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 3kst_1_A DATA FIRST_RESID 40 DATA SEQUENCE SVETNYLPIA DPYVXFYNNK YYAYGTGGTT AGEGFACFSS DDLKNWKREG DATA SEQUENCE QALSATDSYG TWGFWAPEVY YVESKKKFYL FYSAEEHICV ATSTTPEGPF DATA SEQUENCE RQEVKQPIWS EKSIDTSLFI DDDGTPYLYF VRFTDGNVIW VAQXTDDLXS DATA SEQUENCE IKTETLNQCI KAEVSWELLQ GKVAEGPSLL KKNGVYYLIY SANHYENKGY DATA SEQUENCE GVGYATSDTP XGPWVKYSKN PLLQGDAATG LVGTGHGAPF QCKDGSWKYI DATA SEQUENCE FHAHWSAAEI QPRTSYIKDF AISDQGVVTI SGTVIKPRVL K 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.619 174.600 0.031 0.000 1.055 40 S CA 0.000 58.214 58.200 0.023 0.000 1.107 40 S CB 0.000 63.214 63.200 0.023 0.000 0.593 41 V N 2.082 122.015 119.914 0.032 0.000 2.432 41 V HA 0.389 4.509 4.120 -0.000 0.000 0.275 41 V C 1.510 177.636 176.094 0.054 0.000 1.043 41 V CA 0.009 62.332 62.300 0.040 0.000 0.925 41 V CB 1.046 32.887 31.823 0.030 0.000 0.985 41 V HN 1.089 nan 8.190 nan 0.000 0.466 42 E N 3.038 123.280 120.200 0.069 0.000 2.057 42 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 42 E C 0.736 177.394 176.600 0.097 0.000 0.969 42 E CA 0.907 57.357 56.400 0.083 0.000 0.812 42 E CB 0.494 30.255 29.700 0.102 0.000 0.777 42 E HN 0.696 nan 8.360 nan 0.000 0.455 43 T N -0.789 113.827 114.554 0.103 0.000 2.923 43 T HA 0.214 4.564 4.350 -0.000 0.000 0.311 43 T C -0.703 174.033 174.700 0.060 0.000 1.183 43 T CA -0.826 61.356 62.100 0.137 0.000 1.020 43 T CB 1.248 70.235 68.868 0.198 0.000 1.165 43 T HN -0.031 nan 8.240 nan 0.000 0.482 44 N N 2.241 120.933 118.700 -0.012 0.000 2.421 44 N HA 0.173 4.913 4.740 -0.000 0.000 0.201 44 N C -0.949 174.124 175.510 -0.727 0.000 1.198 44 N CA 0.425 53.271 53.050 -0.340 0.000 0.838 44 N CB -0.148 38.089 38.487 -0.416 0.000 1.011 44 N HN 0.537 nan 8.380 nan 0.000 0.463 45 Y N -0.916 119.376 120.300 -0.013 0.000 2.638 45 Y HA 0.414 4.964 4.550 0.001 0.000 0.339 45 Y C -0.425 175.343 175.900 -0.220 0.000 1.084 45 Y CA -1.241 56.788 58.100 -0.118 0.000 1.068 45 Y CB 1.051 39.504 38.460 -0.011 0.000 1.294 45 Y HN -0.244 nan 8.280 nan 0.000 0.480 46 L N 5.459 126.542 121.223 -0.233 0.000 2.272 46 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 46 L C -2.487 174.144 176.870 -0.397 0.000 1.045 46 L CA -2.612 51.919 54.840 -0.514 0.000 0.842 46 L CB 0.807 42.382 42.059 -0.807 0.000 1.224 46 L HN 0.269 nan 8.230 nan 0.000 0.430 47 P HA 0.160 nan 4.420 nan 0.000 0.218 47 P C -0.728 176.519 177.300 -0.089 0.000 1.793 47 P CA 0.160 63.197 63.100 -0.104 0.000 0.941 47 P CB -0.625 31.080 31.700 0.007 0.000 1.919 48 I N -2.879 117.603 120.570 -0.148 0.000 2.934 48 I HA 0.894 5.063 4.170 -0.000 0.000 0.306 48 I C -0.985 175.110 176.117 -0.037 0.000 1.110 48 I CA -1.691 59.577 61.300 -0.053 0.000 1.019 48 I CB 2.474 40.446 38.000 -0.046 0.000 1.227 48 I HN -0.117 nan 8.210 nan 0.000 0.434 49 A N 2.072 124.884 122.820 -0.012 0.000 2.282 49 A HA 0.605 4.925 4.320 -0.000 0.000 0.324 49 A C -0.306 177.326 177.584 0.080 0.000 1.119 49 A CA -0.327 51.692 52.037 -0.029 0.000 0.880 49 A CB 0.367 19.192 19.000 -0.293 0.000 1.294 49 A HN 0.940 nan 8.150 nan 0.000 0.493 50 D N -0.561 119.996 120.400 0.262 0.000 2.686 50 D HA -0.113 4.527 4.640 -0.000 0.000 0.235 50 D C -2.193 174.105 176.300 -0.005 0.000 1.160 50 D CA 1.224 55.141 54.000 -0.138 0.000 0.645 50 D CB -1.785 38.657 40.800 -0.597 0.000 1.039 50 D HN 0.440 nan 8.370 nan 0.000 0.423 51 P HA 0.115 nan 4.420 nan 0.000 0.269 51 P C -0.640 176.752 177.300 0.154 0.000 1.209 51 P CA 0.007 63.148 63.100 0.068 0.000 0.776 51 P CB 0.626 32.295 31.700 -0.051 0.000 0.876 52 Y N 2.068 122.391 120.300 0.037 0.000 2.457 52 Y HA 0.453 5.003 4.550 -0.000 0.000 0.343 52 Y C -0.996 174.950 175.900 0.077 0.000 0.994 52 Y CA -0.610 57.540 58.100 0.084 0.000 1.031 52 Y CB 1.726 40.257 38.460 0.118 0.000 1.246 52 Y HN 0.154 nan 8.280 nan 0.000 0.449 56 Y N 6.588 126.794 120.300 -0.157 0.000 2.406 56 Y HA 0.353 4.903 4.550 -0.000 0.000 0.340 56 Y C 0.540 176.287 175.900 -0.255 0.000 0.975 56 Y CA -0.840 57.196 58.100 -0.106 0.000 1.056 56 Y CB 1.251 39.836 38.460 0.209 0.000 1.210 56 Y HN 0.711 nan 8.280 nan 0.000 0.448 57 N N 4.572 122.697 118.700 -0.957 0.000 2.689 57 N HA -0.358 4.382 4.740 -0.000 0.000 0.263 57 N C 0.169 175.409 175.510 -0.449 0.000 0.987 57 N CA 1.564 54.227 53.050 -0.644 0.000 0.782 57 N CB -1.227 36.983 38.487 -0.462 0.000 0.903 57 N HN 1.386 nan 8.380 nan 0.000 0.547 58 N N -1.117 117.176 118.700 -0.679 0.000 2.725 58 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 58 N C -0.178 175.135 175.510 -0.329 0.000 1.103 58 N CA 2.095 54.888 53.050 -0.429 0.000 0.707 58 N CB -1.185 37.201 38.487 -0.168 0.000 1.043 58 N HN 0.784 nan 8.380 nan 0.000 0.553 59 K N -0.864 119.233 120.400 -0.506 0.000 2.535 59 K HA 0.666 4.986 4.320 -0.000 0.000 0.251 59 K C -1.424 174.894 176.600 -0.470 0.000 0.942 59 K CA -0.642 55.391 56.287 -0.422 0.000 0.798 59 K CB 0.880 33.170 32.500 -0.350 0.000 1.267 59 K HN 0.301 nan 8.250 nan 0.000 0.434 60 Y N 2.742 122.924 120.300 -0.197 0.000 2.304 60 Y HA 0.364 4.914 4.550 -0.001 0.000 0.328 60 Y C -0.456 175.258 175.900 -0.309 0.000 1.123 60 Y CA 0.182 58.227 58.100 -0.092 0.000 1.218 60 Y CB 0.792 39.159 38.460 -0.155 0.000 1.207 60 Y HN 0.368 nan 8.280 nan 0.000 0.495 61 Y N 1.161 121.673 120.300 0.355 0.000 2.338 61 Y HA 0.667 5.217 4.550 0.000 0.000 0.333 61 Y C -0.174 175.750 175.900 0.040 0.000 0.968 61 Y CA -1.231 56.986 58.100 0.196 0.000 1.123 61 Y CB 1.538 40.111 38.460 0.190 0.000 1.165 61 Y HN 0.675 nan 8.280 nan 0.000 0.452 62 A N 3.552 126.379 122.820 0.012 0.000 2.317 62 A HA 0.858 5.178 4.320 -0.000 0.000 0.327 62 A C -1.820 175.518 177.584 -0.410 0.000 1.178 62 A CA -0.613 51.309 52.037 -0.193 0.000 0.817 62 A CB 0.439 19.151 19.000 -0.480 0.000 1.189 62 A HN 0.688 nan 8.150 nan 0.000 0.489 63 Y N 0.560 120.950 120.300 0.150 0.000 2.457 63 Y HA 0.677 5.228 4.550 0.000 0.000 0.343 63 Y C 0.664 176.602 175.900 0.064 0.000 0.994 63 Y CA -0.243 57.923 58.100 0.111 0.000 1.031 63 Y CB 2.572 41.017 38.460 -0.025 0.000 1.246 63 Y HN 1.007 nan 8.280 nan 0.000 0.449 64 G N -0.064 108.879 108.800 0.238 0.000 2.721 64 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 64 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 64 G C -1.426 173.650 174.900 0.294 0.000 1.383 64 G CA -1.019 44.184 45.100 0.171 0.000 0.788 64 G HN 0.330 nan 8.290 nan 0.000 0.500 65 T N 0.920 115.621 114.554 0.244 0.000 2.779 65 T HA 0.528 4.878 4.350 -0.000 0.000 0.296 65 T C 0.859 175.700 174.700 0.234 0.000 0.938 65 T CA 1.392 63.691 62.100 0.332 0.000 1.119 65 T CB 0.263 69.246 68.868 0.192 0.000 0.891 65 T HN 2.043 nan 8.240 nan 0.000 0.526 66 G N 2.559 111.518 108.800 0.265 0.000 2.725 66 G HA2 0.247 4.207 3.960 -0.000 0.000 0.220 66 G HA3 0.247 4.207 3.960 -0.000 0.000 0.220 66 G C 0.697 175.700 174.900 0.173 0.000 1.357 66 G CA -0.121 45.081 45.100 0.169 0.000 0.866 66 G HN 1.800 nan 8.290 nan 0.000 0.548 67 G N -2.049 106.830 108.800 0.131 0.000 2.153 67 G HA2 0.159 4.119 3.960 -0.000 0.000 0.252 67 G HA3 0.159 4.119 3.960 -0.000 0.000 0.252 67 G C 1.034 176.032 174.900 0.162 0.000 0.994 67 G CA 1.747 46.953 45.100 0.175 0.000 0.698 67 G HN 2.835 nan 8.290 nan 0.000 0.521 68 T N -2.358 112.246 114.554 0.083 0.000 2.899 68 T HA 0.566 4.915 4.350 -0.000 0.000 0.295 68 T C 1.381 176.079 174.700 -0.002 0.000 1.033 68 T CA 0.985 63.092 62.100 0.011 0.000 1.084 68 T CB 1.693 70.533 68.868 -0.046 0.000 0.979 68 T HN 1.095 nan 8.240 nan 0.000 0.532 69 T N -2.758 111.776 114.554 -0.033 0.000 3.004 69 T HA 0.479 4.828 4.350 -0.000 0.000 0.266 69 T C 0.854 175.527 174.700 -0.044 0.000 0.986 69 T CA -0.003 62.080 62.100 -0.028 0.000 0.902 69 T CB 0.214 69.068 68.868 -0.024 0.000 1.118 69 T HN 0.945 nan 8.240 nan 0.000 0.522 70 A N 0.661 123.442 122.820 -0.066 0.000 3.129 70 A HA 0.811 5.131 4.320 -0.000 0.000 0.282 70 A C 0.947 178.472 177.584 -0.099 0.000 0.948 70 A CA -0.092 51.902 52.037 -0.073 0.000 1.027 70 A CB -0.557 18.400 19.000 -0.072 0.000 1.123 70 A HN 1.410 nan 8.150 nan 0.000 0.485 71 G N -0.201 108.542 108.800 -0.095 0.000 2.660 71 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.247 71 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.247 71 G C -0.595 174.195 174.900 -0.183 0.000 1.328 71 G CA -0.733 44.297 45.100 -0.118 0.000 0.884 71 G HN 0.432 nan 8.290 nan 0.000 0.531 72 E N 0.823 120.889 120.200 -0.223 0.000 2.437 72 E HA 0.452 4.802 4.350 -0.000 0.000 0.263 72 E C 1.032 177.169 176.600 -0.771 0.000 1.030 72 E CA 1.534 57.711 56.400 -0.372 0.000 0.934 72 E CB 0.866 30.403 29.700 -0.271 0.000 0.943 72 E HN 2.103 nan 8.360 nan 0.000 0.444 73 G N 1.557 109.732 108.800 -1.042 0.000 2.217 73 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.173 73 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.173 73 G C -1.472 172.771 174.900 -1.095 0.000 1.324 73 G CA -0.835 43.447 45.100 -1.363 0.000 1.225 73 G HN 0.282 nan 8.290 nan 0.000 0.494 74 F N 1.123 120.960 119.950 -0.188 0.000 2.578 74 F HA 0.830 5.356 4.527 -0.000 0.000 0.311 74 F C 0.693 176.467 175.800 -0.043 0.000 1.094 74 F CA -0.207 57.761 58.000 -0.053 0.000 0.923 74 F CB 2.058 41.036 39.000 -0.036 0.000 1.230 74 F HN 0.902 nan 8.300 nan 0.000 0.450 75 A N 0.774 123.699 122.820 0.176 0.000 2.257 75 A HA 0.680 5.000 4.320 -0.000 0.000 0.289 75 A C -0.877 176.703 177.584 -0.008 0.000 1.095 75 A CA -0.541 51.473 52.037 -0.038 0.000 0.836 75 A CB 0.931 19.783 19.000 -0.247 0.000 1.111 75 A HN 0.960 nan 8.150 nan 0.000 0.497 76 C N 0.792 119.957 119.300 -0.225 0.000 2.396 76 C HA 0.831 5.290 4.460 -0.000 0.000 0.321 76 C C -1.324 173.412 174.990 -0.424 0.000 1.233 76 C CA -0.911 57.970 59.018 -0.229 0.000 1.440 76 C CB -0.982 26.770 27.740 0.021 0.000 2.110 76 C HN 0.561 nan 8.230 nan 0.000 0.473 77 F N 4.048 123.944 119.950 -0.090 0.000 2.508 77 F HA 0.677 5.204 4.527 -0.001 0.000 0.325 77 F C 0.663 176.600 175.800 0.229 0.000 1.090 77 F CA -0.187 57.868 58.000 0.091 0.000 0.945 77 F CB 2.094 41.131 39.000 0.061 0.000 1.156 77 F HN 0.687 nan 8.300 nan 0.000 0.463 78 S N 0.905 116.833 115.700 0.380 0.000 2.600 78 S HA 0.880 5.350 4.470 -0.000 0.000 0.300 78 S C -0.797 173.731 174.600 -0.120 0.000 1.087 78 S CA -0.656 57.586 58.200 0.071 0.000 0.965 78 S CB 1.981 65.080 63.200 -0.169 0.000 1.089 78 S HN 0.716 nan 8.310 nan 0.000 0.496 79 S N -0.365 115.044 115.700 -0.485 0.000 2.537 79 S HA 0.434 4.904 4.470 -0.000 0.000 0.271 79 S C -0.920 173.483 174.600 -0.329 0.000 1.148 79 S CA -0.620 57.161 58.200 -0.699 0.000 0.868 79 S CB 1.573 63.669 63.200 -1.840 0.000 1.115 79 S HN 0.727 nan 8.310 nan 0.000 0.461 80 D N 1.424 121.686 120.400 -0.231 0.000 2.301 80 D HA 0.092 4.732 4.640 -0.000 0.000 0.206 80 D C 0.588 176.909 176.300 0.035 0.000 0.979 80 D CA 0.789 54.746 54.000 -0.070 0.000 0.874 80 D CB 0.243 40.993 40.800 -0.083 0.000 0.968 80 D HN 0.770 nan 8.370 nan 0.000 0.510 81 D N -0.741 119.593 120.400 -0.111 0.000 2.525 81 D HA 0.058 4.698 4.640 -0.000 0.000 0.231 81 D C 1.396 177.560 176.300 -0.226 0.000 1.216 81 D CA -0.137 53.799 54.000 -0.106 0.000 0.813 81 D CB 0.142 40.884 40.800 -0.096 0.000 1.108 81 D HN 0.048 nan 8.370 nan 0.000 0.524 82 L N -1.743 119.203 121.223 -0.461 0.000 4.982 82 L HA -0.345 3.995 4.340 -0.000 0.000 0.402 82 L C 1.564 178.420 176.870 -0.023 0.000 0.863 82 L CA 1.539 56.166 54.840 -0.355 0.000 1.876 82 L CB -1.182 40.756 42.059 -0.202 0.000 1.554 82 L HN 0.186 nan 8.230 nan 0.000 0.603 83 K N 0.916 121.249 120.400 -0.112 0.000 2.121 83 K HA 0.179 4.499 4.320 -0.000 0.000 0.203 83 K C 0.564 177.187 176.600 0.038 0.000 1.041 83 K CA 1.095 57.396 56.287 0.023 0.000 0.969 83 K CB 0.297 32.789 32.500 -0.013 0.000 0.799 83 K HN 0.323 nan 8.250 nan 0.000 0.456 84 N N 0.776 119.391 118.700 -0.140 0.000 2.425 84 N HA 0.129 4.869 4.740 -0.000 0.000 0.268 84 N C -1.217 174.134 175.510 -0.265 0.000 0.991 84 N CA -0.255 52.743 53.050 -0.086 0.000 0.931 84 N CB 0.728 39.170 38.487 -0.075 0.000 1.130 84 N HN 0.080 nan 8.380 nan 0.000 0.493 85 W N 1.550 122.838 121.300 -0.021 0.000 2.689 85 W HA 0.411 5.072 4.660 0.001 0.000 0.340 85 W C 0.498 177.061 176.519 0.073 0.000 1.060 85 W CA -0.803 56.552 57.345 0.016 0.000 1.218 85 W CB 1.448 30.894 29.460 -0.023 0.000 1.410 85 W HN 0.289 nan 8.180 nan 0.000 0.528 86 K N 2.010 122.589 120.400 0.297 0.000 2.318 86 K HA 0.668 4.988 4.320 -0.000 0.000 0.249 86 K C -0.460 176.289 176.600 0.248 0.000 0.942 86 K CA -0.981 55.437 56.287 0.219 0.000 0.808 86 K CB 1.675 34.232 32.500 0.095 0.000 1.189 86 K HN 0.497 nan 8.250 nan 0.000 0.428 87 R N 1.805 122.396 120.500 0.151 0.000 2.442 87 R HA 0.050 4.390 4.340 -0.000 0.000 0.291 87 R C 0.376 176.641 176.300 -0.059 0.000 1.069 87 R CA -0.276 55.783 56.100 -0.068 0.000 1.022 87 R CB 0.728 30.958 30.300 -0.117 0.000 0.976 87 R HN 0.702 nan 8.270 nan 0.000 0.443 88 E N 1.148 121.283 120.200 -0.109 0.000 2.431 88 E HA 0.147 4.496 4.350 -0.000 0.000 0.200 88 E C 0.882 177.447 176.600 -0.058 0.000 0.995 88 E CA 0.392 56.771 56.400 -0.035 0.000 0.915 88 E CB 1.034 30.757 29.700 0.038 0.000 0.930 88 E HN 0.918 nan 8.360 nan 0.000 0.496 89 G N 1.359 110.087 108.800 -0.120 0.000 2.298 89 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.309 89 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.309 89 G C -1.305 173.534 174.900 -0.102 0.000 1.279 89 G CA -0.770 44.274 45.100 -0.093 0.000 1.042 89 G HN 0.052 nan 8.290 nan 0.000 0.480 90 Q N 0.620 120.381 119.800 -0.064 0.000 2.456 90 Q HA 0.694 5.034 4.340 -0.000 0.000 0.234 90 Q C 1.316 177.322 176.000 0.011 0.000 1.061 90 Q CA 1.018 56.789 55.803 -0.053 0.000 0.896 90 Q CB 0.797 29.488 28.738 -0.078 0.000 1.233 90 Q HN 1.441 nan 8.270 nan 0.000 0.506 91 A N 4.103 126.977 122.820 0.090 0.000 1.892 91 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 91 A C 0.375 178.088 177.584 0.216 0.000 1.188 91 A CA 1.241 53.422 52.037 0.240 0.000 0.631 91 A CB -0.049 19.137 19.000 0.310 0.000 0.822 91 A HN 0.597 nan 8.150 nan 0.000 0.447 92 L N -0.841 120.420 121.223 0.063 0.000 2.438 92 L HA 0.596 4.936 4.340 -0.000 0.000 0.270 92 L C -0.909 175.816 176.870 -0.243 0.000 0.972 92 L CA -0.188 54.616 54.840 -0.060 0.000 0.831 92 L CB 2.150 44.151 42.059 -0.097 0.000 1.273 92 L HN 0.007 nan 8.230 nan 0.000 0.405 93 S N 3.053 118.619 115.700 -0.224 0.000 2.509 93 S HA 0.649 5.119 4.470 -0.000 0.000 0.297 93 S C 1.128 175.520 174.600 -0.346 0.000 1.118 93 S CA -0.058 57.971 58.200 -0.284 0.000 1.074 93 S CB 1.764 64.865 63.200 -0.166 0.000 1.038 93 S HN 0.897 nan 8.310 nan 0.000 0.498 94 A N 2.408 124.936 122.820 -0.486 0.000 1.948 94 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 94 A C 2.308 179.835 177.584 -0.095 0.000 1.177 94 A CA 2.375 54.170 52.037 -0.403 0.000 0.636 94 A CB -1.592 17.195 19.000 -0.355 0.000 0.815 94 A HN 0.923 nan 8.150 nan 0.000 0.449 95 T N -2.356 112.141 114.554 -0.096 0.000 2.849 95 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 95 T C 0.912 175.603 174.700 -0.015 0.000 1.066 95 T CA 1.576 63.651 62.100 -0.041 0.000 1.130 95 T CB -0.428 68.413 68.868 -0.046 0.000 0.864 95 T HN 0.404 nan 8.240 nan 0.000 0.481 96 D N 1.241 121.628 120.400 -0.023 0.000 2.319 96 D HA 0.279 4.919 4.640 -0.000 0.000 0.230 96 D C 0.430 176.773 176.300 0.072 0.000 1.094 96 D CA 0.165 54.171 54.000 0.010 0.000 0.856 96 D CB 0.368 41.162 40.800 -0.009 0.000 0.915 96 D HN 0.482 nan 8.370 nan 0.000 0.517 97 S N -0.731 115.039 115.700 0.116 0.000 2.618 97 S HA 0.276 4.746 4.470 -0.000 0.000 0.277 97 S C -1.193 173.552 174.600 0.242 0.000 1.138 97 S CA -0.828 57.523 58.200 0.252 0.000 0.844 97 S CB 1.034 64.477 63.200 0.405 0.000 1.127 97 S HN 0.050 nan 8.310 nan 0.000 0.474 98 Y N 2.617 122.991 120.300 0.123 0.000 2.610 98 Y HA 0.417 4.967 4.550 -0.000 0.000 0.332 98 Y C 0.676 176.568 175.900 -0.014 0.000 1.201 98 Y CA 1.759 59.864 58.100 0.007 0.000 1.465 98 Y CB -0.290 38.124 38.460 -0.076 0.000 1.283 98 Y HN 1.294 nan 8.280 nan 0.000 0.563 99 G N 3.725 112.102 108.800 -0.705 0.000 2.730 99 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 99 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 99 G C 0.205 175.014 174.900 -0.151 0.000 1.343 99 G CA -0.189 44.508 45.100 -0.671 0.000 0.826 99 G HN 1.466 nan 8.290 nan 0.000 0.582 100 T N -2.724 111.746 114.554 -0.138 0.000 3.058 100 T HA 0.502 4.851 4.350 -0.000 0.000 0.278 100 T C 0.542 175.434 174.700 0.320 0.000 0.974 100 T CA 1.108 63.304 62.100 0.161 0.000 0.893 100 T CB 0.151 69.100 68.868 0.135 0.000 1.138 100 T HN 1.963 nan 8.240 nan 0.000 0.529 101 W N -0.890 120.421 121.300 0.018 0.000 3.025 101 W HA 0.509 5.169 4.660 -0.000 0.000 0.343 101 W C 0.470 176.827 176.519 -0.271 0.000 1.246 101 W CA -1.233 56.109 57.345 -0.006 0.000 1.178 101 W CB 0.474 29.920 29.460 -0.024 0.000 1.463 101 W HN 0.601 nan 8.180 nan 0.000 0.578 102 G N 1.093 109.943 108.800 0.082 0.000 2.246 102 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.273 102 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.273 102 G C -0.679 173.529 174.900 -1.153 0.000 1.055 102 G CA -0.114 44.540 45.100 -0.742 0.000 0.851 102 G HN 0.393 nan 8.290 nan 0.000 0.500 103 F N 0.469 120.177 119.950 -0.403 0.000 2.494 103 F HA 0.472 4.999 4.527 0.000 0.000 0.351 103 F C 0.589 176.565 175.800 0.292 0.000 1.205 103 F CA -0.291 57.567 58.000 -0.236 0.000 1.125 103 F CB 0.187 38.790 39.000 -0.663 0.000 1.268 103 F HN 0.122 nan 8.300 nan 0.000 0.593 104 W N 1.527 123.154 121.300 0.546 0.000 2.864 104 W HA 0.582 5.242 4.660 -0.000 0.000 0.343 104 W C 0.149 176.893 176.519 0.375 0.000 1.109 104 W CA -2.440 55.173 57.345 0.446 0.000 1.192 104 W CB 1.049 30.663 29.460 0.257 0.000 1.426 104 W HN 0.513 nan 8.180 nan 0.000 0.529 105 A N 1.821 124.889 122.820 0.412 0.000 2.519 105 A HA -0.156 4.164 4.320 -0.000 0.000 0.297 105 A C -2.251 175.382 177.584 0.082 0.000 1.472 105 A CA 0.097 52.244 52.037 0.183 0.000 0.739 105 A CB -2.109 17.109 19.000 0.363 0.000 1.096 105 A HN 0.206 nan 8.150 nan 0.000 0.414 106 P HA 0.436 nan 4.420 nan 0.000 0.275 106 P C -0.214 176.909 177.300 -0.295 0.000 1.228 106 P CA 0.248 63.049 63.100 -0.498 0.000 0.786 106 P CB 0.926 31.903 31.700 -1.204 0.000 0.927 107 E N 0.711 120.659 120.200 -0.419 0.000 2.293 107 E HA 0.491 4.841 4.350 -0.000 0.000 0.270 107 E C -1.096 174.860 176.600 -1.075 0.000 0.879 107 E CA -1.099 54.745 56.400 -0.927 0.000 0.756 107 E CB 2.479 31.626 29.700 -0.921 0.000 1.208 107 E HN 0.129 nan 8.360 nan 0.000 0.428 108 V N 2.856 122.026 119.914 -1.240 0.000 2.604 108 V HA 0.485 4.605 4.120 -0.000 0.000 0.305 108 V C -1.449 174.302 176.094 -0.572 0.000 1.043 108 V CA -0.761 61.041 62.300 -0.830 0.000 0.888 108 V CB 0.988 32.294 31.823 -0.861 0.000 0.995 108 V HN 0.561 nan 8.190 nan 0.000 0.429 109 Y N 2.727 123.191 120.300 0.273 0.000 2.470 109 Y HA 0.493 5.043 4.550 0.000 0.000 0.341 109 Y C -0.783 175.315 175.900 0.330 0.000 1.021 109 Y CA -1.096 57.202 58.100 0.331 0.000 1.025 109 Y CB 1.468 40.063 38.460 0.224 0.000 1.266 109 Y HN 0.640 nan 8.280 nan 0.000 0.448 110 Y N 2.822 123.284 120.300 0.270 0.000 2.452 110 Y HA 0.554 5.105 4.550 0.001 0.000 0.348 110 Y C -0.751 175.156 175.900 0.012 0.000 0.985 110 Y CA -1.091 56.909 58.100 -0.166 0.000 1.214 110 Y CB 0.616 38.865 38.460 -0.353 0.000 1.136 110 Y HN 0.441 nan 8.280 nan 0.000 0.523 111 V N 7.859 127.446 119.914 -0.546 0.000 2.353 111 V HA 0.070 4.190 4.120 -0.000 0.000 0.264 111 V C 1.052 176.748 176.094 -0.663 0.000 1.049 111 V CA -0.313 61.719 62.300 -0.448 0.000 0.896 111 V CB 0.865 32.438 31.823 -0.418 0.000 1.025 111 V HN 0.830 nan 8.190 nan 0.000 0.475 112 E N 3.347 123.304 120.200 -0.406 0.000 2.085 112 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 112 E C 2.329 178.827 176.600 -0.170 0.000 0.994 112 E CA 1.923 58.191 56.400 -0.220 0.000 0.801 112 E CB -0.130 29.570 29.700 0.001 0.000 0.743 112 E HN 0.740 nan 8.360 nan 0.000 0.453 113 S N -0.627 114.977 115.700 -0.161 0.000 2.374 113 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 113 S C 1.448 175.980 174.600 -0.114 0.000 1.037 113 S CA 1.554 59.681 58.200 -0.122 0.000 1.024 113 S CB -0.106 63.011 63.200 -0.138 0.000 0.861 113 S HN 0.134 nan 8.310 nan 0.000 0.456 114 K N 0.546 120.850 120.400 -0.160 0.000 2.353 114 K HA 0.235 4.555 4.320 -0.000 0.000 0.195 114 K C 0.175 176.728 176.600 -0.079 0.000 1.031 114 K CA 0.047 56.290 56.287 -0.074 0.000 1.079 114 K CB -0.038 32.477 32.500 0.026 0.000 0.857 114 K HN 0.415 nan 8.250 nan 0.000 0.535 115 K N 1.365 121.637 120.400 -0.212 0.000 3.278 115 K HA -0.223 4.097 4.320 -0.000 0.000 0.270 115 K C -0.305 176.258 176.600 -0.061 0.000 0.955 115 K CA 0.771 56.972 56.287 -0.143 0.000 0.723 115 K CB -1.101 31.437 32.500 0.063 0.000 1.382 115 K HN 0.206 nan 8.250 nan 0.000 0.461 116 K N 0.233 120.471 120.400 -0.271 0.000 2.597 116 K HA 0.404 4.724 4.320 -0.000 0.000 0.282 116 K C -1.221 175.296 176.600 -0.139 0.000 0.975 116 K CA -0.811 55.431 56.287 -0.075 0.000 0.867 116 K CB 1.074 33.605 32.500 0.053 0.000 1.465 116 K HN -0.039 nan 8.250 nan 0.000 0.417 117 F N 2.051 122.084 119.950 0.139 0.000 2.396 117 F HA 0.371 4.898 4.527 0.000 0.000 0.343 117 F C -0.349 175.638 175.800 0.312 0.000 1.104 117 F CA -0.099 58.054 58.000 0.254 0.000 1.161 117 F CB 0.611 39.693 39.000 0.136 0.000 1.146 117 F HN 0.265 nan 8.300 nan 0.000 0.522 118 Y N 3.241 123.800 120.300 0.433 0.000 2.341 118 Y HA 0.497 5.047 4.550 -0.000 0.000 0.338 118 Y C -0.644 175.408 175.900 0.254 0.000 0.965 118 Y CA -1.235 57.084 58.100 0.365 0.000 1.108 118 Y CB 1.738 40.450 38.460 0.421 0.000 1.180 118 Y HN 0.390 nan 8.280 nan 0.000 0.458 119 L N 4.989 126.278 121.223 0.110 0.000 2.280 119 L HA 0.610 4.950 4.340 -0.000 0.000 0.287 119 L C -1.796 175.064 176.870 -0.017 0.000 1.023 119 L CA -0.504 54.182 54.840 -0.257 0.000 0.819 119 L CB -0.143 41.430 42.059 -0.810 0.000 1.212 119 L HN 0.354 nan 8.230 nan 0.000 0.420 120 F N 6.360 126.342 119.950 0.053 0.000 2.420 120 F HA 0.666 5.193 4.527 -0.000 0.000 0.342 120 F C -0.270 175.631 175.800 0.170 0.000 1.113 120 F CA -0.018 58.074 58.000 0.154 0.000 1.059 120 F CB 1.267 40.380 39.000 0.189 0.000 1.128 120 F HN 0.578 nan 8.300 nan 0.000 0.475 121 Y N -1.233 119.148 120.300 0.136 0.000 2.750 121 Y HA 0.728 5.278 4.550 0.000 0.000 0.335 121 Y C -1.423 174.591 175.900 0.189 0.000 1.252 121 Y CA -1.737 56.441 58.100 0.129 0.000 1.064 121 Y CB 0.641 39.188 38.460 0.145 0.000 1.321 121 Y HN 0.271 nan 8.280 nan 0.000 0.451 122 S N 0.526 116.436 115.700 0.350 0.000 2.537 122 S HA 0.942 5.412 4.470 -0.000 0.000 0.301 122 S C -0.955 173.620 174.600 -0.042 0.000 1.092 122 S CA -0.246 58.025 58.200 0.118 0.000 1.048 122 S CB 1.415 64.753 63.200 0.230 0.000 1.053 122 S HN 1.160 nan 8.310 nan 0.000 0.501 123 A N 1.833 124.446 122.820 -0.344 0.000 2.465 123 A HA 0.659 4.979 4.320 -0.000 0.000 0.292 123 A C -0.186 176.941 177.584 -0.761 0.000 1.041 123 A CA -0.762 50.790 52.037 -0.808 0.000 0.718 123 A CB 0.376 18.909 19.000 -0.778 0.000 1.266 123 A HN 0.867 nan 8.150 nan 0.000 0.403 124 E N 1.694 121.080 120.200 -1.357 0.000 2.403 124 E HA -0.251 4.099 4.350 -0.000 0.000 0.241 124 E C -0.186 176.049 176.600 -0.608 0.000 1.201 124 E CA 1.001 56.428 56.400 -1.621 0.000 0.721 124 E CB -1.427 27.542 29.700 -1.218 0.000 1.245 124 E HN 0.912 nan 8.360 nan 0.000 0.392 125 E N -2.114 117.749 120.200 -0.560 0.000 2.637 125 E HA -0.245 4.105 4.350 -0.000 0.000 0.265 125 E C -0.385 176.069 176.600 -0.244 0.000 1.073 125 E CA 1.081 57.378 56.400 -0.172 0.000 0.778 125 E CB -1.005 28.704 29.700 0.014 0.000 1.362 125 E HN 0.551 nan 8.360 nan 0.000 0.413 126 H N -0.779 118.232 119.070 -0.098 0.000 2.747 126 H HA 0.564 5.120 4.556 -0.000 0.000 0.371 126 H C 0.295 175.556 175.328 -0.112 0.000 1.161 126 H CA -0.643 55.355 56.048 -0.083 0.000 1.167 126 H CB 1.099 30.759 29.762 -0.170 0.000 1.732 126 H HN 0.172 nan 8.280 nan 0.000 0.544 127 I N -0.525 120.059 120.570 0.023 0.000 2.385 127 I HA 0.646 4.816 4.170 -0.000 0.000 0.294 127 I C -0.685 175.305 176.117 -0.212 0.000 0.988 127 I CA -0.405 60.857 61.300 -0.064 0.000 1.265 127 I CB 0.896 38.886 38.000 -0.016 0.000 1.388 127 I HN 0.356 nan 8.210 nan 0.000 0.480 128 C N 4.426 123.462 119.300 -0.440 0.000 3.171 128 C HA 0.800 5.260 4.460 -0.000 0.000 0.308 128 C C -0.321 174.250 174.990 -0.699 0.000 1.334 128 C CA -0.662 57.964 59.018 -0.654 0.000 1.473 128 C CB 1.991 29.073 27.740 -1.097 0.000 1.866 128 C HN 0.752 nan 8.230 nan 0.000 0.465 129 V N 1.440 121.080 119.914 -0.457 0.000 2.760 129 V HA 0.907 5.027 4.120 -0.000 0.000 0.309 129 V C -0.468 175.588 176.094 -0.064 0.000 1.077 129 V CA 0.169 62.210 62.300 -0.432 0.000 0.910 129 V CB 1.674 32.996 31.823 -0.836 0.000 1.008 129 V HN 1.363 nan 8.190 nan 0.000 0.424 130 A N 4.044 126.915 122.820 0.084 0.000 2.430 130 A HA 1.021 5.341 4.320 -0.000 0.000 0.300 130 A C -0.199 177.410 177.584 0.042 0.000 1.124 130 A CA -0.071 52.038 52.037 0.120 0.000 0.766 130 A CB 2.226 21.377 19.000 0.252 0.000 1.328 130 A HN 1.457 nan 8.150 nan 0.000 0.424 131 T N -1.910 112.627 114.554 -0.028 0.000 2.916 131 T HA 0.805 5.154 4.350 -0.000 0.000 0.292 131 T C -0.387 174.160 174.700 -0.254 0.000 1.064 131 T CA -0.315 61.676 62.100 -0.180 0.000 1.011 131 T CB 1.618 70.179 68.868 -0.511 0.000 1.152 131 T HN 1.594 nan 8.240 nan 0.000 0.510 132 S N -0.524 114.911 115.700 -0.441 0.000 2.556 132 S HA 0.523 4.993 4.470 -0.000 0.000 0.271 132 S C 0.961 175.430 174.600 -0.220 0.000 1.135 132 S CA 0.015 57.843 58.200 -0.620 0.000 0.858 132 S CB 1.561 63.786 63.200 -1.625 0.000 1.114 132 S HN 1.220 nan 8.310 nan 0.000 0.468 133 T N -0.134 114.329 114.554 -0.151 0.000 3.088 133 T HA 0.207 4.557 4.350 -0.000 0.000 0.259 133 T C 0.831 175.605 174.700 0.124 0.000 1.122 133 T CA 1.010 63.137 62.100 0.046 0.000 1.095 133 T CB -0.604 68.264 68.868 -0.000 0.000 0.930 133 T HN 0.851 nan 8.240 nan 0.000 0.508 134 T N -1.961 112.457 114.554 -0.227 0.000 2.916 134 T HA 0.575 4.925 4.350 -0.000 0.000 0.292 134 T C -2.545 171.426 174.700 -1.214 0.000 1.055 134 T CA -1.980 59.800 62.100 -0.532 0.000 1.009 134 T CB 2.055 70.733 68.868 -0.317 0.000 1.118 134 T HN -0.296 nan 8.240 nan 0.000 0.497 135 P HA -0.100 nan 4.420 nan 0.000 0.217 135 P C 1.459 178.551 177.300 -0.346 0.000 1.150 135 P CA 0.986 63.331 63.100 -1.259 0.000 0.832 135 P CB 0.114 30.907 31.700 -1.510 0.000 0.787 136 E N 0.056 120.105 120.200 -0.251 0.000 2.435 136 E HA 0.107 4.457 4.350 -0.000 0.000 0.195 136 E C 1.050 177.695 176.600 0.075 0.000 1.029 136 E CA 1.040 57.458 56.400 0.029 0.000 0.865 136 E CB -0.718 28.988 29.700 0.010 0.000 0.833 136 E HN 0.165 nan 8.360 nan 0.000 0.510 137 G N 1.902 110.606 108.800 -0.160 0.000 2.526 137 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.250 137 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.250 137 G C -2.736 172.033 174.900 -0.218 0.000 1.289 137 G CA -0.438 44.512 45.100 -0.250 0.000 0.947 137 G HN 0.188 nan 8.290 nan 0.000 0.517 138 P HA 0.496 nan 4.420 nan 0.000 0.276 138 P C -0.640 176.549 177.300 -0.184 0.000 1.243 138 P CA 0.006 63.046 63.100 -0.100 0.000 0.768 138 P CB 0.250 31.908 31.700 -0.071 0.000 0.856 139 F N 3.811 123.708 119.950 -0.087 0.000 2.427 139 F HA 0.357 4.883 4.527 -0.000 0.000 0.352 139 F C 1.567 177.319 175.800 -0.079 0.000 1.100 139 F CA 0.339 58.283 58.000 -0.093 0.000 1.191 139 F CB 0.803 39.737 39.000 -0.109 0.000 1.128 139 F HN 0.136 nan 8.300 nan 0.000 0.533 140 R N 1.944 122.483 120.500 0.065 0.000 2.808 140 R HA 0.413 4.753 4.340 -0.000 0.000 0.272 140 R C -1.193 175.135 176.300 0.048 0.000 0.995 140 R CA -1.218 54.908 56.100 0.042 0.000 0.917 140 R CB 2.297 32.592 30.300 -0.008 0.000 1.217 140 R HN 0.576 nan 8.270 nan 0.000 0.471 141 Q N 1.111 120.952 119.800 0.069 0.000 2.256 141 Q HA 0.158 4.498 4.340 -0.000 0.000 0.257 141 Q C 0.133 176.148 176.000 0.025 0.000 0.936 141 Q CA -0.364 55.472 55.803 0.056 0.000 0.903 141 Q CB 2.253 31.051 28.738 0.100 0.000 1.263 141 Q HN 0.590 nan 8.270 nan 0.000 0.440 142 E N 0.733 120.935 120.200 0.003 0.000 2.047 142 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 142 E C -0.031 176.574 176.600 0.007 0.000 0.987 142 E CA 0.833 57.232 56.400 -0.002 0.000 0.799 142 E CB 0.422 30.115 29.700 -0.012 0.000 0.752 142 E HN 0.249 nan 8.360 nan 0.000 0.449 143 V N 1.671 121.591 119.914 0.010 0.000 2.448 143 V HA 0.162 4.282 4.120 -0.000 0.000 0.295 143 V C -0.541 175.572 176.094 0.031 0.000 1.025 143 V CA -0.767 61.541 62.300 0.014 0.000 0.859 143 V CB 1.731 33.555 31.823 0.001 0.000 0.988 143 V HN -0.013 nan 8.190 nan 0.000 0.431 144 K N 4.200 124.634 120.400 0.056 0.000 2.307 144 K HA 0.388 4.708 4.320 -0.000 0.000 0.240 144 K C -0.113 176.574 176.600 0.145 0.000 1.214 144 K CA 0.047 56.403 56.287 0.115 0.000 1.149 144 K CB -0.226 32.346 32.500 0.119 0.000 1.668 144 K HN 0.478 nan 8.250 nan 0.000 0.314 145 Q N 0.867 120.678 119.800 0.019 0.000 2.456 145 Q HA 0.462 4.802 4.340 -0.000 0.000 0.283 145 Q C -2.514 173.282 176.000 -0.341 0.000 1.084 145 Q CA -2.120 53.574 55.803 -0.181 0.000 0.801 145 Q CB 1.915 30.572 28.738 -0.135 0.000 1.434 145 Q HN 0.166 nan 8.270 nan 0.000 0.419 146 P HA 0.309 nan 4.420 nan 0.000 0.277 146 P C 0.672 177.839 177.300 -0.222 0.000 1.271 146 P CA -0.332 62.484 63.100 -0.474 0.000 0.795 146 P CB 1.025 32.355 31.700 -0.616 0.000 1.101 147 I N -1.696 118.801 120.570 -0.122 0.000 2.226 147 I HA -0.065 4.105 4.170 -0.000 0.000 0.245 147 I C 1.095 177.258 176.117 0.077 0.000 1.100 147 I CA 1.614 62.887 61.300 -0.044 0.000 1.374 147 I CB -0.321 37.632 38.000 -0.079 0.000 1.057 147 I HN 0.465 nan 8.210 nan 0.000 0.413 148 W N -0.551 120.630 121.300 -0.200 0.000 3.018 148 W HA 0.373 5.033 4.660 -0.000 0.000 0.352 148 W C 0.836 177.283 176.519 -0.119 0.000 1.230 148 W CA -0.869 56.383 57.345 -0.155 0.000 1.162 148 W CB 0.161 29.529 29.460 -0.154 0.000 1.483 148 W HN -0.113 nan 8.180 nan 0.000 0.584 149 S N -0.714 114.838 115.700 -0.247 0.000 2.446 149 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 149 S C 0.371 174.732 174.600 -0.399 0.000 1.016 149 S CA 0.682 58.706 58.200 -0.293 0.000 0.943 149 S CB -0.110 62.971 63.200 -0.199 0.000 0.786 149 S HN 0.511 nan 8.310 nan 0.000 0.508 150 E N 1.988 121.575 120.200 -1.021 0.000 2.360 150 E HA 0.134 4.484 4.350 -0.000 0.000 0.269 150 E C -0.674 175.543 176.600 -0.638 0.000 1.022 150 E CA -0.385 55.482 56.400 -0.887 0.000 0.887 150 E CB 0.482 29.395 29.700 -1.313 0.000 0.990 150 E HN 0.276 nan 8.360 nan 0.000 0.426 151 K N 2.081 122.244 120.400 -0.395 0.000 2.511 151 K HA 0.030 4.350 4.320 -0.000 0.000 0.280 151 K C -0.752 175.863 176.600 0.025 0.000 1.008 151 K CA 0.643 56.725 56.287 -0.342 0.000 1.050 151 K CB 0.362 32.831 32.500 -0.052 0.000 0.889 151 K HN 0.553 nan 8.250 nan 0.000 0.484 152 S N 1.918 117.663 115.700 0.074 0.000 2.565 152 S HA 0.630 5.100 4.470 -0.000 0.000 0.274 152 S C -0.724 174.001 174.600 0.207 0.000 1.144 152 S CA -1.207 57.081 58.200 0.145 0.000 0.849 152 S CB 0.773 64.175 63.200 0.337 0.000 1.103 152 S HN 0.660 nan 8.310 nan 0.000 0.455 153 I N -2.850 117.868 120.570 0.248 0.000 3.354 153 I HA 0.786 4.956 4.170 -0.000 0.000 0.316 153 I C -1.485 174.851 176.117 0.365 0.000 1.182 153 I CA -1.078 60.432 61.300 0.350 0.000 0.942 153 I CB 1.741 40.061 38.000 0.534 0.000 1.299 153 I HN 0.607 nan 8.210 nan 0.000 0.473 154 D N 0.984 121.636 120.400 0.419 0.000 2.746 154 D HA -0.129 4.510 4.640 -0.000 0.000 0.236 154 D C 0.063 176.589 176.300 0.376 0.000 1.129 154 D CA 1.405 55.662 54.000 0.428 0.000 0.691 154 D CB -1.733 39.296 40.800 0.382 0.000 1.077 154 D HN 1.050 nan 8.370 nan 0.000 0.432 155 T N -2.491 112.281 114.554 0.363 0.000 2.933 155 T HA 0.282 4.632 4.350 -0.000 0.000 0.306 155 T C 0.411 175.305 174.700 0.324 0.000 1.045 155 T CA -0.105 62.204 62.100 0.347 0.000 1.143 155 T CB 1.665 70.743 68.868 0.349 0.000 1.003 155 T HN 0.185 nan 8.240 nan 0.000 0.540 156 S N 2.360 118.246 115.700 0.311 0.000 2.668 156 S HA 0.488 4.958 4.470 -0.000 0.000 0.277 156 S C -1.027 173.723 174.600 0.249 0.000 1.170 156 S CA -0.987 57.399 58.200 0.311 0.000 0.994 156 S CB 0.898 64.289 63.200 0.318 0.000 1.051 156 S HN 0.831 nan 8.310 nan 0.000 0.484 157 L N 5.226 126.452 121.223 0.004 0.000 2.334 157 L HA 0.828 5.168 4.340 -0.000 0.000 0.277 157 L C -1.176 175.690 176.870 -0.006 0.000 1.075 157 L CA -0.180 54.508 54.840 -0.253 0.000 0.804 157 L CB 1.067 42.590 42.059 -0.894 0.000 1.174 157 L HN 0.671 nan 8.230 nan 0.000 0.438 158 F N 5.678 125.644 119.950 0.026 0.000 2.557 158 F HA 0.609 5.136 4.527 -0.000 0.000 0.316 158 F C -1.270 174.622 175.800 0.153 0.000 1.141 158 F CA -0.902 57.189 58.000 0.152 0.000 0.922 158 F CB 1.200 40.434 39.000 0.389 0.000 1.194 158 F HN 0.303 nan 8.300 nan 0.000 0.443 159 I N 5.667 125.815 120.570 -0.703 0.000 2.355 159 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 159 I C -0.289 175.308 176.117 -0.866 0.000 0.999 159 I CA -0.660 60.288 61.300 -0.585 0.000 1.163 159 I CB 1.137 38.933 38.000 -0.339 0.000 1.316 159 I HN 0.512 nan 8.210 nan 0.000 0.454 160 D N 4.101 124.155 120.400 -0.576 0.000 2.377 160 D HA 0.028 4.668 4.640 -0.000 0.000 0.245 160 D C 0.939 177.208 176.300 -0.052 0.000 1.196 160 D CA -0.147 53.710 54.000 -0.238 0.000 0.962 160 D CB 1.048 42.033 40.800 0.308 0.000 1.127 160 D HN 0.426 nan 8.370 nan 0.000 0.471 161 D N -0.150 120.305 120.400 0.092 0.000 2.182 161 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 161 D C 1.102 177.435 176.300 0.055 0.000 0.986 161 D CA 1.007 55.053 54.000 0.078 0.000 0.847 161 D CB -0.131 40.736 40.800 0.112 0.000 0.942 161 D HN 0.550 nan 8.370 nan 0.000 0.467 162 D N -0.851 119.594 120.400 0.075 0.000 2.363 162 D HA 0.051 4.691 4.640 -0.000 0.000 0.220 162 D C 1.575 177.876 176.300 0.002 0.000 0.994 162 D CA 0.975 55.004 54.000 0.049 0.000 0.890 162 D CB -0.174 40.672 40.800 0.076 0.000 0.906 162 D HN 0.236 nan 8.370 nan 0.000 0.530 163 G N -0.862 107.918 108.800 -0.032 0.000 2.175 163 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 163 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 163 G C 0.315 175.136 174.900 -0.132 0.000 0.982 163 G CA 0.252 45.304 45.100 -0.080 0.000 0.641 163 G HN 0.450 nan 8.290 nan 0.000 0.527 164 T N 4.263 118.735 114.554 -0.137 0.000 2.761 164 T HA 0.511 4.861 4.350 -0.000 0.000 0.296 164 T C -2.084 172.350 174.700 -0.442 0.000 0.934 164 T CA -0.417 61.516 62.100 -0.278 0.000 1.091 164 T CB 2.065 70.775 68.868 -0.263 0.000 0.896 164 T HN 0.254 nan 8.240 nan 0.000 0.515 165 P HA 0.346 nan 4.420 nan 0.000 0.285 165 P C -1.440 175.514 177.300 -0.576 0.000 1.259 165 P CA -0.551 62.304 63.100 -0.408 0.000 0.794 165 P CB 0.558 32.083 31.700 -0.292 0.000 0.940 166 Y N 1.869 122.136 120.300 -0.055 0.000 2.425 166 Y HA 0.507 5.056 4.550 -0.000 0.000 0.344 166 Y C 0.048 175.881 175.900 -0.112 0.000 0.969 166 Y CA -1.067 56.992 58.100 -0.068 0.000 1.052 166 Y CB 2.172 40.654 38.460 0.038 0.000 1.215 166 Y HN 0.178 nan 8.280 nan 0.000 0.451 167 L N 3.961 125.154 121.223 -0.051 0.000 2.325 167 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 167 L C -1.703 175.145 176.870 -0.038 0.000 1.004 167 L CA -0.845 54.001 54.840 0.010 0.000 0.823 167 L CB 0.414 42.493 42.059 0.033 0.000 1.236 167 L HN 0.472 nan 8.230 nan 0.000 0.415 168 Y N 5.884 126.321 120.300 0.227 0.000 2.323 168 Y HA 0.678 5.228 4.550 -0.000 0.000 0.331 168 Y C -0.202 175.847 175.900 0.248 0.000 1.092 168 Y CA -0.310 57.847 58.100 0.094 0.000 1.150 168 Y CB 1.176 39.652 38.460 0.028 0.000 1.200 168 Y HN 0.535 nan 8.280 nan 0.000 0.472 169 F N -1.252 118.803 119.950 0.175 0.000 2.770 169 F HA 0.690 5.217 4.527 -0.000 0.000 0.313 169 F C -2.092 173.793 175.800 0.142 0.000 1.154 169 F CA -1.621 56.468 58.000 0.148 0.000 0.923 169 F CB 0.334 39.398 39.000 0.106 0.000 1.301 169 F HN 0.073 nan 8.300 nan 0.000 0.449 170 V N 2.408 122.477 119.914 0.259 0.000 2.407 170 V HA 0.591 4.711 4.120 -0.000 0.000 0.278 170 V C -0.152 175.914 176.094 -0.047 0.000 1.037 170 V CA -0.572 61.763 62.300 0.058 0.000 0.900 170 V CB 1.413 33.222 31.823 -0.024 0.000 0.983 170 V HN 0.742 nan 8.190 nan 0.000 0.459 171 R N 3.442 123.907 120.500 -0.059 0.000 2.732 171 R HA 0.535 4.875 4.340 -0.000 0.000 0.278 171 R C -1.162 174.958 176.300 -0.300 0.000 0.976 171 R CA -0.629 55.335 56.100 -0.226 0.000 0.963 171 R CB 1.594 31.747 30.300 -0.244 0.000 1.150 171 R HN 0.553 nan 8.270 nan 0.000 0.478 172 F N 1.077 121.106 119.950 0.132 0.000 2.606 172 F HA 0.134 4.661 4.527 -0.000 0.000 0.347 172 F C 1.492 177.356 175.800 0.107 0.000 1.207 172 F CA -0.376 57.697 58.000 0.122 0.000 1.306 172 F CB 0.136 39.193 39.000 0.095 0.000 1.657 172 F HN 0.594 nan 8.300 nan 0.000 0.606 173 T N -4.186 110.509 114.554 0.236 0.000 3.023 173 T HA 0.093 4.443 4.350 -0.000 0.000 0.249 173 T C 0.350 175.169 174.700 0.200 0.000 1.050 173 T CA 0.341 62.574 62.100 0.221 0.000 1.088 173 T CB 0.282 69.342 68.868 0.319 0.000 0.946 173 T HN 0.194 nan 8.240 nan 0.000 0.480 174 D N 0.278 120.791 120.400 0.189 0.000 3.117 174 D HA 0.399 5.039 4.640 -0.000 0.000 0.241 174 D C 0.518 176.890 176.300 0.119 0.000 1.385 174 D CA 0.725 54.804 54.000 0.132 0.000 0.855 174 D CB 0.439 41.301 40.800 0.102 0.000 1.498 174 D HN 0.579 nan 8.370 nan 0.000 0.584 175 G N 2.088 110.978 108.800 0.150 0.000 2.642 175 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.231 175 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.231 175 G C -0.269 174.766 174.900 0.225 0.000 1.338 175 G CA -0.703 44.499 45.100 0.169 0.000 0.883 175 G HN 0.449 nan 8.290 nan 0.000 0.570 176 N N -0.067 118.768 118.700 0.224 0.000 2.420 176 N HA 0.466 5.206 4.740 -0.000 0.000 0.262 176 N C -0.059 175.500 175.510 0.081 0.000 1.144 176 N CA 0.019 53.177 53.050 0.181 0.000 0.952 176 N CB 1.469 40.083 38.487 0.211 0.000 1.081 176 N HN 0.660 nan 8.380 nan 0.000 0.480 177 V N 3.532 123.489 119.914 0.072 0.000 2.540 177 V HA 0.412 4.532 4.120 -0.000 0.000 0.302 177 V C 0.450 176.573 176.094 0.047 0.000 1.035 177 V CA -0.845 61.477 62.300 0.035 0.000 0.873 177 V CB 1.716 33.610 31.823 0.118 0.000 0.992 177 V HN 0.487 nan 8.190 nan 0.000 0.428 178 I N 3.968 124.455 120.570 -0.138 0.000 2.396 178 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 178 I C -0.485 175.448 176.117 -0.306 0.000 1.056 178 I CA 0.325 61.524 61.300 -0.168 0.000 1.365 178 I CB 0.484 38.336 38.000 -0.247 0.000 1.407 178 I HN 0.569 nan 8.210 nan 0.000 0.509 179 W N 5.594 126.629 121.300 -0.441 0.000 2.671 179 W HA 0.704 5.364 4.660 -0.000 0.000 0.360 179 W C -0.486 175.603 176.519 -0.717 0.000 1.128 179 W CA -0.545 56.470 57.345 -0.550 0.000 1.184 179 W CB 1.240 30.306 29.460 -0.656 0.000 1.415 179 W HN 0.067 nan 8.180 nan 0.000 0.604 180 V N 1.170 120.908 119.914 -0.292 0.000 3.007 180 V HA 0.913 5.033 4.120 -0.000 0.000 0.311 180 V C -1.360 174.664 176.094 -0.118 0.000 1.120 180 V CA -0.904 61.162 62.300 -0.390 0.000 0.980 180 V CB 1.735 33.288 31.823 -0.450 0.000 1.033 180 V HN 0.771 nan 8.190 nan 0.000 0.429 181 A N 4.105 126.912 122.820 -0.023 0.000 2.574 181 A HA 0.711 5.031 4.320 -0.000 0.000 0.297 181 A C -0.776 176.831 177.584 0.039 0.000 1.062 181 A CA -0.523 51.547 52.037 0.055 0.000 0.686 181 A CB 1.888 20.922 19.000 0.055 0.000 1.285 181 A HN 0.940 nan 8.150 nan 0.000 0.403 185 D N 0.921 121.280 120.400 -0.068 0.000 2.144 185 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 185 D C 1.554 177.820 176.300 -0.056 0.000 0.984 185 D CA 2.004 55.961 54.000 -0.071 0.000 0.834 185 D CB -0.243 40.525 40.800 -0.055 0.000 0.955 185 D HN 0.839 nan 8.370 nan 0.000 0.465 186 D N 0.475 120.863 120.400 -0.020 0.000 2.349 186 D HA -0.038 4.602 4.640 -0.000 0.000 0.224 186 D C 1.033 177.373 176.300 0.067 0.000 1.029 186 D CA -0.048 53.967 54.000 0.025 0.000 0.879 186 D CB -0.128 40.696 40.800 0.041 0.000 0.906 186 D HN 0.204 nan 8.370 nan 0.000 0.528 190 I N -0.849 119.628 120.570 -0.155 0.000 2.577 190 I HA 0.618 4.788 4.170 -0.000 0.000 0.305 190 I C -0.498 175.538 176.117 -0.134 0.000 0.986 190 I CA -0.663 60.520 61.300 -0.197 0.000 1.189 190 I CB 0.932 38.702 38.000 -0.382 0.000 1.355 190 I HN 0.361 nan 8.210 nan 0.000 0.476 191 K N 3.831 124.169 120.400 -0.103 0.000 2.231 191 K HA 0.166 4.486 4.320 -0.000 0.000 0.275 191 K C 1.049 177.619 176.600 -0.050 0.000 1.105 191 K CA 0.025 56.276 56.287 -0.060 0.000 0.931 191 K CB 0.900 33.369 32.500 -0.051 0.000 1.296 191 K HN 0.858 nan 8.250 nan 0.000 0.446 192 T N -1.007 113.525 114.554 -0.037 0.000 2.849 192 T HA -0.189 4.161 4.350 -0.000 0.000 0.270 192 T C 1.575 176.293 174.700 0.030 0.000 1.066 192 T CA 1.157 63.251 62.100 -0.010 0.000 1.130 192 T CB -0.035 68.872 68.868 0.065 0.000 0.864 192 T HN 0.593 nan 8.240 nan 0.000 0.481 193 E N 2.425 122.642 120.200 0.029 0.000 2.338 193 E HA -0.139 4.211 4.350 -0.000 0.000 0.197 193 E C 1.803 178.431 176.600 0.046 0.000 1.007 193 E CA 1.545 57.968 56.400 0.039 0.000 0.849 193 E CB -1.038 28.679 29.700 0.028 0.000 0.774 193 E HN 0.775 nan 8.360 nan 0.000 0.506 194 T N -1.094 113.483 114.554 0.039 0.000 3.107 194 T HA 0.242 4.592 4.350 -0.000 0.000 0.249 194 T C 1.037 175.789 174.700 0.087 0.000 1.096 194 T CA -0.463 61.670 62.100 0.055 0.000 1.012 194 T CB -0.424 68.472 68.868 0.045 0.000 0.977 194 T HN 0.019 nan 8.240 nan 0.000 0.527 195 L N 2.713 124.002 121.223 0.109 0.000 2.640 195 L HA 0.161 4.501 4.340 -0.000 0.000 0.280 195 L C 0.317 177.363 176.870 0.293 0.000 1.229 195 L CA 0.361 55.330 54.840 0.215 0.000 0.919 195 L CB 0.028 42.214 42.059 0.210 0.000 1.168 195 L HN 0.373 nan 8.230 nan 0.000 0.496 196 N N 2.890 121.764 118.700 0.291 0.000 2.235 196 N HA 0.181 4.921 4.740 -0.000 0.000 0.293 196 N C -1.371 173.964 175.510 -0.291 0.000 1.083 196 N CA -0.682 52.406 53.050 0.064 0.000 0.801 196 N CB 2.469 40.967 38.487 0.018 0.000 1.559 196 N HN 0.547 nan 8.380 nan 0.000 0.472 197 Q N 1.353 120.699 119.800 -0.757 0.000 2.279 197 Q HA 0.302 4.642 4.340 -0.000 0.000 0.256 197 Q C -0.019 175.646 176.000 -0.558 0.000 0.937 197 Q CA -0.432 54.601 55.803 -1.283 0.000 0.933 197 Q CB 0.819 28.762 28.738 -1.325 0.000 1.189 197 Q HN 0.704 nan 8.270 nan 0.000 0.417 198 C N 4.167 123.124 119.300 -0.572 0.000 2.810 198 C HA 0.435 4.895 4.460 -0.000 0.000 0.283 198 C C 0.251 174.920 174.990 -0.534 0.000 1.408 198 C CA -0.411 58.315 59.018 -0.487 0.000 1.727 198 C CB 0.250 27.577 27.740 -0.690 0.000 2.089 198 C HN 0.709 nan 8.230 nan 0.000 0.608 199 I N 1.959 122.191 120.570 -0.565 0.000 2.607 199 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 199 I C -0.710 175.152 176.117 -0.424 0.000 1.129 199 I CA -0.273 60.700 61.300 -0.544 0.000 1.042 199 I CB 1.529 39.019 38.000 -0.849 0.000 1.242 199 I HN 0.519 nan 8.210 nan 0.000 0.421 200 K N 3.843 124.049 120.400 -0.324 0.000 2.340 200 K HA 0.917 5.237 4.320 -0.000 0.000 0.244 200 K C -0.584 175.888 176.600 -0.214 0.000 0.973 200 K CA -0.869 55.287 56.287 -0.219 0.000 0.828 200 K CB 2.507 34.925 32.500 -0.136 0.000 1.226 200 K HN 0.488 nan 8.250 nan 0.000 0.437 201 A N 1.620 124.346 122.820 -0.156 0.000 2.444 201 A HA 0.121 4.441 4.320 -0.000 0.000 0.273 201 A C 0.028 177.525 177.584 -0.144 0.000 1.136 201 A CA -0.080 51.856 52.037 -0.168 0.000 0.799 201 A CB -0.219 18.714 19.000 -0.111 0.000 1.081 201 A HN 0.922 nan 8.150 nan 0.000 0.509 202 E N 1.584 121.679 120.200 -0.175 0.000 2.583 202 E HA 0.084 4.434 4.350 -0.000 0.000 0.204 202 E C 0.459 176.988 176.600 -0.119 0.000 0.860 202 E CA 0.398 56.724 56.400 -0.122 0.000 1.473 202 E CB 0.508 30.148 29.700 -0.100 0.000 1.469 202 E HN 0.713 nan 8.360 nan 0.000 0.788 203 V N -0.474 119.339 119.914 -0.168 0.000 3.134 203 V HA 0.311 4.431 4.120 -0.000 0.000 0.313 203 V C 1.432 177.437 176.094 -0.149 0.000 1.069 203 V CA 0.057 62.284 62.300 -0.123 0.000 1.048 203 V CB 1.596 33.384 31.823 -0.058 0.000 1.119 203 V HN 0.112 nan 8.190 nan 0.000 0.461 204 S N 1.976 117.654 115.700 -0.037 0.000 2.359 204 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 204 S C 1.606 176.225 174.600 0.030 0.000 1.039 204 S CA 2.414 60.619 58.200 0.008 0.000 1.042 204 S CB -0.642 62.593 63.200 0.058 0.000 0.915 204 S HN 1.076 nan 8.310 nan 0.000 0.439 205 W N 1.333 122.637 121.300 0.007 0.000 2.392 205 W HA -0.024 4.636 4.660 -0.000 0.000 0.279 205 W C 1.133 177.674 176.519 0.037 0.000 1.225 205 W CA 1.080 58.432 57.345 0.011 0.000 1.233 205 W CB -0.739 28.713 29.460 -0.014 0.000 1.122 205 W HN 0.445 nan 8.180 nan 0.000 0.561 206 E N 0.922 120.651 120.200 -0.785 0.000 2.481 206 E HA 0.073 4.423 4.350 -0.000 0.000 0.195 206 E C 0.974 177.410 176.600 -0.273 0.000 1.047 206 E CA 0.263 56.197 56.400 -0.777 0.000 0.867 206 E CB -0.039 29.138 29.700 -0.871 0.000 0.858 206 E HN 0.287 nan 8.360 nan 0.000 0.513 207 L N 1.092 122.230 121.223 -0.141 0.000 3.186 207 L HA 0.241 4.580 4.340 -0.000 0.000 0.292 207 L C 0.940 177.818 176.870 0.013 0.000 1.303 207 L CA -0.099 54.713 54.840 -0.047 0.000 0.940 207 L CB 0.437 42.465 42.059 -0.052 0.000 1.358 207 L HN 0.086 nan 8.230 nan 0.000 0.581 208 L N -0.302 120.951 121.223 0.050 0.000 2.131 208 L HA 0.049 4.389 4.340 -0.000 0.000 0.206 208 L C 0.928 177.842 176.870 0.074 0.000 1.087 208 L CA 1.259 56.147 54.840 0.079 0.000 0.767 208 L CB 0.131 42.263 42.059 0.122 0.000 0.917 208 L HN 0.431 nan 8.230 nan 0.000 0.441 209 Q N -0.804 119.050 119.800 0.090 0.000 2.280 209 Q HA 0.445 4.785 4.340 -0.000 0.000 0.259 209 Q C -0.275 175.793 176.000 0.114 0.000 0.964 209 Q CA 0.153 56.006 55.803 0.084 0.000 0.844 209 Q CB 1.828 30.614 28.738 0.080 0.000 1.334 209 Q HN 0.203 nan 8.270 nan 0.000 0.423 210 G N 3.083 111.937 108.800 0.091 0.000 2.697 210 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.240 210 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.240 210 G C -0.884 174.069 174.900 0.089 0.000 1.346 210 G CA 0.048 45.214 45.100 0.111 0.000 0.887 210 G HN 0.609 nan 8.290 nan 0.000 0.569 211 K N -0.697 119.762 120.400 0.098 0.000 2.621 211 K HA 0.571 4.891 4.320 -0.000 0.000 0.233 211 K C -1.084 175.572 176.600 0.093 0.000 0.972 211 K CA -0.471 55.855 56.287 0.066 0.000 0.988 211 K CB 1.321 33.855 32.500 0.057 0.000 1.187 211 K HN 1.315 nan 8.250 nan 0.000 0.471 212 V N 2.297 122.261 119.914 0.084 0.000 2.711 212 V HA 0.846 4.966 4.120 -0.000 0.000 0.304 212 V C -1.854 174.288 176.094 0.079 0.000 1.097 212 V CA -0.284 62.087 62.300 0.119 0.000 0.906 212 V CB 1.716 33.653 31.823 0.190 0.000 1.015 212 V HN 0.739 nan 8.190 nan 0.000 0.427 213 A N 5.927 128.774 122.820 0.046 0.000 2.343 213 A HA 0.980 5.300 4.320 -0.000 0.000 0.308 213 A C -0.523 177.088 177.584 0.045 0.000 1.092 213 A CA 0.055 52.089 52.037 -0.005 0.000 0.751 213 A CB 1.292 20.165 19.000 -0.212 0.000 1.203 213 A HN 1.317 nan 8.150 nan 0.000 0.452 214 E N 0.678 120.947 120.200 0.115 0.000 2.377 214 E HA 0.567 4.917 4.350 -0.000 0.000 0.266 214 E C 0.315 176.946 176.600 0.052 0.000 1.111 214 E CA -0.739 55.730 56.400 0.115 0.000 0.889 214 E CB 0.272 30.097 29.700 0.208 0.000 1.644 214 E HN 2.032 nan 8.360 nan 0.000 0.464 215 G N 1.664 110.419 108.800 -0.075 0.000 2.371 215 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.299 215 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.299 215 G C -2.048 172.764 174.900 -0.147 0.000 1.014 215 G CA 0.229 45.028 45.100 -0.502 0.000 1.097 215 G HN 0.450 nan 8.290 nan 0.000 0.512 216 P HA 0.365 nan 4.420 nan 0.000 0.269 216 P C -0.075 177.271 177.300 0.076 0.000 1.215 216 P CA 0.204 63.329 63.100 0.040 0.000 0.780 216 P CB 1.365 33.090 31.700 0.040 0.000 0.898 217 S N 1.653 117.374 115.700 0.034 0.000 2.546 217 S HA 0.462 4.932 4.470 -0.000 0.000 0.272 217 S C -1.006 173.556 174.600 -0.064 0.000 1.140 217 S CA -0.632 57.615 58.200 0.078 0.000 0.920 217 S CB 1.138 64.439 63.200 0.169 0.000 1.083 217 S HN 0.372 nan 8.310 nan 0.000 0.476 218 L N 3.992 125.164 121.223 -0.086 0.000 2.341 218 L HA 0.689 5.029 4.340 -0.000 0.000 0.278 218 L C -1.537 175.282 176.870 -0.085 0.000 1.005 218 L CA -0.622 54.069 54.840 -0.247 0.000 0.818 218 L CB 1.212 42.921 42.059 -0.583 0.000 1.259 218 L HN 0.702 nan 8.230 nan 0.000 0.418 219 L N 4.146 125.321 121.223 -0.080 0.000 2.422 219 L HA 0.533 4.873 4.340 -0.000 0.000 0.264 219 L C -0.603 176.265 176.870 -0.003 0.000 0.984 219 L CA -0.721 54.115 54.840 -0.006 0.000 0.819 219 L CB 2.865 44.891 42.059 -0.055 0.000 1.330 219 L HN 0.524 nan 8.230 nan 0.000 0.410 220 K N 3.060 123.480 120.400 0.034 0.000 2.270 220 K HA 0.576 4.896 4.320 -0.000 0.000 0.255 220 K C -1.338 175.264 176.600 0.003 0.000 0.936 220 K CA -0.692 55.572 56.287 -0.039 0.000 0.809 220 K CB 1.944 34.424 32.500 -0.033 0.000 1.131 220 K HN 0.531 nan 8.250 nan 0.000 0.427 221 K N 3.391 123.796 120.400 0.009 0.000 2.565 221 K HA 0.185 4.505 4.320 -0.000 0.000 0.251 221 K C -1.098 175.502 176.600 0.001 0.000 0.956 221 K CA -0.506 55.774 56.287 -0.011 0.000 0.809 221 K CB 0.871 33.308 32.500 -0.104 0.000 1.267 221 K HN 0.772 nan 8.250 nan 0.000 0.438 222 N N 2.501 121.187 118.700 -0.022 0.000 2.727 222 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 222 N C 0.479 175.958 175.510 -0.052 0.000 1.048 222 N CA 1.690 54.725 53.050 -0.024 0.000 0.714 222 N CB -1.422 37.057 38.487 -0.013 0.000 0.959 222 N HN 1.097 nan 8.380 nan 0.000 0.544 223 G N -3.196 105.541 108.800 -0.105 0.000 2.184 223 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.264 223 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.264 223 G C -0.041 174.711 174.900 -0.247 0.000 0.975 223 G CA 0.407 45.414 45.100 -0.154 0.000 0.642 223 G HN 0.572 nan 8.290 nan 0.000 0.536 224 V N 0.442 120.194 119.914 -0.270 0.000 2.555 224 V HA 0.632 4.752 4.120 -0.000 0.000 0.302 224 V C -0.311 175.518 176.094 -0.443 0.000 1.038 224 V CA -1.181 60.928 62.300 -0.320 0.000 0.887 224 V CB 1.501 33.141 31.823 -0.304 0.000 0.991 224 V HN 0.219 nan 8.190 nan 0.000 0.434 225 Y N 3.538 123.690 120.300 -0.247 0.000 2.341 225 Y HA 0.552 5.102 4.550 -0.000 0.000 0.340 225 Y C -0.474 175.341 175.900 -0.142 0.000 0.997 225 Y CA -0.449 57.560 58.100 -0.151 0.000 1.149 225 Y CB 0.967 39.334 38.460 -0.155 0.000 1.171 225 Y HN 0.527 nan 8.280 nan 0.000 0.494 226 Y N 3.928 124.297 120.300 0.116 0.000 2.342 226 Y HA 0.392 4.943 4.550 0.000 0.000 0.338 226 Y C -0.583 175.355 175.900 0.063 0.000 0.965 226 Y CA -1.023 57.149 58.100 0.121 0.000 1.159 226 Y CB 1.217 39.632 38.460 -0.076 0.000 1.157 226 Y HN 0.443 nan 8.280 nan 0.000 0.486 227 L N 6.117 127.462 121.223 0.204 0.000 2.264 227 L HA 0.577 4.916 4.340 -0.000 0.000 0.287 227 L C -1.064 175.890 176.870 0.140 0.000 1.039 227 L CA -0.548 54.233 54.840 -0.098 0.000 0.829 227 L CB 0.006 41.659 42.059 -0.678 0.000 1.211 227 L HN 0.480 nan 8.230 nan 0.000 0.427 228 I N 6.892 127.530 120.570 0.114 0.000 2.321 228 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 228 I C -0.654 175.542 176.117 0.132 0.000 0.998 228 I CA -0.574 60.803 61.300 0.129 0.000 1.227 228 I CB 0.751 38.812 38.000 0.103 0.000 1.368 228 I HN 0.645 nan 8.210 nan 0.000 0.466 229 Y N 2.634 122.957 120.300 0.037 0.000 2.644 229 Y HA 0.788 5.338 4.550 0.000 0.000 0.338 229 Y C -0.802 175.111 175.900 0.021 0.000 1.119 229 Y CA -1.231 56.867 58.100 -0.005 0.000 1.060 229 Y CB 1.084 39.509 38.460 -0.058 0.000 1.294 229 Y HN 0.356 nan 8.280 nan 0.000 0.472 230 S N 0.733 116.506 115.700 0.122 0.000 2.537 230 S HA 0.915 5.385 4.470 -0.000 0.000 0.301 230 S C -0.766 173.921 174.600 0.146 0.000 1.092 230 S CA -0.410 57.764 58.200 -0.043 0.000 1.048 230 S CB 1.453 64.441 63.200 -0.355 0.000 1.053 230 S HN 0.999 nan 8.310 nan 0.000 0.501 231 A N 2.741 125.619 122.820 0.096 0.000 2.413 231 A HA 0.899 5.219 4.320 -0.000 0.000 0.307 231 A C -0.471 177.245 177.584 0.220 0.000 1.087 231 A CA -0.725 51.366 52.037 0.090 0.000 0.750 231 A CB 0.688 19.539 19.000 -0.249 0.000 1.296 231 A HN 0.863 nan 8.150 nan 0.000 0.423 232 N N 0.325 119.173 118.700 0.246 0.000 5.244 232 N HA -0.141 4.599 4.740 -0.000 0.000 0.373 232 N C -0.796 174.983 175.510 0.448 0.000 1.667 232 N CA -0.123 53.124 53.050 0.328 0.000 2.596 232 N CB -0.427 38.265 38.487 0.341 0.000 0.527 232 N HN 0.977 nan 8.380 nan 0.000 0.673 233 H N 2.008 121.200 119.070 0.203 0.000 3.034 233 H HA -0.052 4.504 4.556 -0.000 0.000 0.324 233 H C 1.306 176.605 175.328 -0.048 0.000 1.015 233 H CA 1.069 57.166 56.048 0.082 0.000 1.429 233 H CB 0.325 30.072 29.762 -0.025 0.000 1.429 233 H HN 0.646 nan 8.280 nan 0.000 0.585 234 Y N 3.149 123.286 120.300 -0.273 0.000 2.315 234 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 234 Y C 1.723 177.610 175.900 -0.021 0.000 1.154 234 Y CA 1.398 59.043 58.100 -0.758 0.000 1.229 234 Y CB -0.305 37.733 38.460 -0.702 0.000 0.980 234 Y HN 0.605 nan 8.280 nan 0.000 0.540 235 E N 0.777 120.796 120.200 -0.302 0.000 2.338 235 E HA -0.147 4.202 4.350 -0.000 0.000 0.197 235 E C 0.383 177.050 176.600 0.112 0.000 1.007 235 E CA 0.261 56.552 56.400 -0.181 0.000 0.849 235 E CB -0.183 29.255 29.700 -0.437 0.000 0.774 235 E HN 0.485 nan 8.360 nan 0.000 0.506 236 N N 1.344 120.146 118.700 0.170 0.000 2.520 236 N HA -0.025 4.715 4.740 -0.000 0.000 0.273 236 N C 0.483 176.177 175.510 0.308 0.000 1.155 236 N CA 0.137 53.314 53.050 0.211 0.000 0.967 236 N CB 0.802 39.407 38.487 0.196 0.000 1.092 236 N HN -0.030 nan 8.380 nan 0.000 0.457 237 K N 1.846 122.412 120.400 0.277 0.000 2.280 237 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 237 K C 1.468 178.152 176.600 0.140 0.000 1.047 237 K CA 1.116 57.519 56.287 0.192 0.000 0.942 237 K CB 0.055 32.657 32.500 0.170 0.000 0.739 237 K HN 0.601 nan 8.250 nan 0.000 0.457 238 G N -0.025 108.885 108.800 0.182 0.000 3.181 238 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.219 238 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.219 238 G C -0.196 174.880 174.900 0.294 0.000 1.182 238 G CA -0.398 44.820 45.100 0.198 0.000 0.791 238 G HN 0.143 nan 8.290 nan 0.000 0.537 239 Y N 1.640 122.040 120.300 0.168 0.000 2.895 239 Y HA 0.318 4.868 4.550 -0.000 0.000 0.334 239 Y C 0.760 176.766 175.900 0.177 0.000 1.261 239 Y CA 0.683 58.910 58.100 0.212 0.000 1.560 239 Y CB 0.479 39.083 38.460 0.240 0.000 1.253 239 Y HN 0.143 nan 8.280 nan 0.000 0.582 240 G N 3.355 112.181 108.800 0.043 0.000 2.660 240 G HA2 0.549 4.508 3.960 -0.000 0.000 0.290 240 G HA3 0.549 4.508 3.960 -0.000 0.000 0.290 240 G C -2.193 172.656 174.900 -0.085 0.000 1.432 240 G CA -0.847 44.231 45.100 -0.037 0.000 0.807 240 G HN 0.559 nan 8.290 nan 0.000 0.485 241 V N -0.005 119.748 119.914 -0.268 0.000 2.483 241 V HA 0.903 5.023 4.120 -0.000 0.000 0.295 241 V C 0.771 176.610 176.094 -0.424 0.000 1.035 241 V CA 0.349 62.472 62.300 -0.295 0.000 0.896 241 V CB 1.247 32.875 31.823 -0.326 0.000 0.986 241 V HN 1.258 nan 8.190 nan 0.000 0.447 242 G N 2.572 111.094 108.800 -0.463 0.000 2.766 242 G HA2 0.778 4.738 3.960 -0.000 0.000 0.288 242 G HA3 0.778 4.738 3.960 -0.000 0.000 0.288 242 G C -1.738 172.889 174.900 -0.455 0.000 1.408 242 G CA -0.601 44.240 45.100 -0.431 0.000 0.852 242 G HN 0.837 nan 8.290 nan 0.000 0.487 243 Y N -2.244 117.941 120.300 -0.191 0.000 2.638 243 Y HA 0.880 5.430 4.550 0.000 0.000 0.339 243 Y C -0.363 175.722 175.900 0.308 0.000 1.084 243 Y CA -1.440 56.690 58.100 0.050 0.000 1.068 243 Y CB 1.541 40.034 38.460 0.054 0.000 1.294 243 Y HN 1.062 nan 8.280 nan 0.000 0.480 244 A N 1.025 124.103 122.820 0.430 0.000 2.539 244 A HA 0.796 5.116 4.320 -0.000 0.000 0.296 244 A C -0.765 177.115 177.584 0.493 0.000 1.073 244 A CA -0.285 51.956 52.037 0.339 0.000 0.700 244 A CB 1.267 20.434 19.000 0.278 0.000 1.296 244 A HN 1.273 nan 8.150 nan 0.000 0.405 245 T N -1.496 113.282 114.554 0.374 0.000 2.942 245 T HA 0.863 5.213 4.350 -0.000 0.000 0.289 245 T C -0.158 174.569 174.700 0.044 0.000 1.044 245 T CA -0.363 61.836 62.100 0.165 0.000 1.023 245 T CB 1.647 70.448 68.868 -0.112 0.000 1.123 245 T HN 1.810 nan 8.240 nan 0.000 0.512 246 S N -0.735 114.832 115.700 -0.222 0.000 2.552 246 S HA 0.375 4.845 4.470 -0.000 0.000 0.272 246 S C -0.764 173.701 174.600 -0.224 0.000 1.150 246 S CA -0.649 57.267 58.200 -0.473 0.000 0.849 246 S CB 1.610 64.017 63.200 -1.322 0.000 1.113 246 S HN 0.698 nan 8.310 nan 0.000 0.458 247 D N 1.583 121.869 120.400 -0.191 0.000 2.355 247 D HA 0.144 4.784 4.640 -0.000 0.000 0.218 247 D C 0.869 177.194 176.300 0.042 0.000 1.004 247 D CA 0.926 54.908 54.000 -0.031 0.000 0.880 247 D CB 0.387 41.146 40.800 -0.067 0.000 0.911 247 D HN 0.634 nan 8.370 nan 0.000 0.528 248 T N -1.735 112.663 114.554 -0.260 0.000 2.916 248 T HA 0.551 4.901 4.350 -0.000 0.000 0.292 248 T C -2.961 171.115 174.700 -1.039 0.000 1.055 248 T CA -2.222 59.563 62.100 -0.526 0.000 1.009 248 T CB 2.875 71.522 68.868 -0.367 0.000 1.118 248 T HN -0.344 nan 8.240 nan 0.000 0.497 252 P HA 0.340 nan 4.420 nan 0.000 0.272 252 P C -1.317 175.647 177.300 -0.561 0.000 1.230 252 P CA -0.055 62.799 63.100 -0.409 0.000 0.788 252 P CB 0.779 32.365 31.700 -0.189 0.000 0.949 253 W N 0.147 121.386 121.300 -0.102 0.000 2.529 253 W HA 0.460 5.120 4.660 -0.000 0.000 0.321 253 W C -0.795 175.682 176.519 -0.070 0.000 1.047 253 W CA -0.605 56.688 57.345 -0.087 0.000 1.216 253 W CB 1.452 30.850 29.460 -0.103 0.000 1.357 253 W HN -0.028 nan 8.180 nan 0.000 0.489 254 V N 3.811 123.828 119.914 0.171 0.000 2.384 254 V HA 0.286 4.406 4.120 -0.000 0.000 0.287 254 V C 0.085 176.248 176.094 0.115 0.000 1.020 254 V CA -1.512 60.844 62.300 0.095 0.000 0.850 254 V CB 0.984 32.830 31.823 0.039 0.000 0.987 254 V HN 0.416 nan 8.190 nan 0.000 0.436 255 K N 3.384 123.836 120.400 0.087 0.000 2.298 255 K HA 0.260 4.580 4.320 -0.000 0.000 0.280 255 K C -0.348 176.254 176.600 0.004 0.000 1.032 255 K CA -0.477 55.856 56.287 0.077 0.000 0.958 255 K CB 0.592 33.162 32.500 0.117 0.000 0.978 255 K HN 0.618 nan 8.250 nan 0.000 0.472 256 Y N 2.539 122.632 120.300 -0.344 0.000 2.717 256 Y HA -0.160 4.390 4.550 0.000 0.000 0.330 256 Y C 1.395 177.180 175.900 -0.192 0.000 1.217 256 Y CA 0.133 57.972 58.100 -0.434 0.000 1.506 256 Y CB 0.424 38.260 38.460 -1.041 0.000 1.268 256 Y HN 0.764 nan 8.280 nan 0.000 0.561 257 S N 3.740 119.184 115.700 -0.427 0.000 2.423 257 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 257 S C 0.967 175.237 174.600 -0.549 0.000 1.014 257 S CA 1.017 58.991 58.200 -0.376 0.000 0.965 257 S CB -0.123 62.938 63.200 -0.231 0.000 0.785 257 S HN 0.686 nan 8.310 nan 0.000 0.495 258 K N 1.726 121.433 120.400 -1.154 0.000 2.500 258 K HA 0.299 4.619 4.320 -0.000 0.000 0.206 258 K C -0.481 175.749 176.600 -0.617 0.000 1.034 258 K CA -0.295 55.492 56.287 -0.833 0.000 1.179 258 K CB -0.331 31.740 32.500 -0.716 0.000 0.884 258 K HN 0.306 nan 8.250 nan 0.000 0.493 259 N N 3.311 121.717 118.700 -0.491 0.000 2.416 259 N HA 0.065 4.805 4.740 -0.000 0.000 0.246 259 N C -2.314 172.722 175.510 -0.790 0.000 1.260 259 N CA -0.901 51.909 53.050 -0.400 0.000 0.897 259 N CB 0.211 38.656 38.487 -0.071 0.000 1.110 259 N HN 0.096 nan 8.380 nan 0.000 0.439 260 P HA 0.169 nan 4.420 nan 0.000 0.281 260 P C 0.462 177.418 177.300 -0.573 0.000 1.249 260 P CA -0.480 61.873 63.100 -1.245 0.000 0.810 260 P CB 0.964 31.644 31.700 -1.700 0.000 1.008 261 L N 0.928 121.900 121.223 -0.419 0.000 2.179 261 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 261 L C 1.080 177.755 176.870 -0.324 0.000 1.096 261 L CA 1.459 56.139 54.840 -0.267 0.000 0.779 261 L CB -1.119 40.803 42.059 -0.229 0.000 0.922 261 L HN 0.362 nan 8.230 nan 0.000 0.443 262 L N -0.541 120.441 121.223 -0.401 0.000 2.580 262 L HA 0.428 4.768 4.340 -0.000 0.000 0.266 262 L C -0.815 175.849 176.870 -0.344 0.000 0.955 262 L CA -0.037 54.576 54.840 -0.378 0.000 0.886 262 L CB 1.470 43.245 42.059 -0.473 0.000 1.263 262 L HN 0.155 nan 8.230 nan 0.000 0.406 263 Q N 4.420 124.065 119.800 -0.259 0.000 3.825 263 Q HA 0.578 4.918 4.340 -0.000 0.000 0.218 263 Q C -0.458 175.482 176.000 -0.100 0.000 0.882 263 Q CA 0.118 55.827 55.803 -0.158 0.000 0.766 263 Q CB 0.969 29.611 28.738 -0.159 0.000 1.497 263 Q HN 1.241 nan 8.270 nan 0.000 0.428 264 G N 2.239 110.981 108.800 -0.096 0.000 3.019 264 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.686 264 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.686 264 G C -1.115 173.736 174.900 -0.081 0.000 1.056 264 G CA -0.402 44.662 45.100 -0.058 0.000 0.774 264 G HN 0.550 nan 8.290 nan 0.000 0.583 265 D N 1.556 121.922 120.400 -0.057 0.000 2.280 265 D HA 0.700 5.340 4.640 -0.000 0.000 0.243 265 D C 1.255 177.531 176.300 -0.040 0.000 1.129 265 D CA 0.717 54.688 54.000 -0.049 0.000 0.848 265 D CB 1.223 42.017 40.800 -0.010 0.000 1.107 265 D HN 0.859 nan 8.370 nan 0.000 0.471 266 A N 3.963 126.759 122.820 -0.041 0.000 1.873 266 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 266 A C 2.120 179.688 177.584 -0.026 0.000 1.186 266 A CA 1.679 53.696 52.037 -0.032 0.000 0.616 266 A CB -0.947 18.032 19.000 -0.034 0.000 0.823 266 A HN 0.674 nan 8.150 nan 0.000 0.442 267 A N -0.381 122.425 122.820 -0.023 0.000 1.902 267 A HA -0.115 4.204 4.320 -0.000 0.000 0.217 267 A C 2.399 179.969 177.584 -0.023 0.000 1.181 267 A CA 2.636 54.661 52.037 -0.019 0.000 0.623 267 A CB -1.235 17.758 19.000 -0.012 0.000 0.818 267 A HN 0.773 nan 8.150 nan 0.000 0.443 268 T N -4.648 109.885 114.554 -0.035 0.000 3.054 268 T HA 0.380 4.730 4.350 -0.000 0.000 0.259 268 T C 1.490 176.156 174.700 -0.057 0.000 1.092 268 T CA 1.135 63.202 62.100 -0.055 0.000 1.121 268 T CB -0.094 68.712 68.868 -0.104 0.000 0.912 268 T HN 1.749 nan 8.240 nan 0.000 0.489 269 G N 1.568 110.340 108.800 -0.045 0.000 2.153 269 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.252 269 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.252 269 G C -0.050 174.827 174.900 -0.037 0.000 0.994 269 G CA 0.153 45.234 45.100 -0.032 0.000 0.698 269 G HN 0.649 nan 8.290 nan 0.000 0.521 270 L N 0.224 121.406 121.223 -0.070 0.000 2.453 270 L HA 0.510 4.850 4.340 -0.000 0.000 0.272 270 L C 1.164 178.030 176.870 -0.006 0.000 1.182 270 L CA -0.184 54.614 54.840 -0.070 0.000 0.858 270 L CB 0.973 42.927 42.059 -0.175 0.000 1.120 270 L HN 0.327 nan 8.230 nan 0.000 0.474 271 V N -0.768 119.158 119.914 0.020 0.000 3.155 271 V HA 0.883 5.003 4.120 -0.000 0.000 0.313 271 V C 0.636 176.651 176.094 -0.131 0.000 1.162 271 V CA -0.187 62.111 62.300 -0.003 0.000 1.048 271 V CB 1.368 33.217 31.823 0.043 0.000 1.092 271 V HN 0.910 nan 8.190 nan 0.000 0.447 272 G N 1.243 109.910 108.800 -0.222 0.000 2.273 272 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.280 272 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.280 272 G C 0.247 175.264 174.900 0.195 0.000 1.047 272 G CA 0.611 45.505 45.100 -0.344 0.000 0.869 272 G HN 2.152 nan 8.290 nan 0.000 0.502 273 T N -1.469 113.202 114.554 0.196 0.000 2.727 273 T HA 0.694 5.044 4.350 -0.000 0.000 0.295 273 T C 0.796 175.557 174.700 0.103 0.000 0.915 273 T CA 0.566 62.793 62.100 0.212 0.000 1.066 273 T CB 2.019 70.878 68.868 -0.016 0.000 0.891 273 T HN 1.842 nan 8.240 nan 0.000 0.516 274 G N 1.653 110.506 108.800 0.088 0.000 2.427 274 G HA2 0.423 4.383 3.960 -0.000 0.000 0.306 274 G HA3 0.423 4.383 3.960 -0.000 0.000 0.306 274 G C -0.611 174.217 174.900 -0.120 0.000 1.280 274 G CA -0.604 44.411 45.100 -0.143 0.000 0.837 274 G HN 1.043 nan 8.290 nan 0.000 0.482 275 H N -0.846 118.201 119.070 -0.038 0.000 2.542 275 H HA -0.067 4.489 4.556 -0.000 0.000 0.313 275 H C 0.724 176.128 175.328 0.126 0.000 0.960 275 H CA 1.009 57.152 56.048 0.157 0.000 1.032 275 H CB -0.822 29.167 29.762 0.378 0.000 1.620 275 H HN 1.282 nan 8.280 nan 0.000 0.346 276 G N 1.126 110.103 108.800 0.295 0.000 3.075 276 G HA2 0.875 4.835 3.960 -0.000 0.000 0.253 276 G HA3 0.875 4.835 3.960 -0.000 0.000 0.253 276 G C -1.147 173.669 174.900 -0.139 0.000 1.353 276 G CA -0.308 44.786 45.100 -0.010 0.000 1.051 276 G HN 0.864 nan 8.290 nan 0.000 0.553 277 A N -0.205 122.250 122.820 -0.610 0.000 2.540 277 A HA 0.808 5.128 4.320 -0.000 0.000 0.297 277 A C -3.146 174.222 177.584 -0.361 0.000 1.056 277 A CA -1.125 50.756 52.037 -0.260 0.000 0.700 277 A CB 2.109 21.093 19.000 -0.026 0.000 1.280 277 A HN 0.426 nan 8.150 nan 0.000 0.398 278 P HA 0.732 nan 4.420 nan 0.000 0.282 278 P C -1.038 176.438 177.300 0.292 0.000 1.249 278 P CA -0.165 62.845 63.100 -0.150 0.000 0.806 278 P CB 0.513 31.828 31.700 -0.640 0.000 0.984 279 F N -1.794 118.294 119.950 0.229 0.000 2.678 279 F HA 0.561 5.088 4.527 -0.000 0.000 0.308 279 F C -0.944 174.647 175.800 -0.347 0.000 1.118 279 F CA -1.364 56.660 58.000 0.040 0.000 0.959 279 F CB 1.185 40.173 39.000 -0.019 0.000 1.305 279 F HN 0.209 nan 8.300 nan 0.000 0.443 280 Q N 1.569 120.885 119.800 -0.806 0.000 2.260 280 Q HA 0.655 4.995 4.340 -0.000 0.000 0.242 280 Q C -1.116 174.610 176.000 -0.456 0.000 0.932 280 Q CA -0.489 54.625 55.803 -1.149 0.000 0.891 280 Q CB 1.488 29.442 28.738 -1.307 0.000 1.222 280 Q HN 0.931 nan 8.270 nan 0.000 0.453 281 C N 1.824 120.844 119.300 -0.467 0.000 2.423 281 C HA 0.314 4.774 4.460 -0.000 0.000 0.378 281 C C 1.384 176.059 174.990 -0.525 0.000 1.244 281 C CA -0.686 58.116 59.018 -0.360 0.000 1.978 281 C CB 1.168 28.814 27.740 -0.156 0.000 2.252 281 C HN 0.981 nan 8.230 nan 0.000 0.526 282 K N 1.198 121.299 120.400 -0.498 0.000 2.089 282 K HA -0.207 4.112 4.320 -0.000 0.000 0.210 282 K C 1.229 177.768 176.600 -0.102 0.000 1.048 282 K CA 2.345 58.477 56.287 -0.258 0.000 0.926 282 K CB -0.165 32.303 32.500 -0.054 0.000 0.714 282 K HN 0.814 nan 8.250 nan 0.000 0.448 283 D N -1.160 119.186 120.400 -0.090 0.000 2.349 283 D HA -0.001 4.639 4.640 -0.000 0.000 0.224 283 D C 1.100 177.371 176.300 -0.049 0.000 1.029 283 D CA 0.916 54.888 54.000 -0.048 0.000 0.879 283 D CB 0.266 41.048 40.800 -0.031 0.000 0.906 283 D HN 0.325 nan 8.370 nan 0.000 0.528 284 G N -0.026 108.715 108.800 -0.097 0.000 2.175 284 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 284 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 284 G C 0.388 175.254 174.900 -0.056 0.000 0.982 284 G CA 0.431 45.484 45.100 -0.077 0.000 0.641 284 G HN 0.829 nan 8.290 nan 0.000 0.527 285 S N -1.072 114.586 115.700 -0.070 0.000 2.707 285 S HA 0.792 5.262 4.470 -0.000 0.000 0.276 285 S C -0.235 174.325 174.600 -0.067 0.000 1.179 285 S CA -0.458 57.757 58.200 0.026 0.000 0.992 285 S CB 1.527 64.734 63.200 0.011 0.000 1.030 285 S HN 0.536 nan 8.310 nan 0.000 0.554 286 W N -0.066 121.197 121.300 -0.062 0.000 2.719 286 W HA 0.694 5.354 4.660 0.001 0.000 0.352 286 W C 0.134 176.554 176.519 -0.164 0.000 1.085 286 W CA -0.683 56.608 57.345 -0.089 0.000 1.187 286 W CB 1.564 31.098 29.460 0.123 0.000 1.417 286 W HN 0.464 nan 8.180 nan 0.000 0.557 287 K N 1.110 121.375 120.400 -0.226 0.000 2.480 287 K HA 0.394 4.714 4.320 -0.000 0.000 0.258 287 K C -2.071 174.325 176.600 -0.340 0.000 0.990 287 K CA -1.293 54.775 56.287 -0.366 0.000 0.857 287 K CB 2.612 34.636 32.500 -0.793 0.000 1.384 287 K HN 0.522 nan 8.250 nan 0.000 0.446 288 Y N 1.350 121.595 120.300 -0.092 0.000 2.332 288 Y HA 0.443 4.993 4.550 -0.000 0.000 0.326 288 Y C -0.645 175.460 175.900 0.341 0.000 0.978 288 Y CA -0.813 57.325 58.100 0.064 0.000 1.205 288 Y CB 0.919 39.439 38.460 0.101 0.000 1.131 288 Y HN 0.590 nan 8.280 nan 0.000 0.462 289 I N 8.083 128.690 120.570 0.063 0.000 2.440 289 I HA 0.492 4.662 4.170 -0.000 0.000 0.294 289 I C -1.397 174.718 176.117 -0.003 0.000 0.995 289 I CA -0.450 60.896 61.300 0.077 0.000 1.306 289 I CB 0.423 38.440 38.000 0.029 0.000 1.407 289 I HN 0.623 nan 8.210 nan 0.000 0.501 290 F N 5.342 125.303 119.950 0.018 0.000 2.713 290 F HA 0.476 5.003 4.527 0.000 0.000 0.311 290 F C -0.948 174.950 175.800 0.164 0.000 1.141 290 F CA -1.032 57.004 58.000 0.061 0.000 0.939 290 F CB 0.806 39.912 39.000 0.178 0.000 1.325 290 F HN 0.546 nan 8.300 nan 0.000 0.453 291 H N 1.204 120.497 119.070 0.372 0.000 2.517 291 H HA 0.958 5.514 4.556 -0.000 0.000 0.346 291 H C -1.406 174.225 175.328 0.505 0.000 1.222 291 H CA -0.720 55.508 56.048 0.300 0.000 1.314 291 H CB 1.666 31.560 29.762 0.221 0.000 1.609 291 H HN 1.134 nan 8.280 nan 0.000 0.571 292 A N 0.741 123.987 122.820 0.710 0.000 2.609 292 A HA 0.309 4.629 4.320 -0.000 0.000 0.291 292 A C -1.200 176.674 177.584 0.482 0.000 1.096 292 A CA -0.844 51.525 52.037 0.552 0.000 0.684 292 A CB 0.689 19.932 19.000 0.405 0.000 1.282 292 A HN 0.935 nan 8.150 nan 0.000 0.412 293 H N 0.404 119.680 119.070 0.343 0.000 2.913 293 H HA -0.054 4.502 4.556 -0.000 0.000 0.365 293 H C 0.812 176.287 175.328 0.245 0.000 1.155 293 H CA 0.435 56.642 56.048 0.264 0.000 1.417 293 H CB 0.662 30.552 29.762 0.212 0.000 1.386 293 H HN 0.808 nan 8.280 nan 0.000 0.614 294 W N 2.023 123.437 121.300 0.191 0.000 2.321 294 W HA -0.211 4.448 4.660 -0.001 0.000 0.306 294 W C -0.181 176.391 176.519 0.088 0.000 1.217 294 W CA 1.879 59.257 57.345 0.055 0.000 1.257 294 W CB 0.142 29.586 29.460 -0.027 0.000 1.145 294 W HN 0.616 nan 8.180 nan 0.000 0.509 295 S N -3.126 112.610 115.700 0.060 0.000 2.656 295 S HA 0.519 4.989 4.470 -0.000 0.000 0.265 295 S C 0.232 174.903 174.600 0.118 0.000 1.132 295 S CA -0.197 57.984 58.200 -0.032 0.000 0.819 295 S CB 0.708 63.847 63.200 -0.101 0.000 1.119 295 S HN 0.195 nan 8.310 nan 0.000 0.476 296 A N 0.438 123.307 122.820 0.083 0.000 2.019 296 A HA 0.338 4.658 4.320 -0.000 0.000 0.219 296 A C 2.123 179.771 177.584 0.106 0.000 1.164 296 A CA 2.051 54.151 52.037 0.106 0.000 0.644 296 A CB -1.412 17.629 19.000 0.067 0.000 0.805 296 A HN 1.581 nan 8.150 nan 0.000 0.449 297 A N -1.270 121.610 122.820 0.101 0.000 1.984 297 A HA 0.290 4.610 4.320 -0.000 0.000 0.214 297 A C 0.885 178.522 177.584 0.090 0.000 1.173 297 A CA 1.214 53.305 52.037 0.090 0.000 0.673 297 A CB 0.044 19.100 19.000 0.092 0.000 0.830 297 A HN 0.439 nan 8.150 nan 0.000 0.453 298 E N -1.211 119.072 120.200 0.140 0.000 2.256 298 E HA 0.576 4.926 4.350 -0.000 0.000 0.268 298 E C 0.166 176.831 176.600 0.108 0.000 0.877 298 E CA -0.474 56.000 56.400 0.123 0.000 0.757 298 E CB 0.988 30.816 29.700 0.212 0.000 1.183 298 E HN 0.154 nan 8.360 nan 0.000 0.418 299 I N 1.783 122.316 120.570 -0.062 0.000 2.233 299 I HA -0.106 4.064 4.170 -0.000 0.000 0.243 299 I C 0.787 176.945 176.117 0.067 0.000 1.093 299 I CA 0.718 61.903 61.300 -0.193 0.000 1.380 299 I CB 0.035 37.826 38.000 -0.349 0.000 1.067 299 I HN 0.480 nan 8.210 nan 0.000 0.413 300 Q N 2.630 122.446 119.800 0.028 0.000 2.259 300 Q HA 0.274 4.613 4.340 -0.000 0.000 0.249 300 Q C -2.268 173.651 176.000 -0.135 0.000 0.914 300 Q CA -1.951 53.849 55.803 -0.004 0.000 0.904 300 Q CB 0.908 29.619 28.738 -0.045 0.000 1.213 300 Q HN 0.074 nan 8.270 nan 0.000 0.428 301 P HA 0.222 nan 4.420 nan 0.000 0.290 301 P C -0.906 176.463 177.300 0.114 0.000 1.276 301 P CA -0.487 62.577 63.100 -0.060 0.000 0.808 301 P CB 1.019 32.629 31.700 -0.149 0.000 0.966 302 R N 0.960 121.512 120.500 0.088 0.000 2.643 302 R HA 0.424 4.764 4.340 -0.000 0.000 0.270 302 R C 0.919 177.274 176.300 0.092 0.000 1.061 302 R CA 0.385 56.558 56.100 0.123 0.000 1.107 302 R CB 0.106 30.371 30.300 -0.057 0.000 0.999 302 R HN 0.583 nan 8.270 nan 0.000 0.460 303 T N -2.011 112.625 114.554 0.137 0.000 2.883 303 T HA 0.503 4.853 4.350 -0.000 0.000 0.296 303 T C -0.355 174.279 174.700 -0.110 0.000 1.117 303 T CA -0.875 61.218 62.100 -0.012 0.000 1.006 303 T CB 1.994 70.855 68.868 -0.011 0.000 1.191 303 T HN 0.342 nan 8.240 nan 0.000 0.508 304 S N 0.372 115.836 115.700 -0.394 0.000 2.578 304 S HA 0.813 5.283 4.470 -0.000 0.000 0.301 304 S C -1.606 172.465 174.600 -0.881 0.000 1.091 304 S CA -0.550 57.373 58.200 -0.463 0.000 1.032 304 S CB 0.585 63.572 63.200 -0.354 0.000 1.064 304 S HN 0.670 nan 8.310 nan 0.000 0.508 305 Y N 0.026 120.010 120.300 -0.526 0.000 2.615 305 Y HA 0.633 5.183 4.550 -0.000 0.000 0.341 305 Y C -0.468 175.069 175.900 -0.604 0.000 1.089 305 Y CA -0.971 56.786 58.100 -0.571 0.000 1.049 305 Y CB 1.223 39.266 38.460 -0.696 0.000 1.296 305 Y HN 0.425 nan 8.280 nan 0.000 0.470 306 I N 1.665 122.199 120.570 -0.059 0.000 2.533 306 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 306 I C -0.827 175.453 176.117 0.273 0.000 1.056 306 I CA -0.743 60.639 61.300 0.136 0.000 1.057 306 I CB 2.149 40.255 38.000 0.177 0.000 1.240 306 I HN 0.490 nan 8.210 nan 0.000 0.423 307 K N 3.380 124.022 120.400 0.404 0.000 2.346 307 K HA 0.469 4.789 4.320 -0.000 0.000 0.238 307 K C -1.240 175.489 176.600 0.215 0.000 1.039 307 K CA -1.021 55.455 56.287 0.316 0.000 0.861 307 K CB 1.441 34.166 32.500 0.374 0.000 1.278 307 K HN 0.422 nan 8.250 nan 0.000 0.460 308 D N 0.575 121.059 120.400 0.141 0.000 2.344 308 D HA 0.211 4.851 4.640 -0.000 0.000 0.244 308 D C -0.990 175.412 176.300 0.171 0.000 1.134 308 D CA 0.359 54.423 54.000 0.107 0.000 0.930 308 D CB 0.701 41.526 40.800 0.042 0.000 1.175 308 D HN 0.177 nan 8.370 nan 0.000 0.437 309 F N 0.232 120.175 119.950 -0.012 0.000 2.581 309 F HA 0.549 5.076 4.527 -0.000 0.000 0.311 309 F C -1.356 174.383 175.800 -0.101 0.000 1.113 309 F CA -0.531 57.437 58.000 -0.053 0.000 0.935 309 F CB 1.579 40.602 39.000 0.038 0.000 1.232 309 F HN 0.401 nan 8.300 nan 0.000 0.445 310 A N 5.580 127.791 122.820 -1.014 0.000 2.605 310 A HA 0.759 5.079 4.320 -0.000 0.000 0.294 310 A C -2.023 174.946 177.584 -1.025 0.000 1.062 310 A CA -0.625 50.924 52.037 -0.813 0.000 0.682 310 A CB 1.234 19.999 19.000 -0.391 0.000 1.278 310 A HN 0.653 nan 8.150 nan 0.000 0.410 311 I N 2.428 122.508 120.570 -0.817 0.000 2.382 311 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 311 I C 0.896 176.735 176.117 -0.464 0.000 1.002 311 I CA -0.510 60.339 61.300 -0.753 0.000 1.135 311 I CB 1.900 39.365 38.000 -0.892 0.000 1.288 311 I HN 0.782 nan 8.210 nan 0.000 0.448 312 S N 2.773 118.254 115.700 -0.365 0.000 2.606 312 S HA 0.031 4.500 4.470 -0.000 0.000 0.257 312 S C 1.015 175.516 174.600 -0.165 0.000 1.327 312 S CA -0.226 57.839 58.200 -0.225 0.000 0.984 312 S CB 0.829 63.922 63.200 -0.178 0.000 0.941 312 S HN 0.729 nan 8.310 nan 0.000 0.576 313 D N -0.552 119.782 120.400 -0.110 0.000 2.218 313 D HA -0.192 4.448 4.640 -0.000 0.000 0.204 313 D C 1.382 177.650 176.300 -0.052 0.000 0.976 313 D CA 1.176 55.133 54.000 -0.072 0.000 0.853 313 D CB -0.526 40.242 40.800 -0.052 0.000 0.939 313 D HN 0.732 nan 8.370 nan 0.000 0.481 314 Q N -0.087 119.681 119.800 -0.053 0.000 2.228 314 Q HA 0.239 4.579 4.340 -0.000 0.000 0.211 314 Q C 0.576 176.569 176.000 -0.011 0.000 0.890 314 Q CA 0.289 56.077 55.803 -0.026 0.000 0.953 314 Q CB -0.317 28.409 28.738 -0.020 0.000 1.053 314 Q HN 0.428 nan 8.270 nan 0.000 0.471 315 G N 0.369 109.155 108.800 -0.024 0.000 2.249 315 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.273 315 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.273 315 G C -0.235 174.679 174.900 0.022 0.000 1.036 315 G CA 0.409 45.540 45.100 0.052 0.000 0.824 315 G HN 0.261 nan 8.290 nan 0.000 0.504 316 V N 0.135 119.961 119.914 -0.148 0.000 2.417 316 V HA 0.575 4.695 4.120 -0.000 0.000 0.291 316 V C 0.736 176.531 176.094 -0.498 0.000 1.024 316 V CA -0.947 61.204 62.300 -0.249 0.000 0.861 316 V CB 1.908 33.628 31.823 -0.171 0.000 0.985 316 V HN 0.256 nan 8.190 nan 0.000 0.436 317 V N 4.217 123.671 119.914 -0.766 0.000 2.607 317 V HA 0.642 4.762 4.120 -0.000 0.000 0.289 317 V C 0.467 176.186 176.094 -0.626 0.000 1.053 317 V CA -0.182 61.561 62.300 -0.928 0.000 0.996 317 V CB 1.713 32.758 31.823 -1.298 0.000 0.995 317 V HN 1.067 nan 8.190 nan 0.000 0.476 318 T N 2.068 116.236 114.554 -0.643 0.000 2.912 318 T HA 0.770 5.120 4.350 -0.000 0.000 0.299 318 T C -0.970 173.492 174.700 -0.397 0.000 1.052 318 T CA -0.549 61.304 62.100 -0.411 0.000 0.996 318 T CB 1.510 70.201 68.868 -0.295 0.000 1.070 318 T HN 0.349 nan 8.240 nan 0.000 0.465 319 I N 3.198 123.619 120.570 -0.248 0.000 2.418 319 I HA 0.617 4.787 4.170 -0.000 0.000 0.287 319 I C 0.112 176.157 176.117 -0.120 0.000 1.008 319 I CA -0.378 60.834 61.300 -0.148 0.000 1.104 319 I CB 1.753 39.606 38.000 -0.245 0.000 1.264 319 I HN 1.073 nan 8.210 nan 0.000 0.438 320 S N 4.000 119.668 115.700 -0.053 0.000 2.727 320 S HA 0.962 5.432 4.470 -0.000 0.000 0.278 320 S C -0.338 174.267 174.600 0.008 0.000 1.186 320 S CA -0.288 57.887 58.200 -0.042 0.000 0.836 320 S CB 1.631 64.791 63.200 -0.068 0.000 1.186 320 S HN 1.394 nan 8.310 nan 0.000 0.499 321 G N 0.042 108.843 108.800 0.002 0.000 2.707 321 G HA2 0.119 4.079 3.960 -0.000 0.000 0.686 321 G HA3 0.119 4.079 3.960 -0.000 0.000 0.686 321 G C -0.389 174.535 174.900 0.039 0.000 1.315 321 G CA -0.476 44.636 45.100 0.019 0.000 0.832 321 G HN 1.433 nan 8.290 nan 0.000 0.573 322 T N 0.622 115.198 114.554 0.035 0.000 2.867 322 T HA 0.363 4.713 4.350 -0.000 0.000 0.297 322 T C 1.144 175.888 174.700 0.074 0.000 0.989 322 T CA 0.019 62.143 62.100 0.041 0.000 1.159 322 T CB 1.177 70.062 68.868 0.028 0.000 0.928 322 T HN 1.032 nan 8.240 nan 0.000 0.538 323 V N 5.505 125.472 119.914 0.089 0.000 2.540 323 V HA 0.042 4.162 4.120 -0.000 0.000 0.297 323 V C 0.779 176.944 176.094 0.118 0.000 1.024 323 V CA 0.058 62.438 62.300 0.133 0.000 1.105 323 V CB -0.190 31.697 31.823 0.106 0.000 0.938 323 V HN 0.706 nan 8.190 nan 0.000 0.482 324 I N 6.281 126.930 120.570 0.133 0.000 2.396 324 I HA 0.208 4.378 4.170 -0.000 0.000 0.289 324 I C 0.607 176.815 176.117 0.151 0.000 1.056 324 I CA -0.045 61.322 61.300 0.111 0.000 1.365 324 I CB 0.468 38.527 38.000 0.098 0.000 1.407 324 I HN 0.526 nan 8.210 nan 0.000 0.509 325 K N 8.571 129.049 120.400 0.130 0.000 2.244 325 K HA 0.319 4.639 4.320 -0.000 0.000 0.263 325 K C -2.308 174.293 176.600 0.001 0.000 1.103 325 K CA -1.567 54.801 56.287 0.135 0.000 0.966 325 K CB 0.674 33.248 32.500 0.124 0.000 1.429 325 K HN 0.327 nan 8.250 nan 0.000 0.434 326 P HA 0.100 nan 4.420 nan 0.000 0.274 326 P C -0.851 176.407 177.300 -0.069 0.000 1.246 326 P CA -0.320 62.783 63.100 0.005 0.000 0.795 326 P CB 0.904 32.578 31.700 -0.044 0.000 1.006 327 R N -0.678 119.849 120.500 0.046 0.000 2.836 327 R HA 0.758 5.098 4.340 -0.000 0.000 0.269 327 R C -1.499 174.861 176.300 0.101 0.000 1.010 327 R CA -1.190 54.908 56.100 -0.004 0.000 0.930 327 R CB 0.895 31.175 30.300 -0.034 0.000 1.218 327 R HN 0.129 nan 8.270 nan 0.000 0.473 328 V N 2.434 122.397 119.914 0.081 0.000 2.495 328 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 328 V C -0.227 175.940 176.094 0.122 0.000 1.031 328 V CA -0.757 61.634 62.300 0.152 0.000 0.871 328 V CB 1.446 33.376 31.823 0.178 0.000 0.988 328 V HN 0.520 nan 8.190 nan 0.000 0.432 329 L N 4.832 126.128 121.223 0.123 0.000 2.322 329 L HA 0.749 5.089 4.340 -0.000 0.000 0.269 329 L C -0.090 176.829 176.870 0.082 0.000 1.012 329 L CA -0.801 54.088 54.840 0.082 0.000 0.815 329 L CB 2.071 44.163 42.059 0.055 0.000 1.295 329 L HN 0.736 nan 8.230 nan 0.000 0.438 330 K N 0.000 120.435 120.400 0.058 0.000 2.780 330 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 330 K CA 0.000 56.316 56.287 0.048 0.000 0.838 330 K CB 0.000 32.529 32.500 0.048 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543