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 1a8f_1_A DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL DAGLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVKHSTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFKDSAHGF DATA SEQUENCE LKVPPRMDAK MYLGYEYVTA IRNLREGTc 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.310 176.300 0.016 0.000 2.045 3 D CA 0.000 54.007 54.000 0.011 0.000 0.868 3 D CB 0.000 40.805 40.800 0.009 0.000 0.688 4 K N 2.041 122.448 120.400 0.013 0.000 2.514 4 K HA 0.236 4.556 4.320 -0.001 0.000 0.207 4 K C -0.448 176.159 176.600 0.012 0.000 1.035 4 K CA -0.202 56.095 56.287 0.016 0.000 1.113 4 K CB 1.313 33.820 32.500 0.013 0.000 0.846 4 K HN 0.343 nan 8.250 nan 0.000 0.491 5 T N 1.331 115.892 114.554 0.012 0.000 2.771 5 T HA 0.263 4.613 4.350 -0.001 0.000 0.281 5 T C -0.239 174.478 174.700 0.029 0.000 0.982 5 T CA -0.387 61.719 62.100 0.010 0.000 0.978 5 T CB 2.217 71.086 68.868 0.001 0.000 0.930 5 T HN -0.207 nan 8.240 nan 0.000 0.447 6 V N 5.187 125.131 119.914 0.050 0.000 2.333 6 V HA 0.326 4.445 4.120 -0.001 0.000 0.274 6 V C 0.522 176.683 176.094 0.111 0.000 1.028 6 V CA -0.786 61.571 62.300 0.094 0.000 0.851 6 V CB 0.710 32.641 31.823 0.180 0.000 1.000 6 V HN 0.720 nan 8.190 nan 0.000 0.456 7 R N 4.876 125.415 120.500 0.064 0.000 2.272 7 R HA 0.131 4.471 4.340 -0.001 0.000 0.334 7 R C -0.386 175.957 176.300 0.072 0.000 1.117 7 R CA -0.190 55.947 56.100 0.062 0.000 0.966 7 R CB 0.611 30.919 30.300 0.013 0.000 1.049 7 R HN 0.689 nan 8.270 nan 0.000 0.477 8 W N 4.552 125.869 121.300 0.027 0.000 2.316 8 W HA 0.157 4.817 4.660 -0.001 0.000 0.311 8 W C -0.429 176.113 176.519 0.039 0.000 1.217 8 W CA -0.935 56.447 57.345 0.061 0.000 1.199 8 W CB 1.342 30.875 29.460 0.122 0.000 1.202 8 W HN 0.440 nan 8.180 nan 0.000 0.528 9 c N 6.687 125.208 118.600 -0.133 0.000 2.281 9 c HA 0.683 5.253 4.570 -0.001 0.000 0.336 9 c C 0.448 174.655 174.090 0.195 0.000 1.217 9 c CA -0.309 56.030 56.329 0.018 0.000 1.730 9 c CB -1.226 41.231 42.510 -0.087 0.000 2.338 9 c HN 0.576 nan 8.230 nan 0.000 0.521 10 A N 5.305 128.243 122.820 0.198 0.000 2.301 10 A HA 0.654 4.974 4.320 -0.001 0.000 0.312 10 A C -0.450 177.178 177.584 0.073 0.000 1.182 10 A CA -0.321 51.816 52.037 0.167 0.000 0.826 10 A CB 0.743 19.822 19.000 0.132 0.000 1.134 10 A HN 0.804 nan 8.150 nan 0.000 0.501 11 V N 3.134 123.082 119.914 0.056 0.000 2.304 11 V HA 0.482 4.601 4.120 -0.001 0.000 0.269 11 V C 0.763 176.819 176.094 -0.062 0.000 1.036 11 V CA 0.877 63.175 62.300 -0.003 0.000 0.840 11 V CB -0.485 31.343 31.823 0.008 0.000 1.036 11 V HN 1.409 nan 8.190 nan 0.000 0.466 12 S N 3.730 119.382 115.700 -0.081 0.000 3.513 12 S HA -0.191 4.278 4.470 -0.001 0.000 0.636 12 S C 1.439 175.958 174.600 -0.136 0.000 2.452 12 S CA 0.929 59.052 58.200 -0.129 0.000 2.644 12 S CB -0.243 62.838 63.200 -0.199 0.000 0.331 12 S HN 0.852 nan 8.310 nan 0.000 1.787 13 E N 0.277 120.343 120.200 -0.223 0.000 2.072 13 E HA -0.072 4.278 4.350 -0.001 0.000 0.190 13 E C 1.812 178.355 176.600 -0.095 0.000 0.982 13 E CA 1.992 58.289 56.400 -0.173 0.000 0.803 13 E CB -0.539 29.045 29.700 -0.194 0.000 0.755 13 E HN 0.839 nan 8.360 nan 0.000 0.453 14 H N 0.774 119.825 119.070 -0.033 0.000 2.357 14 H HA 0.005 4.560 4.556 -0.001 0.000 0.301 14 H C 2.156 177.479 175.328 -0.008 0.000 1.082 14 H CA 0.931 56.967 56.048 -0.020 0.000 1.342 14 H CB 0.162 29.944 29.762 0.034 0.000 1.389 14 H HN 0.165 nan 8.280 nan 0.000 0.511 15 E N 0.824 121.091 120.200 0.112 0.000 2.077 15 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 15 E C 2.549 179.184 176.600 0.058 0.000 0.989 15 E CA 0.755 57.203 56.400 0.080 0.000 0.800 15 E CB -0.109 29.632 29.700 0.068 0.000 0.746 15 E HN 0.488 nan 8.360 nan 0.000 0.452 16 A N 0.817 123.654 122.820 0.028 0.000 1.933 16 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 16 A C 2.360 179.945 177.584 0.001 0.000 1.175 16 A CA 1.840 53.889 52.037 0.020 0.000 0.628 16 A CB -0.743 18.253 19.000 -0.006 0.000 0.814 16 A HN 0.173 nan 8.150 nan 0.000 0.444 17 T N -0.561 113.972 114.554 -0.036 0.000 2.777 17 T HA -0.122 4.228 4.350 -0.001 0.000 0.266 17 T C 1.982 176.663 174.700 -0.032 0.000 1.040 17 T CA 1.667 63.701 62.100 -0.109 0.000 1.141 17 T CB -0.138 68.532 68.868 -0.331 0.000 0.868 17 T HN 0.630 nan 8.240 nan 0.000 0.444 18 K N 0.187 120.615 120.400 0.047 0.000 2.155 18 K HA -0.061 4.259 4.320 -0.001 0.000 0.203 18 K C 2.624 179.319 176.600 0.158 0.000 1.052 18 K CA 0.940 57.327 56.287 0.166 0.000 0.948 18 K CB -0.462 32.147 32.500 0.180 0.000 0.728 18 K HN 0.345 nan 8.250 nan 0.000 0.448 19 c N 1.486 120.153 118.600 0.111 0.000 2.429 19 c HA -0.075 4.495 4.570 -0.001 0.000 0.277 19 c C 2.536 176.676 174.090 0.083 0.000 1.262 19 c CA 1.142 57.557 56.329 0.143 0.000 1.733 19 c CB -0.698 41.888 42.510 0.127 0.000 2.010 19 c HN 0.557 nan 8.230 nan 0.000 0.483 20 Q N 0.030 119.846 119.800 0.027 0.000 2.084 20 Q HA -0.150 4.190 4.340 -0.001 0.000 0.202 20 Q C 2.498 178.459 176.000 -0.065 0.000 0.978 20 Q CA 2.046 57.833 55.803 -0.026 0.000 0.844 20 Q CB -0.200 28.519 28.738 -0.031 0.000 0.898 20 Q HN 0.652 nan 8.270 nan 0.000 0.426 21 S N 0.170 115.845 115.700 -0.041 0.000 2.383 21 S HA -0.107 4.362 4.470 -0.001 0.000 0.227 21 S C 1.396 175.723 174.600 -0.454 0.000 1.026 21 S CA 0.601 58.728 58.200 -0.121 0.000 0.981 21 S CB -0.242 62.972 63.200 0.023 0.000 0.818 21 S HN 0.352 nan 8.310 nan 0.000 0.472 22 F N 3.270 122.864 119.950 -0.593 0.000 2.069 22 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 22 F C 2.363 177.932 175.800 -0.386 0.000 1.113 22 F CA 1.563 59.179 58.000 -0.640 0.000 1.214 22 F CB -0.936 37.968 39.000 -0.159 0.000 0.978 22 F HN 0.079 nan 8.300 nan 0.000 0.474 23 R N 0.349 120.688 120.500 -0.267 0.000 2.083 23 R HA -0.187 4.153 4.340 -0.001 0.000 0.237 23 R C 1.843 177.991 176.300 -0.252 0.000 1.137 23 R CA 2.235 58.146 56.100 -0.315 0.000 0.951 23 R CB -0.697 29.484 30.300 -0.197 0.000 0.851 23 R HN 0.254 nan 8.270 nan 0.000 0.434 24 D N -0.647 119.607 120.400 -0.244 0.000 2.183 24 D HA -0.109 4.531 4.640 -0.001 0.000 0.203 24 D C 1.752 177.836 176.300 -0.360 0.000 0.969 24 D CA 1.235 55.070 54.000 -0.275 0.000 0.842 24 D CB -0.268 40.362 40.800 -0.283 0.000 0.957 24 D HN 0.493 nan 8.370 nan 0.000 0.484 25 H N -0.552 118.281 119.070 -0.395 0.000 2.436 25 H HA 0.084 4.639 4.556 -0.001 0.000 0.294 25 H C 1.917 177.197 175.328 -0.080 0.000 1.048 25 H CA 0.641 56.464 56.048 -0.376 0.000 1.353 25 H CB 0.194 29.392 29.762 -0.940 0.000 1.414 25 H HN -0.047 nan 8.280 nan 0.000 0.536 26 M N 0.463 120.074 119.600 0.019 0.000 2.159 26 M HA -0.126 4.353 4.480 -0.001 0.000 0.263 26 M C 1.803 178.101 176.300 -0.003 0.000 1.063 26 M CA 1.295 56.655 55.300 0.100 0.000 1.110 26 M CB -0.452 32.107 32.600 -0.069 0.000 1.374 26 M HN 0.105 nan 8.290 nan 0.000 0.411 27 K N 0.304 120.658 120.400 -0.077 0.000 2.281 27 K HA -0.065 4.255 4.320 -0.001 0.000 0.203 27 K C 1.941 178.506 176.600 -0.058 0.000 1.046 27 K CA 1.575 57.815 56.287 -0.078 0.000 0.938 27 K CB -0.469 31.969 32.500 -0.104 0.000 0.737 27 K HN 0.509 nan 8.250 nan 0.000 0.458 28 S N -0.210 115.466 115.700 -0.039 0.000 2.558 28 S HA -0.023 4.447 4.470 -0.001 0.000 0.217 28 S C 1.674 176.264 174.600 -0.017 0.000 0.975 28 S CA 0.603 58.790 58.200 -0.022 0.000 0.912 28 S CB 0.028 63.224 63.200 -0.006 0.000 0.776 28 S HN 0.108 nan 8.310 nan 0.000 0.526 29 V N -2.695 117.189 119.914 -0.050 0.000 3.426 29 V HA 0.540 4.659 4.120 -0.001 0.000 0.271 29 V C 0.032 175.994 176.094 -0.221 0.000 1.530 29 V CA -0.585 61.588 62.300 -0.212 0.000 1.021 29 V CB -0.164 31.343 31.823 -0.528 0.000 0.824 29 V HN 0.270 nan 8.190 nan 0.000 0.432 30 I N 3.774 124.276 120.570 -0.113 0.000 2.428 30 I HA 0.536 4.706 4.170 -0.001 0.000 0.296 30 I C -2.021 174.073 176.117 -0.038 0.000 0.985 30 I CA -2.507 58.757 61.300 -0.059 0.000 1.260 30 I CB 0.856 38.842 38.000 -0.024 0.000 1.389 30 I HN 0.177 nan 8.210 nan 0.000 0.484 31 P HA 0.075 nan 4.420 nan 0.000 0.270 31 P C 0.755 178.046 177.300 -0.014 0.000 1.223 31 P CA -0.178 62.914 63.100 -0.014 0.000 0.785 31 P CB 0.434 32.134 31.700 -0.001 0.000 0.923 32 S N -0.173 115.518 115.700 -0.015 0.000 2.469 32 S HA -0.163 4.307 4.470 -0.001 0.000 0.238 32 S C 0.999 175.592 174.600 -0.011 0.000 0.998 32 S CA 1.172 59.362 58.200 -0.017 0.000 0.957 32 S CB -0.833 62.357 63.200 -0.016 0.000 0.764 32 S HN 0.627 nan 8.310 nan 0.000 0.514 33 D N 0.911 121.309 120.400 -0.004 0.000 2.340 33 D HA 0.263 4.902 4.640 -0.001 0.000 0.217 33 D C 0.799 177.102 176.300 0.006 0.000 1.081 33 D CA 0.005 54.006 54.000 0.001 0.000 0.842 33 D CB -0.410 40.393 40.800 0.006 0.000 0.934 33 D HN 0.420 nan 8.370 nan 0.000 0.511 34 G N 0.938 109.740 108.800 0.003 0.000 2.535 34 G HA2 0.480 4.440 3.960 -0.001 0.000 0.303 34 G HA3 0.480 4.440 3.960 -0.001 0.000 0.303 34 G C -2.529 172.372 174.900 0.003 0.000 1.237 34 G CA -1.392 43.713 45.100 0.008 0.000 0.986 34 G HN -0.032 nan 8.290 nan 0.000 0.494 35 P HA 0.167 nan 4.420 nan 0.000 0.268 35 P C -0.233 177.051 177.300 -0.027 0.000 1.205 35 P CA 0.069 63.172 63.100 0.003 0.000 0.771 35 P CB 1.322 33.033 31.700 0.018 0.000 0.858 36 S N 1.656 117.333 115.700 -0.038 0.000 2.600 36 S HA 0.556 5.025 4.470 -0.001 0.000 0.300 36 S C -0.600 173.939 174.600 -0.101 0.000 1.087 36 S CA -0.769 57.383 58.200 -0.080 0.000 0.965 36 S CB 1.264 64.427 63.200 -0.063 0.000 1.089 36 S HN 0.152 nan 8.310 nan 0.000 0.496 37 V N 1.774 121.579 119.914 -0.182 0.000 2.394 37 V HA 0.772 4.892 4.120 -0.001 0.000 0.282 37 V C 0.435 176.476 176.094 -0.090 0.000 1.031 37 V CA -0.360 61.829 62.300 -0.184 0.000 0.881 37 V CB 0.794 32.337 31.823 -0.467 0.000 0.982 37 V HN 1.175 nan 8.190 nan 0.000 0.451 38 A N 4.001 126.817 122.820 -0.007 0.000 2.330 38 A HA 0.684 5.004 4.320 -0.001 0.000 0.327 38 A C -0.461 177.160 177.584 0.061 0.000 1.155 38 A CA -0.394 51.647 52.037 0.008 0.000 0.803 38 A CB 1.037 20.042 19.000 0.008 0.000 1.208 38 A HN 0.839 nan 8.150 nan 0.000 0.477 39 c N 1.947 120.577 118.600 0.049 0.000 2.319 39 c HA 0.633 5.203 4.570 -0.001 0.000 0.335 39 c C 0.177 174.305 174.090 0.063 0.000 1.274 39 c CA -0.525 55.858 56.329 0.090 0.000 1.806 39 c CB 0.269 42.820 42.510 0.069 0.000 2.329 39 c HN 0.586 nan 8.230 nan 0.000 0.524 40 V N 3.890 123.851 119.914 0.078 0.000 2.409 40 V HA 0.443 4.562 4.120 -0.001 0.000 0.291 40 V C -0.045 176.072 176.094 0.038 0.000 1.020 40 V CA -0.577 61.746 62.300 0.038 0.000 0.848 40 V CB 1.470 33.304 31.823 0.019 0.000 0.990 40 V HN 0.837 nan 8.190 nan 0.000 0.430 41 K N 5.091 125.500 120.400 0.015 0.000 2.185 41 K HA 0.617 4.936 4.320 -0.001 0.000 0.269 41 K C -0.718 175.872 176.600 -0.015 0.000 0.987 41 K CA -0.669 55.621 56.287 0.005 0.000 0.865 41 K CB 0.961 33.456 32.500 -0.009 0.000 1.090 41 K HN 0.562 nan 8.250 nan 0.000 0.450 42 K N 1.810 122.198 120.400 -0.021 0.000 2.439 42 K HA 0.391 4.711 4.320 -0.001 0.000 0.260 42 K C 0.029 176.596 176.600 -0.054 0.000 1.032 42 K CA -0.647 55.616 56.287 -0.040 0.000 0.882 42 K CB 1.740 34.215 32.500 -0.042 0.000 1.420 42 K HN 0.604 nan 8.250 nan 0.000 0.455 43 A N 0.225 123.004 122.820 -0.069 0.000 2.123 43 A HA 0.057 4.376 4.320 -0.001 0.000 0.214 43 A C 0.468 177.997 177.584 -0.091 0.000 1.152 43 A CA 1.201 53.188 52.037 -0.083 0.000 0.728 43 A CB -0.100 18.853 19.000 -0.078 0.000 0.814 43 A HN 0.665 nan 8.150 nan 0.000 0.464 44 S N -3.105 112.543 115.700 -0.088 0.000 2.615 44 S HA 0.358 4.828 4.470 -0.001 0.000 0.268 44 S C 0.507 175.067 174.600 -0.067 0.000 1.146 44 S CA -0.047 58.109 58.200 -0.073 0.000 0.818 44 S CB -0.228 62.887 63.200 -0.141 0.000 1.111 44 S HN 0.882 nan 8.310 nan 0.000 0.465 45 Y N 0.701 121.015 120.300 0.022 0.000 2.193 45 Y HA -0.024 4.525 4.550 -0.001 0.000 0.285 45 Y C 1.888 177.793 175.900 0.009 0.000 1.166 45 Y CA 1.634 59.754 58.100 0.033 0.000 1.181 45 Y CB -0.590 37.913 38.460 0.071 0.000 0.976 45 Y HN 0.533 nan 8.280 nan 0.000 0.520 46 L N 1.236 121.877 121.223 -0.970 0.000 2.109 46 L HA -0.077 4.263 4.340 -0.001 0.000 0.207 46 L C 1.586 178.278 176.870 -0.297 0.000 1.086 46 L CA 1.870 56.287 54.840 -0.705 0.000 0.760 46 L CB -0.898 40.669 42.059 -0.821 0.000 0.910 46 L HN 0.141 nan 8.230 nan 0.000 0.437 47 D N -0.894 119.357 120.400 -0.249 0.000 2.144 47 D HA -0.191 4.449 4.640 -0.001 0.000 0.199 47 D C 2.329 178.569 176.300 -0.100 0.000 0.984 47 D CA 1.584 55.500 54.000 -0.141 0.000 0.834 47 D CB -0.474 40.257 40.800 -0.115 0.000 0.955 47 D HN 0.430 nan 8.370 nan 0.000 0.465 48 c N 0.243 118.794 118.600 -0.082 0.000 2.446 48 c HA -0.034 4.536 4.570 -0.001 0.000 0.277 48 c C 2.815 176.872 174.090 -0.054 0.000 1.275 48 c CA -0.125 56.172 56.329 -0.052 0.000 1.727 48 c CB -0.904 41.596 42.510 -0.016 0.000 2.010 48 c HN 0.341 nan 8.230 nan 0.000 0.486 49 I N 0.679 121.226 120.570 -0.037 0.000 2.118 49 I HA -0.295 3.875 4.170 -0.001 0.000 0.241 49 I C 2.755 178.842 176.117 -0.049 0.000 1.070 49 I CA 1.774 63.059 61.300 -0.026 0.000 1.327 49 I CB -0.460 37.545 38.000 0.009 0.000 1.034 49 I HN 0.360 nan 8.210 nan 0.000 0.405 50 R N 0.467 120.928 120.500 -0.065 0.000 2.092 50 R HA -0.087 4.253 4.340 -0.001 0.000 0.231 50 R C 2.437 178.702 176.300 -0.057 0.000 1.119 50 R CA 1.306 57.369 56.100 -0.062 0.000 0.970 50 R CB -0.463 29.795 30.300 -0.069 0.000 0.864 50 R HN 0.383 nan 8.270 nan 0.000 0.440 51 A N 1.265 124.049 122.820 -0.060 0.000 1.902 51 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 51 A C 2.139 179.690 177.584 -0.056 0.000 1.181 51 A CA 1.236 53.240 52.037 -0.054 0.000 0.623 51 A CB -0.443 18.525 19.000 -0.054 0.000 0.818 51 A HN 0.171 nan 8.150 nan 0.000 0.443 52 I N -0.225 120.307 120.570 -0.064 0.000 2.179 52 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 52 I C 2.933 179.017 176.117 -0.054 0.000 1.088 52 I CA 1.083 62.342 61.300 -0.068 0.000 1.357 52 I CB -0.312 37.637 38.000 -0.084 0.000 1.051 52 I HN 0.332 nan 8.210 nan 0.000 0.409 53 A N 0.569 123.358 122.820 -0.051 0.000 1.972 53 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 53 A C 2.288 179.846 177.584 -0.044 0.000 1.169 53 A CA 1.734 53.742 52.037 -0.048 0.000 0.635 53 A CB -0.657 18.312 19.000 -0.051 0.000 0.810 53 A HN 0.440 nan 8.150 nan 0.000 0.446 54 A N -1.423 121.371 122.820 -0.043 0.000 2.278 54 A HA 0.297 4.617 4.320 -0.001 0.000 0.212 54 A C 0.887 178.451 177.584 -0.034 0.000 1.213 54 A CA 0.666 52.680 52.037 -0.038 0.000 0.840 54 A CB -0.517 18.461 19.000 -0.038 0.000 0.866 54 A HN 0.627 nan 8.150 nan 0.000 0.489 55 N N -0.461 118.218 118.700 -0.035 0.000 2.776 55 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 55 N C 0.353 175.845 175.510 -0.029 0.000 1.111 55 N CA 1.432 54.464 53.050 -0.031 0.000 0.711 55 N CB -1.503 36.969 38.487 -0.025 0.000 1.065 55 N HN 0.739 nan 8.380 nan 0.000 0.556 56 E N -1.527 118.653 120.200 -0.034 0.000 2.473 56 E HA 0.420 4.770 4.350 -0.001 0.000 0.204 56 E C 0.440 177.020 176.600 -0.033 0.000 0.994 56 E CA 0.662 57.044 56.400 -0.031 0.000 0.945 56 E CB 0.595 30.276 29.700 -0.032 0.000 0.990 56 E HN 0.461 nan 8.360 nan 0.000 0.493 57 A N 0.374 123.167 122.820 -0.046 0.000 2.602 57 A HA 0.395 4.714 4.320 -0.001 0.000 0.290 57 A C -0.906 176.630 177.584 -0.081 0.000 1.114 57 A CA -0.676 51.325 52.037 -0.059 0.000 0.683 57 A CB 1.306 20.261 19.000 -0.074 0.000 1.281 57 A HN -0.088 nan 8.150 nan 0.000 0.416 58 D N -0.489 119.845 120.400 -0.110 0.000 2.470 58 D HA 0.421 5.060 4.640 -0.001 0.000 0.238 58 D C 0.505 176.676 176.300 -0.214 0.000 1.054 58 D CA 1.427 55.357 54.000 -0.117 0.000 0.896 58 D CB 0.994 41.756 40.800 -0.063 0.000 1.118 58 D HN 0.828 nan 8.370 nan 0.000 0.497 59 A N 0.612 123.186 122.820 -0.410 0.000 2.515 59 A HA 0.659 4.979 4.320 -0.001 0.000 0.298 59 A C -1.375 175.587 177.584 -1.036 0.000 1.059 59 A CA -0.597 51.008 52.037 -0.720 0.000 0.698 59 A CB 2.458 20.877 19.000 -0.967 0.000 1.289 59 A HN -0.059 nan 8.150 nan 0.000 0.404 60 V N 0.886 120.386 119.914 -0.691 0.000 3.077 60 V HA 0.680 4.799 4.120 -0.001 0.000 0.299 60 V C -0.792 175.276 176.094 -0.043 0.000 1.276 60 V CA -0.280 61.768 62.300 -0.420 0.000 0.993 60 V CB 2.624 34.344 31.823 -0.171 0.000 1.076 60 V HN 1.077 nan 8.190 nan 0.000 0.434 61 T N 7.056 121.738 114.554 0.212 0.000 2.767 61 T HA 0.681 5.030 4.350 -0.001 0.000 0.288 61 T C -0.472 174.370 174.700 0.237 0.000 0.963 61 T CA -0.176 62.117 62.100 0.322 0.000 1.019 61 T CB 0.700 69.858 68.868 0.483 0.000 0.923 61 T HN 0.508 nan 8.240 nan 0.000 0.468 62 L N 2.295 123.623 121.223 0.176 0.000 2.354 62 L HA 0.478 4.817 4.340 -0.001 0.000 0.269 62 L C 0.231 177.006 176.870 -0.158 0.000 1.005 62 L CA -1.261 53.603 54.840 0.039 0.000 0.819 62 L CB 2.025 44.103 42.059 0.033 0.000 1.311 62 L HN 0.617 nan 8.230 nan 0.000 0.423 63 D N 1.093 121.197 120.400 -0.493 0.000 2.419 63 D HA 0.124 4.763 4.640 -0.001 0.000 0.236 63 D C 0.980 177.168 176.300 -0.187 0.000 1.165 63 D CA 0.532 53.988 54.000 -0.907 0.000 0.882 63 D CB 1.508 41.983 40.800 -0.541 0.000 1.201 63 D HN 0.625 nan 8.370 nan 0.000 0.443 64 A N 2.808 125.681 122.820 0.088 0.000 2.015 64 A HA 0.010 4.330 4.320 -0.001 0.000 0.219 64 A C 2.096 179.829 177.584 0.248 0.000 1.163 64 A CA 1.505 53.719 52.037 0.295 0.000 0.646 64 A CB -0.998 18.304 19.000 0.502 0.000 0.806 64 A HN 0.717 nan 8.150 nan 0.000 0.448 65 G N -0.005 108.920 108.800 0.209 0.000 2.422 65 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.218 65 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.218 65 G C 1.427 176.342 174.900 0.026 0.000 1.146 65 G CA 1.066 46.212 45.100 0.077 0.000 0.769 65 G HN 0.472 nan 8.290 nan 0.000 0.547 66 L N 0.435 121.643 121.223 -0.025 0.000 2.418 66 L HA 0.049 4.389 4.340 -0.001 0.000 0.218 66 L C 2.735 179.652 176.870 0.078 0.000 1.125 66 L CA -0.162 54.651 54.840 -0.046 0.000 0.835 66 L CB -0.155 41.728 42.059 -0.293 0.000 0.953 66 L HN 0.033 nan 8.230 nan 0.000 0.454 67 V N -0.485 119.482 119.914 0.089 0.000 2.469 67 V HA -0.341 3.779 4.120 -0.001 0.000 0.251 67 V C 2.255 178.438 176.094 0.149 0.000 1.064 67 V CA 1.857 64.221 62.300 0.106 0.000 1.066 67 V CB -0.706 31.176 31.823 0.099 0.000 0.667 67 V HN 0.434 nan 8.190 nan 0.000 0.461 68 Y N 1.383 121.698 120.300 0.026 0.000 2.097 68 Y HA -0.271 4.279 4.550 -0.001 0.000 0.282 68 Y C 2.509 178.468 175.900 0.099 0.000 1.152 68 Y CA 2.216 60.335 58.100 0.031 0.000 1.136 68 Y CB -0.315 38.106 38.460 -0.065 0.000 0.975 68 Y HN 0.328 nan 8.280 nan 0.000 0.498 69 D N -0.081 120.475 120.400 0.261 0.000 2.178 69 D HA -0.178 4.462 4.640 -0.001 0.000 0.201 69 D C 2.154 178.511 176.300 0.095 0.000 0.980 69 D CA 1.270 55.379 54.000 0.181 0.000 0.842 69 D CB -0.236 40.718 40.800 0.257 0.000 0.948 69 D HN 0.519 nan 8.370 nan 0.000 0.472 70 A N 0.467 123.357 122.820 0.117 0.000 1.969 70 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 70 A C 2.042 179.659 177.584 0.054 0.000 1.169 70 A CA 0.927 53.013 52.037 0.081 0.000 0.635 70 A CB -0.740 18.313 19.000 0.089 0.000 0.810 70 A HN 0.338 nan 8.150 nan 0.000 0.445 71 Y N 0.392 120.645 120.300 -0.078 0.000 2.286 71 Y HA 0.208 4.758 4.550 -0.001 0.000 0.293 71 Y C 0.617 176.439 175.900 -0.131 0.000 1.124 71 Y CA -0.011 58.026 58.100 -0.105 0.000 1.178 71 Y CB -0.292 38.086 38.460 -0.137 0.000 1.010 71 Y HN 0.150 nan 8.280 nan 0.000 0.536 72 L N 1.849 122.957 121.223 -0.192 0.000 2.559 72 L HA 0.009 4.348 4.340 -0.001 0.000 0.282 72 L C 0.875 177.590 176.870 -0.257 0.000 1.232 72 L CA 0.143 54.828 54.840 -0.258 0.000 0.885 72 L CB -0.133 41.839 42.059 -0.145 0.000 1.131 72 L HN 0.279 nan 8.230 nan 0.000 0.498 73 A N 5.932 128.596 122.820 -0.260 0.000 2.483 73 A HA 0.281 4.601 4.320 -0.001 0.000 0.238 73 A C -1.465 176.051 177.584 -0.113 0.000 1.070 73 A CA -0.749 51.178 52.037 -0.183 0.000 0.770 73 A CB -0.242 18.668 19.000 -0.150 0.000 1.008 73 A HN 0.687 nan 8.150 nan 0.000 0.497 74 P HA 0.140 nan 4.420 nan 0.000 0.248 74 P C -0.157 177.086 177.300 -0.096 0.000 1.708 74 P CA -0.181 62.862 63.100 -0.095 0.000 1.062 74 P CB 0.259 31.919 31.700 -0.067 0.000 1.562 75 N N 1.019 119.654 118.700 -0.108 0.000 2.305 75 N HA -0.081 4.659 4.740 -0.001 0.000 0.179 75 N C 0.762 176.209 175.510 -0.103 0.000 1.019 75 N CA 0.377 53.375 53.050 -0.087 0.000 0.869 75 N CB -0.944 37.504 38.487 -0.064 0.000 1.000 75 N HN 0.075 nan 8.380 nan 0.000 0.431 76 N N 0.616 119.215 118.700 -0.168 0.000 2.705 76 N HA -0.162 4.577 4.740 -0.001 0.000 0.255 76 N C -0.999 174.457 175.510 -0.091 0.000 1.008 76 N CA 0.249 53.170 53.050 -0.215 0.000 0.742 76 N CB -1.346 37.007 38.487 -0.224 0.000 0.906 76 N HN 0.257 nan 8.380 nan 0.000 0.541 77 L N -0.546 120.657 121.223 -0.032 0.000 2.448 77 L HA 0.477 4.817 4.340 -0.001 0.000 0.258 77 L C 0.863 177.776 176.870 0.073 0.000 1.104 77 L CA -0.754 54.092 54.840 0.010 0.000 0.800 77 L CB 0.951 43.011 42.059 0.002 0.000 1.241 77 L HN 0.312 nan 8.230 nan 0.000 0.472 78 K N 0.078 120.506 120.400 0.047 0.000 2.469 78 K HA 0.578 4.898 4.320 -0.001 0.000 0.254 78 K C -2.942 173.655 176.600 -0.006 0.000 0.939 78 K CA -1.946 54.372 56.287 0.051 0.000 0.812 78 K CB 2.050 34.586 32.500 0.060 0.000 1.301 78 K HN 0.120 nan 8.250 nan 0.000 0.433 79 P HA -0.027 nan 4.420 nan 0.000 0.276 79 P C 0.408 177.673 177.300 -0.057 0.000 1.235 79 P CA -0.471 62.536 63.100 -0.155 0.000 0.772 79 P CB 1.279 32.676 31.700 -0.506 0.000 0.871 80 V N 1.426 121.342 119.914 0.005 0.000 3.350 80 V HA 0.263 4.383 4.120 -0.001 0.000 0.246 80 V C 0.370 176.541 176.094 0.128 0.000 1.363 80 V CA 0.282 62.620 62.300 0.063 0.000 1.162 80 V CB 0.436 32.303 31.823 0.073 0.000 0.947 80 V HN 0.193 nan 8.190 nan 0.000 0.454 81 V N 1.479 121.502 119.914 0.181 0.000 2.569 81 V HA 0.901 5.020 4.120 -0.001 0.000 0.301 81 V C -0.100 176.203 176.094 0.347 0.000 1.044 81 V CA -0.143 62.340 62.300 0.305 0.000 0.874 81 V CB 1.262 33.294 31.823 0.350 0.000 1.002 81 V HN 0.597 nan 8.190 nan 0.000 0.424 82 A N 3.538 126.609 122.820 0.418 0.000 2.325 82 A HA 0.791 5.110 4.320 -0.001 0.000 0.333 82 A C -0.098 177.779 177.584 0.488 0.000 1.155 82 A CA -0.620 51.684 52.037 0.446 0.000 0.814 82 A CB 0.711 19.988 19.000 0.462 0.000 1.206 82 A HN 0.843 nan 8.150 nan 0.000 0.482 83 E N 0.160 120.591 120.200 0.385 0.000 2.404 83 E HA 0.406 4.756 4.350 -0.001 0.000 0.261 83 E C -0.794 175.658 176.600 -0.247 0.000 1.074 83 E CA 0.330 56.724 56.400 -0.010 0.000 0.917 83 E CB 0.592 30.203 29.700 -0.149 0.000 0.965 83 E HN 0.546 nan 8.360 nan 0.000 0.433 84 F N -0.482 119.114 119.950 -0.589 0.000 2.593 84 F HA 0.620 5.146 4.527 -0.001 0.000 0.320 84 F C -1.179 174.025 175.800 -0.993 0.000 1.060 84 F CA -1.133 56.452 58.000 -0.693 0.000 0.940 84 F CB 0.668 39.497 39.000 -0.286 0.000 1.268 84 F HN 0.260 nan 8.300 nan 0.000 0.475 85 Y N 0.041 120.319 120.300 -0.037 0.000 2.675 85 Y HA 0.768 5.317 4.550 -0.001 0.000 0.328 85 Y C 1.064 176.842 175.900 -0.203 0.000 1.092 85 Y CA -0.575 57.416 58.100 -0.181 0.000 1.190 85 Y CB 1.249 39.560 38.460 -0.247 0.000 1.350 85 Y HN 1.050 nan 8.280 nan 0.000 0.525 86 G N 0.609 109.287 108.800 -0.203 0.000 4.933 86 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.285 86 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.285 86 G C -0.123 174.342 174.900 -0.725 0.000 1.596 86 G CA 0.248 45.151 45.100 -0.328 0.000 1.081 86 G HN 1.529 nan 8.290 nan 0.000 0.710 87 S N -0.627 114.807 115.700 -0.444 0.000 2.615 87 S HA 0.636 5.105 4.470 -0.001 0.000 0.268 87 S C 0.594 175.209 174.600 0.024 0.000 1.146 87 S CA 0.334 58.328 58.200 -0.343 0.000 0.818 87 S CB 1.455 64.535 63.200 -0.200 0.000 1.111 87 S HN 0.893 nan 8.310 nan 0.000 0.465 88 K N 0.795 121.269 120.400 0.125 0.000 2.097 88 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 88 K C 1.276 177.825 176.600 -0.085 0.000 1.049 88 K CA 1.809 58.137 56.287 0.068 0.000 0.933 88 K CB -0.404 32.163 32.500 0.112 0.000 0.717 88 K HN 0.630 nan 8.250 nan 0.000 0.442 89 E N 1.130 121.299 120.200 -0.052 0.000 2.106 89 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 89 E C 0.129 176.682 176.600 -0.079 0.000 0.984 89 E CA 1.181 57.546 56.400 -0.059 0.000 0.806 89 E CB 0.029 29.706 29.700 -0.038 0.000 0.750 89 E HN 0.284 nan 8.360 nan 0.000 0.458 90 D N -0.242 120.103 120.400 -0.091 0.000 2.405 90 D HA 0.123 4.763 4.640 -0.001 0.000 0.264 90 D C -2.736 173.498 176.300 -0.110 0.000 1.240 90 D CA -2.383 51.566 54.000 -0.085 0.000 0.893 90 D CB 0.721 41.499 40.800 -0.036 0.000 1.198 90 D HN -0.205 nan 8.370 nan 0.000 0.514 91 P HA 0.072 nan 4.420 nan 0.000 0.266 91 P C -0.751 176.494 177.300 -0.092 0.000 1.215 91 P CA -0.012 62.921 63.100 -0.278 0.000 0.763 91 P CB 0.688 31.907 31.700 -0.802 0.000 0.806 92 Q N 1.530 121.301 119.800 -0.048 0.000 2.303 92 Q HA 0.297 4.636 4.340 -0.001 0.000 0.257 92 Q C 0.589 176.557 176.000 -0.054 0.000 0.941 92 Q CA -0.357 55.332 55.803 -0.189 0.000 0.931 92 Q CB 0.865 29.199 28.738 -0.673 0.000 1.215 92 Q HN 0.438 nan 8.270 nan 0.000 0.437 93 T N -0.584 114.049 114.554 0.131 0.000 3.264 93 T HA 0.399 4.749 4.350 -0.001 0.000 0.257 93 T C -0.256 174.648 174.700 0.340 0.000 0.976 93 T CA -0.415 61.823 62.100 0.229 0.000 0.908 93 T CB -0.657 68.336 68.868 0.208 0.000 1.082 93 T HN 0.437 nan 8.240 nan 0.000 0.567 94 F N -0.614 119.461 119.950 0.209 0.000 2.664 94 F HA 0.847 5.373 4.527 -0.001 0.000 0.317 94 F C -1.278 174.582 175.800 0.100 0.000 1.108 94 F CA -2.264 55.765 58.000 0.049 0.000 0.957 94 F CB 1.005 39.914 39.000 -0.152 0.000 1.365 94 F HN 0.122 nan 8.300 nan 0.000 0.475 95 Y N -1.563 118.686 120.300 -0.084 0.000 2.728 95 Y HA 0.757 5.306 4.550 -0.001 0.000 0.330 95 Y C -2.259 173.492 175.900 -0.248 0.000 1.234 95 Y CA -2.403 55.538 58.100 -0.264 0.000 1.070 95 Y CB 0.734 38.997 38.460 -0.328 0.000 1.300 95 Y HN 0.590 nan 8.280 nan 0.000 0.467 96 Y N 1.040 121.476 120.300 0.227 0.000 2.360 96 Y HA 0.713 5.262 4.550 -0.001 0.000 0.337 96 Y C 0.249 176.264 175.900 0.191 0.000 1.039 96 Y CA -1.173 56.926 58.100 -0.001 0.000 1.109 96 Y CB 1.800 40.116 38.460 -0.241 0.000 1.201 96 Y HN 0.885 nan 8.280 nan 0.000 0.458 97 A N 3.487 126.488 122.820 0.302 0.000 2.404 97 A HA 0.617 4.936 4.320 -0.001 0.000 0.273 97 A C -0.304 177.485 177.584 0.341 0.000 1.144 97 A CA -0.341 51.884 52.037 0.313 0.000 0.806 97 A CB -0.460 18.678 19.000 0.231 0.000 1.080 97 A HN 0.721 nan 8.150 nan 0.000 0.509 98 V N -0.737 119.371 119.914 0.323 0.000 3.074 98 V HA 0.943 5.063 4.120 -0.001 0.000 0.314 98 V C -0.003 176.244 176.094 0.255 0.000 1.117 98 V CA -0.579 61.891 62.300 0.284 0.000 1.014 98 V CB 1.656 33.631 31.823 0.253 0.000 1.057 98 V HN 1.533 nan 8.190 nan 0.000 0.438 99 A N 2.138 125.072 122.820 0.190 0.000 2.277 99 A HA 0.785 5.105 4.320 -0.001 0.000 0.318 99 A C -0.494 177.086 177.584 -0.007 0.000 1.339 99 A CA -0.557 51.507 52.037 0.045 0.000 0.875 99 A CB 0.701 19.758 19.000 0.095 0.000 1.158 99 A HN 1.150 nan 8.150 nan 0.000 0.514 100 V N 3.504 123.398 119.914 -0.032 0.000 2.509 100 V HA 0.570 4.690 4.120 -0.001 0.000 0.284 100 V C 0.354 176.452 176.094 0.007 0.000 1.047 100 V CA -0.142 62.179 62.300 0.036 0.000 0.952 100 V CB 1.138 33.027 31.823 0.109 0.000 0.988 100 V HN 0.976 nan 8.190 nan 0.000 0.469 101 V N 1.894 121.830 119.914 0.038 0.000 3.130 101 V HA 0.670 4.789 4.120 -0.001 0.000 0.310 101 V C -0.616 175.469 176.094 -0.015 0.000 1.158 101 V CA -1.323 60.959 62.300 -0.030 0.000 1.029 101 V CB 1.990 33.677 31.823 -0.227 0.000 1.057 101 V HN 0.706 nan 8.190 nan 0.000 0.436 102 K N 1.000 121.322 120.400 -0.130 0.000 2.118 102 K HA 0.413 4.733 4.320 -0.001 0.000 0.264 102 K C -0.142 176.308 176.600 -0.249 0.000 1.000 102 K CA -0.595 55.500 56.287 -0.319 0.000 0.929 102 K CB 1.152 33.445 32.500 -0.346 0.000 1.021 102 K HN 0.778 nan 8.250 nan 0.000 0.463 103 K N 1.592 121.835 120.400 -0.262 0.000 2.355 103 K HA -0.098 4.222 4.320 -0.001 0.000 0.270 103 K C -0.580 175.932 176.600 -0.146 0.000 1.003 103 K CA 0.509 56.695 56.287 -0.168 0.000 0.957 103 K CB 0.365 32.786 32.500 -0.132 0.000 0.939 103 K HN 0.612 nan 8.250 nan 0.000 0.482 104 D N 0.935 121.263 120.400 -0.118 0.000 3.077 104 D HA -0.162 4.477 4.640 -0.001 0.000 0.212 104 D C 0.501 176.757 176.300 -0.073 0.000 1.125 104 D CA 1.518 55.466 54.000 -0.086 0.000 0.970 104 D CB -1.480 39.278 40.800 -0.071 0.000 1.110 104 D HN 0.613 nan 8.370 nan 0.000 0.419 105 S N -1.218 114.422 115.700 -0.100 0.000 2.603 105 S HA 0.327 4.796 4.470 -0.001 0.000 0.220 105 S C 1.960 176.567 174.600 0.013 0.000 0.967 105 S CA 1.300 59.488 58.200 -0.020 0.000 0.920 105 S CB 0.782 63.996 63.200 0.022 0.000 0.773 105 S HN 0.843 nan 8.310 nan 0.000 0.529 106 G N 1.792 110.538 108.800 -0.090 0.000 2.609 106 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.235 106 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.235 106 G C 0.097 174.979 174.900 -0.030 0.000 1.177 106 G CA 0.452 45.529 45.100 -0.038 0.000 0.707 106 G HN 0.978 nan 8.290 nan 0.000 0.513 107 F N 1.920 121.868 119.950 -0.003 0.000 2.450 107 F HA 0.774 5.300 4.527 -0.001 0.000 0.339 107 F C 0.500 176.312 175.800 0.020 0.000 1.146 107 F CA -0.942 57.064 58.000 0.010 0.000 1.267 107 F CB 0.508 39.518 39.000 0.017 0.000 1.178 107 F HN 0.249 nan 8.300 nan 0.000 0.585 108 Q N 2.238 122.158 119.800 0.200 0.000 2.286 108 Q HA 0.273 4.612 4.340 -0.001 0.000 0.250 108 Q C 0.976 177.134 176.000 0.264 0.000 1.021 108 Q CA -0.932 54.945 55.803 0.124 0.000 0.930 108 Q CB 1.370 30.154 28.738 0.078 0.000 1.266 108 Q HN 0.984 nan 8.270 nan 0.000 0.491 109 M N 1.962 121.675 119.600 0.190 0.000 2.202 109 M HA -0.206 4.274 4.480 -0.001 0.000 0.262 109 M C 1.031 177.465 176.300 0.224 0.000 1.063 109 M CA 1.795 57.233 55.300 0.231 0.000 1.097 109 M CB -0.212 32.487 32.600 0.166 0.000 1.382 109 M HN 0.608 nan 8.290 nan 0.000 0.413 110 N N -0.576 118.224 118.700 0.167 0.000 2.449 110 N HA -0.075 4.665 4.740 -0.001 0.000 0.191 110 N C 0.057 175.652 175.510 0.141 0.000 1.161 110 N CA 0.444 53.579 53.050 0.142 0.000 0.863 110 N CB -0.415 38.128 38.487 0.092 0.000 0.980 110 N HN 0.564 nan 8.380 nan 0.000 0.458 111 Q N 0.047 119.953 119.800 0.177 0.000 2.182 111 Q HA 0.360 4.700 4.340 -0.001 0.000 0.305 111 Q C 0.700 176.720 176.000 0.033 0.000 0.880 111 Q CA -0.142 55.727 55.803 0.110 0.000 1.131 111 Q CB 0.574 29.406 28.738 0.158 0.000 1.237 111 Q HN 0.251 nan 8.270 nan 0.000 0.447 112 L N -0.209 121.082 121.223 0.113 0.000 2.446 112 L HA 0.124 4.464 4.340 -0.001 0.000 0.219 112 L C 1.189 177.904 176.870 -0.259 0.000 1.116 112 L CA 0.237 55.142 54.840 0.109 0.000 0.844 112 L CB 0.073 42.447 42.059 0.524 0.000 0.970 112 L HN 0.234 nan 8.230 nan 0.000 0.457 113 R N 0.622 120.759 120.500 -0.605 0.000 2.522 113 R HA 0.151 4.490 4.340 -0.001 0.000 0.284 113 R C 1.019 176.959 176.300 -0.600 0.000 1.032 113 R CA 1.033 56.396 56.100 -1.227 0.000 1.049 113 R CB 0.277 30.042 30.300 -0.892 0.000 0.956 113 R HN 0.280 nan 8.270 nan 0.000 0.422 114 G N 2.794 111.289 108.800 -0.507 0.000 2.176 114 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.253 114 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.253 114 G C -0.110 174.725 174.900 -0.109 0.000 0.979 114 G CA 0.133 45.100 45.100 -0.221 0.000 0.641 114 G HN 0.509 nan 8.290 nan 0.000 0.530 115 K N 0.317 120.690 120.400 -0.045 0.000 2.127 115 K HA 0.551 4.870 4.320 -0.001 0.000 0.240 115 K C 0.511 177.186 176.600 0.125 0.000 1.024 115 K CA -0.347 55.922 56.287 -0.030 0.000 0.918 115 K CB 0.600 33.003 32.500 -0.162 0.000 1.108 115 K HN 0.267 nan 8.250 nan 0.000 0.485 116 K N 0.832 121.231 120.400 -0.001 0.000 2.185 116 K HA 0.239 4.559 4.320 -0.001 0.000 0.269 116 K C -0.394 176.109 176.600 -0.163 0.000 0.987 116 K CA -0.372 55.904 56.287 -0.018 0.000 0.865 116 K CB 1.320 33.813 32.500 -0.012 0.000 1.090 116 K HN 0.652 nan 8.250 nan 0.000 0.450 117 S N 0.722 116.256 115.700 -0.276 0.000 2.503 117 S HA 0.490 4.960 4.470 -0.001 0.000 0.301 117 S C -0.507 173.927 174.600 -0.277 0.000 1.087 117 S CA -0.918 57.002 58.200 -0.466 0.000 1.042 117 S CB 0.961 63.539 63.200 -1.036 0.000 1.043 117 S HN 0.567 nan 8.310 nan 0.000 0.489 118 c N 4.258 122.647 118.600 -0.351 0.000 2.271 118 c HA 0.597 5.167 4.570 -0.001 0.000 0.323 118 c C -0.018 173.949 174.090 -0.205 0.000 1.245 118 c CA -0.646 55.560 56.329 -0.205 0.000 1.548 118 c CB -0.998 41.368 42.510 -0.240 0.000 2.214 118 c HN 0.865 nan 8.230 nan 0.000 0.477 119 H N 1.347 120.515 119.070 0.163 0.000 2.499 119 H HA 0.256 4.812 4.556 -0.001 0.000 0.340 119 H C 1.137 176.528 175.328 0.104 0.000 1.148 119 H CA 0.011 56.198 56.048 0.231 0.000 1.215 119 H CB 1.876 31.831 29.762 0.320 0.000 1.529 119 H HN 0.704 nan 8.280 nan 0.000 0.510 120 T N 0.063 114.708 114.554 0.152 0.000 2.821 120 T HA 0.103 4.453 4.350 -0.001 0.000 0.267 120 T C 1.001 175.561 174.700 -0.233 0.000 1.046 120 T CA 0.691 62.720 62.100 -0.119 0.000 1.139 120 T CB 0.133 68.834 68.868 -0.280 0.000 0.871 120 T HN 0.787 nan 8.240 nan 0.000 0.454 121 G N 0.040 108.801 108.800 -0.064 0.000 2.402 121 G HA2 0.413 4.372 3.960 -0.001 0.000 0.301 121 G HA3 0.413 4.372 3.960 -0.001 0.000 0.301 121 G C -1.257 173.554 174.900 -0.148 0.000 1.615 121 G CA -1.101 43.938 45.100 -0.101 0.000 0.889 121 G HN 0.377 nan 8.290 nan 0.000 0.647 122 L N 1.211 122.235 121.223 -0.332 0.000 2.615 122 L HA 0.248 4.588 4.340 -0.001 0.000 0.284 122 L C 1.779 178.363 176.870 -0.475 0.000 1.237 122 L CA 2.239 56.618 54.840 -0.768 0.000 0.905 122 L CB 0.652 42.328 42.059 -0.639 0.000 1.149 122 L HN 1.925 nan 8.230 nan 0.000 0.499 123 G N 3.259 111.754 108.800 -0.509 0.000 2.199 123 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.254 123 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.254 123 G C 0.429 175.320 174.900 -0.016 0.000 0.982 123 G CA 0.024 45.038 45.100 -0.144 0.000 0.632 123 G HN 0.606 nan 8.290 nan 0.000 0.529 124 R N 0.727 121.239 120.500 0.020 0.000 2.531 124 R HA 0.614 4.954 4.340 -0.001 0.000 0.273 124 R C 1.531 177.955 176.300 0.206 0.000 1.070 124 R CA 0.052 56.184 56.100 0.052 0.000 1.112 124 R CB 0.836 31.112 30.300 -0.041 0.000 1.049 124 R HN 0.144 nan 8.270 nan 0.000 0.508 125 S N 1.518 117.372 115.700 0.256 0.000 2.354 125 S HA -0.242 4.228 4.470 -0.001 0.000 0.219 125 S C 1.930 176.684 174.600 0.258 0.000 1.035 125 S CA 1.748 60.127 58.200 0.298 0.000 1.037 125 S CB -0.274 63.084 63.200 0.263 0.000 0.956 125 S HN 0.784 nan 8.310 nan 0.000 0.428 126 A N 1.074 124.100 122.820 0.343 0.000 1.930 126 A HA 0.224 4.544 4.320 -0.001 0.000 0.215 126 A C 2.262 180.044 177.584 0.331 0.000 1.176 126 A CA 1.449 53.701 52.037 0.358 0.000 0.632 126 A CB -1.145 18.182 19.000 0.545 0.000 0.819 126 A HN 0.531 nan 8.150 nan 0.000 0.445 127 G N -2.829 106.159 108.800 0.314 0.000 2.511 127 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.217 127 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.217 127 G C 1.161 176.327 174.900 0.443 0.000 1.133 127 G CA 0.968 46.281 45.100 0.355 0.000 0.792 127 G HN 0.633 nan 8.290 nan 0.000 0.539 128 W N -0.606 120.741 121.300 0.078 0.000 5.240 128 W HA 0.047 4.707 4.660 -0.001 0.000 0.175 128 W C 1.341 177.826 176.519 -0.056 0.000 1.922 128 W CA 0.183 57.516 57.345 -0.020 0.000 2.107 128 W CB -0.388 29.031 29.460 -0.068 0.000 0.882 128 W HN 0.042 nan 8.180 nan 0.000 1.029 129 N N 1.774 120.578 118.700 0.173 0.000 2.061 129 N HA -0.186 4.554 4.740 -0.001 0.000 0.193 129 N C 1.529 177.021 175.510 -0.029 0.000 1.030 129 N CA 2.317 55.404 53.050 0.062 0.000 0.856 129 N CB -0.679 37.940 38.487 0.220 0.000 1.023 129 N HN 0.110 nan 8.380 nan 0.000 0.424 130 I N 1.463 122.046 120.570 0.021 0.000 2.133 130 I HA -0.124 4.045 4.170 -0.001 0.000 0.238 130 I C -0.646 175.410 176.117 -0.102 0.000 1.074 130 I CA 1.254 62.549 61.300 -0.007 0.000 1.342 130 I CB -2.438 35.588 38.000 0.044 0.000 1.053 130 I HN 0.081 nan 8.210 nan 0.000 0.404 131 P HA -0.094 nan 4.420 nan 0.000 0.217 131 P C 1.921 178.977 177.300 -0.406 0.000 1.151 131 P CA 1.432 64.315 63.100 -0.363 0.000 0.828 131 P CB 0.006 31.143 31.700 -0.937 0.000 0.788 132 I N -0.135 120.098 120.570 -0.561 0.000 2.500 132 I HA -0.011 4.158 4.170 -0.001 0.000 0.252 132 I C 2.633 178.554 176.117 -0.328 0.000 1.142 132 I CA 1.357 62.293 61.300 -0.606 0.000 1.451 132 I CB -2.272 35.035 38.000 -1.155 0.000 1.093 132 I HN -0.009 nan 8.210 nan 0.000 0.430 133 G N 1.198 109.841 108.800 -0.262 0.000 2.450 133 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.220 133 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.220 133 G C 1.792 176.774 174.900 0.137 0.000 1.130 133 G CA 0.354 45.436 45.100 -0.031 0.000 0.760 133 G HN 0.335 nan 8.290 nan 0.000 0.557 134 L N -0.502 120.718 121.223 -0.006 0.000 2.395 134 L HA 0.178 4.518 4.340 -0.001 0.000 0.218 134 L C 2.390 179.224 176.870 -0.059 0.000 1.130 134 L CA 0.131 54.961 54.840 -0.017 0.000 0.826 134 L CB 0.053 42.098 42.059 -0.024 0.000 0.941 134 L HN 0.282 nan 8.230 nan 0.000 0.451 135 L N -1.603 119.563 121.223 -0.095 0.000 2.388 135 L HA -0.018 4.321 4.340 -0.001 0.000 0.209 135 L C 2.391 179.149 176.870 -0.187 0.000 1.061 135 L CA 0.821 55.536 54.840 -0.208 0.000 0.834 135 L CB -0.532 41.294 42.059 -0.388 0.000 1.029 135 L HN 0.234 nan 8.230 nan 0.000 0.473 136 Y N -0.477 119.656 120.300 -0.278 0.000 2.053 136 Y HA -0.248 4.301 4.550 -0.001 0.000 0.277 136 Y C 2.406 178.208 175.900 -0.164 0.000 1.159 136 Y CA 1.524 59.484 58.100 -0.234 0.000 1.125 136 Y CB -2.046 36.295 38.460 -0.198 0.000 0.969 136 Y HN 0.130 nan 8.280 nan 0.000 0.492 137 c N 1.046 119.205 118.600 -0.735 0.000 2.419 137 c HA -0.124 4.446 4.570 -0.001 0.000 0.281 137 c C 1.757 175.680 174.090 -0.279 0.000 1.336 137 c CA 1.179 57.171 56.329 -0.561 0.000 1.770 137 c CB -1.183 40.937 42.510 -0.651 0.000 1.929 137 c HN 0.597 nan 8.230 nan 0.000 0.509 138 D N 0.543 120.804 120.400 -0.231 0.000 2.349 138 D HA 0.142 4.781 4.640 -0.001 0.000 0.224 138 D C 0.444 176.680 176.300 -0.107 0.000 1.029 138 D CA 0.275 54.189 54.000 -0.144 0.000 0.879 138 D CB -0.163 40.566 40.800 -0.118 0.000 0.906 138 D HN 0.450 nan 8.370 nan 0.000 0.528 139 L N 1.912 123.060 121.223 -0.124 0.000 2.380 139 L HA 0.162 4.501 4.340 -0.001 0.000 0.273 139 L C -1.024 175.816 176.870 -0.050 0.000 1.138 139 L CA -1.269 53.528 54.840 -0.073 0.000 0.832 139 L CB 0.882 42.892 42.059 -0.081 0.000 1.124 139 L HN -0.146 nan 8.230 nan 0.000 0.454 140 P HA -0.060 nan 4.420 nan 0.000 0.237 140 P C -0.410 176.883 177.300 -0.012 0.000 1.178 140 P CA 0.611 63.701 63.100 -0.017 0.000 0.766 140 P CB 0.167 31.865 31.700 -0.004 0.000 0.876 141 E N 1.140 121.336 120.200 -0.006 0.000 2.133 141 E HA 0.349 4.698 4.350 -0.001 0.000 0.274 141 E C -2.636 173.966 176.600 0.003 0.000 0.930 141 E CA -2.997 53.405 56.400 0.005 0.000 0.770 141 E CB 0.889 30.601 29.700 0.020 0.000 1.104 141 E HN 0.023 nan 8.360 nan 0.000 0.403 142 P HA 0.141 nan 4.420 nan 0.000 0.231 142 P C 0.208 177.524 177.300 0.028 0.000 1.756 142 P CA -0.219 62.890 63.100 0.015 0.000 0.990 142 P CB -0.061 31.647 31.700 0.013 0.000 1.973 143 R N 0.793 121.312 120.500 0.031 0.000 2.276 143 R HA 0.111 4.451 4.340 -0.001 0.000 0.196 143 R C 1.602 177.928 176.300 0.044 0.000 0.961 143 R CA 0.366 56.491 56.100 0.042 0.000 1.024 143 R CB -0.459 29.868 30.300 0.045 0.000 0.940 143 R HN 0.138 nan 8.270 nan 0.000 0.480 144 K N 0.689 121.117 120.400 0.047 0.000 2.277 144 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 144 K C -1.202 175.439 176.600 0.068 0.000 1.044 144 K CA 1.374 57.704 56.287 0.071 0.000 0.932 144 K CB -0.745 31.810 32.500 0.091 0.000 0.726 144 K HN 0.254 nan 8.250 nan 0.000 0.473 145 P HA -0.080 nan 4.420 nan 0.000 0.235 145 P C 0.330 177.623 177.300 -0.012 0.000 1.670 145 P CA 0.271 63.386 63.100 0.025 0.000 1.017 145 P CB 0.203 31.930 31.700 0.043 0.000 1.945 146 L N 1.136 122.341 121.223 -0.030 0.000 3.470 146 L HA -0.370 3.969 4.340 -0.001 0.000 0.053 146 L C 2.257 179.084 176.870 -0.072 0.000 4.368 146 L CA 2.746 57.560 54.840 -0.043 0.000 0.630 146 L CB -1.937 40.128 42.059 0.010 0.000 3.505 146 L HN 0.168 nan 8.230 nan 0.000 0.689 147 E N -1.312 118.766 120.200 -0.204 0.000 2.048 147 E HA -0.261 4.088 4.350 -0.001 0.000 0.202 147 E C 2.103 178.451 176.600 -0.421 0.000 1.021 147 E CA 1.983 58.071 56.400 -0.521 0.000 0.825 147 E CB -0.181 28.651 29.700 -1.446 0.000 0.756 147 E HN 0.311 nan 8.360 nan 0.000 0.454 148 K N 0.033 120.266 120.400 -0.278 0.000 2.097 148 K HA -0.070 4.250 4.320 -0.001 0.000 0.206 148 K C 1.971 178.601 176.600 0.049 0.000 1.049 148 K CA 1.206 57.513 56.287 0.033 0.000 0.933 148 K CB -0.280 32.319 32.500 0.166 0.000 0.717 148 K HN 0.161 nan 8.250 nan 0.000 0.442 149 A N 0.435 123.263 122.820 0.015 0.000 1.898 149 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 149 A C 2.376 179.979 177.584 0.032 0.000 1.181 149 A CA 1.563 53.614 52.037 0.024 0.000 0.620 149 A CB -0.506 18.493 19.000 -0.002 0.000 0.819 149 A HN 0.097 nan 8.150 nan 0.000 0.442 150 V N -0.102 119.823 119.914 0.018 0.000 2.427 150 V HA -0.193 3.927 4.120 -0.001 0.000 0.248 150 V C 3.005 179.242 176.094 0.237 0.000 1.051 150 V CA 1.675 64.028 62.300 0.089 0.000 1.048 150 V CB -1.250 30.641 31.823 0.113 0.000 0.666 150 V HN 0.590 nan 8.190 nan 0.000 0.456 151 A N 0.472 123.406 122.820 0.190 0.000 1.978 151 A HA -0.241 4.079 4.320 -0.001 0.000 0.220 151 A C 2.014 179.719 177.584 0.203 0.000 1.170 151 A CA 2.324 54.494 52.037 0.222 0.000 0.636 151 A CB -0.617 18.507 19.000 0.207 0.000 0.810 151 A HN 0.587 nan 8.150 nan 0.000 0.448 152 N N -1.887 116.910 118.700 0.161 0.000 2.376 152 N HA 0.056 4.795 4.740 -0.001 0.000 0.177 152 N C 1.208 176.782 175.510 0.107 0.000 1.024 152 N CA 0.820 53.944 53.050 0.123 0.000 0.893 152 N CB -0.332 38.215 38.487 0.101 0.000 0.980 152 N HN 0.544 nan 8.380 nan 0.000 0.439 153 F N 0.227 120.134 119.950 -0.071 0.000 2.118 153 F HA 0.187 4.714 4.527 -0.001 0.000 0.293 153 F C 0.231 175.879 175.800 -0.252 0.000 1.102 153 F CA 0.560 58.424 58.000 -0.227 0.000 1.247 153 F CB -0.080 38.678 39.000 -0.403 0.000 1.017 153 F HN -0.241 nan 8.300 nan 0.000 0.475 154 F N 0.586 120.672 119.950 0.228 0.000 2.380 154 F HA 0.196 4.723 4.527 -0.001 0.000 0.325 154 F C 1.476 177.303 175.800 0.046 0.000 1.136 154 F CA -0.469 57.593 58.000 0.105 0.000 1.171 154 F CB 0.612 39.759 39.000 0.244 0.000 1.230 154 F HN -0.078 nan 8.300 nan 0.000 0.554 155 S N 0.131 115.965 115.700 0.224 0.000 2.582 155 S HA 0.585 5.054 4.470 -0.001 0.000 0.249 155 S C 0.121 174.801 174.600 0.134 0.000 1.072 155 S CA 0.038 58.311 58.200 0.121 0.000 1.115 155 S CB -0.830 62.400 63.200 0.049 0.000 0.790 155 S HN 1.303 nan 8.310 nan 0.000 0.459 156 G N 0.037 108.952 108.800 0.191 0.000 2.653 156 G HA2 0.310 4.270 3.960 -0.001 0.000 0.656 156 G HA3 0.310 4.270 3.960 -0.001 0.000 0.656 156 G C -0.842 174.159 174.900 0.168 0.000 1.419 156 G CA -0.627 44.569 45.100 0.161 0.000 0.862 156 G HN 0.514 nan 8.290 nan 0.000 0.639 157 S N -1.056 114.753 115.700 0.183 0.000 2.685 157 S HA 0.786 5.255 4.470 -0.001 0.000 0.282 157 S C -0.824 173.895 174.600 0.198 0.000 1.159 157 S CA -0.259 58.055 58.200 0.189 0.000 0.833 157 S CB 2.052 65.430 63.200 0.296 0.000 1.151 157 S HN 1.805 nan 8.310 nan 0.000 0.485 158 c N 2.283 121.017 118.600 0.224 0.000 2.316 158 c HA 0.832 5.402 4.570 -0.001 0.000 0.324 158 c C -0.114 174.156 174.090 0.300 0.000 1.226 158 c CA -0.290 56.184 56.329 0.243 0.000 1.450 158 c CB -1.116 41.547 42.510 0.255 0.000 2.123 158 c HN 0.862 nan 8.230 nan 0.000 0.454 159 A N 8.083 131.037 122.820 0.223 0.000 2.802 159 A HA 0.646 4.966 4.320 -0.001 0.000 0.344 159 A C -2.715 174.911 177.584 0.071 0.000 1.215 159 A CA -1.170 50.946 52.037 0.133 0.000 0.821 159 A CB 0.143 19.133 19.000 -0.016 0.000 1.099 159 A HN 0.715 nan 8.150 nan 0.000 0.479 160 P HA 0.153 nan 4.420 nan 0.000 0.264 160 P C 0.507 177.882 177.300 0.124 0.000 1.179 160 P CA 0.553 63.773 63.100 0.201 0.000 0.763 160 P CB 0.200 32.119 31.700 0.366 0.000 0.806 161 c N 0.465 119.145 118.600 0.133 0.000 4.933 161 c HA -0.122 4.447 4.570 -0.001 0.000 0.249 161 c C 1.216 175.318 174.090 0.020 0.000 1.406 161 c CA 0.254 56.643 56.329 0.099 0.000 1.505 161 c CB -2.663 39.954 42.510 0.179 0.000 1.870 161 c HN 0.802 nan 8.230 nan 0.000 0.651 162 A N 0.534 123.348 122.820 -0.011 0.000 2.313 162 A HA 0.500 4.820 4.320 -0.001 0.000 0.261 162 A C 0.205 177.838 177.584 0.083 0.000 1.090 162 A CA 0.564 52.598 52.037 -0.005 0.000 0.807 162 A CB 0.198 19.179 19.000 -0.031 0.000 1.055 162 A HN 0.475 nan 8.150 nan 0.000 0.492 163 D N 0.786 121.284 120.400 0.163 0.000 2.380 163 D HA 0.322 4.962 4.640 -0.001 0.000 0.230 163 D C 1.229 177.599 176.300 0.117 0.000 1.154 163 D CA 0.522 54.593 54.000 0.118 0.000 0.859 163 D CB 1.050 41.907 40.800 0.094 0.000 1.045 163 D HN 0.494 nan 8.370 nan 0.000 0.495 164 G N 2.772 111.616 108.800 0.073 0.000 2.598 164 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.215 164 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.215 164 G C 1.349 176.257 174.900 0.014 0.000 1.131 164 G CA 0.550 45.691 45.100 0.067 0.000 0.785 164 G HN 0.489 nan 8.290 nan 0.000 0.539 165 T N 0.954 115.489 114.554 -0.032 0.000 2.732 165 T HA -0.049 4.301 4.350 -0.001 0.000 0.261 165 T C 1.961 176.565 174.700 -0.159 0.000 1.040 165 T CA 1.314 63.371 62.100 -0.072 0.000 1.145 165 T CB -0.155 68.670 68.868 -0.072 0.000 0.866 165 T HN 0.162 nan 8.240 nan 0.000 0.427 166 D N 0.611 120.828 120.400 -0.306 0.000 2.123 166 D HA 0.007 4.646 4.640 -0.001 0.000 0.200 166 D C 0.068 175.860 176.300 -0.846 0.000 0.976 166 D CA 0.944 54.521 54.000 -0.705 0.000 0.831 166 D CB -0.086 40.013 40.800 -1.168 0.000 0.974 166 D HN 0.396 nan 8.370 nan 0.000 0.469 167 F N 0.325 120.297 119.950 0.037 0.000 2.523 167 F HA 0.284 4.811 4.527 -0.001 0.000 0.322 167 F C -1.703 174.134 175.800 0.061 0.000 1.361 167 F CA -2.151 55.882 58.000 0.054 0.000 1.151 167 F CB 1.422 40.459 39.000 0.062 0.000 1.391 167 F HN -0.189 nan 8.300 nan 0.000 0.566 168 P HA -0.225 nan 4.420 nan 0.000 0.217 168 P C 1.049 178.435 177.300 0.143 0.000 1.148 168 P CA 1.515 64.684 63.100 0.115 0.000 0.828 168 P CB 0.374 32.118 31.700 0.073 0.000 0.783 169 Q N -0.129 119.774 119.800 0.172 0.000 2.181 169 Q HA -0.079 4.260 4.340 -0.001 0.000 0.205 169 Q C 2.221 178.338 176.000 0.195 0.000 0.980 169 Q CA 1.114 57.023 55.803 0.175 0.000 0.862 169 Q CB -1.066 27.787 28.738 0.193 0.000 0.905 169 Q HN 0.302 nan 8.270 nan 0.000 0.429 170 L N -0.847 120.507 121.223 0.217 0.000 2.610 170 L HA -0.018 4.321 4.340 -0.001 0.000 0.232 170 L C 0.634 177.613 176.870 0.181 0.000 1.149 170 L CA 0.073 55.039 54.840 0.209 0.000 0.872 170 L CB 0.092 42.264 42.059 0.188 0.000 0.992 170 L HN 0.349 nan 8.230 nan 0.000 0.447 171 c N -1.993 116.704 118.600 0.162 0.000 3.385 171 c HA 0.074 4.643 4.570 -0.001 0.000 0.288 171 c C 2.234 176.404 174.090 0.133 0.000 1.429 171 c CA -0.643 55.772 56.329 0.143 0.000 1.778 171 c CB -0.206 42.374 42.510 0.117 0.000 2.503 171 c HN 0.499 nan 8.230 nan 0.000 0.646 172 Q N 1.011 120.893 119.800 0.135 0.000 2.152 172 Q HA -0.177 4.162 4.340 -0.001 0.000 0.206 172 Q C 1.529 177.604 176.000 0.126 0.000 0.985 172 Q CA 1.659 57.532 55.803 0.117 0.000 0.863 172 Q CB 0.038 28.845 28.738 0.114 0.000 0.904 172 Q HN 0.529 nan 8.270 nan 0.000 0.422 173 L N -0.564 120.753 121.223 0.156 0.000 2.509 173 L HA 0.068 4.408 4.340 -0.001 0.000 0.222 173 L C 0.676 177.709 176.870 0.271 0.000 1.123 173 L CA 0.387 55.348 54.840 0.202 0.000 0.856 173 L CB 0.630 42.796 42.059 0.178 0.000 0.985 173 L HN 0.488 nan 8.230 nan 0.000 0.456 174 c N -3.372 115.351 118.600 0.206 0.000 3.493 174 c HA 0.504 5.074 4.570 -0.001 0.000 0.228 174 c C -2.698 171.453 174.090 0.101 0.000 1.227 174 c CA -2.316 54.106 56.329 0.155 0.000 1.291 174 c CB -0.385 42.264 42.510 0.232 0.000 1.820 174 c HN -0.009 nan 8.230 nan 0.000 0.547 175 P HA 0.302 nan 4.420 nan 0.000 0.262 175 P C 1.302 178.629 177.300 0.045 0.000 1.182 175 P CA 2.694 65.828 63.100 0.057 0.000 0.761 175 P CB 0.313 32.036 31.700 0.039 0.000 0.795 176 G N 2.593 111.423 108.800 0.050 0.000 2.241 176 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.244 176 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.244 176 G C 0.473 175.406 174.900 0.055 0.000 0.998 176 G CA -0.204 44.919 45.100 0.039 0.000 0.621 176 G HN 0.673 nan 8.290 nan 0.000 0.519 177 c N 0.943 119.592 118.600 0.081 0.000 3.899 177 c HA 0.024 4.594 4.570 -0.001 0.000 0.297 177 c C 1.815 175.964 174.090 0.099 0.000 1.371 177 c CA 0.506 56.899 56.329 0.107 0.000 2.088 177 c CB -2.061 40.509 42.510 0.099 0.000 1.346 177 c HN 1.978 nan 8.230 nan 0.000 0.658 178 G N -0.186 108.661 108.800 0.078 0.000 2.353 178 G HA2 0.257 4.216 3.960 -0.001 0.000 0.239 178 G HA3 0.257 4.216 3.960 -0.001 0.000 0.239 178 G C 0.547 175.478 174.900 0.052 0.000 1.295 178 G CA 0.417 45.536 45.100 0.032 0.000 0.884 178 G HN 1.015 nan 8.290 nan 0.000 0.537 179 c N 3.316 121.911 118.600 -0.008 0.000 2.365 179 c HA 0.668 5.238 4.570 -0.001 0.000 0.386 179 c C 1.002 174.841 174.090 -0.418 0.000 1.357 179 c CA -0.036 56.300 56.329 0.013 0.000 1.747 179 c CB -2.803 39.769 42.510 0.104 0.000 2.487 179 c HN 0.933 nan 8.230 nan 0.000 0.585 180 S N -1.289 113.928 115.700 -0.805 0.000 2.643 180 S HA 0.335 4.805 4.470 -0.001 0.000 0.270 180 S C 0.582 174.656 174.600 -0.876 0.000 1.166 180 S CA 0.389 57.994 58.200 -0.992 0.000 0.815 180 S CB 0.808 63.751 63.200 -0.428 0.000 1.139 180 S HN 0.469 nan 8.310 nan 0.000 0.472 181 T N -0.366 113.905 114.554 -0.471 0.000 3.163 181 T HA 0.073 4.423 4.350 -0.001 0.000 0.260 181 T C 1.395 176.140 174.700 0.074 0.000 1.156 181 T CA 0.630 62.731 62.100 0.002 0.000 1.072 181 T CB -0.637 68.394 68.868 0.271 0.000 0.937 181 T HN 0.392 nan 8.240 nan 0.000 0.528 182 L N 1.450 122.591 121.223 -0.138 0.000 2.275 182 L HA 0.246 4.586 4.340 -0.001 0.000 0.215 182 L C 1.121 177.991 176.870 0.001 0.000 1.119 182 L CA 0.600 55.393 54.840 -0.078 0.000 0.790 182 L CB -1.019 40.934 42.059 -0.178 0.000 0.919 182 L HN 0.364 nan 8.230 nan 0.000 0.443 183 N N 0.467 119.164 118.700 -0.005 0.000 2.411 183 N HA -0.021 4.718 4.740 -0.001 0.000 0.259 183 N C 1.040 176.623 175.510 0.122 0.000 1.103 183 N CA 0.040 53.124 53.050 0.056 0.000 0.954 183 N CB 0.920 39.472 38.487 0.108 0.000 1.085 183 N HN 0.376 nan 8.380 nan 0.000 0.485 184 Q N 2.913 122.727 119.800 0.022 0.000 2.436 184 Q HA -0.095 4.245 4.340 -0.001 0.000 0.209 184 Q C -0.169 175.963 176.000 0.219 0.000 0.965 184 Q CA 1.242 57.076 55.803 0.051 0.000 0.910 184 Q CB -0.107 28.564 28.738 -0.111 0.000 0.980 184 Q HN 0.564 nan 8.270 nan 0.000 0.491 185 Y N -0.303 120.091 120.300 0.158 0.000 2.607 185 Y HA 0.299 4.849 4.550 -0.001 0.000 0.266 185 Y C -0.210 175.804 175.900 0.189 0.000 1.178 185 Y CA -2.218 55.968 58.100 0.144 0.000 1.226 185 Y CB -0.219 38.304 38.460 0.106 0.000 1.144 185 Y HN 0.129 nan 8.280 nan 0.000 0.528 186 F N 0.945 121.024 119.950 0.215 0.000 2.418 186 F HA 0.515 5.042 4.527 -0.001 0.000 0.341 186 F C 1.054 176.930 175.800 0.127 0.000 1.120 186 F CA 0.879 58.968 58.000 0.148 0.000 1.232 186 F CB 0.437 39.507 39.000 0.116 0.000 1.175 186 F HN 0.300 nan 8.300 nan 0.000 0.569 187 G N 4.268 112.656 108.800 -0.686 0.000 2.782 187 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.228 187 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.228 187 G C -0.157 174.631 174.900 -0.187 0.000 1.372 187 G CA 0.037 44.804 45.100 -0.555 0.000 0.862 187 G HN 0.789 nan 8.290 nan 0.000 0.547 188 Y N 0.277 120.549 120.300 -0.047 0.000 2.145 188 Y HA -0.038 4.511 4.550 -0.001 0.000 0.286 188 Y C 3.391 179.317 175.900 0.044 0.000 1.145 188 Y CA 2.355 60.450 58.100 -0.008 0.000 1.148 188 Y CB -0.613 37.809 38.460 -0.063 0.000 0.981 188 Y HN 0.415 nan 8.280 nan 0.000 0.507 189 S N -0.536 115.301 115.700 0.228 0.000 2.461 189 S HA -0.025 4.444 4.470 -0.001 0.000 0.228 189 S C 2.277 177.014 174.600 0.229 0.000 1.005 189 S CA 0.717 59.040 58.200 0.205 0.000 0.942 189 S CB -0.576 62.710 63.200 0.144 0.000 0.776 189 S HN 0.633 nan 8.310 nan 0.000 0.514 190 G N 1.524 110.455 108.800 0.217 0.000 2.394 190 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.215 190 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.215 190 G C 1.537 176.545 174.900 0.179 0.000 1.165 190 G CA 0.728 45.993 45.100 0.275 0.000 0.784 190 G HN 0.537 nan 8.290 nan 0.000 0.535 191 A N 0.334 123.216 122.820 0.104 0.000 1.933 191 A HA 0.076 4.396 4.320 -0.001 0.000 0.218 191 A C 2.135 179.686 177.584 -0.055 0.000 1.175 191 A CA 1.487 53.522 52.037 -0.003 0.000 0.628 191 A CB -0.521 18.507 19.000 0.045 0.000 0.814 191 A HN 0.383 nan 8.150 nan 0.000 0.444 192 F N 0.704 120.620 119.950 -0.056 0.000 2.102 192 F HA -0.137 4.389 4.527 -0.001 0.000 0.298 192 F C 2.167 177.907 175.800 -0.100 0.000 1.105 192 F CA 2.189 60.132 58.000 -0.096 0.000 1.239 192 F CB -0.193 38.744 39.000 -0.105 0.000 0.991 192 F HN 0.193 nan 8.300 nan 0.000 0.474 193 K N -0.299 120.029 120.400 -0.119 0.000 2.103 193 K HA -0.259 4.061 4.320 -0.001 0.000 0.207 193 K C 2.465 178.856 176.600 -0.348 0.000 1.048 193 K CA 1.514 57.721 56.287 -0.133 0.000 0.930 193 K CB -0.810 31.805 32.500 0.192 0.000 0.716 193 K HN 0.513 nan 8.250 nan 0.000 0.444 194 c N 0.872 119.043 118.600 -0.715 0.000 2.413 194 c HA -0.121 4.448 4.570 -0.001 0.000 0.277 194 c C 2.519 176.270 174.090 -0.565 0.000 1.265 194 c CA 0.958 56.563 56.329 -1.207 0.000 1.752 194 c CB -0.915 40.878 42.510 -1.195 0.000 1.998 194 c HN 0.635 nan 8.230 nan 0.000 0.489 195 L N 1.537 122.481 121.223 -0.465 0.000 2.023 195 L HA 0.023 4.362 4.340 -0.001 0.000 0.205 195 L C 2.597 179.287 176.870 -0.300 0.000 1.073 195 L CA 2.461 57.097 54.840 -0.340 0.000 0.745 195 L CB -1.161 40.706 42.059 -0.321 0.000 0.900 195 L HN 0.387 nan 8.230 nan 0.000 0.435 196 K N -0.537 119.576 120.400 -0.478 0.000 2.044 196 K HA -0.246 4.073 4.320 -0.001 0.000 0.210 196 K C 1.608 178.139 176.600 -0.115 0.000 1.049 196 K CA 2.105 58.225 56.287 -0.278 0.000 0.927 196 K CB -0.251 32.005 32.500 -0.407 0.000 0.713 196 K HN 0.387 nan 8.250 nan 0.000 0.443 197 D N -0.998 119.337 120.400 -0.109 0.000 2.310 197 D HA -0.032 4.608 4.640 -0.001 0.000 0.212 197 D C 1.070 177.358 176.300 -0.019 0.000 0.965 197 D CA 1.292 55.285 54.000 -0.012 0.000 0.879 197 D CB 0.130 40.982 40.800 0.088 0.000 0.921 197 D HN 0.597 nan 8.370 nan 0.000 0.510 198 G N -0.166 108.596 108.800 -0.065 0.000 2.157 198 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.248 198 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.248 198 G C 1.247 176.127 174.900 -0.034 0.000 0.979 198 G CA 0.720 45.792 45.100 -0.046 0.000 0.650 198 G HN 0.509 nan 8.290 nan 0.000 0.529 199 A N -0.407 122.385 122.820 -0.048 0.000 1.930 199 A HA 0.538 4.857 4.320 -0.001 0.000 0.217 199 A C 1.730 179.283 177.584 -0.051 0.000 1.175 199 A CA 2.294 54.323 52.037 -0.014 0.000 0.627 199 A CB -0.162 18.849 19.000 0.018 0.000 0.815 199 A HN 1.961 nan 8.150 nan 0.000 0.443 200 G N -2.383 106.346 108.800 -0.118 0.000 2.658 200 G HA2 0.472 4.431 3.960 -0.001 0.000 0.292 200 G HA3 0.472 4.431 3.960 -0.001 0.000 0.292 200 G C -0.615 174.227 174.900 -0.096 0.000 1.320 200 G CA -0.049 44.983 45.100 -0.114 0.000 0.933 200 G HN 0.005 nan 8.290 nan 0.000 0.476 201 D N -1.232 119.125 120.400 -0.071 0.000 2.366 201 D HA 0.121 4.760 4.640 -0.001 0.000 0.205 201 D C 0.212 176.564 176.300 0.087 0.000 1.022 201 D CA 0.657 54.677 54.000 0.033 0.000 0.868 201 D CB 1.732 42.529 40.800 -0.004 0.000 0.953 201 D HN 0.150 nan 8.370 nan 0.000 0.514 202 V N 0.094 119.949 119.914 -0.098 0.000 2.969 202 V HA 0.639 4.759 4.120 -0.001 0.000 0.304 202 V C -1.904 173.925 176.094 -0.441 0.000 1.192 202 V CA -0.754 61.410 62.300 -0.225 0.000 0.962 202 V CB 2.098 33.770 31.823 -0.252 0.000 1.045 202 V HN 0.009 nan 8.190 nan 0.000 0.428 203 A N 5.679 128.243 122.820 -0.426 0.000 2.319 203 A HA 0.849 5.168 4.320 -0.001 0.000 0.310 203 A C -1.226 176.151 177.584 -0.345 0.000 1.152 203 A CA -0.348 51.491 52.037 -0.330 0.000 0.783 203 A CB 0.763 19.686 19.000 -0.128 0.000 1.184 203 A HN 0.766 nan 8.150 nan 0.000 0.474 204 F N 3.245 123.170 119.950 -0.041 0.000 2.377 204 F HA 0.452 4.979 4.527 -0.001 0.000 0.360 204 F C 0.791 176.678 175.800 0.146 0.000 1.147 204 F CA -0.028 58.006 58.000 0.056 0.000 1.170 204 F CB 0.898 39.923 39.000 0.042 0.000 1.339 204 F HN 0.529 nan 8.300 nan 0.000 0.552 205 V N 0.121 120.226 119.914 0.319 0.000 3.149 205 V HA 0.674 4.793 4.120 -0.001 0.000 0.310 205 V C -0.721 175.556 176.094 0.306 0.000 1.353 205 V CA -1.339 61.181 62.300 0.367 0.000 1.040 205 V CB 1.840 33.820 31.823 0.263 0.000 1.136 205 V HN 0.451 nan 8.190 nan 0.000 0.477 206 K N -0.406 120.044 120.400 0.084 0.000 2.211 206 K HA 0.513 4.833 4.320 -0.001 0.000 0.237 206 K C 1.072 177.596 176.600 -0.127 0.000 1.002 206 K CA -0.017 56.239 56.287 -0.052 0.000 0.885 206 K CB 1.105 33.320 32.500 -0.475 0.000 1.136 206 K HN 0.910 nan 8.250 nan 0.000 0.448 207 H N -0.235 118.757 119.070 -0.131 0.000 2.491 207 H HA -0.072 4.484 4.556 -0.001 0.000 0.290 207 H C 1.195 176.388 175.328 -0.224 0.000 1.050 207 H CA 1.662 57.583 56.048 -0.212 0.000 1.309 207 H CB -0.139 29.328 29.762 -0.492 0.000 1.392 207 H HN 0.673 nan 8.280 nan 0.000 0.554 208 S N 0.367 115.605 115.700 -0.769 0.000 2.496 208 S HA -0.053 4.417 4.470 -0.001 0.000 0.224 208 S C 1.788 176.245 174.600 -0.240 0.000 0.996 208 S CA 0.616 58.549 58.200 -0.444 0.000 0.927 208 S CB -0.448 62.378 63.200 -0.624 0.000 0.774 208 S HN 0.376 nan 8.310 nan 0.000 0.524 209 T N 2.955 117.305 114.554 -0.340 0.000 2.684 209 T HA -0.018 4.331 4.350 -0.001 0.000 0.267 209 T C 1.571 175.975 174.700 -0.495 0.000 1.036 209 T CA 1.601 63.493 62.100 -0.347 0.000 1.148 209 T CB -0.492 68.233 68.868 -0.238 0.000 0.863 209 T HN 0.493 nan 8.240 nan 0.000 0.436 210 I N 0.065 120.271 120.570 -0.607 0.000 2.394 210 I HA -0.109 4.060 4.170 -0.001 0.000 0.251 210 I C 1.585 177.230 176.117 -0.787 0.000 1.136 210 I CA 1.277 61.973 61.300 -1.007 0.000 1.425 210 I CB -0.105 37.317 38.000 -0.963 0.000 1.079 210 I HN 0.152 nan 8.210 nan 0.000 0.425 211 F N 1.137 120.881 119.950 -0.344 0.000 2.293 211 F HA -0.144 4.383 4.527 -0.001 0.000 0.300 211 F C 2.355 178.011 175.800 -0.239 0.000 1.086 211 F CA 1.110 58.966 58.000 -0.241 0.000 1.375 211 F CB -0.566 38.329 39.000 -0.175 0.000 1.045 211 F HN 0.085 nan 8.300 nan 0.000 0.516 212 E N -0.261 119.866 120.200 -0.122 0.000 2.347 212 E HA -0.119 4.230 4.350 -0.001 0.000 0.196 212 E C 1.418 177.918 176.600 -0.166 0.000 1.008 212 E CA 0.594 56.909 56.400 -0.142 0.000 0.852 212 E CB -0.108 29.489 29.700 -0.170 0.000 0.783 212 E HN 0.457 nan 8.360 nan 0.000 0.505 213 N N -0.490 118.041 118.700 -0.282 0.000 2.317 213 N HA 0.118 4.858 4.740 -0.001 0.000 0.199 213 N C -0.199 175.203 175.510 -0.181 0.000 1.145 213 N CA 0.192 53.098 53.050 -0.240 0.000 0.882 213 N CB 1.199 39.440 38.487 -0.410 0.000 1.113 213 N HN 0.026 nan 8.380 nan 0.000 0.486 214 L N 1.204 122.281 121.223 -0.243 0.000 2.388 214 L HA 0.435 4.774 4.340 -0.001 0.000 0.267 214 L C 0.886 177.705 176.870 -0.085 0.000 0.995 214 L CA -0.338 54.418 54.840 -0.140 0.000 0.864 214 L CB 1.821 43.763 42.059 -0.194 0.000 1.216 214 L HN -0.077 nan 8.230 nan 0.000 0.430 215 A N 2.683 125.483 122.820 -0.034 0.000 2.066 215 A HA 0.020 4.340 4.320 -0.001 0.000 0.218 215 A C 0.747 178.339 177.584 0.013 0.000 1.157 215 A CA 0.812 52.847 52.037 -0.005 0.000 0.670 215 A CB -0.229 18.769 19.000 -0.003 0.000 0.804 215 A HN 0.677 nan 8.150 nan 0.000 0.453 216 N N -0.238 118.468 118.700 0.009 0.000 2.419 216 N HA 0.197 4.936 4.740 -0.001 0.000 0.277 216 N C 0.467 175.994 175.510 0.028 0.000 1.006 216 N CA -0.172 52.892 53.050 0.023 0.000 0.923 216 N CB 1.668 40.170 38.487 0.024 0.000 1.140 216 N HN 0.309 nan 8.380 nan 0.000 0.488 217 K N 2.491 122.916 120.400 0.042 0.000 2.160 217 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 217 K C 1.580 178.206 176.600 0.042 0.000 1.047 217 K CA 1.656 57.973 56.287 0.050 0.000 0.930 217 K CB 0.016 32.552 32.500 0.060 0.000 0.720 217 K HN 0.625 nan 8.250 nan 0.000 0.450 218 A N 0.807 123.650 122.820 0.038 0.000 1.969 218 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 218 A C 1.562 179.177 177.584 0.053 0.000 1.169 218 A CA 1.848 53.908 52.037 0.038 0.000 0.635 218 A CB -0.422 18.596 19.000 0.030 0.000 0.810 218 A HN 0.386 nan 8.150 nan 0.000 0.445 219 D N -0.274 120.163 120.400 0.062 0.000 2.123 219 D HA -0.085 4.554 4.640 -0.001 0.000 0.200 219 D C 2.155 178.561 176.300 0.177 0.000 0.976 219 D CA 0.966 55.031 54.000 0.109 0.000 0.831 219 D CB -0.365 40.488 40.800 0.089 0.000 0.974 219 D HN 0.427 nan 8.370 nan 0.000 0.469 220 R N 0.695 121.244 120.500 0.081 0.000 2.152 220 R HA -0.079 4.261 4.340 -0.001 0.000 0.232 220 R C 1.202 177.582 176.300 0.133 0.000 1.117 220 R CA 0.833 56.963 56.100 0.050 0.000 0.981 220 R CB -0.100 30.123 30.300 -0.129 0.000 0.870 220 R HN 0.162 nan 8.270 nan 0.000 0.451 221 D N 0.625 121.079 120.400 0.090 0.000 2.350 221 D HA -0.100 4.539 4.640 -0.001 0.000 0.216 221 D C 1.519 177.844 176.300 0.043 0.000 0.968 221 D CA 0.850 54.886 54.000 0.060 0.000 0.894 221 D CB 0.088 40.910 40.800 0.036 0.000 0.909 221 D HN 0.098 nan 8.370 nan 0.000 0.520 222 Q N -0.536 119.300 119.800 0.060 0.000 2.444 222 Q HA 0.020 4.359 4.340 -0.001 0.000 0.206 222 Q C -0.192 175.631 176.000 -0.295 0.000 0.948 222 Q CA 0.294 56.034 55.803 -0.104 0.000 0.946 222 Q CB 0.019 28.672 28.738 -0.141 0.000 1.027 222 Q HN 0.410 nan 8.270 nan 0.000 0.513 223 Y N -0.455 119.832 120.300 -0.021 0.000 2.549 223 Y HA 0.459 5.009 4.550 -0.001 0.000 0.339 223 Y C 0.426 176.303 175.900 -0.038 0.000 1.053 223 Y CA -0.915 57.172 58.100 -0.022 0.000 1.105 223 Y CB 1.714 40.183 38.460 0.016 0.000 1.258 223 Y HN -0.173 nan 8.280 nan 0.000 0.478 224 E N 0.806 121.069 120.200 0.103 0.000 2.446 224 E HA 0.591 4.941 4.350 -0.001 0.000 0.276 224 E C -1.685 174.939 176.600 0.041 0.000 0.969 224 E CA -0.989 55.435 56.400 0.039 0.000 0.800 224 E CB 2.702 32.382 29.700 -0.033 0.000 1.341 224 E HN 0.387 nan 8.360 nan 0.000 0.460 225 L N 1.578 122.819 121.223 0.031 0.000 2.325 225 L HA 0.475 4.815 4.340 -0.001 0.000 0.278 225 L C -0.615 176.257 176.870 0.004 0.000 1.023 225 L CA -0.848 54.016 54.840 0.040 0.000 0.811 225 L CB 0.874 42.983 42.059 0.085 0.000 1.249 225 L HN 0.273 nan 8.230 nan 0.000 0.431 226 L N 2.042 123.273 121.223 0.012 0.000 2.290 226 L HA 0.354 4.694 4.340 -0.001 0.000 0.284 226 L C -0.525 176.372 176.870 0.045 0.000 1.078 226 L CA -0.427 54.422 54.840 0.015 0.000 0.815 226 L CB 1.118 43.208 42.059 0.053 0.000 1.162 226 L HN 0.655 nan 8.230 nan 0.000 0.435 227 c N 3.410 122.021 118.600 0.019 0.000 2.370 227 c HA 0.267 4.836 4.570 -0.001 0.000 0.354 227 c C 1.891 175.991 174.090 0.016 0.000 1.218 227 c CA -0.789 55.542 56.329 0.002 0.000 2.154 227 c CB 1.174 43.668 42.510 -0.027 0.000 2.391 227 c HN 0.820 nan 8.230 nan 0.000 0.540 228 L N 1.574 122.798 121.223 0.001 0.000 2.450 228 L HA -0.098 4.242 4.340 -0.001 0.000 0.224 228 L C 1.513 178.388 176.870 0.008 0.000 1.149 228 L CA 1.222 56.071 54.840 0.015 0.000 0.816 228 L CB -0.353 41.704 42.059 -0.004 0.000 0.932 228 L HN 0.811 nan 8.230 nan 0.000 0.449 229 D N -1.920 118.476 120.400 -0.007 0.000 2.561 229 D HA -0.046 4.593 4.640 -0.001 0.000 0.232 229 D C 0.015 176.319 176.300 0.006 0.000 1.198 229 D CA -0.348 53.650 54.000 -0.005 0.000 0.826 229 D CB -0.423 40.366 40.800 -0.018 0.000 0.992 229 D HN 0.040 nan 8.370 nan 0.000 0.490 230 N N 0.154 118.867 118.700 0.021 0.000 2.735 230 N HA -0.154 4.586 4.740 -0.001 0.000 0.248 230 N C -0.480 175.037 175.510 0.011 0.000 1.083 230 N CA 1.497 54.564 53.050 0.030 0.000 0.703 230 N CB -1.919 36.588 38.487 0.034 0.000 1.005 230 N HN 0.718 nan 8.380 nan 0.000 0.550 231 T N -3.474 111.079 114.554 -0.001 0.000 2.864 231 T HA 0.741 5.090 4.350 -0.001 0.000 0.289 231 T C 0.051 174.735 174.700 -0.025 0.000 1.082 231 T CA -0.952 61.139 62.100 -0.015 0.000 1.009 231 T CB 2.621 71.477 68.868 -0.019 0.000 1.234 231 T HN 0.146 nan 8.240 nan 0.000 0.526 232 R N 0.294 120.772 120.500 -0.037 0.000 2.664 232 R HA 0.709 5.049 4.340 -0.001 0.000 0.286 232 R C -0.435 175.847 176.300 -0.030 0.000 0.967 232 R CA -0.981 55.093 56.100 -0.043 0.000 0.933 232 R CB 1.720 31.977 30.300 -0.073 0.000 1.146 232 R HN 0.556 nan 8.270 nan 0.000 0.468 233 K N 1.704 122.094 120.400 -0.017 0.000 2.443 233 K HA 0.439 4.759 4.320 -0.001 0.000 0.251 233 K C -2.672 173.935 176.600 0.012 0.000 0.972 233 K CA -2.185 54.097 56.287 -0.008 0.000 0.833 233 K CB 2.219 34.713 32.500 -0.011 0.000 1.317 233 K HN 0.279 nan 8.250 nan 0.000 0.441 234 P HA -0.082 nan 4.420 nan 0.000 0.267 234 P C 0.994 178.344 177.300 0.084 0.000 1.200 234 P CA -0.240 62.886 63.100 0.043 0.000 0.772 234 P CB 0.434 32.158 31.700 0.039 0.000 0.855 235 V N -1.013 118.960 119.914 0.099 0.000 2.720 235 V HA -0.197 3.922 4.120 -0.001 0.000 0.256 235 V C 1.248 177.559 176.094 0.361 0.000 1.082 235 V CA 1.815 64.203 62.300 0.147 0.000 1.101 235 V CB -1.156 30.642 31.823 -0.040 0.000 0.693 235 V HN 0.328 nan 8.190 nan 0.000 0.479 236 D N 1.002 121.591 120.400 0.316 0.000 2.312 236 D HA -0.057 4.582 4.640 -0.001 0.000 0.211 236 D C 1.567 177.864 176.300 -0.006 0.000 0.964 236 D CA 1.124 55.312 54.000 0.314 0.000 0.877 236 D CB -0.033 40.870 40.800 0.172 0.000 0.924 236 D HN 0.716 nan 8.370 nan 0.000 0.515 237 E N 0.285 120.479 120.200 -0.009 0.000 2.411 237 E HA 0.013 4.362 4.350 -0.001 0.000 0.204 237 E C 0.859 177.374 176.600 -0.141 0.000 1.059 237 E CA -0.315 55.993 56.400 -0.152 0.000 1.112 237 E CB -0.060 29.598 29.700 -0.071 0.000 1.168 237 E HN 0.462 nan 8.360 nan 0.000 0.445 238 Y N 0.177 120.512 120.300 0.059 0.000 2.241 238 Y HA -0.181 4.369 4.550 -0.001 0.000 0.286 238 Y C 1.767 177.614 175.900 -0.090 0.000 1.166 238 Y CA 0.796 58.913 58.100 0.029 0.000 1.203 238 Y CB -0.484 38.044 38.460 0.114 0.000 0.977 238 Y HN -0.126 nan 8.280 nan 0.000 0.529 239 K N 0.161 120.319 120.400 -0.403 0.000 2.152 239 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 239 K C 0.854 177.376 176.600 -0.130 0.000 1.048 239 K CA 1.643 57.759 56.287 -0.285 0.000 0.933 239 K CB -0.130 32.222 32.500 -0.247 0.000 0.721 239 K HN 0.430 nan 8.250 nan 0.000 0.447 240 D N -1.163 119.140 120.400 -0.162 0.000 2.363 240 D HA 0.027 4.667 4.640 -0.001 0.000 0.214 240 D C -0.418 175.769 176.300 -0.187 0.000 1.093 240 D CA 0.307 54.209 54.000 -0.163 0.000 0.837 240 D CB 0.509 41.236 40.800 -0.121 0.000 0.948 240 D HN 0.065 nan 8.370 nan 0.000 0.507 241 c N 2.753 121.256 118.600 -0.162 0.000 3.432 241 c HA 0.216 4.786 4.570 -0.001 0.000 0.242 241 c C -0.620 173.448 174.090 -0.037 0.000 1.152 241 c CA -0.503 55.757 56.329 -0.116 0.000 1.242 241 c CB -0.992 41.502 42.510 -0.026 0.000 1.802 241 c HN 0.385 nan 8.230 nan 0.000 0.577 242 H N 0.965 120.015 119.070 -0.033 0.000 2.941 242 H HA 0.470 5.026 4.556 -0.001 0.000 0.344 242 H C 0.006 175.372 175.328 0.063 0.000 1.235 242 H CA -0.844 55.223 56.048 0.032 0.000 1.149 242 H CB 0.924 30.680 29.762 -0.010 0.000 1.885 242 H HN 0.264 nan 8.280 nan 0.000 0.558 243 L N -0.288 121.101 121.223 0.276 0.000 2.249 243 L HA 0.365 4.704 4.340 -0.001 0.000 0.207 243 L C 0.881 177.879 176.870 0.213 0.000 1.090 243 L CA 1.046 55.999 54.840 0.189 0.000 0.802 243 L CB 0.000 42.175 42.059 0.194 0.000 0.947 243 L HN 0.787 nan 8.230 nan 0.000 0.453 244 A N -0.624 122.401 122.820 0.341 0.000 2.544 244 A HA 0.413 4.733 4.320 -0.001 0.000 0.291 244 A C -1.586 176.131 177.584 0.220 0.000 1.055 244 A CA -0.482 51.704 52.037 0.248 0.000 0.651 244 A CB 1.228 20.270 19.000 0.070 0.000 1.296 244 A HN 0.036 nan 8.150 nan 0.000 0.431 245 Q N 0.489 120.338 119.800 0.081 0.000 2.282 245 Q HA 0.682 5.021 4.340 -0.001 0.000 0.260 245 Q C -0.995 174.876 176.000 -0.216 0.000 0.964 245 Q CA -0.665 55.093 55.803 -0.075 0.000 0.880 245 Q CB 1.659 30.331 28.738 -0.110 0.000 1.286 245 Q HN 1.517 nan 8.270 nan 0.000 0.445 246 V N 0.821 120.521 119.914 -0.355 0.000 2.962 246 V HA 0.746 4.866 4.120 -0.001 0.000 0.313 246 V C -2.760 173.125 176.094 -0.349 0.000 1.099 246 V CA -2.434 59.592 62.300 -0.457 0.000 0.971 246 V CB 1.516 32.997 31.823 -0.570 0.000 1.028 246 V HN 0.750 nan 8.190 nan 0.000 0.430 247 P HA 0.264 nan 4.420 nan 0.000 0.276 247 P C -0.013 177.492 177.300 0.342 0.000 1.252 247 P CA -0.025 63.117 63.100 0.071 0.000 0.802 247 P CB 0.785 32.492 31.700 0.011 0.000 1.035 248 S N 0.334 116.341 115.700 0.512 0.000 2.563 248 S HA 0.005 4.474 4.470 -0.001 0.000 0.284 248 S C 0.362 175.461 174.600 0.833 0.000 1.331 248 S CA -0.201 58.471 58.200 0.786 0.000 1.047 248 S CB -0.674 62.872 63.200 0.576 0.000 0.859 248 S HN 0.397 nan 8.310 nan 0.000 0.514 249 H N 0.777 120.254 119.070 0.679 0.000 2.948 249 H HA 0.253 4.809 4.556 -0.001 0.000 0.351 249 H C 0.563 176.156 175.328 0.440 0.000 1.079 249 H CA 0.617 56.970 56.048 0.509 0.000 1.407 249 H CB 0.644 30.685 29.762 0.464 0.000 1.373 249 H HN 0.737 nan 8.280 nan 0.000 0.605 250 T N 1.754 116.552 114.554 0.406 0.000 2.900 250 T HA 0.246 4.595 4.350 -0.001 0.000 0.303 250 T C -0.835 174.006 174.700 0.236 0.000 1.142 250 T CA -0.831 61.443 62.100 0.291 0.000 1.007 250 T CB 1.120 69.996 68.868 0.012 0.000 1.156 250 T HN 0.264 nan 8.240 nan 0.000 0.490 251 V N 4.729 124.802 119.914 0.265 0.000 2.572 251 V HA 0.404 4.524 4.120 -0.001 0.000 0.291 251 V C 0.727 176.857 176.094 0.061 0.000 1.039 251 V CA -0.169 62.251 62.300 0.201 0.000 1.055 251 V CB 0.630 32.617 31.823 0.273 0.000 0.969 251 V HN 0.742 nan 8.190 nan 0.000 0.482 252 V N 2.399 122.312 119.914 -0.002 0.000 2.881 252 V HA 1.079 5.198 4.120 -0.001 0.000 0.316 252 V C -0.038 176.020 176.094 -0.061 0.000 1.070 252 V CA -0.440 61.845 62.300 -0.026 0.000 0.976 252 V CB 1.577 33.392 31.823 -0.013 0.000 1.038 252 V HN 1.169 nan 8.190 nan 0.000 0.446 253 A N 2.228 125.026 122.820 -0.037 0.000 2.602 253 A HA 0.763 5.082 4.320 -0.001 0.000 0.290 253 A C -0.307 177.263 177.584 -0.024 0.000 1.114 253 A CA -1.208 50.803 52.037 -0.044 0.000 0.683 253 A CB 1.288 20.272 19.000 -0.026 0.000 1.281 253 A HN 0.899 nan 8.150 nan 0.000 0.416 254 R N 0.341 120.825 120.500 -0.027 0.000 2.698 254 R HA 0.174 4.513 4.340 -0.001 0.000 0.266 254 R C 0.780 177.078 176.300 -0.004 0.000 1.026 254 R CA 0.497 56.585 56.100 -0.020 0.000 1.102 254 R CB 0.370 30.657 30.300 -0.023 0.000 0.978 254 R HN 0.715 nan 8.270 nan 0.000 0.436 255 S N 1.684 117.382 115.700 -0.003 0.000 2.414 255 S HA 0.025 4.495 4.470 -0.001 0.000 0.227 255 S C 0.687 175.292 174.600 0.009 0.000 1.022 255 S CA 1.010 59.217 58.200 0.012 0.000 0.958 255 S CB 0.251 63.460 63.200 0.016 0.000 0.797 255 S HN 0.458 nan 8.310 nan 0.000 0.493 256 M N 0.125 119.725 119.600 -0.000 0.000 2.383 256 M HA 0.511 4.990 4.480 -0.001 0.000 0.325 256 M C 0.798 177.097 176.300 -0.001 0.000 1.092 256 M CA -0.367 54.934 55.300 0.001 0.000 0.961 256 M CB 1.500 34.099 32.600 -0.003 0.000 1.672 256 M HN 0.250 nan 8.290 nan 0.000 0.438 257 G N 1.562 110.364 108.800 0.004 0.000 2.249 257 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.273 257 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.273 257 G C 0.663 175.564 174.900 0.002 0.000 1.036 257 G CA 0.410 45.512 45.100 0.004 0.000 0.824 257 G HN 1.123 nan 8.290 nan 0.000 0.504 258 G N -0.383 108.420 108.800 0.005 0.000 2.572 258 G HA2 0.249 4.208 3.960 -0.001 0.000 0.216 258 G HA3 0.249 4.208 3.960 -0.001 0.000 0.216 258 G C 0.971 175.878 174.900 0.011 0.000 1.133 258 G CA 0.763 45.864 45.100 0.002 0.000 0.791 258 G HN 1.170 nan 8.290 nan 0.000 0.538 259 K N 0.064 120.479 120.400 0.025 0.000 3.192 259 K HA -0.189 4.130 4.320 -0.001 0.000 0.278 259 K C 1.508 178.147 176.600 0.065 0.000 1.164 259 K CA 0.885 57.197 56.287 0.041 0.000 0.816 259 K CB -1.378 31.144 32.500 0.036 0.000 1.256 259 K HN 0.709 nan 8.250 nan 0.000 0.497 260 E N 0.807 121.045 120.200 0.064 0.000 2.153 260 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 260 E C 1.347 178.031 176.600 0.141 0.000 0.988 260 E CA 2.003 58.459 56.400 0.092 0.000 0.811 260 E CB -0.050 29.694 29.700 0.072 0.000 0.746 260 E HN 0.491 nan 8.360 nan 0.000 0.466 261 D N 0.660 121.131 120.400 0.119 0.000 2.144 261 D HA -0.138 4.501 4.640 -0.001 0.000 0.200 261 D C 2.053 178.471 176.300 0.196 0.000 0.978 261 D CA 0.666 54.761 54.000 0.158 0.000 0.833 261 D CB -0.054 40.813 40.800 0.112 0.000 0.961 261 D HN 0.206 nan 8.370 nan 0.000 0.470 262 L N 0.014 121.322 121.223 0.141 0.000 2.156 262 L HA 0.106 4.445 4.340 -0.001 0.000 0.208 262 L C 2.012 178.971 176.870 0.149 0.000 1.095 262 L CA 0.941 55.858 54.840 0.127 0.000 0.770 262 L CB -0.173 41.938 42.059 0.088 0.000 0.914 262 L HN 0.152 nan 8.230 nan 0.000 0.439 263 I N -1.666 119.006 120.570 0.169 0.000 2.226 263 I HA -0.341 3.829 4.170 -0.001 0.000 0.245 263 I C 2.313 178.566 176.117 0.227 0.000 1.100 263 I CA 1.580 63.004 61.300 0.206 0.000 1.374 263 I CB -0.568 37.543 38.000 0.185 0.000 1.057 263 I HN 0.546 nan 8.210 nan 0.000 0.413 264 W N 2.358 123.709 121.300 0.085 0.000 2.335 264 W HA -0.218 4.442 4.660 -0.001 0.000 0.311 264 W C 2.237 178.808 176.519 0.087 0.000 1.213 264 W CA 1.489 58.881 57.345 0.078 0.000 1.274 264 W CB -0.112 29.395 29.460 0.078 0.000 1.148 264 W HN 0.141 nan 8.180 nan 0.000 0.498 265 E N 0.941 121.176 120.200 0.059 0.000 2.058 265 E HA -0.262 4.087 4.350 -0.001 0.000 0.194 265 E C 2.105 178.636 176.600 -0.114 0.000 0.997 265 E CA 1.686 58.046 56.400 -0.067 0.000 0.801 265 E CB -0.991 28.755 29.700 0.076 0.000 0.746 265 E HN 0.382 nan 8.360 nan 0.000 0.450 266 L N 0.738 121.951 121.223 -0.018 0.000 2.046 266 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 266 L C 2.290 179.154 176.870 -0.010 0.000 1.077 266 L CA 1.473 56.323 54.840 0.018 0.000 0.747 266 L CB -0.363 41.751 42.059 0.092 0.000 0.896 266 L HN 0.058 nan 8.230 nan 0.000 0.432 267 L N -0.582 120.566 121.223 -0.124 0.000 2.109 267 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 267 L C 2.354 179.050 176.870 -0.290 0.000 1.086 267 L CA 1.257 55.942 54.840 -0.259 0.000 0.760 267 L CB -0.708 41.022 42.059 -0.549 0.000 0.910 267 L HN 0.395 nan 8.230 nan 0.000 0.437 268 N N 0.176 118.484 118.700 -0.654 0.000 2.120 268 N HA -0.211 4.528 4.740 -0.001 0.000 0.188 268 N C 1.881 177.242 175.510 -0.248 0.000 1.024 268 N CA 1.440 54.103 53.050 -0.644 0.000 0.852 268 N CB 0.028 37.786 38.487 -1.214 0.000 1.003 268 N HN 0.303 nan 8.380 nan 0.000 0.424 269 Q N -0.725 118.979 119.800 -0.160 0.000 2.224 269 Q HA 0.035 4.375 4.340 -0.001 0.000 0.203 269 Q C 1.911 177.973 176.000 0.104 0.000 0.970 269 Q CA 1.156 56.953 55.803 -0.010 0.000 0.865 269 Q CB -0.086 28.692 28.738 0.067 0.000 0.922 269 Q HN 0.471 nan 8.270 nan 0.000 0.445 270 A N 2.062 124.956 122.820 0.123 0.000 1.897 270 A HA -0.224 4.095 4.320 -0.001 0.000 0.215 270 A C 2.158 179.821 177.584 0.132 0.000 1.181 270 A CA 1.395 53.592 52.037 0.266 0.000 0.620 270 A CB -0.470 18.754 19.000 0.373 0.000 0.821 270 A HN 0.489 nan 8.150 nan 0.000 0.443 271 Q N -0.399 119.436 119.800 0.057 0.000 2.224 271 Q HA -0.170 4.170 4.340 -0.001 0.000 0.203 271 Q C 1.804 177.771 176.000 -0.056 0.000 0.970 271 Q CA 1.482 57.295 55.803 0.017 0.000 0.865 271 Q CB -0.425 28.365 28.738 0.086 0.000 0.922 271 Q HN 0.772 nan 8.270 nan 0.000 0.445 272 E N 0.425 120.544 120.200 -0.134 0.000 2.051 272 E HA -0.224 4.126 4.350 -0.001 0.000 0.192 272 E C 1.698 178.037 176.600 -0.435 0.000 0.991 272 E CA 1.319 57.538 56.400 -0.303 0.000 0.799 272 E CB 0.075 29.520 29.700 -0.425 0.000 0.748 272 E HN 0.597 nan 8.360 nan 0.000 0.449 273 H N -2.297 116.596 119.070 -0.296 0.000 2.553 273 H HA 0.053 4.609 4.556 -0.001 0.000 0.276 273 H C 0.659 175.524 175.328 -0.770 0.000 0.979 273 H CA 0.648 56.317 56.048 -0.631 0.000 1.268 273 H CB 0.489 29.628 29.762 -1.039 0.000 1.450 273 H HN 0.205 nan 8.280 nan 0.000 0.527 274 F N 0.105 120.114 119.950 0.099 0.000 2.781 274 F HA 0.324 4.851 4.527 -0.001 0.000 0.322 274 F C 1.610 177.296 175.800 -0.190 0.000 1.108 274 F CA -0.494 57.498 58.000 -0.012 0.000 1.179 274 F CB 0.116 39.176 39.000 0.101 0.000 1.072 274 F HN -0.032 nan 8.300 nan 0.000 0.545 275 G N 0.183 108.970 108.800 -0.022 0.000 2.479 275 G HA2 0.059 4.018 3.960 -0.001 0.000 0.275 275 G HA3 0.059 4.018 3.960 -0.001 0.000 0.275 275 G C -0.256 174.663 174.900 0.032 0.000 1.421 275 G CA -0.537 44.549 45.100 -0.024 0.000 1.059 275 G HN 0.027 nan 8.290 nan 0.000 0.535 276 K N 0.791 121.254 120.400 0.105 0.000 2.405 276 K HA 0.072 4.392 4.320 -0.001 0.000 0.276 276 K C 0.090 176.664 176.600 -0.042 0.000 1.099 276 K CA 0.717 56.989 56.287 -0.025 0.000 1.120 276 K CB -0.244 32.128 32.500 -0.213 0.000 0.877 276 K HN 0.462 nan 8.250 nan 0.000 0.472 277 D N 2.824 123.192 120.400 -0.054 0.000 2.983 277 D HA -0.213 4.426 4.640 -0.001 0.000 0.225 277 D C 0.414 176.702 176.300 -0.020 0.000 1.174 277 D CA 0.671 54.647 54.000 -0.041 0.000 0.831 277 D CB -0.190 40.589 40.800 -0.036 0.000 1.104 277 D HN 0.530 nan 8.370 nan 0.000 0.421 278 K N -0.172 120.220 120.400 -0.013 0.000 2.076 278 K HA 0.062 4.382 4.320 -0.001 0.000 0.204 278 K C 1.155 177.769 176.600 0.023 0.000 1.051 278 K CA 0.711 56.993 56.287 -0.008 0.000 0.949 278 K CB 0.193 32.675 32.500 -0.029 0.000 0.726 278 K HN 0.250 nan 8.250 nan 0.000 0.443 279 S N -0.469 115.268 115.700 0.062 0.000 2.549 279 S HA 0.346 4.816 4.470 -0.001 0.000 0.280 279 S C -0.231 174.412 174.600 0.072 0.000 1.109 279 S CA -0.736 57.535 58.200 0.118 0.000 0.905 279 S CB 1.324 64.708 63.200 0.307 0.000 1.081 279 S HN 0.073 nan 8.310 nan 0.000 0.477 280 K N 1.692 122.132 120.400 0.067 0.000 2.404 280 K HA 0.162 4.481 4.320 -0.001 0.000 0.194 280 K C 1.027 177.652 176.600 0.043 0.000 1.023 280 K CA 0.113 56.419 56.287 0.031 0.000 1.094 280 K CB 0.236 32.751 32.500 0.025 0.000 0.841 280 K HN 0.500 nan 8.250 nan 0.000 0.523 281 E N 0.587 120.847 120.200 0.100 0.000 2.102 281 E HA 0.051 4.400 4.350 -0.001 0.000 0.190 281 E C -0.538 176.005 176.600 -0.095 0.000 0.971 281 E CA 0.674 57.135 56.400 0.102 0.000 0.821 281 E CB 0.300 30.148 29.700 0.247 0.000 0.777 281 E HN 0.134 nan 8.360 nan 0.000 0.460 282 F N -0.176 119.571 119.950 -0.337 0.000 2.641 282 F HA 0.472 4.999 4.527 -0.000 0.000 0.308 282 F C -1.879 173.751 175.800 -0.283 0.000 1.105 282 F CA -0.830 56.800 58.000 -0.618 0.000 0.964 282 F CB 1.560 39.704 39.000 -1.426 0.000 1.294 282 F HN -0.306 nan 8.300 nan 0.000 0.442 283 Q N 4.916 124.021 119.800 -1.158 0.000 2.339 283 Q HA 0.397 4.736 4.340 -0.001 0.000 0.268 283 Q C 0.199 175.404 176.000 -1.325 0.000 1.027 283 Q CA -0.585 54.688 55.803 -0.884 0.000 0.759 283 Q CB 1.867 30.306 28.738 -0.498 0.000 1.244 283 Q HN 0.724 nan 8.270 nan 0.000 0.464 284 L N 1.397 121.966 121.223 -1.090 0.000 2.079 284 L HA -0.078 4.262 4.340 -0.001 0.000 0.210 284 L C 0.526 176.846 176.870 -0.915 0.000 1.081 284 L CA 1.867 56.023 54.840 -1.139 0.000 0.752 284 L CB -0.133 40.987 42.059 -1.564 0.000 0.896 284 L HN 0.703 nan 8.230 nan 0.000 0.433 285 F N -1.406 118.330 119.950 -0.355 0.000 2.668 285 F HA 0.313 4.840 4.527 -0.001 0.000 0.297 285 F C 0.882 176.548 175.800 -0.223 0.000 1.124 285 F CA -0.144 57.698 58.000 -0.263 0.000 1.353 285 F CB -0.549 38.246 39.000 -0.340 0.000 0.992 285 F HN 0.073 nan 8.300 nan 0.000 0.524 286 S N -2.145 113.463 115.700 -0.154 0.000 2.636 286 S HA 0.760 5.230 4.470 -0.001 0.000 0.268 286 S C -0.812 173.692 174.600 -0.161 0.000 1.159 286 S CA -0.760 57.369 58.200 -0.119 0.000 0.815 286 S CB 2.071 65.200 63.200 -0.118 0.000 1.130 286 S HN -0.066 nan 8.310 nan 0.000 0.471 287 S N 0.337 115.971 115.700 -0.109 0.000 2.543 287 S HA 0.652 5.122 4.470 -0.001 0.000 0.274 287 S C -2.483 172.031 174.600 -0.143 0.000 1.149 287 S CA -1.028 57.109 58.200 -0.104 0.000 0.866 287 S CB 1.669 64.872 63.200 0.005 0.000 1.111 287 S HN 0.644 nan 8.310 nan 0.000 0.457 288 P HA 0.037 nan 4.420 nan 0.000 0.229 288 P C 0.428 177.519 177.300 -0.348 0.000 1.160 288 P CA 1.033 63.946 63.100 -0.313 0.000 0.777 288 P CB -0.231 31.221 31.700 -0.414 0.000 0.814 289 H N -0.838 118.208 119.070 -0.040 0.000 2.539 289 H HA 0.408 4.963 4.556 -0.001 0.000 0.267 289 H C 1.203 176.452 175.328 -0.132 0.000 0.982 289 H CA 0.462 56.462 56.048 -0.079 0.000 1.146 289 H CB 0.182 29.935 29.762 -0.015 0.000 1.382 289 H HN 0.237 nan 8.280 nan 0.000 0.577 290 G N -0.273 108.522 108.800 -0.008 0.000 2.368 290 G HA2 0.029 3.988 3.960 -0.001 0.000 0.302 290 G HA3 0.029 3.988 3.960 -0.001 0.000 0.302 290 G C -1.566 173.357 174.900 0.039 0.000 1.329 290 G CA -1.204 43.897 45.100 0.001 0.000 0.935 290 G HN 0.053 nan 8.290 nan 0.000 0.590 291 K N 0.290 120.730 120.400 0.068 0.000 2.110 291 K HA 0.519 4.838 4.320 -0.001 0.000 0.263 291 K C -0.379 176.296 176.600 0.124 0.000 0.975 291 K CA -0.346 55.986 56.287 0.074 0.000 0.895 291 K CB 0.994 33.535 32.500 0.068 0.000 1.060 291 K HN 0.514 nan 8.250 nan 0.000 0.448 292 D N 1.055 121.525 120.400 0.117 0.000 2.870 292 D HA -0.185 4.455 4.640 -0.001 0.000 0.228 292 D C -0.675 175.725 176.300 0.167 0.000 1.147 292 D CA 0.878 54.973 54.000 0.159 0.000 0.757 292 D CB -1.298 39.622 40.800 0.200 0.000 1.091 292 D HN 0.376 nan 8.370 nan 0.000 0.429 293 L N 0.333 121.631 121.223 0.125 0.000 2.313 293 L HA 0.273 4.612 4.340 -0.001 0.000 0.282 293 L C 2.023 178.889 176.870 -0.007 0.000 1.092 293 L CA -0.420 54.479 54.840 0.097 0.000 0.831 293 L CB 0.577 42.700 42.059 0.106 0.000 1.159 293 L HN 0.150 nan 8.230 nan 0.000 0.442 294 L N 1.344 122.520 121.223 -0.078 0.000 3.015 294 L HA -0.338 4.001 4.340 -0.001 0.000 0.389 294 L C -0.264 176.164 176.870 -0.736 0.000 0.737 294 L CA 1.408 55.989 54.840 -0.432 0.000 3.213 294 L CB -1.172 40.423 42.059 -0.773 0.000 0.600 294 L HN 0.426 nan 8.230 nan 0.000 0.774 295 F N -0.941 119.122 119.950 0.189 0.000 2.650 295 F HA 0.550 5.077 4.527 -0.001 0.000 0.320 295 F C 0.374 176.309 175.800 0.226 0.000 1.091 295 F CA -1.038 57.135 58.000 0.288 0.000 0.962 295 F CB 0.983 40.207 39.000 0.374 0.000 1.363 295 F HN -0.272 nan 8.300 nan 0.000 0.482 296 K N 0.743 121.371 120.400 0.379 0.000 2.350 296 K HA 0.090 4.409 4.320 -0.001 0.000 0.279 296 K C -0.084 176.590 176.600 0.124 0.000 1.027 296 K CA -0.136 56.254 56.287 0.172 0.000 0.969 296 K CB 0.618 33.124 32.500 0.010 0.000 0.954 296 K HN 0.508 nan 8.250 nan 0.000 0.474 297 D N 0.610 121.040 120.400 0.050 0.000 2.182 297 D HA -0.154 4.485 4.640 -0.001 0.000 0.201 297 D C 1.590 177.805 176.300 -0.141 0.000 0.986 297 D CA 1.545 55.538 54.000 -0.012 0.000 0.847 297 D CB 0.013 40.787 40.800 -0.042 0.000 0.942 297 D HN 0.550 nan 8.370 nan 0.000 0.467 298 S N -0.504 115.088 115.700 -0.180 0.000 2.561 298 S HA 0.217 4.686 4.470 -0.001 0.000 0.225 298 S C 1.029 175.558 174.600 -0.119 0.000 0.977 298 S CA 0.019 58.093 58.200 -0.210 0.000 0.926 298 S CB -0.137 62.845 63.200 -0.364 0.000 0.769 298 S HN 0.234 nan 8.310 nan 0.000 0.533 299 A N 1.263 123.916 122.820 -0.278 0.000 2.407 299 A HA 0.382 4.702 4.320 -0.001 0.000 0.248 299 A C 0.721 177.539 177.584 -1.278 0.000 1.082 299 A CA -0.231 51.371 52.037 -0.725 0.000 0.785 299 A CB 0.070 18.504 19.000 -0.943 0.000 1.020 299 A HN 0.601 nan 8.150 nan 0.000 0.489 300 H N 0.598 118.845 119.070 -1.371 0.000 2.986 300 H HA 0.328 4.884 4.556 -0.001 0.000 0.267 300 H C 0.909 175.385 175.328 -1.419 0.000 1.072 300 H CA 0.818 56.169 56.048 -1.161 0.000 1.202 300 H CB 1.017 30.414 29.762 -0.608 0.000 1.535 300 H HN 0.967 nan 8.280 nan 0.000 0.522 301 G N 0.125 107.766 108.800 -1.933 0.000 2.323 301 G HA2 0.271 4.231 3.960 -0.001 0.000 0.291 301 G HA3 0.271 4.231 3.960 -0.001 0.000 0.291 301 G C -2.092 172.103 174.900 -1.174 0.000 1.278 301 G CA -0.822 43.487 45.100 -1.317 0.000 0.860 301 G HN 0.005 nan 8.290 nan 0.000 0.504 302 F N -0.445 119.544 119.950 0.066 0.000 2.588 302 F HA 0.843 5.370 4.527 -0.001 0.000 0.314 302 F C 0.110 176.286 175.800 0.627 0.000 1.069 302 F CA -0.844 57.337 58.000 0.302 0.000 0.931 302 F CB 2.344 41.482 39.000 0.230 0.000 1.260 302 F HN 0.336 nan 8.300 nan 0.000 0.465 303 L N 1.702 123.391 121.223 0.776 0.000 2.401 303 L HA 0.486 4.826 4.340 -0.001 0.000 0.266 303 L C -0.406 176.644 176.870 0.300 0.000 0.991 303 L CA -1.036 54.105 54.840 0.502 0.000 0.818 303 L CB 2.337 44.567 42.059 0.285 0.000 1.321 303 L HN 0.517 nan 8.230 nan 0.000 0.413 304 K N 1.241 121.513 120.400 -0.212 0.000 2.350 304 K HA 0.332 4.651 4.320 -0.001 0.000 0.279 304 K C -0.744 175.806 176.600 -0.082 0.000 1.027 304 K CA -0.431 55.636 56.287 -0.366 0.000 0.969 304 K CB 1.210 33.172 32.500 -0.897 0.000 0.954 304 K HN 0.306 nan 8.250 nan 0.000 0.474 305 V N 6.843 126.769 119.914 0.019 0.000 2.555 305 V HA 0.101 4.221 4.120 -0.001 0.000 0.286 305 V C -1.987 174.123 176.094 0.025 0.000 1.044 305 V CA -1.607 60.743 62.300 0.083 0.000 1.026 305 V CB 0.780 32.673 31.823 0.118 0.000 0.981 305 V HN 0.794 nan 8.190 nan 0.000 0.480 306 P HA 0.080 nan 4.420 nan 0.000 0.265 306 P C -1.814 175.500 177.300 0.024 0.000 1.187 306 P CA -0.898 62.211 63.100 0.015 0.000 0.766 306 P CB 0.116 31.834 31.700 0.031 0.000 0.820 307 P HA -0.100 nan 4.420 nan 0.000 0.225 307 P C 1.047 178.364 177.300 0.027 0.000 1.156 307 P CA 1.141 64.249 63.100 0.013 0.000 0.787 307 P CB 0.202 31.902 31.700 0.001 0.000 0.802 308 R N -0.633 119.885 120.500 0.030 0.000 2.236 308 R HA 0.115 4.455 4.340 -0.001 0.000 0.208 308 R C 1.454 177.785 176.300 0.050 0.000 1.036 308 R CA 0.382 56.504 56.100 0.036 0.000 1.001 308 R CB -0.976 29.342 30.300 0.030 0.000 0.896 308 R HN 0.122 nan 8.270 nan 0.000 0.464 309 M N 3.383 123.021 119.600 0.063 0.000 2.135 309 M HA 0.113 4.593 4.480 -0.001 0.000 0.345 309 M C -0.987 175.368 176.300 0.091 0.000 1.340 309 M CA -0.665 54.688 55.300 0.088 0.000 1.162 309 M CB 0.623 33.299 32.600 0.127 0.000 1.570 309 M HN 0.276 nan 8.290 nan 0.000 0.454 310 D N 4.065 124.510 120.400 0.075 0.000 2.447 310 D HA 0.281 4.921 4.640 -0.001 0.000 0.265 310 D C 0.919 177.236 176.300 0.027 0.000 1.250 310 D CA -0.047 53.991 54.000 0.063 0.000 1.046 310 D CB 0.546 41.393 40.800 0.078 0.000 1.095 310 D HN 0.560 nan 8.370 nan 0.000 0.555 311 A N -0.194 122.589 122.820 -0.063 0.000 1.902 311 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 311 A C 2.001 179.516 177.584 -0.115 0.000 1.181 311 A CA 1.461 53.446 52.037 -0.086 0.000 0.623 311 A CB -0.695 18.225 19.000 -0.134 0.000 0.818 311 A HN 0.585 nan 8.150 nan 0.000 0.443 312 K N -0.979 119.210 120.400 -0.351 0.000 2.148 312 K HA -0.019 4.301 4.320 -0.001 0.000 0.204 312 K C 1.988 178.579 176.600 -0.016 0.000 1.050 312 K CA 1.512 57.672 56.287 -0.210 0.000 0.942 312 K CB -0.247 32.076 32.500 -0.296 0.000 0.724 312 K HN 0.527 nan 8.250 nan 0.000 0.446 313 M N -0.684 118.922 119.600 0.010 0.000 2.200 313 M HA -0.148 4.332 4.480 -0.001 0.000 0.265 313 M C 2.059 178.427 176.300 0.113 0.000 1.066 313 M CA 1.386 56.726 55.300 0.066 0.000 1.127 313 M CB -0.303 32.335 32.600 0.064 0.000 1.379 313 M HN 0.121 nan 8.290 nan 0.000 0.420 314 Y N 1.354 121.672 120.300 0.030 0.000 2.163 314 Y HA -0.171 4.379 4.550 -0.001 0.000 0.288 314 Y C 1.865 177.828 175.900 0.104 0.000 1.136 314 Y CA 1.666 59.809 58.100 0.071 0.000 1.147 314 Y CB -0.125 38.383 38.460 0.081 0.000 0.987 314 Y HN 0.058 nan 8.280 nan 0.000 0.509 315 L N -0.217 121.154 121.223 0.246 0.000 2.156 315 L HA 0.127 4.466 4.340 -0.001 0.000 0.208 315 L C 1.259 178.224 176.870 0.158 0.000 1.095 315 L CA 0.597 55.578 54.840 0.234 0.000 0.770 315 L CB -1.105 41.105 42.059 0.253 0.000 0.914 315 L HN 0.483 nan 8.230 nan 0.000 0.439 316 G N -1.544 107.325 108.800 0.115 0.000 2.707 316 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.686 316 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.686 316 G C -0.234 174.759 174.900 0.155 0.000 1.315 316 G CA 0.047 45.218 45.100 0.119 0.000 0.832 316 G HN 0.108 nan 8.290 nan 0.000 0.573 317 Y N 0.177 120.510 120.300 0.055 0.000 2.200 317 Y HA 0.027 4.576 4.550 -0.001 0.000 0.290 317 Y C 2.668 178.614 175.900 0.076 0.000 1.137 317 Y CA 2.673 60.806 58.100 0.056 0.000 1.163 317 Y CB -0.020 38.463 38.460 0.038 0.000 0.988 317 Y HN 0.722 nan 8.280 nan 0.000 0.518 318 E N -1.245 118.964 120.200 0.015 0.000 2.106 318 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 318 E C 1.732 178.326 176.600 -0.009 0.000 0.984 318 E CA 1.105 57.458 56.400 -0.078 0.000 0.806 318 E CB -0.350 29.384 29.700 0.056 0.000 0.750 318 E HN 0.511 nan 8.360 nan 0.000 0.458 319 Y N 0.746 120.996 120.300 -0.083 0.000 2.286 319 Y HA -0.108 4.441 4.550 -0.001 0.000 0.293 319 Y C 2.049 177.908 175.900 -0.069 0.000 1.124 319 Y CA 0.449 58.513 58.100 -0.059 0.000 1.178 319 Y CB -0.285 38.167 38.460 -0.014 0.000 1.010 319 Y HN -0.185 nan 8.280 nan 0.000 0.536 320 V N -0.689 119.202 119.914 -0.038 0.000 2.427 320 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 320 V C 2.232 178.260 176.094 -0.110 0.000 1.051 320 V CA 2.405 64.673 62.300 -0.053 0.000 1.048 320 V CB -0.973 30.872 31.823 0.037 0.000 0.666 320 V HN 0.384 nan 8.190 nan 0.000 0.456 321 T N 0.227 114.648 114.554 -0.221 0.000 2.777 321 T HA -0.095 4.255 4.350 -0.001 0.000 0.266 321 T C 2.049 176.662 174.700 -0.145 0.000 1.040 321 T CA 1.468 63.421 62.100 -0.244 0.000 1.141 321 T CB -0.337 68.213 68.868 -0.531 0.000 0.868 321 T HN 0.556 nan 8.240 nan 0.000 0.444 322 A N 1.148 123.900 122.820 -0.113 0.000 1.898 322 A HA 0.018 4.338 4.320 -0.001 0.000 0.216 322 A C 2.262 179.766 177.584 -0.134 0.000 1.181 322 A CA 1.107 53.116 52.037 -0.046 0.000 0.620 322 A CB -0.721 18.313 19.000 0.055 0.000 0.819 322 A HN 0.509 nan 8.150 nan 0.000 0.442 323 I N -1.253 119.150 120.570 -0.278 0.000 2.252 323 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 323 I C 2.759 178.611 176.117 -0.441 0.000 1.102 323 I CA 1.302 62.316 61.300 -0.477 0.000 1.385 323 I CB -0.341 37.127 38.000 -0.886 0.000 1.064 323 I HN 0.299 nan 8.210 nan 0.000 0.414 324 R N 0.854 121.162 120.500 -0.319 0.000 2.091 324 R HA -0.173 4.167 4.340 -0.001 0.000 0.238 324 R C 2.080 178.339 176.300 -0.070 0.000 1.136 324 R CA 1.685 57.721 56.100 -0.107 0.000 0.959 324 R CB -0.196 30.129 30.300 0.041 0.000 0.856 324 R HN 0.396 nan 8.270 nan 0.000 0.437 325 N N 0.749 119.417 118.700 -0.054 0.000 2.216 325 N HA -0.154 4.586 4.740 -0.001 0.000 0.183 325 N C 1.651 177.158 175.510 -0.005 0.000 1.017 325 N CA 0.661 53.728 53.050 0.028 0.000 0.861 325 N CB -0.293 38.252 38.487 0.097 0.000 0.986 325 N HN 0.136 nan 8.380 nan 0.000 0.428 326 L N 1.613 122.719 121.223 -0.195 0.000 2.046 326 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 326 L C 1.919 178.546 176.870 -0.405 0.000 1.077 326 L CA 1.629 56.087 54.840 -0.637 0.000 0.747 326 L CB -0.249 41.477 42.059 -0.555 0.000 0.896 326 L HN -0.003 nan 8.230 nan 0.000 0.432 327 R N -0.755 119.617 120.500 -0.213 0.000 2.235 327 R HA -0.040 4.299 4.340 -0.001 0.000 0.213 327 R C 1.525 177.800 176.300 -0.043 0.000 1.059 327 R CA 0.783 56.818 56.100 -0.108 0.000 0.997 327 R CB -0.066 30.189 30.300 -0.075 0.000 0.884 327 R HN 0.395 nan 8.270 nan 0.000 0.462 328 E N -0.752 119.436 120.200 -0.019 0.000 2.452 328 E HA 0.078 4.428 4.350 -0.001 0.000 0.197 328 E C 0.971 177.607 176.600 0.060 0.000 1.022 328 E CA 0.549 56.966 56.400 0.029 0.000 0.890 328 E CB 0.869 30.595 29.700 0.043 0.000 0.918 328 E HN 0.414 nan 8.360 nan 0.000 0.496 329 G N 2.068 110.922 108.800 0.090 0.000 2.160 329 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.244 329 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.244 329 G C 0.234 175.276 174.900 0.238 0.000 1.022 329 G CA 0.672 45.904 45.100 0.220 0.000 0.741 329 G HN 0.180 nan 8.290 nan 0.000 0.508 330 T N 0.181 114.868 114.554 0.221 0.000 2.817 330 T HA 0.545 4.894 4.350 -0.001 0.000 0.293 330 T C 0.522 175.262 174.700 0.067 0.000 0.964 330 T CA 0.158 62.327 62.100 0.115 0.000 1.085 330 T CB 1.769 70.685 68.868 0.080 0.000 0.921 330 T HN 0.421 nan 8.240 nan 0.000 0.502 331 c N 0.000 118.579 118.600 -0.035 0.000 2.653 331 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 331 c CA 0.000 56.241 56.329 -0.147 0.000 1.963 331 c CB 0.000 42.380 42.510 -0.217 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568