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 3jse_1_P 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 TGTDHMFS 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 0.000 176.603 176.600 0.005 0.000 0.988 4 K CA 0.000 56.290 56.287 0.004 0.000 0.838 4 K CB 0.000 32.502 32.500 0.004 0.000 1.064 5 R N 1.540 122.042 120.500 0.005 0.000 2.075 5 R HA -0.017 4.320 4.340 -0.005 0.000 0.232 5 R C 1.752 178.056 176.300 0.006 0.000 1.126 5 R CA 1.771 57.875 56.100 0.005 0.000 0.963 5 R CB -0.172 30.130 30.300 0.004 0.000 0.858 5 R HN 0.658 nan 8.270 nan 0.000 0.435 6 A N 1.303 124.126 122.820 0.005 0.000 1.902 6 A HA -0.103 4.214 4.320 -0.005 0.000 0.217 6 A C 2.385 179.975 177.584 0.009 0.000 1.181 6 A CA 1.600 53.640 52.037 0.006 0.000 0.623 6 A CB -0.782 18.220 19.000 0.003 0.000 0.818 6 A HN 0.383 nan 8.150 nan 0.000 0.443 7 A N -0.078 122.747 122.820 0.008 0.000 1.892 7 A HA -0.167 4.150 4.320 -0.005 0.000 0.218 7 A C 2.190 179.783 177.584 0.014 0.000 1.188 7 A CA 1.746 53.789 52.037 0.010 0.000 0.631 7 A CB -0.725 18.281 19.000 0.009 0.000 0.822 7 A HN 0.495 nan 8.150 nan 0.000 0.447 8 L N -0.682 120.549 121.223 0.014 0.000 2.046 8 L HA -0.191 4.146 4.340 -0.005 0.000 0.208 8 L C 2.521 179.403 176.870 0.021 0.000 1.077 8 L CA 1.353 56.203 54.840 0.017 0.000 0.747 8 L CB -0.455 41.613 42.059 0.014 0.000 0.896 8 L HN 0.413 nan 8.230 nan 0.000 0.432 9 I N -0.931 119.649 120.570 0.018 0.000 2.252 9 I HA -0.273 3.894 4.170 -0.005 0.000 0.245 9 I C 2.620 178.753 176.117 0.026 0.000 1.102 9 I CA 0.879 62.191 61.300 0.020 0.000 1.385 9 I CB -0.222 37.787 38.000 0.014 0.000 1.064 9 I HN 0.295 nan 8.210 nan 0.000 0.414 10 Q N 1.379 121.192 119.800 0.022 0.000 2.096 10 Q HA -0.193 4.144 4.340 -0.005 0.000 0.204 10 Q C 1.916 177.935 176.000 0.032 0.000 0.982 10 Q CA 1.774 57.592 55.803 0.024 0.000 0.850 10 Q CB -0.228 28.520 28.738 0.017 0.000 0.901 10 Q HN 0.407 nan 8.270 nan 0.000 0.422 11 N N -0.267 118.453 118.700 0.032 0.000 2.069 11 N HA -0.145 4.592 4.740 -0.005 0.000 0.191 11 N C 1.736 177.285 175.510 0.065 0.000 1.031 11 N CA 1.195 54.269 53.050 0.040 0.000 0.852 11 N CB -0.442 38.066 38.487 0.036 0.000 1.018 11 N HN 0.270 nan 8.380 nan 0.000 0.423 12 L N 0.834 122.097 121.223 0.067 0.000 2.013 12 L HA -0.177 4.159 4.340 -0.005 0.000 0.212 12 L C 2.460 179.407 176.870 0.128 0.000 1.073 12 L CA 1.401 56.298 54.840 0.096 0.000 0.753 12 L CB -0.215 41.875 42.059 0.052 0.000 0.890 12 L HN 0.194 nan 8.230 nan 0.000 0.432 13 R N -0.615 119.937 120.500 0.086 0.000 2.093 13 R HA -0.096 4.241 4.340 -0.005 0.000 0.224 13 R C 1.876 178.225 176.300 0.083 0.000 1.101 13 R CA 1.057 57.210 56.100 0.089 0.000 0.979 13 R CB -0.304 30.030 30.300 0.058 0.000 0.877 13 R HN 0.337 nan 8.270 nan 0.000 0.441 14 D N 0.510 120.945 120.400 0.057 0.000 2.158 14 D HA -0.125 4.512 4.640 -0.005 0.000 0.197 14 D C 1.788 178.099 176.300 0.017 0.000 0.995 14 D CA 1.444 55.463 54.000 0.032 0.000 0.846 14 D CB -0.102 40.710 40.800 0.020 0.000 0.941 14 D HN 0.069 nan 8.370 nan 0.000 0.456 15 S N -0.748 114.978 115.700 0.044 0.000 2.377 15 S HA -0.078 4.389 4.470 -0.005 0.000 0.223 15 S C 0.383 174.859 174.600 -0.207 0.000 1.030 15 S CA 0.506 58.675 58.200 -0.051 0.000 0.970 15 S CB -0.041 63.188 63.200 0.048 0.000 0.830 15 S HN 0.247 nan 8.310 nan 0.000 0.473 16 Y N 2.518 122.820 120.300 0.002 0.000 2.721 16 Y HA 0.379 4.926 4.550 -0.006 0.000 0.328 16 Y C 0.810 176.716 175.900 0.011 0.000 1.003 16 Y CA -1.061 57.040 58.100 0.001 0.000 1.275 16 Y CB 0.305 38.765 38.460 -0.000 0.000 1.097 16 Y HN 0.089 nan 8.280 nan 0.000 0.514 17 T N -2.685 111.916 114.554 0.078 0.000 2.880 17 T HA 0.178 4.525 4.350 -0.005 0.000 0.279 17 T C 1.154 175.905 174.700 0.084 0.000 0.990 17 T CA -0.647 61.496 62.100 0.071 0.000 0.938 17 T CB 1.395 70.281 68.868 0.029 0.000 1.206 17 T HN 0.490 nan 8.240 nan 0.000 0.573 18 E N 0.238 120.490 120.200 0.086 0.000 2.204 18 E HA -0.129 4.217 4.350 -0.005 0.000 0.194 18 E C 2.021 178.664 176.600 0.071 0.000 0.989 18 E CA 1.844 58.310 56.400 0.109 0.000 0.824 18 E CB -0.671 29.088 29.700 0.098 0.000 0.756 18 E HN 0.888 nan 8.360 nan 0.000 0.477 19 T N -1.666 112.906 114.554 0.030 0.000 2.995 19 T HA 0.006 4.353 4.350 -0.005 0.000 0.269 19 T C 2.110 176.822 174.700 0.021 0.000 1.091 19 T CA 0.997 63.127 62.100 0.049 0.000 1.128 19 T CB -0.077 68.802 68.868 0.018 0.000 0.891 19 T HN -0.057 nan 8.240 nan 0.000 0.492 20 S N 2.561 118.256 115.700 -0.008 0.000 2.348 20 S HA -0.131 4.336 4.470 -0.005 0.000 0.221 20 S C 2.560 177.108 174.600 -0.087 0.000 1.033 20 S CA 1.560 59.728 58.200 -0.054 0.000 1.010 20 S CB -0.559 62.620 63.200 -0.034 0.000 0.891 20 S HN 0.839 nan 8.310 nan 0.000 0.442 21 S N 1.195 116.866 115.700 -0.049 0.000 2.406 21 S HA 0.008 4.475 4.470 -0.005 0.000 0.228 21 S C 1.624 176.019 174.600 -0.343 0.000 1.020 21 S CA 0.530 58.621 58.200 -0.181 0.000 0.965 21 S CB -0.627 62.550 63.200 -0.039 0.000 0.798 21 S HN 0.409 nan 8.310 nan 0.000 0.488 22 F N 3.356 123.117 119.950 -0.314 0.000 2.113 22 F HA 0.168 4.691 4.527 -0.005 0.000 0.297 22 F C 2.560 178.171 175.800 -0.316 0.000 1.103 22 F CA 0.332 58.134 58.000 -0.329 0.000 1.248 22 F CB -1.174 37.696 39.000 -0.216 0.000 0.999 22 F HN 0.254 nan 8.300 nan 0.000 0.475 23 A N 0.251 122.876 122.820 -0.325 0.000 1.896 23 A HA -0.271 4.046 4.320 -0.005 0.000 0.220 23 A C 2.378 179.680 177.584 -0.469 0.000 1.206 23 A CA 2.850 54.659 52.037 -0.380 0.000 0.647 23 A CB -1.563 17.303 19.000 -0.223 0.000 0.828 23 A HN 0.285 nan 8.150 nan 0.000 0.455 24 V N 0.360 119.969 119.914 -0.507 0.000 2.332 24 V HA -0.265 3.851 4.120 -0.005 0.000 0.248 24 V C 2.414 177.963 176.094 -0.907 0.000 1.055 24 V CA 1.908 63.775 62.300 -0.721 0.000 1.038 24 V CB -0.663 30.655 31.823 -0.840 0.000 0.651 24 V HN 0.555 nan 8.190 nan 0.000 0.450 25 I N -0.222 119.873 120.570 -0.791 0.000 2.439 25 I HA -0.141 4.026 4.170 -0.005 0.000 0.251 25 I C 2.483 178.375 176.117 -0.376 0.000 1.139 25 I CA 1.336 62.287 61.300 -0.582 0.000 1.438 25 I CB -1.040 36.672 38.000 -0.479 0.000 1.085 25 I HN 0.476 nan 8.210 nan 0.000 0.427 26 E N 0.566 120.435 120.200 -0.551 0.000 2.072 26 E HA -0.266 4.081 4.350 -0.005 0.000 0.191 26 E C 2.006 178.471 176.600 -0.225 0.000 0.985 26 E CA 1.200 57.340 56.400 -0.434 0.000 0.801 26 E CB 0.012 29.362 29.700 -0.583 0.000 0.750 26 E HN 0.326 nan 8.360 nan 0.000 0.452 27 E N 0.495 120.557 120.200 -0.229 0.000 2.077 27 E HA -0.188 4.159 4.350 -0.005 0.000 0.193 27 E C 1.590 178.252 176.600 0.104 0.000 0.989 27 E CA 1.252 57.603 56.400 -0.081 0.000 0.800 27 E CB -0.288 29.349 29.700 -0.106 0.000 0.746 27 E HN 0.261 nan 8.360 nan 0.000 0.452 28 W N 0.729 121.951 121.300 -0.130 0.000 2.363 28 W HA 0.078 4.735 4.660 -0.005 0.000 0.296 28 W C 2.452 178.925 176.519 -0.076 0.000 1.212 28 W CA 1.180 58.467 57.345 -0.096 0.000 1.260 28 W CB -1.313 28.087 29.460 -0.100 0.000 1.131 28 W HN 0.267 nan 8.180 nan 0.000 0.530 29 A N -0.199 122.701 122.820 0.134 0.000 1.933 29 A HA 0.100 4.417 4.320 -0.005 0.000 0.218 29 A C 2.058 179.664 177.584 0.036 0.000 1.175 29 A CA 2.554 54.630 52.037 0.065 0.000 0.628 29 A CB -0.796 18.218 19.000 0.023 0.000 0.814 29 A HN 0.125 nan 8.150 nan 0.000 0.444 30 A N -1.311 121.522 122.820 0.022 0.000 2.686 30 A HA 0.481 4.798 4.320 -0.005 0.000 0.221 30 A C 2.323 179.917 177.584 0.018 0.000 2.249 30 A CA 1.014 53.057 52.037 0.009 0.000 1.005 30 A CB -1.369 17.622 19.000 -0.014 0.000 1.391 30 A HN 0.713 nan 8.150 nan 0.000 0.536 31 G N -0.502 108.308 108.800 0.017 0.000 2.553 31 G HA2 -0.245 3.711 3.960 -0.005 0.000 0.218 31 G HA3 -0.245 3.711 3.960 -0.005 0.000 0.218 31 G C 1.512 176.428 174.900 0.027 0.000 1.195 31 G CA 2.165 47.277 45.100 0.021 0.000 0.779 31 G HN 0.480 nan 8.290 nan 0.000 0.577 32 T N 1.276 115.861 114.554 0.052 0.000 2.708 32 T HA -0.047 4.299 4.350 -0.005 0.000 0.266 32 T C 2.459 177.144 174.700 -0.025 0.000 1.037 32 T CA 1.140 63.249 62.100 0.016 0.000 1.146 32 T CB -0.261 68.617 68.868 0.016 0.000 0.865 32 T HN 0.148 nan 8.240 nan 0.000 0.435 33 L N 0.595 121.809 121.223 -0.015 0.000 2.131 33 L HA -0.137 4.200 4.340 -0.005 0.000 0.210 33 L C 2.950 179.814 176.870 -0.011 0.000 1.092 33 L CA 1.305 56.130 54.840 -0.025 0.000 0.759 33 L CB -0.480 41.574 42.059 -0.010 0.000 0.903 33 L HN 0.316 nan 8.230 nan 0.000 0.435 34 Q N -0.464 119.336 119.800 -0.001 0.000 2.046 34 Q HA -0.258 4.079 4.340 -0.005 0.000 0.200 34 Q C 2.141 178.143 176.000 0.004 0.000 0.975 34 Q CA 1.677 57.481 55.803 0.002 0.000 0.836 34 Q CB 0.038 28.779 28.738 0.005 0.000 0.896 34 Q HN 0.316 nan 8.270 nan 0.000 0.428 35 E N 0.975 121.178 120.200 0.005 0.000 2.110 35 E HA -0.168 4.179 4.350 -0.005 0.000 0.193 35 E C 1.623 178.233 176.600 0.016 0.000 0.988 35 E CA 1.139 57.545 56.400 0.011 0.000 0.804 35 E CB -0.284 29.422 29.700 0.011 0.000 0.745 35 E HN 0.365 nan 8.360 nan 0.000 0.458 36 I N 0.597 121.171 120.570 0.006 0.000 2.208 36 I HA -0.241 3.926 4.170 -0.005 0.000 0.245 36 I C 2.601 178.727 176.117 0.015 0.000 1.097 36 I CA 1.665 62.977 61.300 0.019 0.000 1.363 36 I CB -0.296 37.698 38.000 -0.010 0.000 1.051 36 I HN 0.256 nan 8.210 nan 0.000 0.413 37 E N 0.804 121.006 120.200 0.003 0.000 2.106 37 E HA -0.156 4.191 4.350 -0.005 0.000 0.192 37 E C 2.298 178.900 176.600 0.002 0.000 0.984 37 E CA 1.048 57.447 56.400 -0.001 0.000 0.806 37 E CB -0.135 29.564 29.700 -0.003 0.000 0.750 37 E HN 0.524 nan 8.360 nan 0.000 0.458 38 G N 1.299 110.104 108.800 0.008 0.000 2.418 38 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.217 38 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.217 38 G C 1.565 176.473 174.900 0.013 0.000 1.158 38 G CA 0.737 45.843 45.100 0.011 0.000 0.771 38 G HN 0.217 nan 8.290 nan 0.000 0.545 39 I N 1.410 121.995 120.570 0.024 0.000 2.226 39 I HA -0.180 3.987 4.170 -0.005 0.000 0.245 39 I C 3.301 179.413 176.117 -0.007 0.000 1.100 39 I CA 0.906 62.224 61.300 0.030 0.000 1.374 39 I CB -0.224 37.828 38.000 0.088 0.000 1.057 39 I HN 0.245 nan 8.210 nan 0.000 0.413 40 A N 0.813 123.623 122.820 -0.016 0.000 1.883 40 A HA -0.219 4.098 4.320 -0.005 0.000 0.217 40 A C 2.309 179.875 177.584 -0.031 0.000 1.186 40 A CA 1.633 53.645 52.037 -0.040 0.000 0.624 40 A CB -0.348 18.631 19.000 -0.035 0.000 0.822 40 A HN 0.213 nan 8.150 nan 0.000 0.444 41 K N -0.204 120.187 120.400 -0.014 0.000 2.057 41 K HA 0.033 4.350 4.320 -0.005 0.000 0.206 41 K C 2.293 178.892 176.600 -0.002 0.000 1.050 41 K CA 1.282 57.564 56.287 -0.007 0.000 0.935 41 K CB -0.989 31.510 32.500 -0.001 0.000 0.715 41 K HN 0.442 nan 8.250 nan 0.000 0.439 42 A N 1.602 124.422 122.820 0.001 0.000 1.908 42 A HA -0.147 4.169 4.320 -0.005 0.000 0.218 42 A C 2.413 179.999 177.584 0.003 0.000 1.181 42 A CA 2.345 54.385 52.037 0.005 0.000 0.627 42 A CB -0.611 18.394 19.000 0.009 0.000 0.818 42 A HN 0.317 nan 8.150 nan 0.000 0.445 43 A N -0.469 122.344 122.820 -0.012 0.000 1.897 43 A HA 0.284 4.601 4.320 -0.005 0.000 0.215 43 A C 2.501 180.091 177.584 0.011 0.000 1.181 43 A CA 1.764 53.791 52.037 -0.017 0.000 0.620 43 A CB -0.973 17.988 19.000 -0.065 0.000 0.821 43 A HN 1.037 nan 8.150 nan 0.000 0.443 44 A N -0.339 122.479 122.820 -0.004 0.000 1.902 44 A HA -0.194 4.123 4.320 -0.005 0.000 0.217 44 A C 2.036 179.657 177.584 0.062 0.000 1.181 44 A CA 1.794 53.838 52.037 0.012 0.000 0.623 44 A CB -0.516 18.476 19.000 -0.014 0.000 0.818 44 A HN 0.642 nan 8.150 nan 0.000 0.443 45 E N -0.271 119.953 120.200 0.039 0.000 2.047 45 E HA -0.121 4.225 4.350 -0.005 0.000 0.191 45 E C 2.250 178.879 176.600 0.050 0.000 0.987 45 E CA 0.933 57.358 56.400 0.040 0.000 0.799 45 E CB -0.238 29.476 29.700 0.024 0.000 0.752 45 E HN 0.534 nan 8.360 nan 0.000 0.449 46 A N 1.175 124.023 122.820 0.048 0.000 1.940 46 A HA -0.252 4.064 4.320 -0.005 0.000 0.219 46 A C 2.124 179.747 177.584 0.065 0.000 1.176 46 A CA 1.796 53.861 52.037 0.046 0.000 0.631 46 A CB -0.980 18.039 19.000 0.032 0.000 0.814 46 A HN 0.481 nan 8.150 nan 0.000 0.446 47 H N -0.321 118.748 119.070 -0.003 0.000 2.387 47 H HA -0.114 4.439 4.556 -0.005 0.000 0.299 47 H C 2.261 177.592 175.328 0.005 0.000 1.090 47 H CA 1.717 57.764 56.048 -0.002 0.000 1.332 47 H CB -0.326 29.426 29.762 -0.017 0.000 1.386 47 H HN 0.437 nan 8.280 nan 0.000 0.516 48 G N 0.142 108.987 108.800 0.075 0.000 2.408 48 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.217 48 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.217 48 G C 1.950 176.843 174.900 -0.012 0.000 1.150 48 G CA 0.835 45.953 45.100 0.030 0.000 0.776 48 G HN 0.331 nan 8.290 nan 0.000 0.542 49 V N 1.151 121.066 119.914 0.002 0.000 2.295 49 V HA -0.167 3.950 4.120 -0.005 0.000 0.246 49 V C 2.779 178.879 176.094 0.010 0.000 1.049 49 V CA 1.670 63.977 62.300 0.011 0.000 1.024 49 V CB -0.379 31.458 31.823 0.025 0.000 0.648 49 V HN 0.385 nan 8.190 nan 0.000 0.447 50 I N -0.484 120.076 120.570 -0.017 0.000 2.315 50 I HA -0.212 3.955 4.170 -0.005 0.000 0.248 50 I C 2.703 178.763 176.117 -0.095 0.000 1.117 50 I CA 1.473 62.766 61.300 -0.011 0.000 1.404 50 I CB -0.438 37.529 38.000 -0.055 0.000 1.071 50 I HN 0.188 nan 8.210 nan 0.000 0.419 51 R N 1.354 121.743 120.500 -0.184 0.000 2.091 51 R HA -0.144 4.193 4.340 -0.005 0.000 0.238 51 R C 0.738 176.998 176.300 -0.066 0.000 1.136 51 R CA 1.477 57.478 56.100 -0.165 0.000 0.959 51 R CB -0.126 30.077 30.300 -0.162 0.000 0.856 51 R HN 0.363 nan 8.270 nan 0.000 0.437 52 N N 0.790 119.473 118.700 -0.029 0.000 2.597 52 N HA 0.065 4.802 4.740 -0.005 0.000 0.269 52 N C -1.118 174.410 175.510 0.030 0.000 1.204 52 N CA 0.233 53.284 53.050 0.001 0.000 0.947 52 N CB 1.165 39.656 38.487 0.006 0.000 1.258 52 N HN 0.011 nan 8.380 nan 0.000 0.508 53 S N -0.434 115.298 115.700 0.054 0.000 2.547 53 S HA 0.408 4.875 4.470 -0.005 0.000 0.281 53 S C -0.167 174.532 174.600 0.166 0.000 1.118 53 S CA -0.643 57.636 58.200 0.132 0.000 0.947 53 S CB 2.307 65.661 63.200 0.257 0.000 1.053 53 S HN 0.037 nan 8.310 nan 0.000 0.482 54 T N 3.145 117.794 114.554 0.157 0.000 2.767 54 T HA 0.446 4.793 4.350 -0.005 0.000 0.284 54 T C -1.216 173.636 174.700 0.254 0.000 0.973 54 T CA -0.204 61.994 62.100 0.162 0.000 0.996 54 T CB 0.205 69.122 68.868 0.081 0.000 0.927 54 T HN 0.404 nan 8.240 nan 0.000 0.456 55 Y N 1.812 122.111 120.300 -0.003 0.000 2.328 55 Y HA 0.599 5.146 4.550 -0.005 0.000 0.337 55 Y C 0.813 176.713 175.900 -0.000 0.000 1.008 55 Y CA -0.728 57.371 58.100 -0.000 0.000 1.129 55 Y CB 1.283 39.745 38.460 0.003 0.000 1.185 55 Y HN 0.838 nan 8.280 nan 0.000 0.476 56 G N 2.482 111.315 108.800 0.055 0.000 2.932 56 G HA2 0.296 4.253 3.960 -0.005 0.000 0.283 56 G HA3 0.296 4.253 3.960 -0.005 0.000 0.283 56 G C 0.557 175.458 174.900 0.001 0.000 1.336 56 G CA -0.788 44.329 45.100 0.030 0.000 1.056 56 G HN 0.618 nan 8.290 nan 0.000 0.522 57 R N -0.762 119.738 120.500 0.000 0.000 2.159 57 R HA -0.113 4.224 4.340 -0.005 0.000 0.237 57 R C 2.799 179.079 176.300 -0.034 0.000 1.131 57 R CA 1.347 57.442 56.100 -0.008 0.000 0.982 57 R CB -0.387 29.911 30.300 -0.004 0.000 0.868 57 R HN 0.537 nan 8.270 nan 0.000 0.453 58 A N 0.689 123.480 122.820 -0.049 0.000 1.971 58 A HA -0.278 4.039 4.320 -0.005 0.000 0.222 58 A C 1.922 179.443 177.584 -0.105 0.000 1.182 58 A CA 1.694 53.689 52.037 -0.070 0.000 0.649 58 A CB -0.359 18.596 19.000 -0.075 0.000 0.818 58 A HN 0.296 nan 8.150 nan 0.000 0.458 59 Q N -1.039 118.666 119.800 -0.159 0.000 2.378 59 Q HA 0.288 4.625 4.340 -0.005 0.000 0.205 59 Q C 1.980 177.915 176.000 -0.108 0.000 0.954 59 Q CA 1.041 56.701 55.803 -0.239 0.000 0.901 59 Q CB -0.429 27.955 28.738 -0.590 0.000 0.981 59 Q HN 0.662 nan 8.270 nan 0.000 0.483 60 A N 0.195 122.984 122.820 -0.051 0.000 2.206 60 A HA -0.063 4.254 4.320 -0.005 0.000 0.211 60 A C 1.372 178.935 177.584 -0.035 0.000 1.158 60 A CA 0.666 52.689 52.037 -0.023 0.000 0.761 60 A CB 0.004 19.000 19.000 -0.005 0.000 0.801 60 A HN 0.288 nan 8.150 nan 0.000 0.473 61 E N -0.600 119.574 120.200 -0.044 0.000 2.460 61 E HA 0.058 4.405 4.350 -0.005 0.000 0.200 61 E C 0.360 176.937 176.600 -0.038 0.000 1.011 61 E CA 0.253 56.630 56.400 -0.038 0.000 0.912 61 E CB 0.257 29.935 29.700 -0.037 0.000 0.953 61 E HN 0.689 nan 8.360 nan 0.000 0.494 62 K N -0.082 120.291 120.400 -0.045 0.000 2.477 62 K HA 0.437 4.754 4.320 -0.005 0.000 0.255 62 K C -1.058 175.526 176.600 -0.027 0.000 0.952 62 K CA -0.682 55.584 56.287 -0.034 0.000 0.826 62 K CB 2.201 34.682 32.500 -0.031 0.000 1.331 62 K HN -0.283 nan 8.250 nan 0.000 0.437 63 S N 3.441 119.134 115.700 -0.012 0.000 2.452 63 S HA 0.313 4.780 4.470 -0.005 0.000 0.284 63 S C -2.376 172.254 174.600 0.049 0.000 1.171 63 S CA -1.168 57.041 58.200 0.015 0.000 1.064 63 S CB 0.769 63.973 63.200 0.007 0.000 0.967 63 S HN 0.510 nan 8.310 nan 0.000 0.484 64 P HA 0.115 nan 4.420 nan 0.000 0.264 64 P C 0.203 177.545 177.300 0.070 0.000 1.229 64 P CA 0.036 63.177 63.100 0.067 0.000 0.780 64 P CB 0.439 32.194 31.700 0.091 0.000 0.808 65 E N 1.915 122.140 120.200 0.042 0.000 2.268 65 E HA -0.206 4.141 4.350 -0.005 0.000 0.195 65 E C 1.734 178.352 176.600 0.029 0.000 0.995 65 E CA 0.682 57.104 56.400 0.036 0.000 0.836 65 E CB 0.096 29.810 29.700 0.023 0.000 0.763 65 E HN 0.589 nan 8.360 nan 0.000 0.491 66 Q N 0.534 120.350 119.800 0.026 0.000 2.084 66 Q HA -0.164 4.173 4.340 -0.005 0.000 0.202 66 Q C 2.192 178.195 176.000 0.005 0.000 0.978 66 Q CA 0.973 56.786 55.803 0.018 0.000 0.844 66 Q CB 0.120 28.870 28.738 0.020 0.000 0.898 66 Q HN 0.328 nan 8.270 nan 0.000 0.426 67 L N 0.104 121.327 121.223 -0.001 0.000 2.072 67 L HA -0.164 4.173 4.340 -0.005 0.000 0.205 67 L C 2.438 179.252 176.870 -0.094 0.000 1.079 67 L CA 0.675 55.469 54.840 -0.076 0.000 0.752 67 L CB -0.589 41.388 42.059 -0.137 0.000 0.906 67 L HN 0.269 nan 8.230 nan 0.000 0.436 68 L N 0.229 121.448 121.223 -0.007 0.000 2.079 68 L HA -0.163 4.173 4.340 -0.005 0.000 0.210 68 L C 2.689 179.570 176.870 0.018 0.000 1.081 68 L CA 1.507 56.365 54.840 0.030 0.000 0.752 68 L CB -1.086 41.017 42.059 0.073 0.000 0.896 68 L HN 0.306 nan 8.230 nan 0.000 0.433 69 G N -0.677 108.132 108.800 0.015 0.000 2.404 69 G HA2 -0.173 3.783 3.960 -0.005 0.000 0.215 69 G HA3 -0.173 3.783 3.960 -0.005 0.000 0.215 69 G C 1.598 176.511 174.900 0.021 0.000 1.174 69 G CA 0.815 45.927 45.100 0.020 0.000 0.780 69 G HN 0.165 nan 8.290 nan 0.000 0.537 70 V N 1.026 120.944 119.914 0.007 0.000 2.255 70 V HA -0.174 3.943 4.120 -0.005 0.000 0.247 70 V C 2.962 179.079 176.094 0.038 0.000 1.051 70 V CA 1.735 64.043 62.300 0.012 0.000 1.018 70 V CB -0.536 31.278 31.823 -0.014 0.000 0.641 70 V HN 0.336 nan 8.190 nan 0.000 0.445 71 L N -0.547 120.682 121.223 0.011 0.000 2.017 71 L HA -0.256 4.081 4.340 -0.005 0.000 0.208 71 L C 2.661 179.594 176.870 0.105 0.000 1.073 71 L CA 2.035 56.912 54.840 0.062 0.000 0.745 71 L CB -0.634 41.427 42.059 0.004 0.000 0.894 71 L HN 0.349 nan 8.230 nan 0.000 0.432 72 Q N 0.212 120.052 119.800 0.067 0.000 2.170 72 Q HA -0.240 4.097 4.340 -0.005 0.000 0.203 72 Q C 2.234 178.269 176.000 0.058 0.000 0.976 72 Q CA 1.583 57.421 55.803 0.058 0.000 0.858 72 Q CB -0.115 28.648 28.738 0.040 0.000 0.907 72 Q HN 0.237 nan 8.270 nan 0.000 0.433 73 R N -1.383 119.159 120.500 0.070 0.000 2.075 73 R HA -0.172 4.165 4.340 -0.005 0.000 0.232 73 R C 2.008 178.365 176.300 0.095 0.000 1.126 73 R CA 1.379 57.521 56.100 0.069 0.000 0.963 73 R CB -0.392 29.947 30.300 0.065 0.000 0.858 73 R HN 0.425 nan 8.270 nan 0.000 0.435 74 Y N 1.317 121.616 120.300 -0.001 0.000 2.200 74 Y HA -0.220 4.327 4.550 -0.006 0.000 0.290 74 Y C 2.334 178.231 175.900 -0.004 0.000 1.137 74 Y CA 1.995 60.091 58.100 -0.007 0.000 1.163 74 Y CB -0.290 38.165 38.460 -0.009 0.000 0.988 74 Y HN 0.163 nan 8.280 nan 0.000 0.518 75 Q N -0.096 119.678 119.800 -0.044 0.000 2.124 75 Q HA -0.211 4.125 4.340 -0.005 0.000 0.202 75 Q C 1.411 177.353 176.000 -0.097 0.000 0.977 75 Q CA 1.976 57.707 55.803 -0.121 0.000 0.850 75 Q CB -0.097 28.632 28.738 -0.014 0.000 0.901 75 Q HN 0.479 nan 8.270 nan 0.000 0.429 76 D N 0.444 120.823 120.400 -0.034 0.000 2.144 76 D HA -0.146 4.491 4.640 -0.005 0.000 0.200 76 D C 1.890 178.197 176.300 0.011 0.000 0.978 76 D CA 0.651 54.662 54.000 0.020 0.000 0.833 76 D CB -0.183 40.634 40.800 0.029 0.000 0.961 76 D HN 0.243 nan 8.370 nan 0.000 0.470 77 L N 0.612 121.796 121.223 -0.065 0.000 1.994 77 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 77 L C 2.258 179.034 176.870 -0.157 0.000 1.071 77 L CA 1.628 56.409 54.840 -0.099 0.000 0.745 77 L CB -0.437 41.554 42.059 -0.113 0.000 0.892 77 L HN 0.038 nan 8.230 nan 0.000 0.431 78 C N -0.427 118.690 119.300 -0.303 0.000 2.401 78 C HA -0.257 4.199 4.460 -0.005 0.000 0.276 78 C C 2.730 177.666 174.990 -0.089 0.000 1.233 78 C CA 1.180 60.032 59.018 -0.278 0.000 1.753 78 C CB -1.710 25.770 27.740 -0.434 0.000 2.029 78 C HN 0.693 nan 8.230 nan 0.000 0.478 79 H N 1.257 120.245 119.070 -0.136 0.000 2.352 79 H HA -0.137 4.416 4.556 -0.005 0.000 0.299 79 H C 1.815 177.164 175.328 0.035 0.000 1.097 79 H CA 1.983 57.994 56.048 -0.061 0.000 1.311 79 H CB -0.163 29.565 29.762 -0.057 0.000 1.377 79 H HN 0.463 nan 8.280 nan 0.000 0.504 80 N N 0.409 119.039 118.700 -0.117 0.000 2.135 80 N HA -0.111 4.626 4.740 -0.005 0.000 0.186 80 N C 2.282 177.800 175.510 0.014 0.000 1.027 80 N CA 1.049 54.032 53.050 -0.111 0.000 0.849 80 N CB -0.573 37.907 38.487 -0.010 0.000 1.002 80 N HN 0.161 nan 8.380 nan 0.000 0.425 81 V N 1.108 121.033 119.914 0.018 0.000 2.332 81 V HA -0.272 3.845 4.120 -0.005 0.000 0.248 81 V C 2.071 178.248 176.094 0.139 0.000 1.055 81 V CA 1.542 63.866 62.300 0.039 0.000 1.038 81 V CB -0.729 30.962 31.823 -0.219 0.000 0.651 81 V HN 0.289 nan 8.190 nan 0.000 0.450 82 Y N 0.167 120.441 120.300 -0.043 0.000 2.128 82 Y HA -0.317 4.230 4.550 -0.005 0.000 0.284 82 Y C 2.627 178.531 175.900 0.007 0.000 1.154 82 Y CA 2.250 60.341 58.100 -0.014 0.000 1.149 82 Y CB -0.467 37.967 38.460 -0.043 0.000 0.976 82 Y HN 0.256 nan 8.280 nan 0.000 0.505 83 C N 0.464 119.878 119.300 0.191 0.000 2.422 83 C HA -0.187 4.270 4.460 -0.005 0.000 0.279 83 C C 2.537 177.550 174.990 0.037 0.000 1.305 83 C CA 1.360 60.433 59.018 0.091 0.000 1.757 83 C CB -1.156 26.563 27.740 -0.034 0.000 1.962 83 C HN 0.646 nan 8.230 nan 0.000 0.499 84 Q N 0.807 120.657 119.800 0.083 0.000 2.083 84 Q HA -0.041 4.295 4.340 -0.005 0.000 0.198 84 Q C 2.573 178.582 176.000 0.016 0.000 0.969 84 Q CA 1.488 57.322 55.803 0.051 0.000 0.838 84 Q CB -0.359 28.478 28.738 0.165 0.000 0.900 84 Q HN 0.701 nan 8.270 nan 0.000 0.436 85 A N 1.645 124.586 122.820 0.202 0.000 1.892 85 A HA -0.254 4.063 4.320 -0.005 0.000 0.218 85 A C 1.962 179.512 177.584 -0.057 0.000 1.188 85 A CA 1.573 53.692 52.037 0.136 0.000 0.631 85 A CB -0.453 18.596 19.000 0.082 0.000 0.822 85 A HN 0.228 nan 8.150 nan 0.000 0.447 86 E N -0.582 119.533 120.200 -0.142 0.000 2.204 86 E HA -0.114 4.233 4.350 -0.005 0.000 0.195 86 E C 2.109 178.664 176.600 -0.076 0.000 0.990 86 E CA 1.471 57.784 56.400 -0.144 0.000 0.821 86 E CB -0.551 29.052 29.700 -0.162 0.000 0.750 86 E HN 0.667 nan 8.360 nan 0.000 0.477 87 T N 1.712 116.245 114.554 -0.036 0.000 2.674 87 T HA -0.113 4.234 4.350 -0.005 0.000 0.265 87 T C 2.129 176.821 174.700 -0.012 0.000 1.039 87 T CA 1.008 63.121 62.100 0.023 0.000 1.150 87 T CB -0.234 68.648 68.868 0.023 0.000 0.864 87 T HN 0.137 nan 8.240 nan 0.000 0.427 88 I N 0.805 121.326 120.570 -0.081 0.000 2.208 88 I HA -0.216 3.951 4.170 -0.005 0.000 0.245 88 I C 2.875 178.994 176.117 0.003 0.000 1.097 88 I CA 1.379 62.644 61.300 -0.059 0.000 1.363 88 I CB -0.446 37.480 38.000 -0.123 0.000 1.051 88 I HN 0.153 nan 8.210 nan 0.000 0.413 89 R N 0.638 121.124 120.500 -0.023 0.000 2.096 89 R HA -0.161 4.176 4.340 -0.005 0.000 0.235 89 R C 2.220 178.490 176.300 -0.050 0.000 1.127 89 R CA 2.027 58.113 56.100 -0.023 0.000 0.968 89 R CB -0.296 29.974 30.300 -0.049 0.000 0.861 89 R HN 0.281 nan 8.270 nan 0.000 0.440 90 T N 0.497 114.990 114.554 -0.102 0.000 2.746 90 T HA -0.086 4.260 4.350 -0.005 0.000 0.267 90 T C 1.833 176.468 174.700 -0.107 0.000 1.039 90 T CA 1.389 63.373 62.100 -0.195 0.000 1.142 90 T CB -0.119 68.457 68.868 -0.487 0.000 0.866 90 T HN 0.039 nan 8.240 nan 0.000 0.444 91 V N 1.264 121.174 119.914 -0.007 0.000 2.343 91 V HA -0.149 3.968 4.120 -0.005 0.000 0.247 91 V C 2.321 178.451 176.094 0.060 0.000 1.051 91 V CA 1.515 63.862 62.300 0.078 0.000 1.036 91 V CB -0.557 31.347 31.823 0.135 0.000 0.654 91 V HN 0.477 nan 8.190 nan 0.000 0.451 92 I N 0.297 120.896 120.570 0.050 0.000 2.133 92 I HA -0.193 3.974 4.170 -0.005 0.000 0.238 92 I C 2.701 178.815 176.117 -0.006 0.000 1.074 92 I CA 1.509 62.826 61.300 0.028 0.000 1.342 92 I CB -0.728 37.291 38.000 0.032 0.000 1.053 92 I HN 0.257 nan 8.210 nan 0.000 0.404 93 A N 1.433 124.244 122.820 -0.015 0.000 1.948 93 A HA -0.198 4.119 4.320 -0.005 0.000 0.220 93 A C 2.240 179.813 177.584 -0.019 0.000 1.177 93 A CA 1.943 53.969 52.037 -0.018 0.000 0.636 93 A CB -1.068 17.918 19.000 -0.023 0.000 0.815 93 A HN 0.657 nan 8.150 nan 0.000 0.449 94 I N -4.559 115.996 120.570 -0.025 0.000 3.564 94 I HA 0.103 4.270 4.170 -0.005 0.000 0.294 94 I C 1.206 177.323 176.117 0.000 0.000 1.289 94 I CA 0.644 61.936 61.300 -0.015 0.000 1.325 94 I CB -0.114 37.874 38.000 -0.020 0.000 1.039 94 I HN 0.125 nan 8.210 nan 0.000 0.474 95 R N 0.896 121.394 120.500 -0.003 0.000 2.596 95 R HA 0.467 4.804 4.340 -0.005 0.000 0.369 95 R C -0.037 176.248 176.300 -0.025 0.000 1.042 95 R CA -0.361 55.736 56.100 -0.005 0.000 1.120 95 R CB 0.684 30.987 30.300 0.005 0.000 1.353 95 R HN 0.291 nan 8.270 nan 0.000 0.564 96 I N 4.246 124.798 120.570 -0.031 0.000 2.517 96 I HA 0.078 4.245 4.170 -0.005 0.000 0.285 96 I C -1.588 174.521 176.117 -0.013 0.000 1.106 96 I CA -1.483 59.790 61.300 -0.045 0.000 1.402 96 I CB 0.556 38.534 38.000 -0.036 0.000 1.399 96 I HN -0.097 nan 8.210 nan 0.000 0.535 97 P HA 0.130 nan 4.420 nan 0.000 0.281 97 P C -0.559 176.752 177.300 0.018 0.000 1.281 97 P CA -0.726 62.370 63.100 -0.006 0.000 0.811 97 P CB 0.500 32.187 31.700 -0.023 0.000 1.154 98 E N 0.136 120.348 120.200 0.020 0.000 2.829 98 E HA -0.200 4.147 4.350 -0.005 0.000 0.264 98 E C -0.257 176.382 176.600 0.065 0.000 0.922 98 E CA 0.295 56.722 56.400 0.045 0.000 0.960 98 E CB -0.121 29.594 29.700 0.024 0.000 0.918 98 E HN 0.398 nan 8.360 nan 0.000 0.497 99 H N 4.234 123.310 119.070 0.011 0.000 3.004 99 H HA 0.130 4.683 4.556 -0.005 0.000 0.316 99 H C -0.636 174.698 175.328 0.010 0.000 1.014 99 H CA 0.786 56.845 56.048 0.017 0.000 1.454 99 H CB 0.419 30.193 29.762 0.020 0.000 1.472 99 H HN 0.375 nan 8.280 nan 0.000 0.571 100 K N 3.109 123.337 120.400 -0.287 0.000 2.533 100 K HA 0.159 4.476 4.320 -0.005 0.000 0.272 100 K C -0.417 176.039 176.600 -0.240 0.000 0.985 100 K CA -0.979 55.219 56.287 -0.148 0.000 0.876 100 K CB 1.664 34.114 32.500 -0.082 0.000 1.452 100 K HN 0.545 nan 8.250 nan 0.000 0.439 101 E N 2.119 122.260 120.200 -0.098 0.000 2.349 101 E HA 0.044 4.390 4.350 -0.005 0.000 0.201 101 E C -0.619 175.950 176.600 -0.052 0.000 1.087 101 E CA 0.147 56.503 56.400 -0.073 0.000 1.128 101 E CB -0.046 29.647 29.700 -0.012 0.000 1.188 101 E HN 0.620 nan 8.360 nan 0.000 0.445 102 E N -0.997 119.165 120.200 -0.062 0.000 2.409 102 E HA 0.241 4.588 4.350 -0.005 0.000 0.280 102 E C -0.954 175.619 176.600 -0.044 0.000 1.079 102 E CA -0.715 55.662 56.400 -0.038 0.000 0.840 102 E CB 0.692 30.380 29.700 -0.021 0.000 1.309 102 E HN -0.186 nan 8.360 nan 0.000 0.447 103 D N 0.484 120.866 120.400 -0.030 0.000 2.723 103 D HA -0.139 4.498 4.640 -0.005 0.000 0.236 103 D C -0.670 175.605 176.300 -0.042 0.000 1.138 103 D CA 0.819 54.800 54.000 -0.031 0.000 0.676 103 D CB -1.284 39.498 40.800 -0.031 0.000 1.069 103 D HN 0.531 nan 8.370 nan 0.000 0.430 104 N N 0.107 118.782 118.700 -0.041 0.000 2.273 104 N HA 0.169 4.905 4.740 -0.005 0.000 0.231 104 N C 1.802 177.293 175.510 -0.031 0.000 1.134 104 N CA -0.265 52.760 53.050 -0.042 0.000 0.856 104 N CB 0.182 38.642 38.487 -0.044 0.000 1.068 104 N HN 0.406 nan 8.380 nan 0.000 0.510 105 L N -0.341 120.862 121.223 -0.033 0.000 2.056 105 L HA -0.043 4.294 4.340 -0.005 0.000 0.207 105 L C 2.326 179.171 176.870 -0.042 0.000 1.078 105 L CA 1.480 56.300 54.840 -0.032 0.000 0.749 105 L CB -0.445 41.594 42.059 -0.033 0.000 0.901 105 L HN 0.220 nan 8.230 nan 0.000 0.433 106 G N -0.734 108.033 108.800 -0.056 0.000 2.394 106 G HA2 -0.134 3.823 3.960 -0.005 0.000 0.215 106 G HA3 -0.134 3.823 3.960 -0.005 0.000 0.215 106 G C 1.580 176.430 174.900 -0.083 0.000 1.165 106 G CA 0.585 45.641 45.100 -0.074 0.000 0.784 106 G HN 0.165 nan 8.290 nan 0.000 0.535 107 V N 1.745 121.610 119.914 -0.082 0.000 2.392 107 V HA -0.176 3.941 4.120 -0.005 0.000 0.249 107 V C 3.302 179.345 176.094 -0.086 0.000 1.059 107 V CA 1.921 64.149 62.300 -0.120 0.000 1.051 107 V CB -0.850 30.925 31.823 -0.078 0.000 0.658 107 V HN 0.465 nan 8.190 nan 0.000 0.455 108 A N -0.039 122.774 122.820 -0.012 0.000 1.877 108 A HA -0.168 4.149 4.320 -0.005 0.000 0.216 108 A C 2.408 179.999 177.584 0.012 0.000 1.186 108 A CA 2.163 54.219 52.037 0.033 0.000 0.620 108 A CB -0.710 18.303 19.000 0.021 0.000 0.822 108 A HN 0.347 nan 8.150 nan 0.000 0.443 109 V N -0.020 119.878 119.914 -0.027 0.000 2.295 109 V HA -0.349 3.768 4.120 -0.005 0.000 0.246 109 V C 2.652 178.722 176.094 -0.040 0.000 1.049 109 V CA 2.303 64.584 62.300 -0.032 0.000 1.024 109 V CB -1.038 30.750 31.823 -0.058 0.000 0.648 109 V HN 0.638 nan 8.190 nan 0.000 0.447 110 Q N -0.823 118.921 119.800 -0.092 0.000 2.014 110 Q HA -0.248 4.088 4.340 -0.005 0.000 0.207 110 Q C 2.358 178.295 176.000 -0.106 0.000 0.993 110 Q CA 2.073 57.797 55.803 -0.133 0.000 0.850 110 Q CB -0.347 28.251 28.738 -0.234 0.000 0.916 110 Q HN 0.701 nan 8.270 nan 0.000 0.417 111 H N -0.224 118.854 119.070 0.012 0.000 2.387 111 H HA -0.065 4.487 4.556 -0.005 0.000 0.299 111 H C 2.064 177.406 175.328 0.022 0.000 1.090 111 H CA 1.357 57.416 56.048 0.018 0.000 1.332 111 H CB -0.383 29.389 29.762 0.016 0.000 1.386 111 H HN 0.355 nan 8.280 nan 0.000 0.516 112 A N 0.649 123.536 122.820 0.112 0.000 1.883 112 A HA -0.133 4.184 4.320 -0.005 0.000 0.217 112 A C 2.855 180.484 177.584 0.074 0.000 1.186 112 A CA 1.981 54.065 52.037 0.079 0.000 0.624 112 A CB -0.864 18.167 19.000 0.051 0.000 0.822 112 A HN 0.236 nan 8.150 nan 0.000 0.444 113 V N -0.093 119.861 119.914 0.065 0.000 2.453 113 V HA -0.164 3.953 4.120 -0.005 0.000 0.247 113 V C 2.468 178.616 176.094 0.090 0.000 1.048 113 V CA 1.525 63.874 62.300 0.082 0.000 1.049 113 V CB -0.673 31.202 31.823 0.087 0.000 0.672 113 V HN 0.547 nan 8.190 nan 0.000 0.457 114 L N -0.185 121.087 121.223 0.083 0.000 2.187 114 L HA -0.210 4.126 4.340 -0.005 0.000 0.213 114 L C 2.546 179.465 176.870 0.082 0.000 1.100 114 L CA 1.578 56.469 54.840 0.084 0.000 0.765 114 L CB -0.525 41.594 42.059 0.100 0.000 0.904 114 L HN 0.309 nan 8.230 nan 0.000 0.437 115 K N 0.860 121.311 120.400 0.086 0.000 2.062 115 K HA -0.151 4.165 4.320 -0.005 0.000 0.205 115 K C 2.061 178.698 176.600 0.062 0.000 1.051 115 K CA 1.428 57.757 56.287 0.071 0.000 0.941 115 K CB -0.041 32.500 32.500 0.068 0.000 0.719 115 K HN 0.416 nan 8.250 nan 0.000 0.440 116 I N -2.064 118.547 120.570 0.069 0.000 2.761 116 I HA -0.084 4.083 4.170 -0.005 0.000 0.261 116 I C 1.824 177.979 176.117 0.064 0.000 1.198 116 I CA 0.787 62.125 61.300 0.064 0.000 1.482 116 I CB -0.173 37.869 38.000 0.070 0.000 1.100 116 I HN 0.003 nan 8.210 nan 0.000 0.445 117 I N 1.803 122.418 120.570 0.075 0.000 2.315 117 I HA -0.220 3.946 4.170 -0.005 0.000 0.248 117 I C 2.079 178.214 176.117 0.031 0.000 1.117 117 I CA 1.334 62.674 61.300 0.068 0.000 1.404 117 I CB -0.473 37.572 38.000 0.074 0.000 1.071 117 I HN 0.223 nan 8.210 nan 0.000 0.419 118 D N 0.637 121.058 120.400 0.034 0.000 2.104 118 D HA -0.259 4.378 4.640 -0.005 0.000 0.194 118 D C 1.980 178.300 176.300 0.035 0.000 0.994 118 D CA 1.373 55.391 54.000 0.030 0.000 0.830 118 D CB -0.239 40.585 40.800 0.040 0.000 0.959 118 D HN 0.408 nan 8.370 nan 0.000 0.452 119 E N -0.029 120.194 120.200 0.038 0.000 2.051 119 E HA -0.187 4.160 4.350 -0.005 0.000 0.192 119 E C 2.187 178.802 176.600 0.024 0.000 0.991 119 E CA 0.570 56.994 56.400 0.040 0.000 0.799 119 E CB -0.165 29.561 29.700 0.044 0.000 0.748 119 E HN 0.098 nan 8.360 nan 0.000 0.449 120 L N 1.460 122.684 121.223 0.001 0.000 1.990 120 L HA -0.241 4.096 4.340 -0.005 0.000 0.213 120 L C 2.052 178.913 176.870 -0.015 0.000 1.072 120 L CA 2.090 56.905 54.840 -0.040 0.000 0.755 120 L CB -0.359 41.664 42.059 -0.060 0.000 0.889 120 L HN 0.179 nan 8.230 nan 0.000 0.432 121 E N -0.574 119.629 120.200 0.005 0.000 2.028 121 E HA -0.191 4.156 4.350 -0.005 0.000 0.191 121 E C 2.171 178.846 176.600 0.126 0.000 0.988 121 E CA 1.772 58.206 56.400 0.057 0.000 0.799 121 E CB -0.172 29.494 29.700 -0.056 0.000 0.755 121 E HN 0.548 nan 8.360 nan 0.000 0.447 122 I N 0.856 121.483 120.570 0.094 0.000 2.315 122 I HA -0.191 3.976 4.170 -0.005 0.000 0.233 122 I C 2.372 178.536 176.117 0.079 0.000 1.067 122 I CA 0.641 62.001 61.300 0.100 0.000 1.376 122 I CB -0.132 37.919 38.000 0.086 0.000 1.143 122 I HN -0.109 nan 8.210 nan 0.000 0.421 123 K N 0.521 120.962 120.400 0.069 0.000 2.063 123 K HA -0.132 4.185 4.320 -0.005 0.000 0.208 123 K C 2.077 178.727 176.600 0.084 0.000 1.048 123 K CA 1.978 58.309 56.287 0.074 0.000 0.928 123 K CB -0.737 31.809 32.500 0.077 0.000 0.713 123 K HN 0.396 nan 8.250 nan 0.000 0.442 124 T N 1.594 116.186 114.554 0.064 0.000 2.866 124 T HA 0.080 4.427 4.350 -0.005 0.000 0.250 124 T C 1.856 176.581 174.700 0.042 0.000 1.033 124 T CA 0.495 62.627 62.100 0.053 0.000 1.145 124 T CB -0.083 68.745 68.868 -0.067 0.000 0.866 124 T HN 0.062 nan 8.240 nan 0.000 0.434 125 L N 1.419 122.651 121.223 0.015 0.000 2.650 125 L HA 0.248 4.584 4.340 -0.005 0.000 0.235 125 L C 1.609 178.466 176.870 -0.022 0.000 1.149 125 L CA -0.113 54.719 54.840 -0.013 0.000 0.887 125 L CB -1.062 41.001 42.059 0.006 0.000 1.021 125 L HN 0.445 nan 8.230 nan 0.000 0.441 126 G N 1.171 109.985 108.800 0.023 0.000 2.424 126 G HA2 -0.343 3.613 3.960 -0.005 0.000 0.294 126 G HA3 -0.343 3.613 3.960 -0.005 0.000 0.294 126 G C 0.934 175.817 174.900 -0.028 0.000 0.939 126 G CA 0.780 45.894 45.100 0.024 0.000 1.143 126 G HN 0.598 nan 8.290 nan 0.000 0.507 127 S N -1.111 114.588 115.700 -0.001 0.000 2.575 127 S HA 0.476 4.942 4.470 -0.005 0.000 0.215 127 S C 1.304 175.970 174.600 0.110 0.000 0.966 127 S CA 0.490 58.650 58.200 -0.067 0.000 0.911 127 S CB 0.836 64.008 63.200 -0.047 0.000 0.780 127 S HN 1.290 nan 8.310 nan 0.000 0.514 128 G N 0.697 109.594 108.800 0.160 0.000 2.477 128 G HA2 0.449 4.406 3.960 -0.005 0.000 0.304 128 G HA3 0.449 4.406 3.960 -0.005 0.000 0.304 128 G C 0.220 175.244 174.900 0.208 0.000 1.175 128 G CA -0.664 44.540 45.100 0.172 0.000 0.907 128 G HN 0.306 nan 8.290 nan 0.000 0.509 129 E N -0.271 120.003 120.200 0.123 0.000 2.051 129 E HA -0.052 4.295 4.350 -0.005 0.000 0.192 129 E C 0.519 177.161 176.600 0.070 0.000 0.991 129 E CA 1.064 57.502 56.400 0.063 0.000 0.799 129 E CB 0.083 29.796 29.700 0.022 0.000 0.748 129 E HN 0.288 nan 8.360 nan 0.000 0.449 130 K N 0.304 120.746 120.400 0.071 0.000 2.375 130 K HA 0.389 4.705 4.320 -0.005 0.000 0.249 130 K C -0.784 175.856 176.600 0.067 0.000 0.942 130 K CA -0.532 55.792 56.287 0.062 0.000 0.806 130 K CB 2.367 34.893 32.500 0.043 0.000 1.227 130 K HN -0.112 nan 8.250 nan 0.000 0.430 131 S N 0.231 115.968 115.700 0.061 0.000 2.614 131 S HA 0.246 4.713 4.470 -0.005 0.000 0.265 131 S C 0.520 175.147 174.600 0.045 0.000 1.303 131 S CA -0.697 57.537 58.200 0.056 0.000 1.000 131 S CB 1.003 64.233 63.200 0.050 0.000 0.935 131 S HN 0.728 nan 8.310 nan 0.000 0.551 132 G N 0.675 109.501 108.800 0.042 0.000 2.684 132 G HA2 0.242 4.198 3.960 -0.005 0.000 0.255 132 G HA3 0.242 4.198 3.960 -0.005 0.000 0.255 132 G C 0.948 175.865 174.900 0.028 0.000 1.219 132 G CA -0.087 45.034 45.100 0.034 0.000 0.901 132 G HN 0.769 nan 8.290 nan 0.000 0.548 133 S N -1.084 114.630 115.700 0.023 0.000 2.607 133 S HA 0.036 4.502 4.470 -0.005 0.000 0.224 133 S C 2.093 176.703 174.600 0.017 0.000 0.969 133 S CA 0.759 58.971 58.200 0.018 0.000 0.927 133 S CB 0.177 63.386 63.200 0.016 0.000 0.772 133 S HN 0.842 nan 8.310 nan 0.000 0.533 134 G N 0.955 109.766 108.800 0.019 0.000 2.534 134 G HA2 0.444 4.400 3.960 -0.005 0.000 0.217 134 G HA3 0.444 4.400 3.960 -0.005 0.000 0.217 134 G C 0.890 175.800 174.900 0.016 0.000 1.128 134 G CA 0.155 45.266 45.100 0.017 0.000 0.784 134 G HN 1.189 nan 8.290 nan 0.000 0.542 135 G N -1.183 107.630 108.800 0.021 0.000 2.500 135 G HA2 0.394 4.351 3.960 -0.005 0.000 0.209 135 G HA3 0.394 4.351 3.960 -0.005 0.000 0.209 135 G C -0.196 174.720 174.900 0.028 0.000 1.283 135 G CA -0.215 44.898 45.100 0.021 0.000 0.960 135 G HN 1.337 nan 8.290 nan 0.000 0.528 136 A N 0.996 123.832 122.820 0.026 0.000 2.511 136 A HA 0.768 5.085 4.320 -0.005 0.000 0.340 136 A C -0.319 177.274 177.584 0.015 0.000 1.396 136 A CA -0.203 51.852 52.037 0.031 0.000 0.887 136 A CB 0.789 19.812 19.000 0.039 0.000 1.145 136 A HN 0.688 nan 8.150 nan 0.000 0.497 137 P HA -0.070 nan 4.420 nan 0.000 0.220 137 P C 0.851 178.135 177.300 -0.027 0.000 1.148 137 P CA 0.986 64.076 63.100 -0.016 0.000 0.803 137 P CB -0.118 31.574 31.700 -0.015 0.000 0.782 138 T N 1.444 116.014 114.554 0.026 0.000 2.902 138 T HA 0.110 4.457 4.350 -0.005 0.000 0.301 138 T C -1.416 173.292 174.700 0.013 0.000 1.012 138 T CA -1.143 60.992 62.100 0.058 0.000 1.151 138 T CB 0.408 69.343 68.868 0.111 0.000 0.946 138 T HN -0.063 nan 8.240 nan 0.000 0.542 139 P HA 0.136 nan 4.420 nan 0.000 0.216 139 P C 0.234 177.495 177.300 -0.065 0.000 1.150 139 P CA 0.914 63.976 63.100 -0.062 0.000 0.843 139 P CB 0.211 31.858 31.700 -0.089 0.000 0.787 140 I N -2.731 117.835 120.570 -0.007 0.000 2.841 140 I HA 0.469 4.636 4.170 -0.005 0.000 0.298 140 I C 0.055 176.251 176.117 0.132 0.000 1.304 140 I CA -1.121 60.201 61.300 0.037 0.000 1.019 140 I CB 2.124 40.122 38.000 -0.004 0.000 1.282 140 I HN -0.102 nan 8.210 nan 0.000 0.432 141 G N 4.469 113.347 108.800 0.130 0.000 2.510 141 G HA2 0.277 4.234 3.960 -0.005 0.000 0.280 141 G HA3 0.277 4.234 3.960 -0.005 0.000 0.280 141 G C 0.527 175.427 174.900 0.001 0.000 1.386 141 G CA -0.489 44.649 45.100 0.064 0.000 1.047 141 G HN 0.622 nan 8.290 nan 0.000 0.527 142 M N -0.991 118.446 119.600 -0.272 0.000 2.254 142 M HA 0.047 4.524 4.480 -0.005 0.000 0.265 142 M C 0.803 176.855 176.300 -0.413 0.000 1.066 142 M CA 1.207 56.220 55.300 -0.478 0.000 1.123 142 M CB -0.110 31.969 32.600 -0.868 0.000 1.388 142 M HN 0.546 nan 8.290 nan 0.000 0.425 143 Y N -0.813 119.527 120.300 0.067 0.000 2.882 143 Y HA 0.341 4.888 4.550 -0.005 0.000 0.361 143 Y C 1.696 177.673 175.900 0.129 0.000 1.058 143 Y CA -0.612 57.531 58.100 0.072 0.000 1.575 143 Y CB -0.751 37.739 38.460 0.050 0.000 1.383 143 Y HN 0.144 nan 8.280 nan 0.000 0.515 144 A N 0.348 123.309 122.820 0.235 0.000 1.873 144 A HA -0.165 4.151 4.320 -0.005 0.000 0.215 144 A C 2.067 179.817 177.584 0.276 0.000 1.186 144 A CA 1.279 53.500 52.037 0.307 0.000 0.616 144 A CB -0.550 18.637 19.000 0.312 0.000 0.823 144 A HN 0.504 nan 8.150 nan 0.000 0.442 145 L N 0.158 121.503 121.223 0.203 0.000 1.997 145 L HA -0.206 4.131 4.340 -0.005 0.000 0.216 145 L C 2.512 179.471 176.870 0.148 0.000 1.074 145 L CA 2.625 57.564 54.840 0.164 0.000 0.763 145 L CB -0.844 41.292 42.059 0.128 0.000 0.890 145 L HN 0.550 nan 8.230 nan 0.000 0.434 146 R N -0.624 119.962 120.500 0.143 0.000 2.115 146 R HA -0.145 4.192 4.340 -0.005 0.000 0.230 146 R C 2.096 178.447 176.300 0.085 0.000 1.111 146 R CA 1.474 57.630 56.100 0.094 0.000 0.976 146 R CB -0.147 30.208 30.300 0.092 0.000 0.870 146 R HN 0.520 nan 8.270 nan 0.000 0.445 147 E N -0.719 119.580 120.200 0.165 0.000 2.077 147 E HA -0.244 4.103 4.350 -0.005 0.000 0.193 147 E C 1.562 178.180 176.600 0.030 0.000 0.989 147 E CA 1.409 57.932 56.400 0.205 0.000 0.800 147 E CB -0.257 29.691 29.700 0.413 0.000 0.746 147 E HN 0.382 nan 8.360 nan 0.000 0.452 148 Y N 1.553 121.594 120.300 -0.431 0.000 2.089 148 Y HA -0.196 4.352 4.550 -0.003 0.000 0.282 148 Y C 1.914 177.546 175.900 -0.447 0.000 1.139 148 Y CA 1.441 58.928 58.100 -1.021 0.000 1.123 148 Y CB -0.425 37.465 38.460 -0.950 0.000 0.980 148 Y HN -0.079 nan 8.280 nan 0.000 0.493 149 L N -0.701 120.278 121.223 -0.406 0.000 2.042 149 L HA -0.255 4.082 4.340 -0.005 0.000 0.210 149 L C 2.838 179.542 176.870 -0.276 0.000 1.076 149 L CA 1.795 56.400 54.840 -0.392 0.000 0.749 149 L CB -1.036 40.932 42.059 -0.151 0.000 0.893 149 L HN 0.267 nan 8.230 nan 0.000 0.432 150 S N -0.386 115.218 115.700 -0.160 0.000 2.368 150 S HA -0.183 4.284 4.470 -0.005 0.000 0.225 150 S C 2.101 176.644 174.600 -0.095 0.000 1.030 150 S CA 1.284 59.429 58.200 -0.093 0.000 0.999 150 S CB -0.101 63.082 63.200 -0.027 0.000 0.844 150 S HN 0.440 nan 8.310 nan 0.000 0.459 151 A N 1.235 123.989 122.820 -0.110 0.000 1.930 151 A HA 0.027 4.344 4.320 -0.005 0.000 0.217 151 A C 2.226 179.744 177.584 -0.110 0.000 1.175 151 A CA 1.375 53.383 52.037 -0.049 0.000 0.627 151 A CB -0.601 18.439 19.000 0.066 0.000 0.815 151 A HN 0.582 nan 8.150 nan 0.000 0.443 152 R N 0.139 120.479 120.500 -0.267 0.000 2.073 152 R HA -0.106 4.231 4.340 -0.005 0.000 0.229 152 R C 2.531 178.732 176.300 -0.165 0.000 1.120 152 R CA 1.671 57.615 56.100 -0.260 0.000 0.967 152 R CB -0.217 29.777 30.300 -0.510 0.000 0.862 152 R HN 0.660 nan 8.270 nan 0.000 0.436 153 S N -0.802 114.798 115.700 -0.168 0.000 2.423 153 S HA -0.090 4.376 4.470 -0.005 0.000 0.231 153 S C 1.732 176.292 174.600 -0.066 0.000 1.014 153 S CA 1.540 59.675 58.200 -0.107 0.000 0.965 153 S CB -0.248 62.892 63.200 -0.100 0.000 0.785 153 S HN 0.287 nan 8.310 nan 0.000 0.495 154 T N 2.112 116.632 114.554 -0.057 0.000 2.746 154 T HA -0.002 4.344 4.350 -0.005 0.000 0.267 154 T C 1.859 176.546 174.700 -0.022 0.000 1.039 154 T CA 1.401 63.482 62.100 -0.030 0.000 1.142 154 T CB -0.585 68.273 68.868 -0.017 0.000 0.866 154 T HN 0.291 nan 8.240 nan 0.000 0.444 155 V N 1.397 121.297 119.914 -0.023 0.000 2.427 155 V HA -0.140 3.977 4.120 -0.005 0.000 0.248 155 V C 2.498 178.586 176.094 -0.010 0.000 1.051 155 V CA 1.562 63.857 62.300 -0.008 0.000 1.048 155 V CB -0.561 31.265 31.823 0.004 0.000 0.666 155 V HN 0.528 nan 8.190 nan 0.000 0.456 156 E N -0.062 120.123 120.200 -0.026 0.000 2.058 156 E HA -0.276 4.071 4.350 -0.005 0.000 0.194 156 E C 1.971 178.559 176.600 -0.019 0.000 0.997 156 E CA 1.769 58.154 56.400 -0.024 0.000 0.801 156 E CB -0.215 29.459 29.700 -0.044 0.000 0.746 156 E HN 0.583 nan 8.360 nan 0.000 0.450 157 D N 0.453 120.839 120.400 -0.023 0.000 2.106 157 D HA -0.157 4.480 4.640 -0.005 0.000 0.191 157 D C 1.749 178.043 176.300 -0.010 0.000 0.997 157 D CA 1.272 55.262 54.000 -0.017 0.000 0.834 157 D CB -0.016 40.773 40.800 -0.018 0.000 0.956 157 D HN 0.028 nan 8.370 nan 0.000 0.448 158 K N -0.231 120.165 120.400 -0.007 0.000 2.103 158 K HA -0.101 4.216 4.320 -0.005 0.000 0.207 158 K C 2.164 178.764 176.600 0.001 0.000 1.048 158 K CA 0.678 56.964 56.287 -0.002 0.000 0.930 158 K CB -0.112 32.389 32.500 0.001 0.000 0.716 158 K HN 0.204 nan 8.250 nan 0.000 0.444 159 L N 0.369 121.593 121.223 0.002 0.000 2.179 159 L HA -0.097 4.240 4.340 -0.005 0.000 0.208 159 L C 2.101 178.971 176.870 0.001 0.000 1.096 159 L CA 0.740 55.584 54.840 0.006 0.000 0.779 159 L CB -0.101 41.966 42.059 0.013 0.000 0.922 159 L HN 0.150 nan 8.230 nan 0.000 0.443 160 L N -1.246 119.974 121.223 -0.004 0.000 2.145 160 L HA 0.275 4.612 4.340 -0.005 0.000 0.201 160 L C 1.170 178.036 176.870 -0.007 0.000 1.075 160 L CA 0.547 55.383 54.840 -0.007 0.000 0.773 160 L CB -0.596 41.456 42.059 -0.012 0.000 0.936 160 L HN 0.357 nan 8.230 nan 0.000 0.451 173 G N 0.781 109.581 108.800 -0.001 0.000 2.527 173 G HA2 0.491 4.448 3.960 -0.005 0.000 0.248 173 G HA3 0.491 4.448 3.960 -0.005 0.000 0.248 173 G C 0.689 175.591 174.900 0.003 0.000 1.231 173 G CA 0.536 45.636 45.100 0.000 0.000 0.838 173 G HN 1.238 nan 8.290 nan 0.000 0.570 174 S N -0.000 115.702 115.700 0.004 0.000 2.558 174 S HA 0.044 4.511 4.470 -0.005 0.000 0.288 174 S C 0.971 175.575 174.600 0.007 0.000 1.318 174 S CA -0.154 58.049 58.200 0.005 0.000 1.056 174 S CB 0.746 63.950 63.200 0.006 0.000 0.853 174 S HN 0.526 nan 8.310 nan 0.000 0.505 175 Q N 2.227 122.030 119.800 0.007 0.000 2.220 175 Q HA 0.160 4.497 4.340 -0.005 0.000 0.205 175 Q C 0.295 176.301 176.000 0.009 0.000 0.865 175 Q CA 0.052 55.859 55.803 0.007 0.000 0.960 175 Q CB 0.294 29.035 28.738 0.006 0.000 1.097 175 Q HN 0.616 nan 8.270 nan 0.000 0.493 176 S N 2.983 118.688 115.700 0.009 0.000 2.443 176 S HA 0.122 4.589 4.470 -0.005 0.000 0.284 176 S C -1.240 173.367 174.600 0.012 0.000 1.206 176 S CA -1.224 56.982 58.200 0.009 0.000 1.074 176 S CB 0.778 63.984 63.200 0.009 0.000 0.963 176 S HN 0.056 nan 8.310 nan 0.000 0.501 177 P HA -0.080 nan 4.420 nan 0.000 0.216 177 P C 1.260 178.567 177.300 0.011 0.000 1.150 177 P CA 1.098 64.206 63.100 0.012 0.000 0.837 177 P CB -0.017 31.689 31.700 0.009 0.000 0.786 178 S N -0.138 115.566 115.700 0.008 0.000 2.387 178 S HA -0.071 4.396 4.470 -0.005 0.000 0.226 178 S C 1.869 176.473 174.600 0.007 0.000 1.026 178 S CA 0.553 58.756 58.200 0.004 0.000 0.972 178 S CB -1.033 62.169 63.200 0.003 0.000 0.814 178 S HN 0.062 nan 8.310 nan 0.000 0.477 179 L N 1.617 122.847 121.223 0.012 0.000 2.131 179 L HA 0.003 4.340 4.340 -0.005 0.000 0.210 179 L C 1.959 178.844 176.870 0.025 0.000 1.092 179 L CA 1.327 56.177 54.840 0.016 0.000 0.759 179 L CB -0.633 41.436 42.059 0.016 0.000 0.903 179 L HN 0.254 nan 8.230 nan 0.000 0.435 180 L N -1.028 120.213 121.223 0.030 0.000 2.056 180 L HA -0.156 4.181 4.340 -0.005 0.000 0.207 180 L C 2.268 179.160 176.870 0.037 0.000 1.078 180 L CA 1.739 56.611 54.840 0.054 0.000 0.749 180 L CB -0.506 41.588 42.059 0.058 0.000 0.901 180 L HN 0.264 nan 8.230 nan 0.000 0.433 181 L N -0.693 120.530 121.223 0.001 0.000 2.201 181 L HA -0.194 4.143 4.340 -0.005 0.000 0.212 181 L C 2.510 179.340 176.870 -0.067 0.000 1.105 181 L CA 1.358 56.168 54.840 -0.049 0.000 0.775 181 L CB -0.486 41.551 42.059 -0.036 0.000 0.913 181 L HN 0.442 nan 8.230 nan 0.000 0.440 182 E N 0.494 120.680 120.200 -0.022 0.000 2.072 182 E HA -0.263 4.084 4.350 -0.005 0.000 0.191 182 E C 2.221 178.823 176.600 0.003 0.000 0.985 182 E CA 0.881 57.278 56.400 -0.006 0.000 0.801 182 E CB 0.007 29.715 29.700 0.014 0.000 0.750 182 E HN 0.278 nan 8.360 nan 0.000 0.452 183 L N 1.521 122.759 121.223 0.024 0.000 2.081 183 L HA -0.212 4.125 4.340 -0.005 0.000 0.212 183 L C 2.477 179.352 176.870 0.008 0.000 1.080 183 L CA 2.036 56.920 54.840 0.075 0.000 0.754 183 L CB -0.414 41.743 42.059 0.164 0.000 0.893 183 L HN 0.052 nan 8.230 nan 0.000 0.433 184 R N -1.444 118.891 120.500 -0.275 0.000 2.090 184 R HA -0.177 4.160 4.340 -0.005 0.000 0.228 184 R C 2.309 178.439 176.300 -0.283 0.000 1.110 184 R CA 1.281 56.949 56.100 -0.720 0.000 0.973 184 R CB -0.221 29.458 30.300 -1.036 0.000 0.869 184 R HN 0.369 nan 8.270 nan 0.000 0.440 185 Q N 0.606 120.324 119.800 -0.138 0.000 2.172 185 Q HA 0.008 4.345 4.340 -0.005 0.000 0.200 185 Q C 1.828 177.876 176.000 0.080 0.000 0.964 185 Q CA 1.465 57.248 55.803 -0.033 0.000 0.855 185 Q CB -0.053 28.674 28.738 -0.018 0.000 0.918 185 Q HN 0.460 nan 8.270 nan 0.000 0.444 186 I N 0.511 121.160 120.570 0.132 0.000 2.208 186 I HA -0.301 3.866 4.170 -0.005 0.000 0.245 186 I C 1.421 177.786 176.117 0.412 0.000 1.097 186 I CA 1.384 62.867 61.300 0.305 0.000 1.363 186 I CB -0.268 37.871 38.000 0.232 0.000 1.051 186 I HN 0.191 nan 8.210 nan 0.000 0.413 187 D N 0.946 121.516 120.400 0.283 0.000 2.117 187 D HA -0.125 4.512 4.640 -0.005 0.000 0.198 187 D C 2.256 178.655 176.300 0.165 0.000 0.982 187 D CA 1.558 55.722 54.000 0.274 0.000 0.828 187 D CB -0.236 40.717 40.800 0.255 0.000 0.967 187 D HN 0.341 nan 8.370 nan 0.000 0.464 188 A N 1.274 124.140 122.820 0.077 0.000 1.845 188 A HA -0.201 4.115 4.320 -0.005 0.000 0.215 188 A C 1.902 179.616 177.584 0.217 0.000 1.195 188 A CA 1.902 53.976 52.037 0.062 0.000 0.616 188 A CB -0.613 18.347 19.000 -0.066 0.000 0.832 188 A HN 0.025 nan 8.150 nan 0.000 0.443 189 D N -0.861 119.633 120.400 0.156 0.000 2.104 189 D HA -0.125 4.512 4.640 -0.005 0.000 0.194 189 D C 1.573 177.872 176.300 -0.001 0.000 0.994 189 D CA 1.163 55.202 54.000 0.064 0.000 0.830 189 D CB -0.477 40.328 40.800 0.009 0.000 0.959 189 D HN 0.451 nan 8.370 nan 0.000 0.452 190 F N 0.155 120.123 119.950 0.030 0.000 2.269 190 F HA -0.122 4.402 4.527 -0.004 0.000 0.301 190 F C 2.344 178.083 175.800 -0.101 0.000 1.082 190 F CA 0.665 58.640 58.000 -0.042 0.000 1.360 190 F CB -0.119 38.828 39.000 -0.088 0.000 1.041 190 F HN -0.057 nan 8.300 nan 0.000 0.512 191 M N -1.009 118.648 119.600 0.094 0.000 2.156 191 M HA -0.091 4.385 4.480 -0.005 0.000 0.264 191 M C 2.342 178.620 176.300 -0.037 0.000 1.067 191 M CA 1.130 56.450 55.300 0.034 0.000 1.131 191 M CB -1.320 31.342 32.600 0.105 0.000 1.368 191 M HN 0.244 nan 8.290 nan 0.000 0.416 192 L N 0.954 122.153 121.223 -0.040 0.000 2.042 192 L HA -0.182 4.155 4.340 -0.005 0.000 0.210 192 L C 2.223 178.987 176.870 -0.177 0.000 1.076 192 L CA 1.939 56.664 54.840 -0.192 0.000 0.749 192 L CB -0.581 41.364 42.059 -0.190 0.000 0.893 192 L HN 0.189 nan 8.230 nan 0.000 0.432 193 K N -1.013 119.282 120.400 -0.175 0.000 2.103 193 K HA -0.141 4.176 4.320 -0.005 0.000 0.207 193 K C 1.912 178.371 176.600 -0.235 0.000 1.048 193 K CA 1.586 57.747 56.287 -0.209 0.000 0.930 193 K CB -0.304 32.022 32.500 -0.291 0.000 0.716 193 K HN 0.309 nan 8.250 nan 0.000 0.444 194 V N 1.684 121.449 119.914 -0.249 0.000 2.453 194 V HA -0.199 3.918 4.120 -0.005 0.000 0.247 194 V C 1.927 177.832 176.094 -0.316 0.000 1.048 194 V CA 1.628 63.690 62.300 -0.397 0.000 1.049 194 V CB -0.403 31.210 31.823 -0.350 0.000 0.672 194 V HN 0.326 nan 8.190 nan 0.000 0.457 195 E N 0.411 120.486 120.200 -0.208 0.000 2.038 195 E HA -0.211 4.135 4.350 -0.005 0.000 0.195 195 E C 2.265 178.781 176.600 -0.139 0.000 1.000 195 E CA 1.448 57.752 56.400 -0.160 0.000 0.803 195 E CB -0.284 29.324 29.700 -0.153 0.000 0.750 195 E HN 0.477 nan 8.360 nan 0.000 0.448 196 L N 0.776 121.914 121.223 -0.143 0.000 1.989 196 L HA -0.223 4.114 4.340 -0.005 0.000 0.211 196 L C 2.705 179.536 176.870 -0.066 0.000 1.071 196 L CA 1.209 55.987 54.840 -0.102 0.000 0.749 196 L CB -0.663 41.328 42.059 -0.112 0.000 0.890 196 L HN 0.165 nan 8.230 nan 0.000 0.431 197 A N 0.265 123.018 122.820 -0.112 0.000 1.940 197 A HA -0.228 4.089 4.320 -0.005 0.000 0.219 197 A C 2.433 180.015 177.584 -0.005 0.000 1.176 197 A CA 2.413 54.423 52.037 -0.046 0.000 0.631 197 A CB -0.997 17.919 19.000 -0.139 0.000 0.814 197 A HN 0.580 nan 8.150 nan 0.000 0.446 198 T N -2.993 111.503 114.554 -0.096 0.000 2.777 198 T HA -0.134 4.212 4.350 -0.005 0.000 0.266 198 T C 1.855 176.553 174.700 -0.004 0.000 1.040 198 T CA 1.925 64.015 62.100 -0.016 0.000 1.141 198 T CB -1.178 67.661 68.868 -0.049 0.000 0.868 198 T HN 0.344 nan 8.240 nan 0.000 0.444 199 T N 1.178 115.725 114.554 -0.012 0.000 2.597 199 T HA -0.227 4.120 4.350 -0.005 0.000 0.267 199 T C 1.806 176.535 174.700 0.048 0.000 1.053 199 T CA 2.071 64.176 62.100 0.008 0.000 1.165 199 T CB -0.753 68.116 68.868 0.003 0.000 0.863 199 T HN 0.635 nan 8.240 nan 0.000 0.427 200 H N 0.875 119.924 119.070 -0.036 0.000 2.321 200 H HA 0.024 4.576 4.556 -0.006 0.000 0.300 200 H C 2.058 177.371 175.328 -0.025 0.000 1.087 200 H CA 1.238 57.270 56.048 -0.027 0.000 1.319 200 H CB -0.754 28.993 29.762 -0.024 0.000 1.379 200 H HN 0.193 nan 8.280 nan 0.000 0.501 201 L N 0.055 121.201 121.223 -0.129 0.000 2.127 201 L HA -0.149 4.188 4.340 -0.005 0.000 0.211 201 L C 2.246 179.001 176.870 -0.190 0.000 1.089 201 L CA 1.806 56.529 54.840 -0.194 0.000 0.757 201 L CB -0.686 41.335 42.059 -0.062 0.000 0.899 201 L HN 0.242 nan 8.230 nan 0.000 0.434 202 S N -1.389 114.243 115.700 -0.113 0.000 2.355 202 S HA -0.176 4.291 4.470 -0.005 0.000 0.222 202 S C 1.807 176.354 174.600 -0.089 0.000 1.031 202 S CA 1.655 59.799 58.200 -0.093 0.000 0.993 202 S CB -0.707 62.466 63.200 -0.046 0.000 0.859 202 S HN 0.555 nan 8.310 nan 0.000 0.453 203 T N 3.043 117.555 114.554 -0.071 0.000 2.635 203 T HA -0.097 4.250 4.350 -0.005 0.000 0.267 203 T C 1.898 176.544 174.700 -0.090 0.000 1.040 203 T CA 1.321 63.393 62.100 -0.047 0.000 1.156 203 T CB -0.354 68.522 68.868 0.012 0.000 0.863 203 T HN 0.179 nan 8.240 nan 0.000 0.430 204 M N 0.757 120.239 119.600 -0.196 0.000 2.080 204 M HA -0.073 4.404 4.480 -0.005 0.000 0.260 204 M C 2.516 178.728 176.300 -0.146 0.000 1.068 204 M CA 1.240 56.424 55.300 -0.192 0.000 1.109 204 M CB -1.375 31.042 32.600 -0.305 0.000 1.342 204 M HN 0.147 nan 8.290 nan 0.000 0.405 205 V N 0.062 119.852 119.914 -0.206 0.000 2.343 205 V HA -0.262 3.855 4.120 -0.005 0.000 0.247 205 V C 2.497 178.575 176.094 -0.027 0.000 1.051 205 V CA 1.575 63.743 62.300 -0.221 0.000 1.036 205 V CB -0.680 30.929 31.823 -0.356 0.000 0.654 205 V HN 0.445 nan 8.190 nan 0.000 0.451 206 R N 0.203 120.692 120.500 -0.019 0.000 2.081 206 R HA -0.107 4.230 4.340 -0.005 0.000 0.235 206 R C 2.489 178.826 176.300 0.061 0.000 1.131 206 R CA 1.446 57.566 56.100 0.034 0.000 0.960 206 R CB -0.703 29.609 30.300 0.019 0.000 0.856 206 R HN 0.529 nan 8.270 nan 0.000 0.436 207 A N 0.994 123.837 122.820 0.040 0.000 1.892 207 A HA -0.150 4.167 4.320 -0.005 0.000 0.218 207 A C 2.400 180.045 177.584 0.101 0.000 1.188 207 A CA 1.741 53.813 52.037 0.059 0.000 0.631 207 A CB -0.686 18.335 19.000 0.035 0.000 0.822 207 A HN 0.130 nan 8.150 nan 0.000 0.447 208 V N -0.020 119.967 119.914 0.121 0.000 2.515 208 V HA -0.243 3.874 4.120 -0.005 0.000 0.250 208 V C 2.375 178.621 176.094 0.253 0.000 1.058 208 V CA 1.791 64.214 62.300 0.205 0.000 1.064 208 V CB -0.733 31.262 31.823 0.287 0.000 0.675 208 V HN 0.553 nan 8.190 nan 0.000 0.461 209 I N 0.778 121.490 120.570 0.236 0.000 2.099 209 I HA -0.310 3.857 4.170 -0.005 0.000 0.239 209 I C 2.476 178.725 176.117 0.221 0.000 1.066 209 I CA 2.369 63.802 61.300 0.221 0.000 1.324 209 I CB -0.527 37.578 38.000 0.175 0.000 1.037 209 I HN 0.417 nan 8.210 nan 0.000 0.401 210 N N 1.004 119.805 118.700 0.169 0.000 2.043 210 N HA -0.193 4.544 4.740 -0.005 0.000 0.193 210 N C 1.814 177.420 175.510 0.160 0.000 1.037 210 N CA 1.943 55.081 53.050 0.148 0.000 0.851 210 N CB -0.233 38.317 38.487 0.105 0.000 1.027 210 N HN 0.334 nan 8.380 nan 0.000 0.422 211 A N -0.828 122.087 122.820 0.158 0.000 1.940 211 A HA -0.182 4.135 4.320 -0.005 0.000 0.219 211 A C 2.248 179.943 177.584 0.185 0.000 1.176 211 A CA 1.559 53.683 52.037 0.145 0.000 0.631 211 A CB -1.274 17.807 19.000 0.134 0.000 0.814 211 A HN 0.628 nan 8.150 nan 0.000 0.446 212 Y N 0.229 120.604 120.300 0.126 0.000 2.133 212 Y HA -0.088 4.459 4.550 -0.005 0.000 0.287 212 Y C 2.017 178.042 175.900 0.207 0.000 1.134 212 Y CA 1.871 60.060 58.100 0.148 0.000 1.133 212 Y CB -0.242 38.293 38.460 0.124 0.000 0.987 212 Y HN 0.195 nan 8.280 nan 0.000 0.502 213 L N -0.258 121.191 121.223 0.377 0.000 2.131 213 L HA -0.225 4.112 4.340 -0.005 0.000 0.210 213 L C 2.231 179.262 176.870 0.268 0.000 1.092 213 L CA 1.000 56.043 54.840 0.338 0.000 0.759 213 L CB -0.516 41.721 42.059 0.297 0.000 0.903 213 L HN 0.326 nan 8.230 nan 0.000 0.435 214 L N -0.527 120.788 121.223 0.153 0.000 2.291 214 L HA -0.097 4.240 4.340 -0.005 0.000 0.214 214 L C 1.384 178.244 176.870 -0.018 0.000 1.120 214 L CA 0.773 55.656 54.840 0.071 0.000 0.799 214 L CB -0.239 41.852 42.059 0.052 0.000 0.925 214 L HN 0.375 nan 8.230 nan 0.000 0.446 215 N N -0.988 117.684 118.700 -0.046 0.000 2.197 215 N HA -0.016 4.720 4.740 -0.005 0.000 0.228 215 N C 1.386 176.752 175.510 -0.240 0.000 1.212 215 N CA -0.027 52.940 53.050 -0.139 0.000 0.883 215 N CB 0.387 38.827 38.487 -0.079 0.000 1.107 215 N HN 0.502 nan 8.380 nan 0.000 0.519 216 W N 1.693 122.770 121.300 -0.373 0.000 2.402 216 W HA 0.048 4.705 4.660 -0.005 0.000 0.286 216 W C 1.044 177.394 176.519 -0.282 0.000 1.221 216 W CA 0.328 57.352 57.345 -0.534 0.000 1.257 216 W CB -0.490 28.543 29.460 -0.713 0.000 1.120 216 W HN -0.081 nan 8.180 nan 0.000 0.551 217 K N 0.833 120.621 120.400 -1.020 0.000 2.025 217 K HA -0.129 4.187 4.320 -0.005 0.000 0.207 217 K C 2.213 178.558 176.600 -0.425 0.000 1.049 217 K CA 1.411 57.115 56.287 -0.972 0.000 0.933 217 K CB -0.195 31.666 32.500 -1.066 0.000 0.714 217 K HN -0.144 nan 8.250 nan 0.000 0.438 218 K N 1.070 121.270 120.400 -0.335 0.000 2.283 218 K HA -0.043 4.274 4.320 -0.005 0.000 0.202 218 K C 2.053 178.569 176.600 -0.141 0.000 1.048 218 K CA 0.773 56.940 56.287 -0.200 0.000 0.948 218 K CB -0.145 32.256 32.500 -0.165 0.000 0.742 218 K HN 0.198 nan 8.250 nan 0.000 0.458 219 L N 0.529 121.673 121.223 -0.132 0.000 2.083 219 L HA -0.179 4.158 4.340 -0.005 0.000 0.209 219 L C 2.103 178.959 176.870 -0.023 0.000 1.083 219 L CA 0.825 55.626 54.840 -0.065 0.000 0.752 219 L CB -0.361 41.670 42.059 -0.047 0.000 0.899 219 L HN 0.075 nan 8.230 nan 0.000 0.433 220 I N -1.285 119.281 120.570 -0.007 0.000 2.385 220 I HA -0.053 4.114 4.170 -0.005 0.000 0.244 220 I C 0.857 176.967 176.117 -0.013 0.000 1.089 220 I CA 0.917 62.235 61.300 0.031 0.000 1.410 220 I CB -0.648 37.418 38.000 0.109 0.000 1.117 220 I HN 0.239 nan 8.210 nan 0.000 0.429 221 Q N 2.374 122.140 119.800 -0.057 0.000 2.560 221 Q HA 0.278 4.615 4.340 -0.005 0.000 0.238 221 Q C -1.876 174.072 176.000 -0.085 0.000 1.079 221 Q CA -1.790 53.974 55.803 -0.064 0.000 0.866 221 Q CB 1.222 29.916 28.738 -0.073 0.000 1.153 221 Q HN 0.270 nan 8.270 nan 0.000 0.530 222 P HA 0.003 nan 4.420 nan 0.000 0.241 222 P C -0.203 177.056 177.300 -0.069 0.000 1.191 222 P CA 0.403 63.455 63.100 -0.080 0.000 0.771 222 P CB 0.824 32.477 31.700 -0.078 0.000 0.929 223 R N -0.236 120.228 120.500 -0.059 0.000 2.533 223 R HA 0.509 4.846 4.340 -0.005 0.000 0.288 223 R C -0.125 176.147 176.300 -0.046 0.000 1.039 223 R CA -0.262 55.809 56.100 -0.049 0.000 0.909 223 R CB 2.095 32.369 30.300 -0.043 0.000 1.195 223 R HN 0.005 nan 8.270 nan 0.000 0.438 224 T N -1.392 113.137 114.554 -0.041 0.000 2.696 224 T HA 0.912 5.258 4.350 -0.005 0.000 0.291 224 T C 0.054 174.741 174.700 -0.021 0.000 1.095 224 T CA -0.594 61.485 62.100 -0.035 0.000 1.026 224 T CB 2.214 71.056 68.868 -0.043 0.000 1.390 224 T HN 0.839 nan 8.240 nan 0.000 0.513 225 G N 0.310 109.102 108.800 -0.013 0.000 2.640 225 G HA2 0.346 4.303 3.960 -0.005 0.000 0.686 225 G HA3 0.346 4.303 3.960 -0.005 0.000 0.686 225 G C -0.458 174.433 174.900 -0.016 0.000 1.229 225 G CA -0.418 44.688 45.100 0.009 0.000 0.796 225 G HN 1.055 nan 8.290 nan 0.000 0.654 226 T N 0.225 114.760 114.554 -0.031 0.000 2.814 226 T HA 0.582 4.929 4.350 -0.005 0.000 0.284 226 T C -0.128 174.558 174.700 -0.024 0.000 0.998 226 T CA -0.406 61.617 62.100 -0.129 0.000 0.935 226 T CB 0.994 69.560 68.868 -0.502 0.000 1.167 226 T HN 0.456 nan 8.240 nan 0.000 0.545 227 D N 0.234 120.619 120.400 -0.026 0.000 2.772 227 D HA 0.169 4.806 4.640 -0.005 0.000 0.273 227 D C 0.800 177.220 176.300 0.200 0.000 1.233 227 D CA -0.280 53.821 54.000 0.168 0.000 0.984 227 D CB 0.113 40.923 40.800 0.016 0.000 1.000 227 D HN 0.473 nan 8.370 nan 0.000 0.514 228 H N 0.576 119.742 119.070 0.160 0.000 2.389 228 H HA 0.038 4.591 4.556 -0.005 0.000 0.299 228 H C 1.929 177.281 175.328 0.040 0.000 1.081 228 H CA 0.886 56.982 56.048 0.079 0.000 1.345 228 H CB 0.477 30.260 29.762 0.035 0.000 1.393 228 H HN 0.320 nan 8.280 nan 0.000 0.520 229 M N -0.076 119.597 119.600 0.122 0.000 2.374 229 M HA -0.048 4.429 4.480 -0.005 0.000 0.264 229 M C -0.091 175.999 176.300 -0.351 0.000 1.067 229 M CA 1.032 56.199 55.300 -0.221 0.000 1.103 229 M CB -0.012 32.278 32.600 -0.517 0.000 1.402 229 M HN -0.050 nan 8.290 nan 0.000 0.444 230 F N -0.907 119.060 119.950 0.029 0.000 2.443 230 F HA 0.499 5.023 4.527 -0.005 0.000 0.335 230 F C 0.333 176.139 175.800 0.010 0.000 1.104 230 F CA -0.631 57.376 58.000 0.013 0.000 1.013 230 F CB 1.583 40.585 39.000 0.003 0.000 1.136 230 F HN -0.235 nan 8.300 nan 0.000 0.470 231 S N 0.000 115.806 115.700 0.177 0.000 2.498 231 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 231 S CA 0.000 58.269 58.200 0.114 0.000 1.107 231 S CB 0.000 63.243 63.200 0.072 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517