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 2x3y_1_H DATA FIRST_RESID 4 DATA SEQUENCE RELTYITNSI AEAQRVMAAM LADERLLATV RKVADACIAS IAQGGKVLLA DATA SEQUENCE GNGGSAADAQ HIAGEFVSRF AFDRPGLPAV ALTTDTSILT AIGNDYGYEK DATA SEQUENCE LFSRQVQALG NEGDVLIGYS TSGKSPNILA AFREAKAKGM TCVGFTGNRX DATA SEQUENCE GEMRELCDLL LEVPSADTPK IQEGHLVLGH IVCGLVEHSI FG 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.340 176.300 0.067 0.000 0.893 4 R CA 0.000 56.125 56.100 0.041 0.000 0.921 4 R CB 0.000 30.314 30.300 0.024 0.000 0.687 5 E N 1.266 121.499 120.200 0.054 0.000 2.077 5 E HA -0.176 4.174 4.350 0.000 0.000 0.193 5 E C 1.783 178.452 176.600 0.116 0.000 0.989 5 E CA 1.670 58.117 56.400 0.080 0.000 0.800 5 E CB 0.015 29.742 29.700 0.045 0.000 0.746 5 E HN 0.104 nan 8.360 nan 0.000 0.452 6 L N 0.955 122.222 121.223 0.074 0.000 2.046 6 L HA -0.164 4.176 4.340 0.000 0.000 0.208 6 L C 2.153 179.060 176.870 0.061 0.000 1.077 6 L CA 1.900 56.776 54.840 0.060 0.000 0.747 6 L CB -0.748 41.333 42.059 0.037 0.000 0.896 6 L HN 0.040 nan 8.230 nan 0.000 0.432 7 T N -1.336 113.258 114.554 0.068 0.000 2.684 7 T HA -0.273 4.077 4.350 0.000 0.000 0.267 7 T C 1.659 176.406 174.700 0.078 0.000 1.036 7 T CA 1.990 64.126 62.100 0.061 0.000 1.148 7 T CB -0.590 68.315 68.868 0.061 0.000 0.863 7 T HN 0.537 nan 8.240 nan 0.000 0.436 8 Y N 1.619 121.922 120.300 0.004 0.000 2.165 8 Y HA -0.123 4.427 4.550 0.000 0.000 0.286 8 Y C 2.001 177.904 175.900 0.005 0.000 1.155 8 Y CA 0.975 59.078 58.100 0.004 0.000 1.164 8 Y CB -0.506 37.957 38.460 0.004 0.000 0.978 8 Y HN 0.196 nan 8.280 nan 0.000 0.513 9 I N -0.181 120.399 120.570 0.017 0.000 2.142 9 I HA -0.355 3.815 4.170 0.000 0.000 0.240 9 I C 2.519 178.569 176.117 -0.111 0.000 1.078 9 I CA 2.083 63.343 61.300 -0.066 0.000 1.343 9 I CB -0.955 37.068 38.000 0.039 0.000 1.046 9 I HN 0.377 nan 8.210 nan 0.000 0.405 10 T N -1.086 113.435 114.554 -0.056 0.000 2.746 10 T HA -0.133 4.217 4.350 0.000 0.000 0.267 10 T C 1.747 176.401 174.700 -0.078 0.000 1.039 10 T CA 1.373 63.443 62.100 -0.050 0.000 1.142 10 T CB -0.578 68.278 68.868 -0.020 0.000 0.866 10 T HN 0.196 nan 8.240 nan 0.000 0.444 11 N N 1.667 120.311 118.700 -0.094 0.000 2.104 11 N HA -0.047 4.693 4.740 0.000 0.000 0.190 11 N C 2.226 177.648 175.510 -0.147 0.000 1.024 11 N CA 1.483 54.473 53.050 -0.101 0.000 0.853 11 N CB -0.683 37.755 38.487 -0.082 0.000 1.008 11 N HN 0.459 nan 8.380 nan 0.000 0.424 12 S N 0.817 116.365 115.700 -0.253 0.000 2.368 12 S HA 0.044 4.514 4.470 0.000 0.000 0.224 12 S C 2.090 176.606 174.600 -0.141 0.000 1.029 12 S CA 0.577 58.624 58.200 -0.255 0.000 0.988 12 S CB -0.100 62.849 63.200 -0.418 0.000 0.838 12 S HN 0.277 nan 8.310 nan 0.000 0.462 13 I N 1.648 122.150 120.570 -0.114 0.000 2.252 13 I HA -0.165 4.005 4.170 0.000 0.000 0.245 13 I C 2.687 178.774 176.117 -0.049 0.000 1.102 13 I CA 0.985 62.247 61.300 -0.065 0.000 1.385 13 I CB -0.487 37.485 38.000 -0.046 0.000 1.064 13 I HN 0.250 nan 8.210 nan 0.000 0.414 14 A N 0.580 123.369 122.820 -0.052 0.000 1.877 14 A HA -0.273 4.047 4.320 0.000 0.000 0.216 14 A C 2.225 179.788 177.584 -0.035 0.000 1.186 14 A CA 2.095 54.110 52.037 -0.036 0.000 0.620 14 A CB -0.578 18.402 19.000 -0.034 0.000 0.822 14 A HN 0.397 nan 8.150 nan 0.000 0.443 15 E N 0.348 120.520 120.200 -0.047 0.000 2.085 15 E HA -0.106 4.244 4.350 0.000 0.000 0.194 15 E C 1.983 178.564 176.600 -0.033 0.000 0.994 15 E CA 1.698 58.074 56.400 -0.040 0.000 0.801 15 E CB -0.492 29.177 29.700 -0.051 0.000 0.743 15 E HN 0.480 nan 8.360 nan 0.000 0.453 16 A N 0.451 123.249 122.820 -0.036 0.000 1.873 16 A HA -0.244 4.076 4.320 0.000 0.000 0.215 16 A C 2.254 179.830 177.584 -0.014 0.000 1.186 16 A CA 1.784 53.806 52.037 -0.025 0.000 0.616 16 A CB -0.786 18.198 19.000 -0.025 0.000 0.823 16 A HN 0.441 nan 8.150 nan 0.000 0.442 17 Q N -0.453 119.338 119.800 -0.014 0.000 2.077 17 Q HA -0.279 4.061 4.340 0.000 0.000 0.206 17 Q C 2.362 178.359 176.000 -0.006 0.000 0.989 17 Q CA 2.145 57.944 55.803 -0.007 0.000 0.853 17 Q CB -0.209 28.524 28.738 -0.008 0.000 0.907 17 Q HN 0.674 nan 8.270 nan 0.000 0.418 18 R N -0.419 120.074 120.500 -0.011 0.000 2.083 18 R HA -0.159 4.182 4.340 0.000 0.000 0.237 18 R C 2.178 178.474 176.300 -0.007 0.000 1.137 18 R CA 1.654 57.749 56.100 -0.009 0.000 0.951 18 R CB -0.302 29.990 30.300 -0.012 0.000 0.851 18 R HN 0.231 nan 8.270 nan 0.000 0.434 19 V N 1.395 121.303 119.914 -0.010 0.000 2.255 19 V HA -0.339 3.781 4.120 0.000 0.000 0.247 19 V C 2.552 178.645 176.094 -0.002 0.000 1.051 19 V CA 1.933 64.228 62.300 -0.009 0.000 1.018 19 V CB -0.394 31.421 31.823 -0.014 0.000 0.641 19 V HN 0.374 nan 8.190 nan 0.000 0.445 20 M N -0.072 119.530 119.600 0.003 0.000 2.082 20 M HA -0.184 4.296 4.480 0.000 0.000 0.258 20 M C 2.427 178.732 176.300 0.008 0.000 1.069 20 M CA 2.400 57.707 55.300 0.011 0.000 1.102 20 M CB -1.807 30.802 32.600 0.016 0.000 1.336 20 M HN 0.409 nan 8.290 nan 0.000 0.404 21 A N 0.395 123.218 122.820 0.004 0.000 1.883 21 A HA -0.038 4.282 4.320 0.000 0.000 0.217 21 A C 2.486 180.070 177.584 0.001 0.000 1.186 21 A CA 2.523 54.562 52.037 0.003 0.000 0.624 21 A CB -1.038 17.962 19.000 0.001 0.000 0.822 21 A HN 0.513 nan 8.150 nan 0.000 0.444 22 A N -0.907 121.912 122.820 -0.001 0.000 1.930 22 A HA -0.076 4.244 4.320 0.000 0.000 0.217 22 A C 2.255 179.837 177.584 -0.004 0.000 1.175 22 A CA 1.726 53.761 52.037 -0.004 0.000 0.627 22 A CB -0.494 18.502 19.000 -0.006 0.000 0.815 22 A HN 0.542 nan 8.150 nan 0.000 0.443 23 M N -1.360 118.239 119.600 -0.001 0.000 2.156 23 M HA -0.068 4.412 4.480 0.000 0.000 0.264 23 M C 2.142 178.442 176.300 -0.000 0.000 1.067 23 M CA 1.176 56.475 55.300 -0.001 0.000 1.131 23 M CB -0.362 32.241 32.600 0.006 0.000 1.368 23 M HN 0.456 nan 8.290 nan 0.000 0.416 24 L N 0.603 121.829 121.223 0.004 0.000 2.191 24 L HA -0.066 4.274 4.340 0.000 0.000 0.212 24 L C 2.110 178.980 176.870 0.001 0.000 1.103 24 L CA 1.706 56.549 54.840 0.005 0.000 0.769 24 L CB -0.483 41.581 42.059 0.008 0.000 0.908 24 L HN 0.184 nan 8.230 nan 0.000 0.438 25 A N -1.964 120.855 122.820 -0.002 0.000 2.308 25 A HA 0.088 4.408 4.320 0.000 0.000 0.217 25 A C 0.611 178.191 177.584 -0.007 0.000 1.216 25 A CA 0.076 52.111 52.037 -0.004 0.000 0.864 25 A CB -0.417 18.581 19.000 -0.003 0.000 0.902 25 A HN 0.383 nan 8.150 nan 0.000 0.499 26 D N 0.611 121.006 120.400 -0.009 0.000 2.479 26 D HA 0.199 4.839 4.640 0.000 0.000 0.218 26 D C 0.657 176.947 176.300 -0.016 0.000 1.131 26 D CA -0.128 53.864 54.000 -0.014 0.000 0.916 26 D CB 0.467 41.257 40.800 -0.017 0.000 1.022 26 D HN 0.416 nan 8.370 nan 0.000 0.515 27 E N 2.215 122.406 120.200 -0.015 0.000 2.153 27 E HA -0.159 4.191 4.350 0.000 0.000 0.194 27 E C 1.746 178.333 176.600 -0.021 0.000 0.988 27 E CA 0.416 56.807 56.400 -0.016 0.000 0.811 27 E CB 0.400 30.092 29.700 -0.013 0.000 0.746 27 E HN 0.385 nan 8.360 nan 0.000 0.466 28 R N 1.058 121.543 120.500 -0.025 0.000 2.075 28 R HA -0.115 4.225 4.340 0.000 0.000 0.232 28 R C 2.481 178.757 176.300 -0.041 0.000 1.126 28 R CA 0.799 56.880 56.100 -0.031 0.000 0.963 28 R CB -0.340 29.940 30.300 -0.032 0.000 0.858 28 R HN 0.233 nan 8.270 nan 0.000 0.435 29 L N 1.125 122.323 121.223 -0.041 0.000 1.989 29 L HA -0.218 4.122 4.340 0.000 0.000 0.211 29 L C 2.250 179.090 176.870 -0.050 0.000 1.071 29 L CA 1.489 56.297 54.840 -0.053 0.000 0.749 29 L CB -0.332 41.700 42.059 -0.045 0.000 0.890 29 L HN 0.255 nan 8.230 nan 0.000 0.431 30 L N -0.133 121.071 121.223 -0.033 0.000 2.042 30 L HA -0.228 4.112 4.340 0.000 0.000 0.210 30 L C 2.879 179.733 176.870 -0.027 0.000 1.076 30 L CA 1.297 56.123 54.840 -0.024 0.000 0.749 30 L CB -1.123 40.928 42.059 -0.013 0.000 0.893 30 L HN 0.392 nan 8.230 nan 0.000 0.432 31 A N -0.248 122.554 122.820 -0.029 0.000 1.972 31 A HA -0.175 4.145 4.320 0.000 0.000 0.219 31 A C 2.364 179.925 177.584 -0.038 0.000 1.169 31 A CA 2.258 54.278 52.037 -0.028 0.000 0.635 31 A CB -0.799 18.185 19.000 -0.027 0.000 0.810 31 A HN 0.419 nan 8.150 nan 0.000 0.446 32 T N -0.478 114.044 114.554 -0.054 0.000 2.812 32 T HA -0.080 4.270 4.350 0.000 0.000 0.264 32 T C 1.878 176.531 174.700 -0.079 0.000 1.042 32 T CA 1.325 63.380 62.100 -0.074 0.000 1.140 32 T CB -0.396 68.412 68.868 -0.100 0.000 0.870 32 T HN 0.152 nan 8.240 nan 0.000 0.445 33 V N 2.104 121.974 119.914 -0.074 0.000 2.282 33 V HA -0.251 3.869 4.120 0.000 0.000 0.249 33 V C 2.673 178.752 176.094 -0.025 0.000 1.057 33 V CA 2.063 64.328 62.300 -0.058 0.000 1.032 33 V CB -0.631 31.171 31.823 -0.035 0.000 0.645 33 V HN 0.324 nan 8.190 nan 0.000 0.447 34 R N 1.008 121.496 120.500 -0.019 0.000 2.096 34 R HA -0.213 4.127 4.340 0.000 0.000 0.240 34 R C 2.173 178.468 176.300 -0.008 0.000 1.139 34 R CA 2.060 58.155 56.100 -0.008 0.000 0.952 34 R CB -0.562 29.733 30.300 -0.009 0.000 0.854 34 R HN 0.501 nan 8.270 nan 0.000 0.436 35 K N -0.530 119.858 120.400 -0.021 0.000 2.097 35 K HA -0.042 4.278 4.320 0.000 0.000 0.205 35 K C 2.019 178.610 176.600 -0.014 0.000 1.050 35 K CA 1.381 57.656 56.287 -0.020 0.000 0.938 35 K CB -0.087 32.393 32.500 -0.033 0.000 0.718 35 K HN 0.016 nan 8.250 nan 0.000 0.442 36 V N 1.564 121.466 119.914 -0.020 0.000 2.295 36 V HA -0.286 3.835 4.120 0.000 0.000 0.246 36 V C 2.383 178.500 176.094 0.037 0.000 1.049 36 V CA 2.106 64.406 62.300 -0.000 0.000 1.024 36 V CB -0.719 31.098 31.823 -0.010 0.000 0.648 36 V HN 0.368 nan 8.190 nan 0.000 0.447 37 A N -0.044 122.801 122.820 0.041 0.000 1.883 37 A HA -0.294 4.026 4.320 0.000 0.000 0.217 37 A C 1.985 179.594 177.584 0.042 0.000 1.186 37 A CA 2.245 54.315 52.037 0.056 0.000 0.624 37 A CB -0.728 18.296 19.000 0.040 0.000 0.822 37 A HN 0.554 nan 8.150 nan 0.000 0.444 38 D N -0.100 120.314 120.400 0.023 0.000 2.144 38 D HA -0.032 4.608 4.640 0.000 0.000 0.199 38 D C 2.219 178.528 176.300 0.015 0.000 0.984 38 D CA 1.407 55.416 54.000 0.014 0.000 0.834 38 D CB -0.432 40.371 40.800 0.005 0.000 0.955 38 D HN 0.442 nan 8.370 nan 0.000 0.465 39 A N 0.387 123.217 122.820 0.017 0.000 1.877 39 A HA -0.200 4.120 4.320 0.000 0.000 0.216 39 A C 2.547 180.148 177.584 0.028 0.000 1.186 39 A CA 1.460 53.506 52.037 0.015 0.000 0.620 39 A CB -0.970 18.035 19.000 0.009 0.000 0.822 39 A HN 0.364 nan 8.150 nan 0.000 0.443 40 C N -0.626 118.706 119.300 0.052 0.000 2.429 40 C HA -0.063 4.397 4.460 0.000 0.000 0.277 40 C C 2.555 177.588 174.990 0.071 0.000 1.262 40 C CA 0.844 59.912 59.018 0.083 0.000 1.733 40 C CB -1.412 26.429 27.740 0.168 0.000 2.010 40 C HN 0.618 nan 8.230 nan 0.000 0.483 41 I N 1.605 122.203 120.570 0.047 0.000 2.163 41 I HA -0.249 3.921 4.170 0.000 0.000 0.243 41 I C 2.761 178.879 176.117 0.001 0.000 1.085 41 I CA 1.837 63.143 61.300 0.010 0.000 1.347 41 I CB -0.540 37.457 38.000 -0.005 0.000 1.044 41 I HN 0.304 nan 8.210 nan 0.000 0.408 42 A N -0.514 122.309 122.820 0.006 0.000 1.929 42 A HA -0.194 4.126 4.320 0.000 0.000 0.216 42 A C 2.463 180.049 177.584 0.004 0.000 1.176 42 A CA 1.907 53.944 52.037 0.000 0.000 0.628 42 A CB -0.684 18.316 19.000 0.001 0.000 0.816 42 A HN 0.402 nan 8.150 nan 0.000 0.444 43 S N -0.095 115.612 115.700 0.012 0.000 2.348 43 S HA -0.141 4.329 4.470 0.000 0.000 0.221 43 S C 1.933 176.542 174.600 0.015 0.000 1.033 43 S CA 1.542 59.750 58.200 0.013 0.000 1.010 43 S CB -0.516 62.694 63.200 0.017 0.000 0.891 43 S HN 0.478 nan 8.310 nan 0.000 0.442 44 I N 1.762 122.347 120.570 0.024 0.000 2.208 44 I HA -0.176 3.994 4.170 0.000 0.000 0.245 44 I C 2.758 178.878 176.117 0.004 0.000 1.097 44 I CA 1.165 62.480 61.300 0.025 0.000 1.363 44 I CB -0.512 37.512 38.000 0.040 0.000 1.051 44 I HN 0.410 nan 8.210 nan 0.000 0.413 45 A N -0.184 122.630 122.820 -0.009 0.000 2.070 45 A HA -0.220 4.100 4.320 0.000 0.000 0.220 45 A C 2.241 179.822 177.584 -0.006 0.000 1.159 45 A CA 1.436 53.462 52.037 -0.018 0.000 0.656 45 A CB -0.392 18.593 19.000 -0.024 0.000 0.800 45 A HN 0.535 nan 8.150 nan 0.000 0.453 46 Q N -0.933 118.867 119.800 -0.000 0.000 2.247 46 Q HA 0.265 4.605 4.340 0.000 0.000 0.204 46 Q C 0.803 176.806 176.000 0.006 0.000 0.872 46 Q CA 1.031 56.835 55.803 0.002 0.000 0.951 46 Q CB 0.073 28.812 28.738 0.002 0.000 1.099 46 Q HN 0.984 nan 8.270 nan 0.000 0.501 47 G N -0.007 108.799 108.800 0.010 0.000 2.163 47 G HA2 -0.200 3.760 3.960 0.000 0.000 0.213 47 G HA3 -0.200 3.760 3.960 0.000 0.000 0.213 47 G C 0.355 175.264 174.900 0.015 0.000 0.991 47 G CA -0.099 45.009 45.100 0.014 0.000 0.653 47 G HN 0.668 nan 8.290 nan 0.000 0.518 48 G N -0.216 108.593 108.800 0.015 0.000 2.525 48 G HA2 0.755 4.715 3.960 0.000 0.000 0.287 48 G HA3 0.755 4.715 3.960 0.000 0.000 0.287 48 G C 0.039 174.950 174.900 0.019 0.000 1.350 48 G CA 0.144 45.252 45.100 0.013 0.000 1.039 48 G HN 1.063 nan 8.290 nan 0.000 0.513 49 K N -2.615 117.790 120.400 0.009 0.000 2.469 49 K HA 0.692 5.012 4.320 0.000 0.000 0.268 49 K C -1.785 174.799 176.600 -0.028 0.000 1.027 49 K CA -0.923 55.365 56.287 0.003 0.000 0.893 49 K CB 2.050 34.549 32.500 -0.002 0.000 1.460 49 K HN 0.250 nan 8.250 nan 0.000 0.449 50 V N 2.152 122.022 119.914 -0.072 0.000 2.417 50 V HA 0.392 4.512 4.120 0.000 0.000 0.291 50 V C -0.536 175.464 176.094 -0.156 0.000 1.024 50 V CA -0.834 61.382 62.300 -0.140 0.000 0.861 50 V CB 1.072 32.724 31.823 -0.285 0.000 0.985 50 V HN 0.546 nan 8.190 nan 0.000 0.436 51 L N 5.697 126.844 121.223 -0.128 0.000 2.331 51 L HA 0.703 5.043 4.340 0.000 0.000 0.275 51 L C -0.977 175.797 176.870 -0.160 0.000 1.022 51 L CA -0.670 54.093 54.840 -0.127 0.000 0.812 51 L CB 1.720 43.723 42.059 -0.093 0.000 1.257 51 L HN 0.394 nan 8.230 nan 0.000 0.435 52 L N 2.222 123.343 121.223 -0.169 0.000 2.381 52 L HA 0.900 5.240 4.340 0.000 0.000 0.268 52 L C -0.374 176.341 176.870 -0.257 0.000 0.997 52 L CA -0.243 54.493 54.840 -0.173 0.000 0.818 52 L CB 2.053 44.039 42.059 -0.122 0.000 1.310 52 L HN 0.708 nan 8.230 nan 0.000 0.416 53 A N 1.088 123.712 122.820 -0.326 0.000 2.486 53 A HA 0.987 5.307 4.320 0.000 0.000 0.300 53 A C -0.545 176.761 177.584 -0.463 0.000 1.048 53 A CA -0.004 51.595 52.037 -0.729 0.000 0.696 53 A CB 1.840 20.114 19.000 -1.211 0.000 1.278 53 A HN 0.854 nan 8.150 nan 0.000 0.405 54 G N 0.905 109.415 108.800 -0.483 0.000 2.601 54 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 54 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 54 G C -1.795 173.134 174.900 0.050 0.000 1.456 54 G CA -0.803 44.213 45.100 -0.139 0.000 0.804 54 G HN 0.679 nan 8.290 nan 0.000 0.499 55 N N -0.155 118.622 118.700 0.129 0.000 2.430 55 N HA 0.580 5.320 4.740 0.000 0.000 0.298 55 N C 1.038 176.607 175.510 0.099 0.000 1.130 55 N CA 0.427 53.583 53.050 0.177 0.000 0.894 55 N CB 2.071 40.695 38.487 0.228 0.000 1.209 55 N HN 1.312 nan 8.380 nan 0.000 0.503 56 G N 1.452 110.309 108.800 0.095 0.000 2.660 56 G HA2 -0.417 3.544 3.960 0.000 0.000 0.321 56 G HA3 -0.417 3.544 3.960 0.000 0.000 0.321 56 G C 1.107 176.023 174.900 0.025 0.000 1.246 56 G CA 0.797 45.933 45.100 0.060 0.000 1.000 56 G HN 0.709 nan 8.290 nan 0.000 0.550 57 G N -0.555 108.256 108.800 0.019 0.000 2.513 57 G HA2 -0.071 3.889 3.960 0.000 0.000 0.219 57 G HA3 -0.071 3.889 3.960 0.000 0.000 0.219 57 G C 2.110 176.977 174.900 -0.055 0.000 1.160 57 G CA 2.351 47.448 45.100 -0.005 0.000 0.767 57 G HN 1.430 nan 8.290 nan 0.000 0.571 58 S N 0.997 116.661 115.700 -0.060 0.000 2.507 58 S HA 0.179 4.649 4.470 0.000 0.000 0.235 58 S C 2.543 176.984 174.600 -0.265 0.000 0.988 58 S CA 0.872 58.952 58.200 -0.201 0.000 0.944 58 S CB -0.072 63.084 63.200 -0.074 0.000 0.762 58 S HN 0.628 nan 8.310 nan 0.000 0.526 59 A N 1.859 124.613 122.820 -0.110 0.000 1.897 59 A HA 0.273 4.593 4.320 0.000 0.000 0.215 59 A C 2.388 179.911 177.584 -0.102 0.000 1.181 59 A CA 1.307 53.296 52.037 -0.081 0.000 0.620 59 A CB -1.074 17.938 19.000 0.020 0.000 0.821 59 A HN 0.508 nan 8.150 nan 0.000 0.443 60 A N 0.489 123.265 122.820 -0.074 0.000 1.908 60 A HA -0.212 4.108 4.320 0.000 0.000 0.218 60 A C 1.695 179.237 177.584 -0.070 0.000 1.181 60 A CA 2.091 54.102 52.037 -0.043 0.000 0.627 60 A CB -0.703 18.294 19.000 -0.005 0.000 0.818 60 A HN 0.461 nan 8.150 nan 0.000 0.445 61 D N 0.066 120.343 120.400 -0.204 0.000 2.144 61 D HA -0.000 4.640 4.640 0.000 0.000 0.199 61 D C 2.178 178.254 176.300 -0.373 0.000 0.984 61 D CA 1.429 55.234 54.000 -0.325 0.000 0.834 61 D CB -0.414 40.042 40.800 -0.573 0.000 0.955 61 D HN 0.439 nan 8.370 nan 0.000 0.465 62 A N 1.055 123.593 122.820 -0.469 0.000 1.908 62 A HA -0.278 4.042 4.320 0.000 0.000 0.218 62 A C 2.142 179.650 177.584 -0.127 0.000 1.181 62 A CA 2.203 54.053 52.037 -0.313 0.000 0.627 62 A CB -0.787 18.055 19.000 -0.264 0.000 0.818 62 A HN 0.452 nan 8.150 nan 0.000 0.445 63 Q N -1.780 117.975 119.800 -0.075 0.000 2.212 63 Q HA -0.126 4.214 4.340 0.000 0.000 0.199 63 Q C 1.872 177.895 176.000 0.039 0.000 0.950 63 Q CA 1.336 57.126 55.803 -0.020 0.000 0.863 63 Q CB -0.688 28.038 28.738 -0.019 0.000 0.944 63 Q HN 0.827 nan 8.270 nan 0.000 0.465 64 H N 0.820 119.863 119.070 -0.045 0.000 2.289 64 H HA -0.173 4.383 4.556 0.000 0.000 0.294 64 H C 1.749 177.113 175.328 0.060 0.000 1.095 64 H CA 2.329 58.384 56.048 0.011 0.000 1.256 64 H CB 0.174 29.927 29.762 -0.015 0.000 1.359 64 H HN 0.235 nan 8.280 nan 0.000 0.487 65 I N 0.642 121.351 120.570 0.231 0.000 2.202 65 I HA -0.179 3.991 4.170 0.000 0.000 0.242 65 I C 2.856 179.090 176.117 0.194 0.000 1.091 65 I CA 1.231 62.657 61.300 0.209 0.000 1.368 65 I CB -1.818 36.224 38.000 0.070 0.000 1.058 65 I HN 0.441 nan 8.210 nan 0.000 0.410 66 A N 1.250 124.099 122.820 0.048 0.000 1.927 66 A HA -0.204 4.116 4.320 0.000 0.000 0.220 66 A C 2.511 180.172 177.584 0.129 0.000 1.185 66 A CA 2.250 54.304 52.037 0.028 0.000 0.639 66 A CB -1.462 17.522 19.000 -0.026 0.000 0.820 66 A HN 0.450 nan 8.150 nan 0.000 0.451 67 G N -0.939 107.927 108.800 0.110 0.000 2.432 67 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 67 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 67 G C 1.399 176.385 174.900 0.142 0.000 1.135 67 G CA 0.998 46.154 45.100 0.093 0.000 0.767 67 G HN 0.680 nan 8.290 nan 0.000 0.550 68 E N -0.817 119.518 120.200 0.225 0.000 2.371 68 E HA 0.112 4.462 4.350 0.000 0.000 0.194 68 E C 1.833 178.554 176.600 0.202 0.000 1.012 68 E CA -0.085 56.463 56.400 0.246 0.000 0.860 68 E CB -0.058 29.861 29.700 0.366 0.000 0.811 68 E HN 0.538 nan 8.360 nan 0.000 0.502 69 F N -0.300 119.685 119.950 0.058 0.000 2.187 69 F HA -0.137 4.390 4.527 0.000 0.000 0.295 69 F C 2.102 177.930 175.800 0.046 0.000 1.091 69 F CA 0.624 58.651 58.000 0.044 0.000 1.308 69 F CB 0.230 39.248 39.000 0.029 0.000 1.030 69 F HN -0.117 nan 8.300 nan 0.000 0.487 70 V N -2.003 118.047 119.914 0.227 0.000 2.535 70 V HA -0.148 3.972 4.120 0.000 0.000 0.246 70 V C 1.963 178.098 176.094 0.068 0.000 1.045 70 V CA 1.561 63.940 62.300 0.132 0.000 1.058 70 V CB -0.032 31.850 31.823 0.099 0.000 0.689 70 V HN 0.234 nan 8.190 nan 0.000 0.461 71 S N -0.193 115.543 115.700 0.059 0.000 2.349 71 S HA 0.251 4.721 4.470 0.000 0.000 0.167 71 S C 0.728 175.323 174.600 -0.008 0.000 1.027 71 S CA 0.250 58.462 58.200 0.019 0.000 1.284 71 S CB 0.197 63.408 63.200 0.018 0.000 0.774 71 S HN 0.698 nan 8.310 nan 0.000 0.448 72 R N -1.537 118.965 120.500 0.003 0.000 2.692 72 R HA 0.424 4.764 4.340 0.000 0.000 0.269 72 R C -0.373 175.958 176.300 0.051 0.000 1.030 72 R CA -0.666 55.415 56.100 -0.032 0.000 0.882 72 R CB 0.342 30.590 30.300 -0.088 0.000 1.250 72 R HN 0.449 nan 8.270 nan 0.000 0.465 73 F N 0.798 120.652 119.950 -0.160 0.000 2.485 73 F HA 0.473 5.000 4.527 0.000 0.000 0.274 73 F C 1.458 177.199 175.800 -0.098 0.000 0.963 73 F CA 0.798 58.732 58.000 -0.111 0.000 1.169 73 F CB 0.583 39.516 39.000 -0.112 0.000 1.145 73 F HN 0.674 nan 8.300 nan 0.000 0.682 74 A N -0.734 122.001 122.820 -0.142 0.000 2.192 74 A HA 0.342 4.662 4.320 0.000 0.000 0.208 74 A C -0.435 177.211 177.584 0.104 0.000 1.220 74 A CA 0.283 52.256 52.037 -0.106 0.000 0.900 74 A CB -0.325 18.759 19.000 0.140 0.000 0.937 74 A HN 0.472 nan 8.150 nan 0.000 0.487 75 F N -2.743 117.213 119.950 0.010 0.000 2.713 75 F HA 0.659 5.186 4.527 0.000 0.000 0.311 75 F C -1.748 174.036 175.800 -0.026 0.000 1.141 75 F CA -1.782 56.214 58.000 -0.007 0.000 0.939 75 F CB 0.116 39.124 39.000 0.013 0.000 1.325 75 F HN -0.227 nan 8.300 nan 0.000 0.453 76 D N 1.617 122.119 120.400 0.170 0.000 2.425 76 D HA 0.518 5.158 4.640 0.000 0.000 0.247 76 D C -0.265 176.041 176.300 0.011 0.000 1.147 76 D CA 0.601 54.618 54.000 0.029 0.000 0.879 76 D CB 0.676 41.494 40.800 0.030 0.000 1.179 76 D HN 0.746 nan 8.370 nan 0.000 0.456 77 R N 1.025 121.403 120.500 -0.204 0.000 2.764 77 R HA 0.597 4.937 4.340 0.000 0.000 0.276 77 R C -3.003 172.996 176.300 -0.503 0.000 1.021 77 R CA -1.340 54.495 56.100 -0.442 0.000 0.870 77 R CB -1.177 28.675 30.300 -0.745 0.000 1.293 77 R HN 0.082 nan 8.270 nan 0.000 0.469 78 P HA 0.279 nan 4.420 nan 0.000 0.272 78 P C -0.148 177.033 177.300 -0.198 0.000 1.230 78 P CA -0.142 62.751 63.100 -0.346 0.000 0.788 78 P CB 0.380 31.951 31.700 -0.215 0.000 0.949 79 G N 0.881 109.661 108.800 -0.034 0.000 2.441 79 G HA2 0.368 4.328 3.960 0.000 0.000 0.243 79 G HA3 0.368 4.328 3.960 0.000 0.000 0.243 79 G C -0.571 174.419 174.900 0.151 0.000 1.281 79 G CA -0.428 44.701 45.100 0.048 0.000 0.854 79 G HN 0.360 nan 8.290 nan 0.000 0.560 80 L N 2.464 123.801 121.223 0.189 0.000 2.352 80 L HA 0.377 4.717 4.340 0.000 0.000 0.269 80 L C -1.955 175.055 176.870 0.233 0.000 1.034 80 L CA -2.071 52.913 54.840 0.241 0.000 0.806 80 L CB 2.465 44.670 42.059 0.245 0.000 1.244 80 L HN 0.319 nan 8.230 nan 0.000 0.447 81 P HA 0.281 nan 4.420 nan 0.000 0.266 81 P C -1.275 176.075 177.300 0.083 0.000 1.586 81 P CA -0.093 63.079 63.100 0.120 0.000 1.088 81 P CB 0.742 32.493 31.700 0.084 0.000 1.584 82 A N 2.725 125.576 122.820 0.051 0.000 2.414 82 A HA 0.716 5.036 4.320 0.000 0.000 0.306 82 A C -1.078 176.466 177.584 -0.067 0.000 1.054 82 A CA -0.692 51.287 52.037 -0.097 0.000 0.724 82 A CB 1.606 20.433 19.000 -0.289 0.000 1.267 82 A HN 0.208 nan 8.150 nan 0.000 0.418 83 V N 1.386 121.243 119.914 -0.095 0.000 2.525 83 V HA 0.665 4.785 4.120 0.000 0.000 0.299 83 V C 0.390 176.436 176.094 -0.081 0.000 1.034 83 V CA -0.453 61.810 62.300 -0.062 0.000 0.863 83 V CB 1.483 33.281 31.823 -0.040 0.000 0.999 83 V HN 1.327 nan 8.190 nan 0.000 0.423 84 A N 4.920 127.702 122.820 -0.063 0.000 2.328 84 A HA 0.693 5.013 4.320 0.000 0.000 0.284 84 A C 0.431 177.994 177.584 -0.036 0.000 1.160 84 A CA -0.337 51.658 52.037 -0.070 0.000 0.818 84 A CB 0.308 19.272 19.000 -0.059 0.000 1.087 84 A HN 0.926 nan 8.150 nan 0.000 0.504 85 L N 2.557 123.756 121.223 -0.041 0.000 2.688 85 L HA 0.087 4.427 4.340 0.000 0.000 0.234 85 L C 1.425 178.409 176.870 0.191 0.000 1.192 85 L CA 0.759 55.636 54.840 0.062 0.000 0.984 85 L CB -0.446 41.669 42.059 0.092 0.000 1.232 85 L HN 0.924 nan 8.230 nan 0.000 0.465 86 T N -6.253 108.362 114.554 0.102 0.000 3.132 86 T HA 0.055 4.405 4.350 0.000 0.000 0.274 86 T C 1.312 176.050 174.700 0.063 0.000 1.011 86 T CA 0.376 62.562 62.100 0.143 0.000 0.899 86 T CB 0.128 69.039 68.868 0.072 0.000 1.089 86 T HN 0.279 nan 8.240 nan 0.000 0.543 87 T N -2.316 112.260 114.554 0.037 0.000 3.038 87 T HA 0.162 4.512 4.350 0.000 0.000 0.244 87 T C 0.597 175.302 174.700 0.009 0.000 1.016 87 T CA 0.123 62.233 62.100 0.016 0.000 1.098 87 T CB -0.221 68.651 68.868 0.006 0.000 0.954 87 T HN 0.237 nan 8.240 nan 0.000 0.469 88 D N 3.198 123.603 120.400 0.008 0.000 2.374 88 D HA 0.149 4.789 4.640 0.000 0.000 0.240 88 D C 1.424 177.717 176.300 -0.011 0.000 1.229 88 D CA 0.215 54.214 54.000 -0.002 0.000 0.895 88 D CB 1.463 42.261 40.800 -0.003 0.000 1.046 88 D HN 0.448 nan 8.370 nan 0.000 0.498 89 T N 0.040 114.588 114.554 -0.010 0.000 3.055 89 T HA -0.067 4.283 4.350 0.000 0.000 0.265 89 T C 1.798 176.486 174.700 -0.020 0.000 1.111 89 T CA 0.517 62.607 62.100 -0.016 0.000 1.118 89 T CB 0.110 68.973 68.868 -0.008 0.000 0.909 89 T HN 0.138 nan 8.240 nan 0.000 0.501 90 S N 1.270 116.961 115.700 -0.014 0.000 2.371 90 S HA 0.147 4.617 4.470 0.000 0.000 0.224 90 S C 1.913 176.502 174.600 -0.019 0.000 1.029 90 S CA 0.874 59.066 58.200 -0.013 0.000 0.978 90 S CB -0.376 62.819 63.200 -0.007 0.000 0.833 90 S HN 0.497 nan 8.310 nan 0.000 0.466 91 I N 1.569 122.125 120.570 -0.023 0.000 2.179 91 I HA -0.193 3.977 4.170 0.000 0.000 0.242 91 I C 2.066 178.144 176.117 -0.064 0.000 1.088 91 I CA 1.148 62.429 61.300 -0.032 0.000 1.357 91 I CB -0.532 37.451 38.000 -0.029 0.000 1.051 91 I HN 0.245 nan 8.210 nan 0.000 0.409 92 L N 0.415 121.587 121.223 -0.085 0.000 1.989 92 L HA -0.218 4.123 4.340 0.000 0.000 0.211 92 L C 2.837 179.631 176.870 -0.127 0.000 1.071 92 L CA 2.200 56.949 54.840 -0.151 0.000 0.749 92 L CB -1.377 40.594 42.059 -0.146 0.000 0.890 92 L HN 0.416 nan 8.230 nan 0.000 0.431 93 T N -2.678 111.834 114.554 -0.070 0.000 2.951 93 T HA 0.012 4.362 4.350 0.000 0.000 0.268 93 T C 1.892 176.574 174.700 -0.030 0.000 1.073 93 T CA 0.759 62.833 62.100 -0.043 0.000 1.134 93 T CB -0.187 68.669 68.868 -0.020 0.000 0.884 93 T HN 0.308 nan 8.240 nan 0.000 0.479 94 A N 1.848 124.653 122.820 -0.025 0.000 1.872 94 A HA 0.197 4.517 4.320 0.000 0.000 0.214 94 A C 2.351 179.946 177.584 0.020 0.000 1.187 94 A CA 1.128 53.163 52.037 -0.003 0.000 0.614 94 A CB -0.778 18.228 19.000 0.009 0.000 0.826 94 A HN 0.553 nan 8.150 nan 0.000 0.442 95 I N -0.027 120.552 120.570 0.015 0.000 2.361 95 I HA -0.212 3.958 4.170 0.000 0.000 0.251 95 I C 2.655 178.784 176.117 0.021 0.000 1.133 95 I CA 0.910 62.245 61.300 0.058 0.000 1.413 95 I CB -0.729 37.241 38.000 -0.050 0.000 1.073 95 I HN 0.410 nan 8.210 nan 0.000 0.424 96 G N 1.275 110.048 108.800 -0.045 0.000 2.545 96 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 96 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 96 G C 1.385 176.293 174.900 0.013 0.000 1.218 96 G CA 1.346 46.438 45.100 -0.014 0.000 0.787 96 G HN 0.312 nan 8.290 nan 0.000 0.571 97 N N 1.013 119.709 118.700 -0.007 0.000 2.106 97 N HA -0.022 4.718 4.740 0.000 0.000 0.188 97 N C 1.820 177.282 175.510 -0.080 0.000 1.029 97 N CA 1.365 54.397 53.050 -0.030 0.000 0.848 97 N CB -0.257 38.210 38.487 -0.033 0.000 1.007 97 N HN 0.227 nan 8.380 nan 0.000 0.423 98 D N -1.144 119.190 120.400 -0.109 0.000 2.149 98 D HA -0.063 4.577 4.640 0.000 0.000 0.201 98 D C 0.774 176.726 176.300 -0.580 0.000 0.972 98 D CA 1.214 55.010 54.000 -0.341 0.000 0.835 98 D CB -0.029 40.575 40.800 -0.327 0.000 0.966 98 D HN 0.427 nan 8.370 nan 0.000 0.476 99 Y N -0.975 119.310 120.300 -0.025 0.000 2.540 99 Y HA 0.421 4.971 4.550 0.000 0.000 0.257 99 Y C 0.903 176.795 175.900 -0.014 0.000 1.090 99 Y CA 0.005 58.092 58.100 -0.022 0.000 1.242 99 Y CB 1.375 39.817 38.460 -0.031 0.000 1.325 99 Y HN -0.035 nan 8.280 nan 0.000 0.544 100 G N -0.111 108.748 108.800 0.099 0.000 2.712 100 G HA2 -0.291 3.669 3.960 0.000 0.000 0.686 100 G HA3 -0.291 3.669 3.960 0.000 0.000 0.686 100 G C -0.101 174.853 174.900 0.091 0.000 1.181 100 G CA -0.371 44.783 45.100 0.089 0.000 0.762 100 G HN 0.206 nan 8.290 nan 0.000 0.641 101 Y N 0.347 120.633 120.300 -0.023 0.000 2.193 101 Y HA -0.196 4.354 4.550 0.000 0.000 0.285 101 Y C 2.637 178.491 175.900 -0.077 0.000 1.166 101 Y CA 2.802 60.866 58.100 -0.059 0.000 1.181 101 Y CB 0.176 38.607 38.460 -0.048 0.000 0.976 101 Y HN 0.806 nan 8.280 nan 0.000 0.520 102 E N -0.143 120.164 120.200 0.177 0.000 2.401 102 E HA -0.183 4.167 4.350 0.000 0.000 0.199 102 E C 1.355 177.958 176.600 0.005 0.000 1.023 102 E CA 0.782 57.248 56.400 0.110 0.000 0.859 102 E CB 0.099 29.859 29.700 0.100 0.000 0.780 102 E HN 0.314 nan 8.360 nan 0.000 0.523 103 K N 0.002 120.375 120.400 -0.043 0.000 2.367 103 K HA 0.000 4.321 4.320 0.000 0.000 0.194 103 K C 1.706 178.193 176.600 -0.189 0.000 1.027 103 K CA -0.138 56.102 56.287 -0.078 0.000 1.075 103 K CB 0.038 32.519 32.500 -0.032 0.000 0.845 103 K HN 0.132 nan 8.250 nan 0.000 0.529 104 L N 0.680 121.690 121.223 -0.356 0.000 2.058 104 L HA -0.249 4.092 4.340 0.000 0.000 0.226 104 L C 1.669 178.184 176.870 -0.592 0.000 1.089 104 L CA 2.117 56.569 54.840 -0.646 0.000 0.799 104 L CB -0.590 40.781 42.059 -1.146 0.000 0.900 104 L HN 0.133 nan 8.230 nan 0.000 0.442 105 F N -2.357 117.514 119.950 -0.132 0.000 2.559 105 F HA 0.022 4.549 4.527 0.000 0.000 0.286 105 F C 2.480 178.210 175.800 -0.117 0.000 1.108 105 F CA 0.437 58.362 58.000 -0.126 0.000 1.436 105 F CB -0.598 38.317 39.000 -0.142 0.000 1.130 105 F HN 0.098 nan 8.300 nan 0.000 0.584 106 S N 0.612 116.338 115.700 0.044 0.000 2.400 106 S HA -0.180 4.290 4.470 0.000 0.000 0.232 106 S C 2.181 176.751 174.600 -0.049 0.000 1.025 106 S CA 0.656 58.853 58.200 -0.005 0.000 0.993 106 S CB -0.392 62.800 63.200 -0.013 0.000 0.808 106 S HN 0.190 nan 8.310 nan 0.000 0.478 107 R N 1.445 121.891 120.500 -0.090 0.000 2.070 107 R HA -0.008 4.332 4.340 0.000 0.000 0.233 107 R C 2.662 178.907 176.300 -0.091 0.000 1.137 107 R CA 1.957 57.972 56.100 -0.141 0.000 0.945 107 R CB -0.915 29.266 30.300 -0.198 0.000 0.845 107 R HN 0.675 nan 8.270 nan 0.000 0.430 108 Q N -0.184 119.585 119.800 -0.052 0.000 2.096 108 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 108 Q C 2.177 178.167 176.000 -0.017 0.000 0.982 108 Q CA 1.603 57.393 55.803 -0.021 0.000 0.850 108 Q CB -0.144 28.609 28.738 0.025 0.000 0.901 108 Q HN 0.124 nan 8.270 nan 0.000 0.422 109 V N 1.835 121.743 119.914 -0.010 0.000 2.295 109 V HA -0.335 3.785 4.120 0.000 0.000 0.246 109 V C 2.469 178.549 176.094 -0.025 0.000 1.049 109 V CA 2.353 64.643 62.300 -0.017 0.000 1.024 109 V CB -0.860 30.952 31.823 -0.017 0.000 0.648 109 V HN 0.523 nan 8.190 nan 0.000 0.447 110 Q N 1.052 120.830 119.800 -0.035 0.000 2.181 110 Q HA -0.155 4.185 4.340 0.000 0.000 0.205 110 Q C 2.007 177.985 176.000 -0.037 0.000 0.980 110 Q CA 2.257 58.037 55.803 -0.038 0.000 0.862 110 Q CB -0.562 28.142 28.738 -0.056 0.000 0.905 110 Q HN 0.526 nan 8.270 nan 0.000 0.429 111 A N 0.961 123.756 122.820 -0.042 0.000 1.855 111 A HA 0.081 4.401 4.320 0.000 0.000 0.213 111 A C 2.078 179.648 177.584 -0.023 0.000 1.195 111 A CA 0.994 53.010 52.037 -0.035 0.000 0.610 111 A CB -0.392 18.583 19.000 -0.041 0.000 0.837 111 A HN 0.352 nan 8.150 nan 0.000 0.444 112 L N -0.472 120.738 121.223 -0.021 0.000 2.307 112 L HA 0.174 4.514 4.340 0.000 0.000 0.211 112 L C 1.620 178.481 176.870 -0.015 0.000 1.099 112 L CA 0.104 54.934 54.840 -0.016 0.000 0.816 112 L CB -0.426 41.624 42.059 -0.015 0.000 0.952 112 L HN 0.403 nan 8.230 nan 0.000 0.455 113 G N 0.206 108.996 108.800 -0.016 0.000 2.467 113 G HA2 0.279 4.239 3.960 0.000 0.000 0.257 113 G HA3 0.279 4.239 3.960 0.000 0.000 0.257 113 G C -0.545 174.350 174.900 -0.009 0.000 1.227 113 G CA -0.288 44.804 45.100 -0.013 0.000 0.835 113 G HN 0.080 nan 8.290 nan 0.000 0.556 114 N N -0.051 118.645 118.700 -0.006 0.000 2.229 114 N HA 0.174 4.914 4.740 0.000 0.000 0.298 114 N C -0.497 175.012 175.510 -0.001 0.000 1.114 114 N CA -0.715 52.333 53.050 -0.003 0.000 0.776 114 N CB 2.403 40.889 38.487 -0.002 0.000 1.501 114 N HN 0.756 nan 8.380 nan 0.000 0.474 115 E N 0.013 120.213 120.200 0.000 0.000 2.568 115 E HA 0.089 4.439 4.350 0.000 0.000 0.262 115 E C 0.858 177.459 176.600 0.002 0.000 0.961 115 E CA 1.285 57.686 56.400 0.001 0.000 0.945 115 E CB 0.051 29.752 29.700 0.001 0.000 0.924 115 E HN 0.789 nan 8.360 nan 0.000 0.467 116 G N 3.818 112.619 108.800 0.002 0.000 2.241 116 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 116 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 116 G C 0.011 174.913 174.900 0.003 0.000 0.998 116 G CA 0.199 45.300 45.100 0.003 0.000 0.621 116 G HN 0.665 nan 8.290 nan 0.000 0.519 117 D N -0.070 120.331 120.400 0.001 0.000 2.369 117 D HA 0.498 5.138 4.640 0.000 0.000 0.241 117 D C 0.604 176.903 176.300 -0.003 0.000 1.271 117 D CA 0.222 54.221 54.000 -0.003 0.000 0.942 117 D CB 1.326 42.121 40.800 -0.009 0.000 1.129 117 D HN 0.261 nan 8.370 nan 0.000 0.476 118 V N 1.033 120.940 119.914 -0.011 0.000 2.604 118 V HA 0.339 4.459 4.120 0.000 0.000 0.305 118 V C -0.481 175.599 176.094 -0.023 0.000 1.043 118 V CA -0.893 61.401 62.300 -0.009 0.000 0.888 118 V CB 1.885 33.701 31.823 -0.012 0.000 0.995 118 V HN 0.276 nan 8.190 nan 0.000 0.429 119 L N 6.082 127.308 121.223 0.006 0.000 2.325 119 L HA 0.647 4.987 4.340 0.000 0.000 0.281 119 L C -0.677 176.208 176.870 0.025 0.000 1.004 119 L CA 0.152 54.986 54.840 -0.011 0.000 0.823 119 L CB 1.148 43.211 42.059 0.006 0.000 1.236 119 L HN 0.543 nan 8.230 nan 0.000 0.415 120 I N 5.097 125.625 120.570 -0.070 0.000 2.312 120 I HA 0.525 4.695 4.170 0.000 0.000 0.290 120 I C 0.509 176.508 176.117 -0.196 0.000 1.008 120 I CA -0.426 60.812 61.300 -0.102 0.000 1.226 120 I CB 1.446 39.313 38.000 -0.222 0.000 1.371 120 I HN 0.787 nan 8.210 nan 0.000 0.468 121 G N 5.858 114.599 108.800 -0.099 0.000 2.470 121 G HA2 0.593 4.553 3.960 0.000 0.000 0.320 121 G HA3 0.593 4.553 3.960 0.000 0.000 0.320 121 G C -1.440 173.391 174.900 -0.115 0.000 1.245 121 G CA -0.310 44.666 45.100 -0.208 0.000 0.935 121 G HN 0.405 nan 8.290 nan 0.000 0.476 122 Y N 0.918 121.149 120.300 -0.116 0.000 2.342 122 Y HA 0.647 5.197 4.550 0.000 0.000 0.334 122 Y C 0.668 176.594 175.900 0.044 0.000 1.067 122 Y CA -0.498 57.575 58.100 -0.044 0.000 1.128 122 Y CB 2.615 40.996 38.460 -0.131 0.000 1.200 122 Y HN 0.516 nan 8.280 nan 0.000 0.464 123 S N 0.742 116.611 115.700 0.282 0.000 2.653 123 S HA 0.133 4.603 4.470 0.000 0.000 0.268 123 S C 0.474 175.234 174.600 0.266 0.000 1.153 123 S CA -0.215 58.129 58.200 0.241 0.000 1.036 123 S CB 0.499 63.817 63.200 0.196 0.000 1.103 123 S HN 0.841 nan 8.310 nan 0.000 0.466 124 T N 1.318 116.020 114.554 0.246 0.000 2.951 124 T HA -0.065 4.285 4.350 0.000 0.000 0.268 124 T C 1.911 176.687 174.700 0.127 0.000 1.073 124 T CA 1.603 63.819 62.100 0.193 0.000 1.134 124 T CB -0.445 68.496 68.868 0.120 0.000 0.884 124 T HN 0.777 nan 8.240 nan 0.000 0.479 125 S N 0.593 116.363 115.700 0.117 0.000 2.470 125 S HA 0.378 4.848 4.470 0.000 0.000 0.225 125 S C 2.142 176.795 174.600 0.089 0.000 1.006 125 S CA 0.727 58.979 58.200 0.087 0.000 0.934 125 S CB -0.780 62.467 63.200 0.078 0.000 0.778 125 S HN 1.284 nan 8.310 nan 0.000 0.517 126 G N 1.364 110.232 108.800 0.113 0.000 2.179 126 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 126 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 126 G C 0.744 175.706 174.900 0.103 0.000 0.977 126 G CA 0.616 45.780 45.100 0.106 0.000 0.641 126 G HN 0.579 nan 8.290 nan 0.000 0.533 127 K N -0.014 120.446 120.400 0.100 0.000 2.402 127 K HA 0.263 4.583 4.320 0.000 0.000 0.203 127 K C 0.885 177.546 176.600 0.101 0.000 1.077 127 K CA 0.277 56.617 56.287 0.089 0.000 1.051 127 K CB 0.717 33.257 32.500 0.066 0.000 0.907 127 K HN 0.210 nan 8.250 nan 0.000 0.554 128 S N 3.683 119.455 115.700 0.119 0.000 2.811 128 S HA -0.018 4.453 4.470 0.000 0.000 0.325 128 S C -1.859 172.822 174.600 0.136 0.000 1.224 128 S CA -0.597 57.682 58.200 0.132 0.000 1.125 128 S CB 0.343 63.637 63.200 0.157 0.000 0.867 128 S HN 0.078 nan 8.310 nan 0.000 0.512 129 P HA -0.146 nan 4.420 nan 0.000 0.215 129 P C 1.342 178.720 177.300 0.129 0.000 1.153 129 P CA 1.027 64.195 63.100 0.114 0.000 0.853 129 P CB 0.014 31.772 31.700 0.096 0.000 0.788 130 N N -0.577 118.226 118.700 0.171 0.000 2.331 130 N HA -0.117 4.624 4.740 0.000 0.000 0.180 130 N C 1.460 177.094 175.510 0.206 0.000 1.019 130 N CA 1.284 54.438 53.050 0.172 0.000 0.881 130 N CB -1.309 37.262 38.487 0.140 0.000 0.972 130 N HN 0.080 nan 8.380 nan 0.000 0.435 131 I N 1.011 121.678 120.570 0.162 0.000 2.233 131 I HA -0.088 4.082 4.170 0.000 0.000 0.243 131 I C 2.279 178.329 176.117 -0.111 0.000 1.093 131 I CA 0.633 61.914 61.300 -0.032 0.000 1.380 131 I CB -0.974 37.023 38.000 -0.005 0.000 1.067 131 I HN 0.138 nan 8.210 nan 0.000 0.413 132 L N 0.767 122.050 121.223 0.099 0.000 2.046 132 L HA -0.173 4.167 4.340 0.000 0.000 0.208 132 L C 2.835 179.789 176.870 0.139 0.000 1.077 132 L CA 1.432 56.399 54.840 0.212 0.000 0.747 132 L CB -0.918 41.250 42.059 0.182 0.000 0.896 132 L HN 0.170 nan 8.230 nan 0.000 0.432 133 A N 0.306 123.176 122.820 0.084 0.000 1.940 133 A HA -0.190 4.130 4.320 0.000 0.000 0.219 133 A C 2.574 180.176 177.584 0.031 0.000 1.176 133 A CA 1.833 53.907 52.037 0.062 0.000 0.631 133 A CB -0.681 18.352 19.000 0.054 0.000 0.814 133 A HN 0.418 nan 8.150 nan 0.000 0.446 134 A N -0.963 121.840 122.820 -0.030 0.000 1.908 134 A HA -0.024 4.296 4.320 0.000 0.000 0.218 134 A C 1.902 179.427 177.584 -0.099 0.000 1.181 134 A CA 1.642 53.618 52.037 -0.101 0.000 0.627 134 A CB -0.764 18.108 19.000 -0.213 0.000 0.818 134 A HN 0.450 nan 8.150 nan 0.000 0.445 135 F N 0.026 119.988 119.950 0.020 0.000 2.134 135 F HA -0.125 4.402 4.527 0.000 0.000 0.299 135 F C 2.535 178.337 175.800 0.003 0.000 1.097 135 F CA 1.461 59.462 58.000 0.002 0.000 1.264 135 F CB -0.588 38.411 39.000 -0.001 0.000 1.001 135 F HN 0.144 nan 8.300 nan 0.000 0.479 136 R N -0.091 120.521 120.500 0.186 0.000 2.070 136 R HA -0.197 4.144 4.340 0.000 0.000 0.233 136 R C 2.116 178.458 176.300 0.070 0.000 1.137 136 R CA 1.681 57.846 56.100 0.108 0.000 0.945 136 R CB -0.577 29.771 30.300 0.081 0.000 0.845 136 R HN 0.170 nan 8.270 nan 0.000 0.430 137 E N 0.924 121.154 120.200 0.050 0.000 2.038 137 E HA -0.203 4.147 4.350 0.000 0.000 0.195 137 E C 1.870 178.489 176.600 0.031 0.000 1.000 137 E CA 1.805 58.220 56.400 0.025 0.000 0.803 137 E CB -0.286 29.417 29.700 0.005 0.000 0.750 137 E HN 0.321 nan 8.360 nan 0.000 0.448 138 A N 1.063 123.909 122.820 0.044 0.000 1.869 138 A HA -0.355 3.965 4.320 0.000 0.000 0.218 138 A C 2.239 179.854 177.584 0.052 0.000 1.203 138 A CA 2.569 54.636 52.037 0.050 0.000 0.638 138 A CB -0.893 18.160 19.000 0.089 0.000 0.831 138 A HN 0.337 nan 8.150 nan 0.000 0.450 139 K N -0.533 119.909 120.400 0.070 0.000 2.097 139 K HA -0.074 4.247 4.320 0.000 0.000 0.206 139 K C 2.029 178.646 176.600 0.028 0.000 1.049 139 K CA 1.316 57.631 56.287 0.046 0.000 0.933 139 K CB -0.341 32.186 32.500 0.045 0.000 0.717 139 K HN 0.388 nan 8.250 nan 0.000 0.442 140 A N 1.045 123.882 122.820 0.028 0.000 2.067 140 A HA -0.091 4.229 4.320 0.000 0.000 0.219 140 A C 1.530 179.120 177.584 0.011 0.000 1.158 140 A CA 1.213 53.260 52.037 0.017 0.000 0.661 140 A CB -0.158 18.851 19.000 0.016 0.000 0.801 140 A HN 0.305 nan 8.150 nan 0.000 0.452 141 K N -1.267 119.140 120.400 0.012 0.000 2.444 141 K HA 0.235 4.555 4.320 0.000 0.000 0.193 141 K C 0.873 177.477 176.600 0.007 0.000 1.024 141 K CA 0.430 56.721 56.287 0.006 0.000 1.077 141 K CB 0.046 32.548 32.500 0.003 0.000 0.833 141 K HN 0.600 nan 8.250 nan 0.000 0.517 142 G N 1.895 110.701 108.800 0.009 0.000 2.137 142 G HA2 -0.273 3.688 3.960 0.000 0.000 0.237 142 G HA3 -0.273 3.688 3.960 0.000 0.000 0.237 142 G C -0.018 174.887 174.900 0.008 0.000 1.002 142 G CA -0.040 45.064 45.100 0.007 0.000 0.702 142 G HN 0.142 nan 8.290 nan 0.000 0.515 143 M N 0.731 120.339 119.600 0.014 0.000 2.409 143 M HA 0.422 4.902 4.480 0.000 0.000 0.329 143 M C 0.666 176.979 176.300 0.021 0.000 1.180 143 M CA -0.335 54.974 55.300 0.016 0.000 1.053 143 M CB 1.282 33.893 32.600 0.019 0.000 1.586 143 M HN 0.077 nan 8.290 nan 0.000 0.461 144 T N 1.304 115.868 114.554 0.016 0.000 2.884 144 T HA 0.207 4.557 4.350 0.000 0.000 0.298 144 T C -0.646 174.074 174.700 0.034 0.000 0.998 144 T CA -0.301 61.807 62.100 0.012 0.000 1.124 144 T CB 0.016 68.885 68.868 0.003 0.000 0.931 144 T HN 0.644 nan 8.240 nan 0.000 0.531 145 C N 4.240 123.552 119.300 0.020 0.000 2.264 145 C HA 0.590 5.051 4.460 0.000 0.000 0.324 145 C C 0.243 175.207 174.990 -0.043 0.000 1.267 145 C CA -0.890 58.161 59.018 0.054 0.000 1.618 145 C CB -0.407 27.332 27.740 -0.002 0.000 2.278 145 C HN 0.653 nan 8.230 nan 0.000 0.499 146 V N 3.535 123.484 119.914 0.058 0.000 2.417 146 V HA 0.816 4.937 4.120 0.000 0.000 0.291 146 V C 0.617 176.760 176.094 0.081 0.000 1.024 146 V CA 0.018 62.322 62.300 0.008 0.000 0.861 146 V CB 1.703 33.554 31.823 0.045 0.000 0.985 146 V HN 1.038 nan 8.190 nan 0.000 0.436 147 G N 2.960 111.726 108.800 -0.058 0.000 2.448 147 G HA2 0.732 4.692 3.960 0.000 0.000 0.324 147 G HA3 0.732 4.692 3.960 0.000 0.000 0.324 147 G C -1.511 173.358 174.900 -0.052 0.000 1.203 147 G CA -0.447 44.670 45.100 0.028 0.000 0.954 147 G HN 0.456 nan 8.290 nan 0.000 0.480 148 F N 0.765 120.526 119.950 -0.314 0.000 2.445 148 F HA 0.589 5.116 4.527 0.000 0.000 0.348 148 F C 0.610 176.307 175.800 -0.172 0.000 1.125 148 F CA -0.412 57.312 58.000 -0.460 0.000 0.983 148 F CB 2.882 41.230 39.000 -1.088 0.000 1.198 148 F HN 0.590 nan 8.300 nan 0.000 0.436 149 T N 1.481 116.167 114.554 0.221 0.000 2.654 149 T HA 0.712 5.063 4.350 0.000 0.000 0.289 149 T C 0.197 175.081 174.700 0.306 0.000 1.062 149 T CA -0.195 62.098 62.100 0.321 0.000 1.041 149 T CB 1.272 70.232 68.868 0.155 0.000 1.417 149 T HN 0.615 nan 8.240 nan 0.000 0.510 150 G N 0.775 109.670 108.800 0.159 0.000 2.630 150 G HA2 0.298 4.259 3.960 0.000 0.000 0.223 150 G HA3 0.298 4.259 3.960 0.000 0.000 0.223 150 G C 0.388 175.315 174.900 0.044 0.000 1.434 150 G CA 0.028 45.169 45.100 0.069 0.000 1.057 150 G HN 0.757 nan 8.290 nan 0.000 0.570 151 N N -0.524 118.189 118.700 0.023 0.000 2.313 151 N HA 0.098 4.838 4.740 0.000 0.000 0.207 151 N C 0.514 176.031 175.510 0.013 0.000 1.141 151 N CA -0.262 52.795 53.050 0.012 0.000 0.830 151 N CB 0.093 38.582 38.487 0.004 0.000 1.008 151 N HN 0.596 nan 8.380 nan 0.000 0.481 155 E N -0.381 119.835 120.200 0.025 0.000 2.331 155 E HA -0.111 4.239 4.350 0.000 0.000 0.199 155 E C 2.336 178.932 176.600 -0.006 0.000 1.008 155 E CA 0.912 57.323 56.400 0.018 0.000 0.843 155 E CB -0.153 29.572 29.700 0.041 0.000 0.761 155 E HN 0.434 nan 8.360 nan 0.000 0.507 156 M N 0.024 119.619 119.600 -0.008 0.000 2.213 156 M HA -0.167 4.313 4.480 0.000 0.000 0.263 156 M C 2.173 178.387 176.300 -0.144 0.000 1.062 156 M CA 1.307 56.559 55.300 -0.081 0.000 1.105 156 M CB -0.083 32.495 32.600 -0.037 0.000 1.385 156 M HN 0.030 nan 8.290 nan 0.000 0.417 157 R N 0.433 120.880 120.500 -0.088 0.000 2.105 157 R HA -0.160 4.180 4.340 0.000 0.000 0.239 157 R C 1.926 178.167 176.300 -0.099 0.000 1.135 157 R CA 1.598 57.643 56.100 -0.091 0.000 0.967 157 R CB -0.270 29.995 30.300 -0.057 0.000 0.861 157 R HN 0.517 nan 8.270 nan 0.000 0.442 158 E N 0.253 120.405 120.200 -0.081 0.000 2.452 158 E HA -0.044 4.306 4.350 0.000 0.000 0.197 158 E C 1.745 178.293 176.600 -0.086 0.000 1.022 158 E CA 0.398 56.756 56.400 -0.070 0.000 0.890 158 E CB 0.082 29.758 29.700 -0.040 0.000 0.918 158 E HN 0.347 nan 8.360 nan 0.000 0.496 159 L N 0.506 121.653 121.223 -0.127 0.000 2.253 159 L HA 0.161 4.502 4.340 0.000 0.000 0.205 159 L C 1.016 177.711 176.870 -0.292 0.000 1.078 159 L CA 0.108 54.855 54.840 -0.155 0.000 0.805 159 L CB 0.130 42.122 42.059 -0.112 0.000 0.963 159 L HN 0.032 nan 8.230 nan 0.000 0.459 160 C N 0.717 119.769 119.300 -0.414 0.000 2.463 160 C HA 0.093 4.553 4.460 0.000 0.000 0.380 160 C C 1.613 176.460 174.990 -0.238 0.000 1.264 160 C CA -0.939 57.805 59.018 -0.458 0.000 2.161 160 C CB 0.957 28.368 27.740 -0.548 0.000 2.515 160 C HN 0.405 nan 8.230 nan 0.000 0.565 161 D N 0.814 121.107 120.400 -0.179 0.000 2.194 161 D HA 0.054 4.694 4.640 0.000 0.000 0.204 161 D C 0.051 176.284 176.300 -0.113 0.000 0.964 161 D CA 1.294 55.226 54.000 -0.113 0.000 0.846 161 D CB 0.299 41.054 40.800 -0.074 0.000 0.962 161 D HN 0.466 nan 8.370 nan 0.000 0.490 162 L N 0.782 121.924 121.223 -0.136 0.000 2.436 162 L HA 0.417 4.757 4.340 0.000 0.000 0.268 162 L C -1.286 175.477 176.870 -0.178 0.000 0.974 162 L CA -0.829 53.931 54.840 -0.134 0.000 0.826 162 L CB 2.900 44.896 42.059 -0.105 0.000 1.291 162 L HN -0.187 nan 8.230 nan 0.000 0.406 163 L N 4.240 125.354 121.223 -0.180 0.000 2.406 163 L HA 0.591 4.931 4.340 0.000 0.000 0.272 163 L C -1.402 175.336 176.870 -0.219 0.000 0.980 163 L CA -0.081 54.638 54.840 -0.201 0.000 0.831 163 L CB 1.805 43.766 42.059 -0.163 0.000 1.253 163 L HN 0.435 nan 8.230 nan 0.000 0.406 164 L N 4.831 125.862 121.223 -0.321 0.000 2.272 164 L HA 0.521 4.861 4.340 0.000 0.000 0.289 164 L C -0.328 176.434 176.870 -0.180 0.000 1.032 164 L CA -0.371 54.268 54.840 -0.335 0.000 0.810 164 L CB 1.385 43.047 42.059 -0.661 0.000 1.205 164 L HN 0.585 nan 8.230 nan 0.000 0.422 165 E N 3.373 123.517 120.200 -0.094 0.000 2.149 165 E HA 0.275 4.625 4.350 0.000 0.000 0.255 165 E C -0.901 175.699 176.600 0.001 0.000 0.888 165 E CA -0.634 55.754 56.400 -0.019 0.000 0.742 165 E CB 2.144 31.828 29.700 -0.026 0.000 1.164 165 E HN 0.253 nan 8.360 nan 0.000 0.422 166 V N 5.256 125.196 119.914 0.043 0.000 2.529 166 V HA 0.042 4.162 4.120 0.000 0.000 0.292 166 V C -1.579 174.513 176.094 -0.003 0.000 1.028 166 V CA -1.076 61.233 62.300 0.014 0.000 1.074 166 V CB 0.280 32.091 31.823 -0.021 0.000 0.958 166 V HN 0.603 nan 8.190 nan 0.000 0.481 167 P HA 0.115 nan 4.420 nan 0.000 0.231 167 P C -0.217 177.076 177.300 -0.012 0.000 1.756 167 P CA 0.546 63.641 63.100 -0.009 0.000 0.990 167 P CB 0.421 32.115 31.700 -0.009 0.000 1.973 168 S N 0.067 115.759 115.700 -0.013 0.000 2.588 168 S HA 0.661 5.131 4.470 0.000 0.000 0.269 168 S C 0.039 174.635 174.600 -0.008 0.000 1.157 168 S CA -0.098 58.093 58.200 -0.014 0.000 0.824 168 S CB 1.160 64.344 63.200 -0.027 0.000 1.126 168 S HN 0.067 nan 8.310 nan 0.000 0.464 169 A N 1.069 123.887 122.820 -0.003 0.000 2.456 169 A HA 0.395 4.715 4.320 0.000 0.000 0.237 169 A C -0.076 177.512 177.584 0.006 0.000 1.217 169 A CA 0.087 52.128 52.037 0.005 0.000 0.962 169 A CB -0.035 18.971 19.000 0.009 0.000 1.079 169 A HN 0.652 nan 8.150 nan 0.000 0.536 170 D N 0.598 120.997 120.400 -0.001 0.000 2.359 170 D HA 0.281 4.921 4.640 0.000 0.000 0.230 170 D C 1.653 177.949 176.300 -0.005 0.000 1.118 170 D CA 0.744 54.746 54.000 0.003 0.000 0.844 170 D CB 1.389 42.191 40.800 0.003 0.000 1.059 170 D HN 0.210 nan 8.370 nan 0.000 0.493 171 T N 1.830 116.387 114.554 0.006 0.000 2.721 171 T HA -0.127 4.223 4.350 0.000 0.000 0.268 171 T C -1.003 173.689 174.700 -0.013 0.000 1.038 171 T CA 0.970 63.071 62.100 0.003 0.000 1.145 171 T CB -0.939 67.944 68.868 0.025 0.000 0.858 171 T HN 0.289 nan 8.240 nan 0.000 0.459 172 P HA -0.035 nan 4.420 nan 0.000 0.215 172 P C 1.696 178.976 177.300 -0.033 0.000 1.157 172 P CA 1.220 64.315 63.100 -0.008 0.000 0.868 172 P CB -0.062 31.644 31.700 0.009 0.000 0.788 173 K N -0.522 119.855 120.400 -0.038 0.000 2.097 173 K HA 0.001 4.321 4.320 0.000 0.000 0.205 173 K C 2.174 178.723 176.600 -0.086 0.000 1.050 173 K CA 1.022 57.279 56.287 -0.050 0.000 0.938 173 K CB -1.039 31.438 32.500 -0.040 0.000 0.718 173 K HN 0.262 nan 8.250 nan 0.000 0.442 174 I N 1.367 121.868 120.570 -0.116 0.000 2.286 174 I HA -0.304 3.866 4.170 0.000 0.000 0.248 174 I C 2.445 178.317 176.117 -0.409 0.000 1.115 174 I CA 1.268 62.422 61.300 -0.244 0.000 1.392 174 I CB -0.258 37.617 38.000 -0.209 0.000 1.065 174 I HN 0.215 nan 8.210 nan 0.000 0.418 175 Q N 0.656 120.324 119.800 -0.220 0.000 2.046 175 Q HA -0.228 4.112 4.340 0.000 0.000 0.200 175 Q C 2.106 178.062 176.000 -0.074 0.000 0.975 175 Q CA 1.547 57.272 55.803 -0.130 0.000 0.836 175 Q CB -0.151 28.563 28.738 -0.039 0.000 0.896 175 Q HN 0.509 nan 8.270 nan 0.000 0.428 176 E N 0.148 120.310 120.200 -0.064 0.000 2.114 176 E HA -0.220 4.130 4.350 0.000 0.000 0.199 176 E C 2.036 178.626 176.600 -0.017 0.000 1.008 176 E CA 1.112 57.491 56.400 -0.035 0.000 0.810 176 E CB -0.338 29.346 29.700 -0.026 0.000 0.739 176 E HN 0.503 nan 8.360 nan 0.000 0.456 177 G N 0.121 108.898 108.800 -0.038 0.000 2.418 177 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 177 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 177 G C 1.070 176.060 174.900 0.149 0.000 1.158 177 G CA 1.062 46.173 45.100 0.018 0.000 0.771 177 G HN 0.355 nan 8.290 nan 0.000 0.545 178 H N -0.797 118.353 119.070 0.133 0.000 2.321 178 H HA -0.058 4.498 4.556 0.000 0.000 0.300 178 H C 2.478 177.876 175.328 0.116 0.000 1.087 178 H CA 0.860 57.069 56.048 0.269 0.000 1.319 178 H CB 0.037 30.000 29.762 0.334 0.000 1.379 178 H HN 0.281 nan 8.280 nan 0.000 0.501 179 L N 0.717 121.977 121.223 0.061 0.000 2.042 179 L HA -0.156 4.185 4.340 0.000 0.000 0.210 179 L C 2.236 178.944 176.870 -0.270 0.000 1.076 179 L CA 1.191 55.886 54.840 -0.241 0.000 0.749 179 L CB -0.543 41.334 42.059 -0.303 0.000 0.893 179 L HN 0.060 nan 8.230 nan 0.000 0.432 180 V N -0.347 119.538 119.914 -0.047 0.000 2.295 180 V HA -0.303 3.817 4.120 0.000 0.000 0.246 180 V C 2.532 178.691 176.094 0.108 0.000 1.049 180 V CA 2.060 64.393 62.300 0.055 0.000 1.024 180 V CB -0.520 31.352 31.823 0.082 0.000 0.648 180 V HN 0.446 nan 8.190 nan 0.000 0.447 181 L N 0.056 121.365 121.223 0.144 0.000 2.156 181 L HA 0.002 4.342 4.340 0.000 0.000 0.208 181 L C 2.597 179.605 176.870 0.229 0.000 1.095 181 L CA 1.352 56.298 54.840 0.177 0.000 0.770 181 L CB -1.097 41.064 42.059 0.169 0.000 0.914 181 L HN 0.464 nan 8.230 nan 0.000 0.439 182 G N -0.875 108.060 108.800 0.225 0.000 2.404 182 G HA2 -0.247 3.713 3.960 0.000 0.000 0.215 182 G HA3 -0.247 3.713 3.960 0.000 0.000 0.215 182 G C 1.235 176.193 174.900 0.096 0.000 1.174 182 G CA 0.694 45.884 45.100 0.150 0.000 0.780 182 G HN 0.410 nan 8.290 nan 0.000 0.537 183 H N 0.228 119.322 119.070 0.040 0.000 2.289 183 H HA -0.094 4.462 4.556 0.000 0.000 0.294 183 H C 2.665 177.885 175.328 -0.181 0.000 1.095 183 H CA 1.245 57.263 56.048 -0.050 0.000 1.256 183 H CB -0.064 29.820 29.762 0.203 0.000 1.359 183 H HN 0.285 nan 8.280 nan 0.000 0.487 184 I N 0.098 120.750 120.570 0.136 0.000 2.208 184 I HA -0.272 3.898 4.170 0.000 0.000 0.245 184 I C 2.356 178.475 176.117 0.003 0.000 1.097 184 I CA 0.881 62.224 61.300 0.072 0.000 1.363 184 I CB -0.258 37.797 38.000 0.093 0.000 1.051 184 I HN 0.121 nan 8.210 nan 0.000 0.413 185 V N 0.295 120.234 119.914 0.042 0.000 2.343 185 V HA -0.349 3.771 4.120 0.000 0.000 0.247 185 V C 2.648 178.726 176.094 -0.027 0.000 1.051 185 V CA 2.052 64.387 62.300 0.059 0.000 1.036 185 V CB -0.475 31.449 31.823 0.169 0.000 0.654 185 V HN 0.681 nan 8.190 nan 0.000 0.451 186 C N 0.834 120.048 119.300 -0.143 0.000 2.432 186 C HA -0.072 4.389 4.460 0.000 0.000 0.277 186 C C 2.994 177.674 174.990 -0.517 0.000 1.249 186 C CA 0.956 59.727 59.018 -0.412 0.000 1.725 186 C CB -1.541 25.877 27.740 -0.538 0.000 2.028 186 C HN 0.621 nan 8.230 nan 0.000 0.477 187 G N 0.622 109.076 108.800 -0.578 0.000 2.476 187 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 187 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 187 G C 1.626 176.533 174.900 0.011 0.000 1.164 187 G CA 1.263 46.273 45.100 -0.149 0.000 0.768 187 G HN 0.604 nan 8.290 nan 0.000 0.560 188 L N 0.007 121.222 121.223 -0.013 0.000 2.017 188 L HA -0.102 4.238 4.340 0.000 0.000 0.208 188 L C 3.052 179.943 176.870 0.035 0.000 1.073 188 L CA 0.628 55.491 54.840 0.039 0.000 0.745 188 L CB -0.532 41.542 42.059 0.025 0.000 0.894 188 L HN 0.120 nan 8.230 nan 0.000 0.432 189 V N -0.149 119.736 119.914 -0.047 0.000 2.307 189 V HA -0.302 3.818 4.120 0.000 0.000 0.245 189 V C 2.466 178.491 176.094 -0.115 0.000 1.045 189 V CA 2.019 64.264 62.300 -0.092 0.000 1.024 189 V CB -0.501 31.226 31.823 -0.160 0.000 0.651 189 V HN 0.508 nan 8.190 nan 0.000 0.449 190 E N -0.451 119.666 120.200 -0.139 0.000 2.070 190 E HA -0.326 4.024 4.350 0.000 0.000 0.197 190 E C 2.336 179.044 176.600 0.179 0.000 1.004 190 E CA 1.882 58.262 56.400 -0.034 0.000 0.805 190 E CB -0.276 29.380 29.700 -0.075 0.000 0.744 190 E HN 0.751 nan 8.360 nan 0.000 0.451 191 H N -0.375 118.788 119.070 0.156 0.000 2.363 191 H HA -0.054 4.502 4.556 0.000 0.000 0.301 191 H C 2.282 177.684 175.328 0.123 0.000 1.074 191 H CA 1.608 57.801 56.048 0.243 0.000 1.354 191 H CB -0.086 29.790 29.762 0.190 0.000 1.397 191 H HN 0.200 nan 8.280 nan 0.000 0.516 192 S N -0.004 115.760 115.700 0.106 0.000 2.370 192 S HA -0.099 4.371 4.470 0.000 0.000 0.226 192 S C 2.298 176.830 174.600 -0.114 0.000 1.033 192 S CA 1.417 59.620 58.200 0.005 0.000 1.011 192 S CB -0.276 62.934 63.200 0.016 0.000 0.852 192 S HN 0.448 nan 8.310 nan 0.000 0.457 193 I N -1.104 119.344 120.570 -0.202 0.000 2.585 193 I HA 0.091 4.261 4.170 0.000 0.000 0.254 193 I C 0.969 176.804 176.117 -0.470 0.000 1.129 193 I CA 0.939 61.975 61.300 -0.439 0.000 1.455 193 I CB -0.008 37.542 38.000 -0.749 0.000 1.111 193 I HN 0.290 nan 8.210 nan 0.000 0.433 194 F N 0.248 120.233 119.950 0.057 0.000 2.688 194 F HA 0.344 4.871 4.527 0.000 0.000 0.310 194 F C 1.492 177.358 175.800 0.109 0.000 1.098 194 F CA -0.633 57.449 58.000 0.136 0.000 1.228 194 F CB 0.212 39.362 39.000 0.250 0.000 1.042 194 F HN -0.108 nan 8.300 nan 0.000 0.557 195 G N 0.000 108.814 108.800 0.023 0.000 5.446 195 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 195 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 195 G CA 0.000 44.900 45.100 -0.333 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925