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 3cjd_1_B DATA FIRST_RESID 10 DATA SEQUENCE AALREKLIDL AEAQIEAEGL ASLRARELAR QADCAVGAIY THFQDLNALT DATA SEQUENCE LEVNGRTFAR LGAAVGAVXX XXXXDHPNER LIAXSHAYLA FAREHPKLWR DATA SEQUENCE ALFDVEXRSD GPVPQWYGHA XAQLFSYITT PLAKIFPESD DAELDLXTRT DATA SEQUENCE LFSSVHGIVL LGLENRISGV PGEQLKTXIR LLLEQVGR 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.536 177.584 -0.080 0.000 1.274 10 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 10 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 11 A N 0.113 122.896 122.820 -0.063 0.000 1.873 11 A HA 0.131 4.452 4.320 0.001 0.000 0.215 11 A C 1.999 179.533 177.584 -0.083 0.000 1.186 11 A CA 1.964 53.968 52.037 -0.056 0.000 0.616 11 A CB -0.625 18.354 19.000 -0.035 0.000 0.823 11 A HN 1.175 nan 8.150 nan 0.000 0.442 12 L N -0.105 121.047 121.223 -0.118 0.000 2.083 12 L HA -0.089 4.251 4.340 0.001 0.000 0.209 12 L C 2.404 179.122 176.870 -0.254 0.000 1.083 12 L CA 2.314 57.062 54.840 -0.154 0.000 0.752 12 L CB -0.726 41.258 42.059 -0.125 0.000 0.899 12 L HN 0.477 nan 8.230 nan 0.000 0.433 13 R N -0.713 119.514 120.500 -0.455 0.000 2.080 13 R HA -0.160 4.181 4.340 0.001 0.000 0.236 13 R C 2.119 178.396 176.300 -0.038 0.000 1.137 13 R CA 1.651 57.501 56.100 -0.417 0.000 0.943 13 R CB -0.120 29.899 30.300 -0.468 0.000 0.846 13 R HN 0.382 nan 8.270 nan 0.000 0.431 14 E N 0.547 120.713 120.200 -0.057 0.000 2.106 14 E HA -0.207 4.144 4.350 0.001 0.000 0.192 14 E C 1.798 178.399 176.600 0.002 0.000 0.984 14 E CA 1.019 57.416 56.400 -0.006 0.000 0.806 14 E CB -0.132 29.554 29.700 -0.023 0.000 0.750 14 E HN 0.353 nan 8.360 nan 0.000 0.458 15 K N 0.831 121.220 120.400 -0.018 0.000 2.097 15 K HA -0.084 4.236 4.320 0.001 0.000 0.206 15 K C 2.308 178.908 176.600 0.001 0.000 1.049 15 K CA 0.674 56.954 56.287 -0.011 0.000 0.933 15 K CB -0.075 32.413 32.500 -0.020 0.000 0.717 15 K HN 0.041 nan 8.250 nan 0.000 0.442 16 L N 0.775 122.013 121.223 0.026 0.000 2.083 16 L HA -0.189 4.151 4.340 0.001 0.000 0.209 16 L C 2.303 179.155 176.870 -0.030 0.000 1.083 16 L CA 1.076 55.940 54.840 0.041 0.000 0.752 16 L CB -0.317 41.858 42.059 0.194 0.000 0.899 16 L HN 0.224 nan 8.230 nan 0.000 0.433 17 I N -0.481 120.088 120.570 -0.002 0.000 2.252 17 I HA -0.257 3.914 4.170 0.001 0.000 0.245 17 I C 2.111 178.205 176.117 -0.038 0.000 1.102 17 I CA 1.037 62.303 61.300 -0.058 0.000 1.385 17 I CB -0.448 37.551 38.000 -0.002 0.000 1.064 17 I HN 0.245 nan 8.210 nan 0.000 0.414 18 D N 1.138 121.529 120.400 -0.014 0.000 2.104 18 D HA -0.164 4.477 4.640 0.001 0.000 0.194 18 D C 2.343 178.635 176.300 -0.013 0.000 0.994 18 D CA 1.413 55.408 54.000 -0.008 0.000 0.830 18 D CB -0.319 40.480 40.800 -0.003 0.000 0.959 18 D HN 0.308 nan 8.370 nan 0.000 0.452 19 L N 0.609 121.821 121.223 -0.019 0.000 2.072 19 L HA -0.083 4.257 4.340 0.001 0.000 0.205 19 L C 2.579 179.429 176.870 -0.033 0.000 1.079 19 L CA 0.964 55.792 54.840 -0.021 0.000 0.752 19 L CB -0.368 41.680 42.059 -0.019 0.000 0.906 19 L HN -0.037 nan 8.230 nan 0.000 0.436 20 A N -0.245 122.540 122.820 -0.058 0.000 1.902 20 A HA -0.262 4.058 4.320 0.001 0.000 0.217 20 A C 2.264 179.821 177.584 -0.046 0.000 1.181 20 A CA 1.879 53.872 52.037 -0.074 0.000 0.623 20 A CB -0.497 18.419 19.000 -0.141 0.000 0.818 20 A HN 0.466 nan 8.150 nan 0.000 0.443 21 E N -0.193 119.986 120.200 -0.034 0.000 2.051 21 E HA -0.127 4.223 4.350 0.001 0.000 0.192 21 E C 2.165 178.767 176.600 0.005 0.000 0.991 21 E CA 1.014 57.409 56.400 -0.009 0.000 0.799 21 E CB -0.252 29.448 29.700 -0.000 0.000 0.748 21 E HN 0.537 nan 8.360 nan 0.000 0.449 22 A N 0.695 123.516 122.820 0.001 0.000 1.902 22 A HA -0.256 4.065 4.320 0.001 0.000 0.217 22 A C 2.112 179.700 177.584 0.006 0.000 1.181 22 A CA 1.803 53.844 52.037 0.007 0.000 0.623 22 A CB -0.607 18.396 19.000 0.004 0.000 0.818 22 A HN 0.290 nan 8.150 nan 0.000 0.443 23 Q N 0.177 119.975 119.800 -0.003 0.000 2.046 23 Q HA -0.080 4.261 4.340 0.001 0.000 0.200 23 Q C 1.772 177.774 176.000 0.004 0.000 0.975 23 Q CA 1.905 57.707 55.803 -0.003 0.000 0.836 23 Q CB -0.480 28.251 28.738 -0.012 0.000 0.896 23 Q HN 0.676 nan 8.270 nan 0.000 0.428 24 I N 0.364 120.936 120.570 0.003 0.000 2.163 24 I HA -0.301 3.870 4.170 0.001 0.000 0.243 24 I C 2.135 178.270 176.117 0.029 0.000 1.085 24 I CA 1.714 63.023 61.300 0.015 0.000 1.347 24 I CB -0.348 37.660 38.000 0.013 0.000 1.044 24 I HN 0.326 nan 8.210 nan 0.000 0.408 25 E N 0.697 120.917 120.200 0.033 0.000 2.118 25 E HA -0.230 4.120 4.350 0.001 0.000 0.195 25 E C 2.238 178.855 176.600 0.028 0.000 0.992 25 E CA 1.372 57.796 56.400 0.041 0.000 0.804 25 E CB -0.161 29.565 29.700 0.044 0.000 0.741 25 E HN 0.559 nan 8.360 nan 0.000 0.458 26 A N 0.899 123.731 122.820 0.020 0.000 1.878 26 A HA -0.096 4.224 4.320 0.001 0.000 0.213 26 A C 1.629 179.222 177.584 0.014 0.000 1.192 26 A CA 1.076 53.121 52.037 0.014 0.000 0.619 26 A CB 0.071 19.077 19.000 0.010 0.000 0.837 26 A HN 0.092 nan 8.150 nan 0.000 0.446 27 E N -1.729 118.480 120.200 0.014 0.000 2.641 27 E HA 0.402 4.752 4.350 0.001 0.000 0.224 27 E C 0.389 176.999 176.600 0.017 0.000 0.951 27 E CA 0.119 56.527 56.400 0.014 0.000 1.102 27 E CB 0.871 30.576 29.700 0.010 0.000 1.091 27 E HN 0.729 nan 8.360 nan 0.000 0.507 28 G N 1.294 110.107 108.800 0.022 0.000 2.730 28 G HA2 -0.256 3.704 3.960 0.001 0.000 0.686 28 G HA3 -0.256 3.704 3.960 0.001 0.000 0.686 28 G C 0.198 175.109 174.900 0.017 0.000 1.343 28 G CA -0.304 44.811 45.100 0.026 0.000 0.826 28 G HN 0.098 nan 8.290 nan 0.000 0.582 29 L N 1.195 122.428 121.223 0.018 0.000 2.042 29 L HA 0.127 4.468 4.340 0.001 0.000 0.210 29 L C 3.190 180.063 176.870 0.005 0.000 1.076 29 L CA 3.551 58.396 54.840 0.007 0.000 0.749 29 L CB -1.017 41.045 42.059 0.006 0.000 0.893 29 L HN 1.690 nan 8.230 nan 0.000 0.432 30 A N -1.086 121.739 122.820 0.009 0.000 2.024 30 A HA -0.228 4.093 4.320 0.001 0.000 0.220 30 A C 2.405 179.995 177.584 0.009 0.000 1.164 30 A CA 1.931 53.973 52.037 0.010 0.000 0.643 30 A CB -1.045 17.962 19.000 0.012 0.000 0.806 30 A HN 0.693 nan 8.150 nan 0.000 0.451 31 S N -1.201 114.505 115.700 0.008 0.000 2.522 31 S HA 0.119 4.590 4.470 0.001 0.000 0.227 31 S C 0.572 175.175 174.600 0.004 0.000 0.986 31 S CA 0.070 58.275 58.200 0.007 0.000 0.929 31 S CB -0.602 62.603 63.200 0.007 0.000 0.769 31 S HN 0.313 nan 8.310 nan 0.000 0.529 32 L N 3.600 124.823 121.223 0.000 0.000 2.477 32 L HA 0.340 4.680 4.340 0.001 0.000 0.272 32 L C -0.073 176.798 176.870 0.002 0.000 1.157 32 L CA 0.479 55.315 54.840 -0.007 0.000 0.889 32 L CB 0.059 42.107 42.059 -0.020 0.000 1.158 32 L HN 0.173 nan 8.230 nan 0.000 0.473 33 R N 3.912 124.413 120.500 0.002 0.000 2.628 33 R HA 0.485 4.826 4.340 0.001 0.000 0.288 33 R C 0.511 176.813 176.300 0.004 0.000 0.980 33 R CA -0.043 56.066 56.100 0.016 0.000 0.891 33 R CB 1.612 31.923 30.300 0.018 0.000 1.188 33 R HN 0.709 nan 8.270 nan 0.000 0.450 34 A N 2.387 125.219 122.820 0.021 0.000 1.933 34 A HA -0.211 4.110 4.320 0.001 0.000 0.218 34 A C 2.399 179.974 177.584 -0.016 0.000 1.175 34 A CA 2.224 54.243 52.037 -0.029 0.000 0.628 34 A CB -0.415 18.582 19.000 -0.006 0.000 0.814 34 A HN 0.784 nan 8.150 nan 0.000 0.444 35 R N -0.024 120.489 120.500 0.022 0.000 2.073 35 R HA -0.154 4.187 4.340 0.001 0.000 0.234 35 R C 2.028 178.333 176.300 0.008 0.000 1.134 35 R CA 2.247 58.360 56.100 0.021 0.000 0.952 35 R CB -1.195 29.124 30.300 0.031 0.000 0.850 35 R HN 0.644 nan 8.270 nan 0.000 0.433 36 E N 0.540 120.743 120.200 0.005 0.000 2.106 36 E HA -0.021 4.330 4.350 0.001 0.000 0.192 36 E C 2.050 178.646 176.600 -0.007 0.000 0.984 36 E CA 1.186 57.586 56.400 0.000 0.000 0.806 36 E CB -0.254 29.447 29.700 0.002 0.000 0.750 36 E HN 0.580 nan 8.360 nan 0.000 0.458 37 L N -0.156 121.056 121.223 -0.017 0.000 2.017 37 L HA -0.145 4.196 4.340 0.001 0.000 0.208 37 L C 2.500 179.359 176.870 -0.018 0.000 1.073 37 L CA 1.244 56.068 54.840 -0.026 0.000 0.745 37 L CB -0.594 41.437 42.059 -0.047 0.000 0.894 37 L HN 0.229 nan 8.230 nan 0.000 0.432 38 A N -0.253 122.555 122.820 -0.020 0.000 1.940 38 A HA -0.258 4.063 4.320 0.001 0.000 0.219 38 A C 2.428 180.012 177.584 -0.001 0.000 1.176 38 A CA 1.806 53.837 52.037 -0.010 0.000 0.631 38 A CB -0.588 18.407 19.000 -0.010 0.000 0.814 38 A HN 0.338 nan 8.150 nan 0.000 0.446 39 R N -0.549 119.951 120.500 0.000 0.000 2.070 39 R HA -0.162 4.178 4.340 0.001 0.000 0.233 39 R C 2.418 178.718 176.300 0.001 0.000 1.137 39 R CA 1.836 57.937 56.100 0.003 0.000 0.945 39 R CB -0.327 29.976 30.300 0.004 0.000 0.845 39 R HN 0.707 nan 8.270 nan 0.000 0.430 40 Q N -0.613 119.186 119.800 -0.001 0.000 2.124 40 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 40 Q C 1.894 177.892 176.000 -0.002 0.000 0.977 40 Q CA 1.592 57.394 55.803 -0.002 0.000 0.850 40 Q CB -0.031 28.705 28.738 -0.004 0.000 0.901 40 Q HN 0.398 nan 8.270 nan 0.000 0.429 41 A N 0.800 123.619 122.820 -0.002 0.000 2.206 41 A HA -0.082 4.239 4.320 0.001 0.000 0.211 41 A C 0.345 177.930 177.584 0.002 0.000 1.158 41 A CA 0.701 52.737 52.037 -0.001 0.000 0.761 41 A CB 0.091 19.092 19.000 0.001 0.000 0.801 41 A HN 0.405 nan 8.150 nan 0.000 0.473 42 D N -1.351 119.051 120.400 0.004 0.000 2.718 42 D HA -0.151 4.490 4.640 0.001 0.000 0.242 42 D C -0.124 176.181 176.300 0.009 0.000 1.123 42 D CA 0.910 54.913 54.000 0.006 0.000 0.690 42 D CB -1.907 38.896 40.800 0.004 0.000 1.059 42 D HN 0.836 nan 8.370 nan 0.000 0.429 43 C N -1.677 117.630 119.300 0.011 0.000 3.213 43 C HA 0.982 5.443 4.460 0.001 0.000 0.319 43 C C 0.645 175.645 174.990 0.017 0.000 1.386 43 C CA -0.434 58.594 59.018 0.017 0.000 1.494 43 C CB 1.268 29.023 27.740 0.026 0.000 1.905 43 C HN 0.647 nan 8.230 nan 0.000 0.456 44 A N 0.902 123.735 122.820 0.022 0.000 2.351 44 A HA 0.535 4.856 4.320 0.001 0.000 0.257 44 A C 1.043 178.640 177.584 0.021 0.000 1.087 44 A CA -0.064 51.988 52.037 0.025 0.000 0.798 44 A CB 0.154 19.172 19.000 0.029 0.000 1.033 44 A HN 1.526 nan 8.150 nan 0.000 0.488 45 V N 2.455 122.387 119.914 0.029 0.000 2.469 45 V HA -0.214 3.906 4.120 0.001 0.000 0.251 45 V C 2.630 178.739 176.094 0.026 0.000 1.064 45 V CA 2.509 64.819 62.300 0.016 0.000 1.066 45 V CB -1.347 30.522 31.823 0.078 0.000 0.667 45 V HN 1.068 nan 8.190 nan 0.000 0.461 46 G N -0.337 108.517 108.800 0.090 0.000 2.448 46 G HA2 -0.153 3.808 3.960 0.001 0.000 0.219 46 G HA3 -0.153 3.808 3.960 0.001 0.000 0.219 46 G C 1.689 176.626 174.900 0.061 0.000 1.127 46 G CA 0.884 46.058 45.100 0.123 0.000 0.766 46 G HN 0.619 nan 8.290 nan 0.000 0.552 47 A N 0.577 123.416 122.820 0.032 0.000 2.015 47 A HA 0.121 4.442 4.320 0.001 0.000 0.219 47 A C 2.324 179.961 177.584 0.088 0.000 1.163 47 A CA 0.919 52.985 52.037 0.048 0.000 0.646 47 A CB -0.230 18.817 19.000 0.078 0.000 0.806 47 A HN 0.400 nan 8.150 nan 0.000 0.448 48 I N -1.838 118.729 120.570 -0.005 0.000 2.202 48 I HA -0.235 3.935 4.170 0.001 0.000 0.242 48 I C 2.071 178.168 176.117 -0.032 0.000 1.091 48 I CA 1.266 62.551 61.300 -0.025 0.000 1.368 48 I CB -0.496 37.327 38.000 -0.295 0.000 1.058 48 I HN 0.378 nan 8.210 nan 0.000 0.410 49 Y N 0.739 121.112 120.300 0.122 0.000 2.497 49 Y HA -0.131 4.420 4.550 0.001 0.000 0.292 49 Y C 2.733 178.622 175.900 -0.018 0.000 1.137 49 Y CA 0.836 58.979 58.100 0.072 0.000 1.285 49 Y CB -1.385 37.104 38.460 0.049 0.000 0.991 49 Y HN 0.111 nan 8.280 nan 0.000 0.556 50 T N -1.532 113.021 114.554 -0.002 0.000 2.857 50 T HA -0.128 4.222 4.350 0.001 0.000 0.266 50 T C 1.145 175.596 174.700 -0.415 0.000 1.048 50 T CA 1.765 63.740 62.100 -0.208 0.000 1.139 50 T CB -0.215 68.481 68.868 -0.286 0.000 0.874 50 T HN 0.510 nan 8.240 nan 0.000 0.455 51 H N -1.055 117.862 119.070 -0.255 0.000 2.582 51 H HA 0.333 4.889 4.556 0.001 0.000 0.269 51 H C -0.449 174.347 175.328 -0.886 0.000 0.962 51 H CA 0.242 55.913 56.048 -0.630 0.000 1.230 51 H CB 0.351 29.561 29.762 -0.922 0.000 1.445 51 H HN 0.228 nan 8.280 nan 0.000 0.528 52 F N -0.138 119.883 119.950 0.119 0.000 2.561 52 F HA 0.248 4.776 4.527 0.001 0.000 0.313 52 F C 0.761 176.654 175.800 0.154 0.000 1.126 52 F CA -0.959 57.106 58.000 0.108 0.000 0.918 52 F CB 1.971 41.019 39.000 0.081 0.000 1.199 52 F HN -0.145 nan 8.300 nan 0.000 0.444 53 Q N 0.789 120.755 119.800 0.278 0.000 2.152 53 Q HA -0.120 4.220 4.340 0.001 0.000 0.206 53 Q C -0.306 175.860 176.000 0.276 0.000 0.985 53 Q CA 1.829 57.759 55.803 0.211 0.000 0.863 53 Q CB -0.123 28.691 28.738 0.126 0.000 0.904 53 Q HN 0.784 nan 8.270 nan 0.000 0.422 54 D N -3.061 117.529 120.400 0.316 0.000 2.692 54 D HA 0.103 4.743 4.640 0.001 0.000 0.303 54 D C 0.274 176.740 176.300 0.276 0.000 1.278 54 D CA -0.701 53.504 54.000 0.342 0.000 0.852 54 D CB 0.055 40.938 40.800 0.138 0.000 1.375 54 D HN -0.110 nan 8.370 nan 0.000 0.453 55 L N -0.329 121.040 121.223 0.244 0.000 2.127 55 L HA -0.145 4.196 4.340 0.001 0.000 0.211 55 L C 2.055 178.932 176.870 0.011 0.000 1.089 55 L CA 1.505 56.395 54.840 0.083 0.000 0.757 55 L CB -0.681 41.422 42.059 0.074 0.000 0.899 55 L HN 0.473 nan 8.230 nan 0.000 0.434 56 N N 0.632 119.348 118.700 0.027 0.000 2.069 56 N HA -0.213 4.528 4.740 0.001 0.000 0.191 56 N C 1.830 177.321 175.510 -0.031 0.000 1.031 56 N CA 1.842 54.882 53.050 -0.018 0.000 0.852 56 N CB -0.105 38.371 38.487 -0.017 0.000 1.018 56 N HN 0.278 nan 8.380 nan 0.000 0.423 57 A N 0.079 122.918 122.820 0.032 0.000 1.940 57 A HA -0.093 4.228 4.320 0.001 0.000 0.219 57 A C 2.169 179.772 177.584 0.032 0.000 1.176 57 A CA 1.371 53.462 52.037 0.089 0.000 0.631 57 A CB -0.884 18.238 19.000 0.205 0.000 0.814 57 A HN 0.416 nan 8.150 nan 0.000 0.446 58 L N -0.298 120.833 121.223 -0.153 0.000 2.093 58 L HA -0.072 4.269 4.340 0.001 0.000 0.208 58 L C 2.405 179.113 176.870 -0.269 0.000 1.085 58 L CA 2.714 57.233 54.840 -0.535 0.000 0.755 58 L CB -1.064 40.558 42.059 -0.728 0.000 0.904 58 L HN 0.359 nan 8.230 nan 0.000 0.435 59 T N -0.009 114.454 114.554 -0.152 0.000 2.746 59 T HA -0.169 4.181 4.350 0.001 0.000 0.267 59 T C 1.972 176.628 174.700 -0.073 0.000 1.039 59 T CA 1.769 63.807 62.100 -0.102 0.000 1.142 59 T CB -0.342 68.477 68.868 -0.082 0.000 0.866 59 T HN 0.307 nan 8.240 nan 0.000 0.444 60 L N 0.802 121.981 121.223 -0.074 0.000 2.083 60 L HA -0.097 4.244 4.340 0.001 0.000 0.209 60 L C 2.865 179.908 176.870 0.289 0.000 1.083 60 L CA 1.081 55.890 54.840 -0.052 0.000 0.752 60 L CB -0.554 41.359 42.059 -0.242 0.000 0.899 60 L HN 0.199 nan 8.230 nan 0.000 0.433 61 E N -0.020 120.323 120.200 0.237 0.000 2.077 61 E HA -0.157 4.194 4.350 0.001 0.000 0.193 61 E C 2.384 179.058 176.600 0.123 0.000 0.989 61 E CA 1.151 57.684 56.400 0.222 0.000 0.800 61 E CB -0.314 29.420 29.700 0.056 0.000 0.746 61 E HN 0.326 nan 8.360 nan 0.000 0.452 62 V N 2.518 122.443 119.914 0.019 0.000 2.295 62 V HA -0.241 3.880 4.120 0.001 0.000 0.246 62 V C 1.926 178.010 176.094 -0.017 0.000 1.049 62 V CA 1.718 64.014 62.300 -0.008 0.000 1.024 62 V CB -0.617 31.183 31.823 -0.039 0.000 0.648 62 V HN 0.173 nan 8.190 nan 0.000 0.447 63 N N 1.104 119.773 118.700 -0.051 0.000 2.149 63 N HA -0.132 4.608 4.740 0.001 0.000 0.188 63 N C 1.902 177.119 175.510 -0.488 0.000 1.019 63 N CA 1.594 54.485 53.050 -0.265 0.000 0.857 63 N CB -0.842 37.506 38.487 -0.232 0.000 0.997 63 N HN 0.524 nan 8.380 nan 0.000 0.426 64 G N 1.183 109.962 108.800 -0.036 0.000 2.440 64 G HA2 -0.279 3.681 3.960 0.001 0.000 0.218 64 G HA3 -0.279 3.681 3.960 0.001 0.000 0.218 64 G C 1.680 176.663 174.900 0.138 0.000 1.154 64 G CA 0.600 45.839 45.100 0.231 0.000 0.767 64 G HN 0.321 nan 8.290 nan 0.000 0.552 65 R N -0.330 120.217 120.500 0.078 0.000 2.092 65 R HA -0.023 4.318 4.340 0.001 0.000 0.231 65 R C 2.833 179.166 176.300 0.055 0.000 1.119 65 R CA 1.574 57.714 56.100 0.066 0.000 0.970 65 R CB -0.611 29.717 30.300 0.047 0.000 0.864 65 R HN 0.294 nan 8.270 nan 0.000 0.440 66 T N 1.016 115.575 114.554 0.007 0.000 2.777 66 T HA -0.097 4.254 4.350 0.001 0.000 0.266 66 T C 1.406 176.129 174.700 0.037 0.000 1.040 66 T CA 1.191 63.327 62.100 0.060 0.000 1.141 66 T CB -0.232 68.686 68.868 0.084 0.000 0.868 66 T HN 0.043 nan 8.240 nan 0.000 0.444 67 F N 2.048 121.978 119.950 -0.035 0.000 2.126 67 F HA -0.014 4.514 4.527 0.001 0.000 0.299 67 F C 2.726 178.486 175.800 -0.067 0.000 1.096 67 F CA 0.313 58.252 58.000 -0.101 0.000 1.255 67 F CB -1.482 37.431 39.000 -0.146 0.000 0.997 67 F HN 0.158 nan 8.300 nan 0.000 0.479 68 A N 0.163 123.094 122.820 0.186 0.000 1.908 68 A HA -0.207 4.114 4.320 0.001 0.000 0.218 68 A C 2.384 180.005 177.584 0.061 0.000 1.181 68 A CA 1.650 53.755 52.037 0.113 0.000 0.627 68 A CB -0.686 18.379 19.000 0.108 0.000 0.818 68 A HN 0.334 nan 8.150 nan 0.000 0.445 69 R N -0.671 119.855 120.500 0.044 0.000 2.073 69 R HA -0.056 4.285 4.340 0.001 0.000 0.234 69 R C 2.087 178.351 176.300 -0.061 0.000 1.134 69 R CA 1.495 57.615 56.100 0.034 0.000 0.952 69 R CB -0.556 29.820 30.300 0.126 0.000 0.850 69 R HN 0.500 nan 8.270 nan 0.000 0.433 70 L N -0.307 120.783 121.223 -0.221 0.000 2.017 70 L HA -0.113 4.228 4.340 0.001 0.000 0.208 70 L C 2.621 179.462 176.870 -0.048 0.000 1.073 70 L CA 1.483 56.181 54.840 -0.237 0.000 0.745 70 L CB -0.823 41.105 42.059 -0.218 0.000 0.894 70 L HN 0.384 nan 8.230 nan 0.000 0.432 71 G N -0.577 108.226 108.800 0.005 0.000 2.442 71 G HA2 -0.274 3.687 3.960 0.001 0.000 0.219 71 G HA3 -0.274 3.687 3.960 0.001 0.000 0.219 71 G C 1.728 176.589 174.900 -0.066 0.000 1.141 71 G CA 0.860 45.972 45.100 0.021 0.000 0.763 71 G HN 0.486 nan 8.290 nan 0.000 0.554 72 A N 0.967 123.774 122.820 -0.021 0.000 1.930 72 A HA 0.377 4.697 4.320 0.001 0.000 0.217 72 A C 2.776 180.350 177.584 -0.016 0.000 1.175 72 A CA 2.041 54.067 52.037 -0.017 0.000 0.627 72 A CB -0.640 18.373 19.000 0.021 0.000 0.815 72 A HN 0.735 nan 8.150 nan 0.000 0.443 73 A N -0.716 122.111 122.820 0.013 0.000 1.968 73 A HA 0.095 4.415 4.320 0.001 0.000 0.217 73 A C 2.144 179.738 177.584 0.016 0.000 1.169 73 A CA 1.635 53.701 52.037 0.049 0.000 0.638 73 A CB -0.606 18.465 19.000 0.119 0.000 0.812 73 A HN 0.345 nan 8.150 nan 0.000 0.446 74 V N -0.424 119.470 119.914 -0.032 0.000 2.488 74 V HA -0.059 4.062 4.120 0.001 0.000 0.246 74 V C 2.682 178.668 176.094 -0.179 0.000 1.046 74 V CA 1.580 63.839 62.300 -0.069 0.000 1.053 74 V CB -1.042 30.761 31.823 -0.033 0.000 0.679 74 V HN 0.582 nan 8.190 nan 0.000 0.458 75 G N 0.121 108.758 108.800 -0.272 0.000 2.509 75 G HA2 0.053 4.014 3.960 0.001 0.000 0.218 75 G HA3 0.053 4.014 3.960 0.001 0.000 0.218 75 G C 0.836 175.660 174.900 -0.127 0.000 1.124 75 G CA 0.542 45.477 45.100 -0.276 0.000 0.776 75 G HN 0.610 nan 8.290 nan 0.000 0.547 76 A N -0.599 122.179 122.820 -0.071 0.000 2.555 76 A HA 0.490 4.811 4.320 0.001 0.000 0.233 76 A C 0.031 177.604 177.584 -0.018 0.000 1.060 76 A CA 0.313 52.334 52.037 -0.028 0.000 0.759 76 A CB 0.524 19.524 19.000 0.000 0.000 0.995 76 A HN 0.416 nan 8.150 nan 0.000 0.506 85 H N 0.152 119.211 119.070 -0.018 0.000 2.471 85 H HA 0.215 4.771 4.556 0.001 0.000 0.234 85 H C -1.533 173.781 175.328 -0.023 0.000 1.388 85 H CA -1.272 54.764 56.048 -0.021 0.000 1.198 85 H CB 1.068 30.821 29.762 -0.015 0.000 1.714 85 H HN 0.026 nan 8.280 nan 0.000 0.536 86 P HA -0.164 nan 4.420 nan 0.000 0.218 86 P C 0.641 177.947 177.300 0.010 0.000 1.148 86 P CA 1.164 64.268 63.100 0.007 0.000 0.822 86 P CB 0.596 32.279 31.700 -0.028 0.000 0.784 87 N N 0.157 118.860 118.700 0.005 0.000 2.120 87 N HA -0.166 4.575 4.740 0.001 0.000 0.188 87 N C 1.820 177.331 175.510 0.001 0.000 1.024 87 N CA 1.202 54.251 53.050 -0.003 0.000 0.852 87 N CB -0.780 37.701 38.487 -0.011 0.000 1.003 87 N HN 0.163 nan 8.380 nan 0.000 0.424 88 E N 0.860 121.074 120.200 0.024 0.000 2.153 88 E HA -0.072 4.278 4.350 0.001 0.000 0.194 88 E C 1.529 178.128 176.600 -0.003 0.000 0.988 88 E CA 1.054 57.457 56.400 0.005 0.000 0.811 88 E CB 0.102 29.809 29.700 0.011 0.000 0.746 88 E HN 0.142 nan 8.360 nan 0.000 0.466 89 R N 0.077 120.589 120.500 0.019 0.000 2.075 89 R HA -0.040 4.300 4.340 0.001 0.000 0.232 89 R C 2.532 178.833 176.300 0.001 0.000 1.126 89 R CA 1.039 57.148 56.100 0.016 0.000 0.963 89 R CB -1.039 29.279 30.300 0.029 0.000 0.858 89 R HN 0.321 nan 8.270 nan 0.000 0.435 90 L N 0.334 121.555 121.223 -0.003 0.000 2.046 90 L HA -0.141 4.200 4.340 0.001 0.000 0.208 90 L C 2.474 179.312 176.870 -0.052 0.000 1.077 90 L CA 1.208 56.042 54.840 -0.010 0.000 0.747 90 L CB -0.474 41.583 42.059 -0.003 0.000 0.896 90 L HN 0.071 nan 8.230 nan 0.000 0.432 91 I N -0.239 120.271 120.570 -0.100 0.000 2.179 91 I HA -0.195 3.976 4.170 0.001 0.000 0.242 91 I C 1.855 177.768 176.117 -0.339 0.000 1.088 91 I CA 0.485 61.634 61.300 -0.253 0.000 1.357 91 I CB -0.421 37.435 38.000 -0.240 0.000 1.051 91 I HN 0.186 nan 8.210 nan 0.000 0.409 95 H N 1.909 121.046 119.070 0.112 0.000 2.387 95 H HA 0.045 4.601 4.556 0.001 0.000 0.299 95 H C 2.427 177.811 175.328 0.093 0.000 1.090 95 H CA 1.196 57.291 56.048 0.079 0.000 1.332 95 H CB 0.021 29.811 29.762 0.047 0.000 1.386 95 H HN 0.475 nan 8.280 nan 0.000 0.516 96 A N 0.729 123.693 122.820 0.239 0.000 1.933 96 A HA -0.234 4.086 4.320 0.001 0.000 0.218 96 A C 2.097 179.832 177.584 0.251 0.000 1.175 96 A CA 1.454 53.613 52.037 0.203 0.000 0.628 96 A CB -0.865 18.234 19.000 0.164 0.000 0.814 96 A HN 0.537 nan 8.150 nan 0.000 0.444 97 Y N -0.013 120.386 120.300 0.166 0.000 2.181 97 Y HA -0.152 4.399 4.550 0.001 0.000 0.288 97 Y C 2.009 177.975 175.900 0.110 0.000 1.146 97 Y CA 1.695 59.912 58.100 0.196 0.000 1.164 97 Y CB -0.357 38.255 38.460 0.253 0.000 0.982 97 Y HN 0.255 nan 8.280 nan 0.000 0.515 98 L N 0.742 121.980 121.223 0.025 0.000 1.989 98 L HA -0.126 4.214 4.340 0.001 0.000 0.211 98 L C 2.465 179.225 176.870 -0.182 0.000 1.071 98 L CA 2.322 57.082 54.840 -0.133 0.000 0.749 98 L CB -1.503 40.557 42.059 0.001 0.000 0.890 98 L HN 0.248 nan 8.230 nan 0.000 0.431 99 A N -1.018 121.773 122.820 -0.048 0.000 1.908 99 A HA -0.287 4.034 4.320 0.001 0.000 0.218 99 A C 2.303 179.850 177.584 -0.062 0.000 1.181 99 A CA 2.011 54.021 52.037 -0.045 0.000 0.627 99 A CB -1.271 17.747 19.000 0.030 0.000 0.818 99 A HN 0.563 nan 8.150 nan 0.000 0.445 100 F N 0.887 120.769 119.950 -0.115 0.000 2.069 100 F HA -0.110 4.418 4.527 0.001 0.000 0.298 100 F C 2.592 178.270 175.800 -0.202 0.000 1.113 100 F CA 1.402 59.381 58.000 -0.035 0.000 1.214 100 F CB -0.520 38.487 39.000 0.013 0.000 0.978 100 F HN 0.253 nan 8.300 nan 0.000 0.474 101 A N 0.436 122.933 122.820 -0.538 0.000 1.908 101 A HA -0.217 4.104 4.320 0.001 0.000 0.218 101 A C 2.326 179.552 177.584 -0.596 0.000 1.181 101 A CA 1.936 53.317 52.037 -1.093 0.000 0.627 101 A CB -0.714 17.089 19.000 -1.995 0.000 0.818 101 A HN 0.486 nan 8.150 nan 0.000 0.445 102 R N -0.658 119.583 120.500 -0.432 0.000 2.062 102 R HA -0.076 4.265 4.340 0.001 0.000 0.229 102 R C 2.161 178.297 176.300 -0.274 0.000 1.128 102 R CA 1.539 57.471 56.100 -0.280 0.000 0.960 102 R CB -0.285 29.886 30.300 -0.216 0.000 0.855 102 R HN 0.671 nan 8.270 nan 0.000 0.432 103 E N -0.438 119.546 120.200 -0.360 0.000 2.107 103 E HA -0.086 4.265 4.350 0.001 0.000 0.191 103 E C 0.238 176.382 176.600 -0.760 0.000 0.982 103 E CA 0.791 56.871 56.400 -0.533 0.000 0.809 103 E CB 0.203 29.550 29.700 -0.588 0.000 0.756 103 E HN 0.443 nan 8.360 nan 0.000 0.459 104 H N -0.281 118.528 119.070 -0.434 0.000 2.386 104 H HA 0.136 4.692 4.556 0.001 0.000 0.232 104 H C -1.889 173.335 175.328 -0.172 0.000 1.416 104 H CA -1.506 54.307 56.048 -0.392 0.000 1.285 104 H CB 0.649 29.968 29.762 -0.739 0.000 1.625 104 H HN 0.168 nan 8.280 nan 0.000 0.521 105 P HA -0.146 nan 4.420 nan 0.000 0.218 105 P C 1.187 178.654 177.300 0.279 0.000 1.149 105 P CA 1.062 64.290 63.100 0.214 0.000 0.817 105 P CB 0.622 32.390 31.700 0.114 0.000 0.785 106 K N -0.357 120.141 120.400 0.163 0.000 2.076 106 K HA 0.060 4.381 4.320 0.001 0.000 0.204 106 K C 2.439 179.131 176.600 0.154 0.000 1.051 106 K CA 0.825 57.192 56.287 0.133 0.000 0.949 106 K CB -0.511 32.037 32.500 0.080 0.000 0.726 106 K HN 0.155 nan 8.250 nan 0.000 0.443 107 L N -0.254 121.075 121.223 0.178 0.000 2.056 107 L HA -0.160 4.181 4.340 0.001 0.000 0.207 107 L C 2.454 179.526 176.870 0.337 0.000 1.078 107 L CA 1.083 56.045 54.840 0.205 0.000 0.749 107 L CB -0.479 41.699 42.059 0.200 0.000 0.901 107 L HN 0.337 nan 8.230 nan 0.000 0.433 108 W N 1.257 122.710 121.300 0.255 0.000 2.354 108 W HA -0.188 4.472 4.660 0.001 0.000 0.315 108 W C 2.698 179.474 176.519 0.428 0.000 1.206 108 W CA 1.210 58.812 57.345 0.428 0.000 1.290 108 W CB -0.190 29.471 29.460 0.335 0.000 1.152 108 W HN -0.106 nan 8.180 nan 0.000 0.489 109 R N 0.588 121.129 120.500 0.067 0.000 2.105 109 R HA -0.120 4.220 4.340 0.001 0.000 0.239 109 R C 2.265 178.573 176.300 0.014 0.000 1.135 109 R CA 1.614 57.650 56.100 -0.105 0.000 0.967 109 R CB -1.770 28.503 30.300 -0.044 0.000 0.861 109 R HN 0.372 nan 8.270 nan 0.000 0.442 110 A N 1.311 124.159 122.820 0.047 0.000 1.978 110 A HA -0.128 4.193 4.320 0.001 0.000 0.220 110 A C 2.355 179.920 177.584 -0.031 0.000 1.170 110 A CA 1.151 53.197 52.037 0.016 0.000 0.636 110 A CB -0.553 18.459 19.000 0.021 0.000 0.810 110 A HN 0.216 nan 8.150 nan 0.000 0.448 111 L N -2.420 118.766 121.223 -0.062 0.000 2.083 111 L HA -0.159 4.181 4.340 0.001 0.000 0.209 111 L C 2.185 178.801 176.870 -0.424 0.000 1.083 111 L CA 1.328 56.014 54.840 -0.256 0.000 0.752 111 L CB -0.482 41.371 42.059 -0.343 0.000 0.899 111 L HN 0.428 nan 8.230 nan 0.000 0.433 112 F N -0.904 119.022 119.950 -0.039 0.000 2.656 112 F HA 0.004 4.532 4.527 0.001 0.000 0.291 112 F C 1.898 177.681 175.800 -0.028 0.000 1.122 112 F CA 0.245 58.225 58.000 -0.034 0.000 1.427 112 F CB -0.072 38.882 39.000 -0.078 0.000 1.125 112 F HN 0.007 nan 8.300 nan 0.000 0.583 113 D N -0.259 120.198 120.400 0.096 0.000 2.327 113 D HA 0.017 4.658 4.640 0.001 0.000 0.205 113 D C 0.935 177.244 176.300 0.016 0.000 0.989 113 D CA 0.436 54.466 54.000 0.051 0.000 0.873 113 D CB -0.030 40.790 40.800 0.033 0.000 0.955 113 D HN -0.010 nan 8.370 nan 0.000 0.515 114 V N 1.514 121.421 119.914 -0.011 0.000 2.872 114 V HA -0.056 4.065 4.120 0.001 0.000 0.307 114 V C 0.583 176.655 176.094 -0.037 0.000 1.072 114 V CA -0.084 62.193 62.300 -0.039 0.000 1.148 114 V CB 0.861 32.636 31.823 -0.079 0.000 0.954 114 V HN 0.008 nan 8.190 nan 0.000 0.490 118 S N -0.506 115.192 115.700 -0.003 0.000 2.481 118 S HA -0.083 4.388 4.470 0.001 0.000 0.231 118 S C 0.814 175.410 174.600 -0.007 0.000 0.996 118 S CA 0.917 59.112 58.200 -0.009 0.000 0.942 118 S CB 0.046 63.243 63.200 -0.004 0.000 0.768 118 S HN 0.501 nan 8.310 nan 0.000 0.520 119 D N 2.263 122.660 120.400 -0.004 0.000 2.103 119 D HA 0.118 4.759 4.640 0.001 0.000 0.199 119 D C 1.386 177.681 176.300 -0.008 0.000 0.978 119 D CA 1.178 55.176 54.000 -0.004 0.000 0.829 119 D CB -0.751 40.049 40.800 -0.000 0.000 0.981 119 D HN 0.519 nan 8.370 nan 0.000 0.464 120 G N 1.172 109.965 108.800 -0.011 0.000 2.535 120 G HA2 0.352 4.313 3.960 0.001 0.000 0.282 120 G HA3 0.352 4.313 3.960 0.001 0.000 0.282 120 G C -2.305 172.583 174.900 -0.020 0.000 1.350 120 G CA -0.688 44.403 45.100 -0.015 0.000 1.039 120 G HN -0.029 nan 8.290 nan 0.000 0.509 121 P HA 0.273 nan 4.420 nan 0.000 0.276 121 P C -0.801 176.474 177.300 -0.041 0.000 1.253 121 P CA -0.125 62.961 63.100 -0.023 0.000 0.766 121 P CB 1.337 33.029 31.700 -0.015 0.000 0.845 122 V N 6.659 126.548 119.914 -0.041 0.000 2.347 122 V HA 0.254 4.375 4.120 0.001 0.000 0.280 122 V C -1.941 174.118 176.094 -0.059 0.000 1.021 122 V CA -1.739 60.524 62.300 -0.061 0.000 0.847 122 V CB 1.010 32.809 31.823 -0.040 0.000 0.990 122 V HN 0.511 nan 8.190 nan 0.000 0.444 123 P HA 0.163 nan 4.420 nan 0.000 0.267 123 P C 0.802 178.058 177.300 -0.074 0.000 1.205 123 P CA -0.015 63.052 63.100 -0.055 0.000 0.765 123 P CB 0.582 32.244 31.700 -0.063 0.000 0.828 124 Q N 2.014 121.834 119.800 0.033 0.000 2.133 124 Q HA -0.202 4.138 4.340 0.001 0.000 0.208 124 Q C 1.849 177.907 176.000 0.097 0.000 0.991 124 Q CA 1.749 57.584 55.803 0.054 0.000 0.867 124 Q CB -0.351 28.431 28.738 0.073 0.000 0.911 124 Q HN 0.747 nan 8.270 nan 0.000 0.417 125 W N -0.178 121.191 121.300 0.115 0.000 2.363 125 W HA -0.224 4.436 4.660 0.001 0.000 0.296 125 W C 1.558 178.196 176.519 0.199 0.000 1.212 125 W CA 0.748 58.180 57.345 0.144 0.000 1.260 125 W CB -1.099 28.438 29.460 0.129 0.000 1.131 125 W HN 0.137 nan 8.180 nan 0.000 0.530 126 Y N 2.330 122.025 120.300 -1.008 0.000 2.133 126 Y HA 0.031 4.582 4.550 0.001 0.000 0.287 126 Y C 2.952 178.602 175.900 -0.416 0.000 1.134 126 Y CA 2.948 60.447 58.100 -1.002 0.000 1.133 126 Y CB -0.844 36.952 38.460 -1.108 0.000 0.987 126 Y HN -0.053 nan 8.280 nan 0.000 0.502 127 G N -1.468 107.219 108.800 -0.189 0.000 2.440 127 G HA2 -0.389 3.572 3.960 0.001 0.000 0.218 127 G HA3 -0.389 3.572 3.960 0.001 0.000 0.218 127 G C 1.442 176.190 174.900 -0.255 0.000 1.154 127 G CA 1.358 46.333 45.100 -0.208 0.000 0.767 127 G HN 0.584 nan 8.290 nan 0.000 0.552 128 H N 1.270 120.215 119.070 -0.207 0.000 2.353 128 H HA 0.323 4.880 4.556 0.001 0.000 0.300 128 H C 1.991 177.178 175.328 -0.234 0.000 1.090 128 H CA 0.906 56.853 56.048 -0.168 0.000 1.327 128 H CB -0.450 29.281 29.762 -0.051 0.000 1.383 128 H HN 0.412 nan 8.280 nan 0.000 0.508 132 Q N 0.334 119.782 119.800 -0.587 0.000 2.084 132 Q HA -0.082 4.258 4.340 0.001 0.000 0.202 132 Q C 1.792 177.395 176.000 -0.662 0.000 0.978 132 Q CA 1.896 57.349 55.803 -0.582 0.000 0.844 132 Q CB -0.219 28.204 28.738 -0.524 0.000 0.898 132 Q HN 0.742 nan 8.270 nan 0.000 0.426 133 L N -0.442 120.500 121.223 -0.469 0.000 2.017 133 L HA -0.170 4.170 4.340 0.001 0.000 0.208 133 L C 2.254 179.059 176.870 -0.110 0.000 1.073 133 L CA 0.863 55.571 54.840 -0.220 0.000 0.745 133 L CB -0.499 41.428 42.059 -0.220 0.000 0.894 133 L HN 0.240 nan 8.230 nan 0.000 0.432 134 F N 0.493 120.191 119.950 -0.420 0.000 2.269 134 F HA -0.185 4.343 4.527 0.001 0.000 0.301 134 F C 2.761 178.392 175.800 -0.281 0.000 1.082 134 F CA 0.991 58.796 58.000 -0.325 0.000 1.360 134 F CB -1.020 37.791 39.000 -0.314 0.000 1.041 134 F HN 0.018 nan 8.300 nan 0.000 0.512 135 S N -0.972 114.589 115.700 -0.232 0.000 2.399 135 S HA -0.211 4.259 4.470 0.001 0.000 0.231 135 S C 1.769 176.242 174.600 -0.212 0.000 1.022 135 S CA 1.051 59.087 58.200 -0.274 0.000 0.983 135 S CB -0.602 62.356 63.200 -0.404 0.000 0.803 135 S HN 0.360 nan 8.310 nan 0.000 0.480 136 Y N 1.402 121.685 120.300 -0.028 0.000 2.293 136 Y HA 0.067 4.617 4.550 0.001 0.000 0.291 136 Y C 2.008 177.891 175.900 -0.028 0.000 1.137 136 Y CA -0.123 57.962 58.100 -0.024 0.000 1.202 136 Y CB -0.747 37.700 38.460 -0.022 0.000 0.990 136 Y HN 0.249 nan 8.280 nan 0.000 0.537 137 I N -1.014 119.590 120.570 0.056 0.000 2.333 137 I HA -0.203 3.967 4.170 0.001 0.000 0.246 137 I C 2.067 178.174 176.117 -0.017 0.000 1.106 137 I CA 1.408 62.702 61.300 -0.010 0.000 1.411 137 I CB -0.663 37.258 38.000 -0.132 0.000 1.082 137 I HN 0.093 nan 8.210 nan 0.000 0.420 138 T N 0.345 114.875 114.554 -0.040 0.000 2.759 138 T HA -0.163 4.188 4.350 0.001 0.000 0.269 138 T C 1.883 176.590 174.700 0.011 0.000 1.042 138 T CA 1.947 64.034 62.100 -0.022 0.000 1.140 138 T CB -0.448 68.397 68.868 -0.038 0.000 0.864 138 T HN 0.369 nan 8.240 nan 0.000 0.455 139 T N 2.633 117.199 114.554 0.020 0.000 2.607 139 T HA -0.100 4.251 4.350 0.001 0.000 0.267 139 T C -0.348 174.372 174.700 0.034 0.000 1.049 139 T CA 1.553 63.673 62.100 0.032 0.000 1.162 139 T CB -1.372 67.527 68.868 0.052 0.000 0.863 139 T HN 0.417 nan 8.240 nan 0.000 0.424 140 P HA 0.031 nan 4.420 nan 0.000 0.217 140 P C 1.695 179.016 177.300 0.035 0.000 1.150 140 P CA 0.909 64.025 63.100 0.026 0.000 0.832 140 P CB -0.303 31.413 31.700 0.026 0.000 0.787 141 L N -0.437 120.828 121.223 0.070 0.000 2.079 141 L HA -0.177 4.163 4.340 0.001 0.000 0.210 141 L C 2.703 179.682 176.870 0.182 0.000 1.081 141 L CA 1.678 56.616 54.840 0.163 0.000 0.752 141 L CB -1.172 40.981 42.059 0.155 0.000 0.896 141 L HN -0.032 nan 8.230 nan 0.000 0.433 142 A N -0.019 122.860 122.820 0.098 0.000 1.972 142 A HA -0.208 4.113 4.320 0.001 0.000 0.219 142 A C 2.308 179.922 177.584 0.050 0.000 1.169 142 A CA 1.578 53.662 52.037 0.079 0.000 0.635 142 A CB -0.270 18.756 19.000 0.043 0.000 0.810 142 A HN 0.351 nan 8.150 nan 0.000 0.446 143 K N -0.517 119.892 120.400 0.015 0.000 2.062 143 K HA 0.039 4.360 4.320 0.001 0.000 0.205 143 K C 1.767 178.321 176.600 -0.077 0.000 1.051 143 K CA 1.374 57.645 56.287 -0.026 0.000 0.941 143 K CB -0.300 32.178 32.500 -0.037 0.000 0.719 143 K HN 0.505 nan 8.250 nan 0.000 0.440 144 I N 0.005 120.501 120.570 -0.124 0.000 2.252 144 I HA -0.197 3.973 4.170 0.001 0.000 0.245 144 I C 0.438 176.237 176.117 -0.529 0.000 1.102 144 I CA 1.111 62.196 61.300 -0.359 0.000 1.385 144 I CB 0.110 37.822 38.000 -0.481 0.000 1.064 144 I HN -0.021 nan 8.210 nan 0.000 0.414 145 F N 1.594 121.535 119.950 -0.015 0.000 2.389 145 F HA 0.301 4.828 4.527 0.001 0.000 0.327 145 F C -1.474 174.318 175.800 -0.013 0.000 1.204 145 F CA -2.183 55.809 58.000 -0.014 0.000 1.209 145 F CB -0.051 38.940 39.000 -0.015 0.000 1.460 145 F HN -0.090 nan 8.300 nan 0.000 0.537 146 P HA -0.160 nan 4.420 nan 0.000 0.222 146 P C 0.702 178.040 177.300 0.063 0.000 1.147 146 P CA 1.405 64.539 63.100 0.057 0.000 0.790 146 P CB 0.354 32.064 31.700 0.017 0.000 0.780 147 E N -0.281 119.968 120.200 0.082 0.000 2.435 147 E HA 0.056 4.406 4.350 0.001 0.000 0.195 147 E C 0.362 176.996 176.600 0.056 0.000 1.029 147 E CA 0.097 56.534 56.400 0.062 0.000 0.865 147 E CB -0.004 29.732 29.700 0.061 0.000 0.833 147 E HN 0.211 nan 8.360 nan 0.000 0.510 148 S N 2.369 118.115 115.700 0.075 0.000 2.548 148 S HA 0.047 4.517 4.470 0.001 0.000 0.277 148 S C -0.062 174.548 174.600 0.017 0.000 1.315 148 S CA -0.680 57.538 58.200 0.030 0.000 1.050 148 S CB 0.704 63.907 63.200 0.005 0.000 0.918 148 S HN 0.217 nan 8.310 nan 0.000 0.497 149 D N 1.298 121.697 120.400 -0.002 0.000 2.411 149 D HA 0.149 4.790 4.640 0.001 0.000 0.251 149 D C 0.492 176.786 176.300 -0.009 0.000 1.201 149 D CA -0.577 53.422 54.000 -0.003 0.000 0.996 149 D CB 0.305 41.102 40.800 -0.006 0.000 1.101 149 D HN 0.228 nan 8.370 nan 0.000 0.504 150 D N -0.257 120.138 120.400 -0.008 0.000 2.133 150 D HA -0.165 4.475 4.640 0.001 0.000 0.195 150 D C 1.943 178.233 176.300 -0.018 0.000 0.997 150 D CA 2.197 56.191 54.000 -0.011 0.000 0.840 150 D CB -0.604 40.191 40.800 -0.008 0.000 0.947 150 D HN 0.554 nan 8.370 nan 0.000 0.452 151 A N 0.952 123.761 122.820 -0.019 0.000 1.877 151 A HA -0.214 4.107 4.320 0.001 0.000 0.216 151 A C 2.115 179.677 177.584 -0.036 0.000 1.186 151 A CA 1.638 53.661 52.037 -0.022 0.000 0.620 151 A CB -0.592 18.396 19.000 -0.019 0.000 0.822 151 A HN 0.208 nan 8.150 nan 0.000 0.443 152 E N -0.184 119.988 120.200 -0.046 0.000 2.077 152 E HA -0.161 4.190 4.350 0.001 0.000 0.193 152 E C 1.952 178.490 176.600 -0.104 0.000 0.989 152 E CA 1.262 57.615 56.400 -0.079 0.000 0.800 152 E CB -0.307 29.345 29.700 -0.081 0.000 0.746 152 E HN 0.617 nan 8.360 nan 0.000 0.452 153 L N 0.653 121.832 121.223 -0.073 0.000 2.083 153 L HA -0.200 4.141 4.340 0.001 0.000 0.209 153 L C 2.269 179.100 176.870 -0.066 0.000 1.083 153 L CA 1.305 56.104 54.840 -0.068 0.000 0.752 153 L CB -0.259 41.788 42.059 -0.021 0.000 0.899 153 L HN 0.131 nan 8.230 nan 0.000 0.433 154 D N -0.269 120.105 120.400 -0.044 0.000 2.117 154 D HA -0.089 4.552 4.640 0.001 0.000 0.197 154 D C 1.251 177.531 176.300 -0.032 0.000 0.987 154 D CA 0.633 54.619 54.000 -0.024 0.000 0.829 154 D CB 0.121 40.922 40.800 0.000 0.000 0.961 154 D HN 0.047 nan 8.370 nan 0.000 0.460 158 R N 1.332 121.717 120.500 -0.192 0.000 2.091 158 R HA -0.042 4.299 4.340 0.001 0.000 0.238 158 R C 2.304 178.612 176.300 0.014 0.000 1.136 158 R CA 2.152 58.226 56.100 -0.042 0.000 0.959 158 R CB -0.562 29.792 30.300 0.089 0.000 0.856 158 R HN 0.340 nan 8.270 nan 0.000 0.437 159 T N 1.416 115.955 114.554 -0.024 0.000 2.674 159 T HA -0.087 4.264 4.350 0.001 0.000 0.265 159 T C 1.867 176.552 174.700 -0.024 0.000 1.039 159 T CA 1.156 63.245 62.100 -0.019 0.000 1.150 159 T CB -0.140 68.703 68.868 -0.042 0.000 0.864 159 T HN 0.125 nan 8.240 nan 0.000 0.427 160 L N -0.242 120.958 121.223 -0.038 0.000 2.109 160 L HA 0.057 4.397 4.340 0.001 0.000 0.207 160 L C 2.305 179.146 176.870 -0.047 0.000 1.086 160 L CA 0.960 55.780 54.840 -0.032 0.000 0.760 160 L CB -0.604 41.446 42.059 -0.016 0.000 0.910 160 L HN 0.168 nan 8.230 nan 0.000 0.437 161 F N 1.196 121.040 119.950 -0.177 0.000 2.069 161 F HA -0.256 4.271 4.527 0.001 0.000 0.298 161 F C 2.628 178.407 175.800 -0.036 0.000 1.113 161 F CA 1.883 59.769 58.000 -0.191 0.000 1.214 161 F CB -0.492 38.296 39.000 -0.353 0.000 0.978 161 F HN -0.069 nan 8.300 nan 0.000 0.474 162 S N -0.093 115.499 115.700 -0.181 0.000 2.383 162 S HA -0.208 4.262 4.470 0.001 0.000 0.229 162 S C 2.177 176.700 174.600 -0.129 0.000 1.030 162 S CA 1.437 59.548 58.200 -0.148 0.000 1.002 162 S CB -0.622 62.601 63.200 0.038 0.000 0.829 162 S HN 0.472 nan 8.310 nan 0.000 0.467 163 S N 1.106 116.746 115.700 -0.100 0.000 2.355 163 S HA -0.044 4.427 4.470 0.001 0.000 0.222 163 S C 2.066 176.622 174.600 -0.074 0.000 1.031 163 S CA 1.073 59.237 58.200 -0.061 0.000 0.993 163 S CB -0.424 62.755 63.200 -0.035 0.000 0.859 163 S HN 0.346 nan 8.310 nan 0.000 0.453 164 V N 1.558 121.404 119.914 -0.113 0.000 2.343 164 V HA -0.209 3.912 4.120 0.001 0.000 0.247 164 V C 2.275 178.356 176.094 -0.022 0.000 1.051 164 V CA 2.231 64.495 62.300 -0.060 0.000 1.036 164 V CB -0.834 30.958 31.823 -0.050 0.000 0.654 164 V HN 0.545 nan 8.190 nan 0.000 0.451 165 H N 0.769 119.665 119.070 -0.289 0.000 2.352 165 H HA -0.102 4.455 4.556 0.001 0.000 0.299 165 H C 2.192 177.499 175.328 -0.033 0.000 1.097 165 H CA 1.926 57.892 56.048 -0.136 0.000 1.311 165 H CB -0.566 28.897 29.762 -0.497 0.000 1.377 165 H HN 0.355 nan 8.280 nan 0.000 0.504 166 G N 0.368 109.101 108.800 -0.111 0.000 2.418 166 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 166 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 166 G C 1.826 176.673 174.900 -0.089 0.000 1.158 166 G CA 0.971 46.004 45.100 -0.112 0.000 0.771 166 G HN 0.467 nan 8.290 nan 0.000 0.545 167 I N 0.331 120.872 120.570 -0.049 0.000 2.127 167 I HA -0.200 3.970 4.170 0.001 0.000 0.241 167 I C 2.811 178.910 176.117 -0.029 0.000 1.075 167 I CA 0.798 62.084 61.300 -0.024 0.000 1.334 167 I CB -0.338 37.663 38.000 0.002 0.000 1.040 167 I HN 0.040 nan 8.210 nan 0.000 0.405 168 V N 0.520 120.421 119.914 -0.022 0.000 2.295 168 V HA -0.273 3.848 4.120 0.001 0.000 0.246 168 V C 2.349 178.419 176.094 -0.041 0.000 1.049 168 V CA 1.691 63.962 62.300 -0.047 0.000 1.024 168 V CB -0.600 31.202 31.823 -0.036 0.000 0.648 168 V HN 0.342 nan 8.190 nan 0.000 0.447 169 L N -0.057 121.127 121.223 -0.065 0.000 1.970 169 L HA -0.171 4.170 4.340 0.001 0.000 0.212 169 L C 2.223 179.087 176.870 -0.011 0.000 1.071 169 L CA 2.050 56.877 54.840 -0.020 0.000 0.751 169 L CB -0.643 41.228 42.059 -0.313 0.000 0.889 169 L HN 0.207 nan 8.230 nan 0.000 0.432 170 L N -0.931 120.264 121.223 -0.046 0.000 2.141 170 L HA -0.088 4.253 4.340 0.001 0.000 0.209 170 L C 2.464 179.326 176.870 -0.014 0.000 1.094 170 L CA 0.995 55.820 54.840 -0.025 0.000 0.763 170 L CB -1.369 40.673 42.059 -0.027 0.000 0.908 170 L HN 0.496 nan 8.230 nan 0.000 0.437 171 G N 0.326 109.114 108.800 -0.020 0.000 2.394 171 G HA2 -0.146 3.814 3.960 0.001 0.000 0.214 171 G HA3 -0.146 3.814 3.960 0.001 0.000 0.214 171 G C 1.611 176.498 174.900 -0.021 0.000 1.176 171 G CA 0.298 45.384 45.100 -0.022 0.000 0.786 171 G HN 0.209 nan 8.290 nan 0.000 0.533 172 L N 0.190 121.401 121.223 -0.019 0.000 2.141 172 L HA 0.033 4.373 4.340 0.001 0.000 0.209 172 L C 2.582 179.467 176.870 0.025 0.000 1.094 172 L CA 0.858 55.691 54.840 -0.011 0.000 0.763 172 L CB -0.357 41.682 42.059 -0.033 0.000 0.908 172 L HN 0.269 nan 8.230 nan 0.000 0.437 173 E N 0.327 120.551 120.200 0.040 0.000 2.478 173 E HA -0.095 4.256 4.350 0.001 0.000 0.198 173 E C -0.117 176.491 176.600 0.013 0.000 1.046 173 E CA 0.022 56.442 56.400 0.034 0.000 0.870 173 E CB -0.114 29.605 29.700 0.031 0.000 0.818 173 E HN 0.494 nan 8.360 nan 0.000 0.527 174 N N 1.605 120.307 118.700 0.004 0.000 2.735 174 N HA -0.156 4.584 4.740 0.001 0.000 0.248 174 N C -0.775 174.734 175.510 -0.002 0.000 1.083 174 N CA -0.153 52.895 53.050 -0.002 0.000 0.703 174 N CB -0.351 38.134 38.487 -0.003 0.000 1.005 174 N HN 0.030 nan 8.380 nan 0.000 0.550 175 R N 1.097 121.596 120.500 -0.002 0.000 2.594 175 R HA 0.118 4.458 4.340 0.001 0.000 0.272 175 R C 1.784 178.082 176.300 -0.004 0.000 1.074 175 R CA -0.210 55.889 56.100 -0.002 0.000 1.105 175 R CB 0.075 30.373 30.300 -0.004 0.000 1.008 175 R HN 0.412 nan 8.270 nan 0.000 0.472 176 I N -0.799 119.770 120.570 -0.003 0.000 2.700 176 I HA -0.203 3.967 4.170 0.001 0.000 0.261 176 I C 1.259 177.374 176.117 -0.003 0.000 1.219 176 I CA 1.684 62.982 61.300 -0.003 0.000 1.463 176 I CB -0.164 37.835 38.000 -0.002 0.000 1.092 176 I HN 0.418 nan 8.210 nan 0.000 0.452 177 S N 0.299 115.997 115.700 -0.004 0.000 2.556 177 S HA 0.340 4.810 4.470 0.001 0.000 0.216 177 S C 1.112 175.708 174.600 -0.006 0.000 0.970 177 S CA -0.063 58.134 58.200 -0.004 0.000 0.912 177 S CB -0.331 62.867 63.200 -0.004 0.000 0.790 177 S HN 0.526 nan 8.310 nan 0.000 0.504 178 G N 1.044 109.839 108.800 -0.008 0.000 2.504 178 G HA2 0.525 4.486 3.960 0.001 0.000 0.288 178 G HA3 0.525 4.486 3.960 0.001 0.000 0.288 178 G C -0.541 174.354 174.900 -0.009 0.000 1.182 178 G CA -0.650 44.444 45.100 -0.010 0.000 0.894 178 G HN 0.242 nan 8.290 nan 0.000 0.521 179 V N 2.683 122.591 119.914 -0.010 0.000 2.521 179 V HA 0.124 4.244 4.120 0.001 0.000 0.286 179 V C -1.581 174.506 176.094 -0.012 0.000 1.034 179 V CA -0.917 61.379 62.300 -0.008 0.000 1.045 179 V CB 0.975 32.795 31.823 -0.004 0.000 0.974 179 V HN 0.558 nan 8.190 nan 0.000 0.480 180 P HA 0.060 nan 4.420 nan 0.000 0.266 180 P C 1.163 178.450 177.300 -0.021 0.000 1.195 180 P CA 0.417 63.508 63.100 -0.015 0.000 0.768 180 P CB 0.594 32.286 31.700 -0.014 0.000 0.838 181 G N 2.364 111.148 108.800 -0.026 0.000 2.574 181 G HA2 -0.405 3.556 3.960 0.001 0.000 0.220 181 G HA3 -0.405 3.556 3.960 0.001 0.000 0.220 181 G C 1.558 176.434 174.900 -0.041 0.000 1.173 181 G CA 1.320 46.398 45.100 -0.036 0.000 0.772 181 G HN 0.627 nan 8.290 nan 0.000 0.585 182 E N -0.209 119.970 120.200 -0.035 0.000 2.333 182 E HA -0.045 4.305 4.350 0.001 0.000 0.198 182 E C 2.175 178.754 176.600 -0.034 0.000 1.007 182 E CA 1.499 57.877 56.400 -0.037 0.000 0.845 182 E CB -0.325 29.357 29.700 -0.030 0.000 0.766 182 E HN 0.572 nan 8.360 nan 0.000 0.507 183 Q N -1.158 118.626 119.800 -0.026 0.000 2.247 183 Q HA 0.331 4.671 4.340 0.001 0.000 0.211 183 Q C 2.111 178.106 176.000 -0.009 0.000 0.861 183 Q CA -0.085 55.708 55.803 -0.016 0.000 0.949 183 Q CB 0.590 29.323 28.738 -0.009 0.000 1.115 183 Q HN 0.546 nan 8.270 nan 0.000 0.507 184 L N 0.425 121.637 121.223 -0.017 0.000 2.017 184 L HA -0.210 4.130 4.340 0.001 0.000 0.208 184 L C 2.261 179.151 176.870 0.035 0.000 1.073 184 L CA 1.493 56.333 54.840 -0.001 0.000 0.745 184 L CB -0.331 41.716 42.059 -0.021 0.000 0.894 184 L HN 0.128 nan 8.230 nan 0.000 0.432 185 K N -0.673 119.723 120.400 -0.007 0.000 2.032 185 K HA -0.078 4.242 4.320 0.001 0.000 0.209 185 K C 1.126 177.827 176.600 0.169 0.000 1.048 185 K CA 1.103 57.390 56.287 0.000 0.000 0.927 185 K CB -0.466 31.820 32.500 -0.356 0.000 0.712 185 K HN 0.290 nan 8.250 nan 0.000 0.441 189 R N 2.152 122.696 120.500 0.072 0.000 2.080 189 R HA -0.117 4.224 4.340 0.001 0.000 0.236 189 R C 2.066 178.380 176.300 0.022 0.000 1.137 189 R CA 2.008 58.129 56.100 0.034 0.000 0.943 189 R CB -0.266 30.085 30.300 0.084 0.000 0.846 189 R HN 0.322 nan 8.270 nan 0.000 0.431 190 L N 0.721 121.963 121.223 0.031 0.000 2.131 190 L HA -0.172 4.169 4.340 0.001 0.000 0.210 190 L C 2.437 179.317 176.870 0.016 0.000 1.092 190 L CA 0.479 55.332 54.840 0.021 0.000 0.759 190 L CB -0.389 41.682 42.059 0.020 0.000 0.903 190 L HN 0.304 nan 8.230 nan 0.000 0.435 191 L N -0.239 120.994 121.223 0.017 0.000 2.023 191 L HA -0.151 4.189 4.340 0.001 0.000 0.205 191 L C 2.243 179.121 176.870 0.013 0.000 1.073 191 L CA 1.728 56.577 54.840 0.014 0.000 0.745 191 L CB -0.351 41.716 42.059 0.013 0.000 0.900 191 L HN 0.070 nan 8.230 nan 0.000 0.435 192 L N -0.703 120.523 121.223 0.005 0.000 2.201 192 L HA -0.148 4.193 4.340 0.001 0.000 0.212 192 L C 2.408 179.278 176.870 0.001 0.000 1.105 192 L CA 1.008 55.849 54.840 0.002 0.000 0.775 192 L CB -0.598 41.450 42.059 -0.018 0.000 0.913 192 L HN 0.369 nan 8.230 nan 0.000 0.440 193 E N 0.007 120.207 120.200 -0.001 0.000 2.204 193 E HA -0.237 4.114 4.350 0.001 0.000 0.195 193 E C 1.990 178.589 176.600 -0.001 0.000 0.990 193 E CA 0.834 57.233 56.400 -0.002 0.000 0.821 193 E CB -0.011 29.690 29.700 0.001 0.000 0.750 193 E HN 0.585 nan 8.360 nan 0.000 0.477 194 Q N 0.263 120.069 119.800 0.009 0.000 2.435 194 Q HA 0.021 4.361 4.340 0.001 0.000 0.207 194 Q C 0.151 176.169 176.000 0.030 0.000 0.956 194 Q CA 0.042 55.854 55.803 0.016 0.000 0.917 194 Q CB 0.524 29.275 28.738 0.021 0.000 0.997 194 Q HN 0.045 nan 8.270 nan 0.000 0.497 195 V N 0.793 120.728 119.914 0.036 0.000 2.572 195 V HA 0.208 4.329 4.120 0.001 0.000 0.291 195 V C 1.200 177.274 176.094 -0.034 0.000 1.039 195 V CA 0.998 63.347 62.300 0.082 0.000 1.055 195 V CB 0.690 32.581 31.823 0.113 0.000 0.969 195 V HN 0.595 nan 8.190 nan 0.000 0.482 196 G N 4.598 113.366 108.800 -0.053 0.000 2.137 196 G HA2 -0.245 3.715 3.960 0.001 0.000 0.237 196 G HA3 -0.245 3.715 3.960 0.001 0.000 0.237 196 G C 0.422 175.241 174.900 -0.135 0.000 1.002 196 G CA 0.069 44.943 45.100 -0.377 0.000 0.702 196 G HN 1.164 nan 8.290 nan 0.000 0.515 197 R N 0.000 120.492 120.500 -0.013 0.000 2.786 197 R HA 0.000 4.341 4.340 0.001 0.000 0.208 197 R CA 0.000 56.103 56.100 0.005 0.000 0.921 197 R CB 0.000 30.325 30.300 0.041 0.000 0.687 197 R HN 0.000 nan 8.270 nan 0.000 0.535