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 2p2u_1_B DATA FIRST_RESID 9 DATA SEQUENCE VIVADIRQAE GALAEIATID RKVGEIEAQX NEAIDAAKAR ASQKSAPLLA DATA SEQUENCE RRKELEDGVA TFATLNKTEX FXXXXSLDLG FGTIGFRLST QIVQXSKITK DATA SEQUENCE DXTLERLRQF GISEGIRIKE DVNKEAXQGW PDERLEXVGL KRRTTDAFYI DATA SEQUENCE EINREEV 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.088 176.094 -0.010 0.000 1.182 9 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 10 I N 6.444 127.007 120.570 -0.012 0.000 2.439 10 I HA 0.446 4.616 4.170 -0.000 0.000 0.285 10 I C -0.100 176.006 176.117 -0.019 0.000 1.021 10 I CA -0.699 60.590 61.300 -0.017 0.000 1.091 10 I CB 1.761 39.752 38.000 -0.015 0.000 1.242 10 I HN 0.514 nan 8.210 nan 0.000 0.439 11 V N 6.446 126.344 119.914 -0.026 0.000 2.288 11 V HA 0.328 4.448 4.120 -0.000 0.000 0.266 11 V C 1.223 177.298 176.094 -0.031 0.000 1.048 11 V CA -0.120 62.164 62.300 -0.027 0.000 0.842 11 V CB 0.925 32.730 31.823 -0.031 0.000 1.064 11 V HN 0.913 nan 8.190 nan 0.000 0.472 12 A N 4.231 127.037 122.820 -0.023 0.000 2.030 12 A HA 0.184 4.504 4.320 -0.000 0.000 0.215 12 A C 0.767 178.338 177.584 -0.022 0.000 1.164 12 A CA 1.155 53.179 52.037 -0.023 0.000 0.697 12 A CB -0.058 18.932 19.000 -0.017 0.000 0.827 12 A HN 0.850 nan 8.150 nan 0.000 0.457 13 D N -3.538 116.851 120.400 -0.019 0.000 2.744 13 D HA 0.393 5.033 4.640 -0.000 0.000 0.304 13 D C 0.217 176.508 176.300 -0.015 0.000 1.179 13 D CA -0.686 53.304 54.000 -0.017 0.000 1.024 13 D CB 0.302 41.095 40.800 -0.012 0.000 1.453 13 D HN -0.152 nan 8.370 nan 0.000 0.529 14 I N -0.597 119.966 120.570 -0.012 0.000 3.111 14 I HA 0.007 4.177 4.170 -0.000 0.000 0.272 14 I C 1.992 178.106 176.117 -0.005 0.000 1.268 14 I CA 0.535 61.829 61.300 -0.009 0.000 1.467 14 I CB -0.087 37.909 38.000 -0.007 0.000 1.087 14 I HN 0.412 nan 8.210 nan 0.000 0.467 15 R N -0.584 119.913 120.500 -0.005 0.000 2.254 15 R HA 0.076 4.416 4.340 -0.000 0.000 0.195 15 R C 1.728 178.027 176.300 -0.002 0.000 0.957 15 R CA 0.386 56.485 56.100 -0.002 0.000 1.024 15 R CB -0.409 29.889 30.300 -0.002 0.000 0.952 15 R HN 0.308 nan 8.270 nan 0.000 0.484 16 Q N 0.436 120.233 119.800 -0.005 0.000 2.311 16 Q HA 0.107 4.447 4.340 -0.000 0.000 0.203 16 Q C 1.814 177.813 176.000 -0.002 0.000 0.954 16 Q CA 1.223 57.023 55.803 -0.004 0.000 0.885 16 Q CB 0.295 29.028 28.738 -0.008 0.000 0.963 16 Q HN 0.546 nan 8.270 nan 0.000 0.471 17 A N 0.929 123.748 122.820 -0.002 0.000 1.943 17 A HA -0.097 4.223 4.320 -0.000 0.000 0.213 17 A C 1.694 179.284 177.584 0.009 0.000 1.181 17 A CA 0.600 52.639 52.037 0.004 0.000 0.653 17 A CB -0.094 18.907 19.000 0.002 0.000 0.833 17 A HN 0.224 nan 8.150 nan 0.000 0.451 18 E N -0.052 120.152 120.200 0.006 0.000 2.160 18 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 18 E C 1.959 178.562 176.600 0.006 0.000 0.991 18 E CA 0.916 57.320 56.400 0.006 0.000 0.810 18 E CB -0.279 29.423 29.700 0.004 0.000 0.742 18 E HN 0.608 nan 8.360 nan 0.000 0.466 19 G N 0.953 109.756 108.800 0.005 0.000 2.404 19 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 19 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 19 G C 1.660 176.564 174.900 0.007 0.000 1.174 19 G CA 0.718 45.821 45.100 0.004 0.000 0.780 19 G HN 0.355 nan 8.290 nan 0.000 0.537 20 A N 0.881 123.706 122.820 0.009 0.000 1.855 20 A HA 0.109 4.429 4.320 -0.000 0.000 0.215 20 A C 2.347 179.940 177.584 0.016 0.000 1.191 20 A CA 1.142 53.187 52.037 0.013 0.000 0.613 20 A CB -0.502 18.508 19.000 0.017 0.000 0.829 20 A HN 0.262 nan 8.150 nan 0.000 0.442 21 L N -0.613 120.620 121.223 0.018 0.000 2.189 21 L HA -0.260 4.080 4.340 -0.000 0.000 0.214 21 L C 2.920 179.796 176.870 0.010 0.000 1.097 21 L CA 1.856 56.705 54.840 0.015 0.000 0.764 21 L CB -1.405 40.662 42.059 0.013 0.000 0.900 21 L HN 0.517 nan 8.230 nan 0.000 0.436 22 A N -0.646 122.179 122.820 0.008 0.000 1.929 22 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 22 A C 2.322 179.910 177.584 0.006 0.000 1.176 22 A CA 1.290 53.331 52.037 0.006 0.000 0.628 22 A CB -0.298 18.705 19.000 0.005 0.000 0.816 22 A HN 0.426 nan 8.150 nan 0.000 0.444 23 E N -0.149 120.056 120.200 0.007 0.000 2.046 23 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 23 E C 1.875 178.480 176.600 0.008 0.000 0.982 23 E CA 0.876 57.280 56.400 0.007 0.000 0.800 23 E CB -0.196 29.508 29.700 0.007 0.000 0.756 23 E HN 0.627 nan 8.360 nan 0.000 0.449 24 I N 1.309 121.885 120.570 0.011 0.000 2.087 24 I HA -0.373 3.797 4.170 -0.000 0.000 0.240 24 I C 2.599 178.721 176.117 0.008 0.000 1.054 24 I CA 1.463 62.770 61.300 0.011 0.000 1.311 24 I CB -0.473 37.536 38.000 0.015 0.000 1.024 24 I HN 0.182 nan 8.210 nan 0.000 0.402 25 A N -0.454 122.370 122.820 0.007 0.000 1.997 25 A HA -0.267 4.053 4.320 -0.000 0.000 0.221 25 A C 2.349 179.935 177.584 0.005 0.000 1.172 25 A CA 2.684 54.724 52.037 0.005 0.000 0.645 25 A CB -1.037 17.965 19.000 0.005 0.000 0.813 25 A HN 0.470 nan 8.150 nan 0.000 0.454 26 T N -0.379 114.178 114.554 0.005 0.000 2.851 26 T HA 0.035 4.385 4.350 -0.000 0.000 0.262 26 T C 1.783 176.486 174.700 0.004 0.000 1.043 26 T CA 1.033 63.136 62.100 0.004 0.000 1.140 26 T CB -0.323 68.547 68.868 0.004 0.000 0.872 26 T HN 0.426 nan 8.240 nan 0.000 0.446 27 I N 1.543 122.116 120.570 0.005 0.000 2.087 27 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 27 I C 2.337 178.456 176.117 0.005 0.000 1.054 27 I CA 1.550 62.853 61.300 0.005 0.000 1.311 27 I CB -0.487 37.517 38.000 0.007 0.000 1.024 27 I HN 0.205 nan 8.210 nan 0.000 0.402 28 D N 0.485 120.888 120.400 0.005 0.000 2.154 28 D HA -0.237 4.403 4.640 -0.000 0.000 0.190 28 D C 2.237 178.538 176.300 0.003 0.000 1.003 28 D CA 1.431 55.433 54.000 0.004 0.000 0.849 28 D CB -0.418 40.384 40.800 0.003 0.000 0.942 28 D HN 0.248 nan 8.370 nan 0.000 0.446 29 R N 0.285 120.787 120.500 0.003 0.000 2.094 29 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 29 R C 2.142 178.444 176.300 0.002 0.000 1.137 29 R CA 1.317 57.419 56.100 0.002 0.000 0.943 29 R CB 0.090 30.392 30.300 0.002 0.000 0.850 29 R HN 0.065 nan 8.270 nan 0.000 0.433 30 K N 0.124 120.526 120.400 0.003 0.000 2.063 30 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 30 K C 2.103 178.704 176.600 0.002 0.000 1.048 30 K CA 1.581 57.869 56.287 0.002 0.000 0.928 30 K CB -0.862 31.640 32.500 0.003 0.000 0.713 30 K HN 0.291 nan 8.250 nan 0.000 0.442 31 V N -0.554 119.362 119.914 0.002 0.000 2.626 31 V HA -0.010 4.110 4.120 -0.000 0.000 0.252 31 V C 2.007 178.101 176.094 0.001 0.000 1.067 31 V CA 2.203 64.504 62.300 0.002 0.000 1.081 31 V CB -1.006 30.819 31.823 0.003 0.000 0.686 31 V HN 0.230 nan 8.190 nan 0.000 0.468 32 G N -0.604 108.197 108.800 0.001 0.000 2.471 32 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 32 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 32 G C 1.426 176.327 174.900 0.001 0.000 1.125 32 G CA 0.809 45.909 45.100 0.001 0.000 0.775 32 G HN 0.620 nan 8.290 nan 0.000 0.548 33 E N -0.396 119.805 120.200 0.001 0.000 2.122 33 E HA 0.119 4.469 4.350 -0.000 0.000 0.190 33 E C 2.387 178.987 176.600 0.001 0.000 0.977 33 E CA -0.018 56.383 56.400 0.001 0.000 0.820 33 E CB -0.030 29.670 29.700 0.001 0.000 0.770 33 E HN 0.446 nan 8.360 nan 0.000 0.462 34 I N 1.035 121.606 120.570 0.001 0.000 2.179 34 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 34 I C 2.057 178.175 176.117 0.001 0.000 1.088 34 I CA 1.345 62.646 61.300 0.001 0.000 1.357 34 I CB -0.123 37.877 38.000 0.001 0.000 1.051 34 I HN 0.120 nan 8.210 nan 0.000 0.409 35 E N 0.574 120.774 120.200 0.000 0.000 2.171 35 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 35 E C 2.213 178.813 176.600 -0.000 0.000 0.997 35 E CA 1.444 57.844 56.400 0.000 0.000 0.810 35 E CB -0.165 29.535 29.700 -0.000 0.000 0.738 35 E HN 0.553 nan 8.360 nan 0.000 0.467 36 A N 0.565 123.385 122.820 -0.000 0.000 1.898 36 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 36 A C 1.437 179.021 177.584 -0.000 0.000 1.183 36 A CA 0.492 52.529 52.037 -0.000 0.000 0.622 36 A CB -0.238 18.761 19.000 -0.000 0.000 0.824 36 A HN 0.150 nan 8.150 nan 0.000 0.444 40 E N 0.608 120.808 120.200 -0.001 0.000 2.435 40 E HA 0.223 4.573 4.350 -0.000 0.000 0.195 40 E C 1.254 177.853 176.600 -0.001 0.000 1.029 40 E CA 0.913 57.313 56.400 -0.001 0.000 0.865 40 E CB 0.260 29.960 29.700 -0.001 0.000 0.833 40 E HN 0.239 nan 8.360 nan 0.000 0.510 41 A N 1.245 124.065 122.820 -0.001 0.000 1.973 41 A HA 0.190 4.510 4.320 -0.000 0.000 0.210 41 A C 2.072 179.656 177.584 -0.001 0.000 1.200 41 A CA 0.037 52.074 52.037 -0.001 0.000 0.707 41 A CB -0.242 18.758 19.000 -0.000 0.000 0.862 41 A HN 0.241 nan 8.150 nan 0.000 0.461 42 I N 0.330 120.900 120.570 -0.001 0.000 2.567 42 I HA -0.209 3.961 4.170 -0.000 0.000 0.257 42 I C 1.244 177.360 176.117 -0.001 0.000 1.184 42 I CA 1.207 62.506 61.300 -0.001 0.000 1.451 42 I CB -0.186 37.814 38.000 -0.001 0.000 1.089 42 I HN 0.234 nan 8.210 nan 0.000 0.441 43 D N 0.713 121.112 120.400 -0.001 0.000 2.216 43 D HA 0.035 4.675 4.640 -0.000 0.000 0.208 43 D C 2.226 178.525 176.300 -0.001 0.000 0.960 43 D CA 0.974 54.974 54.000 -0.001 0.000 0.861 43 D CB -0.028 40.772 40.800 -0.001 0.000 0.985 43 D HN 0.216 nan 8.370 nan 0.000 0.493 44 A N 0.600 123.419 122.820 -0.001 0.000 2.067 44 A HA 0.125 4.445 4.320 -0.000 0.000 0.219 44 A C 2.115 179.698 177.584 -0.001 0.000 1.158 44 A CA 1.665 53.701 52.037 -0.001 0.000 0.661 44 A CB -0.325 18.675 19.000 -0.001 0.000 0.801 44 A HN 0.212 nan 8.150 nan 0.000 0.452 45 A N -0.014 122.806 122.820 -0.001 0.000 1.878 45 A HA 0.025 4.345 4.320 -0.000 0.000 0.213 45 A C 1.949 179.532 177.584 -0.001 0.000 1.192 45 A CA 1.187 53.224 52.037 -0.001 0.000 0.619 45 A CB -0.333 18.666 19.000 -0.001 0.000 0.837 45 A HN 0.415 nan 8.150 nan 0.000 0.446 46 K N -0.076 120.323 120.400 -0.001 0.000 2.362 46 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 46 K C 1.711 178.310 176.600 -0.002 0.000 1.045 46 K CA 0.988 57.274 56.287 -0.001 0.000 0.936 46 K CB -0.198 32.301 32.500 -0.001 0.000 0.747 46 K HN 0.482 nan 8.250 nan 0.000 0.467 47 A N 0.470 123.289 122.820 -0.002 0.000 2.140 47 A HA 0.066 4.386 4.320 -0.000 0.000 0.209 47 A C 1.811 179.394 177.584 -0.002 0.000 1.181 47 A CA -0.009 52.027 52.037 -0.002 0.000 0.824 47 A CB 0.122 19.121 19.000 -0.002 0.000 0.879 47 A HN 0.102 nan 8.150 nan 0.000 0.480 48 R N 0.046 120.545 120.500 -0.002 0.000 2.075 48 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 48 R C 2.417 178.716 176.300 -0.003 0.000 1.126 48 R CA 1.244 57.343 56.100 -0.002 0.000 0.963 48 R CB -0.410 29.889 30.300 -0.002 0.000 0.858 48 R HN 0.455 nan 8.270 nan 0.000 0.435 49 A N 0.304 123.123 122.820 -0.002 0.000 1.940 49 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 49 A C 2.110 179.692 177.584 -0.003 0.000 1.176 49 A CA 1.882 53.917 52.037 -0.003 0.000 0.631 49 A CB -0.474 18.525 19.000 -0.002 0.000 0.814 49 A HN 0.287 nan 8.150 nan 0.000 0.446 50 S N -2.081 113.617 115.700 -0.003 0.000 2.603 50 S HA 0.035 4.505 4.470 -0.000 0.000 0.220 50 S C 1.755 176.353 174.600 -0.003 0.000 0.967 50 S CA 0.967 59.165 58.200 -0.003 0.000 0.920 50 S CB -0.147 63.052 63.200 -0.002 0.000 0.773 50 S HN 0.690 nan 8.310 nan 0.000 0.529 51 Q N -0.530 119.267 119.800 -0.003 0.000 2.586 51 Q HA 0.242 4.582 4.340 -0.000 0.000 0.243 51 Q C 1.641 177.638 176.000 -0.004 0.000 0.846 51 Q CA -0.024 55.777 55.803 -0.004 0.000 0.959 51 Q CB 0.195 28.931 28.738 -0.003 0.000 1.227 51 Q HN 0.324 nan 8.270 nan 0.000 0.611 52 K N 0.456 120.853 120.400 -0.004 0.000 2.218 52 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 52 K C 1.837 178.433 176.600 -0.006 0.000 1.046 52 K CA 1.677 57.961 56.287 -0.005 0.000 0.933 52 K CB -0.077 32.420 32.500 -0.005 0.000 0.728 52 K HN 0.101 nan 8.250 nan 0.000 0.454 53 S N -0.900 114.797 115.700 -0.006 0.000 2.540 53 S HA 0.240 4.710 4.470 -0.000 0.000 0.222 53 S C 1.798 176.394 174.600 -0.007 0.000 1.008 53 S CA 0.129 58.325 58.200 -0.007 0.000 0.939 53 S CB 0.638 63.835 63.200 -0.006 0.000 0.865 53 S HN 0.225 nan 8.310 nan 0.000 0.499 54 A N 2.797 125.614 122.820 -0.006 0.000 1.929 54 A HA 0.280 4.600 4.320 -0.000 0.000 0.216 54 A C -0.103 177.477 177.584 -0.007 0.000 1.176 54 A CA 0.891 52.924 52.037 -0.006 0.000 0.628 54 A CB -1.534 17.464 19.000 -0.004 0.000 0.816 54 A HN 0.570 nan 8.150 nan 0.000 0.444 55 P HA -0.101 nan 4.420 nan 0.000 0.217 55 P C 1.291 178.584 177.300 -0.011 0.000 1.150 55 P CA 0.556 63.651 63.100 -0.009 0.000 0.832 55 P CB -0.043 31.652 31.700 -0.009 0.000 0.787 56 L N -1.217 119.999 121.223 -0.012 0.000 2.083 56 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 56 L C 2.341 179.202 176.870 -0.014 0.000 1.083 56 L CA 1.643 56.474 54.840 -0.015 0.000 0.752 56 L CB -1.617 40.434 42.059 -0.015 0.000 0.899 56 L HN -0.033 nan 8.230 nan 0.000 0.433 57 L N -1.646 119.570 121.223 -0.011 0.000 2.240 57 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 57 L C 2.477 179.342 176.870 -0.009 0.000 1.106 57 L CA 0.717 55.551 54.840 -0.010 0.000 0.793 57 L CB -0.536 41.519 42.059 -0.007 0.000 0.927 57 L HN 0.207 nan 8.230 nan 0.000 0.446 58 A N 0.375 123.190 122.820 -0.008 0.000 1.968 58 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 58 A C 2.334 179.913 177.584 -0.009 0.000 1.169 58 A CA 1.488 53.521 52.037 -0.007 0.000 0.638 58 A CB -0.312 18.684 19.000 -0.006 0.000 0.812 58 A HN 0.308 nan 8.150 nan 0.000 0.446 59 R N 0.003 120.496 120.500 -0.012 0.000 2.127 59 R HA 0.058 4.398 4.340 -0.000 0.000 0.217 59 R C 2.157 178.447 176.300 -0.017 0.000 1.074 59 R CA 1.445 57.536 56.100 -0.015 0.000 0.991 59 R CB -0.525 29.763 30.300 -0.019 0.000 0.895 59 R HN 0.451 nan 8.270 nan 0.000 0.450 60 R N 0.168 120.658 120.500 -0.016 0.000 2.120 60 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 60 R C 1.535 177.828 176.300 -0.012 0.000 1.123 60 R CA 1.805 57.895 56.100 -0.017 0.000 0.975 60 R CB -0.056 30.234 30.300 -0.016 0.000 0.866 60 R HN 0.107 nan 8.270 nan 0.000 0.446 61 K N 0.888 121.283 120.400 -0.008 0.000 2.044 61 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 61 K C 1.547 178.146 176.600 -0.001 0.000 1.045 61 K CA 1.696 57.980 56.287 -0.004 0.000 0.951 61 K CB -0.095 32.403 32.500 -0.003 0.000 0.738 61 K HN 0.158 nan 8.250 nan 0.000 0.443 62 E N 0.585 120.783 120.200 -0.002 0.000 2.095 62 E HA -0.269 4.081 4.350 -0.000 0.000 0.212 62 E C 1.942 178.541 176.600 -0.002 0.000 1.044 62 E CA 2.306 58.705 56.400 -0.001 0.000 0.857 62 E CB -0.410 29.286 29.700 -0.005 0.000 0.764 62 E HN 0.270 nan 8.360 nan 0.000 0.462 63 L N 0.678 121.896 121.223 -0.009 0.000 2.083 63 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 63 L C 2.763 179.633 176.870 -0.001 0.000 1.083 63 L CA 1.564 56.397 54.840 -0.011 0.000 0.752 63 L CB -0.699 41.346 42.059 -0.024 0.000 0.899 63 L HN 0.293 nan 8.230 nan 0.000 0.433 64 E N -0.026 120.174 120.200 0.000 0.000 2.107 64 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 64 E C 1.257 177.866 176.600 0.015 0.000 0.982 64 E CA 1.286 57.689 56.400 0.005 0.000 0.809 64 E CB -0.189 29.510 29.700 -0.003 0.000 0.756 64 E HN 0.428 nan 8.360 nan 0.000 0.459 65 D N 1.502 121.912 120.400 0.017 0.000 2.084 65 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 65 D C 2.096 178.424 176.300 0.047 0.000 0.990 65 D CA 1.637 55.654 54.000 0.028 0.000 0.826 65 D CB -0.882 39.932 40.800 0.024 0.000 0.971 65 D HN 0.402 nan 8.370 nan 0.000 0.453 66 G N 1.122 109.946 108.800 0.040 0.000 2.574 66 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 66 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 66 G C 1.879 176.839 174.900 0.100 0.000 1.173 66 G CA 1.424 46.556 45.100 0.052 0.000 0.772 66 G HN 0.275 nan 8.290 nan 0.000 0.585 67 V N 1.411 121.378 119.914 0.089 0.000 2.358 67 V HA -0.079 4.041 4.120 -0.000 0.000 0.246 67 V C 3.310 179.523 176.094 0.198 0.000 1.047 67 V CA 2.003 64.396 62.300 0.155 0.000 1.035 67 V CB -0.849 31.031 31.823 0.094 0.000 0.658 67 V HN 0.537 nan 8.190 nan 0.000 0.452 68 A N -0.091 122.790 122.820 0.102 0.000 1.877 68 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 68 A C 2.418 180.077 177.584 0.125 0.000 1.186 68 A CA 2.625 54.700 52.037 0.064 0.000 0.620 68 A CB -1.085 17.932 19.000 0.028 0.000 0.822 68 A HN 0.489 nan 8.150 nan 0.000 0.443 69 T N -0.633 114.002 114.554 0.135 0.000 2.684 69 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 69 T C 1.621 176.434 174.700 0.187 0.000 1.036 69 T CA 1.664 63.848 62.100 0.140 0.000 1.148 69 T CB -0.436 68.502 68.868 0.116 0.000 0.863 69 T HN 0.529 nan 8.240 nan 0.000 0.436 70 F N 2.389 122.381 119.950 0.071 0.000 2.075 70 F HA 0.004 4.530 4.527 -0.000 0.000 0.297 70 F C 2.465 178.343 175.800 0.129 0.000 1.113 70 F CA 1.148 59.196 58.000 0.080 0.000 1.218 70 F CB -0.784 38.251 39.000 0.057 0.000 0.984 70 F HN 0.132 nan 8.300 nan 0.000 0.472 71 A N 0.014 122.822 122.820 -0.020 0.000 1.940 71 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 71 A C 2.265 179.972 177.584 0.204 0.000 1.176 71 A CA 2.579 54.612 52.037 -0.007 0.000 0.631 71 A CB -1.665 17.448 19.000 0.188 0.000 0.814 71 A HN 0.616 nan 8.150 nan 0.000 0.446 72 T N -1.964 112.740 114.554 0.251 0.000 2.770 72 T HA 0.008 4.358 4.350 -0.000 0.000 0.263 72 T C 1.725 176.459 174.700 0.056 0.000 1.039 72 T CA 1.085 63.327 62.100 0.237 0.000 1.142 72 T CB -0.610 68.394 68.868 0.227 0.000 0.868 72 T HN 0.254 nan 8.240 nan 0.000 0.435 73 L N 1.430 122.672 121.223 0.032 0.000 2.661 73 L HA 0.015 4.355 4.340 -0.000 0.000 0.236 73 L C 1.049 177.891 176.870 -0.046 0.000 1.176 73 L CA 1.281 56.121 54.840 -0.000 0.000 0.836 73 L CB -0.739 41.336 42.059 0.027 0.000 0.960 73 L HN 0.565 nan 8.230 nan 0.000 0.455 74 N N -1.268 117.383 118.700 -0.083 0.000 2.390 74 N HA 0.006 4.745 4.740 -0.000 0.000 0.259 74 N C 1.035 176.535 175.510 -0.018 0.000 1.395 74 N CA -0.131 52.855 53.050 -0.107 0.000 0.852 74 N CB 0.842 39.162 38.487 -0.280 0.000 1.371 74 N HN 0.122 nan 8.380 nan 0.000 0.491 75 K N 1.496 121.912 120.400 0.027 0.000 1.977 75 K HA -0.211 4.109 4.320 -0.000 0.000 0.218 75 K C 2.325 178.978 176.600 0.088 0.000 1.051 75 K CA 2.571 58.899 56.287 0.068 0.000 0.953 75 K CB -0.285 32.105 32.500 -0.184 0.000 0.727 75 K HN 0.202 nan 8.250 nan 0.000 0.445 76 T N 0.023 114.576 114.554 -0.001 0.000 2.565 76 T HA -0.248 4.102 4.350 -0.000 0.000 0.265 76 T C 0.606 175.316 174.700 0.017 0.000 1.082 76 T CA 1.669 63.769 62.100 0.000 0.000 1.173 76 T CB -0.702 68.154 68.868 -0.020 0.000 0.864 76 T HN 0.488 nan 8.240 nan 0.000 0.425 85 L N 1.922 123.322 121.223 0.295 0.000 2.290 85 L HA 0.673 5.013 4.340 -0.000 0.000 0.284 85 L C 0.281 177.203 176.870 0.087 0.000 1.078 85 L CA -0.835 54.055 54.840 0.084 0.000 0.815 85 L CB 0.449 42.476 42.059 -0.053 0.000 1.162 85 L HN 0.393 nan 8.230 nan 0.000 0.435 86 D N 3.583 124.014 120.400 0.052 0.000 2.383 86 D HA 0.214 4.854 4.640 -0.000 0.000 0.252 86 D C 0.241 176.563 176.300 0.037 0.000 1.166 86 D CA 0.101 54.125 54.000 0.040 0.000 0.879 86 D CB 1.272 42.084 40.800 0.019 0.000 1.164 86 D HN 0.586 nan 8.370 nan 0.000 0.462 87 L N 3.032 124.287 121.223 0.053 0.000 3.014 87 L HA 0.336 4.676 4.340 -0.000 0.000 0.263 87 L C 1.640 178.546 176.870 0.061 0.000 1.207 87 L CA -0.062 54.815 54.840 0.061 0.000 1.017 87 L CB 0.103 42.215 42.059 0.088 0.000 1.360 87 L HN 0.723 nan 8.230 nan 0.000 0.560 88 G N 0.799 109.606 108.800 0.010 0.000 4.165 88 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.211 88 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.211 88 G C 0.523 175.333 174.900 -0.151 0.000 1.469 88 G CA 0.365 45.412 45.100 -0.088 0.000 0.964 88 G HN 0.178 nan 8.290 nan 0.000 0.613 89 F N 3.311 123.264 119.950 0.006 0.000 2.802 89 F HA 0.461 4.988 4.527 0.000 0.000 0.300 89 F C 1.714 177.519 175.800 0.007 0.000 1.168 89 F CA 1.495 59.498 58.000 0.004 0.000 1.433 89 F CB 0.737 39.738 39.000 0.001 0.000 1.115 89 F HN 0.763 nan 8.300 nan 0.000 0.582 90 G N -1.139 107.748 108.800 0.145 0.000 2.328 90 G HA2 0.357 4.317 3.960 -0.000 0.000 0.295 90 G HA3 0.357 4.317 3.960 -0.000 0.000 0.295 90 G C -1.460 173.485 174.900 0.075 0.000 1.413 90 G CA -0.883 44.273 45.100 0.094 0.000 0.817 90 G HN -0.233 nan 8.290 nan 0.000 0.546 91 T N 0.634 115.225 114.554 0.061 0.000 2.859 91 T HA 0.689 5.039 4.350 -0.000 0.000 0.281 91 T C 0.380 175.122 174.700 0.070 0.000 1.005 91 T CA -0.161 61.980 62.100 0.069 0.000 1.025 91 T CB 1.134 70.036 68.868 0.057 0.000 0.977 91 T HN 0.867 nan 8.240 nan 0.000 0.458 92 I N -0.931 119.706 120.570 0.111 0.000 3.067 92 I HA 1.026 5.196 4.170 -0.000 0.000 0.312 92 I C 0.312 176.494 176.117 0.108 0.000 1.073 92 I CA -0.920 60.428 61.300 0.079 0.000 1.016 92 I CB 2.104 40.171 38.000 0.112 0.000 1.227 92 I HN 0.826 nan 8.210 nan 0.000 0.456 93 G N 1.415 110.108 108.800 -0.178 0.000 2.367 93 G HA2 0.371 4.331 3.960 -0.000 0.000 0.272 93 G HA3 0.371 4.331 3.960 -0.000 0.000 0.272 93 G C -2.145 172.279 174.900 -0.794 0.000 1.271 93 G CA -0.810 43.963 45.100 -0.545 0.000 0.893 93 G HN 0.574 nan 8.290 nan 0.000 0.485 94 F N 0.909 120.584 119.950 -0.459 0.000 2.569 94 F HA 0.843 5.370 4.527 -0.000 0.000 0.312 94 F C 0.546 176.234 175.800 -0.186 0.000 1.109 94 F CA -0.567 57.255 58.000 -0.297 0.000 0.919 94 F CB 2.656 41.447 39.000 -0.347 0.000 1.211 94 F HN 0.843 nan 8.300 nan 0.000 0.446 95 R N 1.942 122.482 120.500 0.066 0.000 2.733 95 R HA 0.742 5.082 4.340 -0.000 0.000 0.272 95 R C -2.366 173.949 176.300 0.024 0.000 1.029 95 R CA -1.131 54.984 56.100 0.026 0.000 0.888 95 R CB 1.631 31.930 30.300 -0.002 0.000 1.251 95 R HN 0.600 nan 8.270 nan 0.000 0.464 96 L N 1.351 122.581 121.223 0.012 0.000 2.282 96 L HA 0.471 4.811 4.340 -0.000 0.000 0.288 96 L C -0.517 176.355 176.870 0.004 0.000 1.033 96 L CA -0.690 54.155 54.840 0.008 0.000 0.807 96 L CB 2.030 44.090 42.059 0.003 0.000 1.209 96 L HN 0.658 nan 8.230 nan 0.000 0.423 97 S N 1.024 116.727 115.700 0.004 0.000 2.473 97 S HA 0.547 5.017 4.470 -0.000 0.000 0.307 97 S C -0.095 174.505 174.600 0.001 0.000 1.094 97 S CA -0.627 57.573 58.200 0.001 0.000 1.070 97 S CB 1.783 64.984 63.200 0.001 0.000 1.019 97 S HN 0.700 nan 8.310 nan 0.000 0.480 98 T N 1.089 115.643 114.554 -0.001 0.000 2.945 98 T HA 0.695 5.045 4.350 -0.000 0.000 0.286 98 T C -0.824 173.875 174.700 -0.001 0.000 1.025 98 T CA -0.702 61.397 62.100 -0.002 0.000 1.039 98 T CB 1.564 70.430 68.868 -0.003 0.000 1.068 98 T HN 0.540 nan 8.240 nan 0.000 0.497 99 Q N 1.653 121.453 119.800 -0.002 0.000 2.295 99 Q HA 0.469 4.809 4.340 -0.000 0.000 0.268 99 Q C -1.770 174.229 176.000 -0.002 0.000 1.010 99 Q CA -0.703 55.099 55.803 -0.001 0.000 0.856 99 Q CB 2.193 30.931 28.738 -0.001 0.000 1.349 99 Q HN 0.826 nan 8.270 nan 0.000 0.412 100 I N 3.270 123.839 120.570 -0.002 0.000 2.359 100 I HA 0.496 4.666 4.170 -0.000 0.000 0.294 100 I C -0.440 175.677 176.117 -0.000 0.000 0.987 100 I CA -0.716 60.583 61.300 -0.002 0.000 1.225 100 I CB 1.752 39.750 38.000 -0.003 0.000 1.366 100 I HN 0.344 nan 8.210 nan 0.000 0.466 101 V N 5.531 125.445 119.914 0.000 0.000 3.078 101 V HA 0.314 4.434 4.120 -0.000 0.000 0.311 101 V C -0.127 175.969 176.094 0.003 0.000 1.138 101 V CA -0.774 61.527 62.300 0.001 0.000 1.007 101 V CB 2.462 34.286 31.823 0.001 0.000 1.045 101 V HN 0.618 nan 8.190 nan 0.000 0.432 105 K N 1.803 122.206 120.400 0.005 0.000 3.341 105 K HA -0.143 4.177 4.320 -0.000 0.000 0.305 105 K C -0.364 176.240 176.600 0.007 0.000 1.270 105 K CA 1.445 57.735 56.287 0.005 0.000 0.897 105 K CB -1.141 31.362 32.500 0.005 0.000 1.264 105 K HN 0.559 nan 8.250 nan 0.000 0.468 106 I N 1.239 121.814 120.570 0.008 0.000 2.339 106 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 106 I C 0.894 177.017 176.117 0.010 0.000 0.994 106 I CA -0.191 61.116 61.300 0.011 0.000 1.191 106 I CB 1.420 39.428 38.000 0.014 0.000 1.343 106 I HN -0.079 nan 8.210 nan 0.000 0.458 107 T N 5.668 120.228 114.554 0.010 0.000 2.904 107 T HA 0.127 4.477 4.350 -0.000 0.000 0.290 107 T C 1.401 176.107 174.700 0.010 0.000 1.018 107 T CA -0.358 61.747 62.100 0.008 0.000 1.075 107 T CB 1.393 70.265 68.868 0.007 0.000 0.986 107 T HN 0.547 nan 8.240 nan 0.000 0.523 108 K N 1.130 121.535 120.400 0.009 0.000 2.113 108 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 108 K C 0.545 177.151 176.600 0.011 0.000 1.047 108 K CA 1.250 57.542 56.287 0.010 0.000 0.928 108 K CB 0.055 32.559 32.500 0.007 0.000 0.716 108 K HN 0.613 nan 8.250 nan 0.000 0.446 112 L N 1.611 122.851 121.223 0.029 0.000 2.093 112 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 112 L C 2.660 179.548 176.870 0.031 0.000 1.085 112 L CA 1.353 56.210 54.840 0.028 0.000 0.755 112 L CB -0.339 41.732 42.059 0.019 0.000 0.904 112 L HN 0.250 nan 8.230 nan 0.000 0.435 113 E N 0.538 120.752 120.200 0.024 0.000 2.012 113 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 113 E C 2.353 178.969 176.600 0.026 0.000 1.007 113 E CA 1.455 57.864 56.400 0.016 0.000 0.816 113 E CB -0.071 29.631 29.700 0.004 0.000 0.762 113 E HN 0.337 nan 8.360 nan 0.000 0.451 114 R N 0.342 120.873 120.500 0.052 0.000 2.134 114 R HA -0.191 4.149 4.340 -0.000 0.000 0.248 114 R C 2.598 179.027 176.300 0.215 0.000 1.143 114 R CA 1.463 57.634 56.100 0.120 0.000 0.957 114 R CB -0.507 29.905 30.300 0.186 0.000 0.867 114 R HN 0.175 nan 8.270 nan 0.000 0.441 115 L N -0.129 121.185 121.223 0.153 0.000 1.990 115 L HA -0.283 4.057 4.340 -0.000 0.000 0.213 115 L C 2.628 179.570 176.870 0.120 0.000 1.072 115 L CA 1.746 56.669 54.840 0.140 0.000 0.755 115 L CB -0.442 41.663 42.059 0.077 0.000 0.889 115 L HN 0.202 nan 8.230 nan 0.000 0.432 116 R N -0.531 120.009 120.500 0.066 0.000 2.070 116 R HA -0.206 4.134 4.340 -0.000 0.000 0.233 116 R C 2.344 178.659 176.300 0.024 0.000 1.137 116 R CA 1.613 57.736 56.100 0.039 0.000 0.945 116 R CB -0.465 29.845 30.300 0.016 0.000 0.845 116 R HN 0.407 nan 8.270 nan 0.000 0.430 117 Q N -0.435 119.352 119.800 -0.022 0.000 2.142 117 Q HA -0.221 4.119 4.340 -0.000 0.000 0.213 117 Q C 1.537 177.443 176.000 -0.156 0.000 1.004 117 Q CA 2.012 57.734 55.803 -0.136 0.000 0.883 117 Q CB -0.146 28.429 28.738 -0.273 0.000 0.939 117 Q HN 0.253 nan 8.270 nan 0.000 0.413 118 F N -1.470 118.481 119.950 0.001 0.000 2.797 118 F HA 0.194 4.721 4.527 -0.000 0.000 0.302 118 F C 1.541 177.342 175.800 0.001 0.000 1.130 118 F CA 0.830 58.830 58.000 0.001 0.000 1.387 118 F CB 0.421 39.421 39.000 0.001 0.000 1.107 118 F HN 0.216 nan 8.300 nan 0.000 0.577 119 G N 0.883 109.777 108.800 0.156 0.000 2.148 119 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 119 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 119 G C 0.525 175.473 174.900 0.080 0.000 0.981 119 G CA 0.109 45.265 45.100 0.094 0.000 0.670 119 G HN 0.365 nan 8.290 nan 0.000 0.528 120 I N 2.206 122.833 120.570 0.096 0.000 2.280 120 I HA 0.140 4.310 4.170 -0.000 0.000 0.287 120 I C 1.953 178.095 176.117 0.042 0.000 1.121 120 I CA 0.535 61.868 61.300 0.056 0.000 1.798 120 I CB 0.394 38.419 38.000 0.041 0.000 1.489 120 I HN 0.219 nan 8.210 nan 0.000 0.805 121 S N 3.381 119.103 115.700 0.036 0.000 2.402 121 S HA -0.214 4.256 4.470 -0.000 0.000 0.233 121 S C 2.033 176.644 174.600 0.019 0.000 1.030 121 S CA 1.826 60.042 58.200 0.027 0.000 1.003 121 S CB -0.012 63.202 63.200 0.023 0.000 0.813 121 S HN 0.691 nan 8.310 nan 0.000 0.477 122 E N 0.514 120.723 120.200 0.015 0.000 2.331 122 E HA -0.071 4.279 4.350 -0.000 0.000 0.199 122 E C 1.965 178.570 176.600 0.008 0.000 1.008 122 E CA 1.155 57.560 56.400 0.009 0.000 0.843 122 E CB -1.210 28.493 29.700 0.005 0.000 0.761 122 E HN 0.636 nan 8.360 nan 0.000 0.507 123 G N 1.147 109.954 108.800 0.012 0.000 2.623 123 G HA2 0.086 4.046 3.960 -0.000 0.000 0.214 123 G HA3 0.086 4.046 3.960 -0.000 0.000 0.214 123 G C 0.842 175.750 174.900 0.013 0.000 1.138 123 G CA -0.204 44.903 45.100 0.011 0.000 0.794 123 G HN 0.162 nan 8.290 nan 0.000 0.535 124 I N 0.739 121.318 120.570 0.016 0.000 2.315 124 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 124 I C 0.209 176.333 176.117 0.011 0.000 1.006 124 I CA -0.623 60.686 61.300 0.015 0.000 1.265 124 I CB 1.680 39.691 38.000 0.018 0.000 1.387 124 I HN -0.135 nan 8.210 nan 0.000 0.475 125 R N 6.210 126.715 120.500 0.009 0.000 2.207 125 R HA 0.501 4.841 4.340 -0.000 0.000 0.334 125 R C -0.883 175.421 176.300 0.006 0.000 1.013 125 R CA -0.815 55.290 56.100 0.007 0.000 0.858 125 R CB 0.847 31.150 30.300 0.005 0.000 1.094 125 R HN 0.521 nan 8.270 nan 0.000 0.457 126 I N 3.803 124.377 120.570 0.006 0.000 2.395 126 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 126 I C -0.193 175.927 176.117 0.004 0.000 1.023 126 I CA 0.045 61.349 61.300 0.006 0.000 1.350 126 I CB 1.184 39.188 38.000 0.007 0.000 1.409 126 I HN 0.329 nan 8.210 nan 0.000 0.507 127 K N 6.359 126.761 120.400 0.003 0.000 2.450 127 K HA 0.437 4.757 4.320 -0.000 0.000 0.257 127 K C -1.048 175.552 176.600 -0.000 0.000 0.953 127 K CA -0.378 55.910 56.287 0.001 0.000 0.844 127 K CB 0.979 33.479 32.500 -0.001 0.000 1.103 127 K HN 0.473 nan 8.250 nan 0.000 0.429 128 E N 2.618 122.818 120.200 0.000 0.000 2.191 128 E HA 0.263 4.613 4.350 -0.000 0.000 0.278 128 E C -1.150 175.447 176.600 -0.005 0.000 0.972 128 E CA -0.775 55.625 56.400 -0.001 0.000 0.804 128 E CB 1.586 31.288 29.700 0.003 0.000 1.110 128 E HN 0.575 nan 8.360 nan 0.000 0.394 129 D N 0.918 121.313 120.400 -0.009 0.000 2.596 129 D HA 0.229 4.869 4.640 -0.000 0.000 0.234 129 D C -1.360 174.925 176.300 -0.025 0.000 1.181 129 D CA -0.699 53.291 54.000 -0.016 0.000 0.856 129 D CB 1.927 42.715 40.800 -0.019 0.000 1.498 129 D HN 0.074 nan 8.370 nan 0.000 0.446 130 V N 3.133 123.026 119.914 -0.034 0.000 2.439 130 V HA 0.161 4.281 4.120 -0.000 0.000 0.271 130 V C 0.533 176.580 176.094 -0.078 0.000 1.040 130 V CA -0.429 61.838 62.300 -0.055 0.000 1.002 130 V CB 0.505 32.294 31.823 -0.058 0.000 1.000 130 V HN 0.460 nan 8.190 nan 0.000 0.477 131 N N 5.182 123.825 118.700 -0.095 0.000 2.895 131 N HA 0.064 4.804 4.740 -0.000 0.000 0.277 131 N C 1.433 176.835 175.510 -0.180 0.000 1.185 131 N CA -0.135 52.849 53.050 -0.110 0.000 1.106 131 N CB 0.325 38.760 38.487 -0.087 0.000 1.422 131 N HN 0.756 nan 8.380 nan 0.000 0.521 132 K N 0.760 121.062 120.400 -0.165 0.000 2.097 132 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 132 K C 0.808 177.279 176.600 -0.215 0.000 1.050 132 K CA 1.064 57.224 56.287 -0.211 0.000 0.938 132 K CB 0.041 32.450 32.500 -0.152 0.000 0.718 132 K HN 0.124 nan 8.250 nan 0.000 0.442 133 E N 1.668 121.778 120.200 -0.150 0.000 2.147 133 E HA -0.120 4.230 4.350 -0.000 0.000 0.199 133 E C 0.995 177.507 176.600 -0.147 0.000 1.005 133 E CA 1.462 57.787 56.400 -0.125 0.000 0.810 133 E CB -0.287 29.363 29.700 -0.083 0.000 0.736 133 E HN 0.531 nan 8.360 nan 0.000 0.460 137 G N 0.281 109.156 108.800 0.125 0.000 3.233 137 G HA2 0.180 4.140 3.960 -0.000 0.000 0.234 137 G HA3 0.180 4.140 3.960 -0.000 0.000 0.234 137 G C -0.468 174.603 174.900 0.285 0.000 1.137 137 G CA -0.376 44.827 45.100 0.171 0.000 0.763 137 G HN 0.088 nan 8.290 nan 0.000 0.549 138 W N 2.138 123.435 121.300 -0.003 0.000 2.264 138 W HA 0.316 4.976 4.660 0.000 0.000 0.331 138 W C -1.675 174.843 176.519 -0.002 0.000 1.364 138 W CA -2.358 54.986 57.345 -0.003 0.000 1.253 138 W CB 0.200 29.659 29.460 -0.003 0.000 1.215 138 W HN -0.005 nan 8.180 nan 0.000 0.561 139 P HA -0.019 nan 4.420 nan 0.000 0.272 139 P C 0.508 177.870 177.300 0.103 0.000 1.240 139 P CA 0.021 63.167 63.100 0.077 0.000 0.791 139 P CB 1.014 32.719 31.700 0.009 0.000 0.978 140 D N 0.392 120.837 120.400 0.075 0.000 2.182 140 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 140 D C 1.512 177.852 176.300 0.067 0.000 0.986 140 D CA 1.540 55.585 54.000 0.074 0.000 0.847 140 D CB -0.106 40.723 40.800 0.048 0.000 0.942 140 D HN 0.467 nan 8.370 nan 0.000 0.467 141 E N -0.342 119.882 120.200 0.039 0.000 2.158 141 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 141 E C 1.974 178.584 176.600 0.017 0.000 0.982 141 E CA 0.347 56.759 56.400 0.020 0.000 0.823 141 E CB 0.039 29.738 29.700 -0.002 0.000 0.766 141 E HN 0.086 nan 8.360 nan 0.000 0.468 142 R N 0.357 120.856 120.500 -0.002 0.000 2.083 142 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 142 R C 1.993 178.383 176.300 0.148 0.000 1.137 142 R CA 1.164 57.237 56.100 -0.045 0.000 0.951 142 R CB -0.332 29.787 30.300 -0.301 0.000 0.851 142 R HN 0.146 nan 8.270 nan 0.000 0.434 143 L N 0.340 121.719 121.223 0.260 0.000 2.012 143 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 143 L C 1.628 178.583 176.870 0.142 0.000 1.073 143 L CA 1.124 56.119 54.840 0.257 0.000 0.748 143 L CB -0.579 41.596 42.059 0.193 0.000 0.891 143 L HN 0.362 nan 8.230 nan 0.000 0.431 147 G N 0.762 109.596 108.800 0.058 0.000 2.176 147 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.253 147 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.253 147 G C -0.269 174.653 174.900 0.037 0.000 0.979 147 G CA 0.456 45.581 45.100 0.041 0.000 0.641 147 G HN 0.715 nan 8.290 nan 0.000 0.530 148 L N -0.038 121.215 121.223 0.050 0.000 2.400 148 L HA 0.874 5.214 4.340 -0.000 0.000 0.264 148 L C 0.477 177.371 176.870 0.039 0.000 1.061 148 L CA -0.842 54.019 54.840 0.035 0.000 0.799 148 L CB 1.476 43.554 42.059 0.032 0.000 1.240 148 L HN 0.270 nan 8.230 nan 0.000 0.461 149 K N 0.438 120.853 120.400 0.025 0.000 2.527 149 K HA 0.454 4.774 4.320 -0.000 0.000 0.260 149 K C -1.177 175.433 176.600 0.017 0.000 0.937 149 K CA -0.811 55.492 56.287 0.027 0.000 0.826 149 K CB 1.952 34.464 32.500 0.020 0.000 1.359 149 K HN 0.534 nan 8.250 nan 0.000 0.434 150 R N 3.600 124.114 120.500 0.023 0.000 2.215 150 R HA 0.280 4.620 4.340 -0.000 0.000 0.337 150 R C -0.802 175.504 176.300 0.011 0.000 1.010 150 R CA -0.516 55.592 56.100 0.014 0.000 0.871 150 R CB 0.652 30.965 30.300 0.022 0.000 1.134 150 R HN 0.520 nan 8.270 nan 0.000 0.477 151 R N 1.946 122.448 120.500 0.004 0.000 2.389 151 R HA 0.136 4.476 4.340 -0.000 0.000 0.295 151 R C -0.118 176.185 176.300 0.004 0.000 1.075 151 R CA 0.092 56.195 56.100 0.005 0.000 1.005 151 R CB 1.418 31.720 30.300 0.003 0.000 0.987 151 R HN 0.515 nan 8.270 nan 0.000 0.452 152 T N 0.768 115.327 114.554 0.009 0.000 2.893 152 T HA 0.470 4.820 4.350 -0.000 0.000 0.293 152 T C -0.839 173.870 174.700 0.014 0.000 1.027 152 T CA -0.598 61.507 62.100 0.009 0.000 0.988 152 T CB 1.652 70.525 68.868 0.009 0.000 1.043 152 T HN 0.510 nan 8.240 nan 0.000 0.461 153 T N 3.467 118.029 114.554 0.015 0.000 2.886 153 T HA 0.425 4.775 4.350 -0.000 0.000 0.292 153 T C -1.249 173.468 174.700 0.030 0.000 1.012 153 T CA -0.742 61.373 62.100 0.024 0.000 0.982 153 T CB 1.585 70.470 68.868 0.028 0.000 1.018 153 T HN 0.625 nan 8.240 nan 0.000 0.451 154 D N 2.093 122.518 120.400 0.041 0.000 2.339 154 D HA 0.572 5.212 4.640 -0.000 0.000 0.241 154 D C -0.641 175.709 176.300 0.083 0.000 1.183 154 D CA -0.070 53.965 54.000 0.057 0.000 0.859 154 D CB 0.600 41.434 40.800 0.057 0.000 1.067 154 D HN 0.764 nan 8.370 nan 0.000 0.484 155 A N 3.315 126.198 122.820 0.105 0.000 2.454 155 A HA 0.528 4.848 4.320 -0.000 0.000 0.302 155 A C -0.985 176.738 177.584 0.231 0.000 1.079 155 A CA -0.813 51.312 52.037 0.146 0.000 0.731 155 A CB 0.868 19.929 19.000 0.102 0.000 1.299 155 A HN 0.460 nan 8.150 nan 0.000 0.413 156 F N 2.625 122.632 119.950 0.094 0.000 2.495 156 F HA 0.506 5.033 4.527 -0.000 0.000 0.365 156 F C -0.227 175.661 175.800 0.146 0.000 1.090 156 F CA -0.029 58.023 58.000 0.085 0.000 1.235 156 F CB 0.163 39.171 39.000 0.013 0.000 1.119 156 F HN 0.573 nan 8.300 nan 0.000 0.562 157 Y N 4.738 124.482 120.300 -0.926 0.000 2.570 157 Y HA 0.800 5.350 4.550 -0.000 0.000 0.345 157 Y C -1.549 173.808 175.900 -0.905 0.000 1.014 157 Y CA -1.865 55.806 58.100 -0.715 0.000 1.063 157 Y CB 1.126 39.388 38.460 -0.330 0.000 1.272 157 Y HN 0.406 nan 8.280 nan 0.000 0.477 158 I N 3.303 123.612 120.570 -0.434 0.000 2.468 158 I HA 0.256 4.426 4.170 -0.000 0.000 0.285 158 I C -1.171 174.931 176.117 -0.024 0.000 1.039 158 I CA -0.865 60.254 61.300 -0.303 0.000 1.074 158 I CB 1.880 39.767 38.000 -0.188 0.000 1.228 158 I HN 0.642 nan 8.210 nan 0.000 0.436 159 E N 7.090 127.320 120.200 0.050 0.000 2.109 159 E HA 0.417 4.767 4.350 -0.000 0.000 0.278 159 E C -0.535 176.078 176.600 0.022 0.000 0.954 159 E CA -0.763 55.681 56.400 0.072 0.000 0.779 159 E CB 2.441 32.215 29.700 0.123 0.000 1.093 159 E HN 0.359 nan 8.360 nan 0.000 0.401 160 I N 2.685 123.262 120.570 0.011 0.000 2.474 160 I HA 0.021 4.191 4.170 -0.000 0.000 0.287 160 I C 0.827 176.950 176.117 0.009 0.000 1.048 160 I CA -0.549 60.754 61.300 0.006 0.000 1.383 160 I CB 0.393 38.395 38.000 0.003 0.000 1.412 160 I HN 0.409 nan 8.210 nan 0.000 0.531 161 N N 6.683 125.388 118.700 0.008 0.000 2.452 161 N HA -0.015 4.725 4.740 -0.000 0.000 0.266 161 N C 1.115 176.629 175.510 0.006 0.000 1.209 161 N CA -0.034 53.021 53.050 0.008 0.000 0.929 161 N CB 0.759 39.250 38.487 0.007 0.000 1.063 161 N HN 0.401 nan 8.380 nan 0.000 0.472 162 R N 3.206 123.709 120.500 0.005 0.000 2.235 162 R HA -0.014 4.326 4.340 -0.000 0.000 0.213 162 R C -0.204 176.097 176.300 0.003 0.000 1.059 162 R CA 0.353 56.455 56.100 0.003 0.000 0.997 162 R CB -0.520 29.782 30.300 0.002 0.000 0.884 162 R HN 0.750 nan 8.270 nan 0.000 0.462 163 E N 0.830 121.032 120.200 0.003 0.000 2.868 163 E HA -0.120 4.230 4.350 -0.000 0.000 0.278 163 E C -0.793 175.808 176.600 0.002 0.000 1.009 163 E CA 0.599 57.000 56.400 0.003 0.000 0.856 163 E CB -0.549 29.153 29.700 0.003 0.000 1.428 163 E HN 0.313 nan 8.360 nan 0.000 0.423 164 E N 0.119 120.320 120.200 0.002 0.000 2.373 164 E HA 0.223 4.573 4.350 -0.000 0.000 0.263 164 E C 0.804 177.404 176.600 0.001 0.000 1.073 164 E CA -0.334 56.066 56.400 0.001 0.000 0.894 164 E CB 0.990 30.690 29.700 0.000 0.000 1.008 164 E HN 0.017 nan 8.360 nan 0.000 0.420 165 V N 0.000 119.914 119.914 0.001 0.000 2.409 165 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 165 V CA 0.000 62.300 62.300 0.001 0.000 1.235 165 V CB 0.000 31.823 31.823 0.000 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556