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 2ce3_1_N DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PXXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIIT 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.593 174.600 -0.011 0.000 1.055 15 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 15 S CB 0.000 63.205 63.200 0.008 0.000 0.593 16 L N 2.932 124.141 121.223 -0.024 0.000 2.012 16 L HA 0.062 4.402 4.340 -0.000 0.000 0.210 16 L C 2.747 179.577 176.870 -0.067 0.000 1.073 16 L CA 3.148 57.959 54.840 -0.047 0.000 0.748 16 L CB -1.235 40.793 42.059 -0.052 0.000 0.891 16 L HN 1.154 nan 8.230 nan 0.000 0.431 17 T N -1.547 112.980 114.554 -0.046 0.000 2.635 17 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 17 T C 1.751 176.461 174.700 0.017 0.000 1.040 17 T CA 1.999 64.072 62.100 -0.045 0.000 1.156 17 T CB -0.511 68.378 68.868 0.034 0.000 0.863 17 T HN 0.496 nan 8.240 nan 0.000 0.430 18 D N 0.361 120.802 120.400 0.068 0.000 2.092 18 D HA -0.067 4.572 4.640 -0.000 0.000 0.193 18 D C 2.486 178.821 176.300 0.057 0.000 0.994 18 D CA 1.472 55.535 54.000 0.105 0.000 0.828 18 D CB -0.920 39.916 40.800 0.060 0.000 0.963 18 D HN 0.436 nan 8.370 nan 0.000 0.450 19 S N -0.310 115.390 115.700 -0.001 0.000 2.372 19 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 19 S C 2.152 176.714 174.600 -0.064 0.000 1.044 19 S CA 1.278 59.462 58.200 -0.026 0.000 1.050 19 S CB -0.312 62.865 63.200 -0.039 0.000 0.901 19 S HN 0.065 nan 8.310 nan 0.000 0.447 20 V N 0.211 120.039 119.914 -0.144 0.000 2.407 20 V HA -0.151 3.968 4.120 -0.000 0.000 0.248 20 V C 1.916 177.836 176.094 -0.290 0.000 1.055 20 V CA 1.870 64.015 62.300 -0.258 0.000 1.049 20 V CB -0.880 30.710 31.823 -0.388 0.000 0.662 20 V HN 0.598 nan 8.190 nan 0.000 0.455 21 Y N 0.546 120.772 120.300 -0.123 0.000 2.200 21 Y HA -0.226 4.323 4.550 -0.001 0.000 0.290 21 Y C 2.639 178.507 175.900 -0.052 0.000 1.137 21 Y CA 1.753 59.784 58.100 -0.114 0.000 1.163 21 Y CB -0.161 38.236 38.460 -0.106 0.000 0.988 21 Y HN 0.324 nan 8.280 nan 0.000 0.518 22 E N 0.895 121.158 120.200 0.105 0.000 2.023 22 E HA -0.267 4.082 4.350 -0.000 0.000 0.196 22 E C 2.189 178.808 176.600 0.032 0.000 1.003 22 E CA 1.757 58.193 56.400 0.060 0.000 0.809 22 E CB -0.162 29.560 29.700 0.036 0.000 0.755 22 E HN 0.292 nan 8.360 nan 0.000 0.449 23 R N -0.018 120.479 120.500 -0.004 0.000 2.117 23 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 23 R C 2.619 178.915 176.300 -0.007 0.000 1.143 23 R CA 1.635 57.724 56.100 -0.017 0.000 0.968 23 R CB -0.460 29.813 30.300 -0.045 0.000 0.863 23 R HN 0.315 nan 8.270 nan 0.000 0.444 24 L N 0.429 121.647 121.223 -0.008 0.000 2.131 24 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 24 L C 2.299 179.215 176.870 0.076 0.000 1.092 24 L CA 0.966 55.822 54.840 0.028 0.000 0.759 24 L CB -0.269 41.811 42.059 0.035 0.000 0.903 24 L HN 0.269 nan 8.230 nan 0.000 0.435 25 L N -1.240 120.034 121.223 0.084 0.000 2.131 25 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 25 L C 2.590 179.496 176.870 0.060 0.000 1.092 25 L CA 0.907 55.797 54.840 0.083 0.000 0.759 25 L CB -0.222 41.882 42.059 0.075 0.000 0.903 25 L HN 0.207 nan 8.230 nan 0.000 0.435 26 S N -0.661 115.064 115.700 0.042 0.000 2.423 26 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 26 S C 1.497 176.116 174.600 0.033 0.000 1.014 26 S CA 0.897 59.115 58.200 0.031 0.000 0.965 26 S CB -0.049 63.162 63.200 0.018 0.000 0.785 26 S HN 0.386 nan 8.310 nan 0.000 0.495 27 E N 0.551 120.775 120.200 0.039 0.000 2.479 27 E HA 0.170 4.520 4.350 -0.000 0.000 0.193 27 E C 0.032 176.670 176.600 0.063 0.000 1.049 27 E CA -0.061 56.363 56.400 0.041 0.000 0.870 27 E CB 0.067 29.784 29.700 0.029 0.000 0.944 27 E HN 0.378 nan 8.360 nan 0.000 0.492 28 R N 0.240 120.785 120.500 0.074 0.000 3.531 28 R HA -0.162 4.178 4.340 -0.000 0.000 0.280 28 R C -0.331 176.047 176.300 0.130 0.000 1.130 28 R CA 0.457 56.611 56.100 0.091 0.000 0.757 28 R CB -2.257 28.088 30.300 0.075 0.000 1.218 28 R HN 0.164 nan 8.270 nan 0.000 0.454 29 I N 1.946 122.610 120.570 0.156 0.000 2.389 29 I HA 0.466 4.635 4.170 -0.000 0.000 0.288 29 I C 0.744 177.041 176.117 0.299 0.000 0.999 29 I CA -1.009 60.432 61.300 0.236 0.000 1.129 29 I CB 1.316 39.443 38.000 0.211 0.000 1.288 29 I HN 0.105 nan 8.210 nan 0.000 0.444 30 I N 1.610 122.376 120.570 0.327 0.000 2.846 30 I HA 0.622 4.791 4.170 -0.000 0.000 0.307 30 I C -1.553 174.806 176.117 0.404 0.000 1.053 30 I CA -0.762 60.745 61.300 0.346 0.000 1.050 30 I CB 2.440 40.557 38.000 0.195 0.000 1.239 30 I HN 0.224 nan 8.210 nan 0.000 0.439 31 F N 3.713 123.732 119.950 0.115 0.000 2.507 31 F HA 0.477 5.003 4.527 -0.000 0.000 0.328 31 F C -0.564 175.257 175.800 0.035 0.000 1.136 31 F CA -0.695 57.371 58.000 0.110 0.000 0.930 31 F CB 2.055 41.111 39.000 0.092 0.000 1.166 31 F HN 0.325 nan 8.300 nan 0.000 0.436 32 L N 4.461 125.751 121.223 0.111 0.000 2.352 32 L HA 0.554 4.894 4.340 -0.000 0.000 0.272 32 L C 0.500 177.443 176.870 0.123 0.000 1.109 32 L CA 0.201 55.098 54.840 0.095 0.000 0.952 32 L CB 0.255 42.350 42.059 0.060 0.000 1.314 32 L HN 0.676 nan 8.230 nan 0.000 0.427 33 G N 1.966 110.865 108.800 0.165 0.000 3.899 33 G HA2 0.426 4.386 3.960 -0.000 0.000 0.293 33 G HA3 0.426 4.386 3.960 -0.000 0.000 0.293 33 G C -0.062 174.908 174.900 0.117 0.000 1.054 33 G CA 0.562 45.780 45.100 0.197 0.000 0.846 33 G HN 0.715 nan 8.290 nan 0.000 0.525 34 S N -1.632 114.116 115.700 0.080 0.000 2.655 34 S HA 0.409 4.878 4.470 -0.000 0.000 0.266 34 S C -0.920 173.709 174.600 0.048 0.000 1.149 34 S CA -0.777 57.458 58.200 0.057 0.000 0.818 34 S CB 1.286 64.510 63.200 0.040 0.000 1.130 34 S HN 0.080 nan 8.310 nan 0.000 0.476 35 E N 0.783 121.006 120.200 0.037 0.000 2.652 35 E HA 0.163 4.513 4.350 -0.000 0.000 0.255 35 E C -0.499 176.118 176.600 0.029 0.000 0.952 35 E CA -0.024 56.395 56.400 0.031 0.000 0.947 35 E CB 0.305 30.018 29.700 0.021 0.000 0.912 35 E HN 0.457 nan 8.360 nan 0.000 0.489 36 V N 6.625 126.558 119.914 0.032 0.000 2.450 36 V HA 0.012 4.132 4.120 -0.000 0.000 0.281 36 V C 0.543 176.650 176.094 0.022 0.000 1.019 36 V CA 0.645 62.964 62.300 0.032 0.000 1.062 36 V CB -0.532 31.315 31.823 0.039 0.000 0.979 36 V HN 0.775 nan 8.190 nan 0.000 0.477 37 N N 1.833 120.545 118.700 0.020 0.000 3.316 37 N HA 0.361 5.101 4.740 -0.000 0.000 0.300 37 N C -0.141 175.379 175.510 0.016 0.000 1.567 37 N CA -0.856 52.203 53.050 0.015 0.000 0.821 37 N CB 1.216 39.708 38.487 0.009 0.000 1.748 37 N HN 0.190 nan 8.380 nan 0.000 0.603 38 D N 0.187 120.595 120.400 0.012 0.000 2.104 38 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 38 D C 1.344 177.652 176.300 0.013 0.000 0.994 38 D CA 1.611 55.618 54.000 0.013 0.000 0.830 38 D CB -0.298 40.507 40.800 0.010 0.000 0.959 38 D HN 0.551 nan 8.370 nan 0.000 0.452 39 E N 0.383 120.589 120.200 0.009 0.000 2.007 39 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 39 E C 2.175 178.780 176.600 0.008 0.000 0.999 39 E CA 0.535 56.940 56.400 0.007 0.000 0.811 39 E CB -0.258 29.445 29.700 0.004 0.000 0.762 39 E HN 0.086 nan 8.360 nan 0.000 0.450 40 I N 0.840 121.416 120.570 0.009 0.000 2.163 40 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 40 I C 2.321 178.450 176.117 0.019 0.000 1.085 40 I CA 1.514 62.820 61.300 0.010 0.000 1.347 40 I CB -1.690 36.318 38.000 0.015 0.000 1.044 40 I HN 0.151 nan 8.210 nan 0.000 0.408 41 A N 1.206 124.040 122.820 0.025 0.000 1.873 41 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 41 A C 2.168 179.769 177.584 0.028 0.000 1.193 41 A CA 2.441 54.498 52.037 0.033 0.000 0.629 41 A CB -1.274 17.746 19.000 0.034 0.000 0.826 41 A HN 0.565 nan 8.150 nan 0.000 0.447 42 N N -1.031 117.682 118.700 0.021 0.000 2.069 42 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 42 N C 1.955 177.474 175.510 0.016 0.000 1.031 42 N CA 1.407 54.467 53.050 0.018 0.000 0.852 42 N CB -0.200 38.295 38.487 0.013 0.000 1.018 42 N HN 0.371 nan 8.380 nan 0.000 0.423 43 R N 0.614 121.121 120.500 0.011 0.000 2.119 43 R HA -0.122 4.218 4.340 -0.000 0.000 0.246 43 R C 2.037 178.346 176.300 0.014 0.000 1.146 43 R CA 1.091 57.195 56.100 0.007 0.000 0.962 43 R CB -0.526 29.770 30.300 -0.006 0.000 0.863 43 R HN 0.211 nan 8.270 nan 0.000 0.442 44 L N -0.796 120.440 121.223 0.022 0.000 2.095 44 L HA -0.109 4.231 4.340 -0.000 0.000 0.204 44 L C 1.964 178.854 176.870 0.035 0.000 1.080 44 L CA 1.345 56.205 54.840 0.033 0.000 0.759 44 L CB -0.203 41.881 42.059 0.043 0.000 0.914 44 L HN 0.271 nan 8.230 nan 0.000 0.439 45 C N -1.001 118.317 119.300 0.031 0.000 2.432 45 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 45 C C 2.974 177.977 174.990 0.023 0.000 1.249 45 C CA 0.504 59.539 59.018 0.027 0.000 1.725 45 C CB -1.462 26.294 27.740 0.025 0.000 2.028 45 C HN 0.673 nan 8.230 nan 0.000 0.477 46 A N 0.305 123.137 122.820 0.021 0.000 1.869 46 A HA -0.345 3.975 4.320 -0.000 0.000 0.218 46 A C 2.040 179.638 177.584 0.023 0.000 1.203 46 A CA 2.360 54.408 52.037 0.019 0.000 0.638 46 A CB -0.949 18.061 19.000 0.017 0.000 0.831 46 A HN 0.738 nan 8.150 nan 0.000 0.450 47 Q N -0.806 119.011 119.800 0.028 0.000 2.077 47 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 47 Q C 2.092 178.116 176.000 0.039 0.000 0.989 47 Q CA 1.889 57.714 55.803 0.038 0.000 0.853 47 Q CB -0.361 28.405 28.738 0.047 0.000 0.907 47 Q HN 0.780 nan 8.270 nan 0.000 0.418 48 I N -0.083 120.509 120.570 0.036 0.000 2.226 48 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 48 I C 1.911 178.042 176.117 0.023 0.000 1.100 48 I CA 0.635 61.954 61.300 0.032 0.000 1.374 48 I CB -0.184 37.832 38.000 0.026 0.000 1.057 48 I HN 0.223 nan 8.210 nan 0.000 0.413 49 L N 0.082 121.316 121.223 0.019 0.000 2.083 49 L HA -0.191 4.148 4.340 -0.000 0.000 0.209 49 L C 2.230 179.110 176.870 0.017 0.000 1.083 49 L CA 1.621 56.470 54.840 0.014 0.000 0.752 49 L CB -0.873 41.194 42.059 0.012 0.000 0.899 49 L HN 0.247 nan 8.230 nan 0.000 0.433 50 L N -1.733 119.503 121.223 0.021 0.000 1.973 50 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 50 L C 2.426 179.311 176.870 0.025 0.000 1.073 50 L CA 1.167 56.021 54.840 0.023 0.000 0.746 50 L CB -0.227 41.848 42.059 0.027 0.000 0.891 50 L HN 0.189 nan 8.230 nan 0.000 0.433 51 L N 0.222 121.463 121.223 0.031 0.000 1.990 51 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 51 L C 2.843 179.729 176.870 0.027 0.000 1.072 51 L CA 2.183 57.043 54.840 0.034 0.000 0.755 51 L CB -1.573 40.512 42.059 0.045 0.000 0.889 51 L HN 0.334 nan 8.230 nan 0.000 0.432 52 A N -0.783 122.051 122.820 0.022 0.000 1.859 52 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 52 A C 2.474 180.066 177.584 0.014 0.000 1.198 52 A CA 2.460 54.506 52.037 0.016 0.000 0.629 52 A CB -1.184 17.822 19.000 0.010 0.000 0.830 52 A HN 0.447 nan 8.150 nan 0.000 0.446 53 A N -0.617 122.211 122.820 0.013 0.000 1.948 53 A HA -0.235 4.084 4.320 -0.000 0.000 0.220 53 A C 1.932 179.524 177.584 0.013 0.000 1.177 53 A CA 1.900 53.944 52.037 0.012 0.000 0.636 53 A CB -0.592 18.415 19.000 0.011 0.000 0.815 53 A HN 0.690 nan 8.150 nan 0.000 0.449 54 E N -1.287 118.923 120.200 0.016 0.000 2.106 54 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 54 E C -0.257 176.353 176.600 0.016 0.000 0.984 54 E CA 0.961 57.371 56.400 0.017 0.000 0.806 54 E CB 0.162 29.874 29.700 0.020 0.000 0.750 54 E HN 0.549 nan 8.360 nan 0.000 0.458 55 D N -2.355 118.055 120.400 0.017 0.000 2.726 55 D HA 0.169 4.809 4.640 -0.000 0.000 0.203 55 D C -0.618 175.691 176.300 0.016 0.000 1.297 55 D CA -0.083 53.927 54.000 0.016 0.000 0.863 55 D CB 1.384 42.195 40.800 0.019 0.000 1.669 55 D HN -0.058 nan 8.370 nan 0.000 0.561 56 A N 2.286 125.114 122.820 0.013 0.000 2.132 56 A HA 0.063 4.383 4.320 -0.000 0.000 0.213 56 A C 1.685 179.275 177.584 0.011 0.000 1.154 56 A CA 1.590 53.633 52.037 0.011 0.000 0.753 56 A CB 0.038 19.042 19.000 0.008 0.000 0.826 56 A HN 0.517 nan 8.150 nan 0.000 0.469 57 S N -1.058 114.649 115.700 0.013 0.000 2.506 57 S HA 0.178 4.648 4.470 -0.000 0.000 0.230 57 S C 0.833 175.444 174.600 0.018 0.000 1.066 57 S CA 0.127 58.334 58.200 0.013 0.000 0.940 57 S CB -0.360 62.847 63.200 0.012 0.000 0.818 57 S HN 0.182 nan 8.310 nan 0.000 0.518 58 K N 3.147 123.560 120.400 0.021 0.000 2.550 58 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 58 K C -0.931 175.689 176.600 0.034 0.000 0.987 58 K CA 0.325 56.629 56.287 0.027 0.000 1.048 58 K CB -0.200 32.316 32.500 0.028 0.000 0.879 58 K HN 0.227 nan 8.250 nan 0.000 0.491 59 D N 2.678 123.103 120.400 0.042 0.000 2.414 59 D HA 0.132 4.772 4.640 -0.000 0.000 0.242 59 D C 0.125 176.463 176.300 0.064 0.000 1.129 59 D CA 0.092 54.122 54.000 0.051 0.000 0.885 59 D CB 0.421 41.259 40.800 0.062 0.000 1.198 59 D HN 0.360 nan 8.370 nan 0.000 0.437 60 I N 1.049 121.657 120.570 0.063 0.000 2.440 60 I HA 0.164 4.333 4.170 -0.000 0.000 0.294 60 I C 0.258 176.440 176.117 0.109 0.000 0.995 60 I CA -0.233 61.114 61.300 0.080 0.000 1.306 60 I CB 1.194 39.231 38.000 0.061 0.000 1.407 60 I HN 0.074 nan 8.210 nan 0.000 0.501 61 S N 6.153 121.945 115.700 0.154 0.000 2.596 61 S HA 0.456 4.926 4.470 -0.000 0.000 0.318 61 S C -0.772 173.947 174.600 0.198 0.000 1.097 61 S CA -0.452 57.877 58.200 0.216 0.000 1.080 61 S CB 1.199 64.578 63.200 0.298 0.000 0.991 61 S HN 0.364 nan 8.310 nan 0.000 0.471 62 L N 4.906 126.196 121.223 0.112 0.000 2.265 62 L HA 0.583 4.923 4.340 -0.000 0.000 0.289 62 L C -1.699 175.134 176.870 -0.061 0.000 1.033 62 L CA -0.310 54.567 54.840 0.062 0.000 0.814 62 L CB 0.115 42.193 42.059 0.032 0.000 1.203 62 L HN 0.536 nan 8.230 nan 0.000 0.423 63 Y N 5.786 125.955 120.300 -0.219 0.000 2.326 63 Y HA 0.539 5.089 4.550 -0.000 0.000 0.337 63 Y C 0.050 175.723 175.900 -0.379 0.000 1.023 63 Y CA -0.261 57.587 58.100 -0.420 0.000 1.143 63 Y CB 1.216 39.039 38.460 -1.061 0.000 1.183 63 Y HN 0.453 nan 8.280 nan 0.000 0.485 64 I N 3.999 124.529 120.570 -0.066 0.000 2.382 64 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 64 I C -0.422 175.716 176.117 0.035 0.000 1.002 64 I CA -0.417 60.876 61.300 -0.012 0.000 1.135 64 I CB 1.313 39.313 38.000 -0.000 0.000 1.288 64 I HN 0.661 nan 8.210 nan 0.000 0.448 65 N N 4.761 123.502 118.700 0.068 0.000 2.727 65 N HA 0.259 4.999 4.740 -0.000 0.000 0.252 65 N C -1.411 174.155 175.510 0.093 0.000 1.283 65 N CA 0.020 53.128 53.050 0.098 0.000 0.782 65 N CB 0.929 39.501 38.487 0.142 0.000 1.199 65 N HN 0.570 nan 8.380 nan 0.000 0.520 66 S N 2.232 117.976 115.700 0.073 0.000 2.575 66 S HA 0.467 4.937 4.470 -0.000 0.000 0.278 66 S C -2.561 172.075 174.600 0.061 0.000 1.139 66 S CA -1.164 57.076 58.200 0.067 0.000 0.954 66 S CB 1.694 64.931 63.200 0.063 0.000 1.054 66 S HN 0.326 nan 8.310 nan 0.000 0.483 67 P HA 0.267 nan 4.420 nan 0.000 0.255 67 P C 1.034 178.369 177.300 0.058 0.000 1.427 67 P CA 0.804 63.939 63.100 0.060 0.000 0.863 67 P CB -0.650 31.081 31.700 0.051 0.000 1.444 68 G N -0.437 108.397 108.800 0.056 0.000 2.528 68 G HA2 0.061 4.020 3.960 -0.000 0.000 0.262 68 G HA3 0.061 4.020 3.960 -0.000 0.000 0.262 68 G C 0.120 175.039 174.900 0.032 0.000 1.200 68 G CA -0.049 45.081 45.100 0.050 0.000 0.951 68 G HN 0.703 nan 8.290 nan 0.000 0.566 69 G N -2.030 106.779 108.800 0.014 0.000 2.591 69 G HA2 0.651 4.611 3.960 -0.000 0.000 0.104 69 G HA3 0.651 4.611 3.960 -0.000 0.000 0.104 69 G C 0.077 174.975 174.900 -0.004 0.000 1.097 69 G CA 1.021 46.124 45.100 0.005 0.000 1.076 69 G HN 2.530 nan 8.290 nan 0.000 0.485 70 S N -0.204 115.497 115.700 0.002 0.000 2.608 70 S HA 0.652 5.121 4.470 -0.000 0.000 0.291 70 S C 1.408 175.998 174.600 -0.016 0.000 1.146 70 S CA -0.203 58.002 58.200 0.007 0.000 1.043 70 S CB 1.532 64.743 63.200 0.017 0.000 1.037 70 S HN 0.646 nan 8.310 nan 0.000 0.520 71 I N 1.888 122.439 120.570 -0.031 0.000 2.202 71 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 71 I C 2.749 178.810 176.117 -0.092 0.000 1.091 71 I CA 1.389 62.614 61.300 -0.126 0.000 1.368 71 I CB -0.923 36.944 38.000 -0.221 0.000 1.058 71 I HN 0.835 nan 8.210 nan 0.000 0.410 72 S N 1.801 117.480 115.700 -0.035 0.000 2.374 72 S HA -0.241 4.229 4.470 -0.000 0.000 0.227 72 S C 2.256 176.860 174.600 0.006 0.000 1.037 72 S CA 1.239 59.432 58.200 -0.012 0.000 1.024 72 S CB -0.844 62.365 63.200 0.014 0.000 0.861 72 S HN 0.498 nan 8.310 nan 0.000 0.456 73 A N 2.233 125.060 122.820 0.011 0.000 1.855 73 A HA 0.233 4.553 4.320 -0.000 0.000 0.215 73 A C 2.474 180.084 177.584 0.044 0.000 1.191 73 A CA 1.539 53.591 52.037 0.026 0.000 0.613 73 A CB -1.757 17.257 19.000 0.024 0.000 0.829 73 A HN 0.595 nan 8.150 nan 0.000 0.442 74 G N -0.853 107.966 108.800 0.031 0.000 2.440 74 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 74 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 74 G C 1.469 176.438 174.900 0.115 0.000 1.154 74 G CA 1.447 46.585 45.100 0.064 0.000 0.767 74 G HN 0.318 nan 8.290 nan 0.000 0.552 75 M N 1.104 120.729 119.600 0.042 0.000 2.159 75 M HA 0.100 4.579 4.480 -0.000 0.000 0.263 75 M C 2.949 179.362 176.300 0.189 0.000 1.063 75 M CA 1.003 56.377 55.300 0.122 0.000 1.110 75 M CB -1.244 31.366 32.600 0.018 0.000 1.374 75 M HN 0.325 nan 8.290 nan 0.000 0.411 76 A N 0.361 123.248 122.820 0.111 0.000 1.873 76 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 76 A C 2.275 179.916 177.584 0.095 0.000 1.186 76 A CA 1.347 53.436 52.037 0.087 0.000 0.616 76 A CB -0.819 18.214 19.000 0.055 0.000 0.823 76 A HN 0.437 nan 8.150 nan 0.000 0.442 77 I N -1.759 118.880 120.570 0.115 0.000 2.163 77 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 77 I C 2.496 178.704 176.117 0.153 0.000 1.085 77 I CA 1.995 63.365 61.300 0.116 0.000 1.347 77 I CB -0.512 37.563 38.000 0.126 0.000 1.044 77 I HN 0.558 nan 8.210 nan 0.000 0.408 78 Y N 2.102 122.484 120.300 0.136 0.000 2.081 78 Y HA -0.357 4.193 4.550 -0.001 0.000 0.280 78 Y C 2.156 178.131 175.900 0.125 0.000 1.163 78 Y CA 1.991 60.197 58.100 0.177 0.000 1.135 78 Y CB -0.601 38.080 38.460 0.369 0.000 0.970 78 Y HN 0.184 nan 8.280 nan 0.000 0.498 79 D N -0.830 119.538 120.400 -0.054 0.000 2.182 79 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 79 D C 2.084 178.306 176.300 -0.130 0.000 0.986 79 D CA 1.897 55.806 54.000 -0.150 0.000 0.847 79 D CB -0.261 40.540 40.800 0.002 0.000 0.942 79 D HN 0.462 nan 8.370 nan 0.000 0.467 80 T N -0.082 114.436 114.554 -0.061 0.000 2.896 80 T HA -0.026 4.323 4.350 -0.000 0.000 0.263 80 T C 2.100 176.762 174.700 -0.063 0.000 1.050 80 T CA 0.616 62.692 62.100 -0.041 0.000 1.140 80 T CB -0.014 68.853 68.868 -0.002 0.000 0.877 80 T HN 0.140 nan 8.240 nan 0.000 0.457 81 M N 0.648 120.198 119.600 -0.083 0.000 2.067 81 M HA -0.090 4.389 4.480 -0.000 0.000 0.260 81 M C 2.505 178.724 176.300 -0.135 0.000 1.069 81 M CA 1.380 56.628 55.300 -0.087 0.000 1.117 81 M CB -0.739 31.823 32.600 -0.064 0.000 1.334 81 M HN 0.046 nan 8.290 nan 0.000 0.407 82 V N 0.885 120.643 119.914 -0.261 0.000 2.332 82 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 82 V C 2.366 178.387 176.094 -0.123 0.000 1.055 82 V CA 1.578 63.742 62.300 -0.227 0.000 1.038 82 V CB -0.692 30.906 31.823 -0.375 0.000 0.651 82 V HN 0.488 nan 8.190 nan 0.000 0.450 83 L N 0.627 121.783 121.223 -0.111 0.000 2.012 83 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 83 L C 1.583 178.428 176.870 -0.041 0.000 1.073 83 L CA 1.917 56.720 54.840 -0.061 0.000 0.748 83 L CB -1.132 40.898 42.059 -0.049 0.000 0.891 83 L HN 0.379 nan 8.230 nan 0.000 0.431 84 A N 0.855 123.651 122.820 -0.040 0.000 2.561 84 A HA 0.118 4.437 4.320 -0.000 0.000 0.251 84 A C -1.357 176.214 177.584 -0.020 0.000 1.062 84 A CA -0.705 51.319 52.037 -0.023 0.000 0.761 84 A CB -0.375 18.615 19.000 -0.017 0.000 0.986 84 A HN 0.322 nan 8.150 nan 0.000 0.510 85 P HA -0.106 nan 4.420 nan 0.000 0.214 85 P C 0.781 178.077 177.300 -0.006 0.000 1.163 85 P CA 1.349 64.444 63.100 -0.008 0.000 0.883 85 P CB -0.501 31.198 31.700 -0.002 0.000 0.788 86 C N 0.064 119.364 119.300 -0.000 0.000 2.727 86 C HA 0.196 4.656 4.460 -0.000 0.000 0.401 86 C C 0.493 175.482 174.990 -0.001 0.000 1.294 86 C CA -1.505 57.516 59.018 0.004 0.000 2.134 86 C CB -0.844 26.904 27.740 0.013 0.000 2.724 86 C HN 0.199 nan 8.230 nan 0.000 0.677 87 D N 0.760 121.161 120.400 0.002 0.000 2.423 87 D HA 0.371 5.011 4.640 -0.000 0.000 0.238 87 D C -0.166 176.135 176.300 0.002 0.000 1.142 87 D CA 0.494 54.492 54.000 -0.004 0.000 0.884 87 D CB 0.373 41.173 40.800 0.001 0.000 1.199 87 D HN 0.545 nan 8.370 nan 0.000 0.438 88 I N 1.233 121.794 120.570 -0.015 0.000 2.389 88 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 88 I C 0.128 176.226 176.117 -0.031 0.000 0.999 88 I CA -0.777 60.518 61.300 -0.008 0.000 1.129 88 I CB 1.692 39.682 38.000 -0.016 0.000 1.288 88 I HN 0.287 nan 8.210 nan 0.000 0.444 89 A N 4.483 127.304 122.820 0.002 0.000 2.363 89 A HA 0.657 4.977 4.320 -0.000 0.000 0.270 89 A C 0.244 177.753 177.584 -0.125 0.000 1.121 89 A CA -0.270 51.734 52.037 -0.055 0.000 0.800 89 A CB 0.161 19.191 19.000 0.050 0.000 1.052 89 A HN 0.703 nan 8.150 nan 0.000 0.493 90 T N -0.254 114.142 114.554 -0.264 0.000 2.855 90 T HA 0.663 5.012 4.350 -0.000 0.000 0.281 90 T C -1.021 173.436 174.700 -0.405 0.000 1.007 90 T CA -0.363 61.594 62.100 -0.238 0.000 1.009 90 T CB 0.774 69.532 68.868 -0.185 0.000 0.983 90 T HN 0.383 nan 8.240 nan 0.000 0.455 91 Y N 0.725 120.846 120.300 -0.298 0.000 2.329 91 Y HA 0.584 5.134 4.550 -0.000 0.000 0.328 91 Y C 0.343 176.153 175.900 -0.150 0.000 0.992 91 Y CA -1.305 56.626 58.100 -0.282 0.000 1.151 91 Y CB 1.537 39.557 38.460 -0.733 0.000 1.150 91 Y HN 1.037 nan 8.280 nan 0.000 0.450 92 A N 4.894 127.759 122.820 0.075 0.000 2.438 92 A HA 0.248 4.568 4.320 -0.000 0.000 0.280 92 A C 0.925 178.589 177.584 0.132 0.000 1.160 92 A CA -0.145 51.937 52.037 0.075 0.000 0.821 92 A CB 0.171 19.204 19.000 0.055 0.000 1.101 92 A HN 1.112 nan 8.150 nan 0.000 0.515 93 M N 3.092 122.771 119.600 0.131 0.000 2.369 93 M HA 0.225 4.705 4.480 -0.000 0.000 0.254 93 M C 1.487 177.875 176.300 0.147 0.000 1.136 93 M CA 2.216 57.615 55.300 0.165 0.000 1.190 93 M CB 0.231 32.933 32.600 0.170 0.000 1.289 93 M HN 0.637 nan 8.290 nan 0.000 0.468 94 G N -0.151 108.726 108.800 0.128 0.000 2.775 94 G HA2 0.285 4.245 3.960 -0.000 0.000 0.198 94 G HA3 0.285 4.245 3.960 -0.000 0.000 0.198 94 G C 0.189 175.155 174.900 0.109 0.000 1.121 94 G CA -0.053 45.120 45.100 0.122 0.000 0.686 94 G HN 0.404 nan 8.290 nan 0.000 0.782 95 M N 0.688 120.344 119.600 0.094 0.000 2.325 95 M HA 0.676 5.156 4.480 -0.000 0.000 0.285 95 M C -2.303 174.034 176.300 0.061 0.000 1.119 95 M CA -0.717 54.632 55.300 0.081 0.000 0.959 95 M CB 2.248 34.892 32.600 0.073 0.000 1.737 95 M HN 0.118 nan 8.290 nan 0.000 0.486 96 A N 3.756 126.599 122.820 0.039 0.000 2.323 96 A HA 0.924 5.243 4.320 -0.000 0.000 0.305 96 A C -0.942 176.642 177.584 0.000 0.000 1.275 96 A CA -0.198 51.843 52.037 0.008 0.000 0.804 96 A CB 0.750 19.727 19.000 -0.038 0.000 1.152 96 A HN 1.080 nan 8.150 nan 0.000 0.487 97 A N 1.880 124.723 122.820 0.039 0.000 2.384 97 A HA 0.905 5.225 4.320 -0.000 0.000 0.312 97 A C 0.769 178.405 177.584 0.088 0.000 1.113 97 A CA 0.300 52.379 52.037 0.070 0.000 0.779 97 A CB 0.924 19.985 19.000 0.101 0.000 1.307 97 A HN 2.159 nan 8.150 nan 0.000 0.436 98 S N -0.880 114.898 115.700 0.129 0.000 4.112 98 S HA -0.253 4.217 4.470 -0.000 0.000 0.602 98 S C 1.591 176.259 174.600 0.114 0.000 1.939 98 S CA 1.752 60.026 58.200 0.124 0.000 4.230 98 S CB -0.990 62.255 63.200 0.076 0.000 0.245 98 S HN 0.847 nan 8.310 nan 0.000 0.530 99 M N 1.477 121.125 119.600 0.080 0.000 2.374 99 M HA 0.017 4.496 4.480 -0.000 0.000 0.264 99 M C 2.308 178.699 176.300 0.152 0.000 1.067 99 M CA 1.851 57.221 55.300 0.116 0.000 1.103 99 M CB -2.103 30.530 32.600 0.055 0.000 1.402 99 M HN 0.711 nan 8.290 nan 0.000 0.444 100 G N 0.352 109.210 108.800 0.097 0.000 2.440 100 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 100 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 100 G C 1.515 176.442 174.900 0.046 0.000 1.154 100 G CA 0.975 46.117 45.100 0.070 0.000 0.767 100 G HN 0.505 nan 8.290 nan 0.000 0.552 101 E N 0.084 120.305 120.200 0.035 0.000 2.047 101 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 101 E C 2.147 178.777 176.600 0.051 0.000 0.987 101 E CA 0.722 57.091 56.400 -0.053 0.000 0.799 101 E CB -0.404 29.214 29.700 -0.136 0.000 0.752 101 E HN 0.388 nan 8.360 nan 0.000 0.449 102 F N 0.967 120.930 119.950 0.021 0.000 2.046 102 F HA -0.278 4.248 4.527 -0.000 0.000 0.297 102 F C 2.214 178.014 175.800 0.000 0.000 1.123 102 F CA 1.299 59.341 58.000 0.071 0.000 1.199 102 F CB -0.216 38.822 39.000 0.062 0.000 0.972 102 F HN 0.069 nan 8.300 nan 0.000 0.474 103 L N -0.032 121.270 121.223 0.132 0.000 2.042 103 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 103 L C 2.326 179.119 176.870 -0.129 0.000 1.076 103 L CA 1.446 56.296 54.840 0.017 0.000 0.749 103 L CB -1.700 40.428 42.059 0.115 0.000 0.893 103 L HN 0.326 nan 8.230 nan 0.000 0.432 104 L N 0.043 121.209 121.223 -0.096 0.000 1.989 104 L HA -0.179 4.160 4.340 -0.000 0.000 0.211 104 L C 2.408 179.153 176.870 -0.207 0.000 1.071 104 L CA 2.217 56.981 54.840 -0.127 0.000 0.749 104 L CB -0.852 41.153 42.059 -0.090 0.000 0.890 104 L HN 0.182 nan 8.230 nan 0.000 0.431 105 A N -0.860 121.828 122.820 -0.220 0.000 2.119 105 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 105 A C 2.214 179.312 177.584 -0.810 0.000 1.153 105 A CA 1.113 52.991 52.037 -0.266 0.000 0.692 105 A CB -0.943 18.080 19.000 0.037 0.000 0.799 105 A HN 0.582 nan 8.150 nan 0.000 0.458 106 A N -0.224 121.974 122.820 -1.036 0.000 2.238 106 A HA 0.453 4.773 4.320 -0.000 0.000 0.208 106 A C 1.350 178.552 177.584 -0.635 0.000 1.177 106 A CA 0.547 51.732 52.037 -1.420 0.000 0.804 106 A CB -0.828 17.656 19.000 -0.860 0.000 0.823 106 A HN 0.626 nan 8.150 nan 0.000 0.482 107 G N -0.428 108.110 108.800 -0.436 0.000 2.569 107 G HA2 0.383 4.343 3.960 -0.000 0.000 0.249 107 G HA3 0.383 4.343 3.960 -0.000 0.000 0.249 107 G C 0.131 174.902 174.900 -0.214 0.000 1.216 107 G CA -0.019 44.927 45.100 -0.257 0.000 0.845 107 G HN 0.197 nan 8.290 nan 0.000 0.568 108 T N 1.474 115.946 114.554 -0.138 0.000 2.849 108 T HA 0.025 4.375 4.350 -0.000 0.000 0.289 108 T C 0.682 175.310 174.700 -0.120 0.000 1.010 108 T CA 0.449 62.490 62.100 -0.098 0.000 1.161 108 T CB 0.193 69.022 68.868 -0.064 0.000 0.989 108 T HN 0.385 nan 8.240 nan 0.000 0.523 109 K N 2.240 122.583 120.400 -0.094 0.000 2.448 109 K HA 0.369 4.689 4.320 -0.000 0.000 0.278 109 K C 1.420 177.964 176.600 -0.092 0.000 1.009 109 K CA 1.102 57.329 56.287 -0.100 0.000 0.995 109 K CB 0.083 32.546 32.500 -0.063 0.000 0.917 109 K HN 0.866 nan 8.250 nan 0.000 0.481 110 G N 2.307 111.037 108.800 -0.117 0.000 2.176 110 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.253 110 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.253 110 G C 0.371 175.202 174.900 -0.115 0.000 0.979 110 G CA 0.430 45.496 45.100 -0.056 0.000 0.641 110 G HN 0.571 nan 8.290 nan 0.000 0.530 111 K N -0.578 119.676 120.400 -0.243 0.000 2.589 111 K HA 0.195 4.515 4.320 -0.000 0.000 0.198 111 K C 0.515 176.811 176.600 -0.507 0.000 1.114 111 K CA -0.413 55.670 56.287 -0.339 0.000 1.070 111 K CB 0.816 33.260 32.500 -0.092 0.000 0.860 111 K HN 0.265 nan 8.250 nan 0.000 0.536 112 R N 0.868 121.047 120.500 -0.534 0.000 2.207 112 R HA 0.327 4.667 4.340 -0.000 0.000 0.334 112 R C -1.000 174.983 176.300 -0.528 0.000 1.013 112 R CA -0.397 55.441 56.100 -0.436 0.000 0.858 112 R CB 0.582 30.712 30.300 -0.283 0.000 1.094 112 R HN -0.029 nan 8.270 nan 0.000 0.457 113 Y N 0.541 120.650 120.300 -0.319 0.000 2.549 113 Y HA 0.674 5.224 4.550 -0.000 0.000 0.339 113 Y C 0.145 175.996 175.900 -0.082 0.000 1.053 113 Y CA -1.063 56.921 58.100 -0.194 0.000 1.105 113 Y CB 2.139 40.408 38.460 -0.318 0.000 1.258 113 Y HN 0.558 nan 8.280 nan 0.000 0.478 114 A N 2.123 125.049 122.820 0.178 0.000 2.374 114 A HA 0.683 5.002 4.320 -0.000 0.000 0.305 114 A C -1.612 176.068 177.584 0.160 0.000 1.053 114 A CA -0.666 51.455 52.037 0.141 0.000 0.726 114 A CB 0.690 19.745 19.000 0.092 0.000 1.229 114 A HN 0.580 nan 8.150 nan 0.000 0.431 115 L N 2.913 124.232 121.223 0.161 0.000 2.467 115 L HA 0.290 4.629 4.340 -0.000 0.000 0.270 115 L C -1.309 175.604 176.870 0.072 0.000 1.205 115 L CA -1.093 53.828 54.840 0.135 0.000 0.828 115 L CB -0.021 42.133 42.059 0.157 0.000 1.101 115 L HN 0.489 nan 8.230 nan 0.000 0.479 116 P HA -0.115 nan 4.420 nan 0.000 0.218 116 P C 0.460 177.606 177.300 -0.255 0.000 1.149 116 P CA 1.496 64.494 63.100 -0.169 0.000 0.817 116 P CB 0.100 31.617 31.700 -0.304 0.000 0.785 117 H N -1.702 117.430 119.070 0.103 0.000 2.505 117 H HA 0.459 5.015 4.556 -0.000 0.000 0.289 117 H C 0.726 176.127 175.328 0.122 0.000 1.052 117 H CA -0.517 55.596 56.048 0.109 0.000 1.156 117 H CB -0.168 29.649 29.762 0.092 0.000 1.507 117 H HN 0.072 nan 8.280 nan 0.000 0.548 118 A N 1.206 124.134 122.820 0.180 0.000 2.448 118 A HA 0.392 4.711 4.320 -0.000 0.000 0.239 118 A C 0.231 177.926 177.584 0.185 0.000 1.080 118 A CA -0.045 52.089 52.037 0.163 0.000 0.779 118 A CB 0.306 19.383 19.000 0.129 0.000 1.026 118 A HN 0.496 nan 8.150 nan 0.000 0.499 119 R N 0.186 120.792 120.500 0.176 0.000 2.502 119 R HA 0.460 4.800 4.340 -0.000 0.000 0.298 119 R C -1.700 174.698 176.300 0.163 0.000 1.018 119 R CA -0.384 55.858 56.100 0.236 0.000 0.899 119 R CB 1.486 31.948 30.300 0.270 0.000 1.181 119 R HN 0.595 nan 8.270 nan 0.000 0.444 120 I N 4.172 124.831 120.570 0.148 0.000 2.331 120 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 120 I C -0.586 175.614 176.117 0.139 0.000 0.998 120 I CA -0.103 61.183 61.300 -0.023 0.000 1.267 120 I CB 1.183 38.960 38.000 -0.372 0.000 1.386 120 I HN 0.395 nan 8.210 nan 0.000 0.476 121 L N 6.859 128.131 121.223 0.082 0.000 2.362 121 L HA 0.566 4.905 4.340 -0.000 0.000 0.275 121 L C -0.452 176.494 176.870 0.126 0.000 0.998 121 L CA -0.356 54.590 54.840 0.177 0.000 0.820 121 L CB 1.539 43.688 42.059 0.151 0.000 1.270 121 L HN 0.499 nan 8.230 nan 0.000 0.415 122 M N 3.183 122.904 119.600 0.201 0.000 2.300 122 M HA 0.423 4.903 4.480 -0.000 0.000 0.348 122 M C -1.008 175.431 176.300 0.231 0.000 1.151 122 M CA -0.453 54.982 55.300 0.226 0.000 1.046 122 M CB 1.291 34.075 32.600 0.307 0.000 1.647 122 M HN 0.454 nan 8.290 nan 0.000 0.451 123 H N 2.258 121.431 119.070 0.171 0.000 2.851 123 H HA 0.294 4.850 4.556 -0.000 0.000 0.372 123 H C -1.115 174.319 175.328 0.176 0.000 1.158 123 H CA -0.544 55.593 56.048 0.148 0.000 1.159 123 H CB 1.749 31.575 29.762 0.107 0.000 1.757 123 H HN 0.510 nan 8.280 nan 0.000 0.546 124 Q N 4.652 124.795 119.800 0.572 0.000 2.244 124 Q HA 0.134 4.474 4.340 -0.000 0.000 0.276 124 Q C -1.810 174.294 176.000 0.173 0.000 1.122 124 Q CA -1.231 54.796 55.803 0.372 0.000 0.920 124 Q CB 0.517 29.454 28.738 0.331 0.000 1.186 124 Q HN 0.468 nan 8.270 nan 0.000 0.393 137 A N 1.035 123.853 122.820 -0.003 0.000 2.258 137 A HA 0.154 4.474 4.320 -0.000 0.000 0.206 137 A C 1.795 179.383 177.584 0.008 0.000 1.222 137 A CA 0.938 52.974 52.037 -0.002 0.000 0.822 137 A CB -1.033 17.967 19.000 0.001 0.000 0.804 137 A HN 0.743 nan 8.150 nan 0.000 0.483 138 I N -3.886 116.690 120.570 0.009 0.000 2.761 138 I HA -0.110 4.060 4.170 -0.000 0.000 0.261 138 I C 1.861 177.993 176.117 0.025 0.000 1.198 138 I CA 1.076 62.386 61.300 0.016 0.000 1.482 138 I CB -0.246 37.762 38.000 0.013 0.000 1.100 138 I HN 0.153 nan 8.210 nan 0.000 0.445 139 Q N 1.918 121.729 119.800 0.018 0.000 2.112 139 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 139 Q C 2.476 178.517 176.000 0.068 0.000 0.987 139 Q CA 2.742 58.562 55.803 0.028 0.000 0.858 139 Q CB -0.535 28.197 28.738 -0.010 0.000 0.905 139 Q HN 0.736 nan 8.270 nan 0.000 0.420 140 A N 0.767 123.617 122.820 0.050 0.000 1.917 140 A HA -0.306 4.013 4.320 -0.000 0.000 0.219 140 A C 1.866 179.527 177.584 0.128 0.000 1.182 140 A CA 1.952 54.045 52.037 0.094 0.000 0.633 140 A CB -0.577 18.454 19.000 0.052 0.000 0.819 140 A HN 0.496 nan 8.150 nan 0.000 0.448 141 E N -0.369 119.877 120.200 0.077 0.000 2.047 141 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 141 E C 2.304 178.936 176.600 0.054 0.000 0.987 141 E CA 1.313 57.746 56.400 0.056 0.000 0.799 141 E CB -0.302 29.419 29.700 0.035 0.000 0.752 141 E HN 0.745 nan 8.360 nan 0.000 0.449 142 Q N 0.152 119.990 119.800 0.064 0.000 2.050 142 Q HA -0.174 4.165 4.340 -0.000 0.000 0.202 142 Q C 2.094 178.135 176.000 0.067 0.000 0.980 142 Q CA 1.307 57.142 55.803 0.054 0.000 0.840 142 Q CB -0.273 28.500 28.738 0.058 0.000 0.898 142 Q HN 0.250 nan 8.270 nan 0.000 0.424 143 F N 0.978 120.905 119.950 -0.038 0.000 2.365 143 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 143 F C 2.016 177.779 175.800 -0.061 0.000 1.090 143 F CA 0.961 58.928 58.000 -0.054 0.000 1.408 143 F CB -0.065 38.906 39.000 -0.048 0.000 1.060 143 F HN -0.012 nan 8.300 nan 0.000 0.534 144 A N -0.137 122.683 122.820 0.001 0.000 1.930 144 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 144 A C 2.263 179.769 177.584 -0.129 0.000 1.176 144 A CA 1.591 53.590 52.037 -0.064 0.000 0.632 144 A CB -1.428 17.592 19.000 0.033 0.000 0.819 144 A HN 0.357 nan 8.150 nan 0.000 0.445 145 V N -2.351 117.507 119.914 -0.092 0.000 2.427 145 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 145 V C 2.033 178.040 176.094 -0.144 0.000 1.051 145 V CA 1.616 63.865 62.300 -0.085 0.000 1.048 145 V CB -0.753 31.043 31.823 -0.045 0.000 0.666 145 V HN 0.330 nan 8.190 nan 0.000 0.456 146 I N 0.534 120.977 120.570 -0.212 0.000 2.584 146 I HA -0.009 4.160 4.170 -0.000 0.000 0.255 146 I C 2.481 178.343 176.117 -0.426 0.000 1.145 146 I CA 1.507 62.646 61.300 -0.268 0.000 1.462 146 I CB -1.066 36.799 38.000 -0.225 0.000 1.102 146 I HN 0.449 nan 8.210 nan 0.000 0.433 147 K N 1.408 121.448 120.400 -0.600 0.000 2.032 147 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 147 K C 2.201 178.432 176.600 -0.614 0.000 1.048 147 K CA 1.737 57.571 56.287 -0.755 0.000 0.927 147 K CB -0.027 31.995 32.500 -0.797 0.000 0.712 147 K HN 0.089 nan 8.250 nan 0.000 0.441 148 K N 0.481 120.703 120.400 -0.297 0.000 2.057 148 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 148 K C 2.035 178.595 176.600 -0.067 0.000 1.049 148 K CA 1.889 58.133 56.287 -0.071 0.000 0.931 148 K CB -0.037 32.448 32.500 -0.024 0.000 0.714 148 K HN 0.104 nan 8.250 nan 0.000 0.440 149 E N 0.758 120.875 120.200 -0.138 0.000 2.107 149 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 149 E C 1.938 178.463 176.600 -0.125 0.000 0.982 149 E CA 1.148 57.489 56.400 -0.099 0.000 0.809 149 E CB -0.142 29.505 29.700 -0.089 0.000 0.756 149 E HN 0.345 nan 8.360 nan 0.000 0.459 150 M N -0.518 118.922 119.600 -0.266 0.000 2.067 150 M HA -0.156 4.323 4.480 -0.000 0.000 0.260 150 M C 1.398 177.672 176.300 -0.043 0.000 1.069 150 M CA 1.548 56.635 55.300 -0.355 0.000 1.117 150 M CB -0.294 31.922 32.600 -0.641 0.000 1.334 150 M HN 0.141 nan 8.290 nan 0.000 0.407 151 F N 0.718 120.625 119.950 -0.072 0.000 2.115 151 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 151 F C 2.777 178.563 175.800 -0.024 0.000 1.092 151 F CA 1.857 59.850 58.000 -0.011 0.000 1.245 151 F CB -1.351 37.635 39.000 -0.023 0.000 0.995 151 F HN 0.289 nan 8.300 nan 0.000 0.481 152 R N 0.450 121.030 120.500 0.133 0.000 2.080 152 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 152 R C 2.296 178.540 176.300 -0.093 0.000 1.137 152 R CA 1.705 57.813 56.100 0.013 0.000 0.943 152 R CB -0.649 29.644 30.300 -0.013 0.000 0.846 152 R HN 0.290 nan 8.270 nan 0.000 0.431 153 L N 0.412 121.554 121.223 -0.135 0.000 2.141 153 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 153 L C 2.334 178.764 176.870 -0.733 0.000 1.094 153 L CA 1.421 55.967 54.840 -0.491 0.000 0.763 153 L CB -0.514 41.310 42.059 -0.392 0.000 0.908 153 L HN 0.414 nan 8.230 nan 0.000 0.437 154 N N -0.404 118.269 118.700 -0.044 0.000 2.120 154 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 154 N C 1.925 177.451 175.510 0.027 0.000 1.024 154 N CA 0.933 54.082 53.050 0.164 0.000 0.852 154 N CB 0.048 38.815 38.487 0.466 0.000 1.003 154 N HN 0.330 nan 8.380 nan 0.000 0.424 155 A N 1.365 124.172 122.820 -0.022 0.000 1.851 155 A HA -0.225 4.094 4.320 -0.000 0.000 0.216 155 A C 2.032 179.528 177.584 -0.147 0.000 1.195 155 A CA 1.478 53.469 52.037 -0.077 0.000 0.622 155 A CB -0.860 18.103 19.000 -0.063 0.000 0.831 155 A HN 0.452 nan 8.150 nan 0.000 0.444 156 E N -1.033 119.032 120.200 -0.224 0.000 2.130 156 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 156 E C 1.690 178.198 176.600 -0.154 0.000 0.998 156 E CA 1.450 57.712 56.400 -0.231 0.000 0.806 156 E CB -0.233 29.281 29.700 -0.310 0.000 0.738 156 E HN 0.554 nan 8.360 nan 0.000 0.459 157 F N 0.667 120.549 119.950 -0.114 0.000 2.186 157 F HA -0.110 4.417 4.527 -0.001 0.000 0.299 157 F C 2.783 178.480 175.800 -0.172 0.000 1.090 157 F CA 1.699 59.611 58.000 -0.146 0.000 1.307 157 F CB -1.022 37.864 39.000 -0.190 0.000 1.019 157 F HN 0.154 nan 8.300 nan 0.000 0.489 158 T N -4.106 110.428 114.554 -0.035 0.000 2.983 158 T HA 0.414 4.763 4.350 -0.000 0.000 0.250 158 T C 1.894 176.437 174.700 -0.261 0.000 1.037 158 T CA 0.852 62.806 62.100 -0.242 0.000 1.142 158 T CB -0.143 68.456 68.868 -0.449 0.000 0.876 158 T HN 0.363 nan 8.240 nan 0.000 0.455 159 G N 0.870 109.541 108.800 -0.215 0.000 2.184 159 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.206 159 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.206 159 G C -0.096 174.665 174.900 -0.232 0.000 0.995 159 G CA -0.316 44.665 45.100 -0.198 0.000 0.651 159 G HN 0.595 nan 8.290 nan 0.000 0.511 160 Q N 0.631 120.255 119.800 -0.293 0.000 2.306 160 Q HA 0.480 4.820 4.340 -0.000 0.000 0.241 160 Q C -2.434 173.472 176.000 -0.156 0.000 0.948 160 Q CA -1.542 54.099 55.803 -0.270 0.000 0.886 160 Q CB 1.131 29.645 28.738 -0.372 0.000 1.227 160 Q HN 0.281 nan 8.270 nan 0.000 0.457 161 P HA 0.199 nan 4.420 nan 0.000 0.282 161 P C 0.659 177.912 177.300 -0.078 0.000 1.249 161 P CA -0.424 62.624 63.100 -0.086 0.000 0.806 161 P CB 0.658 32.315 31.700 -0.072 0.000 0.984 162 I N 1.348 121.875 120.570 -0.071 0.000 2.191 162 I HA -0.370 3.800 4.170 -0.000 0.000 0.248 162 I C 1.824 177.859 176.117 -0.136 0.000 1.061 162 I CA 2.021 63.272 61.300 -0.081 0.000 1.329 162 I CB -0.355 37.615 38.000 -0.049 0.000 1.024 162 I HN 0.456 nan 8.210 nan 0.000 0.423 163 E N -0.685 119.454 120.200 -0.102 0.000 2.106 163 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 163 E C 2.210 178.750 176.600 -0.100 0.000 0.984 163 E CA 0.773 57.110 56.400 -0.105 0.000 0.806 163 E CB -0.191 29.471 29.700 -0.063 0.000 0.750 163 E HN 0.278 nan 8.360 nan 0.000 0.458 164 R N 0.558 121.022 120.500 -0.061 0.000 2.081 164 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 164 R C 1.898 178.210 176.300 0.020 0.000 1.131 164 R CA 1.040 57.141 56.100 0.002 0.000 0.960 164 R CB -0.322 29.993 30.300 0.024 0.000 0.856 164 R HN 0.121 nan 8.270 nan 0.000 0.436 165 I N 1.208 121.751 120.570 -0.045 0.000 2.163 165 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 165 I C 1.924 177.858 176.117 -0.305 0.000 1.085 165 I CA 1.634 62.891 61.300 -0.073 0.000 1.347 165 I CB -1.153 36.797 38.000 -0.083 0.000 1.044 165 I HN 0.353 nan 8.210 nan 0.000 0.408 166 E N 1.263 121.136 120.200 -0.544 0.000 2.007 166 E HA -0.199 4.150 4.350 -0.000 0.000 0.194 166 E C 2.323 178.819 176.600 -0.174 0.000 0.999 166 E CA 1.589 57.649 56.400 -0.566 0.000 0.811 166 E CB -0.231 29.204 29.700 -0.441 0.000 0.762 166 E HN 0.474 nan 8.360 nan 0.000 0.450 167 A N 1.856 124.619 122.820 -0.095 0.000 1.933 167 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 167 A C 1.776 179.370 177.584 0.018 0.000 1.175 167 A CA 1.781 53.805 52.037 -0.021 0.000 0.628 167 A CB -0.375 18.617 19.000 -0.013 0.000 0.814 167 A HN 0.096 nan 8.150 nan 0.000 0.444 168 D N -0.381 120.043 120.400 0.040 0.000 2.178 168 D HA -0.040 4.600 4.640 -0.000 0.000 0.202 168 D C 2.219 178.590 176.300 0.118 0.000 0.974 168 D CA 1.323 55.375 54.000 0.087 0.000 0.841 168 D CB -0.157 40.740 40.800 0.161 0.000 0.953 168 D HN 0.371 nan 8.370 nan 0.000 0.478 169 S N 0.433 116.212 115.700 0.131 0.000 2.383 169 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 169 S C 1.488 176.182 174.600 0.157 0.000 1.026 169 S CA 0.858 59.178 58.200 0.199 0.000 0.981 169 S CB -0.089 63.300 63.200 0.316 0.000 0.818 169 S HN 0.186 nan 8.310 nan 0.000 0.472 170 D N 1.549 122.016 120.400 0.112 0.000 2.144 170 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 170 D C 1.898 178.237 176.300 0.065 0.000 0.984 170 D CA 0.826 54.886 54.000 0.099 0.000 0.834 170 D CB -0.004 40.836 40.800 0.068 0.000 0.955 170 D HN 0.525 nan 8.370 nan 0.000 0.465 171 R N -0.315 120.209 120.500 0.041 0.000 2.427 171 R HA 0.162 4.502 4.340 -0.000 0.000 0.262 171 R C -0.438 175.862 176.300 -0.000 0.000 0.943 171 R CA -0.157 55.954 56.100 0.018 0.000 1.081 171 R CB 0.009 30.317 30.300 0.013 0.000 1.166 171 R HN -0.193 nan 8.270 nan 0.000 0.534 172 D N 2.056 122.448 120.400 -0.013 0.000 3.082 172 D HA -0.167 4.473 4.640 -0.000 0.000 0.234 172 D C -0.916 175.404 176.300 0.033 0.000 1.159 172 D CA 0.886 54.852 54.000 -0.058 0.000 0.875 172 D CB -0.151 40.531 40.800 -0.198 0.000 0.946 172 D HN 0.471 nan 8.370 nan 0.000 0.411 173 R N 1.850 122.387 120.500 0.062 0.000 2.298 173 R HA 0.288 4.628 4.340 -0.000 0.000 0.310 173 R C 0.432 176.782 176.300 0.084 0.000 1.068 173 R CA -0.589 55.507 56.100 -0.007 0.000 0.957 173 R CB 0.615 30.850 30.300 -0.108 0.000 1.003 173 R HN 0.344 nan 8.270 nan 0.000 0.454 174 W N 5.194 126.371 121.300 -0.206 0.000 2.578 174 W HA 0.529 5.189 4.660 -0.000 0.000 0.353 174 W C -1.915 174.424 176.519 -0.300 0.000 1.088 174 W CA -1.341 55.954 57.345 -0.085 0.000 1.235 174 W CB 0.357 29.792 29.460 -0.042 0.000 1.362 174 W HN 0.394 nan 8.180 nan 0.000 0.592 175 F N 1.199 121.090 119.950 -0.099 0.000 2.578 175 F HA 0.345 4.872 4.527 -0.001 0.000 0.311 175 F C 0.879 176.600 175.800 -0.133 0.000 1.094 175 F CA -0.844 57.007 58.000 -0.248 0.000 0.923 175 F CB 2.298 41.264 39.000 -0.057 0.000 1.230 175 F HN 0.370 nan 8.300 nan 0.000 0.450 176 T N -0.860 113.667 114.554 -0.046 0.000 2.816 176 T HA 0.502 4.851 4.350 -0.000 0.000 0.282 176 T C 1.175 175.955 174.700 0.132 0.000 0.993 176 T CA -0.146 61.995 62.100 0.068 0.000 0.994 176 T CB 1.452 70.316 68.868 -0.007 0.000 1.025 176 T HN 0.729 nan 8.240 nan 0.000 0.529 177 A N 1.380 124.266 122.820 0.111 0.000 1.859 177 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 177 A C 2.714 180.350 177.584 0.085 0.000 1.198 177 A CA 2.586 54.679 52.037 0.093 0.000 0.629 177 A CB -1.737 17.299 19.000 0.059 0.000 0.830 177 A HN 1.356 nan 8.150 nan 0.000 0.446 178 A N -0.457 122.398 122.820 0.059 0.000 1.869 178 A HA -0.291 4.028 4.320 -0.000 0.000 0.218 178 A C 1.915 179.550 177.584 0.084 0.000 1.203 178 A CA 2.151 54.218 52.037 0.050 0.000 0.638 178 A CB -0.889 18.127 19.000 0.026 0.000 0.831 178 A HN 0.661 nan 8.150 nan 0.000 0.450 179 E N -0.679 119.585 120.200 0.107 0.000 2.130 179 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 179 E C 2.264 179.074 176.600 0.351 0.000 0.998 179 E CA 1.202 57.725 56.400 0.206 0.000 0.806 179 E CB -0.284 29.506 29.700 0.150 0.000 0.738 179 E HN 0.655 nan 8.360 nan 0.000 0.459 180 A N 0.803 123.800 122.820 0.295 0.000 1.897 180 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 180 A C 2.122 179.802 177.584 0.160 0.000 1.181 180 A CA 0.824 53.015 52.037 0.257 0.000 0.620 180 A CB -0.504 18.632 19.000 0.226 0.000 0.821 180 A HN 0.247 nan 8.150 nan 0.000 0.443 181 L N 1.056 122.335 121.223 0.094 0.000 2.013 181 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 181 L C 2.317 179.175 176.870 -0.020 0.000 1.073 181 L CA 3.079 57.925 54.840 0.011 0.000 0.753 181 L CB -0.813 41.243 42.059 -0.005 0.000 0.890 181 L HN 0.666 nan 8.230 nan 0.000 0.432 182 E N -2.241 117.974 120.200 0.026 0.000 2.274 182 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 182 E C 2.035 178.635 176.600 0.001 0.000 0.996 182 E CA 1.314 57.718 56.400 0.008 0.000 0.840 182 E CB -0.793 28.929 29.700 0.036 0.000 0.772 182 E HN 0.654 nan 8.360 nan 0.000 0.491 183 Y N 0.221 120.447 120.300 -0.123 0.000 2.475 183 Y HA 0.216 4.766 4.550 -0.000 0.000 0.289 183 Y C 1.462 177.070 175.900 -0.486 0.000 1.121 183 Y CA 1.257 59.202 58.100 -0.258 0.000 1.257 183 Y CB 0.736 39.042 38.460 -0.257 0.000 1.026 183 Y HN 0.220 nan 8.280 nan 0.000 0.555 184 G N -1.821 106.756 108.800 -0.371 0.000 2.205 184 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.180 184 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.180 184 G C 0.713 175.432 174.900 -0.301 0.000 1.004 184 G CA 0.132 45.006 45.100 -0.377 0.000 0.670 184 G HN 0.300 nan 8.290 nan 0.000 0.496 185 F N 1.113 121.006 119.950 -0.096 0.000 2.186 185 F HA 0.307 4.834 4.527 -0.000 0.000 0.299 185 F C 1.779 177.491 175.800 -0.148 0.000 1.090 185 F CA 1.448 59.379 58.000 -0.115 0.000 1.307 185 F CB -0.362 38.558 39.000 -0.134 0.000 1.019 185 F HN 0.386 nan 8.300 nan 0.000 0.489 186 V N -3.686 116.249 119.914 0.034 0.000 3.046 186 V HA 0.459 4.579 4.120 -0.000 0.000 0.316 186 V C 0.002 175.992 176.094 -0.173 0.000 1.104 186 V CA -0.870 61.382 62.300 -0.080 0.000 1.006 186 V CB 2.042 33.841 31.823 -0.039 0.000 1.058 186 V HN -0.030 nan 8.190 nan 0.000 0.440 187 D N -0.693 119.538 120.400 -0.282 0.000 2.388 187 D HA 0.200 4.840 4.640 -0.000 0.000 0.208 187 D C -0.309 175.551 176.300 -0.733 0.000 1.035 187 D CA 0.899 54.614 54.000 -0.475 0.000 0.875 187 D CB 0.509 41.011 40.800 -0.497 0.000 0.984 187 D HN 0.814 nan 8.370 nan 0.000 0.508 188 H N -0.786 118.161 119.070 -0.205 0.000 3.029 188 H HA 0.424 4.980 4.556 -0.000 0.000 0.358 188 H C -0.821 174.526 175.328 0.033 0.000 1.129 188 H CA -0.508 55.491 56.048 -0.082 0.000 1.230 188 H CB 2.070 31.778 29.762 -0.089 0.000 1.827 188 H HN -0.200 nan 8.280 nan 0.000 0.530 189 I N 3.845 124.520 120.570 0.175 0.000 2.336 189 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 189 I C -0.358 175.873 176.117 0.189 0.000 0.991 189 I CA -0.821 60.574 61.300 0.158 0.000 1.227 189 I CB 0.782 38.833 38.000 0.084 0.000 1.366 189 I HN 0.399 nan 8.210 nan 0.000 0.466 190 I N 3.525 124.214 120.570 0.198 0.000 2.437 190 I HA 0.746 4.916 4.170 -0.000 0.000 0.298 190 I C 0.028 176.202 176.117 0.095 0.000 0.984 190 I CA 0.123 61.515 61.300 0.152 0.000 1.214 190 I CB 1.571 39.654 38.000 0.137 0.000 1.365 190 I HN 0.444 nan 8.210 nan 0.000 0.469 191 T N 0.000 114.597 114.554 0.072 0.000 3.816 191 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 191 T CA 0.000 62.132 62.100 0.053 0.000 1.349 191 T CB 0.000 68.894 68.868 0.043 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658