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 1yar_1_U DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGSDHMVS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.607 176.600 0.012 0.000 0.988 4 K CA 0.000 56.293 56.287 0.010 0.000 0.838 4 K CB 0.000 32.505 32.500 0.009 0.000 1.064 5 R N 0.179 120.686 120.500 0.011 0.000 2.075 5 R HA -0.079 4.261 4.340 -0.001 0.000 0.232 5 R C 2.138 178.447 176.300 0.014 0.000 1.126 5 R CA 1.981 58.089 56.100 0.013 0.000 0.963 5 R CB -0.547 29.760 30.300 0.012 0.000 0.858 5 R HN 0.696 nan 8.270 nan 0.000 0.435 6 A N 1.352 124.180 122.820 0.013 0.000 1.933 6 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 6 A C 2.354 179.947 177.584 0.016 0.000 1.175 6 A CA 1.679 53.724 52.037 0.014 0.000 0.628 6 A CB -0.578 18.429 19.000 0.011 0.000 0.814 6 A HN 0.402 nan 8.150 nan 0.000 0.444 7 A N -0.401 122.428 122.820 0.015 0.000 1.930 7 A HA 0.053 4.372 4.320 -0.001 0.000 0.217 7 A C 2.141 179.737 177.584 0.020 0.000 1.175 7 A CA 1.287 53.334 52.037 0.016 0.000 0.627 7 A CB -0.499 18.510 19.000 0.014 0.000 0.815 7 A HN 0.461 nan 8.150 nan 0.000 0.443 8 L N -0.535 120.700 121.223 0.020 0.000 2.017 8 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 8 L C 2.473 179.360 176.870 0.029 0.000 1.073 8 L CA 1.354 56.208 54.840 0.024 0.000 0.745 8 L CB -0.500 41.572 42.059 0.021 0.000 0.894 8 L HN 0.373 nan 8.230 nan 0.000 0.432 9 I N -0.712 119.874 120.570 0.026 0.000 2.226 9 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 9 I C 2.654 178.792 176.117 0.035 0.000 1.100 9 I CA 1.046 62.364 61.300 0.029 0.000 1.374 9 I CB -0.214 37.801 38.000 0.025 0.000 1.057 9 I HN 0.298 nan 8.210 nan 0.000 0.413 10 Q N 1.183 121.001 119.800 0.030 0.000 2.124 10 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 10 Q C 1.891 177.913 176.000 0.037 0.000 0.977 10 Q CA 1.722 57.543 55.803 0.030 0.000 0.850 10 Q CB -0.186 28.566 28.738 0.023 0.000 0.901 10 Q HN 0.411 nan 8.270 nan 0.000 0.429 11 N N -0.309 118.413 118.700 0.037 0.000 2.084 11 N HA -0.133 4.607 4.740 -0.001 0.000 0.190 11 N C 1.655 177.204 175.510 0.065 0.000 1.030 11 N CA 1.084 54.159 53.050 0.042 0.000 0.849 11 N CB -0.407 38.102 38.487 0.037 0.000 1.012 11 N HN 0.258 nan 8.380 nan 0.000 0.423 12 L N 0.867 122.135 121.223 0.074 0.000 1.971 12 L HA -0.186 4.153 4.340 -0.001 0.000 0.215 12 L C 2.429 179.382 176.870 0.139 0.000 1.072 12 L CA 1.485 56.390 54.840 0.108 0.000 0.758 12 L CB -0.258 41.845 42.059 0.072 0.000 0.889 12 L HN 0.198 nan 8.230 nan 0.000 0.433 13 R N -0.513 120.044 120.500 0.095 0.000 2.115 13 R HA -0.131 4.208 4.340 -0.001 0.000 0.230 13 R C 1.793 178.144 176.300 0.085 0.000 1.111 13 R CA 1.187 57.344 56.100 0.095 0.000 0.976 13 R CB -0.272 30.067 30.300 0.065 0.000 0.870 13 R HN 0.398 nan 8.270 nan 0.000 0.445 14 D N -0.003 120.433 120.400 0.059 0.000 2.219 14 D HA -0.062 4.577 4.640 -0.001 0.000 0.205 14 D C 1.696 178.000 176.300 0.005 0.000 0.970 14 D CA 1.101 55.119 54.000 0.030 0.000 0.851 14 D CB 0.044 40.855 40.800 0.019 0.000 0.943 14 D HN 0.052 nan 8.370 nan 0.000 0.488 15 S N -0.566 115.147 115.700 0.022 0.000 2.377 15 S HA -0.072 4.397 4.470 -0.001 0.000 0.223 15 S C 0.394 174.832 174.600 -0.270 0.000 1.030 15 S CA 0.534 58.676 58.200 -0.095 0.000 0.970 15 S CB -0.002 63.186 63.200 -0.020 0.000 0.830 15 S HN 0.254 nan 8.310 nan 0.000 0.473 16 Y N 2.444 122.751 120.300 0.011 0.000 2.712 16 Y HA 0.357 4.906 4.550 -0.001 0.000 0.328 16 Y C 0.728 176.641 175.900 0.021 0.000 0.995 16 Y CA -0.945 57.161 58.100 0.011 0.000 1.283 16 Y CB 0.418 38.886 38.460 0.013 0.000 1.092 16 Y HN 0.101 nan 8.280 nan 0.000 0.519 17 T N -2.837 111.767 114.554 0.083 0.000 2.910 17 T HA 0.183 4.533 4.350 -0.001 0.000 0.279 17 T C 1.164 175.924 174.700 0.099 0.000 0.989 17 T CA -0.724 61.425 62.100 0.081 0.000 0.968 17 T CB 1.502 70.391 68.868 0.036 0.000 1.135 17 T HN 0.463 nan 8.240 nan 0.000 0.562 18 E N 0.289 120.554 120.200 0.108 0.000 2.160 18 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 18 E C 1.898 178.554 176.600 0.092 0.000 0.991 18 E CA 1.659 58.142 56.400 0.139 0.000 0.810 18 E CB -0.759 29.020 29.700 0.132 0.000 0.742 18 E HN 0.794 nan 8.360 nan 0.000 0.466 19 T N 0.337 114.916 114.554 0.042 0.000 2.788 19 T HA -0.105 4.244 4.350 -0.001 0.000 0.268 19 T C 2.041 176.756 174.700 0.024 0.000 1.044 19 T CA 1.451 63.578 62.100 0.045 0.000 1.139 19 T CB -0.180 68.694 68.868 0.011 0.000 0.867 19 T HN 0.126 nan 8.240 nan 0.000 0.454 20 S N 1.913 117.612 115.700 -0.002 0.000 2.368 20 S HA -0.138 4.332 4.470 -0.001 0.000 0.225 20 S C 2.551 177.102 174.600 -0.082 0.000 1.030 20 S CA 1.490 59.664 58.200 -0.043 0.000 0.999 20 S CB -0.445 62.744 63.200 -0.019 0.000 0.844 20 S HN 0.756 nan 8.310 nan 0.000 0.459 21 S N 1.443 117.115 115.700 -0.046 0.000 2.377 21 S HA 0.004 4.473 4.470 -0.001 0.000 0.223 21 S C 1.635 175.990 174.600 -0.409 0.000 1.030 21 S CA 0.551 58.628 58.200 -0.205 0.000 0.970 21 S CB -0.795 62.378 63.200 -0.045 0.000 0.830 21 S HN 0.395 nan 8.310 nan 0.000 0.473 22 F N 3.413 123.148 119.950 -0.358 0.000 2.126 22 F HA 0.018 4.544 4.527 -0.001 0.000 0.299 22 F C 2.532 178.133 175.800 -0.331 0.000 1.096 22 F CA 0.597 58.379 58.000 -0.364 0.000 1.255 22 F CB -1.005 37.864 39.000 -0.219 0.000 0.997 22 F HN 0.276 nan 8.300 nan 0.000 0.479 23 A N -0.408 122.214 122.820 -0.331 0.000 1.933 23 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 23 A C 2.371 179.684 177.584 -0.451 0.000 1.175 23 A CA 1.885 53.694 52.037 -0.380 0.000 0.628 23 A CB -1.351 17.523 19.000 -0.211 0.000 0.814 23 A HN 0.263 nan 8.150 nan 0.000 0.444 24 V N 0.605 120.216 119.914 -0.505 0.000 2.261 24 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 24 V C 2.452 178.020 176.094 -0.876 0.000 1.047 24 V CA 1.861 63.734 62.300 -0.711 0.000 1.015 24 V CB -0.634 30.687 31.823 -0.837 0.000 0.642 24 V HN 0.525 nan 8.190 nan 0.000 0.446 25 I N 0.065 120.140 120.570 -0.825 0.000 2.208 25 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 25 I C 2.530 178.407 176.117 -0.401 0.000 1.097 25 I CA 1.681 62.630 61.300 -0.585 0.000 1.363 25 I CB -1.296 36.392 38.000 -0.521 0.000 1.051 25 I HN 0.494 nan 8.210 nan 0.000 0.413 26 E N 0.332 120.175 120.200 -0.595 0.000 2.085 26 E HA -0.283 4.066 4.350 -0.001 0.000 0.194 26 E C 2.051 178.508 176.600 -0.238 0.000 0.994 26 E CA 1.520 57.638 56.400 -0.471 0.000 0.801 26 E CB -0.075 29.250 29.700 -0.626 0.000 0.743 26 E HN 0.393 nan 8.360 nan 0.000 0.453 27 E N 0.435 120.498 120.200 -0.228 0.000 2.077 27 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 27 E C 1.611 178.269 176.600 0.098 0.000 0.989 27 E CA 1.235 57.589 56.400 -0.077 0.000 0.800 27 E CB -0.309 29.338 29.700 -0.087 0.000 0.746 27 E HN 0.268 nan 8.360 nan 0.000 0.452 28 W N 0.742 121.961 121.300 -0.135 0.000 2.358 28 W HA 0.047 4.706 4.660 -0.001 0.000 0.303 28 W C 2.458 178.929 176.519 -0.081 0.000 1.208 28 W CA 1.331 58.617 57.345 -0.099 0.000 1.274 28 W CB -1.296 28.105 29.460 -0.099 0.000 1.138 28 W HN 0.283 nan 8.180 nan 0.000 0.515 29 A N -0.578 122.323 122.820 0.135 0.000 2.067 29 A HA 0.195 4.514 4.320 -0.001 0.000 0.219 29 A C 1.987 179.590 177.584 0.031 0.000 1.158 29 A CA 2.122 54.197 52.037 0.064 0.000 0.661 29 A CB -0.612 18.403 19.000 0.024 0.000 0.801 29 A HN 0.118 nan 8.150 nan 0.000 0.452 30 A N -1.213 121.619 122.820 0.020 0.000 2.417 30 A HA 0.493 4.812 4.320 -0.001 0.000 0.224 30 A C 2.260 179.851 177.584 0.012 0.000 2.273 30 A CA 0.939 52.979 52.037 0.005 0.000 1.018 30 A CB -1.239 17.752 19.000 -0.016 0.000 1.400 30 A HN 0.617 nan 8.150 nan 0.000 0.580 31 G N -0.708 108.098 108.800 0.011 0.000 2.440 31 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.218 31 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.218 31 G C 1.476 176.385 174.900 0.015 0.000 1.154 31 G CA 1.965 47.072 45.100 0.011 0.000 0.767 31 G HN 0.458 nan 8.290 nan 0.000 0.552 32 T N 1.261 115.837 114.554 0.037 0.000 2.737 32 T HA -0.018 4.331 4.350 -0.001 0.000 0.265 32 T C 2.452 177.128 174.700 -0.039 0.000 1.038 32 T CA 0.946 63.047 62.100 0.001 0.000 1.144 32 T CB -0.228 68.645 68.868 0.008 0.000 0.866 32 T HN 0.138 nan 8.240 nan 0.000 0.434 33 L N 0.766 121.972 121.223 -0.028 0.000 2.046 33 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 33 L C 2.922 179.781 176.870 -0.019 0.000 1.077 33 L CA 1.376 56.195 54.840 -0.036 0.000 0.747 33 L CB -0.525 41.522 42.059 -0.020 0.000 0.896 33 L HN 0.317 nan 8.230 nan 0.000 0.432 34 Q N 0.043 119.838 119.800 -0.008 0.000 2.096 34 Q HA -0.291 4.048 4.340 -0.001 0.000 0.204 34 Q C 2.102 178.100 176.000 -0.004 0.000 0.982 34 Q CA 1.976 57.777 55.803 -0.004 0.000 0.850 34 Q CB 0.062 28.800 28.738 -0.001 0.000 0.901 34 Q HN 0.330 nan 8.270 nan 0.000 0.422 35 E N 0.618 120.814 120.200 -0.005 0.000 2.077 35 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 35 E C 1.716 178.319 176.600 0.005 0.000 0.989 35 E CA 1.527 57.926 56.400 -0.001 0.000 0.800 35 E CB -0.374 29.322 29.700 -0.006 0.000 0.746 35 E HN 0.514 nan 8.360 nan 0.000 0.452 36 I N 0.428 120.994 120.570 -0.006 0.000 2.163 36 I HA -0.271 3.899 4.170 -0.001 0.000 0.243 36 I C 2.471 178.598 176.117 0.016 0.000 1.085 36 I CA 1.680 62.987 61.300 0.012 0.000 1.347 36 I CB -0.370 37.620 38.000 -0.017 0.000 1.044 36 I HN 0.199 nan 8.210 nan 0.000 0.408 37 E N 1.350 121.551 120.200 0.002 0.000 2.085 37 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 37 E C 2.162 178.764 176.600 0.004 0.000 0.994 37 E CA 1.712 58.111 56.400 -0.000 0.000 0.801 37 E CB -0.528 29.169 29.700 -0.004 0.000 0.743 37 E HN 0.430 nan 8.360 nan 0.000 0.453 38 G N 0.646 109.451 108.800 0.007 0.000 2.440 38 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 38 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 38 G C 1.680 176.588 174.900 0.015 0.000 1.154 38 G CA 1.119 46.225 45.100 0.010 0.000 0.767 38 G HN 0.342 nan 8.290 nan 0.000 0.552 39 I N 1.417 122.004 120.570 0.027 0.000 2.226 39 I HA -0.165 4.004 4.170 -0.001 0.000 0.245 39 I C 3.304 179.427 176.117 0.010 0.000 1.100 39 I CA 0.925 62.248 61.300 0.040 0.000 1.374 39 I CB -0.264 37.796 38.000 0.099 0.000 1.057 39 I HN 0.242 nan 8.210 nan 0.000 0.413 40 A N 0.959 123.779 122.820 0.000 0.000 1.883 40 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 40 A C 2.312 179.882 177.584 -0.023 0.000 1.186 40 A CA 1.635 53.656 52.037 -0.026 0.000 0.624 40 A CB -0.390 18.596 19.000 -0.024 0.000 0.822 40 A HN 0.224 nan 8.150 nan 0.000 0.444 41 K N -0.118 120.276 120.400 -0.010 0.000 2.097 41 K HA -0.031 4.289 4.320 -0.001 0.000 0.206 41 K C 2.235 178.836 176.600 0.001 0.000 1.049 41 K CA 1.312 57.596 56.287 -0.005 0.000 0.933 41 K CB -0.827 31.672 32.500 -0.001 0.000 0.717 41 K HN 0.472 nan 8.250 nan 0.000 0.442 42 A N 1.571 124.393 122.820 0.004 0.000 1.898 42 A HA -0.044 4.275 4.320 -0.001 0.000 0.216 42 A C 2.448 180.036 177.584 0.007 0.000 1.181 42 A CA 1.915 53.957 52.037 0.008 0.000 0.620 42 A CB -0.567 18.440 19.000 0.011 0.000 0.819 42 A HN 0.289 nan 8.150 nan 0.000 0.442 43 A N -0.016 122.801 122.820 -0.006 0.000 1.877 43 A HA 0.141 4.460 4.320 -0.001 0.000 0.216 43 A C 2.518 180.113 177.584 0.018 0.000 1.186 43 A CA 2.160 54.191 52.037 -0.010 0.000 0.620 43 A CB -1.065 17.902 19.000 -0.055 0.000 0.822 43 A HN 1.062 nan 8.150 nan 0.000 0.443 44 A N -0.199 122.621 122.820 0.000 0.000 1.902 44 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 44 A C 1.971 179.594 177.584 0.064 0.000 1.181 44 A CA 2.221 54.268 52.037 0.016 0.000 0.623 44 A CB -0.524 18.467 19.000 -0.015 0.000 0.818 44 A HN 0.599 nan 8.150 nan 0.000 0.443 45 E N 0.431 120.656 120.200 0.041 0.000 2.058 45 E HA -0.104 4.246 4.350 -0.001 0.000 0.194 45 E C 1.987 178.618 176.600 0.052 0.000 0.997 45 E CA 1.881 58.306 56.400 0.041 0.000 0.801 45 E CB -0.533 29.182 29.700 0.025 0.000 0.746 45 E HN 0.455 nan 8.360 nan 0.000 0.450 46 A N 0.530 123.381 122.820 0.052 0.000 1.933 46 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 46 A C 2.337 179.964 177.584 0.072 0.000 1.175 46 A CA 1.780 53.847 52.037 0.050 0.000 0.628 46 A CB -1.087 17.934 19.000 0.035 0.000 0.814 46 A HN 0.584 nan 8.150 nan 0.000 0.444 47 H N -0.205 118.866 119.070 0.002 0.000 2.352 47 H HA -0.143 4.413 4.556 -0.001 0.000 0.299 47 H C 2.290 177.625 175.328 0.011 0.000 1.097 47 H CA 1.860 57.911 56.048 0.004 0.000 1.311 47 H CB -0.378 29.377 29.762 -0.011 0.000 1.377 47 H HN 0.432 nan 8.280 nan 0.000 0.504 48 G N 0.138 108.990 108.800 0.087 0.000 2.422 48 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.218 48 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.218 48 G C 1.949 176.845 174.900 -0.006 0.000 1.146 48 G CA 0.977 46.099 45.100 0.037 0.000 0.769 48 G HN 0.352 nan 8.290 nan 0.000 0.547 49 V N 1.056 120.974 119.914 0.007 0.000 2.358 49 V HA -0.131 3.988 4.120 -0.001 0.000 0.246 49 V C 2.773 178.876 176.094 0.016 0.000 1.047 49 V CA 1.503 63.812 62.300 0.015 0.000 1.035 49 V CB -0.350 31.489 31.823 0.026 0.000 0.658 49 V HN 0.391 nan 8.190 nan 0.000 0.452 50 I N -0.239 120.326 120.570 -0.009 0.000 2.202 50 I HA -0.229 3.940 4.170 -0.001 0.000 0.242 50 I C 2.721 178.799 176.117 -0.064 0.000 1.091 50 I CA 1.672 62.975 61.300 0.005 0.000 1.368 50 I CB -0.490 37.487 38.000 -0.039 0.000 1.058 50 I HN 0.185 nan 8.210 nan 0.000 0.410 51 R N 1.129 121.529 120.500 -0.166 0.000 2.127 51 R HA -0.187 4.152 4.340 -0.001 0.000 0.238 51 R C 1.430 177.697 176.300 -0.055 0.000 1.134 51 R CA 1.677 57.688 56.100 -0.149 0.000 0.975 51 R CB -0.185 30.017 30.300 -0.164 0.000 0.865 51 R HN 0.317 nan 8.270 nan 0.000 0.447 52 N N 0.119 118.805 118.700 -0.022 0.000 2.461 52 N HA 0.032 4.772 4.740 -0.001 0.000 0.188 52 N C -0.727 174.804 175.510 0.034 0.000 1.134 52 N CA 0.294 53.348 53.050 0.007 0.000 0.878 52 N CB 0.586 39.079 38.487 0.009 0.000 0.972 52 N HN 0.042 nan 8.380 nan 0.000 0.456 53 S N -0.634 115.107 115.700 0.068 0.000 2.565 53 S HA 0.405 4.875 4.470 -0.001 0.000 0.290 53 S C 0.042 174.744 174.600 0.170 0.000 1.150 53 S CA -0.588 57.696 58.200 0.140 0.000 1.058 53 S CB 1.876 65.240 63.200 0.273 0.000 1.032 53 S HN -0.001 nan 8.310 nan 0.000 0.510 54 T N 3.315 117.964 114.554 0.159 0.000 2.749 54 T HA 0.379 4.728 4.350 -0.001 0.000 0.287 54 T C -0.923 173.927 174.700 0.249 0.000 0.970 54 T CA -0.222 61.977 62.100 0.164 0.000 0.980 54 T CB 0.027 68.943 68.868 0.080 0.000 0.924 54 T HN 0.366 nan 8.240 nan 0.000 0.456 55 Y N 1.771 122.069 120.300 -0.003 0.000 2.299 55 Y HA 0.612 5.161 4.550 -0.001 0.000 0.326 55 Y C 0.964 176.863 175.900 -0.001 0.000 1.164 55 Y CA -0.456 57.643 58.100 -0.001 0.000 1.234 55 Y CB 1.106 39.567 38.460 0.001 0.000 1.219 55 Y HN 0.825 nan 8.280 nan 0.000 0.497 56 G N 1.610 110.442 108.800 0.054 0.000 3.176 56 G HA2 0.267 4.227 3.960 -0.001 0.000 0.272 56 G HA3 0.267 4.227 3.960 -0.001 0.000 0.272 56 G C 0.402 175.309 174.900 0.011 0.000 1.349 56 G CA -0.835 44.285 45.100 0.034 0.000 0.953 56 G HN 0.553 nan 8.290 nan 0.000 0.559 57 R N -0.786 119.716 120.500 0.003 0.000 2.120 57 R HA -0.047 4.292 4.340 -0.001 0.000 0.234 57 R C 2.512 178.795 176.300 -0.027 0.000 1.123 57 R CA 1.827 57.925 56.100 -0.003 0.000 0.975 57 R CB -0.458 29.841 30.300 -0.003 0.000 0.866 57 R HN 0.463 nan 8.270 nan 0.000 0.446 58 A N 0.545 123.337 122.820 -0.047 0.000 1.978 58 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 58 A C 1.917 179.439 177.584 -0.103 0.000 1.170 58 A CA 1.346 53.343 52.037 -0.067 0.000 0.636 58 A CB -0.282 18.675 19.000 -0.072 0.000 0.810 58 A HN 0.359 nan 8.150 nan 0.000 0.448 59 Q N -0.635 119.069 119.800 -0.159 0.000 2.291 59 Q HA 0.151 4.490 4.340 -0.001 0.000 0.205 59 Q C 2.024 177.972 176.000 -0.086 0.000 0.970 59 Q CA 1.273 56.935 55.803 -0.235 0.000 0.876 59 Q CB -0.507 27.867 28.738 -0.607 0.000 0.935 59 Q HN 0.664 nan 8.270 nan 0.000 0.455 60 A N 0.017 122.816 122.820 -0.035 0.000 2.169 60 A HA -0.059 4.261 4.320 -0.001 0.000 0.212 60 A C 1.526 179.094 177.584 -0.026 0.000 1.153 60 A CA 0.644 52.674 52.037 -0.012 0.000 0.756 60 A CB -0.010 18.992 19.000 0.004 0.000 0.813 60 A HN 0.302 nan 8.150 nan 0.000 0.471 61 E N -0.770 119.409 120.200 -0.036 0.000 2.318 61 E HA 0.059 4.409 4.350 -0.001 0.000 0.193 61 E C 0.568 177.150 176.600 -0.032 0.000 0.998 61 E CA 0.392 56.773 56.400 -0.032 0.000 0.859 61 E CB 0.219 29.900 29.700 -0.031 0.000 0.812 61 E HN 0.445 nan 8.360 nan 0.000 0.492 62 K N 0.560 120.937 120.400 -0.037 0.000 2.427 62 K HA 0.302 4.621 4.320 -0.001 0.000 0.252 62 K C -1.282 175.308 176.600 -0.017 0.000 0.931 62 K CA -0.484 55.787 56.287 -0.027 0.000 0.793 62 K CB 1.919 34.401 32.500 -0.030 0.000 1.211 62 K HN -0.190 nan 8.250 nan 0.000 0.426 63 S N 4.576 120.277 115.700 0.000 0.000 2.474 63 S HA 0.255 4.725 4.470 -0.001 0.000 0.276 63 S C -2.445 172.196 174.600 0.068 0.000 1.227 63 S CA -1.127 57.094 58.200 0.035 0.000 1.050 63 S CB 0.708 63.927 63.200 0.033 0.000 0.939 63 S HN 0.461 nan 8.310 nan 0.000 0.490 64 P HA 0.129 nan 4.420 nan 0.000 0.264 64 P C 0.456 177.798 177.300 0.069 0.000 1.229 64 P CA 0.016 63.163 63.100 0.078 0.000 0.780 64 P CB 0.349 32.112 31.700 0.106 0.000 0.808 65 E N 2.147 122.371 120.200 0.040 0.000 2.130 65 E HA -0.282 4.068 4.350 -0.001 0.000 0.196 65 E C 1.729 178.341 176.600 0.021 0.000 0.998 65 E CA 1.224 57.642 56.400 0.031 0.000 0.806 65 E CB 0.046 29.758 29.700 0.019 0.000 0.738 65 E HN 0.587 nan 8.360 nan 0.000 0.459 66 Q N 0.520 120.330 119.800 0.017 0.000 2.084 66 Q HA -0.191 4.149 4.340 -0.001 0.000 0.202 66 Q C 2.229 178.225 176.000 -0.008 0.000 0.978 66 Q CA 1.161 56.970 55.803 0.009 0.000 0.844 66 Q CB 0.039 28.785 28.738 0.014 0.000 0.898 66 Q HN 0.308 nan 8.270 nan 0.000 0.426 67 L N 0.165 121.375 121.223 -0.022 0.000 2.072 67 L HA -0.152 4.187 4.340 -0.001 0.000 0.205 67 L C 2.497 179.279 176.870 -0.147 0.000 1.079 67 L CA 0.703 55.478 54.840 -0.107 0.000 0.752 67 L CB -0.671 41.284 42.059 -0.174 0.000 0.906 67 L HN 0.294 nan 8.230 nan 0.000 0.436 68 L N 0.361 121.545 121.223 -0.066 0.000 2.081 68 L HA -0.164 4.175 4.340 -0.001 0.000 0.212 68 L C 2.752 179.619 176.870 -0.005 0.000 1.080 68 L CA 1.464 56.294 54.840 -0.017 0.000 0.754 68 L CB -1.273 40.818 42.059 0.054 0.000 0.893 68 L HN 0.330 nan 8.230 nan 0.000 0.433 69 G N -0.309 108.491 108.800 -0.000 0.000 2.446 69 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 69 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 69 G C 1.599 176.507 174.900 0.014 0.000 1.168 69 G CA 0.988 46.095 45.100 0.011 0.000 0.771 69 G HN 0.191 nan 8.290 nan 0.000 0.551 70 V N 0.885 120.797 119.914 -0.002 0.000 2.295 70 V HA -0.115 4.004 4.120 -0.001 0.000 0.246 70 V C 2.942 179.059 176.094 0.037 0.000 1.049 70 V CA 1.549 63.855 62.300 0.009 0.000 1.024 70 V CB -0.425 31.388 31.823 -0.017 0.000 0.648 70 V HN 0.341 nan 8.190 nan 0.000 0.447 71 L N -0.445 120.781 121.223 0.004 0.000 2.083 71 L HA -0.226 4.113 4.340 -0.001 0.000 0.209 71 L C 2.618 179.554 176.870 0.111 0.000 1.083 71 L CA 1.646 56.521 54.840 0.058 0.000 0.752 71 L CB -0.571 41.477 42.059 -0.020 0.000 0.899 71 L HN 0.351 nan 8.230 nan 0.000 0.433 72 Q N 0.477 120.319 119.800 0.069 0.000 2.050 72 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 72 Q C 2.280 178.322 176.000 0.071 0.000 0.980 72 Q CA 1.673 57.517 55.803 0.069 0.000 0.840 72 Q CB -0.040 28.728 28.738 0.050 0.000 0.898 72 Q HN 0.272 nan 8.270 nan 0.000 0.424 73 R N -1.222 119.321 120.500 0.072 0.000 2.081 73 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 73 R C 2.196 178.548 176.300 0.086 0.000 1.131 73 R CA 1.473 57.613 56.100 0.066 0.000 0.960 73 R CB -0.539 29.799 30.300 0.062 0.000 0.856 73 R HN 0.355 nan 8.270 nan 0.000 0.436 74 Y N 1.730 122.031 120.300 0.001 0.000 2.145 74 Y HA -0.280 4.269 4.550 -0.001 0.000 0.286 74 Y C 2.537 178.437 175.900 0.000 0.000 1.145 74 Y CA 1.856 59.953 58.100 -0.004 0.000 1.148 74 Y CB -0.329 38.128 38.460 -0.004 0.000 0.981 74 Y HN 0.055 nan 8.280 nan 0.000 0.507 75 Q N -0.111 119.676 119.800 -0.022 0.000 2.084 75 Q HA -0.218 4.122 4.340 -0.001 0.000 0.202 75 Q C 1.679 177.638 176.000 -0.070 0.000 0.978 75 Q CA 2.077 57.826 55.803 -0.090 0.000 0.844 75 Q CB -0.147 28.609 28.738 0.030 0.000 0.898 75 Q HN 0.458 nan 8.270 nan 0.000 0.426 76 D N 0.373 120.769 120.400 -0.007 0.000 2.117 76 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 76 D C 1.914 178.198 176.300 -0.027 0.000 0.987 76 D CA 0.892 54.910 54.000 0.029 0.000 0.829 76 D CB -0.245 40.571 40.800 0.027 0.000 0.961 76 D HN 0.273 nan 8.370 nan 0.000 0.460 77 L N 0.400 121.572 121.223 -0.085 0.000 2.017 77 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 77 L C 2.256 179.031 176.870 -0.158 0.000 1.073 77 L CA 1.586 56.355 54.840 -0.118 0.000 0.745 77 L CB -0.314 41.672 42.059 -0.123 0.000 0.894 77 L HN 0.033 nan 8.230 nan 0.000 0.432 78 C N -0.646 118.485 119.300 -0.280 0.000 2.429 78 C HA -0.218 4.242 4.460 -0.001 0.000 0.277 78 C C 2.640 177.616 174.990 -0.024 0.000 1.262 78 C CA 1.139 60.007 59.018 -0.249 0.000 1.733 78 C CB -1.523 25.959 27.740 -0.430 0.000 2.010 78 C HN 0.732 nan 8.230 nan 0.000 0.483 79 H N 1.164 120.165 119.070 -0.114 0.000 2.289 79 H HA -0.173 4.382 4.556 -0.001 0.000 0.296 79 H C 2.014 177.375 175.328 0.055 0.000 1.091 79 H CA 1.874 57.903 56.048 -0.031 0.000 1.274 79 H CB -0.112 29.631 29.762 -0.032 0.000 1.364 79 H HN 0.414 nan 8.280 nan 0.000 0.490 80 N N 0.404 119.090 118.700 -0.022 0.000 2.069 80 N HA -0.145 4.594 4.740 -0.001 0.000 0.191 80 N C 2.167 177.746 175.510 0.114 0.000 1.031 80 N CA 1.330 54.355 53.050 -0.041 0.000 0.852 80 N CB -0.573 37.877 38.487 -0.061 0.000 1.018 80 N HN 0.211 nan 8.380 nan 0.000 0.423 81 V N 0.675 120.646 119.914 0.096 0.000 2.407 81 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 81 V C 2.018 178.250 176.094 0.229 0.000 1.055 81 V CA 1.349 63.727 62.300 0.130 0.000 1.049 81 V CB -0.720 31.024 31.823 -0.130 0.000 0.662 81 V HN 0.283 nan 8.190 nan 0.000 0.455 82 Y N 0.358 120.708 120.300 0.082 0.000 2.097 82 Y HA -0.320 4.229 4.550 -0.001 0.000 0.282 82 Y C 2.665 178.648 175.900 0.139 0.000 1.152 82 Y CA 2.277 60.438 58.100 0.102 0.000 1.136 82 Y CB -0.500 38.006 38.460 0.077 0.000 0.975 82 Y HN 0.247 nan 8.280 nan 0.000 0.498 83 C N 0.385 119.915 119.300 0.384 0.000 2.429 83 C HA -0.222 4.237 4.460 -0.001 0.000 0.277 83 C C 2.583 177.649 174.990 0.128 0.000 1.262 83 C CA 1.453 60.623 59.018 0.254 0.000 1.733 83 C CB -1.258 26.622 27.740 0.233 0.000 2.010 83 C HN 0.638 nan 8.230 nan 0.000 0.483 84 Q N 0.800 120.689 119.800 0.148 0.000 2.050 84 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 84 Q C 2.551 178.565 176.000 0.023 0.000 0.980 84 Q CA 1.768 57.616 55.803 0.076 0.000 0.840 84 Q CB -0.374 28.471 28.738 0.178 0.000 0.898 84 Q HN 0.731 nan 8.270 nan 0.000 0.424 85 A N 1.291 124.235 122.820 0.206 0.000 1.908 85 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 85 A C 1.916 179.479 177.584 -0.036 0.000 1.181 85 A CA 1.496 53.615 52.037 0.136 0.000 0.627 85 A CB -0.413 18.682 19.000 0.158 0.000 0.818 85 A HN 0.239 nan 8.150 nan 0.000 0.445 86 E N -0.485 119.658 120.200 -0.096 0.000 2.153 86 E HA -0.124 4.226 4.350 -0.001 0.000 0.194 86 E C 2.085 178.650 176.600 -0.057 0.000 0.988 86 E CA 1.542 57.880 56.400 -0.103 0.000 0.811 86 E CB -0.681 28.964 29.700 -0.093 0.000 0.746 86 E HN 0.629 nan 8.360 nan 0.000 0.466 87 T N 1.727 116.270 114.554 -0.018 0.000 2.708 87 T HA -0.107 4.242 4.350 -0.001 0.000 0.266 87 T C 2.118 176.813 174.700 -0.008 0.000 1.037 87 T CA 1.002 63.120 62.100 0.030 0.000 1.146 87 T CB -0.195 68.691 68.868 0.030 0.000 0.865 87 T HN 0.135 nan 8.240 nan 0.000 0.435 88 I N 0.679 121.206 120.570 -0.073 0.000 2.179 88 I HA -0.182 3.987 4.170 -0.001 0.000 0.242 88 I C 2.807 178.932 176.117 0.012 0.000 1.088 88 I CA 1.324 62.595 61.300 -0.048 0.000 1.357 88 I CB -0.419 37.512 38.000 -0.115 0.000 1.051 88 I HN 0.135 nan 8.210 nan 0.000 0.409 89 R N 0.257 120.750 120.500 -0.012 0.000 2.096 89 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 89 R C 2.336 178.616 176.300 -0.035 0.000 1.127 89 R CA 1.929 58.023 56.100 -0.009 0.000 0.968 89 R CB -0.789 29.493 30.300 -0.030 0.000 0.861 89 R HN 0.376 nan 8.270 nan 0.000 0.440 90 T N 1.002 115.499 114.554 -0.095 0.000 2.708 90 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 90 T C 2.063 176.709 174.700 -0.090 0.000 1.037 90 T CA 1.361 63.348 62.100 -0.188 0.000 1.146 90 T CB -0.211 68.361 68.868 -0.494 0.000 0.865 90 T HN -0.006 nan 8.240 nan 0.000 0.435 91 V N 1.360 121.279 119.914 0.007 0.000 2.332 91 V HA -0.167 3.953 4.120 -0.001 0.000 0.248 91 V C 2.343 178.482 176.094 0.076 0.000 1.055 91 V CA 1.609 63.967 62.300 0.096 0.000 1.038 91 V CB -0.604 31.309 31.823 0.151 0.000 0.651 91 V HN 0.491 nan 8.190 nan 0.000 0.450 92 I N 0.234 120.844 120.570 0.066 0.000 2.233 92 I HA -0.138 4.031 4.170 -0.001 0.000 0.243 92 I C 2.643 178.771 176.117 0.019 0.000 1.093 92 I CA 1.353 62.682 61.300 0.049 0.000 1.380 92 I CB -0.644 37.390 38.000 0.058 0.000 1.067 92 I HN 0.250 nan 8.210 nan 0.000 0.413 93 A N 1.553 124.380 122.820 0.011 0.000 1.972 93 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 93 A C 2.236 179.823 177.584 0.006 0.000 1.169 93 A CA 1.532 53.575 52.037 0.010 0.000 0.635 93 A CB -0.942 18.060 19.000 0.003 0.000 0.810 93 A HN 0.632 nan 8.150 nan 0.000 0.446 94 I N -4.468 116.101 120.570 -0.002 0.000 3.444 94 I HA 0.096 4.265 4.170 -0.001 0.000 0.287 94 I C 1.417 177.546 176.117 0.019 0.000 1.302 94 I CA 0.685 61.989 61.300 0.008 0.000 1.368 94 I CB -0.070 37.934 38.000 0.007 0.000 1.048 94 I HN 0.097 nan 8.210 nan 0.000 0.487 95 R N 0.738 121.247 120.500 0.015 0.000 2.476 95 R HA 0.452 4.791 4.340 -0.001 0.000 0.276 95 R C 0.243 176.535 176.300 -0.014 0.000 0.941 95 R CA -0.379 55.727 56.100 0.009 0.000 1.088 95 R CB 0.626 30.936 30.300 0.018 0.000 1.216 95 R HN 0.294 nan 8.270 nan 0.000 0.533 96 I N 4.638 125.198 120.570 -0.018 0.000 2.662 96 I HA -0.004 4.165 4.170 -0.001 0.000 0.285 96 I C -1.572 174.540 176.117 -0.009 0.000 1.161 96 I CA -1.099 60.180 61.300 -0.036 0.000 1.415 96 I CB 0.190 38.186 38.000 -0.007 0.000 1.385 96 I HN -0.099 nan 8.210 nan 0.000 0.552 97 P HA 0.120 nan 4.420 nan 0.000 0.282 97 P C -0.481 176.830 177.300 0.019 0.000 1.287 97 P CA -0.703 62.394 63.100 -0.006 0.000 0.792 97 P CB 0.481 32.166 31.700 -0.024 0.000 1.163 98 E N 0.209 120.424 120.200 0.025 0.000 2.608 98 E HA -0.153 4.197 4.350 -0.001 0.000 0.259 98 E C 0.055 176.696 176.600 0.069 0.000 0.951 98 E CA 0.104 56.535 56.400 0.052 0.000 0.945 98 E CB 0.059 29.782 29.700 0.038 0.000 0.916 98 E HN 0.371 nan 8.360 nan 0.000 0.477 99 H N 5.266 124.347 119.070 0.018 0.000 2.975 99 H HA 0.142 4.698 4.556 -0.001 0.000 0.303 99 H C -0.711 174.628 175.328 0.018 0.000 1.023 99 H CA 0.681 56.744 56.048 0.025 0.000 1.473 99 H CB 0.303 30.082 29.762 0.028 0.000 1.498 99 H HN 0.430 nan 8.280 nan 0.000 0.549 100 K N 3.229 123.502 120.400 -0.211 0.000 2.480 100 K HA 0.162 4.482 4.320 -0.001 0.000 0.258 100 K C 0.157 176.663 176.600 -0.158 0.000 0.990 100 K CA -0.922 55.314 56.287 -0.085 0.000 0.857 100 K CB 1.565 34.034 32.500 -0.051 0.000 1.384 100 K HN 0.491 nan 8.250 nan 0.000 0.446 101 E N 1.819 121.993 120.200 -0.044 0.000 2.419 101 E HA 0.022 4.372 4.350 -0.001 0.000 0.190 101 E C -0.405 176.175 176.600 -0.033 0.000 1.040 101 E CA 0.295 56.676 56.400 -0.032 0.000 0.900 101 E CB 0.211 29.919 29.700 0.014 0.000 1.054 101 E HN 0.602 nan 8.360 nan 0.000 0.462 102 E N -0.894 119.280 120.200 -0.044 0.000 2.454 102 E HA 0.266 4.615 4.350 -0.001 0.000 0.279 102 E C -0.909 175.666 176.600 -0.042 0.000 1.029 102 E CA -0.727 55.653 56.400 -0.034 0.000 0.831 102 E CB 0.822 30.510 29.700 -0.020 0.000 1.405 102 E HN -0.204 nan 8.360 nan 0.000 0.463 103 D N 0.057 120.435 120.400 -0.036 0.000 2.699 103 D HA -0.147 4.493 4.640 -0.001 0.000 0.239 103 D C -0.635 175.634 176.300 -0.051 0.000 1.136 103 D CA 0.773 54.750 54.000 -0.039 0.000 0.668 103 D CB -1.351 39.429 40.800 -0.034 0.000 1.060 103 D HN 0.518 nan 8.370 nan 0.000 0.429 104 N N -0.188 118.482 118.700 -0.051 0.000 2.234 104 N HA 0.183 4.922 4.740 -0.001 0.000 0.227 104 N C 1.769 177.249 175.510 -0.050 0.000 1.151 104 N CA -0.222 52.793 53.050 -0.058 0.000 0.865 104 N CB 0.175 38.629 38.487 -0.056 0.000 1.066 104 N HN 0.386 nan 8.380 nan 0.000 0.515 105 L N -0.439 120.755 121.223 -0.049 0.000 2.046 105 L HA -0.042 4.298 4.340 -0.001 0.000 0.208 105 L C 2.323 179.156 176.870 -0.062 0.000 1.077 105 L CA 1.606 56.417 54.840 -0.048 0.000 0.747 105 L CB -0.573 41.457 42.059 -0.048 0.000 0.896 105 L HN 0.185 nan 8.230 nan 0.000 0.432 106 G N -0.559 108.195 108.800 -0.076 0.000 2.408 106 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.215 106 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.215 106 G C 1.601 176.433 174.900 -0.114 0.000 1.156 106 G CA 0.572 45.615 45.100 -0.094 0.000 0.793 106 G HN 0.161 nan 8.290 nan 0.000 0.535 107 V N 1.711 121.552 119.914 -0.122 0.000 2.332 107 V HA -0.172 3.948 4.120 -0.001 0.000 0.248 107 V C 3.309 179.285 176.094 -0.196 0.000 1.055 107 V CA 1.983 64.166 62.300 -0.196 0.000 1.038 107 V CB -0.847 30.883 31.823 -0.155 0.000 0.651 107 V HN 0.451 nan 8.190 nan 0.000 0.450 108 A N -0.198 122.582 122.820 -0.067 0.000 1.933 108 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 108 A C 2.388 179.966 177.584 -0.009 0.000 1.175 108 A CA 1.952 53.994 52.037 0.007 0.000 0.628 108 A CB -0.606 18.402 19.000 0.014 0.000 0.814 108 A HN 0.356 nan 8.150 nan 0.000 0.444 109 V N -0.064 119.821 119.914 -0.049 0.000 2.295 109 V HA -0.344 3.775 4.120 -0.001 0.000 0.246 109 V C 2.636 178.701 176.094 -0.047 0.000 1.049 109 V CA 2.303 64.576 62.300 -0.046 0.000 1.024 109 V CB -1.022 30.758 31.823 -0.073 0.000 0.648 109 V HN 0.645 nan 8.190 nan 0.000 0.447 110 Q N -0.957 118.779 119.800 -0.107 0.000 2.061 110 Q HA -0.231 4.108 4.340 -0.001 0.000 0.204 110 Q C 2.354 178.316 176.000 -0.063 0.000 0.984 110 Q CA 1.873 57.603 55.803 -0.120 0.000 0.846 110 Q CB -0.294 28.308 28.738 -0.227 0.000 0.902 110 Q HN 0.694 nan 8.270 nan 0.000 0.421 111 H N -0.127 118.947 119.070 0.007 0.000 2.387 111 H HA -0.035 4.520 4.556 -0.001 0.000 0.299 111 H C 2.035 177.375 175.328 0.019 0.000 1.090 111 H CA 1.381 57.437 56.048 0.014 0.000 1.332 111 H CB -0.381 29.387 29.762 0.009 0.000 1.386 111 H HN 0.340 nan 8.280 nan 0.000 0.516 112 A N 0.517 123.411 122.820 0.123 0.000 1.902 112 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 112 A C 2.820 180.449 177.584 0.076 0.000 1.181 112 A CA 1.722 53.808 52.037 0.081 0.000 0.623 112 A CB -0.762 18.269 19.000 0.052 0.000 0.818 112 A HN 0.232 nan 8.150 nan 0.000 0.443 113 V N -0.064 119.893 119.914 0.071 0.000 2.453 113 V HA -0.186 3.934 4.120 -0.001 0.000 0.247 113 V C 2.516 178.668 176.094 0.098 0.000 1.048 113 V CA 1.608 63.960 62.300 0.088 0.000 1.049 113 V CB -0.727 31.150 31.823 0.091 0.000 0.672 113 V HN 0.545 nan 8.190 nan 0.000 0.457 114 L N 0.080 121.361 121.223 0.096 0.000 2.079 114 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 114 L C 2.590 179.509 176.870 0.083 0.000 1.081 114 L CA 1.980 56.878 54.840 0.095 0.000 0.752 114 L CB -0.595 41.535 42.059 0.118 0.000 0.896 114 L HN 0.323 nan 8.230 nan 0.000 0.433 115 K N 0.664 121.114 120.400 0.084 0.000 2.057 115 K HA -0.230 4.089 4.320 -0.001 0.000 0.207 115 K C 2.171 178.805 176.600 0.056 0.000 1.049 115 K CA 1.525 57.849 56.287 0.062 0.000 0.931 115 K CB -0.119 32.415 32.500 0.057 0.000 0.714 115 K HN 0.240 nan 8.250 nan 0.000 0.440 116 I N 0.869 121.477 120.570 0.064 0.000 2.179 116 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 116 I C 1.938 178.093 176.117 0.063 0.000 1.088 116 I CA 1.237 62.573 61.300 0.061 0.000 1.357 116 I CB 0.030 38.072 38.000 0.070 0.000 1.051 116 I HN 0.213 nan 8.210 nan 0.000 0.409 117 I N 0.699 121.317 120.570 0.081 0.000 2.286 117 I HA -0.302 3.868 4.170 -0.001 0.000 0.248 117 I C 1.985 178.127 176.117 0.041 0.000 1.115 117 I CA 1.187 62.535 61.300 0.081 0.000 1.392 117 I CB -0.658 37.399 38.000 0.096 0.000 1.065 117 I HN 0.253 nan 8.210 nan 0.000 0.418 118 D N 0.760 121.182 120.400 0.038 0.000 2.104 118 D HA -0.249 4.391 4.640 -0.001 0.000 0.194 118 D C 2.006 178.327 176.300 0.036 0.000 0.994 118 D CA 1.345 55.364 54.000 0.031 0.000 0.830 118 D CB -0.301 40.522 40.800 0.037 0.000 0.959 118 D HN 0.405 nan 8.370 nan 0.000 0.452 119 E N -0.023 120.199 120.200 0.037 0.000 2.058 119 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 119 E C 2.183 178.799 176.600 0.027 0.000 0.997 119 E CA 0.638 57.059 56.400 0.035 0.000 0.801 119 E CB -0.149 29.569 29.700 0.030 0.000 0.746 119 E HN 0.102 nan 8.360 nan 0.000 0.450 120 L N 1.508 122.738 121.223 0.012 0.000 1.990 120 L HA -0.236 4.103 4.340 -0.001 0.000 0.213 120 L C 1.978 178.856 176.870 0.014 0.000 1.072 120 L CA 2.075 56.908 54.840 -0.011 0.000 0.755 120 L CB -0.399 41.646 42.059 -0.023 0.000 0.889 120 L HN 0.148 nan 8.230 nan 0.000 0.432 121 E N -0.675 119.538 120.200 0.022 0.000 2.072 121 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 121 E C 2.116 178.797 176.600 0.135 0.000 0.985 121 E CA 1.307 57.745 56.400 0.063 0.000 0.801 121 E CB -0.034 29.627 29.700 -0.065 0.000 0.750 121 E HN 0.454 nan 8.360 nan 0.000 0.452 122 I N 1.017 121.646 120.570 0.098 0.000 2.429 122 I HA -0.106 4.063 4.170 -0.001 0.000 0.247 122 I C 2.055 178.225 176.117 0.089 0.000 1.099 122 I CA 1.206 62.570 61.300 0.106 0.000 1.422 122 I CB -0.647 37.405 38.000 0.086 0.000 1.112 122 I HN 0.004 nan 8.210 nan 0.000 0.430 123 K N 0.156 120.601 120.400 0.075 0.000 2.078 123 K HA 0.030 4.349 4.320 -0.001 0.000 0.203 123 K C 2.069 178.723 176.600 0.091 0.000 1.043 123 K CA 1.291 57.625 56.287 0.079 0.000 0.960 123 K CB -0.218 32.328 32.500 0.076 0.000 0.761 123 K HN 0.164 nan 8.250 nan 0.000 0.448 124 T N 2.299 116.899 114.554 0.077 0.000 2.737 124 T HA -0.025 4.324 4.350 -0.001 0.000 0.265 124 T C 1.865 176.617 174.700 0.086 0.000 1.038 124 T CA 1.012 63.164 62.100 0.088 0.000 1.144 124 T CB -0.086 68.776 68.868 -0.009 0.000 0.866 124 T HN 0.061 nan 8.240 nan 0.000 0.434 125 L N 0.409 121.663 121.223 0.051 0.000 2.418 125 L HA 0.258 4.597 4.340 -0.001 0.000 0.218 125 L C 1.784 178.653 176.870 -0.002 0.000 1.125 125 L CA 0.249 55.100 54.840 0.018 0.000 0.835 125 L CB -0.644 41.433 42.059 0.030 0.000 0.953 125 L HN 0.474 nan 8.230 nan 0.000 0.454 126 G N 0.840 109.667 108.800 0.046 0.000 2.323 126 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.292 126 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.292 126 G C 0.997 175.913 174.900 0.028 0.000 1.040 126 G CA 0.632 45.762 45.100 0.050 0.000 0.942 126 G HN 0.511 nan 8.290 nan 0.000 0.506 127 S N -1.232 114.506 115.700 0.063 0.000 2.461 127 S HA 0.342 4.811 4.470 -0.001 0.000 0.228 127 S C 1.640 176.382 174.600 0.237 0.000 1.005 127 S CA 0.881 59.119 58.200 0.064 0.000 0.942 127 S CB 0.291 63.566 63.200 0.125 0.000 0.776 127 S HN 1.643 nan 8.310 nan 0.000 0.514 128 G N 0.699 109.617 108.800 0.196 0.000 2.527 128 G HA2 0.284 4.244 3.960 -0.001 0.000 0.248 128 G HA3 0.284 4.244 3.960 -0.001 0.000 0.248 128 G C 0.334 175.327 174.900 0.156 0.000 1.231 128 G CA -0.483 44.713 45.100 0.160 0.000 0.838 128 G HN 0.366 nan 8.290 nan 0.000 0.570 129 E N 0.193 120.443 120.200 0.083 0.000 2.118 129 E HA -0.083 4.266 4.350 -0.001 0.000 0.195 129 E C 0.344 176.973 176.600 0.048 0.000 0.992 129 E CA 1.100 57.520 56.400 0.033 0.000 0.804 129 E CB 0.053 29.753 29.700 -0.001 0.000 0.741 129 E HN 0.381 nan 8.360 nan 0.000 0.458 130 K N -0.010 120.423 120.400 0.056 0.000 2.501 130 K HA 0.316 4.635 4.320 -0.001 0.000 0.252 130 K C -1.079 175.556 176.600 0.058 0.000 0.934 130 K CA -0.429 55.889 56.287 0.051 0.000 0.797 130 K CB 2.422 34.943 32.500 0.035 0.000 1.270 130 K HN -0.172 nan 8.250 nan 0.000 0.431 131 S N 0.866 116.600 115.700 0.057 0.000 2.572 131 S HA 0.216 4.685 4.470 -0.001 0.000 0.279 131 S C 0.569 175.194 174.600 0.042 0.000 1.341 131 S CA -0.418 57.814 58.200 0.054 0.000 1.043 131 S CB 0.860 64.090 63.200 0.050 0.000 0.887 131 S HN 0.714 nan 8.310 nan 0.000 0.516 132 G N 1.020 109.845 108.800 0.041 0.000 2.611 132 G HA2 0.236 4.195 3.960 -0.001 0.000 0.273 132 G HA3 0.236 4.195 3.960 -0.001 0.000 0.273 132 G C 1.133 176.049 174.900 0.027 0.000 1.305 132 G CA -0.016 45.104 45.100 0.033 0.000 1.010 132 G HN 0.789 nan 8.290 nan 0.000 0.509 133 S N -1.557 114.156 115.700 0.022 0.000 2.474 133 S HA -0.020 4.450 4.470 -0.001 0.000 0.235 133 S C 2.137 176.748 174.600 0.018 0.000 0.997 133 S CA 1.171 59.382 58.200 0.018 0.000 0.949 133 S CB -0.228 62.981 63.200 0.015 0.000 0.766 133 S HN 0.897 nan 8.310 nan 0.000 0.517 134 G N 0.786 109.599 108.800 0.021 0.000 2.848 134 G HA2 0.445 4.404 3.960 -0.001 0.000 0.208 134 G HA3 0.445 4.404 3.960 -0.001 0.000 0.208 134 G C 0.908 175.821 174.900 0.021 0.000 1.152 134 G CA 0.098 45.211 45.100 0.021 0.000 0.789 134 G HN 1.179 nan 8.290 nan 0.000 0.531 135 G N -0.921 107.892 108.800 0.022 0.000 2.632 135 G HA2 0.334 4.293 3.960 -0.001 0.000 0.224 135 G HA3 0.334 4.293 3.960 -0.001 0.000 0.224 135 G C -0.027 174.889 174.900 0.027 0.000 1.341 135 G CA -0.192 44.920 45.100 0.020 0.000 0.880 135 G HN 1.442 nan 8.290 nan 0.000 0.566 136 A N 0.615 123.448 122.820 0.022 0.000 2.586 136 A HA 0.780 5.100 4.320 -0.001 0.000 0.320 136 A C -0.547 177.042 177.584 0.009 0.000 1.281 136 A CA -0.057 51.996 52.037 0.028 0.000 0.775 136 A CB 1.200 20.221 19.000 0.035 0.000 1.122 136 A HN 0.752 nan 8.150 nan 0.000 0.470 137 P HA -0.021 nan 4.420 nan 0.000 0.229 137 P C 0.767 178.026 177.300 -0.068 0.000 1.160 137 P CA 0.837 63.924 63.100 -0.020 0.000 0.777 137 P CB 0.026 31.735 31.700 0.015 0.000 0.814 138 T N 1.170 115.720 114.554 -0.007 0.000 2.919 138 T HA 0.184 4.534 4.350 -0.001 0.000 0.302 138 T C -1.550 173.112 174.700 -0.063 0.000 1.031 138 T CA -1.400 60.691 62.100 -0.014 0.000 1.127 138 T CB 0.677 69.605 68.868 0.100 0.000 0.952 138 T HN -0.130 nan 8.240 nan 0.000 0.540 139 P HA 0.173 nan 4.420 nan 0.000 0.219 139 P C 0.132 177.361 177.300 -0.119 0.000 1.146 139 P CA 0.805 63.825 63.100 -0.134 0.000 0.808 139 P CB 0.164 31.764 31.700 -0.167 0.000 0.779 140 I N -2.521 118.013 120.570 -0.060 0.000 2.787 140 I HA 0.499 4.669 4.170 -0.001 0.000 0.294 140 I C -0.202 175.980 176.117 0.108 0.000 1.365 140 I CA -1.138 60.159 61.300 -0.004 0.000 1.029 140 I CB 1.923 39.888 38.000 -0.059 0.000 1.313 140 I HN -0.132 nan 8.210 nan 0.000 0.431 141 G N 4.535 113.410 108.800 0.126 0.000 2.543 141 G HA2 0.333 4.292 3.960 -0.001 0.000 0.290 141 G HA3 0.333 4.292 3.960 -0.001 0.000 0.290 141 G C 0.437 175.384 174.900 0.079 0.000 1.310 141 G CA -0.374 44.785 45.100 0.098 0.000 1.025 141 G HN 0.810 nan 8.290 nan 0.000 0.502 142 M N -1.415 118.068 119.600 -0.194 0.000 2.595 142 M HA 0.296 4.775 4.480 -0.001 0.000 0.248 142 M C -0.071 175.969 176.300 -0.433 0.000 1.119 142 M CA 0.785 55.870 55.300 -0.357 0.000 1.079 142 M CB 0.010 32.306 32.600 -0.506 0.000 1.472 142 M HN 0.358 nan 8.290 nan 0.000 0.501 143 Y N 0.737 121.081 120.300 0.073 0.000 2.880 143 Y HA 0.610 5.160 4.550 -0.001 0.000 0.386 143 Y C 1.632 177.608 175.900 0.126 0.000 1.172 143 Y CA -0.518 57.622 58.100 0.066 0.000 1.770 143 Y CB -0.558 37.923 38.460 0.035 0.000 1.809 143 Y HN 0.349 nan 8.280 nan 0.000 0.472 144 A N 0.406 123.360 122.820 0.224 0.000 1.897 144 A HA -0.100 4.220 4.320 -0.001 0.000 0.215 144 A C 2.043 179.769 177.584 0.237 0.000 1.181 144 A CA 1.185 53.386 52.037 0.274 0.000 0.620 144 A CB -0.405 18.786 19.000 0.319 0.000 0.821 144 A HN 0.716 nan 8.150 nan 0.000 0.443 145 L N -1.113 120.220 121.223 0.182 0.000 2.017 145 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 145 L C 2.776 179.727 176.870 0.136 0.000 1.073 145 L CA 1.835 56.766 54.840 0.151 0.000 0.745 145 L CB -0.367 41.765 42.059 0.121 0.000 0.894 145 L HN 0.404 nan 8.230 nan 0.000 0.432 146 R N 0.456 121.036 120.500 0.133 0.000 2.083 146 R HA -0.187 4.152 4.340 -0.001 0.000 0.237 146 R C 2.104 178.456 176.300 0.086 0.000 1.137 146 R CA 1.631 57.786 56.100 0.091 0.000 0.951 146 R CB -0.240 30.115 30.300 0.093 0.000 0.851 146 R HN 0.381 nan 8.270 nan 0.000 0.434 147 E N -1.037 119.262 120.200 0.164 0.000 2.058 147 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 147 E C 1.818 178.436 176.600 0.031 0.000 0.997 147 E CA 1.646 58.172 56.400 0.211 0.000 0.801 147 E CB -0.425 29.529 29.700 0.422 0.000 0.746 147 E HN 0.411 nan 8.360 nan 0.000 0.450 148 Y N 1.650 121.718 120.300 -0.386 0.000 2.145 148 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 148 Y C 2.023 177.649 175.900 -0.457 0.000 1.145 148 Y CA 1.379 58.887 58.100 -0.987 0.000 1.148 148 Y CB -0.338 37.615 38.460 -0.846 0.000 0.981 148 Y HN -0.079 nan 8.280 nan 0.000 0.507 149 L N -1.003 120.025 121.223 -0.326 0.000 2.046 149 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 149 L C 2.811 179.538 176.870 -0.238 0.000 1.077 149 L CA 1.562 56.211 54.840 -0.319 0.000 0.747 149 L CB -0.977 41.014 42.059 -0.113 0.000 0.896 149 L HN 0.210 nan 8.230 nan 0.000 0.432 150 S N -0.254 115.363 115.700 -0.139 0.000 2.353 150 S HA -0.226 4.244 4.470 -0.001 0.000 0.222 150 S C 2.132 176.676 174.600 -0.093 0.000 1.035 150 S CA 1.472 59.624 58.200 -0.080 0.000 1.025 150 S CB -0.133 63.057 63.200 -0.017 0.000 0.902 150 S HN 0.453 nan 8.310 nan 0.000 0.440 151 A N 1.334 124.089 122.820 -0.108 0.000 1.873 151 A HA -0.032 4.287 4.320 -0.001 0.000 0.215 151 A C 2.231 179.736 177.584 -0.131 0.000 1.186 151 A CA 1.547 53.548 52.037 -0.059 0.000 0.616 151 A CB -0.708 18.329 19.000 0.062 0.000 0.823 151 A HN 0.576 nan 8.150 nan 0.000 0.442 152 R N -0.531 119.785 120.500 -0.308 0.000 2.081 152 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 152 R C 2.594 178.782 176.300 -0.186 0.000 1.131 152 R CA 1.554 57.471 56.100 -0.304 0.000 0.960 152 R CB -0.319 29.624 30.300 -0.596 0.000 0.856 152 R HN 0.550 nan 8.270 nan 0.000 0.436 153 S N -0.502 115.089 115.700 -0.181 0.000 2.365 153 S HA -0.175 4.294 4.470 -0.001 0.000 0.225 153 S C 1.736 176.294 174.600 -0.070 0.000 1.039 153 S CA 2.149 60.283 58.200 -0.111 0.000 1.033 153 S CB -0.386 62.758 63.200 -0.094 0.000 0.887 153 S HN 0.468 nan 8.310 nan 0.000 0.447 154 T N 1.586 116.103 114.554 -0.060 0.000 2.665 154 T HA -0.096 4.253 4.350 -0.001 0.000 0.268 154 T C 1.828 176.512 174.700 -0.026 0.000 1.035 154 T CA 1.705 63.784 62.100 -0.034 0.000 1.151 154 T CB -0.575 68.281 68.868 -0.022 0.000 0.862 154 T HN 0.305 nan 8.240 nan 0.000 0.438 155 V N 1.156 121.052 119.914 -0.029 0.000 2.379 155 V HA -0.127 3.992 4.120 -0.001 0.000 0.245 155 V C 2.460 178.546 176.094 -0.013 0.000 1.044 155 V CA 1.547 63.838 62.300 -0.014 0.000 1.036 155 V CB -0.613 31.206 31.823 -0.006 0.000 0.664 155 V HN 0.515 nan 8.190 nan 0.000 0.453 156 E N 0.045 120.229 120.200 -0.027 0.000 2.049 156 E HA -0.285 4.064 4.350 -0.001 0.000 0.198 156 E C 2.037 178.626 176.600 -0.019 0.000 1.007 156 E CA 1.726 58.112 56.400 -0.024 0.000 0.809 156 E CB -0.230 29.445 29.700 -0.043 0.000 0.749 156 E HN 0.538 nan 8.360 nan 0.000 0.450 157 D N 0.278 120.664 120.400 -0.023 0.000 2.123 157 D HA -0.138 4.501 4.640 -0.001 0.000 0.196 157 D C 1.746 178.039 176.300 -0.011 0.000 0.992 157 D CA 1.131 55.120 54.000 -0.018 0.000 0.833 157 D CB -0.016 40.773 40.800 -0.019 0.000 0.954 157 D HN 0.105 nan 8.370 nan 0.000 0.455 158 K N -0.090 120.305 120.400 -0.009 0.000 2.097 158 K HA 0.000 4.320 4.320 -0.001 0.000 0.205 158 K C 2.287 178.887 176.600 -0.000 0.000 1.050 158 K CA 0.436 56.721 56.287 -0.004 0.000 0.938 158 K CB 0.019 32.518 32.500 -0.002 0.000 0.718 158 K HN 0.141 nan 8.250 nan 0.000 0.442 159 L N 0.630 121.854 121.223 0.001 0.000 2.109 159 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 159 L C 2.122 178.993 176.870 0.002 0.000 1.086 159 L CA 0.902 55.745 54.840 0.006 0.000 0.760 159 L CB -0.165 41.903 42.059 0.014 0.000 0.910 159 L HN 0.159 nan 8.230 nan 0.000 0.437 160 L N -1.035 120.186 121.223 -0.003 0.000 2.209 160 L HA 0.192 4.531 4.340 -0.001 0.000 0.207 160 L C 1.228 178.095 176.870 -0.005 0.000 1.094 160 L CA 0.449 55.285 54.840 -0.006 0.000 0.790 160 L CB -0.624 41.429 42.059 -0.010 0.000 0.932 160 L HN 0.396 nan 8.230 nan 0.000 0.447 173 G N 0.274 109.074 108.800 -0.001 0.000 2.442 173 G HA2 0.490 4.449 3.960 -0.001 0.000 0.249 173 G HA3 0.490 4.449 3.960 -0.001 0.000 0.249 173 G C 0.733 175.635 174.900 0.002 0.000 1.263 173 G CA 0.727 45.828 45.100 0.001 0.000 0.846 173 G HN 1.392 nan 8.290 nan 0.000 0.555 174 S N 0.741 116.443 115.700 0.003 0.000 2.558 174 S HA 0.014 4.483 4.470 -0.001 0.000 0.293 174 S C 0.988 175.591 174.600 0.006 0.000 1.292 174 S CA -0.088 58.115 58.200 0.004 0.000 1.063 174 S CB 0.633 63.836 63.200 0.005 0.000 0.831 174 S HN 0.543 nan 8.310 nan 0.000 0.499 175 Q N 2.644 122.448 119.800 0.006 0.000 2.204 175 Q HA 0.164 4.503 4.340 -0.001 0.000 0.209 175 Q C 0.354 176.358 176.000 0.007 0.000 0.861 175 Q CA 0.027 55.834 55.803 0.007 0.000 0.971 175 Q CB 0.220 28.961 28.738 0.005 0.000 1.095 175 Q HN 0.640 nan 8.270 nan 0.000 0.486 176 S N 3.156 118.860 115.700 0.007 0.000 2.481 176 S HA 0.088 4.558 4.470 -0.001 0.000 0.282 176 S C -1.217 173.388 174.600 0.009 0.000 1.243 176 S CA -1.104 57.100 58.200 0.007 0.000 1.078 176 S CB 0.730 63.934 63.200 0.006 0.000 0.916 176 S HN 0.078 nan 8.310 nan 0.000 0.495 177 P HA -0.040 nan 4.420 nan 0.000 0.217 177 P C 1.279 178.583 177.300 0.006 0.000 1.150 177 P CA 0.940 64.045 63.100 0.009 0.000 0.832 177 P CB -0.051 31.652 31.700 0.006 0.000 0.787 178 S N -0.154 115.547 115.700 0.002 0.000 2.423 178 S HA -0.075 4.395 4.470 -0.001 0.000 0.231 178 S C 1.845 176.444 174.600 -0.002 0.000 1.014 178 S CA 0.530 58.728 58.200 -0.003 0.000 0.965 178 S CB -0.990 62.208 63.200 -0.003 0.000 0.785 178 S HN 0.050 nan 8.310 nan 0.000 0.495 179 L N 1.348 122.574 121.223 0.005 0.000 2.083 179 L HA 0.019 4.358 4.340 -0.001 0.000 0.209 179 L C 1.966 178.846 176.870 0.016 0.000 1.083 179 L CA 1.304 56.149 54.840 0.009 0.000 0.752 179 L CB -0.532 41.533 42.059 0.011 0.000 0.899 179 L HN 0.245 nan 8.230 nan 0.000 0.433 180 L N -0.951 120.286 121.223 0.023 0.000 2.027 180 L HA -0.144 4.196 4.340 -0.001 0.000 0.206 180 L C 2.267 179.144 176.870 0.011 0.000 1.074 180 L CA 1.735 56.603 54.840 0.046 0.000 0.745 180 L CB -0.601 41.492 42.059 0.058 0.000 0.898 180 L HN 0.252 nan 8.230 nan 0.000 0.433 181 L N -0.605 120.605 121.223 -0.021 0.000 2.127 181 L HA -0.219 4.121 4.340 -0.001 0.000 0.211 181 L C 2.527 179.342 176.870 -0.092 0.000 1.089 181 L CA 1.535 56.328 54.840 -0.078 0.000 0.757 181 L CB -0.602 41.425 42.059 -0.053 0.000 0.899 181 L HN 0.442 nan 8.230 nan 0.000 0.434 182 E N 0.394 120.569 120.200 -0.041 0.000 2.152 182 E HA -0.232 4.117 4.350 -0.001 0.000 0.192 182 E C 2.216 178.806 176.600 -0.017 0.000 0.983 182 E CA 0.643 57.029 56.400 -0.024 0.000 0.818 182 E CB 0.093 29.793 29.700 -0.000 0.000 0.758 182 E HN 0.311 nan 8.360 nan 0.000 0.467 183 L N 1.546 122.766 121.223 -0.006 0.000 2.012 183 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 183 L C 2.534 179.385 176.870 -0.032 0.000 1.073 183 L CA 1.885 56.750 54.840 0.040 0.000 0.748 183 L CB -0.442 41.703 42.059 0.143 0.000 0.891 183 L HN 0.006 nan 8.230 nan 0.000 0.431 184 R N -1.251 119.038 120.500 -0.351 0.000 2.096 184 R HA -0.223 4.116 4.340 -0.001 0.000 0.235 184 R C 2.355 178.478 176.300 -0.295 0.000 1.127 184 R CA 1.632 57.261 56.100 -0.785 0.000 0.968 184 R CB -0.199 29.420 30.300 -1.135 0.000 0.861 184 R HN 0.405 nan 8.270 nan 0.000 0.440 185 Q N 0.560 120.265 119.800 -0.159 0.000 2.167 185 Q HA -0.040 4.300 4.340 -0.001 0.000 0.202 185 Q C 1.846 177.885 176.000 0.064 0.000 0.970 185 Q CA 1.409 57.183 55.803 -0.048 0.000 0.855 185 Q CB -0.060 28.657 28.738 -0.034 0.000 0.911 185 Q HN 0.436 nan 8.270 nan 0.000 0.438 186 I N 0.402 121.041 120.570 0.116 0.000 2.142 186 I HA -0.306 3.863 4.170 -0.001 0.000 0.240 186 I C 1.535 177.911 176.117 0.432 0.000 1.078 186 I CA 1.406 62.883 61.300 0.294 0.000 1.343 186 I CB -0.325 37.803 38.000 0.213 0.000 1.046 186 I HN 0.193 nan 8.210 nan 0.000 0.405 187 D N 1.092 121.678 120.400 0.310 0.000 2.106 187 D HA -0.200 4.440 4.640 -0.001 0.000 0.191 187 D C 2.229 178.655 176.300 0.210 0.000 0.997 187 D CA 1.802 55.995 54.000 0.321 0.000 0.834 187 D CB -0.329 40.636 40.800 0.274 0.000 0.956 187 D HN 0.380 nan 8.370 nan 0.000 0.448 188 A N 0.935 123.816 122.820 0.102 0.000 1.877 188 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 188 A C 1.877 179.591 177.584 0.216 0.000 1.186 188 A CA 1.824 53.898 52.037 0.061 0.000 0.620 188 A CB -0.467 18.467 19.000 -0.110 0.000 0.822 188 A HN 0.030 nan 8.150 nan 0.000 0.443 189 D N -1.056 119.438 120.400 0.156 0.000 2.144 189 D HA -0.066 4.573 4.640 -0.001 0.000 0.200 189 D C 1.522 177.803 176.300 -0.031 0.000 0.978 189 D CA 0.903 54.936 54.000 0.055 0.000 0.833 189 D CB -0.380 40.415 40.800 -0.009 0.000 0.961 189 D HN 0.454 nan 8.370 nan 0.000 0.470 190 F N 0.318 120.300 119.950 0.053 0.000 2.171 190 F HA -0.134 4.393 4.527 -0.001 0.000 0.300 190 F C 2.364 178.118 175.800 -0.078 0.000 1.090 190 F CA 0.746 58.740 58.000 -0.011 0.000 1.293 190 F CB -0.197 38.796 39.000 -0.012 0.000 1.013 190 F HN -0.065 nan 8.300 nan 0.000 0.486 191 M N -0.875 118.794 119.600 0.115 0.000 2.132 191 M HA -0.139 4.340 4.480 -0.001 0.000 0.263 191 M C 2.342 178.623 176.300 -0.032 0.000 1.065 191 M CA 1.241 56.570 55.300 0.048 0.000 1.122 191 M CB -1.372 31.305 32.600 0.129 0.000 1.365 191 M HN 0.244 nan 8.290 nan 0.000 0.411 192 L N 0.780 121.983 121.223 -0.033 0.000 2.046 192 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 192 L C 2.220 178.979 176.870 -0.186 0.000 1.077 192 L CA 1.937 56.663 54.840 -0.190 0.000 0.747 192 L CB -0.590 41.358 42.059 -0.184 0.000 0.896 192 L HN 0.183 nan 8.230 nan 0.000 0.432 193 K N -1.136 119.148 120.400 -0.193 0.000 2.097 193 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 193 K C 1.942 178.383 176.600 -0.266 0.000 1.049 193 K CA 1.486 57.630 56.287 -0.238 0.000 0.933 193 K CB -0.297 32.011 32.500 -0.321 0.000 0.717 193 K HN 0.255 nan 8.250 nan 0.000 0.442 194 V N 2.013 121.763 119.914 -0.273 0.000 2.343 194 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 194 V C 1.936 177.847 176.094 -0.305 0.000 1.051 194 V CA 1.842 63.897 62.300 -0.409 0.000 1.036 194 V CB -0.470 31.154 31.823 -0.331 0.000 0.654 194 V HN 0.352 nan 8.190 nan 0.000 0.451 195 E N 0.186 120.265 120.200 -0.201 0.000 2.077 195 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 195 E C 2.219 178.738 176.600 -0.134 0.000 0.989 195 E CA 1.367 57.677 56.400 -0.150 0.000 0.800 195 E CB -0.251 29.359 29.700 -0.151 0.000 0.746 195 E HN 0.515 nan 8.360 nan 0.000 0.452 196 L N 0.650 121.783 121.223 -0.151 0.000 2.027 196 L HA -0.128 4.212 4.340 -0.001 0.000 0.206 196 L C 2.668 179.490 176.870 -0.081 0.000 1.074 196 L CA 0.963 55.733 54.840 -0.118 0.000 0.745 196 L CB -0.565 41.409 42.059 -0.141 0.000 0.898 196 L HN 0.133 nan 8.230 nan 0.000 0.433 197 A N 0.566 123.310 122.820 -0.127 0.000 1.902 197 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 197 A C 2.468 180.076 177.584 0.040 0.000 1.181 197 A CA 2.403 54.410 52.037 -0.050 0.000 0.623 197 A CB -1.059 17.838 19.000 -0.171 0.000 0.818 197 A HN 0.543 nan 8.150 nan 0.000 0.443 198 T N -3.448 111.084 114.554 -0.036 0.000 2.821 198 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 198 T C 1.913 176.633 174.700 0.033 0.000 1.046 198 T CA 2.135 64.270 62.100 0.058 0.000 1.139 198 T CB -1.048 67.837 68.868 0.028 0.000 0.871 198 T HN 0.406 nan 8.240 nan 0.000 0.454 199 T N 0.470 115.032 114.554 0.014 0.000 2.777 199 T HA -0.204 4.145 4.350 -0.001 0.000 0.266 199 T C 1.921 176.655 174.700 0.056 0.000 1.040 199 T CA 1.775 63.886 62.100 0.019 0.000 1.141 199 T CB -0.653 68.216 68.868 0.003 0.000 0.868 199 T HN 0.659 nan 8.240 nan 0.000 0.444 200 H N 0.212 119.262 119.070 -0.032 0.000 2.353 200 H HA 0.045 4.600 4.556 -0.001 0.000 0.300 200 H C 1.994 177.308 175.328 -0.024 0.000 1.090 200 H CA 1.724 57.757 56.048 -0.025 0.000 1.327 200 H CB -0.622 29.125 29.762 -0.024 0.000 1.383 200 H HN 0.322 nan 8.280 nan 0.000 0.508 201 L N -0.117 121.104 121.223 -0.003 0.000 2.046 201 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 201 L C 2.265 179.055 176.870 -0.134 0.000 1.077 201 L CA 1.870 56.657 54.840 -0.087 0.000 0.747 201 L CB -0.930 41.130 42.059 0.001 0.000 0.896 201 L HN 0.211 nan 8.230 nan 0.000 0.432 202 S N -1.096 114.555 115.700 -0.082 0.000 2.368 202 S HA -0.191 4.279 4.470 -0.001 0.000 0.225 202 S C 1.797 176.344 174.600 -0.089 0.000 1.030 202 S CA 1.704 59.853 58.200 -0.086 0.000 0.999 202 S CB -0.635 62.538 63.200 -0.045 0.000 0.844 202 S HN 0.595 nan 8.310 nan 0.000 0.459 203 T N 2.114 116.618 114.554 -0.085 0.000 2.684 203 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 203 T C 1.850 176.487 174.700 -0.106 0.000 1.036 203 T CA 1.689 63.741 62.100 -0.080 0.000 1.148 203 T CB -0.337 68.487 68.868 -0.073 0.000 0.863 203 T HN 0.270 nan 8.240 nan 0.000 0.436 204 M N 1.104 120.600 119.600 -0.173 0.000 2.099 204 M HA -0.008 4.471 4.480 -0.001 0.000 0.262 204 M C 2.146 178.371 176.300 -0.124 0.000 1.067 204 M CA 1.314 56.519 55.300 -0.159 0.000 1.124 204 M CB -0.706 31.765 32.600 -0.215 0.000 1.353 204 M HN 0.050 nan 8.290 nan 0.000 0.410 205 V N 0.467 120.264 119.914 -0.195 0.000 2.287 205 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 205 V C 2.463 178.539 176.094 -0.031 0.000 1.053 205 V CA 2.164 64.324 62.300 -0.234 0.000 1.027 205 V CB -0.757 30.827 31.823 -0.397 0.000 0.646 205 V HN 0.483 nan 8.190 nan 0.000 0.447 206 R N -0.149 120.335 120.500 -0.027 0.000 2.081 206 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 206 R C 2.433 178.766 176.300 0.055 0.000 1.131 206 R CA 1.450 57.566 56.100 0.026 0.000 0.960 206 R CB -0.591 29.714 30.300 0.008 0.000 0.856 206 R HN 0.546 nan 8.270 nan 0.000 0.436 207 A N 0.599 123.437 122.820 0.031 0.000 1.902 207 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 207 A C 2.323 179.964 177.584 0.095 0.000 1.181 207 A CA 1.396 53.461 52.037 0.047 0.000 0.623 207 A CB -0.428 18.581 19.000 0.015 0.000 0.818 207 A HN 0.122 nan 8.150 nan 0.000 0.443 208 V N 0.114 120.101 119.914 0.123 0.000 2.379 208 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 208 V C 2.390 178.642 176.094 0.264 0.000 1.044 208 V CA 1.765 64.194 62.300 0.215 0.000 1.036 208 V CB -0.700 31.308 31.823 0.309 0.000 0.664 208 V HN 0.563 nan 8.190 nan 0.000 0.453 209 I N 0.918 121.640 120.570 0.254 0.000 2.151 209 I HA -0.317 3.852 4.170 -0.001 0.000 0.243 209 I C 2.450 178.701 176.117 0.222 0.000 1.080 209 I CA 2.358 63.798 61.300 0.234 0.000 1.339 209 I CB -0.533 37.579 38.000 0.186 0.000 1.039 209 I HN 0.429 nan 8.210 nan 0.000 0.409 210 N N 0.963 119.765 118.700 0.169 0.000 2.106 210 N HA -0.158 4.581 4.740 -0.001 0.000 0.188 210 N C 1.828 177.432 175.510 0.157 0.000 1.029 210 N CA 1.711 54.848 53.050 0.145 0.000 0.848 210 N CB -0.146 38.401 38.487 0.100 0.000 1.007 210 N HN 0.315 nan 8.380 nan 0.000 0.423 211 A N -0.576 122.337 122.820 0.155 0.000 1.908 211 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 211 A C 2.221 179.907 177.584 0.170 0.000 1.181 211 A CA 1.488 53.608 52.037 0.138 0.000 0.627 211 A CB -1.359 17.719 19.000 0.130 0.000 0.818 211 A HN 0.608 nan 8.150 nan 0.000 0.445 212 Y N 0.380 120.759 120.300 0.132 0.000 2.114 212 Y HA -0.167 4.382 4.550 -0.001 0.000 0.284 212 Y C 2.009 178.049 175.900 0.234 0.000 1.143 212 Y CA 2.057 60.252 58.100 0.160 0.000 1.135 212 Y CB -0.236 38.301 38.460 0.128 0.000 0.980 212 Y HN 0.212 nan 8.280 nan 0.000 0.499 213 L N -0.455 120.991 121.223 0.371 0.000 2.141 213 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 213 L C 2.238 179.280 176.870 0.288 0.000 1.094 213 L CA 0.834 55.889 54.840 0.359 0.000 0.763 213 L CB -0.429 41.817 42.059 0.310 0.000 0.908 213 L HN 0.320 nan 8.230 nan 0.000 0.437 214 L N -0.548 120.771 121.223 0.160 0.000 2.240 214 L HA -0.077 4.262 4.340 -0.001 0.000 0.211 214 L C 1.578 178.435 176.870 -0.022 0.000 1.106 214 L CA 0.795 55.680 54.840 0.075 0.000 0.793 214 L CB -0.207 41.884 42.059 0.053 0.000 0.927 214 L HN 0.373 nan 8.230 nan 0.000 0.446 215 N N -0.991 117.678 118.700 -0.052 0.000 2.171 215 N HA -0.037 4.702 4.740 -0.001 0.000 0.212 215 N C 1.531 176.880 175.510 -0.268 0.000 1.184 215 N CA 0.048 53.008 53.050 -0.151 0.000 0.888 215 N CB 0.321 38.755 38.487 -0.088 0.000 1.038 215 N HN 0.492 nan 8.380 nan 0.000 0.517 216 W N 2.332 123.409 121.300 -0.371 0.000 2.350 216 W HA -0.045 4.614 4.660 -0.001 0.000 0.289 216 W C 1.002 177.361 176.519 -0.267 0.000 1.215 216 W CA 0.441 57.480 57.345 -0.511 0.000 1.236 216 W CB -0.663 28.372 29.460 -0.709 0.000 1.130 216 W HN -0.066 nan 8.180 nan 0.000 0.541 217 K N 0.758 120.438 120.400 -1.201 0.000 2.057 217 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 217 K C 2.154 178.488 176.600 -0.443 0.000 1.049 217 K CA 1.647 57.326 56.287 -1.013 0.000 0.931 217 K CB -0.199 31.683 32.500 -1.030 0.000 0.714 217 K HN -0.070 nan 8.250 nan 0.000 0.440 218 K N 0.949 121.143 120.400 -0.343 0.000 2.228 218 K HA 0.009 4.328 4.320 -0.001 0.000 0.202 218 K C 2.099 178.610 176.600 -0.148 0.000 1.051 218 K CA 0.682 56.845 56.287 -0.207 0.000 0.960 218 K CB -0.119 32.277 32.500 -0.173 0.000 0.743 218 K HN 0.179 nan 8.250 nan 0.000 0.458 219 L N 0.675 121.813 121.223 -0.141 0.000 2.083 219 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 219 L C 2.079 178.935 176.870 -0.024 0.000 1.083 219 L CA 0.848 55.646 54.840 -0.071 0.000 0.752 219 L CB -0.371 41.655 42.059 -0.055 0.000 0.899 219 L HN 0.067 nan 8.230 nan 0.000 0.433 220 I N -1.353 119.211 120.570 -0.011 0.000 2.585 220 I HA -0.040 4.129 4.170 -0.001 0.000 0.254 220 I C 0.788 176.899 176.117 -0.010 0.000 1.129 220 I CA 0.960 62.280 61.300 0.033 0.000 1.455 220 I CB -0.419 37.649 38.000 0.115 0.000 1.111 220 I HN 0.283 nan 8.210 nan 0.000 0.433 221 Q N 1.590 121.355 119.800 -0.060 0.000 3.064 221 Q HA 0.266 4.606 4.340 -0.001 0.000 0.258 221 Q C -1.870 174.077 176.000 -0.089 0.000 0.972 221 Q CA -1.471 54.293 55.803 -0.065 0.000 0.761 221 Q CB 1.584 30.279 28.738 -0.071 0.000 1.281 221 Q HN 0.217 nan 8.270 nan 0.000 0.455 222 P HA -0.078 nan 4.420 nan 0.000 0.226 222 P C -0.093 177.160 177.300 -0.078 0.000 1.153 222 P CA 0.681 63.727 63.100 -0.090 0.000 0.777 222 P CB 0.710 32.354 31.700 -0.094 0.000 0.794 223 R N -0.142 120.320 120.500 -0.063 0.000 2.621 223 R HA 0.496 4.836 4.340 -0.001 0.000 0.292 223 R C -0.244 176.029 176.300 -0.046 0.000 0.969 223 R CA -0.421 55.648 56.100 -0.052 0.000 0.887 223 R CB 1.803 32.079 30.300 -0.040 0.000 1.180 223 R HN -0.050 nan 8.270 nan 0.000 0.450 224 T N -1.081 113.447 114.554 -0.042 0.000 2.812 224 T HA 0.516 4.865 4.350 -0.001 0.000 0.282 224 T C 0.415 175.107 174.700 -0.014 0.000 0.990 224 T CA -0.927 61.153 62.100 -0.033 0.000 0.960 224 T CB 1.926 70.767 68.868 -0.045 0.000 0.948 224 T HN 0.628 nan 8.240 nan 0.000 0.438 225 G N 1.047 109.845 108.800 -0.003 0.000 2.432 225 G HA2 0.487 4.446 3.960 -0.001 0.000 0.257 225 G HA3 0.487 4.446 3.960 -0.001 0.000 0.257 225 G C 0.075 175.004 174.900 0.049 0.000 1.238 225 G CA -0.553 44.555 45.100 0.014 0.000 0.838 225 G HN 1.557 nan 8.290 nan 0.000 0.547 226 S N 0.082 115.833 115.700 0.085 0.000 2.753 226 S HA 0.003 4.472 4.470 -0.001 0.000 0.147 226 S C -0.620 174.145 174.600 0.276 0.000 0.980 226 S CA -0.663 57.679 58.200 0.238 0.000 1.044 226 S CB 0.229 63.563 63.200 0.222 0.000 1.715 226 S HN 0.531 nan 8.310 nan 0.000 0.515 227 D N 1.618 122.078 120.400 0.099 0.000 2.977 227 D HA 0.117 4.756 4.640 -0.001 0.000 0.241 227 D C 1.372 177.703 176.300 0.051 0.000 1.206 227 D CA 0.084 54.119 54.000 0.058 0.000 0.902 227 D CB -0.215 40.589 40.800 0.006 0.000 1.131 227 D HN 0.658 nan 8.370 nan 0.000 0.447 228 H N -0.216 118.847 119.070 -0.012 0.000 2.489 228 H HA -0.089 4.466 4.556 -0.001 0.000 0.293 228 H C 1.691 177.014 175.328 -0.009 0.000 1.066 228 H CA 0.668 56.710 56.048 -0.011 0.000 1.305 228 H CB 0.268 30.023 29.762 -0.012 0.000 1.386 228 H HN 0.450 nan 8.280 nan 0.000 0.551 229 M N 0.637 120.303 119.600 0.111 0.000 2.319 229 M HA -0.020 4.460 4.480 -0.001 0.000 0.265 229 M C 0.360 176.679 176.300 0.032 0.000 1.068 229 M CA 0.585 55.920 55.300 0.057 0.000 1.118 229 M CB 0.547 33.170 32.600 0.038 0.000 1.395 229 M HN -0.106 nan 8.290 nan 0.000 0.435 230 V N -0.106 119.822 119.914 0.023 0.000 2.667 230 V HA 0.514 4.633 4.120 -0.001 0.000 0.308 230 V C -0.058 176.035 176.094 -0.002 0.000 1.048 230 V CA -0.538 61.767 62.300 0.008 0.000 0.928 230 V CB 1.844 33.670 31.823 0.005 0.000 1.004 230 V HN 0.365 nan 8.190 nan 0.000 0.444 231 S N 0.000 115.698 115.700 -0.003 0.000 2.498 231 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 231 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 231 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517