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 2hw5_1_F DATA FIRST_RESID 31 DATA SEQUENCE ANFEYIIAEK RGKNNTVGLI QLNRPKALNA LCDGLIDELN QALKIFEEDP DATA SEQUENCE AVGAIVLTGG DKAFAAGADI KEMQNLSFQD CYSSKFLKHW DHLTQVKKPV DATA SEQUENCE IAAVNGYAFG GGCELAMMCD IIYAGEKAQF AQPEILIGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KICPVETLVE EAIQCAEKIA DATA SEQUENCE SNSKIVVAMA KESVNAAFEM TLTEGSKLEK KLFYSTFATD DRKEGMTAFV DATA SEQUENCE EKRKANFKDQ 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.084 177.584 -0.834 0.000 1.274 31 A CA 0.000 51.671 52.037 -0.609 0.000 0.836 31 A CB 0.000 18.683 19.000 -0.528 0.000 0.831 32 N N 1.124 119.538 118.700 -0.476 0.000 2.406 32 N HA 0.357 5.097 4.740 0.000 0.000 0.269 32 N C -0.914 174.408 175.510 -0.313 0.000 1.210 32 N CA 0.303 53.158 53.050 -0.324 0.000 0.966 32 N CB -0.886 37.496 38.487 -0.174 0.000 1.293 32 N HN 0.365 nan 8.380 nan 0.000 0.491 33 F N 0.954 120.865 119.950 -0.066 0.000 2.410 33 F HA 0.154 4.681 4.527 0.000 0.000 0.334 33 F C 1.940 177.673 175.800 -0.112 0.000 1.134 33 F CA -0.277 57.681 58.000 -0.071 0.000 1.227 33 F CB 0.859 39.829 39.000 -0.050 0.000 1.194 33 F HN 0.520 nan 8.300 nan 0.000 0.571 34 E N -0.093 120.119 120.200 0.021 0.000 2.434 34 E HA -0.009 4.341 4.350 0.000 0.000 0.207 34 E C 0.576 176.964 176.600 -0.353 0.000 0.929 34 E CA 0.404 56.663 56.400 -0.234 0.000 1.001 34 E CB -0.129 29.319 29.700 -0.420 0.000 1.016 34 E HN 0.654 nan 8.360 nan 0.000 0.502 35 Y N 1.889 122.213 120.300 0.040 0.000 2.481 35 Y HA 0.371 4.921 4.550 0.000 0.000 0.258 35 Y C 1.255 177.116 175.900 -0.064 0.000 1.103 35 Y CA -0.330 57.757 58.100 -0.022 0.000 1.287 35 Y CB 0.569 39.002 38.460 -0.045 0.000 1.108 35 Y HN 0.135 nan 8.280 nan 0.000 0.529 36 I N -2.843 117.751 120.570 0.040 0.000 3.174 36 I HA 0.603 4.773 4.170 0.000 0.000 0.313 36 I C -1.261 174.825 176.117 -0.051 0.000 1.155 36 I CA -1.417 59.838 61.300 -0.075 0.000 0.977 36 I CB 2.816 40.674 38.000 -0.236 0.000 1.248 36 I HN -0.288 nan 8.210 nan 0.000 0.453 37 I N 2.607 123.141 120.570 -0.060 0.000 2.433 37 I HA 0.719 4.889 4.170 0.000 0.000 0.292 37 I C -0.325 175.786 176.117 -0.011 0.000 1.001 37 I CA -0.617 60.686 61.300 0.004 0.000 1.119 37 I CB 1.982 39.994 38.000 0.021 0.000 1.289 37 I HN 0.791 nan 8.210 nan 0.000 0.438 38 A N 4.527 127.383 122.820 0.060 0.000 2.357 38 A HA 0.901 5.221 4.320 0.000 0.000 0.295 38 A C -0.518 177.216 177.584 0.249 0.000 1.121 38 A CA -0.251 51.859 52.037 0.122 0.000 0.742 38 A CB 1.190 20.146 19.000 -0.073 0.000 1.181 38 A HN 0.804 nan 8.150 nan 0.000 0.454 39 E N 1.672 122.083 120.200 0.352 0.000 2.412 39 E HA 0.659 5.009 4.350 0.000 0.000 0.279 39 E C -1.225 175.494 176.600 0.198 0.000 0.984 39 E CA -0.926 55.630 56.400 0.259 0.000 0.788 39 E CB 0.977 30.753 29.700 0.127 0.000 1.277 39 E HN 0.736 nan 8.360 nan 0.000 0.455 40 K N 1.153 121.630 120.400 0.129 0.000 2.143 40 K HA 0.754 5.074 4.320 0.000 0.000 0.272 40 K C -0.262 176.323 176.600 -0.025 0.000 1.001 40 K CA -0.760 55.527 56.287 0.000 0.000 0.915 40 K CB 1.098 33.627 32.500 0.048 0.000 1.047 40 K HN 0.388 nan 8.250 nan 0.000 0.458 41 R N 0.231 120.687 120.500 -0.073 0.000 2.795 41 R HA 0.572 4.912 4.340 0.000 0.000 0.268 41 R C -0.381 175.887 176.300 -0.054 0.000 1.041 41 R CA -0.516 55.552 56.100 -0.053 0.000 0.927 41 R CB 1.646 31.911 30.300 -0.059 0.000 1.235 41 R HN 0.875 nan 8.270 nan 0.000 0.463 42 G N -0.355 108.423 108.800 -0.037 0.000 2.757 42 G HA2 0.013 3.973 3.960 0.000 0.000 0.638 42 G HA3 0.013 3.973 3.960 0.000 0.000 0.638 42 G C -0.642 174.247 174.900 -0.017 0.000 1.344 42 G CA -0.178 44.905 45.100 -0.029 0.000 0.855 42 G HN 0.750 nan 8.290 nan 0.000 0.537 43 K N 0.370 120.764 120.400 -0.011 0.000 2.350 43 K HA 0.593 4.913 4.320 0.000 0.000 0.279 43 K C 1.293 177.890 176.600 -0.005 0.000 1.027 43 K CA 0.626 56.910 56.287 -0.005 0.000 0.969 43 K CB -0.128 32.371 32.500 -0.001 0.000 0.954 43 K HN 1.860 nan 8.250 nan 0.000 0.474 44 N N 0.820 119.519 118.700 -0.002 0.000 2.753 44 N HA -0.232 4.508 4.740 0.000 0.000 0.251 44 N C -0.517 174.991 175.510 -0.004 0.000 1.097 44 N CA 1.253 54.303 53.050 0.000 0.000 0.786 44 N CB -1.719 36.770 38.487 0.004 0.000 1.137 44 N HN 0.981 nan 8.380 nan 0.000 0.566 45 N N -1.406 117.287 118.700 -0.011 0.000 2.714 45 N HA -0.237 4.503 4.740 0.000 0.000 0.252 45 N C 0.588 176.077 175.510 -0.034 0.000 1.014 45 N CA 1.079 54.117 53.050 -0.019 0.000 0.735 45 N CB -0.978 37.508 38.487 -0.000 0.000 0.924 45 N HN 0.615 nan 8.380 nan 0.000 0.540 46 T N -4.590 109.937 114.554 -0.045 0.000 3.086 46 T HA 0.288 4.638 4.350 0.000 0.000 0.250 46 T C 0.416 175.055 174.700 -0.102 0.000 1.074 46 T CA -0.138 61.930 62.100 -0.053 0.000 0.988 46 T CB 0.559 69.409 68.868 -0.032 0.000 0.988 46 T HN 0.038 nan 8.240 nan 0.000 0.530 47 V N 1.325 121.154 119.914 -0.141 0.000 2.495 47 V HA 0.748 4.868 4.120 0.000 0.000 0.298 47 V C 0.791 176.652 176.094 -0.388 0.000 1.031 47 V CA -1.127 61.043 62.300 -0.217 0.000 0.871 47 V CB 1.492 33.215 31.823 -0.167 0.000 0.988 47 V HN 0.464 nan 8.190 nan 0.000 0.432 48 G N 3.437 111.845 108.800 -0.654 0.000 2.370 48 G HA2 0.532 4.492 3.960 0.000 0.000 0.272 48 G HA3 0.532 4.492 3.960 0.000 0.000 0.272 48 G C -1.109 173.374 174.900 -0.696 0.000 1.208 48 G CA -0.197 44.054 45.100 -1.416 0.000 0.856 48 G HN 0.538 nan 8.290 nan 0.000 0.500 49 L N 3.435 124.408 121.223 -0.417 0.000 2.349 49 L HA 0.647 4.987 4.340 0.000 0.000 0.278 49 L C -0.646 176.285 176.870 0.102 0.000 0.996 49 L CA -0.951 53.832 54.840 -0.095 0.000 0.825 49 L CB 1.463 43.489 42.059 -0.056 0.000 1.243 49 L HN 0.447 nan 8.230 nan 0.000 0.412 50 I N 4.576 125.198 120.570 0.086 0.000 2.362 50 I HA 0.431 4.601 4.170 0.000 0.000 0.289 50 I C -0.506 175.601 176.117 -0.016 0.000 0.994 50 I CA -0.518 60.815 61.300 0.055 0.000 1.158 50 I CB 1.767 39.785 38.000 0.031 0.000 1.315 50 I HN 0.624 nan 8.210 nan 0.000 0.451 51 Q N 6.863 126.638 119.800 -0.041 0.000 2.333 51 Q HA 0.509 4.849 4.340 0.000 0.000 0.268 51 Q C -1.336 174.605 176.000 -0.098 0.000 1.007 51 Q CA -0.752 55.016 55.803 -0.057 0.000 0.810 51 Q CB 1.700 30.422 28.738 -0.027 0.000 1.264 51 Q HN 0.630 nan 8.270 nan 0.000 0.452 52 L N 3.825 124.961 121.223 -0.146 0.000 2.418 52 L HA 0.217 4.557 4.340 0.000 0.000 0.274 52 L C 0.144 176.957 176.870 -0.095 0.000 1.135 52 L CA -0.120 54.625 54.840 -0.159 0.000 0.870 52 L CB 0.171 42.074 42.059 -0.260 0.000 1.154 52 L HN 0.637 nan 8.230 nan 0.000 0.462 53 N N 3.227 121.899 118.700 -0.047 0.000 2.818 53 N HA 0.172 4.912 4.740 0.000 0.000 0.301 53 N C -0.289 175.233 175.510 0.020 0.000 1.821 53 N CA -0.261 52.779 53.050 -0.016 0.000 0.930 53 N CB 0.312 38.793 38.487 -0.010 0.000 1.263 53 N HN 0.469 nan 8.380 nan 0.000 0.487 54 R N 1.271 121.781 120.500 0.017 0.000 2.782 54 R HA 0.319 4.659 4.340 0.000 0.000 0.293 54 R C -1.762 174.550 176.300 0.020 0.000 1.333 54 R CA -1.381 54.749 56.100 0.051 0.000 1.479 54 R CB 0.585 30.933 30.300 0.079 0.000 1.306 54 R HN 0.181 nan 8.270 nan 0.000 0.654 55 P HA -0.188 nan 4.420 nan 0.000 0.218 55 P C 1.175 178.486 177.300 0.019 0.000 1.149 55 P CA 1.454 64.557 63.100 0.005 0.000 0.817 55 P CB 0.292 31.993 31.700 0.001 0.000 0.785 56 K N 0.621 121.036 120.400 0.026 0.000 2.097 56 K HA 0.031 4.351 4.320 0.000 0.000 0.206 56 K C 2.136 178.759 176.600 0.038 0.000 1.049 56 K CA 1.773 58.079 56.287 0.032 0.000 0.933 56 K CB -1.609 30.912 32.500 0.034 0.000 0.717 56 K HN 0.297 nan 8.250 nan 0.000 0.442 57 A N -0.272 122.571 122.820 0.039 0.000 2.415 57 A HA 0.533 4.853 4.320 0.000 0.000 0.248 57 A C 0.655 178.261 177.584 0.036 0.000 1.299 57 A CA 0.082 52.142 52.037 0.039 0.000 0.899 57 A CB -0.530 18.492 19.000 0.037 0.000 0.997 57 A HN 0.663 nan 8.150 nan 0.000 0.506 58 L N -0.383 120.861 121.223 0.035 0.000 3.713 58 L HA -0.259 4.081 4.340 0.000 0.000 0.499 58 L C -0.146 176.724 176.870 -0.001 0.000 1.281 58 L CA 0.104 54.966 54.840 0.036 0.000 0.796 58 L CB -2.193 39.918 42.059 0.088 0.000 1.535 58 L HN 0.588 nan 8.230 nan 0.000 0.851 59 N N -1.749 116.933 118.700 -0.030 0.000 2.693 59 N HA -0.211 4.529 4.740 0.000 0.000 0.250 59 N C 0.719 176.178 175.510 -0.085 0.000 1.033 59 N CA 1.384 54.386 53.050 -0.080 0.000 0.747 59 N CB -0.470 37.927 38.487 -0.150 0.000 0.964 59 N HN 0.772 nan 8.380 nan 0.000 0.540 60 A N 0.002 122.802 122.820 -0.034 0.000 2.511 60 A HA 0.312 4.632 4.320 0.000 0.000 0.242 60 A C 0.748 178.294 177.584 -0.064 0.000 1.069 60 A CA -0.103 51.926 52.037 -0.014 0.000 0.763 60 A CB 0.299 19.315 19.000 0.026 0.000 1.001 60 A HN 0.356 nan 8.150 nan 0.000 0.498 61 L N 3.093 124.285 121.223 -0.053 0.000 2.278 61 L HA 0.329 4.669 4.340 0.000 0.000 0.287 61 L C 0.391 177.222 176.870 -0.065 0.000 1.072 61 L CA -0.571 54.163 54.840 -0.177 0.000 0.819 61 L CB -0.117 41.755 42.059 -0.312 0.000 1.176 61 L HN 0.921 nan 8.230 nan 0.000 0.435 62 C N -0.233 118.963 119.300 -0.172 0.000 2.668 62 C HA 0.491 4.951 4.460 0.000 0.000 0.355 62 C C 1.448 176.366 174.990 -0.120 0.000 1.277 62 C CA -0.749 58.230 59.018 -0.064 0.000 1.787 62 C CB 1.812 29.469 27.740 -0.138 0.000 2.233 62 C HN 0.773 nan 8.230 nan 0.000 0.495 63 D N 1.030 121.447 120.400 0.029 0.000 2.116 63 D HA -0.010 4.630 4.640 0.000 0.000 0.193 63 D C 2.269 178.516 176.300 -0.090 0.000 0.998 63 D CA 2.414 56.445 54.000 0.052 0.000 0.836 63 D CB -0.818 40.058 40.800 0.127 0.000 0.951 63 D HN 0.943 nan 8.370 nan 0.000 0.449 64 G N 0.494 109.182 108.800 -0.187 0.000 2.442 64 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 64 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 64 G C 1.584 176.257 174.900 -0.379 0.000 1.141 64 G CA 0.755 45.710 45.100 -0.242 0.000 0.763 64 G HN 0.254 nan 8.290 nan 0.000 0.554 65 L N 0.563 121.418 121.223 -0.612 0.000 2.044 65 L HA 0.127 4.467 4.340 0.000 0.000 0.205 65 L C 2.574 179.272 176.870 -0.287 0.000 1.075 65 L CA 1.134 55.724 54.840 -0.416 0.000 0.747 65 L CB -0.353 41.445 42.059 -0.435 0.000 0.903 65 L HN 0.070 nan 8.230 nan 0.000 0.435 66 I N -0.011 120.337 120.570 -0.370 0.000 2.163 66 I HA -0.292 3.878 4.170 0.000 0.000 0.243 66 I C 2.315 178.319 176.117 -0.188 0.000 1.085 66 I CA 1.669 62.732 61.300 -0.395 0.000 1.347 66 I CB -1.382 36.222 38.000 -0.661 0.000 1.044 66 I HN 0.368 nan 8.210 nan 0.000 0.408 67 D N 0.893 121.235 120.400 -0.097 0.000 2.149 67 D HA -0.228 4.412 4.640 0.000 0.000 0.194 67 D C 2.160 178.462 176.300 0.004 0.000 1.001 67 D CA 1.582 55.575 54.000 -0.012 0.000 0.849 67 D CB 0.103 40.926 40.800 0.039 0.000 0.939 67 D HN 0.400 nan 8.370 nan 0.000 0.449 68 E N -0.831 119.379 120.200 0.017 0.000 2.112 68 E HA -0.100 4.251 4.350 0.000 0.000 0.190 68 E C 2.089 178.580 176.600 -0.181 0.000 0.979 68 E CA 0.188 56.617 56.400 0.049 0.000 0.814 68 E CB -0.094 29.691 29.700 0.142 0.000 0.762 68 E HN 0.231 nan 8.360 nan 0.000 0.460 69 L N 2.111 123.210 121.223 -0.206 0.000 2.043 69 L HA -0.213 4.127 4.340 0.000 0.000 0.212 69 L C 1.562 178.343 176.870 -0.148 0.000 1.075 69 L CA 1.780 56.487 54.840 -0.222 0.000 0.752 69 L CB -0.494 41.440 42.059 -0.209 0.000 0.891 69 L HN 0.010 nan 8.230 nan 0.000 0.432 70 N N -0.488 118.157 118.700 -0.091 0.000 2.244 70 N HA -0.178 4.562 4.740 0.000 0.000 0.183 70 N C 1.848 177.304 175.510 -0.090 0.000 1.016 70 N CA 1.359 54.375 53.050 -0.057 0.000 0.866 70 N CB -0.250 38.240 38.487 0.005 0.000 0.980 70 N HN 0.581 nan 8.380 nan 0.000 0.430 71 Q N 0.172 119.944 119.800 -0.047 0.000 2.119 71 Q HA 0.083 4.423 4.340 0.000 0.000 0.201 71 Q C 1.989 177.973 176.000 -0.027 0.000 0.972 71 Q CA 1.397 57.205 55.803 0.009 0.000 0.847 71 Q CB -0.063 28.779 28.738 0.172 0.000 0.903 71 Q HN 0.395 nan 8.270 nan 0.000 0.433 72 A N 0.446 123.185 122.820 -0.135 0.000 1.968 72 A HA -0.102 4.218 4.320 0.000 0.000 0.217 72 A C 1.986 179.411 177.584 -0.265 0.000 1.169 72 A CA 0.832 52.685 52.037 -0.307 0.000 0.638 72 A CB -0.456 18.249 19.000 -0.492 0.000 0.812 72 A HN 0.261 nan 8.150 nan 0.000 0.446 73 L N -0.605 120.556 121.223 -0.103 0.000 2.027 73 L HA -0.179 4.161 4.340 0.000 0.000 0.206 73 L C 2.757 179.618 176.870 -0.015 0.000 1.074 73 L CA 1.711 56.552 54.840 0.003 0.000 0.745 73 L CB -0.647 41.418 42.059 0.010 0.000 0.898 73 L HN 0.388 nan 8.230 nan 0.000 0.433 74 K N 0.711 121.071 120.400 -0.067 0.000 2.044 74 K HA -0.201 4.119 4.320 0.000 0.000 0.210 74 K C 1.855 178.423 176.600 -0.053 0.000 1.049 74 K CA 1.711 57.958 56.287 -0.067 0.000 0.927 74 K CB -0.635 31.808 32.500 -0.095 0.000 0.713 74 K HN 0.340 nan 8.250 nan 0.000 0.443 75 I N -0.710 119.797 120.570 -0.105 0.000 2.113 75 I HA -0.143 4.027 4.170 0.000 0.000 0.238 75 I C 2.266 178.366 176.117 -0.028 0.000 1.070 75 I CA 1.779 63.007 61.300 -0.121 0.000 1.332 75 I CB -0.435 37.423 38.000 -0.237 0.000 1.044 75 I HN 0.179 nan 8.210 nan 0.000 0.402 76 F N 1.105 121.058 119.950 0.006 0.000 2.202 76 F HA -0.236 4.291 4.527 0.000 0.000 0.301 76 F C 2.534 178.331 175.800 -0.006 0.000 1.082 76 F CA 1.596 59.595 58.000 -0.002 0.000 1.313 76 F CB -0.967 38.028 39.000 -0.010 0.000 1.024 76 F HN 0.159 nan 8.300 nan 0.000 0.495 77 E N 0.353 120.651 120.200 0.164 0.000 2.150 77 E HA -0.178 4.172 4.350 0.000 0.000 0.193 77 E C 1.879 178.515 176.600 0.060 0.000 0.985 77 E CA 1.423 57.875 56.400 0.086 0.000 0.814 77 E CB -0.156 29.572 29.700 0.048 0.000 0.752 77 E HN 0.447 nan 8.360 nan 0.000 0.466 78 E N 0.208 120.439 120.200 0.052 0.000 2.299 78 E HA -0.065 4.285 4.350 0.000 0.000 0.193 78 E C 0.019 176.648 176.600 0.049 0.000 0.998 78 E CA 0.188 56.609 56.400 0.035 0.000 0.851 78 E CB 0.131 29.839 29.700 0.013 0.000 0.795 78 E HN 0.197 nan 8.360 nan 0.000 0.492 79 D N 1.210 121.660 120.400 0.084 0.000 2.339 79 D HA -0.009 4.631 4.640 0.000 0.000 0.256 79 D C -1.609 174.731 176.300 0.066 0.000 1.214 79 D CA -1.788 52.266 54.000 0.090 0.000 0.877 79 D CB 1.274 42.169 40.800 0.159 0.000 1.111 79 D HN -0.033 nan 8.370 nan 0.000 0.478 80 P HA -0.025 nan 4.420 nan 0.000 0.233 80 P C 0.829 178.146 177.300 0.028 0.000 1.167 80 P CA 0.352 63.471 63.100 0.032 0.000 0.770 80 P CB 0.315 32.031 31.700 0.027 0.000 0.837 81 A N 0.025 122.865 122.820 0.032 0.000 1.970 81 A HA 0.055 4.375 4.320 0.000 0.000 0.216 81 A C 1.250 178.837 177.584 0.005 0.000 1.170 81 A CA 0.466 52.516 52.037 0.021 0.000 0.645 81 A CB -0.923 18.092 19.000 0.025 0.000 0.816 81 A HN 0.061 nan 8.150 nan 0.000 0.447 82 V N 0.703 120.625 119.914 0.012 0.000 2.446 82 V HA 0.331 4.451 4.120 0.000 0.000 0.276 82 V C 1.536 177.612 176.094 -0.030 0.000 1.030 82 V CA 0.707 62.988 62.300 -0.031 0.000 1.033 82 V CB 0.878 32.694 31.823 -0.011 0.000 0.993 82 V HN 0.411 nan 8.190 nan 0.000 0.477 83 G N 3.477 112.244 108.800 -0.055 0.000 2.833 83 G HA2 0.574 4.534 3.960 0.000 0.000 0.210 83 G HA3 0.574 4.534 3.960 0.000 0.000 0.210 83 G C 0.295 175.158 174.900 -0.062 0.000 1.139 83 G CA 0.727 45.798 45.100 -0.048 0.000 0.771 83 G HN 1.016 nan 8.290 nan 0.000 0.535 84 A N -0.538 122.227 122.820 -0.091 0.000 2.605 84 A HA 0.701 5.021 4.320 0.000 0.000 0.294 84 A C -1.730 175.764 177.584 -0.150 0.000 1.062 84 A CA -0.573 51.405 52.037 -0.098 0.000 0.682 84 A CB 0.912 19.854 19.000 -0.095 0.000 1.278 84 A HN 0.091 nan 8.150 nan 0.000 0.410 85 I N 0.928 121.426 120.570 -0.121 0.000 2.530 85 I HA 0.546 4.716 4.170 0.000 0.000 0.297 85 I C -0.766 175.287 176.117 -0.108 0.000 1.011 85 I CA -1.101 60.112 61.300 -0.145 0.000 1.107 85 I CB 2.137 40.110 38.000 -0.046 0.000 1.285 85 I HN 0.354 nan 8.210 nan 0.000 0.436 86 V N 6.263 126.107 119.914 -0.117 0.000 2.417 86 V HA 0.377 4.498 4.120 0.000 0.000 0.291 86 V C -0.430 175.660 176.094 -0.008 0.000 1.024 86 V CA -0.659 61.601 62.300 -0.067 0.000 0.861 86 V CB 1.808 33.581 31.823 -0.084 0.000 0.985 86 V HN 0.384 nan 8.190 nan 0.000 0.436 87 L N 5.345 126.598 121.223 0.050 0.000 2.295 87 L HA 0.872 5.212 4.340 0.000 0.000 0.285 87 L C 0.030 177.025 176.870 0.208 0.000 1.035 87 L CA 0.911 55.813 54.840 0.103 0.000 0.806 87 L CB 1.827 43.975 42.059 0.147 0.000 1.214 87 L HN 0.829 nan 8.230 nan 0.000 0.426 88 T N 2.623 117.256 114.554 0.132 0.000 2.843 88 T HA 0.724 5.074 4.350 0.000 0.000 0.302 88 T C -0.085 174.599 174.700 -0.027 0.000 1.232 88 T CA -0.153 62.064 62.100 0.196 0.000 1.009 88 T CB 1.563 70.499 68.868 0.113 0.000 1.254 88 T HN 0.768 nan 8.240 nan 0.000 0.504 89 G N -0.265 108.551 108.800 0.026 0.000 3.134 89 G HA2 0.705 4.665 3.960 0.000 0.000 0.158 89 G HA3 0.705 4.665 3.960 0.000 0.000 0.158 89 G C 0.513 175.395 174.900 -0.030 0.000 1.334 89 G CA 0.024 45.064 45.100 -0.100 0.000 1.001 89 G HN 0.900 nan 8.290 nan 0.000 0.600 90 G N -1.125 107.652 108.800 -0.037 0.000 2.714 90 G HA2 0.400 4.360 3.960 0.000 0.000 0.197 90 G HA3 0.400 4.360 3.960 0.000 0.000 0.197 90 G C 0.054 174.936 174.900 -0.031 0.000 1.449 90 G CA 0.302 45.383 45.100 -0.032 0.000 1.065 90 G HN 0.311 nan 8.290 nan 0.000 0.575 91 D N -0.784 119.587 120.400 -0.048 0.000 2.379 91 D HA 0.138 4.778 4.640 0.000 0.000 0.218 91 D C 2.420 178.647 176.300 -0.121 0.000 1.006 91 D CA 1.162 55.124 54.000 -0.064 0.000 0.893 91 D CB 0.243 41.014 40.800 -0.049 0.000 1.019 91 D HN 0.422 nan 8.370 nan 0.000 0.503 92 K N 0.371 120.689 120.400 -0.137 0.000 2.314 92 K HA 0.595 4.915 4.320 0.000 0.000 0.198 92 K C 0.830 177.222 176.600 -0.346 0.000 1.045 92 K CA 0.975 57.119 56.287 -0.239 0.000 0.988 92 K CB 0.352 32.762 32.500 -0.150 0.000 0.783 92 K HN 0.223 nan 8.250 nan 0.000 0.484 93 A N -0.812 121.896 122.820 -0.186 0.000 2.491 93 A HA 0.613 4.933 4.320 0.000 0.000 0.293 93 A C 0.032 177.589 177.584 -0.046 0.000 1.047 93 A CA -0.601 51.358 52.037 -0.131 0.000 0.735 93 A CB 0.460 19.441 19.000 -0.032 0.000 1.281 93 A HN 0.251 nan 8.150 nan 0.000 0.398 94 F N 2.864 122.701 119.950 -0.188 0.000 2.053 94 F HA 0.467 4.994 4.527 0.000 0.000 0.292 94 F C 0.949 176.684 175.800 -0.108 0.000 1.125 94 F CA 1.663 59.577 58.000 -0.144 0.000 1.193 94 F CB 0.187 39.083 39.000 -0.174 0.000 0.996 94 F HN 1.039 nan 8.300 nan 0.000 0.470 95 A N -0.904 121.874 122.820 -0.071 0.000 2.518 95 A HA 0.645 4.965 4.320 0.000 0.000 0.295 95 A C -0.508 177.073 177.584 -0.005 0.000 1.052 95 A CA -0.126 51.839 52.037 -0.120 0.000 0.824 95 A CB 0.103 18.969 19.000 -0.223 0.000 1.325 95 A HN 0.626 nan 8.150 nan 0.000 0.394 96 A N 1.555 124.381 122.820 0.011 0.000 2.640 96 A HA 0.642 4.962 4.320 0.000 0.000 0.282 96 A C 1.210 178.886 177.584 0.153 0.000 1.357 96 A CA 0.976 53.048 52.037 0.058 0.000 0.946 96 A CB -0.975 18.071 19.000 0.076 0.000 1.065 96 A HN 2.888 nan 8.150 nan 0.000 0.541 97 G N -1.384 107.507 108.800 0.152 0.000 2.483 97 G HA2 0.456 4.416 3.960 0.000 0.000 0.521 97 G HA3 0.456 4.416 3.960 0.000 0.000 0.521 97 G C -0.086 174.907 174.900 0.154 0.000 1.278 97 G CA -0.414 44.788 45.100 0.169 0.000 0.965 97 G HN 1.580 nan 8.290 nan 0.000 0.504 98 A N -0.878 122.052 122.820 0.184 0.000 2.282 98 A HA 0.766 5.086 4.320 0.000 0.000 0.324 98 A C 0.049 177.736 177.584 0.171 0.000 1.119 98 A CA 0.538 52.723 52.037 0.247 0.000 0.880 98 A CB 1.274 20.477 19.000 0.338 0.000 1.294 98 A HN 1.285 nan 8.150 nan 0.000 0.493 99 D N 0.316 120.829 120.400 0.189 0.000 2.470 99 D HA 0.289 4.929 4.640 0.000 0.000 0.226 99 D C 0.705 177.079 176.300 0.123 0.000 1.196 99 D CA 0.039 54.116 54.000 0.128 0.000 0.979 99 D CB -0.467 40.400 40.800 0.112 0.000 1.059 99 D HN 0.368 nan 8.370 nan 0.000 0.515 100 I N 2.554 123.182 120.570 0.096 0.000 2.614 100 I HA -0.187 3.983 4.170 0.000 0.000 0.258 100 I C 2.703 178.854 176.117 0.057 0.000 1.189 100 I CA 0.996 62.342 61.300 0.076 0.000 1.462 100 I CB -0.197 37.838 38.000 0.059 0.000 1.092 100 I HN 0.404 nan 8.210 nan 0.000 0.442 101 K N 0.853 121.285 120.400 0.053 0.000 2.209 101 K HA -0.111 4.209 4.320 0.000 0.000 0.204 101 K C 2.057 178.679 176.600 0.036 0.000 1.048 101 K CA 1.666 57.977 56.287 0.039 0.000 0.940 101 K CB -1.442 31.081 32.500 0.038 0.000 0.729 101 K HN 0.572 nan 8.250 nan 0.000 0.451 102 E N 0.527 120.761 120.200 0.056 0.000 2.112 102 E HA 0.078 4.428 4.350 0.000 0.000 0.190 102 E C 1.998 178.601 176.600 0.004 0.000 0.979 102 E CA 1.155 57.585 56.400 0.050 0.000 0.814 102 E CB -0.453 29.310 29.700 0.105 0.000 0.762 102 E HN 0.696 nan 8.360 nan 0.000 0.460 103 M N 0.082 119.696 119.600 0.024 0.000 2.619 103 M HA 0.019 4.499 4.480 0.000 0.000 0.251 103 M C 2.409 178.672 176.300 -0.062 0.000 1.106 103 M CA 0.899 56.171 55.300 -0.047 0.000 1.086 103 M CB 0.150 32.782 32.600 0.055 0.000 1.465 103 M HN 0.370 nan 8.290 nan 0.000 0.506 104 Q N 1.112 120.895 119.800 -0.029 0.000 2.119 104 Q HA -0.142 4.198 4.340 0.000 0.000 0.201 104 Q C 0.966 176.947 176.000 -0.032 0.000 0.972 104 Q CA 1.285 57.077 55.803 -0.019 0.000 0.847 104 Q CB 0.260 28.995 28.738 -0.004 0.000 0.903 104 Q HN 0.479 nan 8.270 nan 0.000 0.433 105 N N -0.474 118.199 118.700 -0.046 0.000 2.299 105 N HA 0.081 4.821 4.740 0.000 0.000 0.187 105 N C -0.598 174.873 175.510 -0.064 0.000 1.099 105 N CA 0.000 53.024 53.050 -0.044 0.000 0.867 105 N CB 0.287 38.752 38.487 -0.036 0.000 0.974 105 N HN 0.073 nan 8.380 nan 0.000 0.477 106 L N 0.701 121.860 121.223 -0.107 0.000 2.525 106 L HA 0.023 4.363 4.340 0.000 0.000 0.278 106 L C 1.126 177.943 176.870 -0.089 0.000 1.218 106 L CA 0.410 55.160 54.840 -0.150 0.000 0.878 106 L CB 0.141 42.025 42.059 -0.291 0.000 1.127 106 L HN -0.041 nan 8.230 nan 0.000 0.492 107 S N 1.700 117.357 115.700 -0.072 0.000 2.707 107 S HA 0.244 4.714 4.470 0.000 0.000 0.276 107 S C 1.030 175.642 174.600 0.020 0.000 1.179 107 S CA -0.482 57.715 58.200 -0.005 0.000 0.992 107 S CB 0.366 63.570 63.200 0.007 0.000 1.030 107 S HN 0.471 nan 8.310 nan 0.000 0.554 108 F N 2.103 122.032 119.950 -0.035 0.000 2.102 108 F HA -0.066 4.461 4.527 0.000 0.000 0.298 108 F C 2.185 177.994 175.800 0.015 0.000 1.105 108 F CA 2.043 60.035 58.000 -0.013 0.000 1.239 108 F CB -0.738 38.250 39.000 -0.019 0.000 0.991 108 F HN 0.649 nan 8.300 nan 0.000 0.474 109 Q N 0.761 120.497 119.800 -0.106 0.000 2.061 109 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 109 Q C 1.994 177.897 176.000 -0.162 0.000 0.984 109 Q CA 2.107 57.810 55.803 -0.166 0.000 0.846 109 Q CB -0.676 28.063 28.738 0.001 0.000 0.902 109 Q HN 0.417 nan 8.270 nan 0.000 0.421 110 D N -0.485 119.842 120.400 -0.122 0.000 2.133 110 D HA -0.179 4.461 4.640 0.000 0.000 0.195 110 D C 1.858 178.052 176.300 -0.176 0.000 0.997 110 D CA 1.157 55.077 54.000 -0.133 0.000 0.840 110 D CB -0.352 40.364 40.800 -0.140 0.000 0.947 110 D HN 0.292 nan 8.370 nan 0.000 0.452 111 C N -0.010 119.160 119.300 -0.216 0.000 2.432 111 C HA -0.164 4.296 4.460 0.000 0.000 0.277 111 C C 2.579 177.487 174.990 -0.138 0.000 1.249 111 C CA 0.225 59.136 59.018 -0.177 0.000 1.725 111 C CB -1.114 26.548 27.740 -0.130 0.000 2.028 111 C HN 0.384 nan 8.230 nan 0.000 0.477 112 Y N 1.369 121.441 120.300 -0.380 0.000 2.206 112 Y HA -0.112 4.438 4.550 0.000 0.000 0.292 112 Y C 2.651 178.431 175.900 -0.198 0.000 1.123 112 Y CA 1.995 59.893 58.100 -0.336 0.000 1.142 112 Y CB -0.413 37.706 38.460 -0.570 0.000 1.006 112 Y HN 0.194 nan 8.280 nan 0.000 0.518 113 S N -0.972 114.701 115.700 -0.046 0.000 2.419 113 S HA -0.148 4.322 4.470 0.000 0.000 0.233 113 S C 1.206 175.734 174.600 -0.121 0.000 1.016 113 S CA 1.275 59.443 58.200 -0.053 0.000 0.974 113 S CB -0.366 62.832 63.200 -0.004 0.000 0.786 113 S HN 0.338 nan 8.310 nan 0.000 0.492 114 S N 1.081 116.706 115.700 -0.125 0.000 2.139 114 S HA 0.443 4.913 4.470 0.000 0.000 0.183 114 S C -0.096 174.452 174.600 -0.086 0.000 1.473 114 S CA -0.575 57.571 58.200 -0.091 0.000 1.263 114 S CB -0.455 62.707 63.200 -0.064 0.000 1.170 114 S HN 0.393 nan 8.310 nan 0.000 0.430 115 K N 2.293 122.609 120.400 -0.141 0.000 2.401 115 K HA 0.046 4.366 4.320 0.000 0.000 0.267 115 K C -0.462 176.094 176.600 -0.072 0.000 1.140 115 K CA 0.399 56.592 56.287 -0.158 0.000 1.199 115 K CB -0.864 31.518 32.500 -0.197 0.000 0.822 115 K HN 0.568 nan 8.250 nan 0.000 0.488 116 F N 3.497 123.315 119.950 -0.220 0.000 2.427 116 F HA 0.439 4.966 4.527 0.000 0.000 0.352 116 F C 1.159 176.782 175.800 -0.296 0.000 1.100 116 F CA -0.654 57.211 58.000 -0.226 0.000 1.191 116 F CB 0.208 39.086 39.000 -0.203 0.000 1.128 116 F HN 0.549 nan 8.300 nan 0.000 0.533 117 L N 3.187 123.847 121.223 -0.939 0.000 4.089 117 L HA -0.379 3.961 4.340 0.000 0.000 0.408 117 L C 1.382 177.993 176.870 -0.432 0.000 1.184 117 L CA 0.773 54.956 54.840 -1.094 0.000 0.947 117 L CB -2.199 39.045 42.059 -1.358 0.000 2.066 117 L HN 0.788 nan 8.230 nan 0.000 0.851 118 K N -1.069 119.171 120.400 -0.267 0.000 2.031 118 K HA -0.051 4.269 4.320 0.000 0.000 0.205 118 K C 1.552 178.086 176.600 -0.110 0.000 1.049 118 K CA 1.631 57.796 56.287 -0.203 0.000 0.939 118 K CB -0.528 31.805 32.500 -0.279 0.000 0.717 118 K HN 0.536 nan 8.250 nan 0.000 0.438 119 H N -1.587 117.479 119.070 -0.006 0.000 2.563 119 H HA 0.034 4.590 4.556 0.000 0.000 0.272 119 H C 0.556 175.848 175.328 -0.061 0.000 1.005 119 H CA -0.108 55.874 56.048 -0.110 0.000 1.171 119 H CB -0.222 29.603 29.762 0.104 0.000 1.351 119 H HN 0.616 nan 8.280 nan 0.000 0.602 120 W N 0.421 121.632 121.300 -0.148 0.000 3.310 120 W HA 0.068 4.728 4.660 0.000 0.000 0.259 120 W C 0.940 177.378 176.519 -0.135 0.000 1.324 120 W CA -0.138 57.130 57.345 -0.129 0.000 1.636 120 W CB 0.240 29.610 29.460 -0.150 0.000 1.104 120 W HN 0.067 nan 8.180 nan 0.000 0.722 121 D N -2.624 117.755 120.400 -0.035 0.000 2.500 121 D HA 0.013 4.653 4.640 0.000 0.000 0.217 121 D C 1.328 177.606 176.300 -0.038 0.000 1.159 121 D CA 0.337 54.311 54.000 -0.044 0.000 0.828 121 D CB 0.034 40.793 40.800 -0.068 0.000 1.039 121 D HN 0.215 nan 8.370 nan 0.000 0.512 122 H N -0.325 118.786 119.070 0.069 0.000 2.491 122 H HA 0.093 4.649 4.556 0.000 0.000 0.290 122 H C 2.110 177.454 175.328 0.027 0.000 1.050 122 H CA 0.453 56.524 56.048 0.038 0.000 1.309 122 H CB 0.611 30.378 29.762 0.009 0.000 1.392 122 H HN 0.064 nan 8.280 nan 0.000 0.554 123 L N 0.413 121.708 121.223 0.120 0.000 2.079 123 L HA -0.189 4.151 4.340 0.000 0.000 0.210 123 L C 2.436 179.350 176.870 0.073 0.000 1.081 123 L CA 1.712 56.601 54.840 0.082 0.000 0.752 123 L CB -0.435 41.662 42.059 0.063 0.000 0.896 123 L HN 0.480 nan 8.230 nan 0.000 0.433 124 T N -4.192 110.403 114.554 0.068 0.000 3.163 124 T HA -0.118 4.232 4.350 0.000 0.000 0.260 124 T C 1.369 176.109 174.700 0.066 0.000 1.156 124 T CA 0.640 62.774 62.100 0.057 0.000 1.072 124 T CB 0.022 68.915 68.868 0.042 0.000 0.937 124 T HN 0.438 nan 8.240 nan 0.000 0.528 125 Q N 0.685 120.536 119.800 0.086 0.000 2.189 125 Q HA 0.267 4.607 4.340 0.000 0.000 0.223 125 Q C 0.300 176.340 176.000 0.066 0.000 0.828 125 Q CA -0.261 55.592 55.803 0.085 0.000 0.967 125 Q CB 1.334 30.145 28.738 0.123 0.000 1.139 125 Q HN 0.655 nan 8.270 nan 0.000 0.497 126 V N -1.123 118.829 119.914 0.063 0.000 2.555 126 V HA 0.125 4.245 4.120 0.000 0.000 0.286 126 V C 0.859 176.976 176.094 0.039 0.000 1.044 126 V CA -0.378 61.951 62.300 0.048 0.000 1.026 126 V CB 1.402 33.256 31.823 0.052 0.000 0.981 126 V HN -0.117 nan 8.190 nan 0.000 0.480 127 K N 2.326 122.745 120.400 0.031 0.000 2.262 127 K HA 0.179 4.499 4.320 0.000 0.000 0.200 127 K C 0.836 177.445 176.600 0.015 0.000 1.049 127 K CA 0.631 56.932 56.287 0.024 0.000 0.979 127 K CB -0.287 32.225 32.500 0.020 0.000 0.773 127 K HN 0.869 nan 8.250 nan 0.000 0.474 128 K N 1.386 121.795 120.400 0.015 0.000 2.219 128 K HA 0.172 4.492 4.320 0.000 0.000 0.258 128 K C -2.706 173.894 176.600 0.001 0.000 1.008 128 K CA -1.998 54.290 56.287 0.003 0.000 0.928 128 K CB 0.312 32.813 32.500 0.003 0.000 0.983 128 K HN -0.020 nan 8.250 nan 0.000 0.484 129 P HA 0.050 nan 4.420 nan 0.000 0.276 129 P C -1.037 176.249 177.300 -0.022 0.000 1.235 129 P CA -0.250 62.840 63.100 -0.016 0.000 0.772 129 P CB 0.724 32.405 31.700 -0.030 0.000 0.871 130 V N 5.249 125.158 119.914 -0.009 0.000 2.513 130 V HA 0.430 4.550 4.120 0.000 0.000 0.299 130 V C 0.320 176.401 176.094 -0.022 0.000 1.035 130 V CA -0.518 61.776 62.300 -0.009 0.000 0.889 130 V CB 1.589 33.425 31.823 0.023 0.000 0.988 130 V HN 0.381 nan 8.190 nan 0.000 0.440 131 I N 3.526 124.068 120.570 -0.046 0.000 2.410 131 I HA 0.593 4.763 4.170 0.000 0.000 0.286 131 I C 0.429 176.527 176.117 -0.032 0.000 1.009 131 I CA -0.600 60.654 61.300 -0.077 0.000 1.111 131 I CB 1.771 39.656 38.000 -0.192 0.000 1.262 131 I HN 0.689 nan 8.210 nan 0.000 0.443 132 A N 5.252 128.070 122.820 -0.003 0.000 2.409 132 A HA 0.703 5.023 4.320 0.000 0.000 0.262 132 A C 0.238 177.807 177.584 -0.024 0.000 1.113 132 A CA -0.262 51.782 52.037 0.012 0.000 0.790 132 A CB 0.363 19.317 19.000 -0.077 0.000 1.046 132 A HN 0.821 nan 8.150 nan 0.000 0.496 133 A N 3.297 126.136 122.820 0.032 0.000 2.399 133 A HA 0.554 4.874 4.320 0.000 0.000 0.327 133 A C -0.502 177.091 177.584 0.014 0.000 1.367 133 A CA -0.387 51.677 52.037 0.044 0.000 0.842 133 A CB 0.279 19.319 19.000 0.066 0.000 1.142 133 A HN 0.872 nan 8.150 nan 0.000 0.495 134 V N 3.833 123.665 119.914 -0.138 0.000 2.334 134 V HA 0.215 4.335 4.120 0.000 0.000 0.267 134 V C -0.116 175.917 176.094 -0.102 0.000 1.040 134 V CA -0.652 61.485 62.300 -0.272 0.000 0.866 134 V CB 0.529 32.054 31.823 -0.497 0.000 1.019 134 V HN 0.782 nan 8.190 nan 0.000 0.468 135 N N 3.450 122.130 118.700 -0.034 0.000 2.430 135 N HA 0.649 5.389 4.740 0.000 0.000 0.292 135 N C 0.635 176.052 175.510 -0.156 0.000 1.051 135 N CA 1.126 54.132 53.050 -0.074 0.000 0.917 135 N CB 1.938 40.401 38.487 -0.039 0.000 1.164 135 N HN 0.912 nan 8.380 nan 0.000 0.484 136 G N 1.416 110.074 108.800 -0.236 0.000 2.547 136 G HA2 -0.305 3.655 3.960 0.000 0.000 0.271 136 G HA3 -0.305 3.655 3.960 0.000 0.000 0.271 136 G C -0.848 173.771 174.900 -0.467 0.000 1.209 136 G CA -0.052 44.792 45.100 -0.427 0.000 0.959 136 G HN 0.503 nan 8.290 nan 0.000 0.563 137 Y N 1.165 121.223 120.300 -0.403 0.000 2.465 137 Y HA 0.483 5.033 4.550 0.000 0.000 0.331 137 Y C 1.052 176.521 175.900 -0.718 0.000 1.102 137 Y CA -0.331 57.245 58.100 -0.874 0.000 1.358 137 Y CB 0.834 38.603 38.460 -1.152 0.000 1.213 137 Y HN 1.068 nan 8.280 nan 0.000 0.525 138 A N 5.489 127.918 122.820 -0.652 0.000 2.664 138 A HA 0.676 4.996 4.320 0.000 0.000 0.338 138 A C -1.330 176.240 177.584 -0.024 0.000 1.280 138 A CA -0.467 51.392 52.037 -0.295 0.000 0.809 138 A CB -0.501 18.215 19.000 -0.474 0.000 1.114 138 A HN 0.438 nan 8.150 nan 0.000 0.479 139 F N 0.755 120.756 119.950 0.086 0.000 2.507 139 F HA 0.753 5.280 4.527 0.000 0.000 0.327 139 F C 1.294 177.150 175.800 0.094 0.000 1.068 139 F CA -0.358 57.685 58.000 0.072 0.000 0.965 139 F CB 1.072 40.084 39.000 0.020 0.000 1.192 139 F HN 0.903 nan 8.300 nan 0.000 0.476 140 G N 1.535 110.509 108.800 0.290 0.000 2.629 140 G HA2 -0.312 3.648 3.960 0.000 0.000 0.313 140 G HA3 -0.312 3.648 3.960 0.000 0.000 0.313 140 G C 1.320 176.339 174.900 0.198 0.000 1.217 140 G CA 0.552 45.767 45.100 0.192 0.000 0.994 140 G HN 1.268 nan 8.290 nan 0.000 0.549 141 G N 0.467 109.395 108.800 0.212 0.000 2.450 141 G HA2 0.184 4.145 3.960 0.000 0.000 0.220 141 G HA3 0.184 4.145 3.960 0.000 0.000 0.220 141 G C 1.949 176.989 174.900 0.232 0.000 1.130 141 G CA 2.093 47.350 45.100 0.263 0.000 0.760 141 G HN 1.783 nan 8.290 nan 0.000 0.557 142 G N 0.167 109.095 108.800 0.213 0.000 2.491 142 G HA2 -0.373 3.587 3.960 0.000 0.000 0.218 142 G HA3 -0.373 3.587 3.960 0.000 0.000 0.218 142 G C 2.020 177.129 174.900 0.348 0.000 1.180 142 G CA 1.470 46.721 45.100 0.252 0.000 0.774 142 G HN 0.522 nan 8.290 nan 0.000 0.562 143 C N 0.525 119.993 119.300 0.279 0.000 2.429 143 C HA 0.026 4.486 4.460 0.000 0.000 0.277 143 C C 2.810 177.941 174.990 0.236 0.000 1.262 143 C CA 1.595 60.786 59.018 0.288 0.000 1.733 143 C CB -1.025 26.907 27.740 0.320 0.000 2.010 143 C HN 0.619 nan 8.230 nan 0.000 0.483 144 E N 0.031 120.351 120.200 0.201 0.000 2.085 144 E HA -0.251 4.099 4.350 0.000 0.000 0.194 144 E C 1.966 178.661 176.600 0.159 0.000 0.994 144 E CA 1.366 57.858 56.400 0.153 0.000 0.801 144 E CB -0.361 29.425 29.700 0.143 0.000 0.743 144 E HN 0.548 nan 8.360 nan 0.000 0.453 145 L N 0.791 122.138 121.223 0.206 0.000 2.046 145 L HA -0.179 4.161 4.340 0.000 0.000 0.208 145 L C 2.245 179.258 176.870 0.238 0.000 1.077 145 L CA 1.840 56.802 54.840 0.203 0.000 0.747 145 L CB -0.536 41.637 42.059 0.191 0.000 0.896 145 L HN 0.059 nan 8.230 nan 0.000 0.432 146 A N -1.228 121.759 122.820 0.278 0.000 1.873 146 A HA -0.223 4.097 4.320 0.000 0.000 0.215 146 A C 2.281 179.915 177.584 0.083 0.000 1.186 146 A CA 1.919 54.032 52.037 0.126 0.000 0.616 146 A CB -0.499 18.477 19.000 -0.040 0.000 0.823 146 A HN 0.437 nan 8.150 nan 0.000 0.442 147 M N -1.173 118.478 119.600 0.086 0.000 2.213 147 M HA -0.136 4.344 4.480 0.000 0.000 0.263 147 M C 2.260 178.569 176.300 0.016 0.000 1.062 147 M CA 1.474 56.792 55.300 0.029 0.000 1.105 147 M CB -0.443 32.168 32.600 0.018 0.000 1.385 147 M HN 0.418 nan 8.290 nan 0.000 0.417 148 M N -0.570 119.057 119.600 0.045 0.000 2.358 148 M HA -0.129 4.351 4.480 0.000 0.000 0.264 148 M C 0.787 177.111 176.300 0.041 0.000 1.064 148 M CA 0.404 55.727 55.300 0.038 0.000 1.093 148 M CB -0.548 32.088 32.600 0.059 0.000 1.401 148 M HN 0.297 nan 8.290 nan 0.000 0.440 149 C N 1.032 120.363 119.300 0.051 0.000 2.595 149 C HA 0.032 4.492 4.460 0.000 0.000 0.384 149 C C 1.746 176.754 174.990 0.029 0.000 1.289 149 C CA -1.109 57.935 59.018 0.044 0.000 2.372 149 C CB 0.469 28.241 27.740 0.052 0.000 2.593 149 C HN 0.510 nan 8.230 nan 0.000 0.639 150 D N 0.598 121.014 120.400 0.026 0.000 2.084 150 D HA -0.008 4.632 4.640 0.000 0.000 0.196 150 D C 0.294 176.612 176.300 0.030 0.000 0.985 150 D CA 1.566 55.585 54.000 0.031 0.000 0.826 150 D CB 0.152 40.966 40.800 0.022 0.000 0.978 150 D HN 0.520 nan 8.370 nan 0.000 0.456 151 I N 1.237 121.816 120.570 0.015 0.000 2.465 151 I HA 0.327 4.497 4.170 0.000 0.000 0.291 151 I C -0.406 175.734 176.117 0.037 0.000 1.014 151 I CA -0.634 60.685 61.300 0.031 0.000 1.093 151 I CB 2.562 40.566 38.000 0.008 0.000 1.267 151 I HN -0.255 nan 8.210 nan 0.000 0.431 152 I N 5.729 126.347 120.570 0.080 0.000 2.339 152 I HA 0.323 4.493 4.170 0.000 0.000 0.290 152 I C -1.057 175.207 176.117 0.244 0.000 0.994 152 I CA -0.698 60.656 61.300 0.089 0.000 1.191 152 I CB 1.175 39.188 38.000 0.021 0.000 1.343 152 I HN 0.379 nan 8.210 nan 0.000 0.458 153 Y N 4.438 124.723 120.300 -0.024 0.000 2.341 153 Y HA 0.666 5.216 4.550 0.000 0.000 0.337 153 Y C 0.331 176.232 175.900 0.000 0.000 1.014 153 Y CA -1.265 56.828 58.100 -0.012 0.000 1.111 153 Y CB 1.987 40.441 38.460 -0.011 0.000 1.194 153 Y HN 0.561 nan 8.280 nan 0.000 0.462 154 A N 2.225 125.111 122.820 0.110 0.000 2.342 154 A HA 0.751 5.071 4.320 0.000 0.000 0.323 154 A C 0.299 177.912 177.584 0.049 0.000 1.125 154 A CA -0.268 51.834 52.037 0.108 0.000 0.785 154 A CB 0.636 19.757 19.000 0.202 0.000 1.221 154 A HN 0.868 nan 8.150 nan 0.000 0.463 155 G N -0.223 108.594 108.800 0.029 0.000 2.634 155 G HA2 0.362 4.322 3.960 0.000 0.000 0.255 155 G HA3 0.362 4.322 3.960 0.000 0.000 0.255 155 G C 0.646 175.550 174.900 0.007 0.000 1.205 155 G CA 0.312 45.416 45.100 0.006 0.000 0.884 155 G HN 0.683 nan 8.290 nan 0.000 0.549 156 E N 0.438 120.636 120.200 -0.003 0.000 2.110 156 E HA -0.046 4.304 4.350 0.000 0.000 0.193 156 E C 2.512 179.116 176.600 0.007 0.000 0.988 156 E CA 1.853 58.254 56.400 0.002 0.000 0.804 156 E CB -0.181 29.516 29.700 -0.004 0.000 0.745 156 E HN 0.743 nan 8.360 nan 0.000 0.458 157 K N -0.517 119.873 120.400 -0.016 0.000 2.570 157 K HA 0.702 5.022 4.320 0.000 0.000 0.210 157 K C 0.369 176.935 176.600 -0.056 0.000 1.048 157 K CA 0.456 56.728 56.287 -0.026 0.000 1.167 157 K CB 0.165 32.635 32.500 -0.050 0.000 0.892 157 K HN 0.368 nan 8.250 nan 0.000 0.480 158 A N 0.575 123.375 122.820 -0.034 0.000 2.340 158 A HA 0.638 4.958 4.320 0.000 0.000 0.268 158 A C -0.069 177.501 177.584 -0.023 0.000 1.100 158 A CA -0.234 51.744 52.037 -0.099 0.000 0.803 158 A CB 0.406 19.361 19.000 -0.074 0.000 1.043 158 A HN 0.555 nan 8.150 nan 0.000 0.488 159 Q N 0.116 119.829 119.800 -0.145 0.000 2.331 159 Q HA 0.573 4.913 4.340 0.000 0.000 0.272 159 Q C -1.928 174.056 176.000 -0.025 0.000 1.062 159 Q CA -0.207 55.668 55.803 0.120 0.000 0.806 159 Q CB 2.304 31.277 28.738 0.392 0.000 1.312 159 Q HN 0.670 nan 8.270 nan 0.000 0.431 160 F N 0.978 121.112 119.950 0.307 0.000 2.495 160 F HA 0.852 5.379 4.527 0.000 0.000 0.327 160 F C 0.064 176.044 175.800 0.301 0.000 1.103 160 F CA -0.607 57.569 58.000 0.294 0.000 0.949 160 F CB 2.070 41.149 39.000 0.131 0.000 1.142 160 F HN 0.557 nan 8.300 nan 0.000 0.457 161 A N 2.129 125.240 122.820 0.485 0.000 2.612 161 A HA 0.741 5.061 4.320 0.000 0.000 0.293 161 A C -1.594 176.089 177.584 0.166 0.000 1.075 161 A CA -0.805 51.334 52.037 0.171 0.000 0.680 161 A CB 1.905 20.768 19.000 -0.228 0.000 1.279 161 A HN 0.530 nan 8.150 nan 0.000 0.411 162 Q N 1.465 121.308 119.800 0.072 0.000 2.700 162 Q HA 0.291 4.631 4.340 0.000 0.000 0.249 162 Q C -2.346 173.655 176.000 0.002 0.000 1.033 162 Q CA -1.476 54.364 55.803 0.061 0.000 0.804 162 Q CB 1.825 30.600 28.738 0.061 0.000 1.164 162 Q HN 0.569 nan 8.270 nan 0.000 0.500 163 P HA 0.109 nan 4.420 nan 0.000 0.258 163 P C 0.245 177.528 177.300 -0.028 0.000 1.416 163 P CA 0.099 63.159 63.100 -0.067 0.000 0.927 163 P CB 0.614 32.225 31.700 -0.148 0.000 1.444 164 E N -0.024 120.176 120.200 0.000 0.000 2.209 164 E HA -0.151 4.199 4.350 0.000 0.000 0.196 164 E C 1.693 178.294 176.600 0.000 0.000 0.993 164 E CA 0.704 57.109 56.400 0.008 0.000 0.819 164 E CB -0.818 28.892 29.700 0.017 0.000 0.745 164 E HN 0.197 nan 8.360 nan 0.000 0.477 165 I N 0.363 120.929 120.570 -0.006 0.000 2.264 165 I HA -0.241 3.929 4.170 0.000 0.000 0.248 165 I C 1.654 177.764 176.117 -0.012 0.000 1.111 165 I CA 1.251 62.547 61.300 -0.008 0.000 1.382 165 I CB 0.025 38.018 38.000 -0.011 0.000 1.060 165 I HN 0.112 nan 8.210 nan 0.000 0.418 166 L N 0.374 121.585 121.223 -0.020 0.000 2.131 166 L HA -0.128 4.212 4.340 0.000 0.000 0.210 166 L C 2.007 178.868 176.870 -0.014 0.000 1.092 166 L CA 1.319 56.145 54.840 -0.023 0.000 0.759 166 L CB -0.642 41.394 42.059 -0.038 0.000 0.903 166 L HN 0.388 nan 8.230 nan 0.000 0.435 167 I N -3.437 117.129 120.570 -0.007 0.000 3.884 167 I HA 0.407 4.577 4.170 0.000 0.000 0.330 167 I C 1.039 177.159 176.117 0.005 0.000 1.451 167 I CA 0.334 61.634 61.300 0.001 0.000 1.165 167 I CB -0.142 37.863 38.000 0.008 0.000 1.097 167 I HN 0.180 nan 8.210 nan 0.000 0.404 168 G N 1.477 110.278 108.800 0.002 0.000 2.136 168 G HA2 -0.240 3.720 3.960 0.000 0.000 0.242 168 G HA3 -0.240 3.720 3.960 0.000 0.000 0.242 168 G C 0.049 174.955 174.900 0.010 0.000 0.989 168 G CA 0.432 45.535 45.100 0.004 0.000 0.682 168 G HN 0.564 nan 8.290 nan 0.000 0.522 169 T N -0.300 114.261 114.554 0.012 0.000 2.724 169 T HA 0.781 5.131 4.350 0.000 0.000 0.274 169 T C 0.422 175.130 174.700 0.012 0.000 0.984 169 T CA -0.260 61.850 62.100 0.017 0.000 1.024 169 T CB 2.208 71.091 68.868 0.024 0.000 1.320 169 T HN 1.129 nan 8.240 nan 0.000 0.555 170 I N -1.694 118.884 120.570 0.014 0.000 2.957 170 I HA 0.731 4.901 4.170 0.000 0.000 0.310 170 I C -3.063 173.057 176.117 0.005 0.000 1.063 170 I CA -3.273 58.032 61.300 0.009 0.000 1.033 170 I CB 1.720 39.726 38.000 0.010 0.000 1.230 170 I HN 0.276 nan 8.210 nan 0.000 0.447 171 P HA 0.187 nan 4.420 nan 0.000 0.265 171 P C 0.206 177.495 177.300 -0.020 0.000 1.193 171 P CA 0.066 63.167 63.100 0.001 0.000 0.765 171 P CB 0.669 32.378 31.700 0.015 0.000 0.823 172 G N 1.462 110.230 108.800 -0.054 0.000 3.969 172 G HA2 0.413 4.373 3.960 0.000 0.000 0.291 172 G HA3 0.413 4.373 3.960 0.000 0.000 0.291 172 G C 0.281 175.112 174.900 -0.116 0.000 1.016 172 G CA 0.004 45.050 45.100 -0.089 0.000 0.819 172 G HN 0.602 nan 8.290 nan 0.000 0.493 173 A N -0.166 122.618 122.820 -0.059 0.000 2.959 173 A HA 0.597 4.917 4.320 0.000 0.000 0.280 173 A C 1.344 178.930 177.584 0.003 0.000 0.953 173 A CA 0.465 52.488 52.037 -0.024 0.000 1.047 173 A CB -0.401 18.624 19.000 0.042 0.000 1.147 173 A HN 1.504 nan 8.150 nan 0.000 0.489 174 G N -0.847 107.945 108.800 -0.014 0.000 2.153 174 G HA2 -0.198 3.762 3.960 0.000 0.000 0.252 174 G HA3 -0.198 3.762 3.960 0.000 0.000 0.252 174 G C 1.248 176.142 174.900 -0.011 0.000 0.994 174 G CA 0.745 45.834 45.100 -0.018 0.000 0.698 174 G HN 1.525 nan 8.290 nan 0.000 0.521 175 G N 0.062 108.866 108.800 0.005 0.000 2.422 175 G HA2 0.028 3.988 3.960 0.000 0.000 0.218 175 G HA3 0.028 3.988 3.960 0.000 0.000 0.218 175 G C 1.838 176.742 174.900 0.007 0.000 1.146 175 G CA 2.222 47.334 45.100 0.020 0.000 0.769 175 G HN 1.437 nan 8.290 nan 0.000 0.547 176 T N -2.528 112.025 114.554 -0.001 0.000 3.067 176 T HA 0.085 4.435 4.350 0.000 0.000 0.261 176 T C 2.109 176.799 174.700 -0.016 0.000 1.110 176 T CA 0.961 63.058 62.100 -0.005 0.000 1.113 176 T CB 0.121 68.988 68.868 -0.002 0.000 0.917 176 T HN 0.179 nan 8.240 nan 0.000 0.499 177 Q N 1.213 120.996 119.800 -0.028 0.000 2.178 177 Q HA 0.250 4.590 4.340 0.000 0.000 0.195 177 Q C 2.580 178.527 176.000 -0.088 0.000 0.960 177 Q CA 0.782 56.557 55.803 -0.047 0.000 0.843 177 Q CB -0.170 28.541 28.738 -0.046 0.000 0.927 177 Q HN 0.531 nan 8.270 nan 0.000 0.487 178 R N 0.380 120.819 120.500 -0.103 0.000 2.115 178 R HA -0.017 4.323 4.340 0.000 0.000 0.226 178 R C 2.285 178.517 176.300 -0.115 0.000 1.100 178 R CA 0.491 56.495 56.100 -0.160 0.000 0.980 178 R CB -0.250 29.966 30.300 -0.139 0.000 0.875 178 R HN 0.082 nan 8.270 nan 0.000 0.445 179 L N 0.863 122.049 121.223 -0.061 0.000 2.005 179 L HA -0.116 4.224 4.340 0.000 0.000 0.207 179 L C 1.932 178.778 176.870 -0.039 0.000 1.072 179 L CA 1.979 56.794 54.840 -0.042 0.000 0.744 179 L CB -0.752 41.300 42.059 -0.010 0.000 0.895 179 L HN 0.032 nan 8.230 nan 0.000 0.433 180 T N -0.250 114.285 114.554 -0.031 0.000 2.684 180 T HA -0.221 4.129 4.350 0.000 0.000 0.267 180 T C 1.970 176.664 174.700 -0.011 0.000 1.036 180 T CA 1.865 63.955 62.100 -0.017 0.000 1.148 180 T CB -0.293 68.569 68.868 -0.009 0.000 0.863 180 T HN 0.349 nan 8.240 nan 0.000 0.436 181 R N 0.793 121.278 120.500 -0.026 0.000 2.148 181 R HA 0.126 4.466 4.340 0.000 0.000 0.227 181 R C 2.717 179.036 176.300 0.032 0.000 1.103 181 R CA 1.003 57.111 56.100 0.014 0.000 0.983 181 R CB -0.318 29.951 30.300 -0.051 0.000 0.874 181 R HN 0.377 nan 8.270 nan 0.000 0.451 182 A N 0.151 122.957 122.820 -0.025 0.000 1.855 182 A HA -0.036 4.284 4.320 0.000 0.000 0.213 182 A C 2.134 179.712 177.584 -0.010 0.000 1.195 182 A CA 1.048 53.076 52.037 -0.015 0.000 0.610 182 A CB -0.142 18.822 19.000 -0.059 0.000 0.837 182 A HN 0.133 nan 8.150 nan 0.000 0.444 183 V N -1.716 118.185 119.914 -0.022 0.000 3.263 183 V HA 0.434 4.554 4.120 0.000 0.000 0.248 183 V C 1.107 177.195 176.094 -0.010 0.000 1.145 183 V CA 1.171 63.456 62.300 -0.025 0.000 1.107 183 V CB -0.098 31.703 31.823 -0.036 0.000 0.797 183 V HN 1.269 nan 8.190 nan 0.000 0.467 184 G N 0.002 108.801 108.800 -0.002 0.000 2.619 184 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 184 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 184 G C 0.232 175.133 174.900 0.001 0.000 1.256 184 G CA 0.172 45.274 45.100 0.003 0.000 0.826 184 G HN 0.147 nan 8.290 nan 0.000 0.619 185 K N -0.100 120.303 120.400 0.004 0.000 2.032 185 K HA -0.086 4.234 4.320 0.000 0.000 0.209 185 K C 2.868 179.468 176.600 0.001 0.000 1.048 185 K CA 2.318 58.606 56.287 0.003 0.000 0.927 185 K CB -0.334 32.169 32.500 0.005 0.000 0.712 185 K HN 0.577 nan 8.250 nan 0.000 0.441 186 S N 0.592 116.293 115.700 0.001 0.000 2.353 186 S HA -0.164 4.306 4.470 0.000 0.000 0.222 186 S C 1.913 176.514 174.600 0.000 0.000 1.035 186 S CA 1.399 59.599 58.200 0.000 0.000 1.025 186 S CB -0.320 62.880 63.200 0.000 0.000 0.902 186 S HN 0.342 nan 8.310 nan 0.000 0.440 187 L N 1.731 122.954 121.223 -0.001 0.000 2.072 187 L HA 0.236 4.576 4.340 0.000 0.000 0.205 187 L C 2.541 179.412 176.870 0.001 0.000 1.079 187 L CA 2.013 56.853 54.840 -0.000 0.000 0.752 187 L CB -1.357 40.700 42.059 -0.004 0.000 0.906 187 L HN 0.337 nan 8.230 nan 0.000 0.436 188 A N -0.499 122.320 122.820 -0.001 0.000 1.892 188 A HA -0.259 4.061 4.320 0.000 0.000 0.218 188 A C 2.253 179.839 177.584 0.002 0.000 1.188 188 A CA 2.344 54.382 52.037 0.000 0.000 0.631 188 A CB -0.611 18.387 19.000 -0.003 0.000 0.822 188 A HN 0.487 nan 8.150 nan 0.000 0.447 189 M N -0.941 118.660 119.600 0.001 0.000 2.108 189 M HA -0.165 4.315 4.480 0.000 0.000 0.261 189 M C 2.121 178.421 176.300 -0.000 0.000 1.066 189 M CA 1.987 57.287 55.300 0.001 0.000 1.107 189 M CB -1.185 31.415 32.600 0.000 0.000 1.356 189 M HN 0.723 nan 8.290 nan 0.000 0.406 190 E N 0.205 120.405 120.200 0.000 0.000 2.047 190 E HA -0.176 4.174 4.350 0.000 0.000 0.191 190 E C 2.083 178.682 176.600 -0.001 0.000 0.987 190 E CA 1.166 57.565 56.400 -0.001 0.000 0.799 190 E CB 0.024 29.725 29.700 0.000 0.000 0.752 190 E HN 0.416 nan 8.360 nan 0.000 0.449 191 M N 0.064 119.666 119.600 0.004 0.000 2.108 191 M HA -0.178 4.302 4.480 0.000 0.000 0.261 191 M C 2.298 178.599 176.300 0.001 0.000 1.066 191 M CA 1.237 56.541 55.300 0.007 0.000 1.107 191 M CB -0.015 32.598 32.600 0.022 0.000 1.356 191 M HN 0.106 nan 8.290 nan 0.000 0.406 192 V N 0.304 120.220 119.914 0.004 0.000 2.379 192 V HA -0.190 3.930 4.120 0.000 0.000 0.245 192 V C 2.113 178.205 176.094 -0.004 0.000 1.044 192 V CA 1.356 63.658 62.300 0.002 0.000 1.036 192 V CB -0.481 31.345 31.823 0.005 0.000 0.664 192 V HN 0.463 nan 8.190 nan 0.000 0.453 193 L N 0.381 121.601 121.223 -0.005 0.000 2.341 193 L HA -0.036 4.304 4.340 0.000 0.000 0.214 193 L C 2.480 179.343 176.870 -0.012 0.000 1.115 193 L CA 1.662 56.498 54.840 -0.007 0.000 0.820 193 L CB -0.616 41.440 42.059 -0.006 0.000 0.944 193 L HN 0.575 nan 8.230 nan 0.000 0.452 194 T N -4.889 109.655 114.554 -0.016 0.000 3.000 194 T HA 0.206 4.556 4.350 0.000 0.000 0.248 194 T C 1.517 176.195 174.700 -0.037 0.000 1.034 194 T CA 0.591 62.677 62.100 -0.023 0.000 1.060 194 T CB 0.679 69.535 68.868 -0.021 0.000 0.983 194 T HN 0.329 nan 8.240 nan 0.000 0.482 195 G N 1.698 110.475 108.800 -0.039 0.000 2.143 195 G HA2 -0.190 3.770 3.960 0.000 0.000 0.248 195 G HA3 -0.190 3.770 3.960 0.000 0.000 0.248 195 G C -0.336 174.507 174.900 -0.095 0.000 0.991 195 G CA 0.136 45.197 45.100 -0.066 0.000 0.689 195 G HN 0.603 nan 8.290 nan 0.000 0.522 196 D N 0.087 120.450 120.400 -0.062 0.000 2.358 196 D HA 0.500 5.140 4.640 0.000 0.000 0.244 196 D C 1.153 177.426 176.300 -0.046 0.000 1.163 196 D CA 0.037 54.001 54.000 -0.060 0.000 0.945 196 D CB 0.450 41.233 40.800 -0.028 0.000 1.152 196 D HN 0.479 nan 8.370 nan 0.000 0.451 197 R N 0.623 121.106 120.500 -0.029 0.000 2.589 197 R HA 0.640 4.980 4.340 0.000 0.000 0.293 197 R C -0.107 176.253 176.300 0.100 0.000 0.963 197 R CA -0.856 55.264 56.100 0.032 0.000 0.905 197 R CB 1.623 31.926 30.300 0.005 0.000 1.144 197 R HN 0.470 nan 8.270 nan 0.000 0.459 198 I N -1.556 119.120 120.570 0.176 0.000 2.603 198 I HA 0.487 4.657 4.170 0.000 0.000 0.300 198 I C 0.222 176.479 176.117 0.232 0.000 1.017 198 I CA -0.792 60.605 61.300 0.162 0.000 1.098 198 I CB 2.304 40.376 38.000 0.119 0.000 1.279 198 I HN 0.683 nan 8.210 nan 0.000 0.437 199 S N 4.149 119.949 115.700 0.168 0.000 2.645 199 S HA 0.517 4.987 4.470 0.000 0.000 0.266 199 S C 1.293 176.009 174.600 0.193 0.000 1.258 199 S CA -0.113 58.192 58.200 0.176 0.000 0.990 199 S CB 1.539 64.804 63.200 0.108 0.000 0.967 199 S HN 1.009 nan 8.310 nan 0.000 0.556 200 A N 0.611 123.547 122.820 0.194 0.000 1.978 200 A HA -0.138 4.182 4.320 0.000 0.000 0.220 200 A C 2.195 179.815 177.584 0.059 0.000 1.170 200 A CA 1.890 54.028 52.037 0.167 0.000 0.636 200 A CB -1.140 17.939 19.000 0.131 0.000 0.810 200 A HN 0.829 nan 8.150 nan 0.000 0.448 201 Q N 0.129 119.957 119.800 0.048 0.000 2.119 201 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 201 Q C 1.550 177.553 176.000 0.004 0.000 0.972 201 Q CA 1.622 57.434 55.803 0.016 0.000 0.847 201 Q CB -0.188 28.562 28.738 0.019 0.000 0.903 201 Q HN 0.652 nan 8.270 nan 0.000 0.433 202 D N 0.132 120.542 120.400 0.018 0.000 2.097 202 D HA -0.090 4.550 4.640 0.000 0.000 0.197 202 D C 1.750 178.027 176.300 -0.037 0.000 0.984 202 D CA 1.371 55.372 54.000 0.001 0.000 0.826 202 D CB -0.268 40.546 40.800 0.023 0.000 0.973 202 D HN 0.263 nan 8.370 nan 0.000 0.460 203 A N 1.146 123.925 122.820 -0.068 0.000 1.940 203 A HA -0.244 4.076 4.320 0.000 0.000 0.219 203 A C 2.094 179.590 177.584 -0.147 0.000 1.176 203 A CA 2.148 54.074 52.037 -0.186 0.000 0.631 203 A CB -0.382 18.374 19.000 -0.406 0.000 0.814 203 A HN 0.108 nan 8.150 nan 0.000 0.446 204 K N -0.688 119.656 120.400 -0.094 0.000 2.031 204 K HA -0.073 4.247 4.320 0.000 0.000 0.205 204 K C 2.458 179.023 176.600 -0.058 0.000 1.049 204 K CA 2.273 58.515 56.287 -0.076 0.000 0.939 204 K CB -0.988 31.477 32.500 -0.059 0.000 0.717 204 K HN 0.427 nan 8.250 nan 0.000 0.438 205 Q N 0.181 119.954 119.800 -0.044 0.000 2.077 205 Q HA -0.094 4.246 4.340 0.000 0.000 0.206 205 Q C 2.232 178.211 176.000 -0.035 0.000 0.989 205 Q CA 2.487 58.271 55.803 -0.032 0.000 0.853 205 Q CB -1.295 27.430 28.738 -0.022 0.000 0.907 205 Q HN 0.579 nan 8.270 nan 0.000 0.418 206 A N -1.071 121.722 122.820 -0.046 0.000 2.238 206 A HA 0.461 4.781 4.320 0.000 0.000 0.208 206 A C 2.085 179.638 177.584 -0.051 0.000 1.177 206 A CA 1.176 53.186 52.037 -0.045 0.000 0.804 206 A CB -0.548 18.421 19.000 -0.051 0.000 0.823 206 A HN 1.887 nan 8.150 nan 0.000 0.482 207 G N -1.271 107.494 108.800 -0.060 0.000 2.160 207 G HA2 -0.268 3.692 3.960 0.000 0.000 0.251 207 G HA3 -0.268 3.692 3.960 0.000 0.000 0.251 207 G C 0.707 175.566 174.900 -0.069 0.000 1.008 207 G CA 0.622 45.691 45.100 -0.050 0.000 0.724 207 G HN 0.868 nan 8.290 nan 0.000 0.514 208 L N 0.104 121.250 121.223 -0.128 0.000 2.095 208 L HA 0.465 4.805 4.340 0.000 0.000 0.204 208 L C 1.618 178.373 176.870 -0.191 0.000 1.080 208 L CA 2.151 56.880 54.840 -0.185 0.000 0.759 208 L CB 0.073 41.946 42.059 -0.310 0.000 0.914 208 L HN 0.896 nan 8.230 nan 0.000 0.439 209 V N -2.991 116.805 119.914 -0.197 0.000 2.919 209 V HA 0.639 4.759 4.120 0.000 0.000 0.316 209 V C 0.523 176.576 176.094 -0.069 0.000 1.077 209 V CA 0.130 62.359 62.300 -0.118 0.000 0.977 209 V CB 1.484 33.228 31.823 -0.132 0.000 1.039 209 V HN 0.245 nan 8.190 nan 0.000 0.441 210 S N 0.453 116.137 115.700 -0.026 0.000 2.629 210 S HA 0.459 4.929 4.470 0.000 0.000 0.236 210 S C 0.095 174.623 174.600 -0.121 0.000 1.010 210 S CA -0.245 57.935 58.200 -0.034 0.000 0.981 210 S CB -0.169 63.050 63.200 0.031 0.000 0.919 210 S HN 0.905 nan 8.310 nan 0.000 0.514 211 K N 0.647 120.917 120.400 -0.218 0.000 2.572 211 K HA 0.513 4.833 4.320 0.000 0.000 0.263 211 K C -2.098 174.323 176.600 -0.298 0.000 0.932 211 K CA -0.534 55.518 56.287 -0.391 0.000 0.838 211 K CB 1.714 33.645 32.500 -0.948 0.000 1.366 211 K HN 0.217 nan 8.250 nan 0.000 0.425 212 I N 2.894 123.336 120.570 -0.214 0.000 2.474 212 I HA 0.471 4.642 4.170 0.000 0.000 0.294 212 I C -0.579 175.467 176.117 -0.119 0.000 1.005 212 I CA -0.860 60.366 61.300 -0.122 0.000 1.113 212 I CB 1.757 39.718 38.000 -0.065 0.000 1.289 212 I HN 0.566 nan 8.210 nan 0.000 0.436 213 C N 5.050 124.307 119.300 -0.071 0.000 2.889 213 C HA 0.534 4.995 4.460 0.000 0.000 0.307 213 C C -2.554 172.427 174.990 -0.016 0.000 1.251 213 C CA -1.491 57.502 59.018 -0.043 0.000 1.593 213 C CB 1.963 29.695 27.740 -0.014 0.000 2.104 213 C HN 0.422 nan 8.230 nan 0.000 0.476 214 P HA 0.113 nan 4.420 nan 0.000 0.268 214 P C 0.767 178.067 177.300 0.000 0.000 1.205 214 P CA 0.136 63.233 63.100 -0.005 0.000 0.771 214 P CB 0.429 32.127 31.700 -0.003 0.000 0.858 215 V N 2.551 122.462 119.914 -0.006 0.000 2.324 215 V HA -0.289 3.831 4.120 0.000 0.000 0.250 215 V C 1.939 178.032 176.094 -0.001 0.000 1.060 215 V CA 2.072 64.367 62.300 -0.009 0.000 1.042 215 V CB -1.204 30.607 31.823 -0.021 0.000 0.650 215 V HN 0.575 nan 8.190 nan 0.000 0.450 216 E N 0.661 120.861 120.200 -0.001 0.000 2.118 216 E HA -0.163 4.187 4.350 0.000 0.000 0.195 216 E C 2.056 178.661 176.600 0.009 0.000 0.992 216 E CA 1.832 58.233 56.400 0.002 0.000 0.804 216 E CB -0.378 29.322 29.700 0.001 0.000 0.741 216 E HN 0.815 nan 8.360 nan 0.000 0.458 217 T N -1.895 112.668 114.554 0.014 0.000 3.129 217 T HA 0.202 4.552 4.350 0.000 0.000 0.267 217 T C 1.356 176.081 174.700 0.042 0.000 1.018 217 T CA -0.380 61.734 62.100 0.023 0.000 0.903 217 T CB 0.048 68.929 68.868 0.021 0.000 1.067 217 T HN -0.008 nan 8.240 nan 0.000 0.549 218 L N 2.073 123.322 121.223 0.043 0.000 1.955 218 L HA 0.045 4.385 4.340 0.000 0.000 0.213 218 L C 2.426 179.350 176.870 0.089 0.000 1.072 218 L CA 1.740 56.624 54.840 0.074 0.000 0.755 218 L CB -0.989 41.104 42.059 0.057 0.000 0.888 218 L HN 0.189 nan 8.230 nan 0.000 0.432 219 V N -0.054 119.893 119.914 0.054 0.000 2.392 219 V HA -0.313 3.807 4.120 0.000 0.000 0.249 219 V C 2.631 178.740 176.094 0.024 0.000 1.059 219 V CA 2.005 64.326 62.300 0.035 0.000 1.051 219 V CB -0.777 31.059 31.823 0.022 0.000 0.658 219 V HN 0.606 nan 8.190 nan 0.000 0.455 220 E N -0.122 120.096 120.200 0.031 0.000 2.051 220 E HA -0.237 4.113 4.350 0.000 0.000 0.192 220 E C 2.265 178.892 176.600 0.044 0.000 0.991 220 E CA 1.340 57.756 56.400 0.026 0.000 0.799 220 E CB 0.029 29.744 29.700 0.025 0.000 0.748 220 E HN 0.593 nan 8.360 nan 0.000 0.449 221 E N 0.230 120.483 120.200 0.088 0.000 2.106 221 E HA -0.167 4.183 4.350 0.000 0.000 0.192 221 E C 1.967 178.650 176.600 0.140 0.000 0.984 221 E CA 0.977 57.473 56.400 0.160 0.000 0.806 221 E CB -0.363 29.483 29.700 0.244 0.000 0.750 221 E HN 0.341 nan 8.360 nan 0.000 0.458 222 A N 1.248 124.100 122.820 0.052 0.000 1.902 222 A HA -0.153 4.167 4.320 0.000 0.000 0.217 222 A C 2.353 179.831 177.584 -0.177 0.000 1.181 222 A CA 1.211 53.118 52.037 -0.217 0.000 0.623 222 A CB -0.667 18.244 19.000 -0.148 0.000 0.818 222 A HN 0.173 nan 8.150 nan 0.000 0.443 223 I N -0.609 119.912 120.570 -0.081 0.000 2.252 223 I HA -0.300 3.870 4.170 0.000 0.000 0.245 223 I C 2.798 178.879 176.117 -0.060 0.000 1.102 223 I CA 1.434 62.689 61.300 -0.075 0.000 1.385 223 I CB -0.416 37.555 38.000 -0.048 0.000 1.064 223 I HN 0.415 nan 8.210 nan 0.000 0.414 224 Q N -0.314 119.470 119.800 -0.025 0.000 2.061 224 Q HA -0.288 4.052 4.340 0.000 0.000 0.204 224 Q C 2.554 178.545 176.000 -0.015 0.000 0.984 224 Q CA 2.077 57.877 55.803 -0.004 0.000 0.846 224 Q CB -0.539 28.216 28.738 0.029 0.000 0.902 224 Q HN 0.664 nan 8.270 nan 0.000 0.421 225 C N 0.475 119.755 119.300 -0.033 0.000 2.413 225 C HA -0.128 4.332 4.460 0.000 0.000 0.276 225 C C 2.874 177.807 174.990 -0.095 0.000 1.236 225 C CA 1.134 60.116 59.018 -0.061 0.000 1.735 225 C CB -1.082 26.551 27.740 -0.179 0.000 2.031 225 C HN 0.592 nan 8.230 nan 0.000 0.474 226 A N -0.302 122.437 122.820 -0.134 0.000 1.940 226 A HA -0.225 4.095 4.320 0.000 0.000 0.219 226 A C 2.132 179.669 177.584 -0.079 0.000 1.176 226 A CA 2.044 54.011 52.037 -0.116 0.000 0.631 226 A CB -0.865 18.055 19.000 -0.134 0.000 0.814 226 A HN 0.828 nan 8.150 nan 0.000 0.446 227 E N -0.194 119.970 120.200 -0.061 0.000 2.106 227 E HA -0.165 4.185 4.350 0.000 0.000 0.192 227 E C 1.934 178.521 176.600 -0.022 0.000 0.984 227 E CA 1.219 57.595 56.400 -0.040 0.000 0.806 227 E CB -0.052 29.632 29.700 -0.027 0.000 0.750 227 E HN 0.632 nan 8.360 nan 0.000 0.458 228 K N 0.193 120.584 120.400 -0.017 0.000 2.026 228 K HA -0.117 4.203 4.320 0.000 0.000 0.208 228 K C 2.156 178.746 176.600 -0.017 0.000 1.048 228 K CA 1.342 57.627 56.287 -0.003 0.000 0.929 228 K CB -0.116 32.388 32.500 0.006 0.000 0.713 228 K HN 0.205 nan 8.250 nan 0.000 0.439 229 I N 1.102 121.651 120.570 -0.035 0.000 2.226 229 I HA -0.274 3.897 4.170 0.000 0.000 0.245 229 I C 2.446 178.529 176.117 -0.057 0.000 1.100 229 I CA 1.034 62.303 61.300 -0.051 0.000 1.374 229 I CB -0.358 37.607 38.000 -0.058 0.000 1.057 229 I HN 0.159 nan 8.210 nan 0.000 0.413 230 A N 0.040 122.831 122.820 -0.049 0.000 2.019 230 A HA -0.180 4.140 4.320 0.000 0.000 0.219 230 A C 2.446 180.018 177.584 -0.020 0.000 1.164 230 A CA 1.992 54.004 52.037 -0.042 0.000 0.644 230 A CB -0.583 18.392 19.000 -0.043 0.000 0.805 230 A HN 0.409 nan 8.150 nan 0.000 0.449 231 S N 0.701 116.400 115.700 -0.002 0.000 2.382 231 S HA -0.079 4.391 4.470 0.000 0.000 0.228 231 S C 0.967 175.595 174.600 0.048 0.000 1.027 231 S CA 0.508 58.739 58.200 0.052 0.000 0.991 231 S CB -0.400 62.843 63.200 0.072 0.000 0.823 231 S HN 0.682 nan 8.310 nan 0.000 0.469 232 N N 1.711 120.352 118.700 -0.099 0.000 2.317 232 N HA 0.078 4.818 4.740 0.000 0.000 0.245 232 N C 0.005 175.220 175.510 -0.493 0.000 1.294 232 N CA 0.087 52.901 53.050 -0.394 0.000 0.924 232 N CB 0.080 38.383 38.487 -0.308 0.000 1.186 232 N HN 0.131 nan 8.380 nan 0.000 0.495 233 S N -0.118 115.062 115.700 -0.868 0.000 2.525 233 S HA 0.163 4.633 4.470 0.000 0.000 0.285 233 S C 1.435 175.900 174.600 -0.225 0.000 1.283 233 S CA -0.019 57.901 58.200 -0.466 0.000 1.072 233 S CB 0.170 63.098 63.200 -0.453 0.000 0.867 233 S HN 0.573 nan 8.310 nan 0.000 0.492 234 K N 5.185 125.517 120.400 -0.113 0.000 2.057 234 K HA -0.083 4.237 4.320 0.000 0.000 0.207 234 K C 1.949 178.513 176.600 -0.060 0.000 1.049 234 K CA 1.838 58.084 56.287 -0.070 0.000 0.931 234 K CB -1.144 31.337 32.500 -0.031 0.000 0.714 234 K HN 0.878 nan 8.250 nan 0.000 0.440 235 I N 0.255 120.794 120.570 -0.052 0.000 2.226 235 I HA -0.203 3.967 4.170 0.000 0.000 0.245 235 I C 2.120 178.206 176.117 -0.052 0.000 1.100 235 I CA 1.161 62.438 61.300 -0.038 0.000 1.374 235 I CB 0.179 38.165 38.000 -0.023 0.000 1.057 235 I HN 0.174 nan 8.210 nan 0.000 0.413 236 V N 0.067 119.928 119.914 -0.088 0.000 2.591 236 V HA -0.176 3.944 4.120 0.000 0.000 0.249 236 V C 2.399 178.441 176.094 -0.086 0.000 1.053 236 V CA 1.197 63.441 62.300 -0.094 0.000 1.068 236 V CB -0.065 31.674 31.823 -0.140 0.000 0.689 236 V HN 0.290 nan 8.190 nan 0.000 0.462 237 V N 0.649 120.499 119.914 -0.106 0.000 2.287 237 V HA -0.293 3.827 4.120 0.000 0.000 0.248 237 V C 2.773 178.840 176.094 -0.045 0.000 1.053 237 V CA 2.161 64.412 62.300 -0.081 0.000 1.027 237 V CB -1.073 30.696 31.823 -0.090 0.000 0.646 237 V HN 0.562 nan 8.190 nan 0.000 0.447 238 A N -0.627 122.171 122.820 -0.037 0.000 1.908 238 A HA -0.282 4.038 4.320 0.000 0.000 0.218 238 A C 2.211 179.791 177.584 -0.007 0.000 1.181 238 A CA 2.495 54.522 52.037 -0.016 0.000 0.627 238 A CB -0.475 18.518 19.000 -0.011 0.000 0.818 238 A HN 0.541 nan 8.150 nan 0.000 0.445 239 M N -0.844 118.750 119.600 -0.010 0.000 2.156 239 M HA -0.026 4.454 4.480 0.000 0.000 0.264 239 M C 2.538 178.841 176.300 0.004 0.000 1.067 239 M CA 1.156 56.457 55.300 0.002 0.000 1.131 239 M CB -0.381 32.222 32.600 0.006 0.000 1.368 239 M HN 0.438 nan 8.290 nan 0.000 0.416 240 A N 0.964 123.782 122.820 -0.005 0.000 1.908 240 A HA -0.240 4.080 4.320 0.000 0.000 0.218 240 A C 2.143 179.727 177.584 -0.000 0.000 1.181 240 A CA 2.227 54.262 52.037 -0.003 0.000 0.627 240 A CB -0.702 18.289 19.000 -0.015 0.000 0.818 240 A HN 0.480 nan 8.150 nan 0.000 0.445 241 K N -0.299 120.102 120.400 0.001 0.000 2.002 241 K HA -0.206 4.114 4.320 0.000 0.000 0.209 241 K C 2.017 178.631 176.600 0.023 0.000 1.048 241 K CA 1.790 58.084 56.287 0.013 0.000 0.930 241 K CB -0.255 32.252 32.500 0.011 0.000 0.714 241 K HN 0.525 nan 8.250 nan 0.000 0.438 242 E N -0.069 120.143 120.200 0.020 0.000 2.118 242 E HA -0.201 4.149 4.350 0.000 0.000 0.195 242 E C 1.907 178.518 176.600 0.019 0.000 0.992 242 E CA 1.405 57.820 56.400 0.025 0.000 0.804 242 E CB -0.062 29.650 29.700 0.021 0.000 0.741 242 E HN 0.336 nan 8.360 nan 0.000 0.458 243 S N -0.837 114.868 115.700 0.008 0.000 2.355 243 S HA -0.114 4.356 4.470 0.000 0.000 0.222 243 S C 1.988 176.574 174.600 -0.024 0.000 1.031 243 S CA 1.108 59.303 58.200 -0.008 0.000 0.993 243 S CB -0.155 63.040 63.200 -0.008 0.000 0.859 243 S HN 0.172 nan 8.310 nan 0.000 0.453 244 V N 3.085 122.991 119.914 -0.014 0.000 2.287 244 V HA -0.174 3.946 4.120 0.000 0.000 0.248 244 V C 2.475 178.565 176.094 -0.005 0.000 1.053 244 V CA 2.045 64.330 62.300 -0.024 0.000 1.027 244 V CB -0.944 30.887 31.823 0.012 0.000 0.646 244 V HN 0.508 nan 8.190 nan 0.000 0.447 245 N N 0.393 119.134 118.700 0.069 0.000 2.205 245 N HA -0.156 4.584 4.740 0.000 0.000 0.186 245 N C 1.873 177.453 175.510 0.116 0.000 1.015 245 N CA 1.595 54.737 53.050 0.154 0.000 0.862 245 N CB -0.477 38.084 38.487 0.122 0.000 0.986 245 N HN 0.511 nan 8.380 nan 0.000 0.429 246 A N 0.915 123.752 122.820 0.029 0.000 2.032 246 A HA -0.095 4.225 4.320 0.000 0.000 0.221 246 A C 2.290 179.837 177.584 -0.063 0.000 1.165 246 A CA 1.872 53.908 52.037 -0.002 0.000 0.645 246 A CB -0.671 18.317 19.000 -0.020 0.000 0.807 246 A HN 0.333 nan 8.150 nan 0.000 0.453 247 A N -1.564 121.139 122.820 -0.196 0.000 2.121 247 A HA 0.119 4.439 4.320 0.000 0.000 0.218 247 A C 1.388 178.716 177.584 -0.426 0.000 1.154 247 A CA 1.067 52.883 52.037 -0.368 0.000 0.679 247 A CB -0.593 18.078 19.000 -0.549 0.000 0.795 247 A HN 0.495 nan 8.150 nan 0.000 0.458 248 F N -0.354 119.595 119.950 -0.002 0.000 2.660 248 F HA 0.232 4.759 4.527 0.000 0.000 0.302 248 F C 1.280 177.081 175.800 0.002 0.000 1.103 248 F CA 0.142 58.142 58.000 0.000 0.000 1.340 248 F CB 0.507 39.508 39.000 0.002 0.000 1.048 248 F HN 0.184 nan 8.300 nan 0.000 0.551 249 E N -0.446 119.824 120.200 0.117 0.000 2.676 249 E HA 0.299 4.649 4.350 0.000 0.000 0.225 249 E C 0.306 176.930 176.600 0.040 0.000 0.944 249 E CA 0.451 56.901 56.400 0.083 0.000 1.156 249 E CB 0.928 30.675 29.700 0.079 0.000 1.117 249 E HN 0.329 nan 8.360 nan 0.000 0.523 250 M N 0.134 119.743 119.600 0.016 0.000 2.683 250 M HA 0.245 4.725 4.480 0.000 0.000 0.274 250 M C -0.163 176.130 176.300 -0.013 0.000 1.272 250 M CA -0.851 54.449 55.300 0.001 0.000 0.833 250 M CB 2.102 34.697 32.600 -0.009 0.000 1.708 250 M HN -0.158 nan 8.290 nan 0.000 0.463 251 T N -0.832 113.714 114.554 -0.012 0.000 2.856 251 T HA 0.190 4.540 4.350 0.000 0.000 0.306 251 T C 0.841 175.521 174.700 -0.035 0.000 1.062 251 T CA -0.620 61.469 62.100 -0.020 0.000 1.083 251 T CB 0.762 69.622 68.868 -0.013 0.000 0.984 251 T HN 0.617 nan 8.240 nan 0.000 0.542 252 L N 2.232 123.430 121.223 -0.041 0.000 2.043 252 L HA -0.083 4.257 4.340 0.000 0.000 0.212 252 L C 2.686 179.529 176.870 -0.045 0.000 1.075 252 L CA 2.354 57.163 54.840 -0.052 0.000 0.752 252 L CB -1.631 40.398 42.059 -0.049 0.000 0.891 252 L HN 1.006 nan 8.230 nan 0.000 0.432 253 T N -0.450 114.084 114.554 -0.034 0.000 2.653 253 T HA -0.187 4.163 4.350 0.000 0.000 0.268 253 T C 1.674 176.355 174.700 -0.031 0.000 1.035 253 T CA 1.815 63.898 62.100 -0.030 0.000 1.154 253 T CB -0.219 68.637 68.868 -0.020 0.000 0.862 253 T HN 0.407 nan 8.240 nan 0.000 0.441 254 E N 0.313 120.497 120.200 -0.027 0.000 2.250 254 E HA 0.109 4.459 4.350 0.000 0.000 0.192 254 E C 2.532 179.112 176.600 -0.033 0.000 0.986 254 E CA 0.601 56.986 56.400 -0.024 0.000 0.849 254 E CB -0.707 28.984 29.700 -0.014 0.000 0.797 254 E HN 0.553 nan 8.360 nan 0.000 0.482 255 G N 1.312 110.086 108.800 -0.043 0.000 2.459 255 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 255 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 255 G C 1.862 176.725 174.900 -0.063 0.000 1.183 255 G CA 1.226 46.293 45.100 -0.055 0.000 0.776 255 G HN 0.240 nan 8.290 nan 0.000 0.552 256 S N 0.359 116.019 115.700 -0.066 0.000 2.374 256 S HA -0.114 4.356 4.470 0.000 0.000 0.227 256 S C 2.270 176.820 174.600 -0.083 0.000 1.037 256 S CA 1.528 59.681 58.200 -0.079 0.000 1.024 256 S CB -0.216 62.941 63.200 -0.071 0.000 0.861 256 S HN 0.424 nan 8.310 nan 0.000 0.456 257 K N 0.368 120.731 120.400 -0.062 0.000 2.057 257 K HA -0.074 4.246 4.320 0.000 0.000 0.207 257 K C 2.139 178.699 176.600 -0.067 0.000 1.049 257 K CA 1.042 57.294 56.287 -0.059 0.000 0.931 257 K CB -0.376 32.106 32.500 -0.030 0.000 0.714 257 K HN 0.217 nan 8.250 nan 0.000 0.440 258 L N 1.848 123.040 121.223 -0.051 0.000 2.027 258 L HA -0.142 4.198 4.340 0.000 0.000 0.206 258 L C 2.251 179.091 176.870 -0.050 0.000 1.074 258 L CA 1.782 56.598 54.840 -0.039 0.000 0.745 258 L CB -0.535 41.510 42.059 -0.024 0.000 0.898 258 L HN 0.178 nan 8.230 nan 0.000 0.433 259 E N -0.438 119.725 120.200 -0.062 0.000 2.049 259 E HA -0.276 4.074 4.350 0.000 0.000 0.198 259 E C 2.076 178.628 176.600 -0.080 0.000 1.007 259 E CA 1.471 57.837 56.400 -0.058 0.000 0.809 259 E CB -0.010 29.643 29.700 -0.078 0.000 0.749 259 E HN 0.396 nan 8.360 nan 0.000 0.450 260 K N 0.598 120.893 120.400 -0.175 0.000 2.044 260 K HA -0.205 4.115 4.320 0.000 0.000 0.210 260 K C 2.178 178.461 176.600 -0.528 0.000 1.049 260 K CA 1.532 57.596 56.287 -0.371 0.000 0.927 260 K CB -0.271 31.982 32.500 -0.412 0.000 0.713 260 K HN 0.139 nan 8.250 nan 0.000 0.443 261 K N 0.631 120.864 120.400 -0.278 0.000 2.057 261 K HA -0.046 4.274 4.320 0.000 0.000 0.206 261 K C 2.292 178.889 176.600 -0.004 0.000 1.050 261 K CA 0.897 57.113 56.287 -0.119 0.000 0.935 261 K CB -0.120 32.371 32.500 -0.015 0.000 0.715 261 K HN 0.042 nan 8.250 nan 0.000 0.439 262 L N -0.205 121.023 121.223 0.007 0.000 2.056 262 L HA -0.148 4.192 4.340 0.000 0.000 0.207 262 L C 2.311 179.249 176.870 0.113 0.000 1.078 262 L CA 0.964 55.838 54.840 0.056 0.000 0.749 262 L CB -0.428 41.657 42.059 0.042 0.000 0.901 262 L HN 0.128 nan 8.230 nan 0.000 0.433 263 F N -0.111 119.821 119.950 -0.030 0.000 2.161 263 F HA -0.287 4.240 4.527 0.000 0.000 0.300 263 F C 2.285 178.271 175.800 0.310 0.000 1.089 263 F CA 1.487 59.530 58.000 0.071 0.000 1.282 263 F CB -0.233 38.753 39.000 -0.024 0.000 1.010 263 F HN -0.010 nan 8.300 nan 0.000 0.485 264 Y N 0.102 120.451 120.300 0.082 0.000 2.263 264 Y HA -0.092 4.458 4.550 0.000 0.000 0.292 264 Y C 2.862 178.801 175.900 0.065 0.000 1.130 264 Y CA 0.807 58.892 58.100 -0.025 0.000 1.179 264 Y CB -1.546 36.914 38.460 -0.000 0.000 0.998 264 Y HN 0.028 nan 8.280 nan 0.000 0.532 265 S N -0.280 115.545 115.700 0.209 0.000 2.387 265 S HA -0.225 4.245 4.470 0.000 0.000 0.230 265 S C 2.219 176.877 174.600 0.096 0.000 1.035 265 S CA 1.967 60.245 58.200 0.129 0.000 1.014 265 S CB -0.813 62.437 63.200 0.083 0.000 0.836 265 S HN 0.747 nan 8.310 nan 0.000 0.466 266 T N -0.103 114.488 114.554 0.060 0.000 2.778 266 T HA -0.105 4.245 4.350 0.000 0.000 0.269 266 T C 1.311 175.925 174.700 -0.143 0.000 1.050 266 T CA 1.112 63.168 62.100 -0.074 0.000 1.137 266 T CB -0.734 68.018 68.868 -0.193 0.000 0.860 266 T HN 0.346 nan 8.240 nan 0.000 0.468 267 F N 1.685 121.567 119.950 -0.114 0.000 2.699 267 F HA 0.463 4.990 4.527 0.000 0.000 0.298 267 F C 2.558 178.328 175.800 -0.049 0.000 1.154 267 F CA -0.018 57.926 58.000 -0.093 0.000 1.457 267 F CB -0.498 38.426 39.000 -0.126 0.000 1.106 267 F HN 0.296 nan 8.300 nan 0.000 0.585 268 A N -0.611 122.273 122.820 0.105 0.000 2.123 268 A HA 0.023 4.343 4.320 0.000 0.000 0.214 268 A C 1.375 178.974 177.584 0.026 0.000 1.152 268 A CA 0.921 52.994 52.037 0.060 0.000 0.728 268 A CB -0.924 18.108 19.000 0.054 0.000 0.814 268 A HN 0.260 nan 8.150 nan 0.000 0.464 269 T N -3.196 111.357 114.554 -0.001 0.000 2.928 269 T HA 0.375 4.725 4.350 0.000 0.000 0.284 269 T C 0.121 174.812 174.700 -0.015 0.000 1.008 269 T CA -0.267 61.827 62.100 -0.010 0.000 1.057 269 T CB 1.272 70.126 68.868 -0.023 0.000 1.018 269 T HN 0.105 nan 8.240 nan 0.000 0.493 270 D N 1.046 121.449 120.400 0.006 0.000 2.149 270 D HA -0.050 4.590 4.640 0.000 0.000 0.201 270 D C 1.398 177.718 176.300 0.032 0.000 0.972 270 D CA 0.960 54.968 54.000 0.014 0.000 0.835 270 D CB -0.182 40.631 40.800 0.021 0.000 0.966 270 D HN 0.623 nan 8.370 nan 0.000 0.476 271 D N 0.132 120.574 120.400 0.071 0.000 2.309 271 D HA -0.115 4.525 4.640 0.000 0.000 0.212 271 D C 1.947 178.351 176.300 0.174 0.000 0.968 271 D CA 0.391 54.509 54.000 0.197 0.000 0.882 271 D CB 0.067 41.002 40.800 0.224 0.000 0.918 271 D HN 0.154 nan 8.370 nan 0.000 0.503 272 R N 1.131 121.633 120.500 0.003 0.000 2.090 272 R HA -0.007 4.333 4.340 0.000 0.000 0.219 272 R C 1.880 178.117 176.300 -0.105 0.000 1.100 272 R CA 0.684 56.722 56.100 -0.104 0.000 0.991 272 R CB -0.110 29.997 30.300 -0.321 0.000 0.893 272 R HN 0.011 nan 8.270 nan 0.000 0.443 273 K N 0.627 120.974 120.400 -0.088 0.000 2.074 273 K HA -0.225 4.095 4.320 0.000 0.000 0.209 273 K C 1.862 178.452 176.600 -0.018 0.000 1.048 273 K CA 2.108 58.368 56.287 -0.045 0.000 0.926 273 K CB -0.041 32.448 32.500 -0.019 0.000 0.713 273 K HN 0.066 nan 8.250 nan 0.000 0.444 274 E N -0.365 119.831 120.200 -0.007 0.000 2.107 274 E HA -0.067 4.283 4.350 0.000 0.000 0.191 274 E C 1.745 178.315 176.600 -0.050 0.000 0.982 274 E CA 1.573 57.950 56.400 -0.039 0.000 0.809 274 E CB -0.400 29.261 29.700 -0.065 0.000 0.756 274 E HN 0.393 nan 8.360 nan 0.000 0.459 275 G N 0.205 109.034 108.800 0.047 0.000 2.394 275 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 275 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 275 G C 1.640 176.594 174.900 0.091 0.000 1.165 275 G CA 0.881 46.055 45.100 0.123 0.000 0.784 275 G HN 0.248 nan 8.290 nan 0.000 0.535 276 M N 1.054 120.683 119.600 0.048 0.000 2.236 276 M HA -0.013 4.467 4.480 0.000 0.000 0.266 276 M C 2.922 179.290 176.300 0.113 0.000 1.070 276 M CA 1.665 57.001 55.300 0.061 0.000 1.137 276 M CB -0.272 32.329 32.600 0.002 0.000 1.378 276 M HN 0.394 nan 8.290 nan 0.000 0.426 277 T N -1.547 113.044 114.554 0.062 0.000 2.951 277 T HA 0.078 4.428 4.350 0.000 0.000 0.268 277 T C 1.810 176.540 174.700 0.049 0.000 1.073 277 T CA 0.961 63.094 62.100 0.055 0.000 1.134 277 T CB -0.376 68.505 68.868 0.022 0.000 0.884 277 T HN 0.323 nan 8.240 nan 0.000 0.479 278 A N 0.695 123.536 122.820 0.036 0.000 1.930 278 A HA 0.147 4.467 4.320 0.000 0.000 0.217 278 A C 1.976 179.598 177.584 0.063 0.000 1.175 278 A CA 1.095 53.140 52.037 0.012 0.000 0.627 278 A CB -1.027 17.946 19.000 -0.044 0.000 0.815 278 A HN 0.540 nan 8.150 nan 0.000 0.443 279 F N 0.576 120.518 119.950 -0.013 0.000 2.113 279 F HA -0.116 4.411 4.527 0.000 0.000 0.297 279 F C 2.144 177.947 175.800 0.004 0.000 1.103 279 F CA 1.974 59.977 58.000 0.003 0.000 1.248 279 F CB -0.089 38.923 39.000 0.020 0.000 0.999 279 F HN 0.016 nan 8.300 nan 0.000 0.475 280 V N 0.159 120.197 119.914 0.206 0.000 2.626 280 V HA -0.225 3.895 4.120 0.000 0.000 0.252 280 V C 1.607 177.692 176.094 -0.016 0.000 1.067 280 V CA 1.891 64.249 62.300 0.097 0.000 1.081 280 V CB -0.720 31.188 31.823 0.141 0.000 0.686 280 V HN 0.346 nan 8.190 nan 0.000 0.468 281 E N -0.371 119.817 120.200 -0.020 0.000 2.476 281 E HA 0.049 4.399 4.350 0.000 0.000 0.191 281 E C 0.009 176.561 176.600 -0.081 0.000 1.064 281 E CA -0.142 56.233 56.400 -0.042 0.000 0.866 281 E CB 0.190 29.875 29.700 -0.024 0.000 0.952 281 E HN 0.392 nan 8.360 nan 0.000 0.492 282 K N 0.514 120.827 120.400 -0.144 0.000 3.974 282 K HA -0.218 4.102 4.320 0.000 0.000 0.280 282 K C -0.431 176.102 176.600 -0.112 0.000 0.949 282 K CA 1.247 57.426 56.287 -0.180 0.000 0.817 282 K CB -2.223 30.183 32.500 -0.157 0.000 1.535 282 K HN 0.652 nan 8.250 nan 0.000 0.444 283 R N -3.040 117.404 120.500 -0.092 0.000 2.741 283 R HA 0.757 5.097 4.340 0.000 0.000 0.274 283 R C -0.500 175.771 176.300 -0.048 0.000 1.029 283 R CA -0.742 55.321 56.100 -0.062 0.000 0.880 283 R CB 0.768 31.034 30.300 -0.056 0.000 1.264 283 R HN 0.255 nan 8.270 nan 0.000 0.465 284 K N 0.623 120.995 120.400 -0.047 0.000 2.249 284 K HA 0.699 5.019 4.320 0.000 0.000 0.280 284 K C -0.013 176.523 176.600 -0.107 0.000 1.033 284 K CA -0.078 56.178 56.287 -0.051 0.000 0.946 284 K CB 0.929 33.407 32.500 -0.036 0.000 1.005 284 K HN 0.741 nan 8.250 nan 0.000 0.469 285 A N 1.796 124.509 122.820 -0.178 0.000 2.295 285 A HA 0.594 4.914 4.320 0.000 0.000 0.318 285 A C -0.180 177.113 177.584 -0.485 0.000 1.134 285 A CA -0.610 51.195 52.037 -0.387 0.000 0.827 285 A CB 0.620 19.248 19.000 -0.620 0.000 1.136 285 A HN 0.747 nan 8.150 nan 0.000 0.493 286 N N 1.112 119.531 118.700 -0.469 0.000 2.626 286 N HA 0.448 5.188 4.740 0.000 0.000 0.242 286 N C -1.751 173.573 175.510 -0.309 0.000 1.005 286 N CA -0.309 52.558 53.050 -0.305 0.000 0.905 286 N CB -0.078 38.320 38.487 -0.148 0.000 1.128 286 N HN 0.370 nan 8.380 nan 0.000 0.512 287 F N 0.861 120.809 119.950 -0.005 0.000 2.396 287 F HA 0.253 4.780 4.527 0.000 0.000 0.343 287 F C 1.612 177.407 175.800 -0.008 0.000 1.104 287 F CA -0.469 57.525 58.000 -0.009 0.000 1.161 287 F CB 1.222 40.216 39.000 -0.010 0.000 1.146 287 F HN 0.139 nan 8.300 nan 0.000 0.522 288 K N 0.321 120.827 120.400 0.176 0.000 2.455 288 K HA 0.115 4.435 4.320 0.000 0.000 0.206 288 K C -0.686 175.962 176.600 0.079 0.000 1.027 288 K CA -0.189 56.155 56.287 0.095 0.000 1.113 288 K CB -0.713 31.820 32.500 0.055 0.000 0.850 288 K HN 0.781 nan 8.250 nan 0.000 0.503 289 D N 1.306 121.761 120.400 0.092 0.000 2.689 289 D HA -0.191 4.449 4.640 0.000 0.000 0.237 289 D C 0.007 176.324 176.300 0.028 0.000 1.148 289 D CA 1.193 55.216 54.000 0.038 0.000 0.656 289 D CB -0.853 39.962 40.800 0.025 0.000 1.050 289 D HN 0.569 nan 8.370 nan 0.000 0.426 290 Q N 0.000 119.822 119.800 0.037 0.000 2.315 290 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 290 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 290 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 290 Q HN 0.000 nan 8.270 nan 0.000 0.481