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_B 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 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.890 174.900 -0.016 0.000 0.946 0 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 3 K N 2.993 123.396 120.400 0.005 0.000 2.451 3 K HA 0.510 4.830 4.320 -0.000 0.000 0.280 3 K C -2.354 174.257 176.600 0.019 0.000 1.020 3 K CA -0.839 55.456 56.287 0.013 0.000 1.008 3 K CB -0.057 32.454 32.500 0.017 0.000 0.917 3 K HN 0.631 nan 8.250 nan 0.000 0.478 4 P HA 0.105 nan 4.420 nan 0.000 0.265 4 P C -0.340 176.985 177.300 0.043 0.000 1.193 4 P CA -0.097 63.026 63.100 0.037 0.000 0.765 4 P CB 0.406 32.144 31.700 0.062 0.000 0.823 5 K N 2.963 123.381 120.400 0.031 0.000 2.355 5 K HA 0.126 4.446 4.320 -0.000 0.000 0.270 5 K C 0.066 176.692 176.600 0.043 0.000 1.003 5 K CA 0.276 56.579 56.287 0.027 0.000 0.957 5 K CB 0.468 32.974 32.500 0.009 0.000 0.939 5 K HN 0.503 nan 8.250 nan 0.000 0.482 6 E N 2.930 123.154 120.200 0.039 0.000 2.256 6 E HA 0.216 4.566 4.350 -0.000 0.000 0.267 6 E C -1.752 174.864 176.600 0.027 0.000 0.892 6 E CA -1.843 54.585 56.400 0.048 0.000 0.775 6 E CB 1.758 31.494 29.700 0.060 0.000 1.207 6 E HN 0.322 nan 8.360 nan 0.000 0.420 7 P HA -0.060 nan 4.420 nan 0.000 0.231 7 P C 0.281 177.589 177.300 0.013 0.000 1.168 7 P CA 0.866 63.985 63.100 0.032 0.000 0.779 7 P CB 0.337 32.047 31.700 0.015 0.000 0.844 8 T N -4.915 109.629 114.554 -0.016 0.000 2.804 8 T HA 0.676 5.026 4.350 -0.000 0.000 0.290 8 T C 0.601 175.287 174.700 -0.024 0.000 1.099 8 T CA -0.284 61.798 62.100 -0.030 0.000 1.011 8 T CB 1.359 70.176 68.868 -0.084 0.000 1.291 8 T HN -0.138 nan 8.240 nan 0.000 0.523 9 A N 0.334 123.138 122.820 -0.026 0.000 2.278 9 A HA 0.494 4.814 4.320 -0.000 0.000 0.212 9 A C 0.669 178.224 177.584 -0.048 0.000 1.213 9 A CA -0.276 51.745 52.037 -0.026 0.000 0.840 9 A CB -0.836 18.155 19.000 -0.015 0.000 0.866 9 A HN 0.693 nan 8.150 nan 0.000 0.489 10 L N 0.009 121.188 121.223 -0.075 0.000 2.357 10 L HA 0.286 4.626 4.340 -0.000 0.000 0.273 10 L C -0.266 176.540 176.870 -0.107 0.000 1.080 10 L CA -0.806 53.973 54.840 -0.103 0.000 0.803 10 L CB 1.207 43.177 42.059 -0.148 0.000 1.174 10 L HN 0.131 nan 8.230 nan 0.000 0.443 11 D N 4.002 124.338 120.400 -0.107 0.000 2.468 11 D HA 0.253 4.892 4.640 -0.000 0.000 0.218 11 D C -0.546 175.664 176.300 -0.150 0.000 1.155 11 D CA 0.109 54.050 54.000 -0.099 0.000 0.924 11 D CB 0.240 40.997 40.800 -0.071 0.000 1.029 11 D HN 0.323 nan 8.370 nan 0.000 0.515 12 L N 5.542 126.659 121.223 -0.176 0.000 2.594 12 L HA 0.297 4.637 4.340 -0.000 0.000 0.245 12 L C -1.694 175.099 176.870 -0.128 0.000 1.460 12 L CA -1.408 53.259 54.840 -0.288 0.000 0.865 12 L CB 1.082 42.858 42.059 -0.472 0.000 1.131 12 L HN 0.290 nan 8.230 nan 0.000 0.506 16 D N 0.413 120.842 120.400 0.049 0.000 2.421 16 D HA -0.077 4.563 4.640 -0.000 0.000 0.195 16 D C -0.658 175.665 176.300 0.038 0.000 1.022 16 D CA 2.308 56.336 54.000 0.047 0.000 0.871 16 D CB -2.192 38.630 40.800 0.037 0.000 1.026 16 D HN 0.764 nan 8.370 nan 0.000 0.462 17 P HA 0.335 nan 4.420 nan 0.000 0.267 17 P C -0.399 176.908 177.300 0.012 0.000 1.328 17 P CA -0.137 62.974 63.100 0.019 0.000 0.990 17 P CB 0.047 31.756 31.700 0.014 0.000 1.168 18 L N 5.783 127.011 121.223 0.009 0.000 2.452 18 L HA 0.213 4.552 4.340 -0.000 0.000 0.267 18 L C -1.593 175.256 176.870 -0.035 0.000 1.188 18 L CA -1.908 52.920 54.840 -0.020 0.000 0.821 18 L CB -0.355 41.676 42.059 -0.046 0.000 1.102 18 L HN 0.165 nan 8.230 nan 0.000 0.470 19 P HA -0.019 nan 4.420 nan 0.000 0.266 19 P C -0.076 177.187 177.300 -0.063 0.000 1.195 19 P CA -0.138 62.929 63.100 -0.056 0.000 0.768 19 P CB 0.455 32.112 31.700 -0.071 0.000 0.838 20 D N 2.349 122.726 120.400 -0.040 0.000 2.133 20 D HA -0.192 4.447 4.640 -0.000 0.000 0.195 20 D C 1.324 177.602 176.300 -0.035 0.000 0.997 20 D CA 1.658 55.641 54.000 -0.028 0.000 0.840 20 D CB -0.089 40.702 40.800 -0.015 0.000 0.947 20 D HN 0.541 nan 8.370 nan 0.000 0.452 21 E N 0.107 120.278 120.200 -0.047 0.000 2.152 21 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 21 E C 2.026 178.584 176.600 -0.070 0.000 0.983 21 E CA 0.882 57.258 56.400 -0.039 0.000 0.818 21 E CB -0.752 28.922 29.700 -0.043 0.000 0.758 21 E HN 0.160 nan 8.360 nan 0.000 0.467 22 T N 0.530 114.987 114.554 -0.161 0.000 2.851 22 T HA -0.140 4.210 4.350 -0.000 0.000 0.262 22 T C 1.788 176.250 174.700 -0.398 0.000 1.043 22 T CA 1.149 63.039 62.100 -0.351 0.000 1.140 22 T CB -0.217 68.384 68.868 -0.445 0.000 0.872 22 T HN 0.068 nan 8.240 nan 0.000 0.446 23 Q N 1.620 121.300 119.800 -0.201 0.000 2.096 23 Q HA -0.145 4.194 4.340 -0.000 0.000 0.208 23 Q C 2.183 178.210 176.000 0.044 0.000 0.993 23 Q CA 1.844 57.616 55.803 -0.051 0.000 0.862 23 Q CB -0.192 28.541 28.738 -0.009 0.000 0.915 23 Q HN 0.395 nan 8.270 nan 0.000 0.416 24 K N -1.410 119.011 120.400 0.035 0.000 2.025 24 K HA -0.191 4.128 4.320 -0.000 0.000 0.207 24 K C 2.126 178.807 176.600 0.136 0.000 1.049 24 K CA 1.332 57.664 56.287 0.075 0.000 0.933 24 K CB -0.395 32.140 32.500 0.059 0.000 0.714 24 K HN 0.285 nan 8.250 nan 0.000 0.438 25 Y N 0.497 120.811 120.300 0.023 0.000 2.114 25 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 25 Y C 1.916 177.987 175.900 0.285 0.000 1.165 25 Y CA 1.771 59.937 58.100 0.110 0.000 1.148 25 Y CB -0.262 38.242 38.460 0.072 0.000 0.972 25 Y HN 0.033 nan 8.280 nan 0.000 0.504 26 F N 0.650 120.695 119.950 0.157 0.000 2.171 26 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 26 F C 2.364 178.165 175.800 0.001 0.000 1.090 26 F CA 1.436 59.479 58.000 0.071 0.000 1.293 26 F CB -1.063 37.996 39.000 0.099 0.000 1.013 26 F HN 0.219 nan 8.300 nan 0.000 0.486 27 E N 0.039 120.360 120.200 0.203 0.000 2.077 27 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 27 E C 2.490 179.109 176.600 0.033 0.000 0.989 27 E CA 1.058 57.514 56.400 0.094 0.000 0.800 27 E CB -0.352 29.392 29.700 0.075 0.000 0.746 27 E HN 0.350 nan 8.360 nan 0.000 0.452 28 I N 0.718 121.292 120.570 0.008 0.000 2.179 28 I HA -0.332 3.837 4.170 -0.000 0.000 0.242 28 I C 2.362 178.426 176.117 -0.088 0.000 1.088 28 I CA 0.844 62.111 61.300 -0.054 0.000 1.357 28 I CB -0.055 37.888 38.000 -0.094 0.000 1.051 28 I HN 0.258 nan 8.210 nan 0.000 0.409 29 C N 0.088 119.314 119.300 -0.123 0.000 2.393 29 C HA -0.237 4.223 4.460 -0.000 0.000 0.276 29 C C 2.759 177.708 174.990 -0.068 0.000 1.215 29 C CA 1.365 60.314 59.018 -0.116 0.000 1.743 29 C CB -1.138 26.535 27.740 -0.112 0.000 2.044 29 C HN 0.561 nan 8.230 nan 0.000 0.464 30 Q N 1.118 120.889 119.800 -0.048 0.000 2.152 30 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 30 Q C 1.842 177.823 176.000 -0.033 0.000 0.985 30 Q CA 1.915 57.691 55.803 -0.044 0.000 0.863 30 Q CB -0.403 28.323 28.738 -0.021 0.000 0.904 30 Q HN 0.694 nan 8.270 nan 0.000 0.422 31 E N -0.876 119.309 120.200 -0.025 0.000 2.112 31 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 31 E C 1.789 178.379 176.600 -0.016 0.000 0.979 31 E CA 0.769 57.159 56.400 -0.017 0.000 0.814 31 E CB 0.135 29.829 29.700 -0.010 0.000 0.762 31 E HN 0.216 nan 8.360 nan 0.000 0.460 32 K N -0.049 120.337 120.400 -0.022 0.000 2.211 32 K HA 0.114 4.434 4.320 -0.000 0.000 0.201 32 K C 1.751 178.352 176.600 0.001 0.000 1.052 32 K CA 0.400 56.680 56.287 -0.011 0.000 0.973 32 K CB 0.434 32.922 32.500 -0.020 0.000 0.766 32 K HN 0.023 nan 8.250 nan 0.000 0.466 33 L N -0.614 120.602 121.223 -0.012 0.000 2.556 33 L HA 0.268 4.608 4.340 -0.000 0.000 0.226 33 L C 0.808 177.662 176.870 -0.025 0.000 1.089 33 L CA 0.003 54.842 54.840 -0.003 0.000 0.864 33 L CB 0.071 42.121 42.059 -0.015 0.000 1.067 33 L HN 0.306 nan 8.230 nan 0.000 0.477 37 P HA 0.147 nan 4.420 nan 0.000 0.264 37 P C 0.702 178.041 177.300 0.065 0.000 1.183 37 P CA 0.250 63.383 63.100 0.056 0.000 0.763 37 P CB 0.587 32.378 31.700 0.151 0.000 0.807 38 N N 1.825 120.637 118.700 0.186 0.000 2.289 38 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 38 N C 1.688 177.234 175.510 0.059 0.000 1.016 38 N CA 0.622 53.756 53.050 0.140 0.000 0.872 38 N CB -0.639 38.001 38.487 0.254 0.000 0.973 38 N HN 0.185 nan 8.380 nan 0.000 0.433 39 V N 1.068 121.016 119.914 0.056 0.000 2.407 39 V HA -0.160 3.959 4.120 -0.000 0.000 0.248 39 V C 1.976 178.074 176.094 0.007 0.000 1.055 39 V CA 1.252 63.475 62.300 -0.127 0.000 1.049 39 V CB -0.228 31.501 31.823 -0.157 0.000 0.662 39 V HN 0.230 nan 8.190 nan 0.000 0.455 40 L N -0.500 120.769 121.223 0.076 0.000 2.056 40 L HA -0.175 4.164 4.340 -0.000 0.000 0.207 40 L C 2.641 179.673 176.870 0.270 0.000 1.078 40 L CA 1.971 56.925 54.840 0.189 0.000 0.749 40 L CB -0.711 41.482 42.059 0.224 0.000 0.901 40 L HN 0.261 nan 8.230 nan 0.000 0.433 41 K N 0.288 120.762 120.400 0.124 0.000 2.147 41 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 41 K C 2.208 178.913 176.600 0.175 0.000 1.049 41 K CA 1.242 57.645 56.287 0.193 0.000 0.936 41 K CB -0.224 32.312 32.500 0.060 0.000 0.722 41 K HN 0.292 nan 8.250 nan 0.000 0.446 42 A N 0.274 123.142 122.820 0.080 0.000 1.969 42 A HA -0.124 4.195 4.320 -0.000 0.000 0.218 42 A C 1.610 179.225 177.584 0.051 0.000 1.169 42 A CA 1.104 53.137 52.037 -0.006 0.000 0.635 42 A CB -0.452 18.439 19.000 -0.183 0.000 0.810 42 A HN 0.276 nan 8.150 nan 0.000 0.445 43 Y N -0.685 119.643 120.300 0.048 0.000 2.490 43 Y HA 0.228 4.778 4.550 -0.000 0.000 0.285 43 Y C 2.543 178.388 175.900 -0.092 0.000 1.117 43 Y CA 0.346 58.440 58.100 -0.010 0.000 1.262 43 Y CB -0.091 38.280 38.460 -0.148 0.000 1.043 43 Y HN 0.301 nan 8.280 nan 0.000 0.553 44 A N 0.316 123.258 122.820 0.203 0.000 2.248 44 A HA -0.146 4.174 4.320 -0.000 0.000 0.210 44 A C 1.728 179.339 177.584 0.046 0.000 1.174 44 A CA 0.881 52.984 52.037 0.109 0.000 0.750 44 A CB -1.621 17.553 19.000 0.289 0.000 0.780 44 A HN 0.641 nan 8.150 nan 0.000 0.478 45 F N -0.790 119.180 119.950 0.034 0.000 2.451 45 F HA 0.123 4.650 4.527 -0.000 0.000 0.299 45 F C 0.402 176.205 175.800 0.004 0.000 1.101 45 F CA 0.491 58.495 58.000 0.008 0.000 1.436 45 F CB -0.213 38.779 39.000 -0.013 0.000 1.074 45 F HN 0.221 nan 8.300 nan 0.000 0.553 46 N N 0.762 118.991 118.700 -0.784 0.000 2.533 46 N HA 0.080 4.820 4.740 -0.000 0.000 0.289 46 N C 0.433 175.737 175.510 -0.343 0.000 1.103 46 N CA -0.154 52.543 53.050 -0.588 0.000 0.877 46 N CB 2.032 39.965 38.487 -0.924 0.000 1.419 46 N HN 0.043 nan 8.380 nan 0.000 0.517 47 V N 3.795 123.586 119.914 -0.204 0.000 2.594 47 V HA -0.155 3.965 4.120 -0.000 0.000 0.253 47 V C 2.152 178.165 176.094 -0.135 0.000 1.069 47 V CA 3.099 65.303 62.300 -0.161 0.000 1.082 47 V CB -0.443 31.300 31.823 -0.132 0.000 0.680 47 V HN 0.767 nan 8.190 nan 0.000 0.469 48 E N 0.011 120.138 120.200 -0.122 0.000 2.152 48 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 48 E C 2.076 178.638 176.600 -0.064 0.000 0.983 48 E CA 1.438 57.789 56.400 -0.082 0.000 0.818 48 E CB -0.495 29.168 29.700 -0.061 0.000 0.758 48 E HN 0.795 nan 8.360 nan 0.000 0.467 49 K N -0.631 119.717 120.400 -0.086 0.000 2.062 49 K HA 0.056 4.375 4.320 -0.000 0.000 0.205 49 K C 2.269 178.882 176.600 0.022 0.000 1.051 49 K CA 1.064 57.351 56.287 -0.000 0.000 0.941 49 K CB -0.171 32.323 32.500 -0.009 0.000 0.719 49 K HN 0.291 nan 8.250 nan 0.000 0.440 50 L N 2.169 123.374 121.223 -0.031 0.000 2.017 50 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 50 L C 1.533 178.363 176.870 -0.066 0.000 1.073 50 L CA 1.788 56.611 54.840 -0.028 0.000 0.745 50 L CB -0.634 41.389 42.059 -0.060 0.000 0.894 50 L HN 0.092 nan 8.230 nan 0.000 0.432 51 N N 0.282 118.923 118.700 -0.099 0.000 2.104 51 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 51 N C 1.811 177.284 175.510 -0.061 0.000 1.024 51 N CA 1.751 54.739 53.050 -0.104 0.000 0.853 51 N CB -0.556 37.877 38.487 -0.090 0.000 1.008 51 N HN 0.562 nan 8.380 nan 0.000 0.424 52 A N -0.182 122.621 122.820 -0.029 0.000 1.929 52 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 52 A C 2.111 179.691 177.584 -0.007 0.000 1.176 52 A CA 0.697 52.728 52.037 -0.010 0.000 0.628 52 A CB -0.780 18.229 19.000 0.016 0.000 0.816 52 A HN 0.303 nan 8.150 nan 0.000 0.444 53 F N 1.988 121.832 119.950 -0.176 0.000 2.084 53 F HA -0.184 4.342 4.527 -0.001 0.000 0.296 53 F C 2.749 178.505 175.800 -0.075 0.000 1.111 53 F CA 2.544 60.409 58.000 -0.225 0.000 1.224 53 F CB -0.675 37.911 39.000 -0.690 0.000 0.991 53 F HN 0.319 nan 8.300 nan 0.000 0.471 54 T N -0.288 114.246 114.554 -0.033 0.000 2.788 54 T HA 0.059 4.408 4.350 -0.000 0.000 0.268 54 T C 1.431 176.087 174.700 -0.072 0.000 1.044 54 T CA 0.487 62.556 62.100 -0.052 0.000 1.139 54 T CB -1.298 67.545 68.868 -0.041 0.000 0.867 54 T HN 0.403 nan 8.240 nan 0.000 0.454 58 N N 1.545 120.212 118.700 -0.054 0.000 2.120 58 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 58 N C 1.167 176.597 175.510 -0.132 0.000 1.024 58 N CA 1.964 55.010 53.050 -0.007 0.000 0.852 58 N CB -0.458 38.088 38.487 0.098 0.000 1.003 58 N HN 0.624 nan 8.380 nan 0.000 0.424 59 D N 0.358 120.659 120.400 -0.165 0.000 2.097 59 D HA -0.036 4.604 4.640 -0.000 0.000 0.195 59 D C 0.776 176.953 176.300 -0.204 0.000 0.989 59 D CA 0.641 54.551 54.000 -0.149 0.000 0.827 59 D CB 0.122 40.845 40.800 -0.128 0.000 0.966 59 D HN 0.090 nan 8.370 nan 0.000 0.456 63 G N 0.569 109.329 108.800 -0.066 0.000 2.651 63 G HA2 0.150 4.109 3.960 -0.000 0.000 0.260 63 G HA3 0.150 4.109 3.960 -0.000 0.000 0.260 63 G C -0.099 174.782 174.900 -0.031 0.000 1.216 63 G CA -0.059 45.015 45.100 -0.043 0.000 0.913 63 G HN 0.051 nan 8.290 nan 0.000 0.535 64 E N -0.566 119.623 120.200 -0.017 0.000 2.502 64 E HA 0.185 4.535 4.350 -0.000 0.000 0.261 64 E C -0.354 176.244 176.600 -0.003 0.000 0.974 64 E CA 0.609 57.004 56.400 -0.007 0.000 0.936 64 E CB 0.605 30.303 29.700 -0.003 0.000 0.926 64 E HN 0.297 nan 8.360 nan 0.000 0.459 65 S N 2.596 118.298 115.700 0.004 0.000 2.565 65 S HA 0.129 4.599 4.470 -0.000 0.000 0.274 65 S C 0.060 174.677 174.600 0.027 0.000 1.144 65 S CA -0.530 57.680 58.200 0.017 0.000 0.849 65 S CB 1.281 64.484 63.200 0.005 0.000 1.103 65 S HN 0.577 nan 8.310 nan 0.000 0.455 66 Q N 1.149 120.977 119.800 0.047 0.000 2.432 66 Q HA 0.234 4.573 4.340 -0.000 0.000 0.205 66 Q C -0.086 175.961 176.000 0.078 0.000 0.945 66 Q CA 0.511 56.348 55.803 0.057 0.000 0.924 66 Q CB -0.120 28.660 28.738 0.070 0.000 1.016 66 Q HN 0.564 nan 8.270 nan 0.000 0.503 67 L N 2.152 123.427 121.223 0.086 0.000 2.455 67 L HA 0.053 4.393 4.340 -0.000 0.000 0.272 67 L C 0.751 177.643 176.870 0.036 0.000 1.174 67 L CA -0.538 54.350 54.840 0.079 0.000 0.869 67 L CB 0.244 42.328 42.059 0.040 0.000 1.130 67 L HN 0.092 nan 8.230 nan 0.000 0.474 68 S N 2.543 118.263 115.700 0.033 0.000 2.589 68 S HA 0.104 4.574 4.470 -0.000 0.000 0.265 68 S C 0.952 175.549 174.600 -0.004 0.000 1.342 68 S CA -0.581 57.625 58.200 0.011 0.000 1.005 68 S CB 1.028 64.233 63.200 0.009 0.000 0.909 68 S HN 0.631 nan 8.310 nan 0.000 0.555 69 K N -0.167 120.226 120.400 -0.011 0.000 2.044 69 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 69 K C 1.972 178.559 176.600 -0.022 0.000 1.049 69 K CA 1.384 57.660 56.287 -0.019 0.000 0.927 69 K CB -0.608 31.885 32.500 -0.013 0.000 0.713 69 K HN 0.524 nan 8.250 nan 0.000 0.443 70 L N 2.056 123.267 121.223 -0.021 0.000 2.042 70 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 70 L C 1.850 178.703 176.870 -0.028 0.000 1.076 70 L CA 1.830 56.653 54.840 -0.027 0.000 0.749 70 L CB -0.409 41.635 42.059 -0.025 0.000 0.893 70 L HN 0.144 nan 8.230 nan 0.000 0.432 71 E N -0.737 119.455 120.200 -0.013 0.000 2.085 71 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 71 E C 2.284 178.859 176.600 -0.041 0.000 0.994 71 E CA 1.401 57.796 56.400 -0.009 0.000 0.801 71 E CB -0.098 29.621 29.700 0.031 0.000 0.743 71 E HN 0.488 nan 8.360 nan 0.000 0.453 72 R N 0.703 121.176 120.500 -0.046 0.000 2.092 72 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 72 R C 1.061 177.294 176.300 -0.111 0.000 1.119 72 R CA 0.590 56.650 56.100 -0.068 0.000 0.970 72 R CB -0.012 30.251 30.300 -0.061 0.000 0.864 72 R HN 0.126 nan 8.270 nan 0.000 0.440 76 A N 1.138 123.672 122.820 -0.475 0.000 1.883 76 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 76 A C 2.149 179.381 177.584 -0.586 0.000 1.186 76 A CA 2.487 53.912 52.037 -1.019 0.000 0.624 76 A CB -0.748 17.209 19.000 -1.738 0.000 0.822 76 A HN 0.227 nan 8.150 nan 0.000 0.444 77 V N -0.549 119.158 119.914 -0.345 0.000 2.427 77 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 77 V C 2.537 178.552 176.094 -0.130 0.000 1.051 77 V CA 1.803 63.997 62.300 -0.178 0.000 1.048 77 V CB -0.625 31.138 31.823 -0.100 0.000 0.666 77 V HN 0.373 nan 8.190 nan 0.000 0.456 78 V N -0.327 119.489 119.914 -0.163 0.000 2.358 78 V HA -0.195 3.924 4.120 -0.000 0.000 0.246 78 V C 2.430 178.453 176.094 -0.118 0.000 1.047 78 V CA 1.734 63.937 62.300 -0.161 0.000 1.035 78 V CB -0.297 31.321 31.823 -0.341 0.000 0.658 78 V HN 0.400 nan 8.190 nan 0.000 0.452 79 V N 0.232 120.071 119.914 -0.126 0.000 2.287 79 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 79 V C 2.550 178.637 176.094 -0.011 0.000 1.053 79 V CA 2.497 64.766 62.300 -0.053 0.000 1.027 79 V CB -0.847 30.975 31.823 -0.002 0.000 0.646 79 V HN 0.594 nan 8.190 nan 0.000 0.447 80 S N -0.363 115.323 115.700 -0.023 0.000 2.399 80 S HA -0.220 4.250 4.470 -0.000 0.000 0.231 80 S C 2.187 176.812 174.600 0.041 0.000 1.022 80 S CA 1.643 59.861 58.200 0.029 0.000 0.983 80 S CB -0.413 62.798 63.200 0.019 0.000 0.803 80 S HN 0.616 nan 8.310 nan 0.000 0.480 81 S N 1.412 117.126 115.700 0.023 0.000 2.368 81 S HA -0.013 4.457 4.470 -0.000 0.000 0.225 81 S C 1.772 176.404 174.600 0.053 0.000 1.030 81 S CA 0.912 59.140 58.200 0.048 0.000 0.999 81 S CB -0.421 62.811 63.200 0.054 0.000 0.844 81 S HN 0.492 nan 8.310 nan 0.000 0.459 82 I N 1.790 122.385 120.570 0.042 0.000 2.315 82 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 82 I C 1.648 177.789 176.117 0.040 0.000 1.117 82 I CA 0.910 62.236 61.300 0.042 0.000 1.404 82 I CB -0.328 37.689 38.000 0.029 0.000 1.071 82 I HN 0.287 nan 8.210 nan 0.000 0.419 83 N N 1.298 120.023 118.700 0.043 0.000 2.398 83 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 83 N C -0.093 175.455 175.510 0.063 0.000 1.122 83 N CA 0.278 53.357 53.050 0.048 0.000 0.866 83 N CB 0.102 38.620 38.487 0.052 0.000 0.970 83 N HN 0.245 nan 8.380 nan 0.000 0.462 84 K N -0.211 120.232 120.400 0.071 0.000 3.150 84 K HA -0.184 4.135 4.320 -0.000 0.000 0.267 84 K C -0.534 176.140 176.600 0.122 0.000 1.028 84 K CA 0.226 56.566 56.287 0.089 0.000 0.753 84 K CB -2.280 30.263 32.500 0.070 0.000 1.288 84 K HN 0.227 nan 8.250 nan 0.000 0.473 85 C N 1.558 120.939 119.300 0.134 0.000 2.256 85 C HA 0.250 4.709 4.460 -0.000 0.000 0.333 85 C C 1.816 176.943 174.990 0.229 0.000 1.183 85 C CA -0.893 58.231 59.018 0.177 0.000 1.692 85 C CB -1.158 26.681 27.740 0.167 0.000 2.274 85 C HN 0.521 nan 8.230 nan 0.000 0.509 86 F N 5.074 125.092 119.950 0.113 0.000 2.095 86 F HA -0.108 4.418 4.527 -0.000 0.000 0.298 86 F C 1.708 177.580 175.800 0.120 0.000 1.104 86 F CA 2.307 60.372 58.000 0.109 0.000 1.232 86 F CB -0.913 38.153 39.000 0.110 0.000 0.987 86 F HN 0.791 nan 8.300 nan 0.000 0.475 87 Y N 0.360 120.623 120.300 -0.062 0.000 2.081 87 Y HA -0.344 4.206 4.550 -0.000 0.000 0.280 87 Y C 2.612 178.420 175.900 -0.152 0.000 1.163 87 Y CA 2.301 60.295 58.100 -0.176 0.000 1.135 87 Y CB -1.004 37.460 38.460 0.006 0.000 0.970 87 Y HN 0.191 nan 8.280 nan 0.000 0.498 88 C N -0.164 119.257 119.300 0.200 0.000 2.450 88 C HA -0.079 4.381 4.460 -0.000 0.000 0.279 88 C C 2.760 177.778 174.990 0.046 0.000 1.335 88 C CA 0.730 59.910 59.018 0.272 0.000 1.749 88 C CB -1.404 26.565 27.740 0.382 0.000 1.963 88 C HN 0.589 nan 8.230 nan 0.000 0.501 89 L N 0.333 121.542 121.223 -0.023 0.000 2.141 89 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 89 L C 2.539 179.300 176.870 -0.182 0.000 1.094 89 L CA 1.105 55.912 54.840 -0.055 0.000 0.763 89 L CB -0.504 41.570 42.059 0.024 0.000 0.908 89 L HN 0.213 nan 8.230 nan 0.000 0.437 90 V N -0.331 119.355 119.914 -0.379 0.000 2.283 90 V HA -0.196 3.924 4.120 -0.000 0.000 0.243 90 V C 2.648 178.301 176.094 -0.736 0.000 1.039 90 V CA 1.748 63.731 62.300 -0.529 0.000 1.016 90 V CB -0.678 30.673 31.823 -0.786 0.000 0.650 90 V HN 0.444 nan 8.190 nan 0.000 0.449 91 A N -1.120 121.090 122.820 -1.016 0.000 1.897 91 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 91 A C 2.101 179.131 177.584 -0.922 0.000 1.181 91 A CA 1.551 52.698 52.037 -1.483 0.000 0.620 91 A CB -0.652 17.523 19.000 -1.374 0.000 0.821 91 A HN 0.663 nan 8.150 nan 0.000 0.443 92 H N -0.923 117.938 119.070 -0.348 0.000 2.482 92 H HA 0.015 4.571 4.556 -0.001 0.000 0.286 92 H C 2.423 177.638 175.328 -0.188 0.000 1.017 92 H CA 0.854 56.774 56.048 -0.214 0.000 1.322 92 H CB -0.433 29.194 29.762 -0.225 0.000 1.426 92 H HN 0.510 nan 8.280 nan 0.000 0.546 93 G N 1.036 109.769 108.800 -0.112 0.000 2.446 93 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 93 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 93 G C 1.981 176.839 174.900 -0.069 0.000 1.168 93 G CA 1.240 46.293 45.100 -0.078 0.000 0.771 93 G HN 0.463 nan 8.290 nan 0.000 0.551 94 A N 1.180 123.929 122.820 -0.117 0.000 1.908 94 A HA 0.220 4.540 4.320 -0.000 0.000 0.218 94 A C 2.844 180.401 177.584 -0.044 0.000 1.181 94 A CA 2.393 54.444 52.037 0.023 0.000 0.627 94 A CB -0.856 18.201 19.000 0.095 0.000 0.818 94 A HN 0.856 nan 8.150 nan 0.000 0.445 95 A N -0.560 122.193 122.820 -0.112 0.000 1.883 95 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 95 A C 2.245 179.749 177.584 -0.134 0.000 1.186 95 A CA 1.906 53.872 52.037 -0.119 0.000 0.624 95 A CB -1.034 17.948 19.000 -0.030 0.000 0.822 95 A HN 0.422 nan 8.150 nan 0.000 0.444 96 V N 0.172 120.036 119.914 -0.084 0.000 2.343 96 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 96 V C 2.649 178.690 176.094 -0.089 0.000 1.051 96 V CA 2.277 64.533 62.300 -0.073 0.000 1.036 96 V CB -0.861 30.934 31.823 -0.045 0.000 0.654 96 V HN 0.533 nan 8.190 nan 0.000 0.451 97 R N -0.388 120.068 120.500 -0.073 0.000 2.091 97 R HA -0.237 4.102 4.340 -0.000 0.000 0.238 97 R C 2.413 178.604 176.300 -0.181 0.000 1.136 97 R CA 1.904 57.980 56.100 -0.040 0.000 0.959 97 R CB -0.394 29.959 30.300 0.089 0.000 0.856 97 R HN 0.615 nan 8.270 nan 0.000 0.437 98 Q N 1.002 120.498 119.800 -0.506 0.000 2.016 98 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 98 Q C 2.144 177.903 176.000 -0.403 0.000 0.978 98 Q CA 1.311 56.566 55.803 -0.915 0.000 0.833 98 Q CB 0.026 27.968 28.738 -1.326 0.000 0.895 98 Q HN 0.342 nan 8.270 nan 0.000 0.427 99 L N 0.621 121.683 121.223 -0.267 0.000 2.217 99 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 99 L C 2.495 179.309 176.870 -0.094 0.000 1.107 99 L CA 1.218 55.971 54.840 -0.145 0.000 0.783 99 L CB -0.274 41.725 42.059 -0.099 0.000 0.919 99 L HN 0.300 nan 8.230 nan 0.000 0.442 100 S N -1.051 114.598 115.700 -0.086 0.000 2.524 100 S HA 0.129 4.599 4.470 -0.000 0.000 0.216 100 S C 1.600 176.182 174.600 -0.030 0.000 0.987 100 S CA 0.338 58.511 58.200 -0.045 0.000 0.909 100 S CB 0.350 63.532 63.200 -0.031 0.000 0.781 100 S HN 0.452 nan 8.310 nan 0.000 0.521 101 G N 1.473 110.250 108.800 -0.038 0.000 2.225 101 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.267 101 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.267 101 G C -0.292 174.620 174.900 0.019 0.000 1.024 101 G CA 0.457 45.557 45.100 0.000 0.000 0.784 101 G HN 0.685 nan 8.290 nan 0.000 0.507 102 D N -0.966 119.443 120.400 0.015 0.000 2.346 102 D HA 0.471 5.110 4.640 -0.000 0.000 0.255 102 D C -0.953 175.364 176.300 0.030 0.000 1.276 102 D CA -2.000 52.013 54.000 0.021 0.000 0.941 102 D CB 1.249 42.057 40.800 0.012 0.000 1.199 102 D HN 0.050 nan 8.370 nan 0.000 0.537 103 P HA -0.165 nan 4.420 nan 0.000 0.216 103 P C 1.313 178.638 177.300 0.043 0.000 1.153 103 P CA 1.092 64.227 63.100 0.057 0.000 0.858 103 P CB 0.378 32.116 31.700 0.064 0.000 0.789 104 Q N -0.935 118.885 119.800 0.034 0.000 2.167 104 Q HA -0.162 4.177 4.340 -0.000 0.000 0.202 104 Q C 1.957 177.973 176.000 0.027 0.000 0.970 104 Q CA 0.854 56.675 55.803 0.030 0.000 0.855 104 Q CB -0.637 28.116 28.738 0.025 0.000 0.911 104 Q HN 0.083 nan 8.270 nan 0.000 0.438 105 L N -0.066 121.171 121.223 0.024 0.000 2.046 105 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 105 L C 2.032 178.915 176.870 0.022 0.000 1.077 105 L CA 2.433 57.286 54.840 0.021 0.000 0.747 105 L CB -1.076 40.991 42.059 0.013 0.000 0.896 105 L HN 0.240 nan 8.230 nan 0.000 0.432 106 G N -0.742 108.069 108.800 0.019 0.000 2.440 106 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 106 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 106 G C 0.908 175.823 174.900 0.026 0.000 1.154 106 G CA 0.380 45.489 45.100 0.016 0.000 0.767 106 G HN 0.422 nan 8.290 nan 0.000 0.552 113 Y N 2.326 122.626 120.300 0.001 0.000 2.384 113 Y HA 0.029 4.579 4.550 -0.000 0.000 0.289 113 Y C 1.511 177.411 175.900 -0.000 0.000 1.152 113 Y CA 1.131 59.230 58.100 -0.002 0.000 1.258 113 Y CB -0.146 38.310 38.460 -0.005 0.000 0.979 113 Y HN 0.381 nan 8.280 nan 0.000 0.549 114 R N 0.803 120.902 120.500 -0.670 0.000 2.193 114 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 114 R C 2.172 178.344 176.300 -0.214 0.000 1.110 114 R CA 1.423 57.191 56.100 -0.555 0.000 0.988 114 R CB -0.420 29.578 30.300 -0.504 0.000 0.871 114 R HN 0.561 nan 8.270 nan 0.000 0.458 115 V N -2.095 117.742 119.914 -0.129 0.000 3.306 115 V HA 0.232 4.351 4.120 -0.000 0.000 0.264 115 V C 0.935 177.012 176.094 -0.028 0.000 1.149 115 V CA 0.293 62.555 62.300 -0.063 0.000 1.143 115 V CB -0.525 31.276 31.823 -0.037 0.000 0.767 115 V HN 0.110 nan 8.190 nan 0.000 0.476 116 A N 2.881 125.696 122.820 -0.009 0.000 2.450 116 A HA 0.556 4.876 4.320 -0.000 0.000 0.255 116 A C -1.586 176.006 177.584 0.014 0.000 1.096 116 A CA -1.066 50.983 52.037 0.019 0.000 0.778 116 A CB -0.300 18.733 19.000 0.055 0.000 1.031 116 A HN 0.478 nan 8.150 nan 0.000 0.494 117 P HA 0.259 nan 4.420 nan 0.000 0.231 117 P C -0.725 176.583 177.300 0.013 0.000 1.811 117 P CA 0.185 63.289 63.100 0.008 0.000 1.051 117 P CB -0.211 31.492 31.700 0.006 0.000 1.951 118 L N 1.870 123.106 121.223 0.020 0.000 2.399 118 L HA 0.302 4.641 4.340 -0.000 0.000 0.265 118 L C 1.104 177.980 176.870 0.009 0.000 1.089 118 L CA -0.976 53.878 54.840 0.023 0.000 0.802 118 L CB 0.496 42.581 42.059 0.043 0.000 1.180 118 L HN 0.179 nan 8.230 nan 0.000 0.454 119 D N 0.750 121.153 120.400 0.005 0.000 2.361 119 D HA 0.109 4.749 4.640 -0.000 0.000 0.239 119 D C 0.776 177.057 176.300 -0.031 0.000 1.200 119 D CA -0.080 53.915 54.000 -0.008 0.000 0.915 119 D CB 1.061 41.856 40.800 -0.008 0.000 1.170 119 D HN 0.553 nan 8.370 nan 0.000 0.444 120 A N 1.043 123.822 122.820 -0.068 0.000 1.972 120 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 120 A C 2.165 179.583 177.584 -0.276 0.000 1.169 120 A CA 1.764 53.681 52.037 -0.201 0.000 0.635 120 A CB -0.726 18.107 19.000 -0.279 0.000 0.810 120 A HN 0.696 nan 8.150 nan 0.000 0.446 121 R N -0.211 120.199 120.500 -0.150 0.000 2.094 121 R HA -0.243 4.097 4.340 -0.000 0.000 0.239 121 R C 2.194 178.557 176.300 0.105 0.000 1.137 121 R CA 2.254 58.312 56.100 -0.071 0.000 0.943 121 R CB -0.422 29.790 30.300 -0.146 0.000 0.850 121 R HN 0.677 nan 8.270 nan 0.000 0.433 122 Q N -0.658 119.184 119.800 0.069 0.000 2.172 122 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 122 Q C 2.203 178.254 176.000 0.086 0.000 0.964 122 Q CA 1.193 57.061 55.803 0.108 0.000 0.855 122 Q CB -0.059 28.718 28.738 0.065 0.000 0.918 122 Q HN 0.163 nan 8.270 nan 0.000 0.444 123 R N 1.280 121.812 120.500 0.052 0.000 2.075 123 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 123 R C 1.113 177.469 176.300 0.093 0.000 1.126 123 R CA 1.039 57.191 56.100 0.087 0.000 0.963 123 R CB -0.856 29.474 30.300 0.050 0.000 0.858 123 R HN 0.169 nan 8.270 nan 0.000 0.435 127 D N 0.813 121.235 120.400 0.037 0.000 2.123 127 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 127 D C 1.700 178.058 176.300 0.097 0.000 0.992 127 D CA 1.620 55.703 54.000 0.137 0.000 0.833 127 D CB -0.014 40.901 40.800 0.190 0.000 0.954 127 D HN 0.219 nan 8.370 nan 0.000 0.455 128 F N 1.434 121.362 119.950 -0.037 0.000 2.146 128 F HA -0.101 4.426 4.527 -0.001 0.000 0.298 128 F C 2.257 178.010 175.800 -0.079 0.000 1.096 128 F CA 1.336 59.306 58.000 -0.050 0.000 1.275 128 F CB -0.176 38.784 39.000 -0.068 0.000 1.008 128 F HN -0.071 nan 8.300 nan 0.000 0.480 129 A N 0.239 123.077 122.820 0.029 0.000 1.902 129 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 129 A C 2.396 179.900 177.584 -0.133 0.000 1.181 129 A CA 1.846 53.838 52.037 -0.076 0.000 0.623 129 A CB -1.543 17.401 19.000 -0.093 0.000 0.818 129 A HN 0.465 nan 8.150 nan 0.000 0.443 130 A N -0.248 122.489 122.820 -0.139 0.000 1.877 130 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 130 A C 1.598 179.134 177.584 -0.080 0.000 1.186 130 A CA 1.706 53.687 52.037 -0.094 0.000 0.620 130 A CB -0.421 18.565 19.000 -0.024 0.000 0.822 130 A HN 0.585 nan 8.150 nan 0.000 0.443 134 R N 1.496 121.967 120.500 -0.047 0.000 2.161 134 R HA 0.548 4.888 4.340 -0.000 0.000 0.213 134 R C 0.863 177.140 176.300 -0.037 0.000 1.055 134 R CA 1.041 57.123 56.100 -0.030 0.000 0.996 134 R CB 0.373 30.663 30.300 -0.017 0.000 0.901 134 R HN 0.304 nan 8.270 nan 0.000 0.456 135 A N 0.314 123.098 122.820 -0.059 0.000 3.306 135 A HA 0.112 4.432 4.320 -0.000 0.000 0.236 135 A C 0.722 178.257 177.584 -0.081 0.000 1.182 135 A CA -0.440 51.563 52.037 -0.056 0.000 1.024 135 A CB -0.125 18.849 19.000 -0.042 0.000 1.384 135 A HN 0.167 nan 8.150 nan 0.000 0.751 136 S N -0.076 115.570 115.700 -0.090 0.000 2.419 136 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 136 S C 1.854 176.408 174.600 -0.077 0.000 1.019 136 S CA 1.446 59.579 58.200 -0.112 0.000 0.982 136 S CB -0.308 62.833 63.200 -0.099 0.000 0.789 136 S HN 1.626 nan 8.310 nan 0.000 0.490 137 A N 1.468 124.259 122.820 -0.049 0.000 2.121 137 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 137 A C 1.964 179.532 177.584 -0.026 0.000 1.154 137 A CA 1.161 53.180 52.037 -0.029 0.000 0.679 137 A CB -0.421 18.568 19.000 -0.019 0.000 0.795 137 A HN 0.696 nan 8.150 nan 0.000 0.458 138 E N -0.358 119.819 120.200 -0.038 0.000 2.474 138 E HA 0.132 4.482 4.350 -0.000 0.000 0.195 138 E C -0.319 176.262 176.600 -0.033 0.000 1.039 138 E CA -0.461 55.922 56.400 -0.028 0.000 0.881 138 E CB 0.199 29.882 29.700 -0.027 0.000 0.970 138 E HN 0.433 nan 8.360 nan 0.000 0.486 139 I N 2.604 123.138 120.570 -0.059 0.000 2.683 139 I HA -0.011 4.159 4.170 -0.000 0.000 0.286 139 I C 0.790 176.918 176.117 0.019 0.000 1.175 139 I CA 0.958 62.227 61.300 -0.052 0.000 1.429 139 I CB 0.038 37.968 38.000 -0.118 0.000 1.371 139 I HN 0.045 nan 8.210 nan 0.000 0.569 140 E N 3.804 124.038 120.200 0.057 0.000 2.339 140 E HA 0.140 4.490 4.350 -0.000 0.000 0.262 140 E C 0.505 177.166 176.600 0.102 0.000 0.934 140 E CA -0.620 55.821 56.400 0.068 0.000 0.802 140 E CB 1.570 31.302 29.700 0.053 0.000 1.275 140 E HN 0.434 nan 8.360 nan 0.000 0.427 141 E N 1.345 121.594 120.200 0.081 0.000 2.130 141 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 141 E C 1.584 178.235 176.600 0.086 0.000 0.998 141 E CA 2.016 58.465 56.400 0.081 0.000 0.806 141 E CB -0.181 29.554 29.700 0.058 0.000 0.738 141 E HN 0.571 nan 8.360 nan 0.000 0.459 142 A N 0.657 123.525 122.820 0.080 0.000 1.972 142 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 142 A C 1.834 179.486 177.584 0.113 0.000 1.169 142 A CA 1.771 53.856 52.037 0.080 0.000 0.635 142 A CB -0.533 18.507 19.000 0.067 0.000 0.810 142 A HN 0.295 nan 8.150 nan 0.000 0.446 143 D N -0.341 120.153 120.400 0.156 0.000 2.117 143 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 143 D C 2.153 178.606 176.300 0.256 0.000 0.982 143 D CA 1.073 55.225 54.000 0.254 0.000 0.828 143 D CB -0.329 40.659 40.800 0.314 0.000 0.967 143 D HN 0.463 nan 8.370 nan 0.000 0.464 144 R N 0.486 121.105 120.500 0.199 0.000 2.092 144 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 144 R C 2.128 178.439 176.300 0.017 0.000 1.119 144 R CA 0.779 56.901 56.100 0.037 0.000 0.970 144 R CB -0.092 30.248 30.300 0.067 0.000 0.864 144 R HN 0.053 nan 8.270 nan 0.000 0.440 145 E N 0.748 120.982 120.200 0.057 0.000 2.150 145 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 145 E C 1.813 178.447 176.600 0.057 0.000 0.985 145 E CA 0.780 57.207 56.400 0.045 0.000 0.814 145 E CB -0.026 29.700 29.700 0.043 0.000 0.752 145 E HN 0.017 nan 8.360 nan 0.000 0.466 146 V N 0.637 120.606 119.914 0.091 0.000 2.287 146 V HA -0.291 3.828 4.120 -0.000 0.000 0.248 146 V C 2.399 178.608 176.094 0.192 0.000 1.053 146 V CA 1.842 64.230 62.300 0.145 0.000 1.027 146 V CB -0.519 31.413 31.823 0.181 0.000 0.646 146 V HN 0.322 nan 8.190 nan 0.000 0.447 147 L N -0.669 120.624 121.223 0.118 0.000 2.046 147 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 147 L C 2.770 179.796 176.870 0.259 0.000 1.077 147 L CA 1.688 56.654 54.840 0.211 0.000 0.747 147 L CB -0.656 41.351 42.059 -0.087 0.000 0.896 147 L HN 0.245 nan 8.230 nan 0.000 0.432 148 R N -0.049 120.519 120.500 0.113 0.000 2.096 148 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 148 R C 2.505 178.804 176.300 -0.002 0.000 1.127 148 R CA 1.587 57.726 56.100 0.065 0.000 0.968 148 R CB -0.458 29.860 30.300 0.029 0.000 0.861 148 R HN 0.452 nan 8.270 nan 0.000 0.440 149 S N 0.077 115.755 115.700 -0.037 0.000 2.507 149 S HA -0.100 4.369 4.470 -0.000 0.000 0.235 149 S C 1.046 175.385 174.600 -0.434 0.000 0.988 149 S CA 0.708 58.790 58.200 -0.197 0.000 0.944 149 S CB -0.074 63.010 63.200 -0.192 0.000 0.762 149 S HN 0.378 nan 8.310 nan 0.000 0.526 150 H N 0.181 119.234 119.070 -0.027 0.000 2.486 150 H HA 0.367 4.923 4.556 -0.001 0.000 0.284 150 H C 1.507 176.662 175.328 -0.287 0.000 1.103 150 H CA 0.248 56.230 56.048 -0.109 0.000 1.089 150 H CB 0.422 30.151 29.762 -0.056 0.000 1.603 150 H HN 0.581 nan 8.280 nan 0.000 0.557 151 G N 0.840 109.536 108.800 -0.173 0.000 2.176 151 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.232 151 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.232 151 G C -0.167 174.584 174.900 -0.249 0.000 0.986 151 G CA -0.450 44.518 45.100 -0.220 0.000 0.643 151 G HN 0.144 nan 8.290 nan 0.000 0.522 152 F N 2.377 122.325 119.950 -0.003 0.000 2.443 152 F HA 0.490 5.016 4.527 -0.001 0.000 0.353 152 F C 1.022 176.806 175.800 -0.028 0.000 1.101 152 F CA -0.626 57.361 58.000 -0.022 0.000 1.226 152 F CB 0.694 39.664 39.000 -0.050 0.000 1.140 152 F HN 0.370 nan 8.300 nan 0.000 0.557 153 N N 0.666 119.472 118.700 0.177 0.000 2.538 153 N HA 0.164 4.903 4.740 -0.000 0.000 0.292 153 N C 0.233 175.793 175.510 0.084 0.000 1.262 153 N CA -0.523 52.583 53.050 0.093 0.000 0.976 153 N CB 0.255 38.775 38.487 0.055 0.000 1.161 153 N HN 0.362 nan 8.380 nan 0.000 0.598 154 D N -1.179 119.252 120.400 0.052 0.000 2.183 154 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 154 D C 1.720 178.067 176.300 0.078 0.000 0.969 154 D CA 0.921 54.951 54.000 0.051 0.000 0.842 154 D CB -0.068 40.749 40.800 0.030 0.000 0.957 154 D HN 0.522 nan 8.370 nan 0.000 0.484 155 R N 1.236 121.772 120.500 0.060 0.000 2.096 155 R HA -0.112 4.227 4.340 -0.000 0.000 0.235 155 R C 1.149 177.530 176.300 0.134 0.000 1.127 155 R CA 1.475 57.625 56.100 0.083 0.000 0.968 155 R CB -0.562 29.760 30.300 0.036 0.000 0.861 155 R HN 0.026 nan 8.270 nan 0.000 0.440 156 D N 0.148 120.610 120.400 0.103 0.000 2.117 156 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 156 D C 1.974 178.248 176.300 -0.042 0.000 0.987 156 D CA 1.677 55.725 54.000 0.081 0.000 0.829 156 D CB -0.193 40.739 40.800 0.221 0.000 0.961 156 D HN 0.328 nan 8.370 nan 0.000 0.460 157 I N 0.263 120.805 120.570 -0.046 0.000 2.226 157 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 157 I C 2.539 178.652 176.117 -0.007 0.000 1.100 157 I CA 0.796 62.009 61.300 -0.145 0.000 1.374 157 I CB -0.209 37.714 38.000 -0.129 0.000 1.057 157 I HN 0.200 nan 8.210 nan 0.000 0.413 158 W N 2.645 123.901 121.300 -0.072 0.000 2.318 158 W HA -0.274 4.386 4.660 -0.000 0.000 0.313 158 W C 1.986 178.479 176.519 -0.043 0.000 1.221 158 W CA 1.982 59.306 57.345 -0.036 0.000 1.266 158 W CB -0.269 29.174 29.460 -0.029 0.000 1.150 158 W HN 0.223 nan 8.180 nan 0.000 0.496 159 D N 0.479 120.918 120.400 0.065 0.000 2.097 159 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 159 D C 2.131 178.347 176.300 -0.139 0.000 0.989 159 D CA 1.986 55.954 54.000 -0.053 0.000 0.827 159 D CB -0.794 40.014 40.800 0.014 0.000 0.966 159 D HN 0.233 nan 8.370 nan 0.000 0.456 160 I N 1.142 121.621 120.570 -0.151 0.000 2.163 160 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 160 I C 2.463 178.526 176.117 -0.090 0.000 1.085 160 I CA 1.280 62.489 61.300 -0.152 0.000 1.347 160 I CB -0.294 37.552 38.000 -0.258 0.000 1.044 160 I HN -0.058 nan 8.210 nan 0.000 0.408 161 A N 0.666 123.425 122.820 -0.101 0.000 1.902 161 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 161 A C 2.138 179.579 177.584 -0.238 0.000 1.181 161 A CA 1.926 53.894 52.037 -0.114 0.000 0.623 161 A CB -0.742 18.171 19.000 -0.146 0.000 0.818 161 A HN 0.470 nan 8.150 nan 0.000 0.443 162 N N -0.133 118.337 118.700 -0.383 0.000 2.216 162 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 162 N C 1.755 177.173 175.510 -0.152 0.000 1.017 162 N CA 1.469 54.311 53.050 -0.347 0.000 0.861 162 N CB -0.133 38.063 38.487 -0.486 0.000 0.986 162 N HN 0.277 nan 8.380 nan 0.000 0.428 163 V N 1.302 121.151 119.914 -0.108 0.000 2.343 163 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 163 V C 2.248 178.442 176.094 0.168 0.000 1.051 163 V CA 1.648 63.964 62.300 0.028 0.000 1.036 163 V CB -0.809 31.023 31.823 0.015 0.000 0.654 163 V HN 0.327 nan 8.190 nan 0.000 0.451 164 T N 0.272 114.863 114.554 0.061 0.000 2.746 164 T HA -0.102 4.247 4.350 -0.000 0.000 0.267 164 T C 1.897 176.632 174.700 0.059 0.000 1.039 164 T CA 1.526 63.669 62.100 0.071 0.000 1.142 164 T CB -0.596 68.272 68.868 -0.002 0.000 0.866 164 T HN 0.617 nan 8.240 nan 0.000 0.444 165 G N 0.490 109.287 108.800 -0.005 0.000 2.408 165 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 165 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 165 G C 1.350 176.246 174.900 -0.006 0.000 1.150 165 G CA 0.309 45.393 45.100 -0.026 0.000 0.776 165 G HN 0.467 nan 8.290 nan 0.000 0.542 166 F N 0.857 120.707 119.950 -0.168 0.000 2.126 166 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 166 F C 2.109 177.682 175.800 -0.379 0.000 1.096 166 F CA 1.221 59.043 58.000 -0.297 0.000 1.255 166 F CB -0.180 38.566 39.000 -0.423 0.000 0.997 166 F HN 0.117 nan 8.300 nan 0.000 0.479 167 F N 0.344 120.278 119.950 -0.027 0.000 2.407 167 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 167 F C 1.642 177.383 175.800 -0.097 0.000 1.097 167 F CA 0.460 58.398 58.000 -0.102 0.000 1.422 167 F CB -0.895 38.070 39.000 -0.059 0.000 1.067 167 F HN -0.123 nan 8.300 nan 0.000 0.539 171 N N 1.492 120.220 118.700 0.045 0.000 2.104 171 N HA -0.018 4.722 4.740 -0.000 0.000 0.190 171 N C 2.094 177.635 175.510 0.052 0.000 1.024 171 N CA 1.293 54.401 53.050 0.095 0.000 0.853 171 N CB -0.094 38.455 38.487 0.102 0.000 1.008 171 N HN 0.391 nan 8.380 nan 0.000 0.424 172 R N 0.581 121.090 120.500 0.015 0.000 2.073 172 R HA -0.012 4.328 4.340 -0.000 0.000 0.229 172 R C 2.264 178.562 176.300 -0.004 0.000 1.120 172 R CA 0.737 56.842 56.100 0.007 0.000 0.967 172 R CB -0.280 30.017 30.300 -0.005 0.000 0.862 172 R HN 0.070 nan 8.270 nan 0.000 0.436 173 V N 1.063 120.967 119.914 -0.018 0.000 2.343 173 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 173 V C 2.428 178.490 176.094 -0.053 0.000 1.051 173 V CA 2.032 64.309 62.300 -0.038 0.000 1.036 173 V CB -0.695 31.108 31.823 -0.033 0.000 0.654 173 V HN 0.400 nan 8.190 nan 0.000 0.451 174 A N -0.633 122.167 122.820 -0.033 0.000 1.873 174 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 174 A C 2.501 180.099 177.584 0.022 0.000 1.186 174 A CA 2.250 54.263 52.037 -0.039 0.000 0.616 174 A CB -0.697 18.310 19.000 0.011 0.000 0.823 174 A HN 0.483 nan 8.150 nan 0.000 0.442 175 S N -0.409 115.322 115.700 0.051 0.000 2.371 175 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 175 S C 2.251 176.869 174.600 0.030 0.000 1.029 175 S CA 1.007 59.246 58.200 0.065 0.000 0.978 175 S CB -0.370 62.872 63.200 0.071 0.000 0.833 175 S HN 0.768 nan 8.310 nan 0.000 0.466 176 A N 1.132 123.956 122.820 0.007 0.000 2.067 176 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 176 A C 2.134 179.705 177.584 -0.022 0.000 1.158 176 A CA 1.810 53.842 52.037 -0.008 0.000 0.661 176 A CB -0.727 18.262 19.000 -0.017 0.000 0.801 176 A HN 0.597 nan 8.150 nan 0.000 0.452 177 T N -4.091 110.443 114.554 -0.033 0.000 3.069 177 T HA 0.548 4.897 4.350 -0.000 0.000 0.252 177 T C 0.758 175.443 174.700 -0.026 0.000 1.053 177 T CA 0.993 63.063 62.100 -0.051 0.000 0.964 177 T CB -0.631 68.179 68.868 -0.097 0.000 1.005 177 T HN 1.820 nan 8.240 nan 0.000 0.532 182 N N 0.191 118.938 118.700 0.078 0.000 2.412 182 N HA 0.314 5.054 4.740 -0.000 0.000 0.258 182 N C 1.458 176.927 175.510 -0.068 0.000 1.236 182 N CA 0.569 53.592 53.050 -0.046 0.000 0.882 182 N CB 0.486 38.803 38.487 -0.282 0.000 1.066 182 N HN 0.558 nan 8.380 nan 0.000 0.465 183 A N 2.335 125.158 122.820 0.005 0.000 2.067 183 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 183 A C 1.682 179.289 177.584 0.038 0.000 1.158 183 A CA 1.096 53.205 52.037 0.119 0.000 0.661 183 A CB -0.356 18.724 19.000 0.134 0.000 0.801 183 A HN 0.746 nan 8.150 nan 0.000 0.452 184 E N -0.957 119.172 120.200 -0.118 0.000 2.160 184 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 184 E C 1.479 177.986 176.600 -0.155 0.000 0.991 184 E CA 1.382 57.687 56.400 -0.160 0.000 0.810 184 E CB -0.460 29.086 29.700 -0.257 0.000 0.742 184 E HN 0.748 nan 8.360 nan 0.000 0.466 185 Y N 0.572 120.747 120.300 -0.208 0.000 2.193 185 Y HA -0.252 4.298 4.550 -0.001 0.000 0.285 185 Y C 2.284 178.068 175.900 -0.194 0.000 1.166 185 Y CA 1.475 59.426 58.100 -0.247 0.000 1.181 185 Y CB -0.506 37.706 38.460 -0.414 0.000 0.976 185 Y HN 0.289 nan 8.280 nan 0.000 0.520 186 H N -1.988 117.143 119.070 0.103 0.000 2.387 186 H HA -0.061 4.494 4.556 -0.000 0.000 0.299 186 H C 2.256 177.605 175.328 0.035 0.000 1.099 186 H CA 1.423 57.508 56.048 0.062 0.000 1.315 186 H CB -0.573 29.224 29.762 0.060 0.000 1.380 186 H HN 0.390 nan 8.280 nan 0.000 0.513 187 G N 0.099 108.967 108.800 0.113 0.000 3.088 187 G HA2 0.019 3.979 3.960 -0.000 0.000 0.217 187 G HA3 0.019 3.979 3.960 -0.000 0.000 0.217 187 G C 0.424 175.294 174.900 -0.051 0.000 1.159 187 G CA -0.290 44.831 45.100 0.035 0.000 0.760 187 G HN 0.287 nan 8.290 nan 0.000 0.550 188 Q N -0.425 119.319 119.800 -0.093 0.000 2.299 188 Q HA 0.385 4.725 4.340 -0.000 0.000 0.246 188 Q C -0.287 175.606 176.000 -0.178 0.000 0.935 188 Q CA -0.766 54.829 55.803 -0.346 0.000 0.887 188 Q CB 0.707 29.162 28.738 -0.471 0.000 1.223 188 Q HN 0.266 nan 8.270 nan 0.000 0.439 189 F N -0.208 119.754 119.950 0.021 0.000 3.039 189 F HA -0.282 4.244 4.527 -0.000 0.000 0.287 189 F C 0.196 176.007 175.800 0.019 0.000 0.956 189 F CA 0.492 58.503 58.000 0.018 0.000 0.971 189 F CB -1.263 37.747 39.000 0.017 0.000 0.943 189 F HN 0.423 nan 8.300 nan 0.000 0.766 190 R N 0.000 120.555 120.500 0.092 0.000 2.786 190 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 190 R CA 0.000 56.144 56.100 0.074 0.000 0.921 190 R CB 0.000 30.325 30.300 0.042 0.000 0.687 190 R HN 0.000 nan 8.270 nan 0.000 0.535