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 1fnt_1_i DATA FIRST_RESID 6 DATA SEQUENCE AALIQNLRDS YTETSSFAVI EEWAAGTLQE IEGIAKAAAE AHGVIRNSTY DATA SEQUENCE GRAQAEKSPE QLLGVLQRYQ DLCHNVYCQA ETIRTVIAIR IPEHKEEDNL DATA SEQUENCE GVAVQHAVLK IIDELEIKTL GSGEKSGSGG APTPIGMYAL REXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SPSLLLELRQ IDADFMLKVE LATTHLSTMV DATA SEQUENCE RAVINAYLLN WKKLIQPRTG TDHMVS 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.591 177.584 0.012 0.000 1.274 6 A CA 0.000 52.043 52.037 0.010 0.000 0.836 6 A CB 0.000 19.005 19.000 0.008 0.000 0.831 7 A N 0.471 123.298 122.820 0.012 0.000 1.841 7 A HA 0.106 4.426 4.320 0.000 0.000 0.214 7 A C 1.996 179.591 177.584 0.019 0.000 1.195 7 A CA 1.662 53.708 52.037 0.014 0.000 0.611 7 A CB -0.779 18.228 19.000 0.013 0.000 0.835 7 A HN 0.591 nan 8.150 nan 0.000 0.443 8 L N -0.261 120.973 121.223 0.018 0.000 2.046 8 L HA -0.181 4.159 4.340 0.000 0.000 0.208 8 L C 2.499 179.385 176.870 0.026 0.000 1.077 8 L CA 1.234 56.087 54.840 0.023 0.000 0.747 8 L CB -0.416 41.655 42.059 0.020 0.000 0.896 8 L HN 0.442 nan 8.230 nan 0.000 0.432 9 I N -0.714 119.867 120.570 0.019 0.000 2.208 9 I HA -0.366 3.804 4.170 0.000 0.000 0.245 9 I C 2.492 178.623 176.117 0.023 0.000 1.097 9 I CA 1.452 62.761 61.300 0.015 0.000 1.363 9 I CB -0.407 37.599 38.000 0.009 0.000 1.051 9 I HN 0.408 nan 8.210 nan 0.000 0.413 10 Q N 0.468 120.284 119.800 0.027 0.000 2.230 10 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 10 Q C 1.923 177.954 176.000 0.051 0.000 0.963 10 Q CA 0.998 56.821 55.803 0.034 0.000 0.866 10 Q CB -0.155 28.600 28.738 0.028 0.000 0.931 10 Q HN 0.570 nan 8.270 nan 0.000 0.452 11 N N 0.892 119.624 118.700 0.052 0.000 2.166 11 N HA -0.132 4.608 4.740 0.000 0.000 0.186 11 N C 1.879 177.456 175.510 0.112 0.000 1.019 11 N CA 1.017 54.107 53.050 0.067 0.000 0.856 11 N CB -0.306 38.215 38.487 0.056 0.000 0.993 11 N HN 0.254 nan 8.380 nan 0.000 0.426 12 L N 0.440 121.734 121.223 0.117 0.000 2.007 12 L HA 0.012 4.352 4.340 0.000 0.000 0.205 12 L C 2.552 179.567 176.870 0.241 0.000 1.073 12 L CA 0.886 55.842 54.840 0.193 0.000 0.744 12 L CB -0.540 41.550 42.059 0.051 0.000 0.898 12 L HN 0.101 nan 8.230 nan 0.000 0.435 13 R N 0.242 120.804 120.500 0.104 0.000 2.170 13 R HA -0.212 4.128 4.340 0.000 0.000 0.242 13 R C 1.876 178.268 176.300 0.153 0.000 1.145 13 R CA 1.700 57.860 56.100 0.100 0.000 0.984 13 R CB -0.209 30.122 30.300 0.051 0.000 0.869 13 R HN 0.421 nan 8.270 nan 0.000 0.455 14 D N -0.384 120.098 120.400 0.137 0.000 2.084 14 D HA -0.100 4.540 4.640 0.000 0.000 0.199 14 D C 1.719 178.083 176.300 0.107 0.000 0.981 14 D CA 1.883 55.947 54.000 0.106 0.000 0.841 14 D CB -0.094 40.750 40.800 0.073 0.000 0.997 14 D HN 0.279 nan 8.370 nan 0.000 0.454 15 S N -0.668 115.094 115.700 0.103 0.000 2.493 15 S HA -0.181 4.289 4.470 0.000 0.000 0.243 15 S C 1.915 176.421 174.600 -0.157 0.000 0.991 15 S CA 0.736 58.927 58.200 -0.015 0.000 0.957 15 S CB -0.607 62.566 63.200 -0.046 0.000 0.756 15 S HN 0.300 nan 8.310 nan 0.000 0.521 16 Y N 2.598 122.913 120.300 0.025 0.000 2.262 16 Y HA 0.039 4.589 4.550 0.000 0.000 0.295 16 Y C 3.179 179.099 175.900 0.033 0.000 1.121 16 Y CA 1.319 59.435 58.100 0.026 0.000 1.144 16 Y CB -0.910 37.563 38.460 0.021 0.000 1.043 16 Y HN 0.467 nan 8.280 nan 0.000 0.528 17 T N -2.153 112.499 114.554 0.164 0.000 2.962 17 T HA -0.106 4.244 4.350 0.000 0.000 0.270 17 T C 1.380 176.125 174.700 0.076 0.000 1.088 17 T CA 1.139 63.308 62.100 0.115 0.000 1.127 17 T CB -0.125 68.805 68.868 0.105 0.000 0.883 17 T HN 0.149 nan 8.240 nan 0.000 0.493 18 E N 2.100 122.328 120.200 0.046 0.000 2.478 18 E HA -0.004 4.346 4.350 0.000 0.000 0.198 18 E C 0.847 177.446 176.600 -0.001 0.000 1.046 18 E CA 0.810 57.222 56.400 0.021 0.000 0.870 18 E CB -0.166 29.537 29.700 0.004 0.000 0.818 18 E HN 0.821 nan 8.360 nan 0.000 0.527 19 T N -0.989 113.555 114.554 -0.017 0.000 3.514 19 T HA 0.446 4.796 4.350 0.000 0.000 0.259 19 T C -0.347 174.364 174.700 0.018 0.000 1.466 19 T CA -0.587 61.498 62.100 -0.025 0.000 1.562 19 T CB -0.199 68.612 68.868 -0.095 0.000 0.924 19 T HN -0.008 nan 8.240 nan 0.000 0.678 20 S N -0.321 115.412 115.700 0.054 0.000 2.816 20 S HA 0.573 5.043 4.470 0.000 0.000 0.282 20 S C -0.755 173.914 174.600 0.115 0.000 0.867 20 S CA -0.554 57.701 58.200 0.092 0.000 0.886 20 S CB 0.250 63.505 63.200 0.091 0.000 1.115 20 S HN 1.604 nan 8.310 nan 0.000 0.485 21 S N 1.070 116.860 115.700 0.150 0.000 2.660 21 S HA 0.583 5.053 4.470 0.000 0.000 0.264 21 S C 0.114 174.870 174.600 0.259 0.000 1.131 21 S CA -0.446 57.871 58.200 0.196 0.000 0.846 21 S CB -0.143 63.158 63.200 0.169 0.000 1.151 21 S HN 1.736 nan 8.310 nan 0.000 0.486 22 F N 2.071 122.115 119.950 0.157 0.000 2.192 22 F HA 0.042 4.569 4.527 0.000 0.000 0.301 22 F C 2.426 178.269 175.800 0.072 0.000 1.079 22 F CA 2.172 60.270 58.000 0.164 0.000 1.303 22 F CB -0.933 38.148 39.000 0.135 0.000 1.024 22 F HN 0.808 nan 8.300 nan 0.000 0.494 23 A N -0.039 122.802 122.820 0.034 0.000 1.908 23 A HA -0.156 4.164 4.320 0.000 0.000 0.218 23 A C 2.313 179.800 177.584 -0.163 0.000 1.181 23 A CA 2.301 54.268 52.037 -0.117 0.000 0.627 23 A CB -1.373 17.624 19.000 -0.004 0.000 0.818 23 A HN 0.300 nan 8.150 nan 0.000 0.445 24 V N 0.580 120.477 119.914 -0.028 0.000 2.255 24 V HA -0.187 3.933 4.120 0.000 0.000 0.243 24 V C 2.385 178.490 176.094 0.020 0.000 1.038 24 V CA 1.589 63.902 62.300 0.023 0.000 1.008 24 V CB -0.727 31.223 31.823 0.211 0.000 0.645 24 V HN 0.515 nan 8.190 nan 0.000 0.449 25 I N 0.008 120.691 120.570 0.189 0.000 2.335 25 I HA -0.177 3.993 4.170 0.000 0.000 0.251 25 I C 2.545 178.564 176.117 -0.164 0.000 1.129 25 I CA 1.296 62.760 61.300 0.274 0.000 1.402 25 I CB -1.411 36.678 38.000 0.147 0.000 1.069 25 I HN 0.389 nan 8.210 nan 0.000 0.424 26 E N 1.115 121.057 120.200 -0.429 0.000 2.160 26 E HA -0.214 4.136 4.350 0.000 0.000 0.195 26 E C 1.944 178.274 176.600 -0.450 0.000 0.991 26 E CA 1.001 57.054 56.400 -0.578 0.000 0.810 26 E CB 0.026 29.220 29.700 -0.843 0.000 0.742 26 E HN 0.597 nan 8.360 nan 0.000 0.466 27 E N -1.142 118.732 120.200 -0.543 0.000 2.358 27 E HA -0.134 4.216 4.350 0.000 0.000 0.195 27 E C 1.778 177.968 176.600 -0.683 0.000 1.010 27 E CA 0.363 56.383 56.400 -0.632 0.000 0.856 27 E CB -0.061 29.192 29.700 -0.745 0.000 0.795 27 E HN 0.389 nan 8.360 nan 0.000 0.504 28 W N 0.999 122.162 121.300 -0.228 0.000 2.480 28 W HA 0.077 4.737 4.660 0.000 0.000 0.299 28 W C 2.590 178.983 176.519 -0.209 0.000 1.187 28 W CA 0.539 57.762 57.345 -0.202 0.000 1.347 28 W CB -0.381 28.946 29.460 -0.222 0.000 1.121 28 W HN -0.001 nan 8.180 nan 0.000 0.533 29 A N 1.009 123.786 122.820 -0.072 0.000 1.877 29 A HA -0.101 4.219 4.320 0.000 0.000 0.216 29 A C 2.106 179.629 177.584 -0.102 0.000 1.186 29 A CA 2.653 54.618 52.037 -0.119 0.000 0.620 29 A CB -1.334 17.537 19.000 -0.216 0.000 0.822 29 A HN 0.201 nan 8.150 nan 0.000 0.443 30 A N -0.631 122.093 122.820 -0.161 0.000 1.873 30 A HA 0.159 4.479 4.320 0.000 0.000 0.215 30 A C 2.433 179.940 177.584 -0.128 0.000 1.186 30 A CA 1.937 53.886 52.037 -0.147 0.000 0.616 30 A CB -1.413 17.471 19.000 -0.193 0.000 0.823 30 A HN 0.728 nan 8.150 nan 0.000 0.442 31 G N -0.513 108.188 108.800 -0.164 0.000 2.421 31 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 31 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 31 G C 1.588 176.462 174.900 -0.044 0.000 1.171 31 G CA 1.837 46.860 45.100 -0.127 0.000 0.775 31 G HN 0.805 nan 8.290 nan 0.000 0.543 32 T N -0.997 113.555 114.554 -0.003 0.000 3.317 32 T HA 0.289 4.639 4.350 0.000 0.000 0.250 32 T C 1.894 176.593 174.700 -0.002 0.000 1.106 32 T CA 0.550 62.661 62.100 0.019 0.000 0.986 32 T CB 0.114 69.012 68.868 0.050 0.000 1.010 32 T HN 0.236 nan 8.240 nan 0.000 0.560 33 L N -0.220 120.990 121.223 -0.022 0.000 2.185 33 L HA 0.186 4.526 4.340 0.000 0.000 0.198 33 L C 2.767 179.628 176.870 -0.015 0.000 1.079 33 L CA 0.618 55.446 54.840 -0.019 0.000 0.780 33 L CB -0.335 41.704 42.059 -0.034 0.000 0.955 33 L HN 0.214 nan 8.230 nan 0.000 0.462 34 Q N 0.141 119.927 119.800 -0.024 0.000 2.187 34 Q HA -0.238 4.102 4.340 0.000 0.000 0.199 34 Q C 1.823 177.816 176.000 -0.012 0.000 0.957 34 Q CA 1.435 57.226 55.803 -0.019 0.000 0.857 34 Q CB -0.314 28.407 28.738 -0.029 0.000 0.929 34 Q HN 0.656 nan 8.270 nan 0.000 0.453 35 E N 0.966 121.160 120.200 -0.010 0.000 2.396 35 E HA -0.156 4.194 4.350 0.000 0.000 0.200 35 E C 1.819 178.423 176.600 0.007 0.000 1.023 35 E CA 0.509 56.908 56.400 -0.001 0.000 0.857 35 E CB -0.234 29.469 29.700 0.005 0.000 0.775 35 E HN 0.547 nan 8.360 nan 0.000 0.525 36 I N 1.041 121.615 120.570 0.007 0.000 2.567 36 I HA -0.221 3.949 4.170 0.000 0.000 0.257 36 I C 2.246 178.371 176.117 0.012 0.000 1.184 36 I CA 0.773 62.081 61.300 0.013 0.000 1.451 36 I CB -0.227 37.781 38.000 0.012 0.000 1.089 36 I HN 0.062 nan 8.210 nan 0.000 0.441 37 E N 0.904 121.107 120.200 0.006 0.000 2.085 37 E HA -0.184 4.166 4.350 0.000 0.000 0.194 37 E C 2.268 178.872 176.600 0.007 0.000 0.994 37 E CA 1.441 57.843 56.400 0.003 0.000 0.801 37 E CB -0.457 29.242 29.700 -0.002 0.000 0.743 37 E HN 0.555 nan 8.360 nan 0.000 0.453 38 G N 0.837 109.643 108.800 0.010 0.000 2.479 38 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 38 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 38 G C 1.618 176.533 174.900 0.026 0.000 1.115 38 G CA 0.597 45.706 45.100 0.016 0.000 0.757 38 G HN 0.220 nan 8.290 nan 0.000 0.560 39 I N 0.314 120.901 120.570 0.028 0.000 2.810 39 I HA 0.150 4.320 4.170 0.000 0.000 0.262 39 I C 2.992 179.133 176.117 0.040 0.000 1.131 39 I CA 0.626 61.954 61.300 0.045 0.000 1.453 39 I CB -0.174 37.853 38.000 0.046 0.000 1.161 39 I HN 0.106 nan 8.210 nan 0.000 0.444 40 A N 1.062 123.896 122.820 0.022 0.000 2.186 40 A HA -0.141 4.179 4.320 0.000 0.000 0.219 40 A C 2.228 179.800 177.584 -0.021 0.000 1.159 40 A CA 1.436 53.476 52.037 0.006 0.000 0.680 40 A CB -0.295 18.707 19.000 0.002 0.000 0.787 40 A HN 0.237 nan 8.150 nan 0.000 0.467 41 K N -0.842 119.553 120.400 -0.009 0.000 2.121 41 K HA 0.199 4.519 4.320 0.000 0.000 0.203 41 K C 2.236 178.828 176.600 -0.012 0.000 1.041 41 K CA 1.002 57.278 56.287 -0.020 0.000 0.969 41 K CB -0.769 31.730 32.500 -0.002 0.000 0.799 41 K HN 0.344 nan 8.250 nan 0.000 0.456 42 A N 1.828 124.668 122.820 0.033 0.000 2.139 42 A HA -0.130 4.190 4.320 0.000 0.000 0.221 42 A C 2.130 179.763 177.584 0.082 0.000 1.159 42 A CA 1.931 54.015 52.037 0.079 0.000 0.662 42 A CB -0.468 18.613 19.000 0.135 0.000 0.796 42 A HN 0.336 nan 8.150 nan 0.000 0.463 43 A N -0.160 122.675 122.820 0.026 0.000 1.858 43 A HA 0.338 4.658 4.320 0.000 0.000 0.215 43 A C 2.483 179.841 177.584 -0.375 0.000 1.320 43 A CA 1.535 53.570 52.037 -0.003 0.000 0.601 43 A CB -1.470 17.517 19.000 -0.023 0.000 0.976 43 A HN 1.251 nan 8.150 nan 0.000 0.470 44 A N -0.210 122.273 122.820 -0.562 0.000 2.067 44 A HA -0.302 4.018 4.320 0.000 0.000 0.224 44 A C 1.799 179.240 177.584 -0.238 0.000 1.172 44 A CA 2.293 53.990 52.037 -0.566 0.000 0.662 44 A CB -0.793 18.051 19.000 -0.259 0.000 0.814 44 A HN 0.724 nan 8.150 nan 0.000 0.468 45 E N -0.659 119.482 120.200 -0.098 0.000 2.028 45 E HA -0.023 4.327 4.350 0.000 0.000 0.191 45 E C 2.376 179.020 176.600 0.073 0.000 0.988 45 E CA 0.907 57.309 56.400 0.004 0.000 0.799 45 E CB -0.313 29.400 29.700 0.021 0.000 0.755 45 E HN 0.626 nan 8.360 nan 0.000 0.447 46 A N 1.167 124.069 122.820 0.137 0.000 2.070 46 A HA -0.195 4.125 4.320 0.000 0.000 0.220 46 A C 1.583 179.307 177.584 0.233 0.000 1.159 46 A CA 1.496 53.637 52.037 0.174 0.000 0.656 46 A CB -0.651 18.450 19.000 0.168 0.000 0.800 46 A HN 0.209 nan 8.150 nan 0.000 0.453 47 H N -0.476 118.606 119.070 0.021 0.000 2.284 47 H HA 0.028 4.584 4.556 0.000 0.000 0.304 47 H C 2.444 177.784 175.328 0.021 0.000 1.069 47 H CA 1.024 57.084 56.048 0.020 0.000 1.327 47 H CB -1.130 28.645 29.762 0.021 0.000 1.387 47 H HN 0.397 nan 8.280 nan 0.000 0.498 48 G N 0.413 109.315 108.800 0.170 0.000 2.475 48 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 48 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 48 G C 1.718 176.664 174.900 0.076 0.000 1.125 48 G CA 1.435 46.590 45.100 0.093 0.000 0.755 48 G HN 0.333 nan 8.290 nan 0.000 0.565 49 V N 1.015 120.977 119.914 0.079 0.000 2.667 49 V HA -0.026 4.094 4.120 0.000 0.000 0.252 49 V C 2.668 178.790 176.094 0.048 0.000 1.065 49 V CA 0.981 63.315 62.300 0.057 0.000 1.083 49 V CB -0.225 31.630 31.823 0.053 0.000 0.692 49 V HN 0.416 nan 8.190 nan 0.000 0.468 50 I N -0.325 120.274 120.570 0.048 0.000 2.493 50 I HA -0.175 3.995 4.170 0.000 0.000 0.254 50 I C 2.665 178.800 176.117 0.031 0.000 1.160 50 I CA 1.212 62.527 61.300 0.025 0.000 1.445 50 I CB -0.442 37.558 38.000 0.000 0.000 1.086 50 I HN 0.237 nan 8.210 nan 0.000 0.433 51 R N 0.965 121.494 120.500 0.049 0.000 2.115 51 R HA -0.091 4.249 4.340 0.000 0.000 0.230 51 R C 1.908 178.254 176.300 0.077 0.000 1.111 51 R CA 1.179 57.319 56.100 0.065 0.000 0.976 51 R CB -0.257 30.083 30.300 0.068 0.000 0.870 51 R HN 0.488 nan 8.270 nan 0.000 0.445 52 N N -0.082 118.653 118.700 0.059 0.000 2.300 52 N HA -0.049 4.691 4.740 0.000 0.000 0.179 52 N C 1.538 177.070 175.510 0.037 0.000 1.016 52 N CA 1.032 54.116 53.050 0.057 0.000 0.876 52 N CB -0.038 38.475 38.487 0.043 0.000 0.979 52 N HN 0.040 nan 8.380 nan 0.000 0.432 53 S N 0.220 115.931 115.700 0.017 0.000 2.388 53 S HA -0.010 4.460 4.470 0.000 0.000 0.223 53 S C 2.006 176.573 174.600 -0.055 0.000 1.034 53 S CA 0.833 59.025 58.200 -0.013 0.000 0.963 53 S CB -0.298 62.898 63.200 -0.006 0.000 0.827 53 S HN 0.311 nan 8.310 nan 0.000 0.481 54 T N 0.221 114.753 114.554 -0.037 0.000 2.833 54 T HA -0.036 4.314 4.350 0.000 0.000 0.269 54 T C -0.320 174.251 174.700 -0.214 0.000 1.054 54 T CA 1.193 63.242 62.100 -0.084 0.000 1.135 54 T CB -0.157 68.715 68.868 0.007 0.000 0.869 54 T HN 0.320 nan 8.240 nan 0.000 0.466 55 Y N 0.064 120.369 120.300 0.008 0.000 2.541 55 Y HA 0.523 5.073 4.550 0.000 0.000 0.350 55 Y C 0.237 176.142 175.900 0.008 0.000 1.075 55 Y CA -1.176 56.929 58.100 0.008 0.000 1.302 55 Y CB 1.384 39.848 38.460 0.007 0.000 1.094 55 Y HN 0.001 nan 8.280 nan 0.000 0.579 56 G N 3.031 111.885 108.800 0.090 0.000 4.341 56 G HA2 0.099 4.059 3.960 0.000 0.000 0.252 56 G HA3 0.099 4.059 3.960 0.000 0.000 0.252 56 G C -0.921 173.994 174.900 0.025 0.000 2.181 56 G CA -0.949 44.199 45.100 0.081 0.000 0.602 56 G HN 0.390 nan 8.290 nan 0.000 0.346 57 R N 1.701 122.239 120.500 0.062 0.000 2.501 57 R HA 0.347 4.687 4.340 0.000 0.000 0.319 57 R C 1.217 177.523 176.300 0.010 0.000 0.913 57 R CA 1.022 57.133 56.100 0.018 0.000 1.104 57 R CB -0.099 30.269 30.300 0.113 0.000 0.901 57 R HN 1.657 nan 8.270 nan 0.000 0.407 58 A N 2.682 125.491 122.820 -0.018 0.000 6.458 58 A HA -0.272 4.048 4.320 0.000 0.000 0.279 58 A C 0.042 177.625 177.584 -0.001 0.000 2.024 58 A CA 1.389 53.420 52.037 -0.010 0.000 0.770 58 A CB -0.536 18.463 19.000 -0.002 0.000 1.107 58 A HN 0.893 nan 8.150 nan 0.000 0.396 59 Q N -3.398 116.403 119.800 0.001 0.000 3.025 59 Q HA 0.498 4.838 4.340 0.000 0.000 0.333 59 Q C -0.608 175.395 176.000 0.004 0.000 0.808 59 Q CA 0.152 55.957 55.803 0.003 0.000 0.927 59 Q CB 0.262 29.001 28.738 0.002 0.000 1.413 59 Q HN 2.374 nan 8.270 nan 0.000 0.486 60 A N 0.929 123.752 122.820 0.005 0.000 2.610 60 A HA 0.366 4.686 4.320 0.000 0.000 0.291 60 A C -0.039 177.549 177.584 0.007 0.000 1.116 60 A CA 0.889 52.930 52.037 0.006 0.000 0.963 60 A CB 0.351 19.354 19.000 0.005 0.000 1.220 60 A HN 0.563 nan 8.150 nan 0.000 0.530 61 E N 0.275 120.479 120.200 0.005 0.000 9.129 61 E HA -0.213 4.137 4.350 0.000 0.000 0.468 61 E C -0.947 175.655 176.600 0.004 0.000 1.365 61 E CA 1.191 57.594 56.400 0.005 0.000 2.372 61 E CB -0.529 29.179 29.700 0.013 0.000 1.025 61 E HN 0.466 nan 8.360 nan 0.000 0.292 62 K N 0.624 121.024 120.400 0.000 0.000 1.032 62 K HA -0.004 4.316 4.320 0.000 0.000 1.058 62 K C -1.088 175.505 176.600 -0.011 0.000 0.527 62 K CA 0.742 57.027 56.287 -0.003 0.000 0.772 62 K CB -0.828 31.672 32.500 0.001 0.000 3.528 62 K HN 0.579 nan 8.250 nan 0.000 0.104 63 S N 3.422 119.110 115.700 -0.020 0.000 4.588 63 S HA -0.154 4.316 4.470 0.000 0.000 0.498 63 S C -1.637 172.948 174.600 -0.026 0.000 0.720 63 S CA 0.185 58.366 58.200 -0.031 0.000 1.257 63 S CB -0.511 62.666 63.200 -0.037 0.000 1.968 63 S HN 0.325 nan 8.310 nan 0.000 0.362 64 P HA 0.121 nan 4.420 nan 0.000 0.265 64 P C 0.471 177.758 177.300 -0.020 0.000 1.222 64 P CA -0.078 63.009 63.100 -0.020 0.000 0.767 64 P CB 0.661 32.348 31.700 -0.021 0.000 0.801 65 E N 2.006 122.198 120.200 -0.013 0.000 2.106 65 E HA -0.178 4.172 4.350 0.000 0.000 0.192 65 E C 1.834 178.430 176.600 -0.007 0.000 0.984 65 E CA 1.064 57.458 56.400 -0.011 0.000 0.806 65 E CB 0.035 29.731 29.700 -0.007 0.000 0.750 65 E HN 0.581 nan 8.360 nan 0.000 0.458 66 Q N 0.141 119.939 119.800 -0.002 0.000 2.224 66 Q HA -0.087 4.253 4.340 0.000 0.000 0.203 66 Q C 2.231 178.234 176.000 0.005 0.000 0.970 66 Q CA 0.651 56.456 55.803 0.004 0.000 0.865 66 Q CB 0.137 28.881 28.738 0.009 0.000 0.922 66 Q HN 0.351 nan 8.270 nan 0.000 0.445 67 L N 0.434 121.655 121.223 -0.004 0.000 2.027 67 L HA -0.174 4.166 4.340 0.000 0.000 0.206 67 L C 2.450 179.313 176.870 -0.012 0.000 1.074 67 L CA 1.007 55.842 54.840 -0.007 0.000 0.745 67 L CB -0.839 41.207 42.059 -0.023 0.000 0.898 67 L HN 0.328 nan 8.230 nan 0.000 0.433 68 L N -1.673 119.537 121.223 -0.021 0.000 2.275 68 L HA 0.093 4.433 4.340 0.000 0.000 0.215 68 L C 2.288 179.158 176.870 0.000 0.000 1.119 68 L CA 1.649 56.477 54.840 -0.020 0.000 0.790 68 L CB -1.319 40.723 42.059 -0.029 0.000 0.919 68 L HN 0.037 nan 8.230 nan 0.000 0.443 69 G N 0.035 108.838 108.800 0.005 0.000 2.432 69 G HA2 -0.123 3.837 3.960 0.000 0.000 0.219 69 G HA3 -0.123 3.837 3.960 0.000 0.000 0.219 69 G C 1.379 176.297 174.900 0.030 0.000 1.135 69 G CA 1.000 46.108 45.100 0.015 0.000 0.767 69 G HN 0.286 nan 8.290 nan 0.000 0.550 70 V N 0.883 120.817 119.914 0.033 0.000 2.273 70 V HA -0.016 4.104 4.120 0.000 0.000 0.242 70 V C 2.865 179.007 176.094 0.080 0.000 1.035 70 V CA 1.156 63.489 62.300 0.054 0.000 1.013 70 V CB -0.400 31.449 31.823 0.043 0.000 0.652 70 V HN 0.320 nan 8.190 nan 0.000 0.452 71 L N -0.384 120.871 121.223 0.052 0.000 2.079 71 L HA -0.216 4.124 4.340 0.000 0.000 0.210 71 L C 2.688 179.628 176.870 0.117 0.000 1.081 71 L CA 1.398 56.284 54.840 0.075 0.000 0.752 71 L CB -0.760 41.314 42.059 0.024 0.000 0.896 71 L HN 0.367 nan 8.230 nan 0.000 0.433 72 Q N 0.335 120.177 119.800 0.069 0.000 2.119 72 Q HA -0.155 4.185 4.340 0.000 0.000 0.201 72 Q C 2.350 178.393 176.000 0.072 0.000 0.972 72 Q CA 1.444 57.280 55.803 0.054 0.000 0.847 72 Q CB -0.061 28.691 28.738 0.023 0.000 0.903 72 Q HN 0.444 nan 8.270 nan 0.000 0.433 73 R N -1.015 119.537 120.500 0.087 0.000 2.115 73 R HA -0.138 4.202 4.340 0.000 0.000 0.230 73 R C 2.095 178.475 176.300 0.134 0.000 1.111 73 R CA 1.152 57.306 56.100 0.090 0.000 0.976 73 R CB -0.144 30.206 30.300 0.082 0.000 0.870 73 R HN 0.279 nan 8.270 nan 0.000 0.445 74 Y N 0.890 121.212 120.300 0.036 0.000 2.176 74 Y HA -0.151 4.399 4.550 0.000 0.000 0.291 74 Y C 2.407 178.337 175.900 0.050 0.000 1.122 74 Y CA 1.376 59.504 58.100 0.047 0.000 1.128 74 Y CB -0.108 38.384 38.460 0.053 0.000 1.005 74 Y HN -0.045 nan 8.280 nan 0.000 0.509 75 Q N 0.013 119.982 119.800 0.282 0.000 2.234 75 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 75 Q C 1.604 177.628 176.000 0.040 0.000 0.980 75 Q CA 1.939 57.828 55.803 0.143 0.000 0.869 75 Q CB -0.227 28.603 28.738 0.153 0.000 0.912 75 Q HN 0.602 nan 8.270 nan 0.000 0.436 76 D N -0.379 120.045 120.400 0.040 0.000 2.097 76 D HA -0.180 4.460 4.640 0.000 0.000 0.195 76 D C 1.729 178.057 176.300 0.046 0.000 0.989 76 D CA 0.786 54.797 54.000 0.017 0.000 0.827 76 D CB -0.041 40.769 40.800 0.016 0.000 0.966 76 D HN 0.216 nan 8.370 nan 0.000 0.456 77 L N 0.075 121.291 121.223 -0.012 0.000 2.027 77 L HA -0.084 4.256 4.340 0.000 0.000 0.206 77 L C 2.275 179.111 176.870 -0.058 0.000 1.074 77 L CA 1.453 56.272 54.840 -0.035 0.000 0.745 77 L CB -0.712 41.295 42.059 -0.086 0.000 0.898 77 L HN 0.239 nan 8.230 nan 0.000 0.433 78 C N -0.445 118.755 119.300 -0.167 0.000 2.401 78 C HA -0.252 4.208 4.460 0.000 0.000 0.276 78 C C 2.760 177.755 174.990 0.007 0.000 1.233 78 C CA 1.125 60.066 59.018 -0.130 0.000 1.753 78 C CB -1.527 26.108 27.740 -0.175 0.000 2.029 78 C HN 0.706 nan 8.230 nan 0.000 0.478 79 H N 1.786 120.829 119.070 -0.044 0.000 2.265 79 H HA -0.140 4.416 4.556 0.000 0.000 0.295 79 H C 1.934 177.293 175.328 0.052 0.000 1.084 79 H CA 2.279 58.329 56.048 0.003 0.000 1.261 79 H CB -0.640 29.119 29.762 -0.005 0.000 1.360 79 H HN 0.476 nan 8.280 nan 0.000 0.487 80 N N 0.635 119.389 118.700 0.090 0.000 2.005 80 N HA -0.164 4.576 4.740 0.000 0.000 0.199 80 N C 2.334 177.822 175.510 -0.037 0.000 1.054 80 N CA 1.709 54.777 53.050 0.030 0.000 0.864 80 N CB -0.807 37.751 38.487 0.118 0.000 1.063 80 N HN 0.199 nan 8.380 nan 0.000 0.428 81 V N 1.223 121.136 119.914 -0.002 0.000 2.250 81 V HA -0.300 3.820 4.120 0.000 0.000 0.250 81 V C 2.183 178.243 176.094 -0.057 0.000 1.060 81 V CA 2.003 64.293 62.300 -0.017 0.000 1.030 81 V CB -0.889 30.930 31.823 -0.008 0.000 0.643 81 V HN 0.333 nan 8.190 nan 0.000 0.445 82 Y N 0.132 120.343 120.300 -0.149 0.000 2.165 82 Y HA -0.320 4.230 4.550 0.000 0.000 0.286 82 Y C 2.555 178.328 175.900 -0.212 0.000 1.155 82 Y CA 2.039 60.042 58.100 -0.161 0.000 1.164 82 Y CB -0.525 37.852 38.460 -0.138 0.000 0.978 82 Y HN 0.296 nan 8.280 nan 0.000 0.513 83 C N 0.332 119.547 119.300 -0.142 0.000 2.446 83 C HA -0.187 4.273 4.460 0.000 0.000 0.277 83 C C 2.561 177.318 174.990 -0.388 0.000 1.275 83 C CA 1.324 60.200 59.018 -0.237 0.000 1.727 83 C CB -1.166 26.449 27.740 -0.209 0.000 2.010 83 C HN 0.623 nan 8.230 nan 0.000 0.486 84 Q N 0.859 120.444 119.800 -0.358 0.000 2.124 84 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 84 Q C 2.470 177.991 176.000 -0.799 0.000 0.977 84 Q CA 1.714 57.140 55.803 -0.629 0.000 0.850 84 Q CB -0.293 28.392 28.738 -0.089 0.000 0.901 84 Q HN 0.758 nan 8.270 nan 0.000 0.429 85 A N 1.149 123.662 122.820 -0.513 0.000 1.872 85 A HA -0.160 4.160 4.320 0.000 0.000 0.214 85 A C 1.913 179.187 177.584 -0.517 0.000 1.187 85 A CA 0.999 52.758 52.037 -0.463 0.000 0.614 85 A CB -0.269 18.522 19.000 -0.348 0.000 0.826 85 A HN 0.135 nan 8.150 nan 0.000 0.442 86 E N -0.059 119.794 120.200 -0.579 0.000 2.331 86 E HA -0.129 4.221 4.350 0.000 0.000 0.199 86 E C 1.863 178.219 176.600 -0.406 0.000 1.008 86 E CA 1.542 57.648 56.400 -0.490 0.000 0.843 86 E CB -0.458 28.936 29.700 -0.509 0.000 0.761 86 E HN 0.650 nan 8.360 nan 0.000 0.507 87 T N 0.525 114.742 114.554 -0.561 0.000 2.937 87 T HA 0.071 4.421 4.350 0.000 0.000 0.260 87 T C 2.087 176.509 174.700 -0.463 0.000 1.051 87 T CA 0.346 62.118 62.100 -0.546 0.000 1.141 87 T CB 0.050 68.366 68.868 -0.920 0.000 0.879 87 T HN 0.127 nan 8.240 nan 0.000 0.459 88 I N 1.019 121.245 120.570 -0.574 0.000 2.252 88 I HA -0.110 4.060 4.170 0.000 0.000 0.245 88 I C 2.820 178.838 176.117 -0.166 0.000 1.102 88 I CA 1.057 62.162 61.300 -0.325 0.000 1.385 88 I CB -0.388 37.424 38.000 -0.314 0.000 1.064 88 I HN 0.127 nan 8.210 nan 0.000 0.414 89 R N 1.136 121.511 120.500 -0.207 0.000 2.083 89 R HA -0.189 4.151 4.340 0.000 0.000 0.237 89 R C 2.361 178.602 176.300 -0.098 0.000 1.137 89 R CA 2.525 58.541 56.100 -0.141 0.000 0.951 89 R CB -0.440 29.753 30.300 -0.180 0.000 0.851 89 R HN 0.398 nan 8.270 nan 0.000 0.434 90 T N -0.258 114.226 114.554 -0.117 0.000 2.684 90 T HA -0.134 4.216 4.350 0.000 0.000 0.267 90 T C 1.992 176.687 174.700 -0.009 0.000 1.036 90 T CA 1.536 63.601 62.100 -0.059 0.000 1.148 90 T CB -0.646 68.188 68.868 -0.057 0.000 0.863 90 T HN 0.075 nan 8.240 nan 0.000 0.436 91 V N 1.418 121.331 119.914 -0.001 0.000 2.469 91 V HA -0.135 3.985 4.120 0.000 0.000 0.251 91 V C 2.482 178.622 176.094 0.077 0.000 1.064 91 V CA 1.439 63.778 62.300 0.064 0.000 1.066 91 V CB -0.695 31.192 31.823 0.107 0.000 0.667 91 V HN 0.517 nan 8.190 nan 0.000 0.461 92 I N 0.122 120.724 120.570 0.053 0.000 2.296 92 I HA -0.083 4.087 4.170 0.000 0.000 0.242 92 I C 2.652 178.784 176.117 0.026 0.000 1.087 92 I CA 1.151 62.482 61.300 0.052 0.000 1.393 92 I CB -0.685 37.339 38.000 0.040 0.000 1.093 92 I HN 0.246 nan 8.210 nan 0.000 0.421 93 A N 1.203 124.021 122.820 -0.004 0.000 2.084 93 A HA -0.178 4.142 4.320 0.000 0.000 0.221 93 A C 2.062 179.654 177.584 0.013 0.000 1.161 93 A CA 1.406 53.435 52.037 -0.014 0.000 0.653 93 A CB -0.640 18.341 19.000 -0.031 0.000 0.802 93 A HN 0.374 nan 8.150 nan 0.000 0.457 94 I N -1.447 119.144 120.570 0.034 0.000 3.111 94 I HA 0.002 4.172 4.170 0.000 0.000 0.272 94 I C 1.689 177.842 176.117 0.060 0.000 1.268 94 I CA 1.004 62.336 61.300 0.055 0.000 1.467 94 I CB -0.856 37.194 38.000 0.084 0.000 1.087 94 I HN 0.161 nan 8.210 nan 0.000 0.467 95 R N -0.098 120.437 120.500 0.058 0.000 2.468 95 R HA 0.345 4.685 4.340 0.000 0.000 0.280 95 R C 0.326 176.660 176.300 0.057 0.000 0.963 95 R CA -0.058 56.079 56.100 0.061 0.000 1.083 95 R CB 0.047 30.390 30.300 0.071 0.000 1.200 95 R HN 0.140 nan 8.270 nan 0.000 0.541 96 I N 3.875 124.478 120.570 0.054 0.000 2.421 96 I HA 0.106 4.276 4.170 0.000 0.000 0.291 96 I C -1.473 174.686 176.117 0.070 0.000 1.089 96 I CA -1.600 59.742 61.300 0.071 0.000 1.354 96 I CB 0.529 38.572 38.000 0.073 0.000 1.413 96 I HN -0.019 nan 8.210 nan 0.000 0.513 97 P HA -0.016 nan 4.420 nan 0.000 0.272 97 P C -0.259 177.082 177.300 0.069 0.000 1.254 97 P CA -0.462 62.673 63.100 0.058 0.000 0.795 97 P CB 0.538 32.265 31.700 0.045 0.000 1.022 98 E N 0.327 120.559 120.200 0.053 0.000 2.558 98 E HA -0.138 4.212 4.350 0.000 0.000 0.255 98 E C -0.094 176.548 176.600 0.070 0.000 0.968 98 E CA -0.039 56.397 56.400 0.060 0.000 0.939 98 E CB -0.088 29.632 29.700 0.034 0.000 0.921 98 E HN 0.398 nan 8.360 nan 0.000 0.477 99 H N 5.165 124.243 119.070 0.015 0.000 3.046 99 H HA 0.097 4.653 4.556 0.000 0.000 0.303 99 H C -0.426 174.903 175.328 0.001 0.000 1.002 99 H CA 0.874 56.928 56.048 0.010 0.000 1.460 99 H CB 0.298 30.067 29.762 0.011 0.000 1.493 99 H HN 0.573 nan 8.280 nan 0.000 0.559 100 K N 2.360 122.403 120.400 -0.594 0.000 2.580 100 K HA 0.264 4.584 4.320 0.000 0.000 0.288 100 K C -0.737 175.635 176.600 -0.380 0.000 1.041 100 K CA -1.013 54.992 56.287 -0.471 0.000 0.855 100 K CB 0.714 33.095 32.500 -0.198 0.000 1.543 100 K HN 0.325 nan 8.250 nan 0.000 0.388 101 E N 0.455 120.520 120.200 -0.225 0.000 2.405 101 E HA 0.205 4.555 4.350 0.000 0.000 0.214 101 E C -1.216 175.327 176.600 -0.096 0.000 1.101 101 E CA -0.000 56.314 56.400 -0.143 0.000 1.254 101 E CB 0.494 30.133 29.700 -0.102 0.000 1.240 101 E HN 0.370 nan 8.360 nan 0.000 0.439 102 E N -0.989 119.155 120.200 -0.093 0.000 2.458 102 E HA 0.236 4.586 4.350 0.000 0.000 0.278 102 E C -0.625 175.940 176.600 -0.059 0.000 1.004 102 E CA -0.886 55.474 56.400 -0.067 0.000 0.823 102 E CB 1.161 30.824 29.700 -0.062 0.000 1.396 102 E HN -0.099 nan 8.360 nan 0.000 0.463 103 D N 0.159 120.530 120.400 -0.048 0.000 3.044 103 D HA -0.198 4.442 4.640 0.000 0.000 0.223 103 D C 0.404 176.682 176.300 -0.036 0.000 1.191 103 D CA 0.666 54.643 54.000 -0.039 0.000 0.881 103 D CB -0.611 40.169 40.800 -0.032 0.000 1.115 103 D HN 0.317 nan 8.370 nan 0.000 0.408 104 N N -0.173 118.501 118.700 -0.043 0.000 2.627 104 N HA -0.020 4.720 4.740 0.000 0.000 0.196 104 N C 1.526 177.016 175.510 -0.033 0.000 1.268 104 N CA 0.334 53.359 53.050 -0.042 0.000 0.904 104 N CB 0.064 38.517 38.487 -0.057 0.000 1.016 104 N HN 0.483 nan 8.380 nan 0.000 0.448 105 L N -0.495 120.710 121.223 -0.030 0.000 2.044 105 L HA -0.032 4.308 4.340 0.000 0.000 0.205 105 L C 2.497 179.355 176.870 -0.019 0.000 1.075 105 L CA 1.332 56.156 54.840 -0.027 0.000 0.747 105 L CB -0.875 41.165 42.059 -0.032 0.000 0.903 105 L HN 0.159 nan 8.230 nan 0.000 0.435 106 G N 0.060 108.848 108.800 -0.019 0.000 2.421 106 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 106 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 106 G C 1.597 176.509 174.900 0.019 0.000 1.171 106 G CA 0.981 46.073 45.100 -0.012 0.000 0.775 106 G HN 0.187 nan 8.290 nan 0.000 0.543 107 V N 1.879 121.809 119.914 0.027 0.000 2.324 107 V HA -0.205 3.915 4.120 0.000 0.000 0.250 107 V C 3.335 179.489 176.094 0.100 0.000 1.060 107 V CA 2.064 64.409 62.300 0.074 0.000 1.042 107 V CB -1.252 30.596 31.823 0.041 0.000 0.650 107 V HN 0.484 nan 8.190 nan 0.000 0.450 108 A N 0.104 122.938 122.820 0.023 0.000 1.892 108 A HA -0.202 4.118 4.320 0.000 0.000 0.218 108 A C 2.440 180.071 177.584 0.078 0.000 1.188 108 A CA 2.422 54.469 52.037 0.017 0.000 0.631 108 A CB -0.910 18.084 19.000 -0.010 0.000 0.822 108 A HN 0.342 nan 8.150 nan 0.000 0.447 109 V N 0.129 120.076 119.914 0.055 0.000 2.252 109 V HA -0.405 3.715 4.120 0.000 0.000 0.249 109 V C 2.694 178.839 176.094 0.085 0.000 1.056 109 V CA 2.499 64.830 62.300 0.053 0.000 1.022 109 V CB -1.124 30.710 31.823 0.019 0.000 0.641 109 V HN 0.692 nan 8.190 nan 0.000 0.445 110 Q N -0.864 118.998 119.800 0.102 0.000 2.062 110 Q HA -0.305 4.035 4.340 0.000 0.000 0.209 110 Q C 2.201 178.254 176.000 0.089 0.000 0.996 110 Q CA 2.436 58.298 55.803 0.099 0.000 0.859 110 Q CB -0.404 28.402 28.738 0.113 0.000 0.920 110 Q HN 0.729 nan 8.270 nan 0.000 0.415 111 H N 0.070 119.155 119.070 0.026 0.000 2.321 111 H HA -0.085 4.471 4.556 0.000 0.000 0.300 111 H C 2.043 177.385 175.328 0.024 0.000 1.087 111 H CA 1.590 57.652 56.048 0.023 0.000 1.319 111 H CB -0.386 29.389 29.762 0.022 0.000 1.379 111 H HN 0.377 nan 8.280 nan 0.000 0.501 112 A N 0.209 123.118 122.820 0.148 0.000 1.883 112 A HA -0.175 4.145 4.320 0.000 0.000 0.217 112 A C 2.623 180.247 177.584 0.067 0.000 1.186 112 A CA 1.986 54.077 52.037 0.090 0.000 0.624 112 A CB -0.941 18.102 19.000 0.071 0.000 0.822 112 A HN 0.257 nan 8.150 nan 0.000 0.444 113 V N -0.044 119.911 119.914 0.067 0.000 2.343 113 V HA -0.245 3.875 4.120 0.000 0.000 0.247 113 V C 2.536 178.653 176.094 0.039 0.000 1.051 113 V CA 1.827 64.166 62.300 0.066 0.000 1.036 113 V CB -0.791 31.084 31.823 0.088 0.000 0.654 113 V HN 0.557 nan 8.190 nan 0.000 0.451 114 L N -0.526 120.703 121.223 0.010 0.000 2.046 114 L HA -0.221 4.119 4.340 0.000 0.000 0.208 114 L C 2.615 179.475 176.870 -0.016 0.000 1.077 114 L CA 1.749 56.571 54.840 -0.031 0.000 0.747 114 L CB -0.478 41.520 42.059 -0.102 0.000 0.896 114 L HN 0.285 nan 8.230 nan 0.000 0.432 115 K N -0.190 120.215 120.400 0.008 0.000 2.097 115 K HA -0.181 4.139 4.320 0.000 0.000 0.206 115 K C 2.035 178.649 176.600 0.023 0.000 1.049 115 K CA 1.297 57.596 56.287 0.020 0.000 0.933 115 K CB -0.089 32.435 32.500 0.039 0.000 0.717 115 K HN 0.286 nan 8.250 nan 0.000 0.442 116 I N 0.546 121.134 120.570 0.030 0.000 2.286 116 I HA -0.214 3.956 4.170 0.000 0.000 0.245 116 I C 1.856 177.988 176.117 0.025 0.000 1.104 116 I CA 1.120 62.441 61.300 0.036 0.000 1.397 116 I CB 0.101 38.130 38.000 0.048 0.000 1.072 116 I HN 0.145 nan 8.210 nan 0.000 0.417 117 I N 1.148 121.723 120.570 0.009 0.000 2.179 117 I HA -0.343 3.827 4.170 0.000 0.000 0.242 117 I C 2.228 178.328 176.117 -0.028 0.000 1.088 117 I CA 1.932 63.220 61.300 -0.020 0.000 1.357 117 I CB -0.581 37.391 38.000 -0.047 0.000 1.051 117 I HN 0.353 nan 8.210 nan 0.000 0.409 118 D N 1.129 121.515 120.400 -0.023 0.000 2.154 118 D HA -0.278 4.362 4.640 0.000 0.000 0.190 118 D C 2.017 178.322 176.300 0.008 0.000 1.003 118 D CA 1.893 55.884 54.000 -0.016 0.000 0.849 118 D CB -0.057 40.738 40.800 -0.009 0.000 0.942 118 D HN 0.332 nan 8.370 nan 0.000 0.446 119 E N -0.289 119.922 120.200 0.019 0.000 2.070 119 E HA -0.190 4.160 4.350 0.000 0.000 0.197 119 E C 2.408 179.030 176.600 0.037 0.000 1.004 119 E CA 0.622 57.041 56.400 0.032 0.000 0.805 119 E CB -0.260 29.466 29.700 0.045 0.000 0.744 119 E HN 0.373 nan 8.360 nan 0.000 0.451 120 L N 1.097 122.341 121.223 0.035 0.000 1.990 120 L HA -0.282 4.058 4.340 0.000 0.000 0.213 120 L C 2.350 179.247 176.870 0.045 0.000 1.072 120 L CA 1.624 56.487 54.840 0.038 0.000 0.755 120 L CB -0.305 41.762 42.059 0.014 0.000 0.889 120 L HN 0.220 nan 8.230 nan 0.000 0.432 121 E N -0.163 120.061 120.200 0.041 0.000 2.118 121 E HA -0.256 4.094 4.350 0.000 0.000 0.195 121 E C 2.149 178.830 176.600 0.134 0.000 0.992 121 E CA 1.450 57.927 56.400 0.128 0.000 0.804 121 E CB -0.156 29.599 29.700 0.091 0.000 0.741 121 E HN 0.572 nan 8.360 nan 0.000 0.458 122 I N 1.341 121.955 120.570 0.074 0.000 2.226 122 I HA -0.261 3.909 4.170 0.000 0.000 0.245 122 I C 2.281 178.415 176.117 0.028 0.000 1.100 122 I CA 0.949 62.278 61.300 0.047 0.000 1.374 122 I CB -0.287 37.730 38.000 0.028 0.000 1.057 122 I HN 0.009 nan 8.210 nan 0.000 0.413 123 K N 0.565 120.978 120.400 0.023 0.000 2.063 123 K HA -0.163 4.157 4.320 0.000 0.000 0.208 123 K C 2.015 178.629 176.600 0.022 0.000 1.048 123 K CA 2.048 58.335 56.287 0.001 0.000 0.928 123 K CB -0.932 31.568 32.500 0.000 0.000 0.713 123 K HN 0.470 nan 8.250 nan 0.000 0.442 124 T N -1.093 113.483 114.554 0.038 0.000 3.163 124 T HA 0.070 4.420 4.350 0.000 0.000 0.260 124 T C 1.603 176.307 174.700 0.006 0.000 1.156 124 T CA 0.420 62.534 62.100 0.023 0.000 1.072 124 T CB -0.130 68.763 68.868 0.041 0.000 0.937 124 T HN 0.079 nan 8.240 nan 0.000 0.528 125 L N -0.560 120.668 121.223 0.008 0.000 2.817 125 L HA 0.449 4.789 4.340 0.000 0.000 0.248 125 L C 2.465 179.338 176.870 0.004 0.000 1.133 125 L CA 0.204 55.034 54.840 -0.016 0.000 0.935 125 L CB 0.166 42.199 42.059 -0.044 0.000 1.266 125 L HN 0.398 nan 8.230 nan 0.000 0.535 126 G N -1.065 107.745 108.800 0.018 0.000 2.838 126 G HA2 -0.024 3.936 3.960 0.000 0.000 0.210 126 G HA3 -0.024 3.936 3.960 0.000 0.000 0.210 126 G C 1.196 176.120 174.900 0.040 0.000 1.153 126 G CA 0.480 45.589 45.100 0.015 0.000 0.778 126 G HN 0.265 nan 8.290 nan 0.000 0.539 127 S N -0.885 114.869 115.700 0.090 0.000 2.679 127 S HA 0.162 4.632 4.470 0.000 0.000 0.258 127 S C 1.831 176.596 174.600 0.274 0.000 1.068 127 S CA 0.208 58.510 58.200 0.170 0.000 1.115 127 S CB 0.838 64.179 63.200 0.235 0.000 1.078 127 S HN 0.343 nan 8.310 nan 0.000 0.603 128 G N 1.139 110.036 108.800 0.162 0.000 3.186 128 G HA2 0.090 4.050 3.960 0.000 0.000 0.214 128 G HA3 0.090 4.050 3.960 0.000 0.000 0.214 128 G C 0.620 175.574 174.900 0.090 0.000 1.222 128 G CA 0.298 45.468 45.100 0.115 0.000 0.921 128 G HN 0.247 nan 8.290 nan 0.000 0.504 129 E N -0.652 119.613 120.200 0.109 0.000 2.679 129 E HA 0.054 4.404 4.350 0.000 0.000 0.221 129 E C 1.492 178.145 176.600 0.088 0.000 0.928 129 E CA -0.121 56.322 56.400 0.071 0.000 1.296 129 E CB 0.249 29.972 29.700 0.038 0.000 1.235 129 E HN 0.325 nan 8.360 nan 0.000 0.622 130 K N 0.785 121.264 120.400 0.132 0.000 2.589 130 K HA -0.026 4.294 4.320 0.000 0.000 0.195 130 K C 1.835 178.503 176.600 0.112 0.000 1.040 130 K CA 0.680 57.067 56.287 0.168 0.000 0.950 130 K CB 0.097 32.716 32.500 0.198 0.000 0.781 130 K HN -0.117 nan 8.250 nan 0.000 0.486 131 S N -0.105 115.632 115.700 0.062 0.000 2.371 131 S HA -0.012 4.458 4.470 0.000 0.000 0.219 131 S C 1.955 176.533 174.600 -0.038 0.000 1.040 131 S CA 0.840 59.040 58.200 0.000 0.000 0.958 131 S CB -0.051 63.162 63.200 0.021 0.000 0.860 131 S HN 0.471 nan 8.310 nan 0.000 0.487 132 G N 0.105 108.898 108.800 -0.011 0.000 2.708 132 G HA2 -0.043 3.917 3.960 0.000 0.000 0.210 132 G HA3 -0.043 3.917 3.960 0.000 0.000 0.210 132 G C 1.227 176.109 174.900 -0.029 0.000 1.141 132 G CA 1.019 46.103 45.100 -0.025 0.000 0.788 132 G HN 0.557 nan 8.290 nan 0.000 0.531 133 S N -1.235 114.455 115.700 -0.016 0.000 2.589 133 S HA 0.245 4.715 4.470 0.000 0.000 0.235 133 S C 2.247 176.779 174.600 -0.112 0.000 1.051 133 S CA 1.056 59.264 58.200 0.013 0.000 0.978 133 S CB -0.062 63.211 63.200 0.122 0.000 0.929 133 S HN 0.301 nan 8.310 nan 0.000 0.523 134 G N 0.879 109.521 108.800 -0.262 0.000 2.408 134 G HA2 0.086 4.046 3.960 0.000 0.000 0.217 134 G HA3 0.086 4.046 3.960 0.000 0.000 0.217 134 G C 1.171 175.678 174.900 -0.654 0.000 1.150 134 G CA 0.836 45.449 45.100 -0.813 0.000 0.776 134 G HN 0.591 nan 8.290 nan 0.000 0.542 135 G N -0.196 108.406 108.800 -0.329 0.000 3.337 135 G HA2 0.412 4.372 3.960 0.000 0.000 0.246 135 G HA3 0.412 4.372 3.960 0.000 0.000 0.246 135 G C 1.352 176.146 174.900 -0.178 0.000 1.131 135 G CA 1.003 45.961 45.100 -0.236 0.000 0.773 135 G HN 0.525 nan 8.290 nan 0.000 0.544 136 A N 1.615 124.339 122.820 -0.160 0.000 2.072 136 A HA 0.236 4.556 4.320 0.000 0.000 0.216 136 A C 0.564 178.102 177.584 -0.077 0.000 1.156 136 A CA 1.036 53.016 52.037 -0.095 0.000 0.701 136 A CB -0.081 18.890 19.000 -0.048 0.000 0.816 136 A HN 0.332 nan 8.150 nan 0.000 0.458 137 P HA 0.055 nan 4.420 nan 0.000 0.252 137 P C 0.859 178.126 177.300 -0.055 0.000 1.211 137 P CA 1.013 64.096 63.100 -0.028 0.000 0.824 137 P CB 0.327 32.060 31.700 0.055 0.000 1.077 138 T N 0.600 115.092 114.554 -0.104 0.000 2.985 138 T HA 0.040 4.390 4.350 0.000 0.000 0.266 138 T C -0.645 173.986 174.700 -0.114 0.000 1.076 138 T CA 0.954 62.995 62.100 -0.098 0.000 1.135 138 T CB -1.774 67.020 68.868 -0.124 0.000 0.890 138 T HN 0.285 nan 8.240 nan 0.000 0.480 139 P HA 0.109 nan 4.420 nan 0.000 0.221 139 P C 1.316 178.437 177.300 -0.299 0.000 1.150 139 P CA 0.784 63.715 63.100 -0.281 0.000 0.800 139 P CB -0.154 31.377 31.700 -0.283 0.000 0.787 140 I N -0.721 119.763 120.570 -0.144 0.000 2.703 140 I HA 0.030 4.200 4.170 0.000 0.000 0.259 140 I C 2.633 178.755 176.117 0.010 0.000 1.151 140 I CA 1.225 62.493 61.300 -0.053 0.000 1.470 140 I CB -0.975 37.009 38.000 -0.027 0.000 1.112 140 I HN -0.059 nan 8.210 nan 0.000 0.437 141 G N 0.828 109.622 108.800 -0.010 0.000 2.408 141 G HA2 -0.088 3.872 3.960 0.000 0.000 0.215 141 G HA3 -0.088 3.872 3.960 0.000 0.000 0.215 141 G C 1.697 176.619 174.900 0.037 0.000 1.156 141 G CA 0.180 45.289 45.100 0.015 0.000 0.793 141 G HN 0.184 nan 8.290 nan 0.000 0.535 142 M N -0.596 119.022 119.600 0.030 0.000 2.492 142 M HA 0.236 4.716 4.480 0.000 0.000 0.262 142 M C 0.879 177.310 176.300 0.219 0.000 1.090 142 M CA 0.256 55.601 55.300 0.075 0.000 1.110 142 M CB 0.058 32.679 32.600 0.034 0.000 1.407 142 M HN 0.179 nan 8.290 nan 0.000 0.470 143 Y N 0.026 120.318 120.300 -0.013 0.000 2.314 143 Y HA 0.336 4.886 4.550 0.000 0.000 0.359 143 Y C 1.348 177.243 175.900 -0.008 0.000 1.360 143 Y CA -0.583 57.511 58.100 -0.010 0.000 1.697 143 Y CB 0.579 39.033 38.460 -0.010 0.000 1.630 143 Y HN 0.175 nan 8.280 nan 0.000 0.583 144 A N 0.441 123.334 122.820 0.122 0.000 2.832 144 A HA -0.255 4.065 4.320 0.000 0.000 0.280 144 A C 1.201 178.801 177.584 0.027 0.000 1.464 144 A CA 1.026 53.090 52.037 0.046 0.000 0.804 144 A CB -2.591 16.447 19.000 0.063 0.000 1.020 144 A HN 0.815 nan 8.150 nan 0.000 0.563 145 L N -2.753 118.473 121.223 0.006 0.000 2.349 145 L HA 0.076 4.416 4.340 0.000 0.000 0.220 145 L C 1.182 178.043 176.870 -0.014 0.000 1.130 145 L CA 1.853 56.694 54.840 0.002 0.000 0.791 145 L CB -0.149 41.895 42.059 -0.025 0.000 0.918 145 L HN 0.451 nan 8.230 nan 0.000 0.444 146 R N 1.548 122.032 120.500 -0.027 0.000 2.287 146 R HA 0.142 4.482 4.340 0.000 0.000 0.327 146 R C 0.363 176.656 176.300 -0.011 0.000 1.109 146 R CA -0.415 55.670 56.100 -0.023 0.000 1.013 146 R CB 0.377 30.656 30.300 -0.036 0.000 1.126 146 R HN 0.375 nan 8.270 nan 0.000 0.503 177 P HA -0.050 nan 4.420 nan 0.000 0.234 177 P C 1.430 178.729 177.300 -0.002 0.000 1.167 177 P CA 1.153 64.253 63.100 0.000 0.000 0.763 177 P CB -0.099 31.601 31.700 0.000 0.000 0.835 178 S N -0.824 114.875 115.700 -0.001 0.000 2.461 178 S HA -0.041 4.429 4.470 0.000 0.000 0.228 178 S C 1.953 176.552 174.600 -0.002 0.000 1.005 178 S CA 0.049 58.247 58.200 -0.003 0.000 0.942 178 S CB -1.398 61.800 63.200 -0.002 0.000 0.776 178 S HN 0.092 nan 8.310 nan 0.000 0.514 179 L N 0.460 121.685 121.223 0.002 0.000 2.093 179 L HA 0.102 4.442 4.340 0.000 0.000 0.208 179 L C 2.391 179.263 176.870 0.004 0.000 1.085 179 L CA 1.089 55.932 54.840 0.006 0.000 0.755 179 L CB -0.312 41.753 42.059 0.010 0.000 0.904 179 L HN 0.419 nan 8.230 nan 0.000 0.435 180 L N -0.332 120.892 121.223 0.001 0.000 2.046 180 L HA -0.217 4.123 4.340 0.000 0.000 0.208 180 L C 2.162 179.027 176.870 -0.009 0.000 1.077 180 L CA 1.828 56.667 54.840 -0.002 0.000 0.747 180 L CB -0.363 41.694 42.059 -0.003 0.000 0.896 180 L HN 0.197 nan 8.230 nan 0.000 0.432 181 L N -0.598 120.618 121.223 -0.013 0.000 2.201 181 L HA -0.143 4.197 4.340 0.000 0.000 0.212 181 L C 2.488 179.348 176.870 -0.016 0.000 1.105 181 L CA 1.279 56.106 54.840 -0.022 0.000 0.775 181 L CB -0.638 41.406 42.059 -0.025 0.000 0.913 181 L HN 0.436 nan 8.230 nan 0.000 0.440 182 E N 0.590 120.787 120.200 -0.006 0.000 2.274 182 E HA -0.169 4.181 4.350 0.000 0.000 0.194 182 E C 2.298 178.903 176.600 0.008 0.000 0.996 182 E CA 0.474 56.875 56.400 0.003 0.000 0.840 182 E CB 0.167 29.872 29.700 0.008 0.000 0.772 182 E HN 0.482 nan 8.360 nan 0.000 0.491 183 L N 0.210 121.434 121.223 0.002 0.000 2.209 183 L HA -0.028 4.312 4.340 0.000 0.000 0.207 183 L C 2.716 179.585 176.870 -0.003 0.000 1.094 183 L CA 0.526 55.367 54.840 0.002 0.000 0.790 183 L CB -0.136 41.922 42.059 -0.001 0.000 0.932 183 L HN 0.094 nan 8.230 nan 0.000 0.447 184 R N -0.662 119.830 120.500 -0.014 0.000 2.081 184 R HA -0.180 4.160 4.340 0.000 0.000 0.235 184 R C 2.234 178.524 176.300 -0.016 0.000 1.131 184 R CA 1.303 57.387 56.100 -0.026 0.000 0.960 184 R CB 0.053 30.321 30.300 -0.052 0.000 0.856 184 R HN 0.350 nan 8.270 nan 0.000 0.436 185 Q N 0.328 120.124 119.800 -0.008 0.000 2.049 185 Q HA -0.072 4.268 4.340 0.000 0.000 0.198 185 Q C 2.077 178.105 176.000 0.046 0.000 0.971 185 Q CA 0.847 56.653 55.803 0.005 0.000 0.833 185 Q CB -0.063 28.674 28.738 -0.002 0.000 0.896 185 Q HN 0.353 nan 8.270 nan 0.000 0.434 186 I N 1.894 122.506 120.570 0.069 0.000 2.657 186 I HA -0.229 3.941 4.170 0.000 0.000 0.261 186 I C 1.428 177.654 176.117 0.182 0.000 1.212 186 I CA 1.239 62.633 61.300 0.156 0.000 1.453 186 I CB -0.861 37.206 38.000 0.112 0.000 1.092 186 I HN 0.155 nan 8.210 nan 0.000 0.452 187 D N 0.623 121.072 120.400 0.081 0.000 2.202 187 D HA 0.042 4.682 4.640 0.000 0.000 0.214 187 D C 2.242 178.590 176.300 0.081 0.000 0.967 187 D CA 1.301 55.334 54.000 0.055 0.000 0.871 187 D CB 0.192 40.998 40.800 0.010 0.000 1.020 187 D HN 0.252 nan 8.370 nan 0.000 0.474 188 A N 1.132 123.981 122.820 0.049 0.000 1.929 188 A HA -0.153 4.167 4.320 0.000 0.000 0.216 188 A C 1.819 179.418 177.584 0.025 0.000 1.176 188 A CA 1.406 53.459 52.037 0.027 0.000 0.628 188 A CB -0.271 18.727 19.000 -0.003 0.000 0.816 188 A HN -0.004 nan 8.150 nan 0.000 0.444 189 D N -0.750 119.672 120.400 0.037 0.000 2.097 189 D HA -0.104 4.536 4.640 0.000 0.000 0.195 189 D C 1.401 177.661 176.300 -0.066 0.000 0.989 189 D CA 1.129 55.111 54.000 -0.030 0.000 0.827 189 D CB -0.382 40.391 40.800 -0.045 0.000 0.966 189 D HN 0.461 nan 8.370 nan 0.000 0.456 190 F N -0.131 119.784 119.950 -0.057 0.000 2.451 190 F HA -0.059 4.468 4.527 0.000 0.000 0.299 190 F C 2.139 177.887 175.800 -0.086 0.000 1.101 190 F CA 0.488 58.444 58.000 -0.073 0.000 1.436 190 F CB 0.074 39.034 39.000 -0.067 0.000 1.074 190 F HN -0.059 nan 8.300 nan 0.000 0.553 191 M N -1.348 118.302 119.600 0.083 0.000 2.476 191 M HA 0.031 4.511 4.480 0.000 0.000 0.262 191 M C 2.013 178.302 176.300 -0.019 0.000 1.111 191 M CA 0.763 56.081 55.300 0.030 0.000 1.127 191 M CB -0.877 31.744 32.600 0.035 0.000 1.376 191 M HN 0.205 nan 8.290 nan 0.000 0.465 192 L N 0.821 122.016 121.223 -0.048 0.000 2.095 192 L HA -0.058 4.282 4.340 0.000 0.000 0.204 192 L C 2.141 178.954 176.870 -0.094 0.000 1.080 192 L CA 1.667 56.459 54.840 -0.080 0.000 0.759 192 L CB -0.470 41.539 42.059 -0.084 0.000 0.914 192 L HN 0.035 nan 8.230 nan 0.000 0.439 193 K N -0.399 119.923 120.400 -0.131 0.000 2.152 193 K HA -0.093 4.227 4.320 0.000 0.000 0.206 193 K C 2.046 178.553 176.600 -0.154 0.000 1.048 193 K CA 1.538 57.729 56.287 -0.160 0.000 0.933 193 K CB -0.891 31.457 32.500 -0.253 0.000 0.721 193 K HN 0.321 nan 8.250 nan 0.000 0.447 194 V N 1.523 121.336 119.914 -0.168 0.000 2.283 194 V HA -0.222 3.898 4.120 0.000 0.000 0.243 194 V C 2.594 178.680 176.094 -0.013 0.000 1.039 194 V CA 1.996 64.165 62.300 -0.219 0.000 1.016 194 V CB -0.544 31.177 31.823 -0.170 0.000 0.650 194 V HN 0.422 nan 8.190 nan 0.000 0.449 195 E N 0.447 120.661 120.200 0.022 0.000 2.070 195 E HA -0.248 4.102 4.350 0.000 0.000 0.197 195 E C 2.197 178.842 176.600 0.074 0.000 1.004 195 E CA 1.879 58.333 56.400 0.090 0.000 0.805 195 E CB -0.236 29.407 29.700 -0.095 0.000 0.744 195 E HN 0.564 nan 8.360 nan 0.000 0.451 196 L N 0.339 121.571 121.223 0.016 0.000 2.027 196 L HA -0.110 4.230 4.340 0.000 0.000 0.206 196 L C 2.809 179.734 176.870 0.093 0.000 1.074 196 L CA 0.993 55.855 54.840 0.037 0.000 0.745 196 L CB -0.608 41.448 42.059 -0.004 0.000 0.898 196 L HN 0.272 nan 8.230 nan 0.000 0.433 197 A N -0.314 122.560 122.820 0.090 0.000 1.933 197 A HA -0.201 4.119 4.320 0.000 0.000 0.218 197 A C 2.358 180.082 177.584 0.234 0.000 1.175 197 A CA 2.346 54.481 52.037 0.163 0.000 0.628 197 A CB -0.885 18.246 19.000 0.219 0.000 0.814 197 A HN 0.385 nan 8.150 nan 0.000 0.444 198 T N -0.141 114.559 114.554 0.244 0.000 2.708 198 T HA -0.123 4.227 4.350 0.000 0.000 0.266 198 T C 2.045 176.846 174.700 0.168 0.000 1.037 198 T CA 1.973 64.208 62.100 0.225 0.000 1.146 198 T CB -0.565 68.437 68.868 0.223 0.000 0.865 198 T HN 0.593 nan 8.240 nan 0.000 0.435 199 T N 1.153 115.801 114.554 0.156 0.000 2.652 199 T HA -0.186 4.164 4.350 0.000 0.000 0.267 199 T C 1.819 176.588 174.700 0.115 0.000 1.039 199 T CA 1.352 63.525 62.100 0.121 0.000 1.153 199 T CB -0.511 68.419 68.868 0.104 0.000 0.863 199 T HN 0.447 nan 8.240 nan 0.000 0.428 200 H N 0.952 120.058 119.070 0.060 0.000 2.321 200 H HA -0.023 4.533 4.556 0.000 0.000 0.300 200 H C 2.406 177.764 175.328 0.050 0.000 1.087 200 H CA 1.440 57.517 56.048 0.049 0.000 1.319 200 H CB -0.635 29.154 29.762 0.046 0.000 1.379 200 H HN 0.201 nan 8.280 nan 0.000 0.501 201 L N 1.346 122.736 121.223 0.279 0.000 2.021 201 L HA -0.255 4.085 4.340 0.000 0.000 0.215 201 L C 2.958 179.888 176.870 0.100 0.000 1.074 201 L CA 2.527 57.482 54.840 0.191 0.000 0.760 201 L CB -1.132 41.011 42.059 0.141 0.000 0.889 201 L HN 0.471 nan 8.230 nan 0.000 0.433 202 S N -2.314 113.431 115.700 0.074 0.000 2.368 202 S HA -0.288 4.182 4.470 0.000 0.000 0.226 202 S C 1.926 176.535 174.600 0.014 0.000 1.044 202 S CA 2.017 60.242 58.200 0.040 0.000 1.062 202 S CB -1.466 61.757 63.200 0.038 0.000 0.931 202 S HN 0.585 nan 8.310 nan 0.000 0.440 203 T N 2.854 117.394 114.554 -0.023 0.000 2.607 203 T HA -0.098 4.252 4.350 0.000 0.000 0.267 203 T C 1.959 176.632 174.700 -0.044 0.000 1.049 203 T CA 1.819 63.877 62.100 -0.071 0.000 1.162 203 T CB -0.490 68.260 68.868 -0.195 0.000 0.863 203 T HN 0.231 nan 8.240 nan 0.000 0.424 204 M N 0.781 120.366 119.600 -0.025 0.000 2.089 204 M HA -0.128 4.352 4.480 0.000 0.000 0.257 204 M C 2.482 178.804 176.300 0.037 0.000 1.071 204 M CA 1.414 56.738 55.300 0.040 0.000 1.096 204 M CB -1.425 31.254 32.600 0.132 0.000 1.330 204 M HN 0.155 nan 8.290 nan 0.000 0.403 205 V N 0.043 119.978 119.914 0.036 0.000 2.233 205 V HA -0.321 3.799 4.120 0.000 0.000 0.247 205 V C 2.409 178.519 176.094 0.026 0.000 1.050 205 V CA 2.002 64.319 62.300 0.028 0.000 1.010 205 V CB -0.801 31.037 31.823 0.026 0.000 0.637 205 V HN 0.461 nan 8.190 nan 0.000 0.444 206 R N 0.263 120.775 120.500 0.021 0.000 2.103 206 R HA -0.208 4.132 4.340 0.000 0.000 0.242 206 R C 2.441 178.760 176.300 0.033 0.000 1.142 206 R CA 1.618 57.732 56.100 0.023 0.000 0.960 206 R CB -0.776 29.533 30.300 0.014 0.000 0.858 206 R HN 0.566 nan 8.270 nan 0.000 0.439 207 A N 0.832 123.668 122.820 0.027 0.000 1.865 207 A HA -0.151 4.169 4.320 0.000 0.000 0.217 207 A C 2.418 180.037 177.584 0.058 0.000 1.191 207 A CA 1.793 53.852 52.037 0.037 0.000 0.623 207 A CB -0.693 18.323 19.000 0.028 0.000 0.826 207 A HN 0.138 nan 8.150 nan 0.000 0.444 208 V N 0.895 120.842 119.914 0.056 0.000 2.407 208 V HA -0.268 3.852 4.120 0.000 0.000 0.248 208 V C 2.447 178.600 176.094 0.098 0.000 1.055 208 V CA 1.719 64.062 62.300 0.071 0.000 1.049 208 V CB -0.847 31.002 31.823 0.043 0.000 0.662 208 V HN 0.515 nan 8.190 nan 0.000 0.455 209 I N 1.045 121.660 120.570 0.074 0.000 2.099 209 I HA -0.278 3.892 4.170 0.000 0.000 0.239 209 I C 2.396 178.601 176.117 0.146 0.000 1.066 209 I CA 2.430 63.781 61.300 0.085 0.000 1.324 209 I CB -1.814 36.218 38.000 0.052 0.000 1.037 209 I HN 0.486 nan 8.210 nan 0.000 0.401 210 N N 1.405 120.173 118.700 0.114 0.000 2.011 210 N HA -0.224 4.516 4.740 0.000 0.000 0.199 210 N C 1.914 177.516 175.510 0.154 0.000 1.047 210 N CA 2.540 55.661 53.050 0.119 0.000 0.863 210 N CB -0.311 38.225 38.487 0.082 0.000 1.056 210 N HN 0.317 nan 8.380 nan 0.000 0.427 211 A N -0.793 122.110 122.820 0.139 0.000 1.915 211 A HA -0.260 4.060 4.320 0.000 0.000 0.220 211 A C 2.308 180.019 177.584 0.211 0.000 1.198 211 A CA 2.034 54.158 52.037 0.145 0.000 0.647 211 A CB -1.554 17.520 19.000 0.124 0.000 0.825 211 A HN 0.709 nan 8.150 nan 0.000 0.456 212 Y N 0.236 120.611 120.300 0.125 0.000 2.109 212 Y HA -0.112 4.438 4.550 0.000 0.000 0.285 212 Y C 2.047 178.106 175.900 0.266 0.000 1.131 212 Y CA 1.847 60.054 58.100 0.178 0.000 1.121 212 Y CB -0.379 38.165 38.460 0.140 0.000 0.987 212 Y HN 0.197 nan 8.280 nan 0.000 0.495 213 L N -0.373 121.113 121.223 0.438 0.000 2.197 213 L HA -0.294 4.046 4.340 0.000 0.000 0.215 213 L C 2.048 179.151 176.870 0.388 0.000 1.095 213 L CA 0.955 56.002 54.840 0.345 0.000 0.764 213 L CB -0.669 41.545 42.059 0.259 0.000 0.897 213 L HN 0.344 nan 8.230 nan 0.000 0.436 214 L N -0.861 120.515 121.223 0.255 0.000 2.071 214 L HA -0.069 4.271 4.340 0.000 0.000 0.201 214 L C 2.302 179.208 176.870 0.061 0.000 1.076 214 L CA 1.540 56.474 54.840 0.158 0.000 0.755 214 L CB -1.098 41.016 42.059 0.092 0.000 0.915 214 L HN 0.237 nan 8.230 nan 0.000 0.445 215 N N -0.638 118.081 118.700 0.031 0.000 2.081 215 N HA -0.210 4.530 4.740 0.000 0.000 0.191 215 N C 1.631 176.993 175.510 -0.248 0.000 1.053 215 N CA 1.580 54.575 53.050 -0.092 0.000 0.846 215 N CB -0.528 37.943 38.487 -0.028 0.000 1.032 215 N HN 0.557 nan 8.380 nan 0.000 0.431 216 W N 3.059 124.159 121.300 -0.333 0.000 1.985 216 W HA -0.478 4.182 4.660 -0.000 0.000 0.345 216 W C 1.422 177.764 176.519 -0.296 0.000 1.768 216 W CA 2.411 59.471 57.345 -0.474 0.000 2.024 216 W CB -1.534 27.414 29.460 -0.853 0.000 0.927 216 W HN 0.211 nan 8.180 nan 0.000 0.463 217 K N 1.511 121.247 120.400 -1.105 0.000 2.113 217 K HA -0.170 4.150 4.320 0.000 0.000 0.208 217 K C 2.039 178.385 176.600 -0.423 0.000 1.047 217 K CA 2.353 58.066 56.287 -0.957 0.000 0.928 217 K CB -0.725 30.997 32.500 -1.296 0.000 0.716 217 K HN 0.414 nan 8.250 nan 0.000 0.446 218 K N 0.455 120.648 120.400 -0.344 0.000 2.148 218 K HA -0.039 4.281 4.320 0.000 0.000 0.204 218 K C 2.090 178.634 176.600 -0.093 0.000 1.050 218 K CA 0.896 57.073 56.287 -0.183 0.000 0.942 218 K CB -0.145 32.267 32.500 -0.146 0.000 0.724 218 K HN -0.012 nan 8.250 nan 0.000 0.446 219 L N 0.499 121.683 121.223 -0.065 0.000 2.083 219 L HA -0.165 4.175 4.340 0.000 0.000 0.209 219 L C 1.943 178.840 176.870 0.044 0.000 1.083 219 L CA 1.614 56.466 54.840 0.020 0.000 0.752 219 L CB -0.331 41.770 42.059 0.070 0.000 0.899 219 L HN 0.118 nan 8.230 nan 0.000 0.433 220 I N -2.607 117.985 120.570 0.037 0.000 2.731 220 I HA -0.015 4.155 4.170 0.000 0.000 0.260 220 I C 1.167 177.294 176.117 0.017 0.000 1.138 220 I CA 0.594 61.931 61.300 0.061 0.000 1.461 220 I CB -0.175 37.890 38.000 0.108 0.000 1.128 220 I HN 0.085 nan 8.210 nan 0.000 0.438 221 Q N 2.347 122.125 119.800 -0.036 0.000 2.626 221 Q HA 0.270 4.610 4.340 0.000 0.000 0.239 221 Q C -1.853 174.116 176.000 -0.052 0.000 1.101 221 Q CA -1.397 54.378 55.803 -0.046 0.000 0.918 221 Q CB 1.345 30.034 28.738 -0.082 0.000 1.151 221 Q HN 0.213 nan 8.270 nan 0.000 0.531 222 P HA 0.097 nan 4.420 nan 0.000 0.251 222 P C 0.517 177.806 177.300 -0.018 0.000 1.223 222 P CA 0.268 63.357 63.100 -0.019 0.000 0.796 222 P CB 0.602 32.307 31.700 0.008 0.000 1.068 223 R N -1.811 118.680 120.500 -0.015 0.000 2.517 223 R HA 0.162 4.502 4.340 0.000 0.000 0.265 223 R C 0.738 177.032 176.300 -0.009 0.000 0.921 223 R CA 0.546 56.639 56.100 -0.010 0.000 1.054 223 R CB 0.254 30.555 30.300 0.002 0.000 1.340 223 R HN -0.029 nan 8.270 nan 0.000 0.551 224 T N -0.049 114.496 114.554 -0.014 0.000 13.608 224 T HA -0.323 4.027 4.350 0.000 0.000 0.419 224 T C 1.085 175.799 174.700 0.023 0.000 1.441 224 T CA 2.463 64.559 62.100 -0.008 0.000 2.350 224 T CB -1.506 67.351 68.868 -0.018 0.000 2.789 224 T HN 0.558 nan 8.240 nan 0.000 0.511 225 G N 0.055 108.879 108.800 0.041 0.000 2.143 225 G HA2 -0.256 3.704 3.960 0.000 0.000 0.249 225 G HA3 -0.256 3.704 3.960 0.000 0.000 0.249 225 G C 0.693 175.718 174.900 0.208 0.000 0.981 225 G CA 1.448 46.618 45.100 0.116 0.000 0.665 225 G HN 1.814 nan 8.290 nan 0.000 0.528 226 T N -1.488 113.135 114.554 0.115 0.000 3.100 226 T HA 0.167 4.517 4.350 0.000 0.000 0.253 226 T C 1.571 176.343 174.700 0.120 0.000 1.118 226 T CA 1.185 63.355 62.100 0.117 0.000 1.058 226 T CB -0.233 68.660 68.868 0.042 0.000 0.953 226 T HN 0.487 nan 8.240 nan 0.000 0.515 227 D N 0.282 120.718 120.400 0.059 0.000 2.407 227 D HA -0.125 4.515 4.640 0.000 0.000 0.234 227 D C 0.809 177.052 176.300 -0.096 0.000 1.029 227 D CA 0.432 54.408 54.000 -0.041 0.000 0.937 227 D CB -0.836 39.904 40.800 -0.100 0.000 0.882 227 D HN 0.519 nan 8.370 nan 0.000 0.531 228 H N -0.327 118.734 119.070 -0.014 0.000 2.572 228 H HA 0.157 4.713 4.556 -0.000 0.000 0.278 228 H C 1.009 176.330 175.328 -0.011 0.000 1.050 228 H CA 0.248 56.288 56.048 -0.012 0.000 1.168 228 H CB 0.082 29.837 29.762 -0.011 0.000 1.316 228 H HN 0.142 nan 8.280 nan 0.000 0.610 229 M N -0.161 119.474 119.600 0.058 0.000 2.618 229 M HA 0.000 4.480 4.480 0.000 0.000 0.240 229 M C 1.154 177.460 176.300 0.010 0.000 1.123 229 M CA 0.396 55.715 55.300 0.032 0.000 1.060 229 M CB 0.033 32.643 32.600 0.017 0.000 1.535 229 M HN 0.208 nan 8.290 nan 0.000 0.507 230 V N -2.117 117.795 119.914 -0.004 0.000 3.431 230 V HA 0.086 4.206 4.120 0.000 0.000 0.253 230 V C 1.232 177.322 176.094 -0.006 0.000 1.184 230 V CA 0.389 62.678 62.300 -0.017 0.000 1.104 230 V CB 0.029 31.826 31.823 -0.044 0.000 0.799 230 V HN 0.229 nan 8.190 nan 0.000 0.462 231 S N 0.000 115.708 115.700 0.013 0.000 2.498 231 S HA 0.000 4.470 4.470 0.000 0.000 0.327 231 S CA 0.000 58.216 58.200 0.026 0.000 1.107 231 S CB 0.000 63.230 63.200 0.051 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517