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 2pfx_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTKPKEPTA LDLPXADPLP DETQKYFEIC QEKLGXVPNV LKAYAFNVEK DATA SEQUENCE LNAFTAXYND LXLGESQLSK LEREXIAVVV SSINKCFYCL VAHGAAVRQL DATA SEQUENCE SGDPQLGEXL VXNYRVAPLD ARQRVXLDFA AKXTRASAEI EEADREVLRS DATA SEQUENCE HGFNDRDIWD IANVTGFFNX TNRVASATAX XPNAEYHGQF R 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.889 174.900 -0.017 0.000 0.946 0 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 3 K N 3.151 123.553 120.400 0.004 0.000 2.491 3 K HA 0.542 4.863 4.320 0.001 0.000 0.279 3 K C -1.972 174.639 176.600 0.019 0.000 1.026 3 K CA -0.558 55.736 56.287 0.012 0.000 1.070 3 K CB -1.190 31.319 32.500 0.015 0.000 0.887 3 K HN 0.691 nan 8.250 nan 0.000 0.481 4 P HA 0.063 nan 4.420 nan 0.000 0.266 4 P C -0.155 177.170 177.300 0.043 0.000 1.195 4 P CA -0.399 62.723 63.100 0.037 0.000 0.768 4 P CB 0.611 32.347 31.700 0.061 0.000 0.838 5 K N 2.826 123.245 120.400 0.033 0.000 2.436 5 K HA 0.080 4.401 4.320 0.001 0.000 0.275 5 K C 0.066 176.694 176.600 0.047 0.000 0.999 5 K CA 0.357 56.662 56.287 0.030 0.000 0.980 5 K CB 0.417 32.925 32.500 0.013 0.000 0.919 5 K HN 0.498 nan 8.250 nan 0.000 0.484 6 E N 3.078 123.305 120.200 0.046 0.000 2.244 6 E HA 0.198 4.549 4.350 0.001 0.000 0.266 6 E C -1.658 174.964 176.600 0.037 0.000 0.914 6 E CA -1.857 54.576 56.400 0.055 0.000 0.794 6 E CB 1.514 31.253 29.700 0.066 0.000 1.210 6 E HN 0.403 nan 8.360 nan 0.000 0.414 7 P HA -0.050 nan 4.420 nan 0.000 0.231 7 P C 0.322 177.639 177.300 0.029 0.000 1.168 7 P CA 0.826 63.954 63.100 0.047 0.000 0.779 7 P CB 0.299 32.020 31.700 0.034 0.000 0.844 8 T N -4.752 109.801 114.554 -0.003 0.000 2.831 8 T HA 0.687 5.037 4.350 0.001 0.000 0.287 8 T C 0.820 175.513 174.700 -0.012 0.000 1.070 8 T CA -0.209 61.881 62.100 -0.017 0.000 1.010 8 T CB 1.387 70.215 68.868 -0.067 0.000 1.264 8 T HN -0.126 nan 8.240 nan 0.000 0.532 9 A N 0.041 122.852 122.820 -0.016 0.000 2.238 9 A HA 0.444 4.764 4.320 0.001 0.000 0.208 9 A C 0.826 178.386 177.584 -0.040 0.000 1.177 9 A CA -0.154 51.872 52.037 -0.018 0.000 0.804 9 A CB -0.798 18.195 19.000 -0.011 0.000 0.823 9 A HN 0.701 nan 8.150 nan 0.000 0.482 10 L N 0.305 121.490 121.223 -0.064 0.000 2.350 10 L HA 0.221 4.562 4.340 0.001 0.000 0.275 10 L C -0.191 176.622 176.870 -0.095 0.000 1.099 10 L CA -0.649 54.137 54.840 -0.090 0.000 0.808 10 L CB 1.045 43.025 42.059 -0.132 0.000 1.149 10 L HN 0.170 nan 8.230 nan 0.000 0.442 11 D N 4.272 124.615 120.400 -0.095 0.000 2.435 11 D HA 0.244 4.885 4.640 0.001 0.000 0.230 11 D C -0.589 175.626 176.300 -0.142 0.000 1.215 11 D CA 0.209 54.154 54.000 -0.091 0.000 0.947 11 D CB 0.110 40.869 40.800 -0.067 0.000 1.048 11 D HN 0.302 nan 8.370 nan 0.000 0.512 12 L N 5.616 126.738 121.223 -0.167 0.000 2.488 12 L HA 0.330 4.671 4.340 0.001 0.000 0.250 12 L C -1.752 175.027 176.870 -0.152 0.000 1.280 12 L CA -1.456 53.214 54.840 -0.284 0.000 0.929 12 L CB 1.151 42.906 42.059 -0.507 0.000 1.200 12 L HN 0.369 nan 8.230 nan 0.000 0.495 16 D N 0.483 120.907 120.400 0.040 0.000 2.212 16 D HA 0.132 4.773 4.640 0.001 0.000 0.197 16 D C -0.746 175.574 176.300 0.033 0.000 1.004 16 D CA 2.119 56.140 54.000 0.036 0.000 0.864 16 D CB -2.100 38.716 40.800 0.027 0.000 1.027 16 D HN 0.720 nan 8.370 nan 0.000 0.455 17 P HA 0.410 nan 4.420 nan 0.000 0.279 17 P C -0.467 176.840 177.300 0.012 0.000 1.318 17 P CA -0.306 62.805 63.100 0.019 0.000 0.819 17 P CB 0.598 32.306 31.700 0.013 0.000 0.927 18 L N 5.837 127.065 121.223 0.009 0.000 2.483 18 L HA 0.158 4.499 4.340 0.001 0.000 0.275 18 L C -1.575 175.275 176.870 -0.032 0.000 1.220 18 L CA -1.680 53.148 54.840 -0.020 0.000 0.833 18 L CB -0.546 41.480 42.059 -0.056 0.000 1.102 18 L HN 0.231 nan 8.230 nan 0.000 0.490 19 P HA -0.020 nan 4.420 nan 0.000 0.265 19 P C -0.172 177.096 177.300 -0.053 0.000 1.187 19 P CA -0.097 62.976 63.100 -0.046 0.000 0.766 19 P CB 0.490 32.156 31.700 -0.058 0.000 0.820 20 D N 1.538 121.918 120.400 -0.032 0.000 2.133 20 D HA -0.179 4.462 4.640 0.001 0.000 0.195 20 D C 1.594 177.877 176.300 -0.028 0.000 0.997 20 D CA 1.393 55.380 54.000 -0.022 0.000 0.840 20 D CB -0.110 40.684 40.800 -0.011 0.000 0.947 20 D HN 0.428 nan 8.370 nan 0.000 0.452 21 E N -0.197 119.981 120.200 -0.036 0.000 2.153 21 E HA -0.087 4.264 4.350 0.001 0.000 0.194 21 E C 2.081 178.650 176.600 -0.051 0.000 0.988 21 E CA 0.845 57.225 56.400 -0.033 0.000 0.811 21 E CB -0.358 29.316 29.700 -0.044 0.000 0.746 21 E HN 0.317 nan 8.360 nan 0.000 0.466 22 T N 0.857 115.336 114.554 -0.126 0.000 2.896 22 T HA -0.131 4.219 4.350 0.001 0.000 0.263 22 T C 1.836 176.330 174.700 -0.343 0.000 1.050 22 T CA 1.151 63.087 62.100 -0.273 0.000 1.140 22 T CB -0.070 68.579 68.868 -0.366 0.000 0.877 22 T HN 0.031 nan 8.240 nan 0.000 0.457 23 Q N 1.872 121.563 119.800 -0.182 0.000 2.077 23 Q HA -0.105 4.236 4.340 0.001 0.000 0.206 23 Q C 2.085 178.106 176.000 0.036 0.000 0.989 23 Q CA 1.819 57.588 55.803 -0.057 0.000 0.853 23 Q CB -0.264 28.466 28.738 -0.012 0.000 0.907 23 Q HN 0.401 nan 8.270 nan 0.000 0.418 24 K N -1.183 119.239 120.400 0.037 0.000 2.063 24 K HA -0.203 4.118 4.320 0.001 0.000 0.208 24 K C 2.129 178.809 176.600 0.134 0.000 1.048 24 K CA 1.488 57.820 56.287 0.074 0.000 0.928 24 K CB -0.435 32.102 32.500 0.062 0.000 0.713 24 K HN 0.296 nan 8.250 nan 0.000 0.442 25 Y N 0.382 120.695 120.300 0.023 0.000 2.181 25 Y HA -0.221 4.329 4.550 0.001 0.000 0.288 25 Y C 1.777 177.836 175.900 0.265 0.000 1.146 25 Y CA 1.380 59.538 58.100 0.097 0.000 1.164 25 Y CB -0.182 38.307 38.460 0.048 0.000 0.982 25 Y HN -0.045 nan 8.280 nan 0.000 0.515 26 F N 0.918 120.854 119.950 -0.024 0.000 2.234 26 F HA -0.101 4.426 4.527 0.001 0.000 0.299 26 F C 2.244 177.980 175.800 -0.107 0.000 1.087 26 F CA 1.275 59.209 58.000 -0.110 0.000 1.340 26 F CB -1.053 37.951 39.000 0.006 0.000 1.031 26 F HN 0.202 nan 8.300 nan 0.000 0.500 27 E N -0.117 120.164 120.200 0.134 0.000 2.110 27 E HA -0.185 4.166 4.350 0.001 0.000 0.193 27 E C 2.362 178.962 176.600 0.000 0.000 0.988 27 E CA 0.896 57.328 56.400 0.054 0.000 0.804 27 E CB -0.056 29.676 29.700 0.054 0.000 0.745 27 E HN 0.201 nan 8.360 nan 0.000 0.458 28 I N 0.729 121.287 120.570 -0.020 0.000 2.252 28 I HA -0.271 3.899 4.170 0.001 0.000 0.245 28 I C 2.349 178.401 176.117 -0.108 0.000 1.102 28 I CA 0.882 62.151 61.300 -0.051 0.000 1.385 28 I CB -1.010 36.972 38.000 -0.030 0.000 1.064 28 I HN 0.301 nan 8.210 nan 0.000 0.414 29 C N 0.418 119.591 119.300 -0.212 0.000 2.413 29 C HA -0.203 4.258 4.460 0.001 0.000 0.276 29 C C 2.903 177.817 174.990 -0.128 0.000 1.236 29 C CA 1.005 59.896 59.018 -0.211 0.000 1.735 29 C CB -1.105 26.447 27.740 -0.312 0.000 2.031 29 C HN 0.525 nan 8.230 nan 0.000 0.474 30 Q N 1.487 121.221 119.800 -0.110 0.000 2.096 30 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 30 Q C 1.948 177.914 176.000 -0.057 0.000 0.982 30 Q CA 2.309 58.062 55.803 -0.084 0.000 0.850 30 Q CB -0.466 28.238 28.738 -0.057 0.000 0.901 30 Q HN 0.695 nan 8.270 nan 0.000 0.422 31 E N 0.205 120.380 120.200 -0.042 0.000 2.047 31 E HA -0.138 4.213 4.350 0.001 0.000 0.191 31 E C 1.762 178.350 176.600 -0.020 0.000 0.987 31 E CA 1.524 57.909 56.400 -0.024 0.000 0.799 31 E CB -0.239 29.453 29.700 -0.013 0.000 0.752 31 E HN 0.303 nan 8.360 nan 0.000 0.449 32 K N -0.305 120.081 120.400 -0.025 0.000 2.103 32 K HA -0.022 4.298 4.320 0.001 0.000 0.204 32 K C 1.733 178.333 176.600 0.001 0.000 1.052 32 K CA 1.172 57.455 56.287 -0.007 0.000 0.945 32 K CB 0.072 32.566 32.500 -0.009 0.000 0.722 32 K HN 0.255 nan 8.250 nan 0.000 0.443 33 L N -0.934 120.277 121.223 -0.021 0.000 2.672 33 L HA 0.236 4.577 4.340 0.001 0.000 0.236 33 L C 0.871 177.714 176.870 -0.044 0.000 1.092 33 L CA 0.162 54.992 54.840 -0.017 0.000 0.887 33 L CB 0.484 42.517 42.059 -0.042 0.000 1.168 33 L HN 0.316 nan 8.230 nan 0.000 0.502 37 P HA 0.160 nan 4.420 nan 0.000 0.262 37 P C 0.649 177.977 177.300 0.048 0.000 1.182 37 P CA 0.228 63.340 63.100 0.019 0.000 0.761 37 P CB 0.582 32.354 31.700 0.119 0.000 0.795 38 N N 1.865 120.668 118.700 0.171 0.000 2.289 38 N HA -0.114 4.627 4.740 0.001 0.000 0.184 38 N C 1.701 177.255 175.510 0.073 0.000 1.016 38 N CA 0.591 53.724 53.050 0.137 0.000 0.872 38 N CB -0.656 37.973 38.487 0.237 0.000 0.973 38 N HN 0.182 nan 8.380 nan 0.000 0.433 39 V N 1.042 120.997 119.914 0.069 0.000 2.392 39 V HA -0.165 3.956 4.120 0.001 0.000 0.249 39 V C 1.935 178.057 176.094 0.046 0.000 1.059 39 V CA 1.308 63.547 62.300 -0.101 0.000 1.051 39 V CB -0.218 31.530 31.823 -0.125 0.000 0.658 39 V HN 0.232 nan 8.190 nan 0.000 0.455 40 L N -0.547 120.742 121.223 0.110 0.000 2.109 40 L HA -0.134 4.207 4.340 0.001 0.000 0.207 40 L C 2.625 179.668 176.870 0.287 0.000 1.086 40 L CA 1.768 56.740 54.840 0.220 0.000 0.760 40 L CB -0.655 41.538 42.059 0.223 0.000 0.910 40 L HN 0.260 nan 8.230 nan 0.000 0.437 41 K N 0.401 120.884 120.400 0.138 0.000 2.209 41 K HA -0.121 4.200 4.320 0.001 0.000 0.204 41 K C 2.223 178.941 176.600 0.196 0.000 1.048 41 K CA 1.229 57.646 56.287 0.216 0.000 0.940 41 K CB -0.247 32.304 32.500 0.085 0.000 0.729 41 K HN 0.283 nan 8.250 nan 0.000 0.451 42 A N 0.562 123.442 122.820 0.100 0.000 1.898 42 A HA -0.141 4.179 4.320 0.001 0.000 0.216 42 A C 1.662 179.271 177.584 0.042 0.000 1.181 42 A CA 1.173 53.211 52.037 0.002 0.000 0.620 42 A CB -0.553 18.344 19.000 -0.171 0.000 0.819 42 A HN 0.291 nan 8.150 nan 0.000 0.442 43 Y N -0.614 119.711 120.300 0.041 0.000 2.544 43 Y HA 0.229 4.780 4.550 0.001 0.000 0.286 43 Y C 2.514 178.350 175.900 -0.106 0.000 1.141 43 Y CA 0.332 58.408 58.100 -0.040 0.000 1.299 43 Y CB -0.069 38.307 38.460 -0.141 0.000 1.030 43 Y HN 0.319 nan 8.280 nan 0.000 0.543 44 A N 0.185 123.132 122.820 0.212 0.000 2.248 44 A HA -0.136 4.185 4.320 0.001 0.000 0.210 44 A C 1.744 179.362 177.584 0.058 0.000 1.174 44 A CA 0.813 52.933 52.037 0.138 0.000 0.750 44 A CB -1.549 17.644 19.000 0.321 0.000 0.780 44 A HN 0.645 nan 8.150 nan 0.000 0.478 45 F N -0.657 119.321 119.950 0.047 0.000 2.451 45 F HA 0.113 4.641 4.527 0.001 0.000 0.299 45 F C 0.412 176.220 175.800 0.013 0.000 1.101 45 F CA 0.570 58.580 58.000 0.017 0.000 1.436 45 F CB -0.193 38.803 39.000 -0.006 0.000 1.074 45 F HN 0.230 nan 8.300 nan 0.000 0.553 46 N N 0.649 118.944 118.700 -0.675 0.000 2.533 46 N HA 0.079 4.819 4.740 0.001 0.000 0.289 46 N C 0.266 175.599 175.510 -0.294 0.000 1.103 46 N CA -0.204 52.561 53.050 -0.475 0.000 0.877 46 N CB 2.064 40.134 38.487 -0.694 0.000 1.419 46 N HN 0.028 nan 8.380 nan 0.000 0.517 47 V N 3.590 123.403 119.914 -0.169 0.000 2.626 47 V HA -0.106 4.015 4.120 0.001 0.000 0.252 47 V C 1.478 177.504 176.094 -0.114 0.000 1.067 47 V CA 1.837 64.056 62.300 -0.135 0.000 1.081 47 V CB -0.107 31.645 31.823 -0.118 0.000 0.686 47 V HN 0.560 nan 8.190 nan 0.000 0.468 48 E N 0.498 120.637 120.200 -0.102 0.000 2.077 48 E HA -0.173 4.178 4.350 0.001 0.000 0.193 48 E C 2.238 178.807 176.600 -0.052 0.000 0.989 48 E CA 1.434 57.793 56.400 -0.069 0.000 0.800 48 E CB -0.280 29.390 29.700 -0.051 0.000 0.746 48 E HN 0.600 nan 8.360 nan 0.000 0.452 49 K N -0.037 120.319 120.400 -0.073 0.000 2.057 49 K HA -0.094 4.227 4.320 0.001 0.000 0.206 49 K C 2.124 178.751 176.600 0.045 0.000 1.050 49 K CA 0.886 57.179 56.287 0.010 0.000 0.935 49 K CB -0.274 32.204 32.500 -0.036 0.000 0.715 49 K HN 0.067 nan 8.250 nan 0.000 0.439 50 L N 2.102 123.327 121.223 0.003 0.000 2.046 50 L HA -0.166 4.175 4.340 0.001 0.000 0.208 50 L C 1.570 178.430 176.870 -0.017 0.000 1.077 50 L CA 1.767 56.623 54.840 0.027 0.000 0.747 50 L CB -0.576 41.490 42.059 0.012 0.000 0.896 50 L HN 0.103 nan 8.230 nan 0.000 0.432 51 N N 0.291 118.950 118.700 -0.069 0.000 2.104 51 N HA -0.147 4.593 4.740 0.001 0.000 0.190 51 N C 1.818 177.297 175.510 -0.051 0.000 1.024 51 N CA 1.717 54.714 53.050 -0.088 0.000 0.853 51 N CB -0.536 37.897 38.487 -0.089 0.000 1.008 51 N HN 0.556 nan 8.380 nan 0.000 0.424 52 A N -0.030 122.777 122.820 -0.020 0.000 1.929 52 A HA -0.055 4.266 4.320 0.001 0.000 0.216 52 A C 2.093 179.672 177.584 -0.008 0.000 1.176 52 A CA 0.655 52.688 52.037 -0.007 0.000 0.628 52 A CB -0.759 18.255 19.000 0.023 0.000 0.816 52 A HN 0.285 nan 8.150 nan 0.000 0.444 53 F N 1.969 121.817 119.950 -0.170 0.000 2.084 53 F HA -0.183 4.345 4.527 0.001 0.000 0.296 53 F C 2.758 178.514 175.800 -0.073 0.000 1.111 53 F CA 2.543 60.403 58.000 -0.234 0.000 1.224 53 F CB -0.729 37.828 39.000 -0.738 0.000 0.991 53 F HN 0.316 nan 8.300 nan 0.000 0.471 54 T N -0.427 114.082 114.554 -0.075 0.000 2.821 54 T HA 0.109 4.459 4.350 0.001 0.000 0.267 54 T C 1.381 176.021 174.700 -0.099 0.000 1.046 54 T CA 0.452 62.504 62.100 -0.079 0.000 1.139 54 T CB -1.222 67.667 68.868 0.036 0.000 0.871 54 T HN 0.395 nan 8.240 nan 0.000 0.454 58 N N 1.617 120.307 118.700 -0.018 0.000 2.084 58 N HA -0.158 4.583 4.740 0.001 0.000 0.190 58 N C 1.245 176.687 175.510 -0.113 0.000 1.030 58 N CA 2.047 55.107 53.050 0.016 0.000 0.849 58 N CB -0.496 38.028 38.487 0.062 0.000 1.012 58 N HN 0.656 nan 8.380 nan 0.000 0.423 59 D N 0.249 120.555 120.400 -0.157 0.000 2.104 59 D HA -0.057 4.584 4.640 0.001 0.000 0.194 59 D C 0.728 176.915 176.300 -0.188 0.000 0.994 59 D CA 0.735 54.649 54.000 -0.143 0.000 0.830 59 D CB 0.101 40.820 40.800 -0.135 0.000 0.959 59 D HN 0.096 nan 8.370 nan 0.000 0.452 63 G N 0.331 109.103 108.800 -0.047 0.000 2.653 63 G HA2 0.200 4.161 3.960 0.001 0.000 0.265 63 G HA3 0.200 4.161 3.960 0.001 0.000 0.265 63 G C -0.225 174.662 174.900 -0.022 0.000 1.237 63 G CA -0.075 45.006 45.100 -0.032 0.000 0.946 63 G HN 0.019 nan 8.290 nan 0.000 0.522 64 E N -0.593 119.600 120.200 -0.012 0.000 2.442 64 E HA 0.266 4.617 4.350 0.001 0.000 0.262 64 E C -0.447 176.154 176.600 0.001 0.000 1.004 64 E CA 0.458 56.856 56.400 -0.003 0.000 0.928 64 E CB 0.767 30.467 29.700 -0.001 0.000 0.937 64 E HN 0.296 nan 8.360 nan 0.000 0.446 65 S N 2.476 118.181 115.700 0.008 0.000 2.586 65 S HA 0.090 4.560 4.470 0.001 0.000 0.277 65 S C 0.015 174.633 174.600 0.029 0.000 1.131 65 S CA -0.539 57.674 58.200 0.021 0.000 0.848 65 S CB 1.136 64.343 63.200 0.011 0.000 1.091 65 S HN 0.576 nan 8.310 nan 0.000 0.453 66 Q N 1.233 121.062 119.800 0.049 0.000 2.472 66 Q HA 0.193 4.534 4.340 0.001 0.000 0.208 66 Q C -0.061 175.987 176.000 0.080 0.000 0.958 66 Q CA 0.552 56.390 55.803 0.058 0.000 0.932 66 Q CB -0.067 28.715 28.738 0.073 0.000 1.007 66 Q HN 0.529 nan 8.270 nan 0.000 0.508 67 L N 2.283 123.556 121.223 0.083 0.000 2.360 67 L HA 0.102 4.443 4.340 0.001 0.000 0.276 67 L C 0.805 177.699 176.870 0.041 0.000 1.121 67 L CA -0.520 54.370 54.840 0.083 0.000 0.845 67 L CB 0.677 42.763 42.059 0.044 0.000 1.143 67 L HN 0.095 nan 8.230 nan 0.000 0.452 68 S N 2.687 118.410 115.700 0.039 0.000 2.596 68 S HA 0.092 4.563 4.470 0.001 0.000 0.260 68 S C 0.977 175.579 174.600 0.002 0.000 1.336 68 S CA -0.513 57.696 58.200 0.016 0.000 0.993 68 S CB 1.043 64.251 63.200 0.013 0.000 0.923 68 S HN 0.618 nan 8.310 nan 0.000 0.567 69 K N -0.296 120.102 120.400 -0.003 0.000 2.032 69 K HA -0.127 4.193 4.320 0.001 0.000 0.209 69 K C 1.993 178.585 176.600 -0.013 0.000 1.048 69 K CA 1.388 57.670 56.287 -0.009 0.000 0.927 69 K CB -0.587 31.911 32.500 -0.003 0.000 0.712 69 K HN 0.529 nan 8.250 nan 0.000 0.441 70 L N 2.000 123.214 121.223 -0.015 0.000 2.012 70 L HA -0.193 4.148 4.340 0.001 0.000 0.210 70 L C 1.841 178.697 176.870 -0.024 0.000 1.073 70 L CA 1.843 56.670 54.840 -0.022 0.000 0.748 70 L CB -0.422 41.625 42.059 -0.021 0.000 0.891 70 L HN 0.147 nan 8.230 nan 0.000 0.431 71 E N -0.711 119.483 120.200 -0.009 0.000 2.085 71 E HA -0.246 4.105 4.350 0.001 0.000 0.194 71 E C 2.287 178.865 176.600 -0.037 0.000 0.994 71 E CA 1.471 57.868 56.400 -0.005 0.000 0.801 71 E CB -0.084 29.636 29.700 0.034 0.000 0.743 71 E HN 0.498 nan 8.360 nan 0.000 0.453 72 R N 0.590 121.066 120.500 -0.040 0.000 2.090 72 R HA -0.024 4.316 4.340 0.001 0.000 0.228 72 R C 1.030 177.267 176.300 -0.104 0.000 1.110 72 R CA 0.488 56.552 56.100 -0.061 0.000 0.973 72 R CB 0.018 30.288 30.300 -0.050 0.000 0.869 72 R HN 0.097 nan 8.270 nan 0.000 0.440 76 A N 1.003 123.541 122.820 -0.470 0.000 1.883 76 A HA -0.151 4.170 4.320 0.001 0.000 0.217 76 A C 2.147 179.368 177.584 -0.604 0.000 1.186 76 A CA 2.507 53.949 52.037 -0.992 0.000 0.624 76 A CB -0.746 17.249 19.000 -1.676 0.000 0.822 76 A HN 0.226 nan 8.150 nan 0.000 0.444 77 V N -0.607 119.088 119.914 -0.365 0.000 2.427 77 V HA -0.191 3.930 4.120 0.001 0.000 0.248 77 V C 2.542 178.550 176.094 -0.143 0.000 1.051 77 V CA 1.774 63.958 62.300 -0.194 0.000 1.048 77 V CB -0.639 31.116 31.823 -0.113 0.000 0.666 77 V HN 0.369 nan 8.190 nan 0.000 0.456 78 V N -0.205 119.604 119.914 -0.175 0.000 2.307 78 V HA -0.211 3.910 4.120 0.001 0.000 0.245 78 V C 2.447 178.456 176.094 -0.141 0.000 1.045 78 V CA 1.861 64.053 62.300 -0.181 0.000 1.024 78 V CB -0.352 31.255 31.823 -0.361 0.000 0.651 78 V HN 0.402 nan 8.190 nan 0.000 0.449 79 V N 0.115 119.942 119.914 -0.145 0.000 2.252 79 V HA -0.286 3.834 4.120 0.001 0.000 0.249 79 V C 2.547 178.623 176.094 -0.031 0.000 1.056 79 V CA 2.526 64.784 62.300 -0.071 0.000 1.022 79 V CB -0.925 30.885 31.823 -0.022 0.000 0.641 79 V HN 0.581 nan 8.190 nan 0.000 0.445 80 S N -0.426 115.244 115.700 -0.050 0.000 2.399 80 S HA -0.220 4.250 4.470 0.001 0.000 0.231 80 S C 2.195 176.810 174.600 0.025 0.000 1.022 80 S CA 1.678 59.881 58.200 0.006 0.000 0.983 80 S CB -0.395 62.797 63.200 -0.014 0.000 0.803 80 S HN 0.618 nan 8.310 nan 0.000 0.480 81 S N 1.265 116.970 115.700 0.007 0.000 2.368 81 S HA 0.007 4.478 4.470 0.001 0.000 0.224 81 S C 1.768 176.394 174.600 0.044 0.000 1.029 81 S CA 0.840 59.061 58.200 0.036 0.000 0.988 81 S CB -0.385 62.841 63.200 0.044 0.000 0.838 81 S HN 0.477 nan 8.310 nan 0.000 0.462 82 I N 1.905 122.493 120.570 0.030 0.000 2.315 82 I HA -0.116 4.055 4.170 0.001 0.000 0.248 82 I C 1.647 177.784 176.117 0.033 0.000 1.117 82 I CA 0.920 62.240 61.300 0.033 0.000 1.404 82 I CB -0.302 37.709 38.000 0.018 0.000 1.071 82 I HN 0.275 nan 8.210 nan 0.000 0.419 83 N N 1.250 119.971 118.700 0.035 0.000 2.398 83 N HA -0.015 4.726 4.740 0.001 0.000 0.188 83 N C -0.099 175.447 175.510 0.059 0.000 1.122 83 N CA 0.268 53.343 53.050 0.043 0.000 0.866 83 N CB 0.090 38.605 38.487 0.047 0.000 0.970 83 N HN 0.235 nan 8.380 nan 0.000 0.462 84 K N -0.091 120.349 120.400 0.066 0.000 3.148 84 K HA -0.193 4.128 4.320 0.001 0.000 0.267 84 K C -0.474 176.197 176.600 0.119 0.000 0.996 84 K CA 0.254 56.593 56.287 0.086 0.000 0.737 84 K CB -2.267 30.275 32.500 0.070 0.000 1.308 84 K HN 0.235 nan 8.250 nan 0.000 0.470 85 C N 1.692 121.068 119.300 0.127 0.000 2.289 85 C HA 0.211 4.672 4.460 0.001 0.000 0.340 85 C C 1.858 176.976 174.990 0.214 0.000 1.152 85 C CA -0.892 58.228 59.018 0.169 0.000 1.650 85 C CB -1.368 26.465 27.740 0.155 0.000 2.203 85 C HN 0.521 nan 8.230 nan 0.000 0.511 86 F N 4.893 124.905 119.950 0.104 0.000 2.065 86 F HA -0.159 4.369 4.527 0.001 0.000 0.298 86 F C 1.742 177.609 175.800 0.112 0.000 1.112 86 F CA 2.539 60.600 58.000 0.102 0.000 1.212 86 F CB -0.933 38.131 39.000 0.106 0.000 0.975 86 F HN 0.797 nan 8.300 nan 0.000 0.476 87 Y N 0.196 120.464 120.300 -0.054 0.000 2.053 87 Y HA -0.337 4.214 4.550 0.001 0.000 0.277 87 Y C 2.610 178.410 175.900 -0.167 0.000 1.159 87 Y CA 2.309 60.316 58.100 -0.156 0.000 1.125 87 Y CB -1.031 37.437 38.460 0.014 0.000 0.969 87 Y HN 0.171 nan 8.280 nan 0.000 0.492 88 C N -0.133 119.276 119.300 0.182 0.000 2.450 88 C HA -0.051 4.410 4.460 0.001 0.000 0.279 88 C C 2.770 177.772 174.990 0.021 0.000 1.335 88 C CA 0.631 59.798 59.018 0.248 0.000 1.749 88 C CB -1.392 26.568 27.740 0.366 0.000 1.963 88 C HN 0.601 nan 8.230 nan 0.000 0.501 89 L N 0.322 121.517 121.223 -0.047 0.000 2.093 89 L HA -0.114 4.227 4.340 0.001 0.000 0.208 89 L C 2.555 179.303 176.870 -0.203 0.000 1.085 89 L CA 1.186 55.980 54.840 -0.077 0.000 0.755 89 L CB -0.477 41.582 42.059 -0.000 0.000 0.904 89 L HN 0.203 nan 8.230 nan 0.000 0.435 90 V N -0.361 119.315 119.914 -0.396 0.000 2.323 90 V HA -0.217 3.904 4.120 0.001 0.000 0.244 90 V C 2.660 178.303 176.094 -0.752 0.000 1.041 90 V CA 1.727 63.694 62.300 -0.555 0.000 1.025 90 V CB -0.760 30.572 31.823 -0.818 0.000 0.656 90 V HN 0.453 nan 8.190 nan 0.000 0.451 91 A N -1.020 121.200 122.820 -0.999 0.000 1.873 91 A HA -0.214 4.107 4.320 0.001 0.000 0.215 91 A C 2.116 179.148 177.584 -0.921 0.000 1.186 91 A CA 1.718 52.876 52.037 -1.465 0.000 0.616 91 A CB -0.665 17.558 19.000 -1.294 0.000 0.823 91 A HN 0.666 nan 8.150 nan 0.000 0.442 92 H N -1.058 117.795 119.070 -0.362 0.000 2.497 92 H HA 0.031 4.588 4.556 0.001 0.000 0.282 92 H C 2.432 177.644 175.328 -0.194 0.000 1.003 92 H CA 0.783 56.698 56.048 -0.222 0.000 1.307 92 H CB -0.448 29.172 29.762 -0.237 0.000 1.437 92 H HN 0.510 nan 8.280 nan 0.000 0.544 93 G N 1.192 109.924 108.800 -0.113 0.000 2.476 93 G HA2 -0.311 3.649 3.960 0.001 0.000 0.218 93 G HA3 -0.311 3.649 3.960 0.001 0.000 0.218 93 G C 1.981 176.843 174.900 -0.064 0.000 1.164 93 G CA 1.429 46.480 45.100 -0.082 0.000 0.768 93 G HN 0.466 nan 8.290 nan 0.000 0.560 94 A N 1.197 123.959 122.820 -0.096 0.000 1.883 94 A HA 0.171 4.491 4.320 0.001 0.000 0.217 94 A C 2.865 180.440 177.584 -0.014 0.000 1.186 94 A CA 2.616 54.683 52.037 0.051 0.000 0.624 94 A CB -0.943 18.126 19.000 0.115 0.000 0.822 94 A HN 0.942 nan 8.150 nan 0.000 0.444 95 A N -0.706 122.060 122.820 -0.091 0.000 1.908 95 A HA -0.028 4.292 4.320 0.001 0.000 0.218 95 A C 2.247 179.759 177.584 -0.120 0.000 1.181 95 A CA 1.894 53.867 52.037 -0.106 0.000 0.627 95 A CB -0.983 18.001 19.000 -0.027 0.000 0.818 95 A HN 0.430 nan 8.150 nan 0.000 0.445 96 V N 0.124 119.993 119.914 -0.075 0.000 2.343 96 V HA -0.265 3.856 4.120 0.001 0.000 0.247 96 V C 2.643 178.690 176.094 -0.078 0.000 1.051 96 V CA 2.192 64.452 62.300 -0.066 0.000 1.036 96 V CB -0.829 30.968 31.823 -0.043 0.000 0.654 96 V HN 0.531 nan 8.190 nan 0.000 0.451 97 R N -0.331 120.133 120.500 -0.061 0.000 2.081 97 R HA -0.213 4.127 4.340 0.001 0.000 0.235 97 R C 2.393 178.604 176.300 -0.148 0.000 1.131 97 R CA 1.750 57.834 56.100 -0.027 0.000 0.960 97 R CB -0.383 29.974 30.300 0.096 0.000 0.856 97 R HN 0.609 nan 8.270 nan 0.000 0.436 98 Q N 1.120 120.652 119.800 -0.447 0.000 1.993 98 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 98 Q C 2.089 177.866 176.000 -0.372 0.000 0.984 98 Q CA 1.419 56.720 55.803 -0.837 0.000 0.837 98 Q CB -0.017 27.920 28.738 -1.334 0.000 0.902 98 Q HN 0.335 nan 8.270 nan 0.000 0.423 99 L N 0.599 121.672 121.223 -0.250 0.000 2.291 99 L HA -0.076 4.265 4.340 0.001 0.000 0.214 99 L C 2.422 179.239 176.870 -0.088 0.000 1.120 99 L CA 1.107 55.863 54.840 -0.140 0.000 0.799 99 L CB -0.168 41.834 42.059 -0.096 0.000 0.925 99 L HN 0.330 nan 8.230 nan 0.000 0.446 100 S N -1.430 114.222 115.700 -0.080 0.000 2.503 100 S HA 0.146 4.616 4.470 0.001 0.000 0.215 100 S C 1.560 176.142 174.600 -0.029 0.000 1.003 100 S CA 0.352 58.527 58.200 -0.042 0.000 0.910 100 S CB 0.507 63.690 63.200 -0.028 0.000 0.790 100 S HN 0.415 nan 8.310 nan 0.000 0.514 101 G N 1.493 110.269 108.800 -0.039 0.000 2.249 101 G HA2 -0.225 3.736 3.960 0.001 0.000 0.273 101 G HA3 -0.225 3.736 3.960 0.001 0.000 0.273 101 G C -0.306 174.603 174.900 0.016 0.000 1.036 101 G CA 0.420 45.517 45.100 -0.005 0.000 0.824 101 G HN 0.647 nan 8.290 nan 0.000 0.504 102 D N -0.918 119.490 120.400 0.013 0.000 2.364 102 D HA 0.441 5.081 4.640 0.001 0.000 0.251 102 D C -1.036 175.281 176.300 0.028 0.000 1.282 102 D CA -1.881 52.131 54.000 0.020 0.000 0.927 102 D CB 1.161 41.968 40.800 0.011 0.000 1.267 102 D HN 0.059 nan 8.370 nan 0.000 0.531 103 P HA -0.176 nan 4.420 nan 0.000 0.216 103 P C 1.325 178.649 177.300 0.040 0.000 1.150 103 P CA 1.121 64.254 63.100 0.055 0.000 0.843 103 P CB 0.395 32.133 31.700 0.064 0.000 0.787 104 Q N -0.751 119.069 119.800 0.032 0.000 2.170 104 Q HA -0.172 4.169 4.340 0.001 0.000 0.203 104 Q C 1.957 177.972 176.000 0.025 0.000 0.976 104 Q CA 1.091 56.910 55.803 0.028 0.000 0.858 104 Q CB -0.785 27.967 28.738 0.023 0.000 0.907 104 Q HN 0.094 nan 8.270 nan 0.000 0.433 105 L N -0.077 121.159 121.223 0.022 0.000 2.046 105 L HA 0.020 4.361 4.340 0.001 0.000 0.208 105 L C 2.102 178.984 176.870 0.021 0.000 1.077 105 L CA 2.355 57.207 54.840 0.021 0.000 0.747 105 L CB -1.038 41.029 42.059 0.013 0.000 0.896 105 L HN 0.289 nan 8.230 nan 0.000 0.432 106 G N -0.754 108.057 108.800 0.018 0.000 2.442 106 G HA2 -0.163 3.798 3.960 0.001 0.000 0.219 106 G HA3 -0.163 3.798 3.960 0.001 0.000 0.219 106 G C 0.899 175.813 174.900 0.023 0.000 1.141 106 G CA 0.365 45.474 45.100 0.014 0.000 0.763 106 G HN 0.409 nan 8.290 nan 0.000 0.554 113 Y N 2.376 122.675 120.300 -0.002 0.000 2.403 113 Y HA 0.121 4.672 4.550 0.001 0.000 0.291 113 Y C 1.458 177.356 175.900 -0.003 0.000 1.143 113 Y CA 0.988 59.085 58.100 -0.005 0.000 1.257 113 Y CB -0.100 38.355 38.460 -0.009 0.000 0.984 113 Y HN 0.378 nan 8.280 nan 0.000 0.550 114 R N 0.853 120.921 120.500 -0.720 0.000 2.237 114 R HA -0.056 4.285 4.340 0.001 0.000 0.219 114 R C 2.045 178.203 176.300 -0.236 0.000 1.080 114 R CA 1.330 57.073 56.100 -0.595 0.000 0.995 114 R CB -0.365 29.614 30.300 -0.534 0.000 0.875 114 R HN 0.566 nan 8.270 nan 0.000 0.462 115 V N -2.315 117.512 119.914 -0.145 0.000 3.306 115 V HA 0.249 4.370 4.120 0.001 0.000 0.264 115 V C 0.975 177.047 176.094 -0.037 0.000 1.149 115 V CA 0.235 62.492 62.300 -0.072 0.000 1.143 115 V CB -0.403 31.395 31.823 -0.043 0.000 0.767 115 V HN 0.086 nan 8.190 nan 0.000 0.476 116 A N 2.881 125.689 122.820 -0.021 0.000 2.401 116 A HA 0.581 4.901 4.320 0.001 0.000 0.259 116 A C -1.695 175.894 177.584 0.007 0.000 1.103 116 A CA -1.142 50.902 52.037 0.011 0.000 0.789 116 A CB -0.269 18.759 19.000 0.046 0.000 1.035 116 A HN 0.459 nan 8.150 nan 0.000 0.491 117 P HA 0.281 nan 4.420 nan 0.000 0.231 117 P C -0.787 176.520 177.300 0.012 0.000 1.811 117 P CA 0.182 63.285 63.100 0.005 0.000 1.051 117 P CB -0.157 31.546 31.700 0.004 0.000 1.951 118 L N 2.079 123.313 121.223 0.018 0.000 2.399 118 L HA 0.313 4.654 4.340 0.001 0.000 0.265 118 L C 1.073 177.950 176.870 0.011 0.000 1.089 118 L CA -0.992 53.862 54.840 0.022 0.000 0.802 118 L CB 0.613 42.698 42.059 0.043 0.000 1.180 118 L HN 0.194 nan 8.230 nan 0.000 0.454 119 D N 0.823 121.228 120.400 0.008 0.000 2.361 119 D HA 0.104 4.745 4.640 0.001 0.000 0.239 119 D C 0.817 177.103 176.300 -0.022 0.000 1.200 119 D CA -0.036 53.962 54.000 -0.003 0.000 0.915 119 D CB 1.019 41.818 40.800 -0.003 0.000 1.170 119 D HN 0.556 nan 8.370 nan 0.000 0.444 120 A N 1.081 123.870 122.820 -0.052 0.000 1.933 120 A HA -0.233 4.088 4.320 0.001 0.000 0.218 120 A C 2.172 179.612 177.584 -0.241 0.000 1.175 120 A CA 1.881 53.815 52.037 -0.173 0.000 0.628 120 A CB -0.733 18.128 19.000 -0.233 0.000 0.814 120 A HN 0.694 nan 8.150 nan 0.000 0.444 121 R N -0.286 120.143 120.500 -0.118 0.000 2.094 121 R HA -0.227 4.114 4.340 0.001 0.000 0.239 121 R C 2.213 178.587 176.300 0.124 0.000 1.137 121 R CA 2.172 58.250 56.100 -0.036 0.000 0.943 121 R CB -0.404 29.825 30.300 -0.119 0.000 0.850 121 R HN 0.696 nan 8.270 nan 0.000 0.433 122 Q N -0.596 119.250 119.800 0.077 0.000 2.123 122 Q HA -0.146 4.195 4.340 0.001 0.000 0.199 122 Q C 2.199 178.252 176.000 0.088 0.000 0.966 122 Q CA 1.167 57.036 55.803 0.109 0.000 0.845 122 Q CB -0.065 28.714 28.738 0.068 0.000 0.907 122 Q HN 0.144 nan 8.270 nan 0.000 0.439 123 R N 1.271 121.804 120.500 0.055 0.000 2.075 123 R HA -0.077 4.264 4.340 0.001 0.000 0.232 123 R C 1.131 177.484 176.300 0.089 0.000 1.126 123 R CA 1.006 57.158 56.100 0.087 0.000 0.963 123 R CB -0.837 29.490 30.300 0.045 0.000 0.858 123 R HN 0.169 nan 8.270 nan 0.000 0.435 127 D N 0.777 121.209 120.400 0.053 0.000 2.144 127 D HA -0.138 4.503 4.640 0.001 0.000 0.199 127 D C 1.704 178.058 176.300 0.090 0.000 0.984 127 D CA 1.545 55.626 54.000 0.136 0.000 0.834 127 D CB 0.008 40.918 40.800 0.183 0.000 0.955 127 D HN 0.228 nan 8.370 nan 0.000 0.465 128 F N 1.519 121.443 119.950 -0.043 0.000 2.102 128 F HA -0.137 4.391 4.527 0.001 0.000 0.298 128 F C 2.255 178.004 175.800 -0.085 0.000 1.105 128 F CA 1.493 59.459 58.000 -0.057 0.000 1.239 128 F CB -0.177 38.776 39.000 -0.079 0.000 0.991 128 F HN -0.064 nan 8.300 nan 0.000 0.474 129 A N 0.309 123.163 122.820 0.056 0.000 1.908 129 A HA -0.133 4.187 4.320 0.001 0.000 0.218 129 A C 2.391 179.900 177.584 -0.124 0.000 1.181 129 A CA 1.907 53.912 52.037 -0.053 0.000 0.627 129 A CB -1.576 17.375 19.000 -0.081 0.000 0.818 129 A HN 0.494 nan 8.150 nan 0.000 0.445 130 A N -0.313 122.424 122.820 -0.139 0.000 1.877 130 A HA -0.070 4.251 4.320 0.001 0.000 0.216 130 A C 1.619 179.152 177.584 -0.085 0.000 1.186 130 A CA 1.681 53.656 52.037 -0.103 0.000 0.620 130 A CB -0.406 18.567 19.000 -0.044 0.000 0.822 130 A HN 0.581 nan 8.150 nan 0.000 0.443 134 R N 1.564 122.034 120.500 -0.050 0.000 2.140 134 R HA 0.565 4.906 4.340 0.001 0.000 0.213 134 R C 0.915 177.190 176.300 -0.040 0.000 1.059 134 R CA 1.099 57.179 56.100 -0.034 0.000 1.000 134 R CB 0.428 30.716 30.300 -0.021 0.000 0.910 134 R HN 0.319 nan 8.270 nan 0.000 0.455 135 A N -0.114 122.669 122.820 -0.062 0.000 3.411 135 A HA 0.146 4.467 4.320 0.001 0.000 0.238 135 A C 0.679 178.212 177.584 -0.085 0.000 1.140 135 A CA -0.399 51.603 52.037 -0.059 0.000 0.980 135 A CB -0.132 18.840 19.000 -0.047 0.000 1.371 135 A HN 0.170 nan 8.150 nan 0.000 0.700 136 S N -0.008 115.638 115.700 -0.090 0.000 2.419 136 S HA -0.109 4.362 4.470 0.001 0.000 0.235 136 S C 1.863 176.415 174.600 -0.081 0.000 1.019 136 S CA 1.482 59.615 58.200 -0.112 0.000 0.982 136 S CB -0.317 62.826 63.200 -0.095 0.000 0.789 136 S HN 1.566 nan 8.310 nan 0.000 0.490 137 A N 1.554 124.343 122.820 -0.052 0.000 2.121 137 A HA -0.003 4.318 4.320 0.001 0.000 0.218 137 A C 1.954 179.520 177.584 -0.031 0.000 1.154 137 A CA 1.140 53.157 52.037 -0.033 0.000 0.679 137 A CB -0.416 18.572 19.000 -0.021 0.000 0.795 137 A HN 0.708 nan 8.150 nan 0.000 0.458 138 E N -0.293 119.881 120.200 -0.044 0.000 2.474 138 E HA 0.146 4.496 4.350 0.001 0.000 0.195 138 E C -0.328 176.245 176.600 -0.044 0.000 1.039 138 E CA -0.417 55.962 56.400 -0.035 0.000 0.881 138 E CB 0.201 29.881 29.700 -0.034 0.000 0.970 138 E HN 0.457 nan 8.360 nan 0.000 0.486 139 I N 2.660 123.187 120.570 -0.071 0.000 2.618 139 I HA 0.024 4.194 4.170 0.001 0.000 0.284 139 I C 0.766 176.884 176.117 0.002 0.000 1.146 139 I CA 0.781 62.036 61.300 -0.075 0.000 1.425 139 I CB 0.241 38.147 38.000 -0.156 0.000 1.383 139 I HN 0.025 nan 8.210 nan 0.000 0.562 140 E N 3.937 124.161 120.200 0.039 0.000 2.355 140 E HA 0.157 4.508 4.350 0.001 0.000 0.261 140 E C 0.467 177.123 176.600 0.094 0.000 0.943 140 E CA -0.622 55.813 56.400 0.058 0.000 0.806 140 E CB 1.345 31.072 29.700 0.046 0.000 1.286 140 E HN 0.433 nan 8.360 nan 0.000 0.424 141 E N 1.319 121.565 120.200 0.077 0.000 2.130 141 E HA -0.192 4.159 4.350 0.001 0.000 0.196 141 E C 1.607 178.259 176.600 0.087 0.000 0.998 141 E CA 2.005 58.453 56.400 0.081 0.000 0.806 141 E CB -0.193 29.542 29.700 0.058 0.000 0.738 141 E HN 0.568 nan 8.360 nan 0.000 0.459 142 A N 0.662 123.529 122.820 0.079 0.000 1.972 142 A HA -0.192 4.129 4.320 0.001 0.000 0.219 142 A C 1.841 179.493 177.584 0.114 0.000 1.169 142 A CA 1.757 53.842 52.037 0.080 0.000 0.635 142 A CB -0.545 18.494 19.000 0.065 0.000 0.810 142 A HN 0.288 nan 8.150 nan 0.000 0.446 143 D N -0.340 120.150 120.400 0.150 0.000 2.117 143 D HA -0.120 4.520 4.640 0.001 0.000 0.198 143 D C 2.132 178.604 176.300 0.287 0.000 0.982 143 D CA 1.049 55.194 54.000 0.242 0.000 0.828 143 D CB -0.315 40.643 40.800 0.263 0.000 0.967 143 D HN 0.455 nan 8.370 nan 0.000 0.464 144 R N 0.453 121.094 120.500 0.235 0.000 2.115 144 R HA -0.106 4.235 4.340 0.001 0.000 0.230 144 R C 2.071 178.400 176.300 0.048 0.000 1.111 144 R CA 0.766 56.919 56.100 0.087 0.000 0.976 144 R CB -0.049 30.309 30.300 0.096 0.000 0.870 144 R HN 0.060 nan 8.270 nan 0.000 0.445 145 E N 0.640 120.886 120.200 0.076 0.000 2.208 145 E HA -0.087 4.264 4.350 0.001 0.000 0.193 145 E C 1.768 178.412 176.600 0.073 0.000 0.988 145 E CA 0.649 57.084 56.400 0.058 0.000 0.828 145 E CB 0.051 29.781 29.700 0.050 0.000 0.763 145 E HN 0.004 nan 8.360 nan 0.000 0.478 146 V N 0.716 120.696 119.914 0.110 0.000 2.332 146 V HA -0.278 3.842 4.120 0.001 0.000 0.248 146 V C 2.361 178.591 176.094 0.227 0.000 1.055 146 V CA 1.731 64.131 62.300 0.166 0.000 1.038 146 V CB -0.501 31.441 31.823 0.198 0.000 0.651 146 V HN 0.323 nan 8.190 nan 0.000 0.450 147 L N -0.636 120.678 121.223 0.151 0.000 2.046 147 L HA -0.190 4.151 4.340 0.001 0.000 0.208 147 L C 2.763 179.796 176.870 0.273 0.000 1.077 147 L CA 1.716 56.687 54.840 0.218 0.000 0.747 147 L CB -0.683 41.318 42.059 -0.097 0.000 0.896 147 L HN 0.230 nan 8.230 nan 0.000 0.432 148 R N 0.040 120.615 120.500 0.126 0.000 2.120 148 R HA -0.141 4.200 4.340 0.001 0.000 0.234 148 R C 2.527 178.834 176.300 0.012 0.000 1.123 148 R CA 1.590 57.735 56.100 0.076 0.000 0.975 148 R CB -0.470 29.853 30.300 0.038 0.000 0.866 148 R HN 0.464 nan 8.270 nan 0.000 0.446 149 S N 0.072 115.760 115.700 -0.020 0.000 2.507 149 S HA -0.117 4.354 4.470 0.001 0.000 0.235 149 S C 1.029 175.380 174.600 -0.416 0.000 0.988 149 S CA 0.774 58.860 58.200 -0.190 0.000 0.944 149 S CB -0.089 62.990 63.200 -0.202 0.000 0.762 149 S HN 0.401 nan 8.310 nan 0.000 0.526 150 H N -0.097 118.970 119.070 -0.005 0.000 2.567 150 H HA 0.373 4.930 4.556 0.001 0.000 0.267 150 H C 1.437 176.608 175.328 -0.262 0.000 1.148 150 H CA 0.235 56.235 56.048 -0.080 0.000 1.031 150 H CB 0.543 30.293 29.762 -0.020 0.000 1.691 150 H HN 0.571 nan 8.280 nan 0.000 0.588 151 G N 0.861 109.570 108.800 -0.153 0.000 2.179 151 G HA2 -0.242 3.719 3.960 0.001 0.000 0.220 151 G HA3 -0.242 3.719 3.960 0.001 0.000 0.220 151 G C -0.207 174.532 174.900 -0.269 0.000 0.990 151 G CA -0.531 44.432 45.100 -0.229 0.000 0.646 151 G HN 0.134 nan 8.290 nan 0.000 0.517 152 F N 2.566 122.515 119.950 -0.001 0.000 2.427 152 F HA 0.501 5.029 4.527 0.001 0.000 0.352 152 F C 1.009 176.793 175.800 -0.027 0.000 1.100 152 F CA -0.641 57.345 58.000 -0.023 0.000 1.191 152 F CB 0.711 39.680 39.000 -0.053 0.000 1.128 152 F HN 0.344 nan 8.300 nan 0.000 0.533 153 N N 0.750 119.548 118.700 0.164 0.000 2.476 153 N HA 0.123 4.864 4.740 0.001 0.000 0.287 153 N C 0.279 175.839 175.510 0.083 0.000 1.262 153 N CA -0.453 52.650 53.050 0.089 0.000 0.980 153 N CB 0.265 38.784 38.487 0.052 0.000 1.163 153 N HN 0.388 nan 8.380 nan 0.000 0.592 154 D N -1.341 119.091 120.400 0.052 0.000 2.224 154 D HA -0.062 4.578 4.640 0.001 0.000 0.205 154 D C 1.716 178.063 176.300 0.079 0.000 0.965 154 D CA 0.807 54.838 54.000 0.052 0.000 0.852 154 D CB -0.055 40.764 40.800 0.032 0.000 0.947 154 D HN 0.516 nan 8.370 nan 0.000 0.494 155 R N 1.177 121.714 120.500 0.062 0.000 2.092 155 R HA -0.096 4.245 4.340 0.001 0.000 0.231 155 R C 1.141 177.520 176.300 0.133 0.000 1.119 155 R CA 1.422 57.572 56.100 0.084 0.000 0.970 155 R CB -0.497 29.825 30.300 0.037 0.000 0.864 155 R HN -0.001 nan 8.270 nan 0.000 0.440 156 D N 0.185 120.648 120.400 0.104 0.000 2.117 156 D HA -0.121 4.519 4.640 0.001 0.000 0.197 156 D C 1.949 178.224 176.300 -0.041 0.000 0.987 156 D CA 1.631 55.681 54.000 0.084 0.000 0.829 156 D CB -0.171 40.766 40.800 0.228 0.000 0.961 156 D HN 0.319 nan 8.370 nan 0.000 0.460 157 I N 0.236 120.774 120.570 -0.053 0.000 2.226 157 I HA -0.226 3.944 4.170 0.001 0.000 0.245 157 I C 2.533 178.631 176.117 -0.032 0.000 1.100 157 I CA 0.807 62.004 61.300 -0.171 0.000 1.374 157 I CB -0.270 37.641 38.000 -0.150 0.000 1.057 157 I HN 0.206 nan 8.210 nan 0.000 0.413 158 W N 2.805 124.056 121.300 -0.082 0.000 2.335 158 W HA -0.255 4.406 4.660 0.001 0.000 0.311 158 W C 1.929 178.418 176.519 -0.050 0.000 1.213 158 W CA 1.908 59.227 57.345 -0.044 0.000 1.274 158 W CB -0.273 29.168 29.460 -0.033 0.000 1.148 158 W HN 0.223 nan 8.180 nan 0.000 0.498 159 D N 0.567 121.005 120.400 0.064 0.000 2.117 159 D HA -0.179 4.461 4.640 0.001 0.000 0.197 159 D C 2.117 178.330 176.300 -0.145 0.000 0.987 159 D CA 1.848 55.815 54.000 -0.056 0.000 0.829 159 D CB -0.707 40.101 40.800 0.014 0.000 0.961 159 D HN 0.246 nan 8.370 nan 0.000 0.460 160 I N 0.997 121.468 120.570 -0.164 0.000 2.226 160 I HA -0.249 3.922 4.170 0.001 0.000 0.245 160 I C 2.423 178.481 176.117 -0.098 0.000 1.100 160 I CA 1.029 62.229 61.300 -0.166 0.000 1.374 160 I CB -0.182 37.643 38.000 -0.291 0.000 1.057 160 I HN -0.070 nan 8.210 nan 0.000 0.413 161 A N 0.622 123.373 122.820 -0.115 0.000 1.902 161 A HA -0.211 4.110 4.320 0.001 0.000 0.217 161 A C 2.137 179.579 177.584 -0.236 0.000 1.181 161 A CA 1.827 53.795 52.037 -0.116 0.000 0.623 161 A CB -0.700 18.205 19.000 -0.159 0.000 0.818 161 A HN 0.453 nan 8.150 nan 0.000 0.443 162 N N -0.118 118.355 118.700 -0.377 0.000 2.171 162 N HA -0.086 4.655 4.740 0.001 0.000 0.184 162 N C 1.777 177.194 175.510 -0.156 0.000 1.021 162 N CA 1.449 54.290 53.050 -0.348 0.000 0.854 162 N CB -0.131 38.070 38.487 -0.476 0.000 0.994 162 N HN 0.272 nan 8.380 nan 0.000 0.426 163 V N 1.450 121.297 119.914 -0.110 0.000 2.295 163 V HA -0.215 3.906 4.120 0.001 0.000 0.246 163 V C 2.312 178.504 176.094 0.163 0.000 1.049 163 V CA 1.736 64.054 62.300 0.029 0.000 1.024 163 V CB -0.930 30.905 31.823 0.020 0.000 0.648 163 V HN 0.331 nan 8.190 nan 0.000 0.447 164 T N 0.389 114.981 114.554 0.063 0.000 2.652 164 T HA -0.165 4.186 4.350 0.001 0.000 0.267 164 T C 1.910 176.647 174.700 0.062 0.000 1.039 164 T CA 1.760 63.900 62.100 0.067 0.000 1.153 164 T CB -0.807 68.064 68.868 0.005 0.000 0.863 164 T HN 0.630 nan 8.240 nan 0.000 0.428 165 G N 0.535 109.334 108.800 -0.001 0.000 2.440 165 G HA2 -0.208 3.753 3.960 0.001 0.000 0.218 165 G HA3 -0.208 3.753 3.960 0.001 0.000 0.218 165 G C 1.377 176.282 174.900 0.009 0.000 1.154 165 G CA 0.570 45.660 45.100 -0.018 0.000 0.767 165 G HN 0.451 nan 8.290 nan 0.000 0.552 166 F N 0.884 120.732 119.950 -0.171 0.000 2.126 166 F HA 0.006 4.534 4.527 0.001 0.000 0.299 166 F C 2.144 177.715 175.800 -0.382 0.000 1.096 166 F CA 1.155 58.974 58.000 -0.302 0.000 1.255 166 F CB -0.272 38.461 39.000 -0.445 0.000 0.997 166 F HN 0.126 nan 8.300 nan 0.000 0.479 167 F N 0.152 120.065 119.950 -0.063 0.000 2.407 167 F HA -0.065 4.463 4.527 0.001 0.000 0.299 167 F C 1.640 177.373 175.800 -0.112 0.000 1.097 167 F CA 0.415 58.327 58.000 -0.146 0.000 1.422 167 F CB -0.868 38.069 39.000 -0.104 0.000 1.067 167 F HN -0.137 nan 8.300 nan 0.000 0.539 171 N N 1.544 120.271 118.700 0.046 0.000 2.104 171 N HA -0.040 4.701 4.740 0.001 0.000 0.190 171 N C 2.094 177.635 175.510 0.052 0.000 1.024 171 N CA 1.379 54.485 53.050 0.093 0.000 0.853 171 N CB -0.115 38.431 38.487 0.098 0.000 1.008 171 N HN 0.411 nan 8.380 nan 0.000 0.424 172 R N 0.574 121.086 120.500 0.019 0.000 2.073 172 R HA -0.013 4.328 4.340 0.001 0.000 0.229 172 R C 2.274 178.576 176.300 0.002 0.000 1.120 172 R CA 0.758 56.865 56.100 0.012 0.000 0.967 172 R CB -0.319 29.983 30.300 0.002 0.000 0.862 172 R HN 0.076 nan 8.270 nan 0.000 0.436 173 V N 1.099 121.007 119.914 -0.011 0.000 2.295 173 V HA -0.240 3.880 4.120 0.001 0.000 0.246 173 V C 2.447 178.513 176.094 -0.047 0.000 1.049 173 V CA 2.023 64.305 62.300 -0.030 0.000 1.024 173 V CB -0.684 31.124 31.823 -0.025 0.000 0.648 173 V HN 0.395 nan 8.190 nan 0.000 0.447 174 A N -0.521 122.278 122.820 -0.036 0.000 1.877 174 A HA -0.195 4.125 4.320 0.001 0.000 0.216 174 A C 2.491 180.090 177.584 0.024 0.000 1.186 174 A CA 2.280 54.291 52.037 -0.043 0.000 0.620 174 A CB -0.713 18.279 19.000 -0.014 0.000 0.822 174 A HN 0.494 nan 8.150 nan 0.000 0.443 175 S N -0.308 115.425 115.700 0.054 0.000 2.383 175 S HA 0.037 4.507 4.470 0.001 0.000 0.227 175 S C 2.231 176.851 174.600 0.034 0.000 1.026 175 S CA 1.008 59.249 58.200 0.069 0.000 0.981 175 S CB -0.365 62.880 63.200 0.074 0.000 0.818 175 S HN 0.773 nan 8.310 nan 0.000 0.472 176 A N 1.256 124.082 122.820 0.011 0.000 2.015 176 A HA -0.060 4.261 4.320 0.001 0.000 0.219 176 A C 2.173 179.748 177.584 -0.015 0.000 1.163 176 A CA 1.771 53.806 52.037 -0.003 0.000 0.646 176 A CB -0.751 18.242 19.000 -0.011 0.000 0.806 176 A HN 0.591 nan 8.150 nan 0.000 0.448 177 T N -3.948 110.591 114.554 -0.026 0.000 3.069 177 T HA 0.543 4.894 4.350 0.001 0.000 0.252 177 T C 0.768 175.457 174.700 -0.019 0.000 1.053 177 T CA 0.990 63.064 62.100 -0.042 0.000 0.964 177 T CB -0.641 68.176 68.868 -0.084 0.000 1.005 177 T HN 1.824 nan 8.240 nan 0.000 0.532 182 N N 0.264 119.010 118.700 0.077 0.000 2.412 182 N HA 0.311 5.052 4.740 0.001 0.000 0.258 182 N C 1.546 177.028 175.510 -0.046 0.000 1.236 182 N CA 0.585 53.611 53.050 -0.040 0.000 0.882 182 N CB 0.556 38.879 38.487 -0.274 0.000 1.066 182 N HN 0.549 nan 8.380 nan 0.000 0.465 183 A N 2.444 125.280 122.820 0.027 0.000 2.024 183 A HA -0.198 4.122 4.320 0.001 0.000 0.220 183 A C 1.684 179.312 177.584 0.074 0.000 1.164 183 A CA 1.291 53.416 52.037 0.145 0.000 0.643 183 A CB -0.371 18.695 19.000 0.111 0.000 0.806 183 A HN 0.760 nan 8.150 nan 0.000 0.451 184 E N -1.193 118.944 120.200 -0.105 0.000 2.204 184 E HA -0.165 4.186 4.350 0.001 0.000 0.195 184 E C 1.471 177.977 176.600 -0.156 0.000 0.990 184 E CA 1.153 57.460 56.400 -0.156 0.000 0.821 184 E CB -0.398 29.148 29.700 -0.256 0.000 0.750 184 E HN 0.758 nan 8.360 nan 0.000 0.477 185 Y N 0.475 120.657 120.300 -0.196 0.000 2.207 185 Y HA -0.232 4.318 4.550 0.001 0.000 0.287 185 Y C 2.240 178.013 175.900 -0.211 0.000 1.156 185 Y CA 1.352 59.301 58.100 -0.251 0.000 1.182 185 Y CB -0.405 37.805 38.460 -0.417 0.000 0.979 185 Y HN 0.277 nan 8.280 nan 0.000 0.521 186 H N -1.895 117.225 119.070 0.084 0.000 2.353 186 H HA -0.062 4.495 4.556 0.001 0.000 0.300 186 H C 2.275 177.614 175.328 0.019 0.000 1.090 186 H CA 1.444 57.520 56.048 0.045 0.000 1.327 186 H CB -0.596 29.192 29.762 0.043 0.000 1.383 186 H HN 0.380 nan 8.280 nan 0.000 0.508 187 G N 0.220 109.081 108.800 0.100 0.000 3.042 187 G HA2 -0.006 3.955 3.960 0.001 0.000 0.212 187 G HA3 -0.006 3.955 3.960 0.001 0.000 0.212 187 G C 0.442 175.298 174.900 -0.072 0.000 1.166 187 G CA -0.277 44.834 45.100 0.020 0.000 0.767 187 G HN 0.304 nan 8.290 nan 0.000 0.546 188 Q N -0.423 119.300 119.800 -0.127 0.000 2.293 188 Q HA 0.377 4.718 4.340 0.001 0.000 0.251 188 Q C -0.269 175.585 176.000 -0.243 0.000 0.930 188 Q CA -0.722 54.826 55.803 -0.424 0.000 0.893 188 Q CB 0.630 29.027 28.738 -0.569 0.000 1.215 188 Q HN 0.279 nan 8.270 nan 0.000 0.425 189 F N -0.286 119.675 119.950 0.017 0.000 3.074 189 F HA -0.275 4.253 4.527 0.001 0.000 0.287 189 F C 0.245 176.054 175.800 0.016 0.000 0.932 189 F CA 0.433 58.442 58.000 0.015 0.000 0.995 189 F CB -1.306 37.703 39.000 0.014 0.000 0.966 189 F HN 0.451 nan 8.300 nan 0.000 0.721 190 R N 0.000 120.554 120.500 0.090 0.000 2.786 190 R HA 0.000 4.341 4.340 0.001 0.000 0.208 190 R CA 0.000 56.143 56.100 0.072 0.000 0.921 190 R CB 0.000 30.323 30.300 0.039 0.000 0.687 190 R HN 0.000 nan 8.270 nan 0.000 0.535