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 2bt2_1_B DATA FIRST_RESID 46 DATA SEQUENCE NLYFQSMRNF SEDVLGWRES FDLLLSSKNG VAAFHAFLKT EFSEENLEFW DATA SEQUENCE LACEEFKKIR SATKLASRAH QIFEEFICSE APKEVNIDHE TRELTRMNLQ DATA SEQUENCE TATATCFDAA QGKTRTLMEK DSYPRFLKSP AYRDLAAQAS AA 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.605 175.510 0.159 0.000 1.280 46 N CA 0.000 53.111 53.050 0.101 0.000 0.885 46 N CB 0.000 38.549 38.487 0.104 0.000 1.341 47 L N -0.669 120.637 121.223 0.137 0.000 2.217 47 L HA 0.165 4.507 4.340 0.002 0.000 0.211 47 L C 1.864 178.821 176.870 0.144 0.000 1.107 47 L CA 1.246 56.159 54.840 0.121 0.000 0.783 47 L CB -0.981 41.133 42.059 0.090 0.000 0.919 47 L HN 0.698 nan 8.230 nan 0.000 0.442 48 Y N -0.998 119.347 120.300 0.075 0.000 2.184 48 Y HA -0.266 4.285 4.550 0.002 0.000 0.290 48 Y C 2.480 178.428 175.900 0.080 0.000 1.129 48 Y CA 1.385 59.519 58.100 0.056 0.000 1.144 48 Y CB -0.320 38.169 38.460 0.048 0.000 0.995 48 Y HN 0.138 nan 8.280 nan 0.000 0.513 49 F N 0.911 120.935 119.950 0.123 0.000 2.146 49 F HA -0.162 4.366 4.527 0.002 0.000 0.298 49 F C 2.525 178.300 175.800 -0.041 0.000 1.096 49 F CA 2.367 60.395 58.000 0.046 0.000 1.275 49 F CB -0.890 38.170 39.000 0.100 0.000 1.008 49 F HN 0.195 nan 8.300 nan 0.000 0.480 50 Q N -0.173 119.779 119.800 0.254 0.000 2.079 50 Q HA -0.129 4.212 4.340 0.002 0.000 0.200 50 Q C 2.240 178.235 176.000 -0.009 0.000 0.974 50 Q CA 2.022 57.915 55.803 0.150 0.000 0.840 50 Q CB -1.353 27.466 28.738 0.136 0.000 0.898 50 Q HN 0.512 nan 8.270 nan 0.000 0.430 51 S N 0.115 115.778 115.700 -0.062 0.000 2.371 51 S HA -0.066 4.405 4.470 0.002 0.000 0.224 51 S C 2.097 176.598 174.600 -0.165 0.000 1.029 51 S CA 1.380 59.522 58.200 -0.097 0.000 0.978 51 S CB -0.147 62.988 63.200 -0.108 0.000 0.833 51 S HN 0.565 nan 8.310 nan 0.000 0.466 52 M N 1.708 121.093 119.600 -0.359 0.000 2.175 52 M HA -0.049 4.432 4.480 0.002 0.000 0.264 52 M C 2.740 178.906 176.300 -0.223 0.000 1.063 52 M CA 1.447 56.517 55.300 -0.382 0.000 1.119 52 M CB -1.694 30.508 32.600 -0.664 0.000 1.377 52 M HN 0.440 nan 8.290 nan 0.000 0.415 53 R N 1.104 121.416 120.500 -0.314 0.000 2.097 53 R HA -0.198 4.143 4.340 0.002 0.000 0.236 53 R C 1.813 178.051 176.300 -0.102 0.000 1.135 53 R CA 2.254 58.217 56.100 -0.227 0.000 0.934 53 R CB -2.170 28.018 30.300 -0.185 0.000 0.846 53 R HN 0.530 nan 8.270 nan 0.000 0.431 54 N N -0.218 118.449 118.700 -0.054 0.000 2.069 54 N HA -0.129 4.612 4.740 0.002 0.000 0.191 54 N C 1.614 177.108 175.510 -0.026 0.000 1.031 54 N CA 1.717 54.755 53.050 -0.020 0.000 0.852 54 N CB -0.664 37.832 38.487 0.015 0.000 1.018 54 N HN 0.551 nan 8.380 nan 0.000 0.423 55 F N 1.963 121.827 119.950 -0.144 0.000 2.069 55 F HA -0.208 4.321 4.527 0.002 0.000 0.298 55 F C 2.370 178.039 175.800 -0.219 0.000 1.113 55 F CA 1.503 59.405 58.000 -0.162 0.000 1.214 55 F CB -0.496 38.402 39.000 -0.171 0.000 0.978 55 F HN -0.080 nan 8.300 nan 0.000 0.474 56 S N 0.261 115.870 115.700 -0.151 0.000 2.353 56 S HA -0.265 4.206 4.470 0.002 0.000 0.222 56 S C 2.258 176.651 174.600 -0.345 0.000 1.035 56 S CA 1.883 59.921 58.200 -0.270 0.000 1.025 56 S CB -1.084 62.048 63.200 -0.113 0.000 0.902 56 S HN 0.672 nan 8.310 nan 0.000 0.440 57 E N 1.181 121.242 120.200 -0.232 0.000 2.150 57 E HA -0.164 4.188 4.350 0.002 0.000 0.193 57 E C 1.592 178.051 176.600 -0.236 0.000 0.985 57 E CA 1.437 57.725 56.400 -0.185 0.000 0.814 57 E CB -0.884 28.754 29.700 -0.103 0.000 0.752 57 E HN 0.571 nan 8.360 nan 0.000 0.466 58 D N -0.041 120.182 120.400 -0.296 0.000 2.077 58 D HA -0.116 4.525 4.640 0.002 0.000 0.196 58 D C 1.983 177.777 176.300 -0.843 0.000 0.986 58 D CA 1.682 55.494 54.000 -0.313 0.000 0.829 58 D CB -0.249 40.448 40.800 -0.170 0.000 0.983 58 D HN 0.241 nan 8.370 nan 0.000 0.453 59 V N 0.654 119.857 119.914 -1.186 0.000 2.287 59 V HA -0.236 3.885 4.120 0.002 0.000 0.248 59 V C 2.747 178.354 176.094 -0.811 0.000 1.053 59 V CA 1.456 62.799 62.300 -1.596 0.000 1.027 59 V CB -0.523 30.477 31.823 -1.372 0.000 0.646 59 V HN 0.296 nan 8.190 nan 0.000 0.447 60 L N 0.153 121.083 121.223 -0.488 0.000 2.093 60 L HA -0.032 4.309 4.340 0.002 0.000 0.208 60 L C 2.662 179.484 176.870 -0.080 0.000 1.085 60 L CA 1.458 56.181 54.840 -0.195 0.000 0.755 60 L CB -1.143 40.814 42.059 -0.170 0.000 0.904 60 L HN 0.472 nan 8.230 nan 0.000 0.435 61 G N -0.252 108.475 108.800 -0.122 0.000 2.475 61 G HA2 -0.269 3.692 3.960 0.002 0.000 0.220 61 G HA3 -0.269 3.692 3.960 0.002 0.000 0.220 61 G C 1.059 176.074 174.900 0.190 0.000 1.125 61 G CA 0.455 45.567 45.100 0.021 0.000 0.755 61 G HN 0.335 nan 8.290 nan 0.000 0.565 62 W N 1.168 122.506 121.300 0.064 0.000 2.392 62 W HA -0.013 4.648 4.660 0.002 0.000 0.279 62 W C 2.630 179.196 176.519 0.079 0.000 1.225 62 W CA 0.856 58.242 57.345 0.069 0.000 1.233 62 W CB -0.590 28.940 29.460 0.117 0.000 1.122 62 W HN 0.427 nan 8.180 nan 0.000 0.561 63 R N 0.531 121.178 120.500 0.245 0.000 2.317 63 R HA 0.121 4.462 4.340 0.002 0.000 0.208 63 R C 1.260 177.640 176.300 0.134 0.000 0.914 63 R CA 0.603 56.775 56.100 0.120 0.000 1.060 63 R CB -0.379 29.980 30.300 0.099 0.000 1.015 63 R HN 0.116 nan 8.270 nan 0.000 0.498 64 E N 0.979 121.267 120.200 0.146 0.000 2.102 64 E HA -0.008 4.343 4.350 0.002 0.000 0.190 64 E C 0.190 176.864 176.600 0.124 0.000 0.971 64 E CA 1.003 57.464 56.400 0.103 0.000 0.821 64 E CB 0.411 30.152 29.700 0.069 0.000 0.777 64 E HN 0.345 nan 8.360 nan 0.000 0.460 65 S N -1.282 114.508 115.700 0.149 0.000 2.537 65 S HA 0.150 4.622 4.470 0.002 0.000 0.271 65 S C -0.176 174.425 174.600 0.002 0.000 1.148 65 S CA -0.809 57.447 58.200 0.093 0.000 0.868 65 S CB 0.907 64.125 63.200 0.030 0.000 1.115 65 S HN 0.064 nan 8.310 nan 0.000 0.461 66 F N 2.285 121.952 119.950 -0.473 0.000 2.234 66 F HA 0.082 4.610 4.527 0.002 0.000 0.299 66 F C 1.583 177.048 175.800 -0.558 0.000 1.087 66 F CA 1.500 58.936 58.000 -0.940 0.000 1.340 66 F CB -0.462 37.880 39.000 -1.096 0.000 1.031 66 F HN 0.728 nan 8.300 nan 0.000 0.500 67 D N 0.386 120.601 120.400 -0.309 0.000 2.117 67 D HA -0.183 4.458 4.640 0.002 0.000 0.197 67 D C 2.509 178.671 176.300 -0.229 0.000 0.987 67 D CA 1.315 55.144 54.000 -0.286 0.000 0.829 67 D CB -0.521 40.204 40.800 -0.124 0.000 0.961 67 D HN 0.324 nan 8.370 nan 0.000 0.460 68 L N 0.224 121.371 121.223 -0.126 0.000 2.093 68 L HA -0.143 4.199 4.340 0.002 0.000 0.208 68 L C 2.382 179.230 176.870 -0.037 0.000 1.085 68 L CA 0.328 55.154 54.840 -0.025 0.000 0.755 68 L CB -0.254 41.847 42.059 0.069 0.000 0.904 68 L HN 0.064 nan 8.230 nan 0.000 0.435 69 L N -0.026 121.087 121.223 -0.183 0.000 1.994 69 L HA -0.191 4.151 4.340 0.002 0.000 0.208 69 L C 2.255 178.798 176.870 -0.546 0.000 1.071 69 L CA 1.818 56.401 54.840 -0.428 0.000 0.745 69 L CB -0.499 41.240 42.059 -0.533 0.000 0.892 69 L HN 0.094 nan 8.230 nan 0.000 0.431 70 L N -0.328 120.472 121.223 -0.705 0.000 2.201 70 L HA -0.129 4.212 4.340 0.002 0.000 0.212 70 L C 2.301 179.005 176.870 -0.277 0.000 1.105 70 L CA 1.179 55.593 54.840 -0.709 0.000 0.775 70 L CB -0.706 40.653 42.059 -1.167 0.000 0.913 70 L HN 0.500 nan 8.230 nan 0.000 0.440 71 S N -2.391 113.201 115.700 -0.181 0.000 2.603 71 S HA -0.003 4.468 4.470 0.002 0.000 0.220 71 S C 0.877 175.470 174.600 -0.012 0.000 0.967 71 S CA -0.135 58.038 58.200 -0.043 0.000 0.920 71 S CB -0.061 63.124 63.200 -0.025 0.000 0.773 71 S HN 0.261 nan 8.310 nan 0.000 0.529 72 S N 1.005 116.681 115.700 -0.041 0.000 2.456 72 S HA 0.360 4.831 4.470 0.002 0.000 0.316 72 S C 0.815 175.416 174.600 0.003 0.000 1.089 72 S CA -0.538 57.687 58.200 0.042 0.000 1.101 72 S CB 1.730 65.033 63.200 0.172 0.000 0.995 72 S HN 0.269 nan 8.310 nan 0.000 0.468 73 K N 4.780 125.207 120.400 0.046 0.000 2.103 73 K HA -0.094 4.227 4.320 0.002 0.000 0.207 73 K C 1.252 177.878 176.600 0.043 0.000 1.048 73 K CA 2.293 58.602 56.287 0.036 0.000 0.930 73 K CB -1.103 31.427 32.500 0.050 0.000 0.716 73 K HN 0.807 nan 8.250 nan 0.000 0.444 74 N N 0.012 118.784 118.700 0.119 0.000 2.290 74 N HA 0.104 4.846 4.740 0.002 0.000 0.179 74 N C 1.979 177.490 175.510 0.001 0.000 1.016 74 N CA 1.354 54.515 53.050 0.185 0.000 0.871 74 N CB -1.001 37.712 38.487 0.377 0.000 0.987 74 N HN 0.511 nan 8.380 nan 0.000 0.431 75 G N 0.983 109.639 108.800 -0.239 0.000 2.446 75 G HA2 -0.221 3.740 3.960 0.002 0.000 0.217 75 G HA3 -0.221 3.740 3.960 0.002 0.000 0.217 75 G C 1.627 176.119 174.900 -0.680 0.000 1.168 75 G CA 1.535 45.907 45.100 -1.213 0.000 0.771 75 G HN 0.323 nan 8.290 nan 0.000 0.551 76 V N -1.153 118.558 119.914 -0.338 0.000 2.591 76 V HA 0.265 4.386 4.120 0.002 0.000 0.249 76 V C 2.875 178.939 176.094 -0.050 0.000 1.053 76 V CA 1.698 63.894 62.300 -0.174 0.000 1.068 76 V CB -0.719 31.051 31.823 -0.089 0.000 0.689 76 V HN 0.405 nan 8.190 nan 0.000 0.462 77 A N 0.873 123.668 122.820 -0.042 0.000 1.902 77 A HA 0.054 4.375 4.320 0.002 0.000 0.217 77 A C 2.514 180.148 177.584 0.083 0.000 1.181 77 A CA 2.436 54.488 52.037 0.025 0.000 0.623 77 A CB -1.089 17.936 19.000 0.041 0.000 0.818 77 A HN 0.983 nan 8.150 nan 0.000 0.443 78 A N -1.170 121.669 122.820 0.031 0.000 1.858 78 A HA -0.029 4.292 4.320 0.002 0.000 0.216 78 A C 2.034 179.750 177.584 0.221 0.000 1.190 78 A CA 1.636 53.774 52.037 0.168 0.000 0.617 78 A CB -0.790 18.300 19.000 0.151 0.000 0.827 78 A HN 0.579 nan 8.150 nan 0.000 0.443 79 F N 0.324 120.070 119.950 -0.340 0.000 2.161 79 F HA -0.194 4.334 4.527 0.002 0.000 0.300 79 F C 2.333 178.093 175.800 -0.066 0.000 1.089 79 F CA 1.927 59.626 58.000 -0.502 0.000 1.282 79 F CB -0.552 38.021 39.000 -0.712 0.000 1.010 79 F HN 0.528 nan 8.300 nan 0.000 0.485 80 H N -0.021 118.996 119.070 -0.089 0.000 2.321 80 H HA -0.106 4.451 4.556 0.002 0.000 0.300 80 H C 2.182 177.463 175.328 -0.077 0.000 1.087 80 H CA 1.549 57.526 56.048 -0.117 0.000 1.319 80 H CB -0.354 29.383 29.762 -0.042 0.000 1.379 80 H HN 0.290 nan 8.280 nan 0.000 0.501 81 A N 0.757 123.684 122.820 0.179 0.000 1.908 81 A HA -0.215 4.107 4.320 0.002 0.000 0.218 81 A C 2.393 180.013 177.584 0.060 0.000 1.181 81 A CA 1.609 53.726 52.037 0.134 0.000 0.627 81 A CB -1.256 17.860 19.000 0.193 0.000 0.818 81 A HN 0.542 nan 8.150 nan 0.000 0.445 82 F N 0.449 120.397 119.950 -0.003 0.000 2.146 82 F HA -0.045 4.483 4.527 0.002 0.000 0.298 82 F C 1.796 177.485 175.800 -0.185 0.000 1.096 82 F CA 1.488 59.494 58.000 0.010 0.000 1.275 82 F CB -0.241 38.942 39.000 0.305 0.000 1.008 82 F HN 0.123 nan 8.300 nan 0.000 0.480 83 L N 0.265 121.193 121.223 -0.491 0.000 2.201 83 L HA -0.184 4.157 4.340 0.002 0.000 0.212 83 L C 2.397 178.925 176.870 -0.569 0.000 1.105 83 L CA 1.159 55.612 54.840 -0.646 0.000 0.775 83 L CB -0.722 40.959 42.059 -0.630 0.000 0.913 83 L HN 0.098 nan 8.230 nan 0.000 0.440 84 K N -0.065 120.036 120.400 -0.498 0.000 2.103 84 K HA -0.191 4.130 4.320 0.002 0.000 0.207 84 K C 2.136 178.382 176.600 -0.591 0.000 1.048 84 K CA 2.023 58.053 56.287 -0.428 0.000 0.930 84 K CB -0.362 31.973 32.500 -0.275 0.000 0.716 84 K HN 0.472 nan 8.250 nan 0.000 0.444 85 T N -1.175 113.025 114.554 -0.591 0.000 2.962 85 T HA -0.075 4.277 4.350 0.002 0.000 0.270 85 T C 1.346 175.508 174.700 -0.896 0.000 1.088 85 T CA 0.927 62.623 62.100 -0.672 0.000 1.127 85 T CB -0.007 68.604 68.868 -0.430 0.000 0.883 85 T HN 0.238 nan 8.240 nan 0.000 0.493 86 E N 0.163 119.879 120.200 -0.807 0.000 2.476 86 E HA 0.261 4.612 4.350 0.002 0.000 0.196 86 E C -0.613 175.791 176.600 -0.327 0.000 1.029 86 E CA -0.511 55.559 56.400 -0.550 0.000 0.896 86 E CB -0.081 29.328 29.700 -0.484 0.000 1.012 86 E HN 0.532 nan 8.360 nan 0.000 0.475 87 F N 0.415 120.248 119.950 -0.194 0.000 3.039 87 F HA -0.250 4.278 4.527 0.002 0.000 0.287 87 F C 1.060 176.778 175.800 -0.136 0.000 0.956 87 F CA 0.830 58.746 58.000 -0.140 0.000 0.971 87 F CB -2.433 36.508 39.000 -0.099 0.000 0.943 87 F HN 0.027 nan 8.300 nan 0.000 0.766 88 S N -0.731 114.898 115.700 -0.118 0.000 2.787 88 S HA 0.063 4.534 4.470 0.002 0.000 0.255 88 S C 1.674 176.186 174.600 -0.147 0.000 1.051 88 S CA 0.254 58.385 58.200 -0.115 0.000 1.124 88 S CB 0.100 63.197 63.200 -0.173 0.000 1.104 88 S HN 0.499 nan 8.310 nan 0.000 0.623 89 E N 2.198 122.278 120.200 -0.200 0.000 2.274 89 E HA -0.155 4.196 4.350 0.002 0.000 0.194 89 E C 1.500 178.062 176.600 -0.064 0.000 0.996 89 E CA 1.062 57.291 56.400 -0.286 0.000 0.840 89 E CB -0.474 28.892 29.700 -0.557 0.000 0.772 89 E HN 0.786 nan 8.360 nan 0.000 0.491 90 E N 1.655 121.881 120.200 0.043 0.000 2.209 90 E HA -0.224 4.128 4.350 0.002 0.000 0.196 90 E C 1.252 177.964 176.600 0.186 0.000 0.993 90 E CA 1.021 57.541 56.400 0.199 0.000 0.819 90 E CB -0.526 29.302 29.700 0.213 0.000 0.745 90 E HN 0.170 nan 8.360 nan 0.000 0.477 91 N N 0.981 119.744 118.700 0.106 0.000 2.058 91 N HA -0.122 4.619 4.740 0.002 0.000 0.191 91 N C 1.916 177.523 175.510 0.162 0.000 1.037 91 N CA 1.143 54.277 53.050 0.139 0.000 0.848 91 N CB -0.546 38.001 38.487 0.100 0.000 1.021 91 N HN 0.196 nan 8.380 nan 0.000 0.422 92 L N 1.943 123.230 121.223 0.107 0.000 2.056 92 L HA -0.077 4.264 4.340 0.002 0.000 0.207 92 L C 1.819 178.796 176.870 0.179 0.000 1.078 92 L CA 1.615 56.546 54.840 0.151 0.000 0.749 92 L CB -0.624 41.491 42.059 0.092 0.000 0.901 92 L HN 0.173 nan 8.230 nan 0.000 0.433 93 E N -1.199 119.108 120.200 0.178 0.000 2.085 93 E HA -0.294 4.058 4.350 0.002 0.000 0.194 93 E C 2.043 178.548 176.600 -0.159 0.000 0.994 93 E CA 1.650 58.147 56.400 0.162 0.000 0.801 93 E CB -0.407 29.513 29.700 0.366 0.000 0.743 93 E HN 0.514 nan 8.360 nan 0.000 0.453 94 F N 0.256 119.835 119.950 -0.617 0.000 2.102 94 F HA -0.179 4.349 4.527 0.002 0.000 0.298 94 F C 2.031 177.546 175.800 -0.475 0.000 1.105 94 F CA 1.423 58.761 58.000 -1.103 0.000 1.239 94 F CB -0.688 37.754 39.000 -0.931 0.000 0.991 94 F HN 0.077 nan 8.300 nan 0.000 0.474 95 W N 1.070 122.036 121.300 -0.556 0.000 2.318 95 W HA -0.240 4.421 4.660 0.001 0.000 0.313 95 W C 2.113 178.393 176.519 -0.398 0.000 1.221 95 W CA 2.526 59.569 57.345 -0.504 0.000 1.266 95 W CB -0.449 28.871 29.460 -0.234 0.000 1.150 95 W HN 0.074 nan 8.180 nan 0.000 0.496 96 L N 0.037 121.241 121.223 -0.032 0.000 2.093 96 L HA -0.160 4.182 4.340 0.002 0.000 0.208 96 L C 2.709 179.426 176.870 -0.255 0.000 1.085 96 L CA 1.183 55.967 54.840 -0.093 0.000 0.755 96 L CB -1.320 40.781 42.059 0.070 0.000 0.904 96 L HN 0.080 nan 8.230 nan 0.000 0.435 97 A N -0.593 122.057 122.820 -0.284 0.000 1.877 97 A HA -0.243 4.078 4.320 0.002 0.000 0.216 97 A C 2.425 179.823 177.584 -0.309 0.000 1.186 97 A CA 1.933 53.828 52.037 -0.238 0.000 0.620 97 A CB -1.202 17.665 19.000 -0.222 0.000 0.822 97 A HN 0.533 nan 8.150 nan 0.000 0.443 98 C N -0.590 118.360 119.300 -0.584 0.000 2.413 98 C HA -0.089 4.372 4.460 0.002 0.000 0.276 98 C C 2.705 177.499 174.990 -0.326 0.000 1.248 98 C CA 1.106 59.818 59.018 -0.509 0.000 1.742 98 C CB -1.137 26.125 27.740 -0.795 0.000 2.017 98 C HN 0.591 nan 8.230 nan 0.000 0.481 99 E N 0.963 120.838 120.200 -0.542 0.000 2.058 99 E HA -0.163 4.188 4.350 0.002 0.000 0.194 99 E C 2.123 178.598 176.600 -0.208 0.000 0.997 99 E CA 1.222 57.356 56.400 -0.443 0.000 0.801 99 E CB -0.495 28.845 29.700 -0.600 0.000 0.746 99 E HN 0.635 nan 8.360 nan 0.000 0.450 100 E N 0.215 120.323 120.200 -0.152 0.000 2.077 100 E HA -0.162 4.189 4.350 0.002 0.000 0.193 100 E C 1.991 178.588 176.600 -0.006 0.000 0.989 100 E CA 0.569 56.932 56.400 -0.062 0.000 0.800 100 E CB -0.591 29.090 29.700 -0.033 0.000 0.746 100 E HN 0.297 nan 8.360 nan 0.000 0.452 101 F N 2.026 121.910 119.950 -0.110 0.000 2.134 101 F HA -0.128 4.400 4.527 0.002 0.000 0.299 101 F C 2.188 177.969 175.800 -0.030 0.000 1.097 101 F CA 1.430 59.407 58.000 -0.038 0.000 1.264 101 F CB -0.000 38.999 39.000 -0.000 0.000 1.001 101 F HN -0.134 nan 8.300 nan 0.000 0.479 102 K N 0.360 120.765 120.400 0.007 0.000 2.218 102 K HA -0.217 4.105 4.320 0.002 0.000 0.205 102 K C 1.786 178.278 176.600 -0.180 0.000 1.046 102 K CA 1.648 57.876 56.287 -0.099 0.000 0.933 102 K CB -0.092 32.377 32.500 -0.051 0.000 0.728 102 K HN 0.362 nan 8.250 nan 0.000 0.454 103 K N 0.076 120.378 120.400 -0.162 0.000 2.365 103 K HA 0.062 4.383 4.320 0.002 0.000 0.197 103 K C 0.374 176.880 176.600 -0.156 0.000 1.042 103 K CA 0.215 56.423 56.287 -0.132 0.000 0.987 103 K CB 0.203 32.647 32.500 -0.094 0.000 0.779 103 K HN 0.095 nan 8.250 nan 0.000 0.484 104 I N 2.234 122.662 120.570 -0.237 0.000 2.533 104 I HA -0.026 4.145 4.170 0.002 0.000 0.284 104 I C 1.317 177.313 176.117 -0.202 0.000 1.109 104 I CA -0.013 61.155 61.300 -0.219 0.000 1.412 104 I CB 0.748 38.569 38.000 -0.298 0.000 1.396 104 I HN 0.048 nan 8.210 nan 0.000 0.543 105 R N 2.937 123.360 120.500 -0.128 0.000 2.237 105 R HA 0.087 4.428 4.340 0.002 0.000 0.195 105 R C 0.855 177.105 176.300 -0.082 0.000 0.956 105 R CA 0.169 56.208 56.100 -0.102 0.000 1.029 105 R CB -0.006 30.250 30.300 -0.073 0.000 0.972 105 R HN 0.611 nan 8.270 nan 0.000 0.493 106 S N 0.796 116.454 115.700 -0.071 0.000 2.510 106 S HA 0.266 4.738 4.470 0.002 0.000 0.279 106 S C 1.344 175.918 174.600 -0.043 0.000 1.284 106 S CA 0.117 58.290 58.200 -0.045 0.000 1.059 106 S CB 1.340 64.523 63.200 -0.029 0.000 0.901 106 S HN 0.318 nan 8.310 nan 0.000 0.491 107 A N 4.402 127.206 122.820 -0.027 0.000 1.908 107 A HA -0.079 4.242 4.320 0.002 0.000 0.218 107 A C 2.337 179.927 177.584 0.010 0.000 1.181 107 A CA 2.248 54.277 52.037 -0.015 0.000 0.627 107 A CB -1.645 17.350 19.000 -0.008 0.000 0.818 107 A HN 1.053 nan 8.150 nan 0.000 0.445 108 T N -1.912 112.652 114.554 0.015 0.000 2.857 108 T HA -0.068 4.283 4.350 0.002 0.000 0.266 108 T C 1.754 176.487 174.700 0.055 0.000 1.048 108 T CA 1.228 63.350 62.100 0.038 0.000 1.139 108 T CB -0.225 68.661 68.868 0.030 0.000 0.874 108 T HN 0.438 nan 8.240 nan 0.000 0.455 109 K N 1.280 121.699 120.400 0.032 0.000 2.148 109 K HA 0.134 4.456 4.320 0.002 0.000 0.204 109 K C 2.331 178.970 176.600 0.066 0.000 1.050 109 K CA 0.682 56.995 56.287 0.043 0.000 0.942 109 K CB -0.587 31.919 32.500 0.008 0.000 0.724 109 K HN 0.378 nan 8.250 nan 0.000 0.446 110 L N 0.817 122.048 121.223 0.013 0.000 2.017 110 L HA -0.183 4.158 4.340 0.002 0.000 0.208 110 L C 2.660 179.689 176.870 0.265 0.000 1.073 110 L CA 1.384 56.244 54.840 0.034 0.000 0.745 110 L CB -0.603 41.401 42.059 -0.092 0.000 0.894 110 L HN 0.142 nan 8.230 nan 0.000 0.432 111 A N -1.216 121.706 122.820 0.170 0.000 1.898 111 A HA -0.220 4.101 4.320 0.002 0.000 0.216 111 A C 2.524 180.278 177.584 0.282 0.000 1.181 111 A CA 1.940 54.087 52.037 0.183 0.000 0.620 111 A CB -0.717 18.376 19.000 0.155 0.000 0.819 111 A HN 0.380 nan 8.150 nan 0.000 0.442 112 S N -0.618 115.229 115.700 0.244 0.000 2.356 112 S HA -0.218 4.254 4.470 0.002 0.000 0.223 112 S C 2.243 177.004 174.600 0.269 0.000 1.032 112 S CA 1.828 60.172 58.200 0.240 0.000 1.005 112 S CB -0.321 62.968 63.200 0.149 0.000 0.867 112 S HN 0.544 nan 8.310 nan 0.000 0.449 113 R N 1.051 121.728 120.500 0.296 0.000 2.115 113 R HA 0.174 4.515 4.340 0.002 0.000 0.230 113 R C 2.235 178.754 176.300 0.365 0.000 1.111 113 R CA 1.535 57.842 56.100 0.346 0.000 0.976 113 R CB -0.931 29.620 30.300 0.419 0.000 0.870 113 R HN 0.436 nan 8.270 nan 0.000 0.445 114 A N -0.073 123.001 122.820 0.425 0.000 1.902 114 A HA -0.168 4.153 4.320 0.002 0.000 0.217 114 A C 1.841 179.586 177.584 0.270 0.000 1.181 114 A CA 1.565 53.790 52.037 0.313 0.000 0.623 114 A CB -0.843 18.228 19.000 0.118 0.000 0.818 114 A HN 0.464 nan 8.150 nan 0.000 0.443 115 H N -0.212 118.996 119.070 0.230 0.000 2.387 115 H HA -0.149 4.408 4.556 0.002 0.000 0.299 115 H C 2.244 177.709 175.328 0.228 0.000 1.099 115 H CA 1.959 58.125 56.048 0.196 0.000 1.315 115 H CB -0.188 29.643 29.762 0.116 0.000 1.380 115 H HN 0.682 nan 8.280 nan 0.000 0.513 116 Q N 0.045 120.025 119.800 0.301 0.000 2.046 116 Q HA -0.090 4.252 4.340 0.002 0.000 0.200 116 Q C 2.624 178.726 176.000 0.170 0.000 0.975 116 Q CA 1.129 57.051 55.803 0.198 0.000 0.836 116 Q CB 0.052 28.887 28.738 0.162 0.000 0.896 116 Q HN 0.424 nan 8.270 nan 0.000 0.428 117 I N 0.069 120.746 120.570 0.177 0.000 2.179 117 I HA -0.273 3.898 4.170 0.002 0.000 0.242 117 I C 2.215 178.447 176.117 0.192 0.000 1.088 117 I CA 1.049 62.435 61.300 0.145 0.000 1.357 117 I CB -0.292 37.552 38.000 -0.260 0.000 1.051 117 I HN 0.157 nan 8.210 nan 0.000 0.409 118 F N 2.038 122.077 119.950 0.148 0.000 2.065 118 F HA -0.286 4.242 4.527 0.001 0.000 0.298 118 F C 2.429 178.270 175.800 0.067 0.000 1.112 118 F CA 2.029 60.126 58.000 0.162 0.000 1.212 118 F CB -0.265 38.842 39.000 0.178 0.000 0.975 118 F HN 0.033 nan 8.300 nan 0.000 0.476 119 E N -0.656 119.648 120.200 0.173 0.000 2.204 119 E HA -0.232 4.120 4.350 0.002 0.000 0.194 119 E C 1.913 178.422 176.600 -0.152 0.000 0.989 119 E CA 1.135 57.540 56.400 0.009 0.000 0.824 119 E CB -0.122 29.649 29.700 0.119 0.000 0.756 119 E HN 0.439 nan 8.360 nan 0.000 0.477 120 E N -0.567 119.512 120.200 -0.202 0.000 2.170 120 E HA -0.075 4.276 4.350 0.002 0.000 0.191 120 E C 0.762 176.968 176.600 -0.657 0.000 0.981 120 E CA 1.041 57.155 56.400 -0.477 0.000 0.830 120 E CB 0.182 29.485 29.700 -0.663 0.000 0.775 120 E HN 0.200 nan 8.360 nan 0.000 0.470 121 F N -1.603 118.198 119.950 -0.249 0.000 2.856 121 F HA 0.291 4.819 4.527 0.002 0.000 0.338 121 F C 1.400 176.899 175.800 -0.500 0.000 1.005 121 F CA -0.266 57.518 58.000 -0.360 0.000 1.155 121 F CB 0.614 39.325 39.000 -0.483 0.000 1.010 121 F HN -0.004 nan 8.300 nan 0.000 0.587 122 I N -0.427 119.895 120.570 -0.413 0.000 3.718 122 I HA 0.095 4.267 4.170 0.002 0.000 0.297 122 I C 1.097 176.832 176.117 -0.635 0.000 1.220 122 I CA 0.179 61.152 61.300 -0.544 0.000 1.381 122 I CB -0.834 36.868 38.000 -0.497 0.000 1.238 122 I HN 0.100 nan 8.210 nan 0.000 0.448 123 C N 0.936 119.709 119.300 -0.878 0.000 2.656 123 C HA 0.453 4.915 4.460 0.002 0.000 0.391 123 C C 1.426 176.264 174.990 -0.253 0.000 1.300 123 C CA -0.887 57.776 59.018 -0.593 0.000 2.302 123 C CB 0.485 27.933 27.740 -0.486 0.000 2.655 123 C HN 0.416 nan 8.230 nan 0.000 0.656 124 S N 2.121 117.751 115.700 -0.116 0.000 2.546 124 S HA 0.160 4.631 4.470 0.002 0.000 0.290 124 S C 0.760 175.319 174.600 -0.069 0.000 1.290 124 S CA 0.695 58.857 58.200 -0.063 0.000 1.069 124 S CB -0.225 62.972 63.200 -0.005 0.000 0.846 124 S HN 1.016 nan 8.310 nan 0.000 0.495 125 E N -0.663 119.495 120.200 -0.069 0.000 3.286 125 E HA -0.217 4.134 4.350 0.002 0.000 0.292 125 E C 0.190 176.737 176.600 -0.089 0.000 0.928 125 E CA 1.051 57.412 56.400 -0.065 0.000 0.982 125 E CB -2.596 27.079 29.700 -0.042 0.000 1.500 125 E HN 0.801 nan 8.360 nan 0.000 0.441 126 A N 1.523 124.265 122.820 -0.130 0.000 2.531 126 A HA 0.296 4.618 4.320 0.002 0.000 0.236 126 A C -0.433 177.061 177.584 -0.150 0.000 1.062 126 A CA -0.159 51.778 52.037 -0.167 0.000 0.760 126 A CB 0.228 19.086 19.000 -0.237 0.000 0.995 126 A HN -0.049 nan 8.150 nan 0.000 0.501 127 P HA -0.059 nan 4.420 nan 0.000 0.226 127 P C 0.298 177.510 177.300 -0.147 0.000 1.153 127 P CA 1.320 64.338 63.100 -0.137 0.000 0.777 127 P CB 0.170 31.789 31.700 -0.136 0.000 0.794 128 K N 0.140 120.411 120.400 -0.214 0.000 3.045 128 K HA 0.148 4.469 4.320 0.002 0.000 0.211 128 K C 0.150 176.723 176.600 -0.044 0.000 1.141 128 K CA -0.309 55.897 56.287 -0.135 0.000 1.036 128 K CB 0.475 32.830 32.500 -0.241 0.000 0.851 128 K HN 0.087 nan 8.250 nan 0.000 0.462 129 E N 2.153 122.303 120.200 -0.084 0.000 2.465 129 E HA -0.021 4.330 4.350 0.002 0.000 0.260 129 E C -0.023 176.547 176.600 -0.048 0.000 0.980 129 E CA -0.165 56.180 56.400 -0.092 0.000 0.927 129 E CB 0.662 30.300 29.700 -0.104 0.000 0.934 129 E HN 0.101 nan 8.360 nan 0.000 0.459 130 V N 2.432 122.292 119.914 -0.090 0.000 2.863 130 V HA 0.241 4.362 4.120 0.002 0.000 0.307 130 V C 0.277 176.336 176.094 -0.058 0.000 1.061 130 V CA -1.009 61.250 62.300 -0.068 0.000 1.024 130 V CB 1.532 33.278 31.823 -0.128 0.000 1.049 130 V HN 0.628 nan 8.190 nan 0.000 0.471 131 N N 3.093 121.784 118.700 -0.014 0.000 2.739 131 N HA 0.318 5.060 4.740 0.002 0.000 0.266 131 N C -0.488 175.027 175.510 0.009 0.000 1.168 131 N CA -0.202 52.848 53.050 -0.000 0.000 1.055 131 N CB -0.871 37.626 38.487 0.017 0.000 1.393 131 N HN 0.840 nan 8.380 nan 0.000 0.514 132 I N -1.683 118.884 120.570 -0.005 0.000 3.002 132 I HA 0.632 4.803 4.170 0.002 0.000 0.310 132 I C -0.365 175.767 176.117 0.025 0.000 1.087 132 I CA -1.291 60.018 61.300 0.016 0.000 1.017 132 I CB 1.752 39.759 38.000 0.012 0.000 1.226 132 I HN 0.053 nan 8.210 nan 0.000 0.443 133 D N 1.082 121.509 120.400 0.044 0.000 2.383 133 D HA 0.059 4.700 4.640 0.002 0.000 0.248 133 D C 0.967 177.314 176.300 0.078 0.000 1.170 133 D CA 0.012 54.053 54.000 0.068 0.000 0.977 133 D CB 0.464 41.306 40.800 0.072 0.000 1.120 133 D HN 0.754 nan 8.370 nan 0.000 0.481 134 H N -0.061 119.023 119.070 0.024 0.000 2.319 134 H HA -0.178 4.380 4.556 0.002 0.000 0.299 134 H C 1.487 176.839 175.328 0.039 0.000 1.092 134 H CA 2.204 58.269 56.048 0.029 0.000 1.302 134 H CB 0.280 30.056 29.762 0.023 0.000 1.373 134 H HN 0.736 nan 8.280 nan 0.000 0.497 135 E N -0.284 119.946 120.200 0.049 0.000 2.051 135 E HA -0.126 4.225 4.350 0.002 0.000 0.192 135 E C 2.060 178.641 176.600 -0.031 0.000 0.991 135 E CA 1.659 58.056 56.400 -0.005 0.000 0.799 135 E CB 0.096 29.833 29.700 0.062 0.000 0.748 135 E HN 0.417 nan 8.360 nan 0.000 0.449 136 T N 0.854 115.413 114.554 0.008 0.000 2.699 136 T HA -0.225 4.126 4.350 0.002 0.000 0.268 136 T C 1.837 176.554 174.700 0.027 0.000 1.036 136 T CA 1.589 63.706 62.100 0.028 0.000 1.147 136 T CB -0.297 68.603 68.868 0.054 0.000 0.862 136 T HN 0.207 nan 8.240 nan 0.000 0.446 137 R N 0.778 121.277 120.500 -0.002 0.000 2.073 137 R HA -0.106 4.235 4.340 0.002 0.000 0.234 137 R C 2.313 178.651 176.300 0.064 0.000 1.134 137 R CA 1.315 57.442 56.100 0.046 0.000 0.952 137 R CB -0.056 30.237 30.300 -0.012 0.000 0.850 137 R HN 0.248 nan 8.270 nan 0.000 0.433 138 E N 0.894 121.032 120.200 -0.104 0.000 2.077 138 E HA -0.177 4.174 4.350 0.002 0.000 0.193 138 E C 2.137 178.693 176.600 -0.072 0.000 0.989 138 E CA 0.976 57.307 56.400 -0.115 0.000 0.800 138 E CB -0.244 29.319 29.700 -0.227 0.000 0.746 138 E HN 0.418 nan 8.360 nan 0.000 0.452 139 L N 0.706 121.896 121.223 -0.055 0.000 2.046 139 L HA -0.178 4.164 4.340 0.002 0.000 0.208 139 L C 2.488 179.311 176.870 -0.078 0.000 1.077 139 L CA 1.508 56.316 54.840 -0.053 0.000 0.747 139 L CB -0.729 41.312 42.059 -0.029 0.000 0.896 139 L HN 0.139 nan 8.230 nan 0.000 0.432 140 T N -1.030 113.500 114.554 -0.041 0.000 2.674 140 T HA -0.229 4.122 4.350 0.002 0.000 0.265 140 T C 1.987 176.563 174.700 -0.207 0.000 1.039 140 T CA 1.197 63.250 62.100 -0.078 0.000 1.150 140 T CB -0.258 68.687 68.868 0.128 0.000 0.864 140 T HN 0.231 nan 8.240 nan 0.000 0.427 141 R N 0.590 120.956 120.500 -0.224 0.000 2.134 141 R HA -0.115 4.226 4.340 0.002 0.000 0.248 141 R C 2.383 178.463 176.300 -0.368 0.000 1.143 141 R CA 1.766 57.525 56.100 -0.569 0.000 0.957 141 R CB -0.339 29.736 30.300 -0.375 0.000 0.867 141 R HN 0.410 nan 8.270 nan 0.000 0.441 142 M N -0.543 118.927 119.600 -0.216 0.000 2.476 142 M HA -0.084 4.397 4.480 0.002 0.000 0.262 142 M C 0.866 177.070 176.300 -0.159 0.000 1.079 142 M CA 1.324 56.532 55.300 -0.154 0.000 1.104 142 M CB 0.010 32.550 32.600 -0.100 0.000 1.409 142 M HN 0.228 nan 8.290 nan 0.000 0.467 143 N N -0.232 118.346 118.700 -0.204 0.000 2.280 143 N HA 0.138 4.879 4.740 0.002 0.000 0.192 143 N C 1.344 176.702 175.510 -0.253 0.000 1.109 143 N CA -0.071 52.858 53.050 -0.201 0.000 0.855 143 N CB 0.292 38.657 38.487 -0.204 0.000 0.974 143 N HN 0.253 nan 8.380 nan 0.000 0.482 144 L N 0.521 121.537 121.223 -0.346 0.000 2.046 144 L HA -0.177 4.164 4.340 0.002 0.000 0.208 144 L C 2.257 178.936 176.870 -0.319 0.000 1.077 144 L CA 1.324 55.885 54.840 -0.466 0.000 0.747 144 L CB -0.381 41.209 42.059 -0.781 0.000 0.896 144 L HN 0.274 nan 8.230 nan 0.000 0.432 145 Q N -0.364 119.346 119.800 -0.150 0.000 2.124 145 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 145 Q C 1.388 177.392 176.000 0.007 0.000 0.977 145 Q CA 1.891 57.711 55.803 0.029 0.000 0.850 145 Q CB -0.058 28.711 28.738 0.052 0.000 0.901 145 Q HN 0.583 nan 8.270 nan 0.000 0.429 146 T N -2.163 112.371 114.554 -0.034 0.000 3.260 146 T HA 0.582 4.933 4.350 0.002 0.000 0.254 146 T C 0.101 174.784 174.700 -0.028 0.000 0.951 146 T CA -0.261 61.825 62.100 -0.023 0.000 0.918 146 T CB 0.371 69.220 68.868 -0.031 0.000 1.098 146 T HN 0.177 nan 8.240 nan 0.000 0.563 147 A N 2.233 125.040 122.820 -0.021 0.000 2.546 147 A HA 0.509 4.830 4.320 0.002 0.000 0.243 147 A C 1.012 178.627 177.584 0.052 0.000 1.063 147 A CA -0.106 51.940 52.037 0.015 0.000 0.757 147 A CB -0.141 18.919 19.000 0.100 0.000 0.991 147 A HN 0.747 nan 8.150 nan 0.000 0.503 148 T N -1.172 113.412 114.554 0.048 0.000 2.870 148 T HA 0.633 4.984 4.350 0.002 0.000 0.277 148 T C 1.181 175.928 174.700 0.080 0.000 1.000 148 T CA -0.031 62.080 62.100 0.018 0.000 0.982 148 T CB 1.269 70.132 68.868 -0.007 0.000 1.249 148 T HN 1.239 nan 8.240 nan 0.000 0.589 149 A N 0.357 123.165 122.820 -0.020 0.000 2.125 149 A HA 0.070 4.392 4.320 0.002 0.000 0.219 149 A C 2.169 179.852 177.584 0.166 0.000 1.156 149 A CA 1.699 53.733 52.037 -0.005 0.000 0.671 149 A CB -1.478 17.460 19.000 -0.104 0.000 0.794 149 A HN 1.072 nan 8.150 nan 0.000 0.459 150 T N -4.512 110.101 114.554 0.098 0.000 3.144 150 T HA -0.028 4.324 4.350 0.002 0.000 0.249 150 T C 1.539 176.253 174.700 0.024 0.000 1.089 150 T CA 0.599 62.737 62.100 0.064 0.000 0.989 150 T CB -1.027 67.850 68.868 0.017 0.000 0.992 150 T HN 0.411 nan 8.240 nan 0.000 0.540 151 C N 0.907 120.213 119.300 0.011 0.000 2.403 151 C HA -0.012 4.449 4.460 0.002 0.000 0.277 151 C C 1.406 176.090 174.990 -0.509 0.000 1.248 151 C CA 0.511 59.345 59.018 -0.306 0.000 1.762 151 C CB -1.632 25.807 27.740 -0.501 0.000 2.014 151 C HN 0.656 nan 8.230 nan 0.000 0.486 152 F N 0.289 120.218 119.950 -0.034 0.000 2.639 152 F HA 0.249 4.777 4.527 0.002 0.000 0.302 152 F C 1.565 177.361 175.800 -0.006 0.000 1.097 152 F CA -0.055 57.930 58.000 -0.024 0.000 1.294 152 F CB -0.413 38.506 39.000 -0.135 0.000 1.027 152 F HN 0.102 nan 8.300 nan 0.000 0.550 153 D N 0.816 121.277 120.400 0.101 0.000 2.117 153 D HA -0.160 4.481 4.640 0.002 0.000 0.197 153 D C 2.382 178.736 176.300 0.090 0.000 0.987 153 D CA 1.493 55.534 54.000 0.069 0.000 0.829 153 D CB -0.138 40.686 40.800 0.040 0.000 0.961 153 D HN 0.243 nan 8.370 nan 0.000 0.460 154 A N 0.949 123.824 122.820 0.092 0.000 1.855 154 A HA -0.021 4.300 4.320 0.002 0.000 0.215 154 A C 2.323 179.999 177.584 0.153 0.000 1.191 154 A CA 2.342 54.438 52.037 0.099 0.000 0.613 154 A CB -0.929 18.114 19.000 0.073 0.000 0.829 154 A HN 0.226 nan 8.150 nan 0.000 0.442 155 A N -0.738 122.216 122.820 0.223 0.000 1.883 155 A HA -0.287 4.034 4.320 0.002 0.000 0.217 155 A C 2.239 180.067 177.584 0.405 0.000 1.186 155 A CA 2.089 54.330 52.037 0.340 0.000 0.624 155 A CB -0.757 18.550 19.000 0.511 0.000 0.822 155 A HN 0.678 nan 8.150 nan 0.000 0.444 156 Q N -0.830 119.133 119.800 0.272 0.000 2.096 156 Q HA -0.134 4.207 4.340 0.002 0.000 0.204 156 Q C 2.061 178.183 176.000 0.203 0.000 0.982 156 Q CA 1.830 57.684 55.803 0.084 0.000 0.850 156 Q CB -0.555 28.095 28.738 -0.146 0.000 0.901 156 Q HN 0.597 nan 8.270 nan 0.000 0.422 157 G N 0.805 109.706 108.800 0.168 0.000 2.422 157 G HA2 -0.227 3.735 3.960 0.002 0.000 0.218 157 G HA3 -0.227 3.735 3.960 0.002 0.000 0.218 157 G C 1.392 176.388 174.900 0.160 0.000 1.146 157 G CA 0.600 45.796 45.100 0.160 0.000 0.769 157 G HN 0.165 nan 8.290 nan 0.000 0.547 158 K N 0.461 120.958 120.400 0.161 0.000 2.009 158 K HA -0.081 4.240 4.320 0.002 0.000 0.210 158 K C 2.659 179.358 176.600 0.165 0.000 1.049 158 K CA 1.657 58.031 56.287 0.145 0.000 0.929 158 K CB -1.184 31.398 32.500 0.138 0.000 0.714 158 K HN 0.272 nan 8.250 nan 0.000 0.440 159 T N 1.150 115.844 114.554 0.233 0.000 2.788 159 T HA -0.120 4.231 4.350 0.002 0.000 0.268 159 T C 1.977 176.811 174.700 0.223 0.000 1.044 159 T CA 1.150 63.402 62.100 0.253 0.000 1.139 159 T CB -0.071 69.037 68.868 0.401 0.000 0.867 159 T HN 0.285 nan 8.240 nan 0.000 0.454 160 R N 0.628 121.275 120.500 0.244 0.000 2.083 160 R HA -0.126 4.215 4.340 0.002 0.000 0.237 160 R C 2.371 178.766 176.300 0.158 0.000 1.137 160 R CA 1.805 58.020 56.100 0.192 0.000 0.951 160 R CB -0.511 29.912 30.300 0.206 0.000 0.851 160 R HN 0.296 nan 8.270 nan 0.000 0.434 161 T N 1.585 116.210 114.554 0.118 0.000 2.821 161 T HA -0.084 4.268 4.350 0.002 0.000 0.267 161 T C 1.836 176.560 174.700 0.041 0.000 1.046 161 T CA 1.115 63.253 62.100 0.062 0.000 1.139 161 T CB -0.128 68.779 68.868 0.065 0.000 0.871 161 T HN 0.162 nan 8.240 nan 0.000 0.454 162 L N 0.314 121.579 121.223 0.071 0.000 1.997 162 L HA -0.196 4.145 4.340 0.002 0.000 0.216 162 L C 2.714 179.613 176.870 0.049 0.000 1.074 162 L CA 1.692 56.570 54.840 0.063 0.000 0.763 162 L CB -0.514 41.596 42.059 0.084 0.000 0.890 162 L HN 0.334 nan 8.230 nan 0.000 0.434 163 M N -1.255 118.386 119.600 0.069 0.000 2.156 163 M HA -0.184 4.297 4.480 0.002 0.000 0.264 163 M C 2.239 178.431 176.300 -0.179 0.000 1.067 163 M CA 1.504 56.855 55.300 0.084 0.000 1.131 163 M CB -0.399 32.376 32.600 0.292 0.000 1.368 163 M HN 0.211 nan 8.290 nan 0.000 0.416 164 E N 0.599 120.553 120.200 -0.409 0.000 2.110 164 E HA -0.196 4.155 4.350 0.002 0.000 0.193 164 E C 2.183 178.648 176.600 -0.225 0.000 0.988 164 E CA 1.388 57.375 56.400 -0.689 0.000 0.804 164 E CB 0.195 29.602 29.700 -0.488 0.000 0.745 164 E HN 0.180 nan 8.360 nan 0.000 0.458 165 K N -0.246 120.094 120.400 -0.101 0.000 2.116 165 K HA -0.080 4.241 4.320 0.002 0.000 0.203 165 K C 1.430 178.025 176.600 -0.008 0.000 1.052 165 K CA 1.738 58.005 56.287 -0.033 0.000 0.952 165 K CB -0.262 32.234 32.500 -0.008 0.000 0.729 165 K HN 0.343 nan 8.250 nan 0.000 0.446 166 D N -1.344 119.063 120.400 0.012 0.000 2.943 166 D HA 0.177 4.818 4.640 0.002 0.000 0.282 166 D C 1.906 178.267 176.300 0.102 0.000 1.148 166 D CA 1.397 55.426 54.000 0.049 0.000 1.006 166 D CB 0.299 41.130 40.800 0.051 0.000 1.168 166 D HN 0.296 nan 8.370 nan 0.000 0.450 167 S N -0.777 115.026 115.700 0.171 0.000 2.456 167 S HA -0.019 4.452 4.470 0.002 0.000 0.224 167 S C 1.666 176.532 174.600 0.443 0.000 1.035 167 S CA -0.006 58.404 58.200 0.350 0.000 0.940 167 S CB -0.265 63.137 63.200 0.336 0.000 0.799 167 S HN 0.328 nan 8.310 nan 0.000 0.508 168 Y N 3.931 124.295 120.300 0.106 0.000 2.128 168 Y HA -0.070 4.481 4.550 0.002 0.000 0.284 168 Y C -1.316 174.533 175.900 -0.084 0.000 1.154 168 Y CA 1.155 59.158 58.100 -0.162 0.000 1.149 168 Y CB -1.583 36.415 38.460 -0.770 0.000 0.976 168 Y HN 0.200 nan 8.280 nan 0.000 0.505 169 P HA -0.115 nan 4.420 nan 0.000 0.218 169 P C 1.310 178.487 177.300 -0.206 0.000 1.149 169 P CA 2.021 64.922 63.100 -0.332 0.000 0.817 169 P CB -0.059 31.541 31.700 -0.165 0.000 0.785 170 R N -2.083 118.378 120.500 -0.065 0.000 2.119 170 R HA -0.002 4.339 4.340 0.002 0.000 0.222 170 R C 2.154 178.289 176.300 -0.275 0.000 1.088 170 R CA 0.679 56.772 56.100 -0.012 0.000 0.984 170 R CB -0.843 29.602 30.300 0.242 0.000 0.884 170 R HN 0.190 nan 8.270 nan 0.000 0.447 171 F N 1.816 121.368 119.950 -0.663 0.000 2.095 171 F HA -0.187 4.341 4.527 0.002 0.000 0.298 171 F C 1.774 177.222 175.800 -0.586 0.000 1.104 171 F CA 1.527 58.872 58.000 -1.092 0.000 1.232 171 F CB -0.271 38.419 39.000 -0.515 0.000 0.987 171 F HN -0.112 nan 8.300 nan 0.000 0.475 172 L N -0.099 120.786 121.223 -0.565 0.000 2.275 172 L HA -0.165 4.176 4.340 0.002 0.000 0.215 172 L C 2.069 178.788 176.870 -0.252 0.000 1.119 172 L CA 1.088 55.576 54.840 -0.587 0.000 0.790 172 L CB -0.677 41.055 42.059 -0.545 0.000 0.919 172 L HN -0.075 nan 8.230 nan 0.000 0.443 173 K N -0.508 119.756 120.400 -0.228 0.000 2.404 173 K HA 0.100 4.421 4.320 0.002 0.000 0.194 173 K C 1.037 177.580 176.600 -0.094 0.000 1.023 173 K CA 0.337 56.556 56.287 -0.114 0.000 1.094 173 K CB -0.122 32.330 32.500 -0.079 0.000 0.841 173 K HN 0.560 nan 8.250 nan 0.000 0.523 174 S N 1.036 116.630 115.700 -0.177 0.000 2.572 174 S HA 0.146 4.617 4.470 0.002 0.000 0.279 174 S C -1.856 172.712 174.600 -0.054 0.000 1.341 174 S CA -1.026 57.115 58.200 -0.098 0.000 1.043 174 S CB 1.086 64.178 63.200 -0.180 0.000 0.887 174 S HN -0.033 nan 8.310 nan 0.000 0.516 175 P HA -0.007 nan 4.420 nan 0.000 0.217 175 P C 1.541 178.831 177.300 -0.017 0.000 1.150 175 P CA 1.634 64.728 63.100 -0.010 0.000 0.832 175 P CB -0.226 31.480 31.700 0.012 0.000 0.787 176 A N -1.247 121.578 122.820 0.008 0.000 1.902 176 A HA -0.235 4.086 4.320 0.002 0.000 0.217 176 A C 2.306 179.882 177.584 -0.013 0.000 1.181 176 A CA 1.521 53.576 52.037 0.029 0.000 0.623 176 A CB -1.857 17.199 19.000 0.093 0.000 0.818 176 A HN 0.171 nan 8.150 nan 0.000 0.443 177 Y N 0.361 120.544 120.300 -0.194 0.000 2.220 177 Y HA -0.095 4.457 4.550 0.002 0.000 0.291 177 Y C 2.473 178.282 175.900 -0.152 0.000 1.129 177 Y CA 1.688 59.642 58.100 -0.243 0.000 1.161 177 Y CB -0.242 37.869 38.460 -0.581 0.000 0.997 177 Y HN 0.238 nan 8.280 nan 0.000 0.522 178 R N -0.059 120.326 120.500 -0.192 0.000 2.096 178 R HA -0.183 4.159 4.340 0.002 0.000 0.235 178 R C 1.887 178.057 176.300 -0.217 0.000 1.127 178 R CA 1.590 57.568 56.100 -0.203 0.000 0.968 178 R CB -0.513 29.737 30.300 -0.084 0.000 0.861 178 R HN 0.378 nan 8.270 nan 0.000 0.440 179 D N 0.841 121.151 120.400 -0.149 0.000 2.084 179 D HA -0.132 4.509 4.640 0.002 0.000 0.194 179 D C 1.872 178.102 176.300 -0.117 0.000 0.990 179 D CA 1.200 55.142 54.000 -0.096 0.000 0.826 179 D CB -0.057 40.721 40.800 -0.038 0.000 0.971 179 D HN 0.092 nan 8.370 nan 0.000 0.453 180 L N 0.034 121.164 121.223 -0.156 0.000 2.083 180 L HA -0.127 4.214 4.340 0.002 0.000 0.209 180 L C 2.613 179.300 176.870 -0.305 0.000 1.083 180 L CA 1.168 55.933 54.840 -0.124 0.000 0.752 180 L CB -0.513 41.464 42.059 -0.137 0.000 0.899 180 L HN 0.084 nan 8.230 nan 0.000 0.433 181 A N -0.048 122.430 122.820 -0.570 0.000 1.898 181 A HA -0.140 4.181 4.320 0.002 0.000 0.216 181 A C 2.557 179.989 177.584 -0.254 0.000 1.181 181 A CA 1.576 53.299 52.037 -0.525 0.000 0.620 181 A CB -0.642 17.970 19.000 -0.646 0.000 0.819 181 A HN 0.394 nan 8.150 nan 0.000 0.442 182 A N -0.462 122.246 122.820 -0.187 0.000 1.865 182 A HA -0.265 4.056 4.320 0.002 0.000 0.217 182 A C 2.135 179.685 177.584 -0.056 0.000 1.191 182 A CA 1.783 53.759 52.037 -0.101 0.000 0.623 182 A CB -0.692 18.260 19.000 -0.079 0.000 0.826 182 A HN 0.650 nan 8.150 nan 0.000 0.444 183 Q N -0.858 118.931 119.800 -0.019 0.000 2.124 183 Q HA -0.100 4.241 4.340 0.002 0.000 0.202 183 Q C 2.426 178.503 176.000 0.128 0.000 0.977 183 Q CA 1.236 57.070 55.803 0.051 0.000 0.850 183 Q CB -0.367 28.427 28.738 0.093 0.000 0.901 183 Q HN 0.705 nan 8.270 nan 0.000 0.429 184 A N 0.668 123.553 122.820 0.107 0.000 1.873 184 A HA -0.151 4.170 4.320 0.002 0.000 0.215 184 A C 2.293 179.843 177.584 -0.056 0.000 1.186 184 A CA 1.639 53.673 52.037 -0.006 0.000 0.616 184 A CB -0.452 18.359 19.000 -0.315 0.000 0.823 184 A HN 0.247 nan 8.150 nan 0.000 0.442 185 S N 0.048 115.701 115.700 -0.079 0.000 2.402 185 S HA 0.012 4.483 4.470 0.002 0.000 0.229 185 S C 2.237 176.814 174.600 -0.039 0.000 1.021 185 S CA 1.029 59.190 58.200 -0.065 0.000 0.974 185 S CB -0.404 62.754 63.200 -0.070 0.000 0.800 185 S HN 0.776 nan 8.310 nan 0.000 0.484 186 A N 1.912 124.716 122.820 -0.027 0.000 1.902 186 A HA 0.335 4.656 4.320 0.002 0.000 0.217 186 A C 1.486 179.063 177.584 -0.012 0.000 1.181 186 A CA 1.124 53.152 52.037 -0.015 0.000 0.623 186 A CB -0.982 18.012 19.000 -0.010 0.000 0.818 186 A HN 0.545 nan 8.150 nan 0.000 0.443 187 A N 0.000 122.812 122.820 -0.014 0.000 2.254 187 A HA 0.000 4.321 4.320 0.002 0.000 0.244 187 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 187 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 187 A HN 0.000 nan 8.150 nan 0.000 0.486