0.978 178.571 177.584 0.016 0.000 1.201 289 A CA -0.031 52.020 52.037 0.022 0.000 0.843 289 A CB -0.232 18.795 19.000 0.045 0.000 0.873 289 A HN 0.345 nan 8.150 nan 0.000 0.492 290 K N -1.490 118.908 120.400 -0.003 0.000 3.088 290 K HA -0.213 4.106 4.320 -0.000 0.000 0.273 290 K C 0.352 176.950 176.600 -0.003 0.000 1.111 290 K CA 0.300 56.584 56.287 -0.006 0.000 0.803 290 K CB -2.363 30.140 32.500 0.004 0.000 1.226 290 K HN 0.747 nan 8.250 nan 0.000 0.485 291 A N 1.510 124.324 122.820 -0.009 0.000 2.462 291 A HA 0.232 4.551 4.320 -0.000 0.000 0.243 291 A C 0.282 177.835 177.584 -0.053 0.000 1.076 291 A CA -0.148 51.882 52.037 -0.011 0.000 0.773 291 A CB 0.484 19.470 19.000 -0.023 0.000 1.010 291 A HN 0.289 nan 8.150 nan 0.000 0.493 292 E N 0.831 120.991 120.200 -0.067 0.000 2.316 292 E HA 0.506 4.856 4.350 -0.000 0.000 0.275 292 E C -0.240 176.175 176.600 -0.309 0.000 1.029 292 E CA 0.428 56.707 56.400 -0.201 0.000 0.871 292 E CB 0.851 30.437 29.700 -0.189 0.000 1.022 292 E HN 0.774 nan 8.360 nan 0.000 0.418 293 A N 5.042 127.653 122.820 -0.349 0.000 2.318 293 A HA 0.547 4.866 4.320 -0.000 0.000 0.317 293 A C -1.588 175.813 177.584 -0.304 0.000 1.159 293 A CA -0.611 51.304 52.037 -0.203 0.000 0.799 293 A CB 0.419 19.435 19.000 0.027 0.000 1.194 293 A HN 0.641 nan 8.150 nan 0.000 0.479 294 Y N 1.587 121.924 120.300 0.061 0.000 2.328 294 Y HA 0.651 5.201 4.550 -0.000 0.000 0.333 294 Y C 0.895 176.659 175.900 -0.226 0.000 0.958 294 Y CA 0.382 58.469 58.100 -0.023 0.000 1.167 294 Y CB 2.143 40.596 38.460 -0.013 0.000 1.151 294 Y HN 1.232 nan 8.280 nan 0.000 0.470 295 G N 3.007 111.646 108.800 -0.267 0.000 2.369 295 G HA2 0.193 4.152 3.960 -0.000 0.000 0.293 295 G HA3 0.193 4.152 3.960 -0.000 0.000 0.293 295 G C -3.376 171.043 174.900 -0.801 0.000 1.301 295 G CA -1.340 43.176 45.100 -0.973 0.000 0.913 295 G HN 0.277 nan 8.290 nan 0.000 0.540 296 P HA 0.569 nan 4.420 nan 0.000 0.275 296 P C -0.510 176.338 177.300 -0.753 0.000 1.227 296 P CA -0.059 62.331 63.100 -1.183 0.000 0.781 296 P CB 0.974 32.344 31.700 -0.549 0.000 0.906 297 I N 1.418 121.421 120.570 -0.945 0.000 2.441 297 I HA 0.269 4.439 4.170 -0.000 0.000 0.295 297 I C 0.566 176.294 176.117 -0.648 0.000 0.994 297 I CA -0.453 60.361 61.300 -0.809 0.000 1.144 297 I CB 1.861 39.189 38.000 -1.120 0.000 1.314 297 I HN 0.164 nan 8.210 nan 0.000 0.445 298 T N 5.586 119.989 114.554 -0.251 0.000 2.882 298 T HA 0.378 4.728 4.350 -0.000 0.000 0.287 298 T C -0.371 174.420 174.700 0.152 0.000 0.992 298 T CA -0.625 61.446 62.100 -0.048 0.000 1.076 298 T CB 1.031 69.879 68.868 -0.033 0.000 0.961 298 T HN 0.637 nan 8.240 nan 0.000 0.490 299 Q N 0.863 120.808 119.800 0.241 0.000 2.458 299 Q HA 0.652 4.992 4.340 -0.000 0.000 0.282 299 Q C 0.543 176.619 176.000 0.125 0.000 1.106 299 Q CA -1.034 54.912 55.803 0.240 0.000 0.814 299 Q CB 1.604 30.511 28.738 0.282 0.000 1.425 299 Q HN 0.792 nan 8.270 nan 0.000 0.437 300 G N 0.146 108.997 108.800 0.085 0.000 2.176 300 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.253 300 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.253 300 G C -0.152 174.771 174.900 0.039 0.000 0.979 300 G CA 0.259 45.391 45.100 0.054 0.000 0.641 300 G HN 0.440 nan 8.290 nan 0.000 0.530 301 L N -0.053 121.193 121.223 0.038 0.000 2.456 301 L HA 0.650 4.990 4.340 -0.000 0.000 0.257 301 L C 2.100 178.979 176.870 0.015 0.000 1.162 301 L CA -0.102 54.751 54.840 0.021 0.000 0.808 301 L CB 0.761 42.830 42.059 0.015 0.000 1.136 301 L HN 0.141 nan 8.230 nan 0.000 0.466 302 A N 1.083 123.906 122.820 0.005 0.000 1.930 302 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 302 A C 0.677 178.261 177.584 0.001 0.000 1.175 302 A CA 1.274 53.312 52.037 0.001 0.000 0.627 302 A CB -0.078 18.917 19.000 -0.007 0.000 0.815 302 A HN 0.577 nan 8.150 nan 0.000 0.443 303 K N -0.144 120.256 120.400 -0.000 0.000 2.427 303 K HA 0.414 4.734 4.320 -0.000 0.000 0.252 303 K C -3.261 173.342 176.600 0.005 0.000 0.931 303 K CA -2.415 53.873 56.287 0.001 0.000 0.793 303 K CB 1.821 34.318 32.500 -0.006 0.000 1.211 303 K HN -0.025 nan 8.250 nan 0.000 0.426 304 P HA 0.206 nan 4.420 nan 0.000 0.276 304 P C -0.433 176.868 177.300 0.002 0.000 1.264 304 P CA -0.180 62.930 63.100 0.016 0.000 0.769 304 P CB 0.319 32.037 31.700 0.029 0.000 0.840 305 I N 3.724 124.290 120.570 -0.007 0.000 2.382 305 I HA 0.332 4.501 4.170 -0.000 0.000 0.286 305 I C 0.157 176.256 176.117 -0.030 0.000 1.002 305 I CA -0.498 60.789 61.300 -0.021 0.000 1.135 305 I CB 1.167 39.147 38.000 -0.035 0.000 1.288 305 I HN 0.232 nan 8.210 nan 0.000 0.448 306 N N 4.079 122.758 118.700 -0.034 0.000 2.321 306 N HA 0.303 5.042 4.740 -0.000 0.000 0.299 306 N C -1.000 174.479 175.510 -0.052 0.000 1.048 306 N CA -0.477 52.541 53.050 -0.053 0.000 0.836 306 N CB 2.749 41.202 38.487 -0.058 0.000 1.269 306 N HN 0.563 nan 8.380 nan 0.000 0.486 307 D N 1.274 121.634 120.400 -0.066 0.000 2.168 307 D HA 0.434 5.073 4.640 -0.000 0.000 0.246 307 D C -0.117 176.154 176.300 -0.048 0.000 1.050 307 D CA -0.427 53.542 54.000 -0.052 0.000 0.857 307 D CB 1.143 41.910 40.800 -0.055 0.000 1.169 307 D HN 0.267 nan 8.370 nan 0.000 0.453 308 L N 1.380 122.591 121.223 -0.019 0.000 2.751 308 L HA 0.501 4.841 4.340 -0.000 0.000 0.241 308 L C 0.336 177.210 176.870 0.006 0.000 1.146 308 L CA -0.994 53.842 54.840 -0.007 0.000 0.879 308 L CB 1.007 43.073 42.059 0.012 0.000 1.687 308 L HN 0.349 nan 8.230 nan 0.000 0.527 309 S N -1.320 114.391 115.700 0.019 0.000 2.503 309 S HA 0.298 4.768 4.470 -0.000 0.000 0.301 309 S C 0.608 175.230 174.600 0.036 0.000 1.087 309 S CA -0.690 57.528 58.200 0.031 0.000 1.042 309 S CB 1.573 64.795 63.200 0.036 0.000 1.043 309 S HN 0.552 nan 8.310 nan 0.000 0.489 310 R N 2.881 123.404 120.500 0.039 0.000 2.211 310 R HA -0.043 4.297 4.340 -0.000 0.000 0.240 310 R C 0.818 177.137 176.300 0.033 0.000 1.144 310 R CA 1.484 57.607 56.100 0.039 0.000 0.992 310 R CB -0.309 30.013 30.300 0.038 0.000 0.869 310 R HN 0.622 nan 8.270 nan 0.000 0.462 311 G N -0.024 108.795 108.800 0.032 0.000 3.764 311 G HA2 0.438 4.398 3.960 -0.000 0.000 0.333 311 G HA3 0.438 4.398 3.960 -0.000 0.000 0.333 311 G C -1.012 173.906 174.900 0.029 0.000 1.551 311 G CA -0.464 44.653 45.100 0.028 0.000 0.995 311 G HN 0.339 nan 8.290 nan 0.000 0.485 312 C N -0.061 119.257 119.300 0.030 0.000 3.291 312 C HA 0.940 5.399 4.460 -0.000 0.000 0.316 312 C C 0.517 175.524 174.990 0.029 0.000 1.391 312 C CA -0.717 58.320 59.018 0.031 0.000 1.394 312 C CB 1.369 29.130 27.740 0.035 0.000 1.744 312 C HN 0.799 nan 8.230 nan 0.000 0.461 313 S N 0.258 115.976 115.700 0.030 0.000 2.693 313 S HA 0.374 4.843 4.470 -0.000 0.000 0.276 313 S C 0.898 175.513 174.600 0.025 0.000 1.192 313 S CA 0.472 58.688 58.200 0.026 0.000 0.994 313 S CB 0.949 64.165 63.200 0.027 0.000 1.012 313 S HN 0.957 nan 8.310 nan 0.000 0.550 314 D N 0.418 120.831 120.400 0.021 0.000 2.158 314 D HA -0.247 4.393 4.640 -0.000 0.000 0.197 314 D C 1.298 177.610 176.300 0.020 0.000 0.995 314 D CA 1.543 55.554 54.000 0.019 0.000 0.846 314 D CB -0.412 40.397 40.800 0.015 0.000 0.941 314 D HN 0.613 nan 8.370 nan 0.000 0.456 315 E N 0.718 120.931 120.200 0.023 0.000 2.152 315 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 315 E C 1.573 178.193 176.600 0.035 0.000 0.983 315 E CA 0.877 57.293 56.400 0.026 0.000 0.818 315 E CB -0.116 29.600 29.700 0.028 0.000 0.758 315 E HN 0.259 nan 8.360 nan 0.000 0.467 316 D N -0.120 120.305 120.400 0.041 0.000 2.097 316 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 316 D C 2.035 178.359 176.300 0.040 0.000 0.984 316 D CA 1.025 55.056 54.000 0.052 0.000 0.826 316 D CB -0.116 40.714 40.800 0.050 0.000 0.973 316 D HN 0.298 nan 8.370 nan 0.000 0.460 317 I N 0.956 121.544 120.570 0.029 0.000 2.226 317 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 317 I C 2.546 178.672 176.117 0.015 0.000 1.100 317 I CA 0.533 61.846 61.300 0.021 0.000 1.374 317 I CB -0.415 37.598 38.000 0.020 0.000 1.057 317 I HN -0.133 nan 8.210 nan 0.000 0.413 318 V N 1.565 121.487 119.914 0.013 0.000 2.278 318 V HA -0.303 3.816 4.120 -0.000 0.000 0.251 318 V C 2.631 178.724 176.094 -0.002 0.000 1.062 318 V CA 2.455 64.757 62.300 0.004 0.000 1.038 318 V CB -1.553 30.271 31.823 0.003 0.000 0.646 318 V HN 0.610 nan 8.190 nan 0.000 0.447 319 G N -1.033 107.772 108.800 0.008 0.000 2.408 319 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 319 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 319 G C 1.752 176.653 174.900 0.002 0.000 1.150 319 G CA 0.950 46.050 45.100 0.001 0.000 0.776 319 G HN 0.633 nan 8.290 nan 0.000 0.542 320 A N 0.326 123.156 122.820 0.016 0.000 1.877 320 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 320 A C 2.598 180.180 177.584 -0.003 0.000 1.186 320 A CA 1.807 53.849 52.037 0.008 0.000 0.620 320 A CB -0.720 18.283 19.000 0.004 0.000 0.822 320 A HN 0.240 nan 8.150 nan 0.000 0.443 321 V N -0.068 119.843 119.914 -0.004 0.000 2.332 321 V HA -0.293 3.826 4.120 -0.000 0.000 0.248 321 V C 3.071 179.154 176.094 -0.018 0.000 1.055 321 V CA 2.058 64.353 62.300 -0.008 0.000 1.038 321 V CB -1.268 30.551 31.823 -0.006 0.000 0.651 321 V HN 0.637 nan 8.190 nan 0.000 0.450 322 A N -0.109 122.692 122.820 -0.031 0.000 1.883 322 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 322 A C 2.171 179.721 177.584 -0.056 0.000 1.186 322 A CA 2.120 54.124 52.037 -0.055 0.000 0.624 322 A CB -0.585 18.365 19.000 -0.084 0.000 0.822 322 A HN 0.520 nan 8.150 nan 0.000 0.444 323 I N -0.304 120.242 120.570 -0.039 0.000 2.208 323 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 323 I C 2.570 178.700 176.117 0.021 0.000 1.097 323 I CA 1.821 63.121 61.300 -0.000 0.000 1.363 323 I CB -0.691 37.345 38.000 0.060 0.000 1.051 323 I HN 0.278 nan 8.210 nan 0.000 0.413 324 T N -0.113 114.447 114.554 0.012 0.000 2.746 324 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 324 T C 2.049 176.753 174.700 0.007 0.000 1.039 324 T CA 1.434 63.543 62.100 0.015 0.000 1.142 324 T CB -0.552 68.319 68.868 0.004 0.000 0.866 324 T HN 0.412 nan 8.240 nan 0.000 0.444 325 C N 1.046 120.341 119.300 -0.007 0.000 2.413 325 C HA -0.036 4.423 4.460 -0.000 0.000 0.276 325 C C 2.888 177.869 174.990 -0.015 0.000 1.236 325 C CA 0.311 59.321 59.018 -0.014 0.000 1.735 325 C CB -1.184 26.541 27.740 -0.025 0.000 2.031 325 C HN 0.375 nan 8.230 nan 0.000 0.474 326 V N 0.196 120.097 119.914 -0.022 0.000 2.427 326 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 326 V C 2.436 178.530 176.094 -0.000 0.000 1.051 326 V CA 1.720 64.005 62.300 -0.024 0.000 1.048 326 V CB -0.806 30.987 31.823 -0.049 0.000 0.666 326 V HN 0.616 nan 8.190 nan 0.000 0.456 327 Q N -0.032 119.782 119.800 0.024 0.000 2.084 327 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 327 Q C 2.409 178.422 176.000 0.020 0.000 0.978 327 Q CA 1.800 57.626 55.803 0.038 0.000 0.844 327 Q CB -0.400 28.379 28.738 0.069 0.000 0.898 327 Q HN 0.667 nan 8.270 nan 0.000 0.426 328 A N 0.838 123.665 122.820 0.012 0.000 2.070 328 A HA -0.076 4.243 4.320 -0.000 0.000 0.220 328 A C 2.194 179.778 177.584 0.000 0.000 1.159 328 A CA 1.336 53.377 52.037 0.006 0.000 0.656 328 A CB -0.531 18.470 19.000 0.002 0.000 0.800 328 A HN 0.401 nan 8.150 nan 0.000 0.453 329 A N -0.124 122.694 122.820 -0.004 0.000 2.067 329 A HA 0.206 4.526 4.320 -0.000 0.000 0.219 329 A C 2.388 179.969 177.584 -0.006 0.000 1.158 329 A CA 1.625 53.657 52.037 -0.008 0.000 0.661 329 A CB -0.811 18.180 19.000 -0.015 0.000 0.801 329 A HN 1.045 nan 8.150 nan 0.000 0.452 330 A N -1.382 121.437 122.820 -0.002 0.000 1.948 330 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 330 A C 1.674 179.257 177.584 -0.001 0.000 1.177 330 A CA 1.532 53.568 52.037 -0.001 0.000 0.636 330 A CB -0.209 18.793 19.000 0.004 0.000 0.815 330 A HN 0.416 nan 8.150 nan 0.000 0.449 331 Q N 0.895 120.695 119.800 -0.001 0.000 2.640 331 Q HA 0.240 4.580 4.340 -0.000 0.000 0.389 331 Q C -1.272 174.726 176.000 -0.003 0.000 1.012 331 Q CA -0.100 55.702 55.803 -0.001 0.000 1.060 331 Q CB 0.207 28.945 28.738 -0.001 0.000 1.332 331 Q HN 0.575 nan 8.270 nan 0.000 0.418 332 D N 0.000 120.398 120.400 -0.004 0.000 6.856 332 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 332 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 332 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 332 D HN 0.000 nan 8.370 nan 0.000 0.683