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 3cs2_1_K DATA FIRST_RESID 34 DATA SEQUENCE GDRINTVRGP ITISEAGFTL THEHICASSA GFLRAWPEFF GSRKALAEKA DATA SEQUENCE VRGLRRARAA GVRTIVDVST FDIGRDVSLL AEVSRAADVH IVAATGLWFD DATA SEQUENCE PPLSMRLRSV EELTQFFLRE IQYGIEDTGI RAGIIXVATT GKATPFQELV DATA SEQUENCE LKAAARASLA TGVPVTTHTA ASQRDGEQQA AIFESEGLSP SRVCIGHSDD DATA SEQUENCE TDDLSYLTAL AARGYLIGLD HIPHSAIGLE DNASASALLG IRSWQTRALL DATA SEQUENCE IKALIDQGYM KQILVSNDWL FGFSSYVTNI MDVMDRVNPD GMAFIPLRVI DATA SEQUENCE PFLREKGVPQ ETLAGITVTN PARFLSPTLR A 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 34 G C 0.000 174.871 174.900 -0.049 0.000 0.946 34 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 35 D N 0.488 120.861 120.400 -0.044 0.000 2.395 35 D HA 0.198 4.838 4.640 0.000 0.000 0.213 35 D C 0.642 176.915 176.300 -0.046 0.000 1.110 35 D CA -0.205 53.771 54.000 -0.040 0.000 0.835 35 D CB 0.625 41.406 40.800 -0.031 0.000 0.965 35 D HN 0.170 nan 8.370 nan 0.000 0.505 36 R N 0.446 120.913 120.500 -0.054 0.000 2.575 36 R HA 0.528 4.868 4.340 0.000 0.000 0.293 36 R C -0.805 175.450 176.300 -0.075 0.000 0.983 36 R CA -0.741 55.322 56.100 -0.062 0.000 0.887 36 R CB 1.682 31.950 30.300 -0.054 0.000 1.184 36 R HN 0.080 nan 8.270 nan 0.000 0.445 37 I N 2.468 122.986 120.570 -0.086 0.000 2.354 37 I HA 0.258 4.429 4.170 0.000 0.000 0.292 37 I C 0.142 176.203 176.117 -0.092 0.000 0.989 37 I CA -0.729 60.513 61.300 -0.095 0.000 1.188 37 I CB 1.251 39.191 38.000 -0.100 0.000 1.342 37 I HN 0.186 nan 8.210 nan 0.000 0.457 38 N N 4.615 123.264 118.700 -0.084 0.000 2.470 38 N HA 0.237 4.977 4.740 0.000 0.000 0.268 38 N C -0.080 175.395 175.510 -0.059 0.000 1.136 38 N CA 0.013 53.022 53.050 -0.068 0.000 0.961 38 N CB 1.253 39.700 38.487 -0.067 0.000 1.067 38 N HN 0.707 nan 8.380 nan 0.000 0.468 39 T N -3.042 111.487 114.554 -0.042 0.000 2.883 39 T HA 0.335 4.685 4.350 0.000 0.000 0.284 39 T C 1.311 176.014 174.700 0.006 0.000 1.041 39 T CA -0.774 61.318 62.100 -0.013 0.000 1.007 39 T CB 0.680 69.552 68.868 0.007 0.000 1.220 39 T HN 0.110 nan 8.240 nan 0.000 0.552 40 V N -1.000 118.929 119.914 0.024 0.000 3.305 40 V HA 0.227 4.347 4.120 0.000 0.000 0.269 40 V C 1.790 177.903 176.094 0.031 0.000 1.157 40 V CA 0.691 63.006 62.300 0.025 0.000 1.157 40 V CB -1.232 30.607 31.823 0.027 0.000 0.772 40 V HN 0.815 nan 8.190 nan 0.000 0.498 41 R N 0.837 121.364 120.500 0.044 0.000 2.397 41 R HA 0.547 4.887 4.340 0.000 0.000 0.241 41 R C 0.912 177.232 176.300 0.032 0.000 0.914 41 R CA 0.540 56.667 56.100 0.045 0.000 1.071 41 R CB 0.816 31.158 30.300 0.070 0.000 1.116 41 R HN 0.708 nan 8.270 nan 0.000 0.524 42 G N 1.409 110.219 108.800 0.018 0.000 2.353 42 G HA2 -0.122 3.838 3.960 0.000 0.000 0.615 42 G HA3 -0.122 3.838 3.960 0.000 0.000 0.615 42 G C -3.095 171.794 174.900 -0.018 0.000 1.280 42 G CA -1.323 43.778 45.100 0.002 0.000 1.000 42 G HN -0.170 nan 8.290 nan 0.000 0.516 43 P HA 0.526 nan 4.420 nan 0.000 0.275 43 P C 0.086 177.345 177.300 -0.068 0.000 1.227 43 P CA -0.170 62.901 63.100 -0.049 0.000 0.781 43 P CB 0.699 32.375 31.700 -0.040 0.000 0.906 44 I N -1.141 119.362 120.570 -0.112 0.000 2.797 44 I HA 0.655 4.825 4.170 0.000 0.000 0.307 44 I C 0.192 176.243 176.117 -0.110 0.000 1.033 44 I CA -1.032 60.178 61.300 -0.149 0.000 1.071 44 I CB 2.160 39.954 38.000 -0.343 0.000 1.255 44 I HN 0.237 nan 8.210 nan 0.000 0.445 45 T N 1.067 115.571 114.554 -0.084 0.000 2.860 45 T HA 0.270 4.620 4.350 0.000 0.000 0.299 45 T C 1.313 175.974 174.700 -0.064 0.000 1.045 45 T CA -0.651 61.413 62.100 -0.059 0.000 1.071 45 T CB 0.953 69.801 68.868 -0.033 0.000 0.985 45 T HN 0.511 nan 8.240 nan 0.000 0.537 46 I N 1.167 121.708 120.570 -0.047 0.000 2.264 46 I HA -0.137 4.033 4.170 0.000 0.000 0.248 46 I C 2.737 178.840 176.117 -0.023 0.000 1.111 46 I CA 1.364 62.641 61.300 -0.038 0.000 1.382 46 I CB -1.983 35.999 38.000 -0.029 0.000 1.060 46 I HN 0.846 nan 8.210 nan 0.000 0.418 47 S N 0.276 115.968 115.700 -0.014 0.000 2.402 47 S HA -0.166 4.304 4.470 0.000 0.000 0.229 47 S C 1.822 176.432 174.600 0.018 0.000 1.021 47 S CA 1.136 59.338 58.200 0.004 0.000 0.974 47 S CB -0.115 63.088 63.200 0.005 0.000 0.800 47 S HN 0.486 nan 8.310 nan 0.000 0.484 48 E N 0.483 120.684 120.200 0.001 0.000 2.274 48 E HA 0.018 4.368 4.350 0.000 0.000 0.194 48 E C 2.216 178.849 176.600 0.055 0.000 0.996 48 E CA 0.629 57.050 56.400 0.034 0.000 0.840 48 E CB -0.184 29.503 29.700 -0.023 0.000 0.772 48 E HN 0.613 nan 8.360 nan 0.000 0.491 49 A N 1.414 124.232 122.820 -0.003 0.000 1.902 49 A HA -0.011 4.309 4.320 0.000 0.000 0.217 49 A C 1.632 179.290 177.584 0.123 0.000 1.181 49 A CA 1.455 53.513 52.037 0.035 0.000 0.623 49 A CB -1.130 17.871 19.000 0.002 0.000 0.818 49 A HN 0.363 nan 8.150 nan 0.000 0.443 50 G N -1.409 107.451 108.800 0.100 0.000 2.578 50 G HA2 -0.252 3.708 3.960 0.000 0.000 0.275 50 G HA3 -0.252 3.708 3.960 0.000 0.000 0.275 50 G C 0.053 175.051 174.900 0.163 0.000 1.271 50 G CA 0.103 45.281 45.100 0.131 0.000 0.941 50 G HN 1.194 nan 8.290 nan 0.000 0.564 51 F N 2.486 122.463 119.950 0.045 0.000 2.571 51 F HA 0.476 5.003 4.527 0.000 0.000 0.390 51 F C 0.893 176.724 175.800 0.052 0.000 1.043 51 F CA 0.943 58.967 58.000 0.040 0.000 1.164 51 F CB 0.338 39.356 39.000 0.031 0.000 1.049 51 F HN 0.445 nan 8.300 nan 0.000 0.552 52 T N 7.932 122.532 114.554 0.076 0.000 2.841 52 T HA 0.443 4.793 4.350 0.000 0.000 0.285 52 T C -0.385 174.372 174.700 0.094 0.000 0.991 52 T CA -0.630 61.550 62.100 0.134 0.000 0.966 52 T CB 1.001 69.908 68.868 0.064 0.000 0.962 52 T HN 0.383 nan 8.240 nan 0.000 0.438 53 L N 3.536 124.872 121.223 0.189 0.000 2.281 53 L HA 0.333 4.673 4.340 0.000 0.000 0.285 53 L C 1.664 178.600 176.870 0.109 0.000 1.074 53 L CA -0.495 54.439 54.840 0.156 0.000 0.817 53 L CB 0.920 43.098 42.059 0.199 0.000 1.168 53 L HN 0.834 nan 8.230 nan 0.000 0.434 54 T N -2.190 112.417 114.554 0.088 0.000 3.086 54 T HA 0.041 4.391 4.350 0.000 0.000 0.250 54 T C 0.322 175.082 174.700 0.100 0.000 1.074 54 T CA 0.097 62.251 62.100 0.089 0.000 0.988 54 T CB -0.283 68.623 68.868 0.063 0.000 0.988 54 T HN 0.610 nan 8.240 nan 0.000 0.530 55 H N 0.704 119.775 119.070 0.001 0.000 3.162 55 H HA 0.483 5.039 4.556 0.000 0.000 0.309 55 H C -1.122 174.171 175.328 -0.058 0.000 1.156 55 H CA -0.469 55.552 56.048 -0.044 0.000 1.586 55 H CB 0.631 30.386 29.762 -0.011 0.000 1.740 55 H HN 0.056 nan 8.280 nan 0.000 0.525 56 E N 2.645 122.742 120.200 -0.171 0.000 2.458 56 E HA 0.333 4.684 4.350 0.000 0.000 0.278 56 E C -0.946 175.315 176.600 -0.565 0.000 1.004 56 E CA -0.925 55.393 56.400 -0.137 0.000 0.823 56 E CB 2.123 31.835 29.700 0.021 0.000 1.396 56 E HN 0.593 nan 8.360 nan 0.000 0.463 57 H N 0.497 119.537 119.070 -0.049 0.000 2.806 57 H HA 0.316 4.872 4.556 0.000 0.000 0.367 57 H C 0.998 176.290 175.328 -0.062 0.000 1.136 57 H CA -0.610 55.376 56.048 -0.104 0.000 1.178 57 H CB 1.872 31.516 29.762 -0.196 0.000 1.718 57 H HN 0.274 nan 8.280 nan 0.000 0.540 58 I N 0.444 121.092 120.570 0.130 0.000 2.193 58 I HA -0.108 4.062 4.170 0.000 0.000 0.240 58 I C 1.249 177.452 176.117 0.143 0.000 1.084 58 I CA 1.159 62.598 61.300 0.232 0.000 1.365 58 I CB -0.157 37.943 38.000 0.166 0.000 1.064 58 I HN 0.347 nan 8.210 nan 0.000 0.410 59 C N 1.340 120.655 119.300 0.025 0.000 2.551 59 C HA 0.755 5.215 4.460 0.000 0.000 0.332 59 C C -0.021 174.890 174.990 -0.131 0.000 1.139 59 C CA -0.872 58.107 59.018 -0.064 0.000 1.328 59 C CB 0.457 28.097 27.740 -0.168 0.000 1.903 59 C HN 0.433 nan 8.230 nan 0.000 0.459 60 A N 4.924 127.617 122.820 -0.211 0.000 2.279 60 A HA 0.693 5.013 4.320 0.000 0.000 0.306 60 A C 0.265 177.808 177.584 -0.068 0.000 1.300 60 A CA 0.241 52.073 52.037 -0.341 0.000 0.925 60 A CB 0.649 19.232 19.000 -0.696 0.000 1.152 60 A HN 1.107 nan 8.150 nan 0.000 0.544 61 S N 1.355 116.973 115.700 -0.137 0.000 3.923 61 S HA 0.840 5.310 4.470 0.000 0.000 0.280 61 S C -0.190 174.312 174.600 -0.164 0.000 1.070 61 S CA -0.096 58.061 58.200 -0.072 0.000 1.300 61 S CB 1.150 64.411 63.200 0.103 0.000 1.322 61 S HN 0.828 nan 8.310 nan 0.000 0.762 62 S N 0.542 116.177 115.700 -0.110 0.000 2.569 62 S HA 0.754 5.224 4.470 0.000 0.000 0.280 62 S C -0.767 173.795 174.600 -0.065 0.000 1.111 62 S CA -0.316 57.825 58.200 -0.098 0.000 0.887 62 S CB 1.453 64.594 63.200 -0.099 0.000 1.095 62 S HN 1.066 nan 8.310 nan 0.000 0.476 63 A N 0.783 123.466 122.820 -0.227 0.000 2.580 63 A HA 0.440 4.760 4.320 0.000 0.000 0.244 63 A C 1.577 179.110 177.584 -0.085 0.000 1.045 63 A CA 0.881 52.698 52.037 -0.366 0.000 0.761 63 A CB -1.327 17.154 19.000 -0.864 0.000 0.962 63 A HN 2.134 nan 8.150 nan 0.000 0.512 64 G N 1.557 110.348 108.800 -0.014 0.000 2.253 64 G HA2 -0.371 3.589 3.960 0.000 0.000 0.251 64 G HA3 -0.371 3.589 3.960 0.000 0.000 0.251 64 G C 0.878 175.859 174.900 0.136 0.000 0.998 64 G CA 0.998 46.137 45.100 0.065 0.000 0.621 64 G HN 1.311 nan 8.290 nan 0.000 0.524 65 F N 0.907 120.879 119.950 0.037 0.000 2.113 65 F HA 0.202 4.729 4.527 0.000 0.000 0.297 65 F C 2.436 178.359 175.800 0.204 0.000 1.103 65 F CA 2.169 60.236 58.000 0.112 0.000 1.248 65 F CB -0.198 38.838 39.000 0.060 0.000 0.999 65 F HN 0.229 nan 8.300 nan 0.000 0.475 66 L N 1.000 122.412 121.223 0.316 0.000 2.079 66 L HA -0.172 4.168 4.340 0.000 0.000 0.210 66 L C 2.334 179.276 176.870 0.120 0.000 1.081 66 L CA 1.739 56.719 54.840 0.233 0.000 0.752 66 L CB -0.746 41.351 42.059 0.064 0.000 0.896 66 L HN 0.022 nan 8.230 nan 0.000 0.433 67 R N -0.340 120.208 120.500 0.081 0.000 2.115 67 R HA 0.100 4.440 4.340 0.000 0.000 0.226 67 R C 2.094 178.421 176.300 0.044 0.000 1.100 67 R CA 1.116 57.252 56.100 0.059 0.000 0.980 67 R CB -0.901 29.430 30.300 0.052 0.000 0.875 67 R HN 0.505 nan 8.270 nan 0.000 0.445 68 A N -0.657 122.173 122.820 0.017 0.000 2.021 68 A HA -0.061 4.259 4.320 0.000 0.000 0.216 68 A C 0.578 178.166 177.584 0.007 0.000 1.163 68 A CA 0.492 52.520 52.037 -0.014 0.000 0.676 68 A CB -0.016 18.962 19.000 -0.038 0.000 0.818 68 A HN 0.427 nan 8.150 nan 0.000 0.453 69 W N 0.564 121.692 121.300 -0.287 0.000 1.177 69 W HA 0.349 5.009 4.660 0.000 0.000 0.309 69 W C -2.670 173.783 176.519 -0.109 0.000 0.863 69 W CA -1.982 55.180 57.345 -0.306 0.000 1.725 69 W CB 0.881 29.930 29.460 -0.685 0.000 1.770 69 W HN 0.128 nan 8.180 nan 0.000 0.479 70 P HA -0.160 nan 4.420 nan 0.000 0.221 70 P C 0.849 178.337 177.300 0.313 0.000 1.150 70 P CA 1.616 64.912 63.100 0.326 0.000 0.800 70 P CB 0.487 32.311 31.700 0.206 0.000 0.787 71 E N -0.748 119.616 120.200 0.274 0.000 2.333 71 E HA -0.135 4.215 4.350 0.000 0.000 0.198 71 E C 1.552 178.158 176.600 0.009 0.000 1.007 71 E CA 0.546 57.059 56.400 0.188 0.000 0.845 71 E CB -1.247 28.602 29.700 0.250 0.000 0.766 71 E HN 0.279 nan 8.360 nan 0.000 0.507 72 F N -0.428 119.271 119.950 -0.419 0.000 2.333 72 F HA -0.110 4.417 4.527 0.000 0.000 0.300 72 F C 0.777 176.196 175.800 -0.635 0.000 1.083 72 F CA 0.988 58.497 58.000 -0.819 0.000 1.395 72 F CB 0.149 38.324 39.000 -1.376 0.000 1.056 72 F HN -0.039 nan 8.300 nan 0.000 0.529 73 F N -0.166 119.784 119.950 -0.001 0.000 2.647 73 F HA 0.396 4.923 4.527 0.000 0.000 0.300 73 F C 1.558 177.343 175.800 -0.026 0.000 1.106 73 F CA 0.358 58.363 58.000 0.008 0.000 1.313 73 F CB 0.271 39.344 39.000 0.122 0.000 1.007 73 F HN 0.120 nan 8.300 nan 0.000 0.536 74 G N 0.695 109.522 108.800 0.044 0.000 4.526 74 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 74 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 74 G C 0.287 175.244 174.900 0.096 0.000 1.428 74 G CA 0.199 45.331 45.100 0.053 0.000 0.928 74 G HN 0.833 nan 8.290 nan 0.000 0.639 75 S N -1.324 114.457 115.700 0.135 0.000 2.611 75 S HA 0.683 5.153 4.470 0.000 0.000 0.268 75 S C 0.359 175.039 174.600 0.133 0.000 1.156 75 S CA 0.591 58.869 58.200 0.129 0.000 0.817 75 S CB 1.750 64.999 63.200 0.081 0.000 1.122 75 S HN 0.932 nan 8.310 nan 0.000 0.466 76 R N 1.032 121.596 120.500 0.106 0.000 2.096 76 R HA -0.062 4.278 4.340 0.000 0.000 0.235 76 R C 2.082 178.401 176.300 0.031 0.000 1.127 76 R CA 1.763 57.898 56.100 0.058 0.000 0.968 76 R CB -0.417 29.909 30.300 0.044 0.000 0.861 76 R HN 0.762 nan 8.270 nan 0.000 0.440 77 K N 0.002 120.424 120.400 0.035 0.000 2.032 77 K HA -0.147 4.173 4.320 0.000 0.000 0.209 77 K C 1.918 178.528 176.600 0.016 0.000 1.048 77 K CA 1.580 57.879 56.287 0.019 0.000 0.927 77 K CB -0.203 32.309 32.500 0.021 0.000 0.712 77 K HN 0.261 nan 8.250 nan 0.000 0.441 78 A N 1.208 124.049 122.820 0.036 0.000 1.933 78 A HA -0.148 4.172 4.320 0.000 0.000 0.218 78 A C 2.039 179.644 177.584 0.035 0.000 1.175 78 A CA 1.379 53.439 52.037 0.037 0.000 0.628 78 A CB -0.555 18.479 19.000 0.057 0.000 0.814 78 A HN 0.413 nan 8.150 nan 0.000 0.444 79 L N -0.304 120.946 121.223 0.045 0.000 2.027 79 L HA 0.012 4.352 4.340 0.000 0.000 0.206 79 L C 2.659 179.509 176.870 -0.033 0.000 1.074 79 L CA 2.198 57.052 54.840 0.023 0.000 0.745 79 L CB -0.854 41.183 42.059 -0.035 0.000 0.898 79 L HN 0.316 nan 8.230 nan 0.000 0.433 80 A N -0.632 122.164 122.820 -0.040 0.000 1.883 80 A HA -0.272 4.048 4.320 0.000 0.000 0.217 80 A C 2.188 179.716 177.584 -0.092 0.000 1.186 80 A CA 2.065 54.064 52.037 -0.064 0.000 0.624 80 A CB -0.769 18.207 19.000 -0.041 0.000 0.822 80 A HN 0.629 nan 8.150 nan 0.000 0.444 81 E N -0.667 119.494 120.200 -0.064 0.000 2.077 81 E HA -0.219 4.131 4.350 0.000 0.000 0.193 81 E C 2.134 178.665 176.600 -0.114 0.000 0.989 81 E CA 1.472 57.829 56.400 -0.072 0.000 0.800 81 E CB -0.127 29.551 29.700 -0.036 0.000 0.746 81 E HN 0.689 nan 8.360 nan 0.000 0.452 82 K N 0.683 121.019 120.400 -0.106 0.000 2.026 82 K HA -0.140 4.180 4.320 0.000 0.000 0.208 82 K C 2.120 178.455 176.600 -0.441 0.000 1.048 82 K CA 1.241 57.449 56.287 -0.132 0.000 0.929 82 K CB -0.107 32.396 32.500 0.005 0.000 0.713 82 K HN 0.085 nan 8.250 nan 0.000 0.439 83 A N 0.665 123.135 122.820 -0.583 0.000 1.898 83 A HA -0.088 4.232 4.320 0.000 0.000 0.216 83 A C 2.234 179.376 177.584 -0.737 0.000 1.181 83 A CA 1.551 52.873 52.037 -1.192 0.000 0.620 83 A CB -0.594 18.108 19.000 -0.498 0.000 0.819 83 A HN 0.181 nan 8.150 nan 0.000 0.442 84 V N 0.140 119.837 119.914 -0.362 0.000 2.343 84 V HA -0.279 3.842 4.120 0.000 0.000 0.247 84 V C 2.634 178.612 176.094 -0.193 0.000 1.051 84 V CA 2.221 64.392 62.300 -0.215 0.000 1.036 84 V CB -0.845 30.901 31.823 -0.129 0.000 0.654 84 V HN 0.524 nan 8.190 nan 0.000 0.451 85 R N 0.129 120.515 120.500 -0.189 0.000 2.083 85 R HA -0.142 4.199 4.340 0.000 0.000 0.237 85 R C 2.487 178.724 176.300 -0.103 0.000 1.137 85 R CA 1.631 57.661 56.100 -0.118 0.000 0.951 85 R CB -0.929 29.323 30.300 -0.080 0.000 0.851 85 R HN 0.600 nan 8.270 nan 0.000 0.434 86 G N 1.153 109.832 108.800 -0.201 0.000 2.421 86 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 86 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 86 G C 1.469 176.412 174.900 0.071 0.000 1.171 86 G CA 0.462 45.572 45.100 0.018 0.000 0.775 86 G HN 0.126 nan 8.290 nan 0.000 0.543 87 L N -0.279 120.916 121.223 -0.047 0.000 2.083 87 L HA -0.024 4.316 4.340 0.000 0.000 0.209 87 L C 3.156 180.025 176.870 -0.002 0.000 1.083 87 L CA 0.895 55.756 54.840 0.035 0.000 0.752 87 L CB -0.307 41.748 42.059 -0.008 0.000 0.899 87 L HN 0.137 nan 8.230 nan 0.000 0.433 88 R N -0.230 120.246 120.500 -0.040 0.000 2.096 88 R HA -0.131 4.209 4.340 0.000 0.000 0.235 88 R C 2.429 178.712 176.300 -0.029 0.000 1.127 88 R CA 1.237 57.314 56.100 -0.038 0.000 0.968 88 R CB -0.231 30.041 30.300 -0.047 0.000 0.861 88 R HN 0.343 nan 8.270 nan 0.000 0.440 89 R N -0.004 120.488 120.500 -0.014 0.000 2.115 89 R HA -0.018 4.322 4.340 0.000 0.000 0.230 89 R C 2.271 178.555 176.300 -0.025 0.000 1.111 89 R CA 1.154 57.245 56.100 -0.015 0.000 0.976 89 R CB -0.198 30.102 30.300 0.001 0.000 0.870 89 R HN 0.191 nan 8.270 nan 0.000 0.445 90 A N 1.169 123.988 122.820 -0.001 0.000 1.898 90 A HA -0.166 4.155 4.320 0.000 0.000 0.216 90 A C 2.115 179.657 177.584 -0.070 0.000 1.181 90 A CA 1.153 53.177 52.037 -0.022 0.000 0.620 90 A CB -0.426 18.602 19.000 0.048 0.000 0.819 90 A HN 0.205 nan 8.150 nan 0.000 0.442 91 R N -0.256 120.216 120.500 -0.047 0.000 2.083 91 R HA -0.162 4.178 4.340 0.000 0.000 0.237 91 R C 2.299 178.549 176.300 -0.083 0.000 1.137 91 R CA 1.617 57.678 56.100 -0.064 0.000 0.951 91 R CB -0.462 29.808 30.300 -0.050 0.000 0.851 91 R HN 0.435 nan 8.270 nan 0.000 0.434 92 A N 0.674 123.452 122.820 -0.070 0.000 1.917 92 A HA -0.146 4.174 4.320 0.000 0.000 0.219 92 A C 2.236 179.762 177.584 -0.097 0.000 1.182 92 A CA 1.853 53.848 52.037 -0.071 0.000 0.633 92 A CB -0.775 18.192 19.000 -0.054 0.000 0.819 92 A HN 0.549 nan 8.150 nan 0.000 0.448 93 A N -2.216 120.530 122.820 -0.124 0.000 2.235 93 A HA 0.398 4.718 4.320 0.000 0.000 0.208 93 A C 1.736 179.155 177.584 -0.275 0.000 1.172 93 A CA 1.325 53.258 52.037 -0.174 0.000 0.786 93 A CB -0.856 18.037 19.000 -0.178 0.000 0.804 93 A HN 1.922 nan 8.150 nan 0.000 0.479 94 G N -2.225 106.418 108.800 -0.261 0.000 2.192 94 G HA2 -0.166 3.795 3.960 0.000 0.000 0.193 94 G HA3 -0.166 3.795 3.960 0.000 0.000 0.193 94 G C 0.122 174.764 174.900 -0.430 0.000 0.999 94 G CA -0.088 44.814 45.100 -0.329 0.000 0.659 94 G HN 0.672 nan 8.290 nan 0.000 0.503 95 V N 2.453 122.140 119.914 -0.377 0.000 2.479 95 V HA 0.328 4.448 4.120 0.000 0.000 0.281 95 V C 1.557 177.655 176.094 0.007 0.000 1.031 95 V CA 0.098 62.302 62.300 -0.159 0.000 1.038 95 V CB 1.245 33.040 31.823 -0.046 0.000 0.981 95 V HN 0.332 nan 8.190 nan 0.000 0.478 96 R N 2.358 122.936 120.500 0.130 0.000 2.225 96 R HA 0.228 4.568 4.340 0.000 0.000 0.194 96 R C 0.244 176.636 176.300 0.153 0.000 0.957 96 R CA 0.379 56.548 56.100 0.115 0.000 1.042 96 R CB 0.558 30.956 30.300 0.163 0.000 1.004 96 R HN 0.663 nan 8.270 nan 0.000 0.509 97 T N 1.792 116.467 114.554 0.201 0.000 2.956 97 T HA 0.546 4.896 4.350 0.000 0.000 0.312 97 T C -0.376 174.425 174.700 0.169 0.000 1.151 97 T CA -0.652 61.570 62.100 0.204 0.000 1.024 97 T CB 2.322 71.309 68.868 0.199 0.000 1.140 97 T HN 0.156 nan 8.240 nan 0.000 0.473 98 I N -0.745 119.907 120.570 0.137 0.000 2.740 98 I HA 0.904 5.074 4.170 0.000 0.000 0.303 98 I C -1.160 174.998 176.117 0.068 0.000 1.044 98 I CA -1.290 60.077 61.300 0.111 0.000 1.064 98 I CB 1.925 39.992 38.000 0.113 0.000 1.249 98 I HN 0.287 nan 8.210 nan 0.000 0.433 99 V N 3.697 123.633 119.914 0.036 0.000 2.328 99 V HA 0.249 4.369 4.120 0.000 0.000 0.278 99 V C -0.415 175.625 176.094 -0.090 0.000 1.021 99 V CA -0.255 62.038 62.300 -0.011 0.000 0.838 99 V CB 1.024 32.850 31.823 0.005 0.000 0.999 99 V HN 0.735 nan 8.190 nan 0.000 0.447 100 D N 4.368 124.711 120.400 -0.095 0.000 2.365 100 D HA 0.136 4.776 4.640 0.000 0.000 0.237 100 D C 0.743 176.914 176.300 -0.216 0.000 1.190 100 D CA -0.241 53.659 54.000 -0.166 0.000 0.867 100 D CB 1.833 42.591 40.800 -0.070 0.000 1.050 100 D HN 0.452 nan 8.370 nan 0.000 0.491 101 V N 1.530 121.198 119.914 -0.410 0.000 3.415 101 V HA 0.231 4.351 4.120 0.000 0.000 0.325 101 V C 0.448 176.421 176.094 -0.202 0.000 1.313 101 V CA -0.576 61.515 62.300 -0.349 0.000 1.228 101 V CB -0.801 30.694 31.823 -0.548 0.000 1.131 101 V HN 0.277 nan 8.190 nan 0.000 0.433 102 S N 2.739 118.380 115.700 -0.098 0.000 2.510 102 S HA 0.407 4.877 4.470 0.000 0.000 0.279 102 S C 0.849 175.430 174.600 -0.032 0.000 1.284 102 S CA 0.215 58.404 58.200 -0.019 0.000 1.059 102 S CB 0.734 63.944 63.200 0.016 0.000 0.901 102 S HN 0.871 nan 8.310 nan 0.000 0.491 103 T N 0.607 115.147 114.554 -0.022 0.000 2.824 103 T HA 0.374 4.725 4.350 0.000 0.000 0.277 103 T C 0.985 175.782 174.700 0.161 0.000 0.975 103 T CA -0.803 61.356 62.100 0.098 0.000 0.966 103 T CB 0.145 69.118 68.868 0.174 0.000 1.054 103 T HN 0.383 nan 8.240 nan 0.000 0.533 104 F N 2.083 122.132 119.950 0.165 0.000 2.063 104 F HA -0.266 4.261 4.527 0.000 0.000 0.298 104 F C 2.078 177.964 175.800 0.142 0.000 1.105 104 F CA 2.622 60.742 58.000 0.199 0.000 1.215 104 F CB -0.453 38.753 39.000 0.343 0.000 0.972 104 F HN 0.768 nan 8.300 nan 0.000 0.483 105 D N -0.098 120.394 120.400 0.154 0.000 2.349 105 D HA -0.107 4.533 4.640 0.000 0.000 0.224 105 D C 1.788 178.059 176.300 -0.048 0.000 1.029 105 D CA 0.748 54.754 54.000 0.010 0.000 0.879 105 D CB -0.835 40.129 40.800 0.274 0.000 0.906 105 D HN 0.494 nan 8.370 nan 0.000 0.528 106 I N 0.382 120.856 120.570 -0.159 0.000 3.735 106 I HA 0.138 4.308 4.170 0.000 0.000 0.310 106 I C 1.389 177.360 176.117 -0.243 0.000 1.270 106 I CA 0.330 61.394 61.300 -0.393 0.000 1.207 106 I CB -0.166 37.476 38.000 -0.596 0.000 1.013 106 I HN 0.134 nan 8.210 nan 0.000 0.452 107 G N 2.310 110.996 108.800 -0.189 0.000 2.176 107 G HA2 -0.335 3.625 3.960 0.000 0.000 0.252 107 G HA3 -0.335 3.625 3.960 0.000 0.000 0.252 107 G C 0.543 175.397 174.900 -0.077 0.000 1.024 107 G CA -0.014 45.006 45.100 -0.134 0.000 0.755 107 G HN 0.510 nan 8.290 nan 0.000 0.507 108 R N 0.534 121.000 120.500 -0.058 0.000 2.494 108 R HA 0.121 4.461 4.340 0.000 0.000 0.291 108 R C -1.004 175.305 176.300 0.015 0.000 0.953 108 R CA 0.735 56.830 56.100 -0.009 0.000 1.098 108 R CB 0.235 30.553 30.300 0.030 0.000 0.911 108 R HN 0.143 nan 8.270 nan 0.000 0.407 109 D N 5.131 125.537 120.400 0.009 0.000 2.446 109 D HA 0.039 4.679 4.640 0.000 0.000 0.251 109 D C 0.701 177.016 176.300 0.025 0.000 1.137 109 D CA -0.353 53.660 54.000 0.022 0.000 0.890 109 D CB 1.641 42.442 40.800 0.003 0.000 1.071 109 D HN 0.374 nan 8.370 nan 0.000 0.528 110 V N 3.434 123.373 119.914 0.041 0.000 2.594 110 V HA -0.185 3.935 4.120 0.000 0.000 0.253 110 V C 1.872 177.984 176.094 0.029 0.000 1.069 110 V CA 2.018 64.339 62.300 0.036 0.000 1.082 110 V CB -0.044 31.806 31.823 0.045 0.000 0.680 110 V HN 0.493 nan 8.190 nan 0.000 0.469 111 S N -0.011 115.708 115.700 0.031 0.000 2.382 111 S HA -0.163 4.307 4.470 0.000 0.000 0.228 111 S C 1.712 176.321 174.600 0.015 0.000 1.027 111 S CA 1.761 59.976 58.200 0.025 0.000 0.991 111 S CB -0.344 62.873 63.200 0.028 0.000 0.823 111 S HN 0.548 nan 8.310 nan 0.000 0.469 112 L N 1.367 122.596 121.223 0.009 0.000 2.056 112 L HA 0.036 4.376 4.340 0.000 0.000 0.207 112 L C 1.823 178.695 176.870 0.002 0.000 1.078 112 L CA 1.422 56.260 54.840 -0.003 0.000 0.749 112 L CB -0.662 41.386 42.059 -0.018 0.000 0.901 112 L HN 0.130 nan 8.230 nan 0.000 0.433 113 L N 0.201 121.431 121.223 0.011 0.000 2.013 113 L HA -0.207 4.133 4.340 0.000 0.000 0.212 113 L C 2.728 179.609 176.870 0.018 0.000 1.073 113 L CA 2.179 57.031 54.840 0.019 0.000 0.753 113 L CB -1.626 40.446 42.059 0.022 0.000 0.890 113 L HN 0.370 nan 8.230 nan 0.000 0.432 114 A N -1.017 121.813 122.820 0.018 0.000 1.877 114 A HA -0.261 4.059 4.320 0.000 0.000 0.216 114 A C 2.357 179.947 177.584 0.010 0.000 1.186 114 A CA 1.756 53.803 52.037 0.018 0.000 0.620 114 A CB -0.638 18.373 19.000 0.019 0.000 0.822 114 A HN 0.513 nan 8.150 nan 0.000 0.443 115 E N 0.147 120.350 120.200 0.005 0.000 2.058 115 E HA -0.180 4.170 4.350 0.000 0.000 0.194 115 E C 1.967 178.559 176.600 -0.013 0.000 0.997 115 E CA 2.242 58.639 56.400 -0.004 0.000 0.801 115 E CB -0.228 29.468 29.700 -0.006 0.000 0.746 115 E HN 0.551 nan 8.360 nan 0.000 0.450 116 V N -1.308 118.597 119.914 -0.016 0.000 2.591 116 V HA -0.100 4.020 4.120 0.000 0.000 0.249 116 V C 2.353 178.433 176.094 -0.022 0.000 1.053 116 V CA 1.700 63.980 62.300 -0.032 0.000 1.068 116 V CB -0.421 31.374 31.823 -0.047 0.000 0.689 116 V HN 0.224 nan 8.190 nan 0.000 0.462 117 S N 0.900 116.598 115.700 -0.003 0.000 2.353 117 S HA -0.255 4.215 4.470 0.000 0.000 0.222 117 S C 2.263 176.854 174.600 -0.015 0.000 1.035 117 S CA 2.209 60.410 58.200 0.002 0.000 1.025 117 S CB -0.400 62.815 63.200 0.025 0.000 0.902 117 S HN 0.699 nan 8.310 nan 0.000 0.440 118 R N 0.614 121.109 120.500 -0.008 0.000 2.073 118 R HA -0.014 4.327 4.340 0.000 0.000 0.234 118 R C 2.677 178.963 176.300 -0.024 0.000 1.134 118 R CA 1.367 57.460 56.100 -0.013 0.000 0.952 118 R CB -0.649 29.649 30.300 -0.004 0.000 0.850 118 R HN 0.518 nan 8.270 nan 0.000 0.433 119 A N 1.033 123.837 122.820 -0.027 0.000 1.930 119 A HA -0.031 4.289 4.320 0.000 0.000 0.217 119 A C 2.223 179.781 177.584 -0.043 0.000 1.175 119 A CA 1.608 53.625 52.037 -0.034 0.000 0.627 119 A CB -0.373 18.605 19.000 -0.037 0.000 0.815 119 A HN 0.393 nan 8.150 nan 0.000 0.443 120 A N -1.563 121.228 122.820 -0.048 0.000 2.178 120 A HA 0.285 4.605 4.320 0.000 0.000 0.211 120 A C 0.839 178.388 177.584 -0.058 0.000 1.157 120 A CA 1.145 53.149 52.037 -0.054 0.000 0.780 120 A CB -0.207 18.759 19.000 -0.057 0.000 0.828 120 A HN 0.588 nan 8.150 nan 0.000 0.476 121 D N -1.198 119.164 120.400 -0.064 0.000 2.699 121 D HA -0.124 4.516 4.640 0.000 0.000 0.239 121 D C -0.769 175.444 176.300 -0.145 0.000 1.136 121 D CA 0.876 54.819 54.000 -0.095 0.000 0.668 121 D CB -1.654 39.096 40.800 -0.084 0.000 1.060 121 D HN 0.207 nan 8.370 nan 0.000 0.429 122 V N 2.302 122.144 119.914 -0.120 0.000 2.604 122 V HA 0.362 4.482 4.120 0.000 0.000 0.305 122 V C 0.494 176.535 176.094 -0.088 0.000 1.043 122 V CA -0.964 61.264 62.300 -0.120 0.000 0.888 122 V CB 1.920 33.730 31.823 -0.022 0.000 0.995 122 V HN 0.231 nan 8.190 nan 0.000 0.429 123 H N 4.547 123.635 119.070 0.030 0.000 2.848 123 H HA 0.455 5.012 4.556 0.000 0.000 0.341 123 H C -0.420 174.926 175.328 0.030 0.000 1.060 123 H CA 0.336 56.399 56.048 0.026 0.000 1.444 123 H CB 0.966 30.744 29.762 0.026 0.000 1.446 123 H HN 0.430 nan 8.280 nan 0.000 0.583 124 I N 3.025 123.684 120.570 0.150 0.000 2.499 124 I HA 0.122 4.292 4.170 0.000 0.000 0.288 124 I C -0.308 175.839 176.117 0.050 0.000 1.048 124 I CA -0.840 60.511 61.300 0.085 0.000 1.062 124 I CB 2.186 40.222 38.000 0.061 0.000 1.238 124 I HN 0.124 nan 8.210 nan 0.000 0.426 125 V N 5.372 125.301 119.914 0.025 0.000 2.407 125 V HA 0.572 4.692 4.120 0.000 0.000 0.278 125 V C 0.639 176.717 176.094 -0.027 0.000 1.037 125 V CA -0.406 61.888 62.300 -0.010 0.000 0.900 125 V CB 1.354 33.162 31.823 -0.024 0.000 0.983 125 V HN 0.843 nan 8.190 nan 0.000 0.459 126 A N 4.274 127.075 122.820 -0.032 0.000 2.264 126 A HA 0.917 5.237 4.320 0.000 0.000 0.304 126 A C 0.199 177.745 177.584 -0.063 0.000 1.100 126 A CA -0.051 51.963 52.037 -0.038 0.000 0.839 126 A CB 1.002 19.990 19.000 -0.019 0.000 1.121 126 A HN 1.257 nan 8.150 nan 0.000 0.496 127 A N -0.024 122.757 122.820 -0.064 0.000 2.356 127 A HA 0.786 5.106 4.320 0.000 0.000 0.323 127 A C 0.126 177.661 177.584 -0.081 0.000 1.119 127 A CA -0.010 51.974 52.037 -0.089 0.000 0.790 127 A CB 1.346 20.287 19.000 -0.099 0.000 1.273 127 A HN 1.094 nan 8.150 nan 0.000 0.452 128 T N -0.839 113.629 114.554 -0.144 0.000 2.819 128 T HA 0.786 5.136 4.350 0.000 0.000 0.271 128 T C 0.470 174.993 174.700 -0.294 0.000 0.986 128 T CA 0.933 62.919 62.100 -0.189 0.000 0.989 128 T CB 0.922 69.629 68.868 -0.268 0.000 1.396 128 T HN 2.665 nan 8.240 nan 0.000 0.597 129 G N -0.315 108.141 108.800 -0.574 0.000 2.549 129 G HA2 0.083 4.043 3.960 0.000 0.000 0.404 129 G HA3 0.083 4.043 3.960 0.000 0.000 0.404 129 G C -1.783 173.159 174.900 0.070 0.000 1.292 129 G CA -0.369 44.293 45.100 -0.730 0.000 0.935 129 G HN 0.878 nan 8.290 nan 0.000 0.512 130 L N -1.334 120.019 121.223 0.217 0.000 2.455 130 L HA 0.637 4.977 4.340 0.000 0.000 0.264 130 L C -0.002 177.102 176.870 0.390 0.000 0.968 130 L CA -0.747 54.345 54.840 0.420 0.000 0.827 130 L CB 2.227 44.620 42.059 0.555 0.000 1.317 130 L HN 0.852 nan 8.230 nan 0.000 0.407 131 W N 2.593 123.985 121.300 0.153 0.000 2.090 131 W HA 0.366 5.026 4.660 -0.000 0.000 0.609 131 W C 0.698 177.287 176.519 0.116 0.000 1.671 131 W CA -0.178 57.201 57.345 0.057 0.000 1.756 131 W CB 0.357 29.749 29.460 -0.114 0.000 2.998 131 W HN 0.339 nan 8.180 nan 0.000 0.761 132 F N 0.814 120.526 119.950 -0.396 0.000 2.668 132 F HA 0.324 4.851 4.527 0.000 0.000 0.297 132 F C 0.135 175.797 175.800 -0.229 0.000 1.124 132 F CA -0.477 57.286 58.000 -0.396 0.000 1.353 132 F CB -0.463 38.170 39.000 -0.612 0.000 0.992 132 F HN 0.038 nan 8.300 nan 0.000 0.524 133 D N 2.285 122.680 120.400 -0.009 0.000 2.957 133 D HA 0.241 4.881 4.640 0.000 0.000 0.352 133 D C -2.758 173.648 176.300 0.177 0.000 1.352 133 D CA -2.084 51.979 54.000 0.105 0.000 0.831 133 D CB 0.566 41.456 40.800 0.149 0.000 1.147 133 D HN 0.056 nan 8.370 nan 0.000 0.467 134 P HA 0.217 nan 4.420 nan 0.000 0.271 134 P C -2.513 174.840 177.300 0.089 0.000 1.216 134 P CA -1.016 62.209 63.100 0.208 0.000 0.771 134 P CB 0.942 32.780 31.700 0.231 0.000 0.864 135 P HA 0.157 nan 4.420 nan 0.000 0.275 135 P C 1.304 178.594 177.300 -0.016 0.000 1.266 135 P CA -0.415 62.725 63.100 0.067 0.000 0.793 135 P CB 1.099 32.880 31.700 0.135 0.000 1.074 136 L N 0.060 121.266 121.223 -0.028 0.000 2.079 136 L HA -0.199 4.141 4.340 0.000 0.000 0.210 136 L C 2.535 179.355 176.870 -0.084 0.000 1.081 136 L CA 1.849 56.648 54.840 -0.070 0.000 0.752 136 L CB -0.816 41.218 42.059 -0.041 0.000 0.896 136 L HN 0.383 nan 8.230 nan 0.000 0.433 137 S N -1.135 114.536 115.700 -0.048 0.000 2.447 137 S HA -0.062 4.409 4.470 0.000 0.000 0.233 137 S C 1.886 176.420 174.600 -0.109 0.000 1.006 137 S CA 0.915 59.075 58.200 -0.067 0.000 0.957 137 S CB 0.019 63.191 63.200 -0.047 0.000 0.773 137 S HN 0.285 nan 8.310 nan 0.000 0.507 138 M N 0.894 120.432 119.600 -0.102 0.000 2.299 138 M HA 0.163 4.643 4.480 0.000 0.000 0.264 138 M C 1.982 178.154 176.300 -0.214 0.000 1.095 138 M CA 1.013 56.259 55.300 -0.091 0.000 1.165 138 M CB -0.983 31.639 32.600 0.036 0.000 1.349 138 M HN 0.190 nan 8.290 nan 0.000 0.446 139 R N 0.493 120.696 120.500 -0.494 0.000 2.159 139 R HA -0.049 4.291 4.340 0.000 0.000 0.237 139 R C 1.765 177.735 176.300 -0.551 0.000 1.131 139 R CA 0.946 56.408 56.100 -1.064 0.000 0.982 139 R CB -0.412 29.518 30.300 -0.616 0.000 0.868 139 R HN 0.368 nan 8.270 nan 0.000 0.453 140 L N 0.600 121.685 121.223 -0.231 0.000 2.592 140 L HA 0.092 4.432 4.340 0.000 0.000 0.227 140 L C 0.551 177.420 176.870 -0.001 0.000 1.127 140 L CA -0.051 54.737 54.840 -0.086 0.000 0.884 140 L CB -0.067 41.951 42.059 -0.068 0.000 1.065 140 L HN -0.030 nan 8.230 nan 0.000 0.457 141 R N 0.743 121.276 120.500 0.056 0.000 2.528 141 R HA 0.295 4.635 4.340 0.000 0.000 0.271 141 R C 0.485 176.864 176.300 0.132 0.000 1.056 141 R CA -0.103 56.047 56.100 0.082 0.000 1.117 141 R CB 1.155 31.490 30.300 0.058 0.000 1.085 141 R HN 0.080 nan 8.270 nan 0.000 0.530 142 S N -0.566 115.171 115.700 0.061 0.000 2.645 142 S HA 0.061 4.531 4.470 0.000 0.000 0.266 142 S C 1.280 175.890 174.600 0.018 0.000 1.258 142 S CA -0.749 57.479 58.200 0.046 0.000 0.990 142 S CB 1.169 64.383 63.200 0.023 0.000 0.967 142 S HN 0.406 nan 8.310 nan 0.000 0.556 143 V N 1.032 120.948 119.914 0.004 0.000 2.392 143 V HA -0.161 3.959 4.120 0.000 0.000 0.249 143 V C 2.264 178.336 176.094 -0.036 0.000 1.059 143 V CA 2.467 64.751 62.300 -0.026 0.000 1.051 143 V CB -1.133 30.685 31.823 -0.008 0.000 0.658 143 V HN 0.937 nan 8.190 nan 0.000 0.455 144 E N 0.096 120.286 120.200 -0.016 0.000 2.047 144 E HA -0.189 4.161 4.350 0.000 0.000 0.191 144 E C 2.177 178.760 176.600 -0.028 0.000 0.987 144 E CA 1.756 58.148 56.400 -0.014 0.000 0.799 144 E CB -0.225 29.474 29.700 -0.000 0.000 0.752 144 E HN 0.727 nan 8.360 nan 0.000 0.449 145 E N 0.354 120.538 120.200 -0.027 0.000 2.031 145 E HA -0.168 4.182 4.350 0.000 0.000 0.193 145 E C 2.147 178.702 176.600 -0.075 0.000 0.994 145 E CA 0.917 57.298 56.400 -0.031 0.000 0.800 145 E CB -0.181 29.506 29.700 -0.023 0.000 0.752 145 E HN 0.195 nan 8.360 nan 0.000 0.447 146 L N 0.794 121.934 121.223 -0.139 0.000 2.079 146 L HA -0.209 4.131 4.340 0.000 0.000 0.210 146 L C 2.582 179.115 176.870 -0.561 0.000 1.081 146 L CA 1.265 55.887 54.840 -0.363 0.000 0.752 146 L CB -0.706 41.106 42.059 -0.411 0.000 0.896 146 L HN 0.203 nan 8.230 nan 0.000 0.433 147 T N -1.265 113.119 114.554 -0.283 0.000 2.720 147 T HA -0.198 4.153 4.350 0.000 0.000 0.268 147 T C 1.929 176.589 174.700 -0.067 0.000 1.037 147 T CA 1.059 63.072 62.100 -0.144 0.000 1.144 147 T CB -0.128 68.721 68.868 -0.031 0.000 0.864 147 T HN 0.293 nan 8.240 nan 0.000 0.444 148 Q N 0.061 119.842 119.800 -0.032 0.000 2.167 148 Q HA -0.000 4.340 4.340 0.000 0.000 0.202 148 Q C 2.049 178.100 176.000 0.085 0.000 0.970 148 Q CA 1.029 56.856 55.803 0.040 0.000 0.855 148 Q CB -0.547 28.222 28.738 0.052 0.000 0.911 148 Q HN 0.598 nan 8.270 nan 0.000 0.438 149 F N 0.641 120.529 119.950 -0.104 0.000 2.163 149 F HA -0.155 4.372 4.527 0.000 0.000 0.297 149 F C 1.686 177.554 175.800 0.113 0.000 1.094 149 F CA 0.780 58.752 58.000 -0.046 0.000 1.290 149 F CB -0.291 38.626 39.000 -0.138 0.000 1.017 149 F HN -0.106 nan 8.300 nan 0.000 0.483 150 F N 0.866 120.699 119.950 -0.195 0.000 2.095 150 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 150 F C 2.389 178.049 175.800 -0.232 0.000 1.104 150 F CA 1.069 58.902 58.000 -0.278 0.000 1.232 150 F CB -1.671 37.271 39.000 -0.097 0.000 0.987 150 F HN 0.010 nan 8.300 nan 0.000 0.475 151 L N -0.441 120.807 121.223 0.042 0.000 2.079 151 L HA -0.214 4.126 4.340 0.000 0.000 0.210 151 L C 2.726 179.527 176.870 -0.114 0.000 1.081 151 L CA 1.337 56.146 54.840 -0.053 0.000 0.752 151 L CB -0.637 41.406 42.059 -0.026 0.000 0.896 151 L HN 0.089 nan 8.230 nan 0.000 0.433 152 R N 0.720 121.215 120.500 -0.007 0.000 2.096 152 R HA -0.211 4.129 4.340 0.000 0.000 0.240 152 R C 2.009 178.296 176.300 -0.021 0.000 1.139 152 R CA 1.993 58.160 56.100 0.111 0.000 0.952 152 R CB -0.175 30.216 30.300 0.152 0.000 0.854 152 R HN 0.458 nan 8.270 nan 0.000 0.436 153 E N -0.192 119.914 120.200 -0.157 0.000 2.208 153 E HA -0.122 4.228 4.350 0.000 0.000 0.193 153 E C 2.042 178.565 176.600 -0.128 0.000 0.988 153 E CA 0.992 57.301 56.400 -0.152 0.000 0.828 153 E CB 0.040 29.577 29.700 -0.271 0.000 0.763 153 E HN 0.461 nan 8.360 nan 0.000 0.478 154 I N 0.744 121.220 120.570 -0.156 0.000 2.400 154 I HA -0.211 3.959 4.170 0.000 0.000 0.248 154 I C 2.280 178.280 176.117 -0.196 0.000 1.109 154 I CA 1.047 62.251 61.300 -0.160 0.000 1.425 154 I CB 0.059 37.965 38.000 -0.157 0.000 1.094 154 I HN 0.007 nan 8.210 nan 0.000 0.425 155 Q N -0.963 118.642 119.800 -0.326 0.000 2.324 155 Q HA 0.026 4.366 4.340 0.000 0.000 0.207 155 Q C 1.597 177.326 176.000 -0.451 0.000 0.928 155 Q CA 1.011 56.511 55.803 -0.505 0.000 0.890 155 Q CB 0.275 28.491 28.738 -0.870 0.000 1.001 155 Q HN 0.532 nan 8.270 nan 0.000 0.517 156 Y N -0.466 119.821 120.300 -0.021 0.000 2.506 156 Y HA 0.396 4.946 4.550 -0.000 0.000 0.287 156 Y C 1.034 176.929 175.900 -0.007 0.000 1.147 156 Y CA 0.049 58.143 58.100 -0.010 0.000 1.241 156 Y CB 1.177 39.636 38.460 -0.002 0.000 1.279 156 Y HN 0.082 nan 8.280 nan 0.000 0.527 157 G N 0.412 109.284 108.800 0.119 0.000 2.321 157 G HA2 0.107 4.067 3.960 0.000 0.000 0.339 157 G HA3 0.107 4.067 3.960 0.000 0.000 0.339 157 G C -1.682 173.259 174.900 0.069 0.000 1.518 157 G CA -1.156 43.986 45.100 0.069 0.000 0.994 157 G HN 0.015 nan 8.290 nan 0.000 0.668 158 I N 2.093 122.695 120.570 0.053 0.000 2.416 158 I HA 0.343 4.513 4.170 0.000 0.000 0.288 158 I C 1.118 177.296 176.117 0.103 0.000 1.051 158 I CA 0.397 61.741 61.300 0.073 0.000 1.375 158 I CB 0.853 38.891 38.000 0.064 0.000 1.407 158 I HN 0.966 nan 8.210 nan 0.000 0.516 159 E N 3.519 123.802 120.200 0.139 0.000 3.259 159 E HA -0.323 4.027 4.350 0.000 0.000 0.332 159 E C -0.040 176.620 176.600 0.099 0.000 1.477 159 E CA 1.678 58.158 56.400 0.134 0.000 1.742 159 E CB -0.500 29.278 29.700 0.130 0.000 1.842 159 E HN 0.917 nan 8.360 nan 0.000 0.499 160 D N 0.162 120.610 120.400 0.080 0.000 2.501 160 D HA 0.051 4.691 4.640 0.000 0.000 0.226 160 D C 0.951 177.284 176.300 0.054 0.000 1.198 160 D CA 0.901 54.938 54.000 0.062 0.000 0.830 160 D CB -0.104 40.727 40.800 0.052 0.000 1.014 160 D HN 0.402 nan 8.370 nan 0.000 0.496 161 T N -4.411 110.177 114.554 0.057 0.000 3.065 161 T HA 0.296 4.646 4.350 0.000 0.000 0.252 161 T C 1.843 176.568 174.700 0.043 0.000 1.099 161 T CA 0.528 62.656 62.100 0.047 0.000 1.063 161 T CB -0.210 68.686 68.868 0.047 0.000 0.948 161 T HN 0.296 nan 8.240 nan 0.000 0.506 162 G N 1.642 110.471 108.800 0.050 0.000 2.175 162 G HA2 -0.251 3.709 3.960 0.000 0.000 0.265 162 G HA3 -0.251 3.709 3.960 0.000 0.000 0.265 162 G C 0.088 175.009 174.900 0.035 0.000 0.979 162 G CA 0.347 45.476 45.100 0.047 0.000 0.663 162 G HN 0.682 nan 8.290 nan 0.000 0.533 163 I N 1.765 122.354 120.570 0.031 0.000 2.379 163 I HA 0.255 4.425 4.170 0.000 0.000 0.290 163 I C 1.045 177.166 176.117 0.006 0.000 1.063 163 I CA -0.384 60.927 61.300 0.018 0.000 1.351 163 I CB 0.477 38.490 38.000 0.021 0.000 1.410 163 I HN 0.063 nan 8.210 nan 0.000 0.505 164 R N 5.372 125.864 120.500 -0.012 0.000 2.428 164 R HA 0.667 5.007 4.340 0.000 0.000 0.294 164 R C -0.195 176.073 176.300 -0.053 0.000 1.000 164 R CA -0.785 55.292 56.100 -0.038 0.000 0.960 164 R CB 1.359 31.628 30.300 -0.052 0.000 1.076 164 R HN 0.652 nan 8.270 nan 0.000 0.475 165 A N 1.038 123.813 122.820 -0.074 0.000 2.407 165 A HA 0.395 4.715 4.320 0.000 0.000 0.248 165 A C 0.982 178.503 177.584 -0.106 0.000 1.082 165 A CA -0.055 51.929 52.037 -0.088 0.000 0.785 165 A CB 0.485 19.419 19.000 -0.111 0.000 1.020 165 A HN 0.912 nan 8.150 nan 0.000 0.489 166 G N 0.430 109.165 108.800 -0.108 0.000 3.575 166 G HA2 0.471 4.431 3.960 0.000 0.000 0.273 166 G HA3 0.471 4.431 3.960 0.000 0.000 0.273 166 G C -0.090 174.709 174.900 -0.167 0.000 1.053 166 G CA 0.208 45.230 45.100 -0.130 0.000 0.803 166 G HN 0.710 nan 8.290 nan 0.000 0.528 167 I N -0.496 119.976 120.570 -0.164 0.000 2.947 167 I HA 0.489 4.659 4.170 0.000 0.000 0.301 167 I C -1.462 174.546 176.117 -0.183 0.000 1.453 167 I CA -1.081 60.107 61.300 -0.187 0.000 0.984 167 I CB 2.361 40.271 38.000 -0.149 0.000 1.333 167 I HN -0.107 nan 8.210 nan 0.000 0.475 171 A N 0.761 123.745 122.820 0.273 0.000 2.547 171 A HA 1.030 5.350 4.320 0.000 0.000 0.297 171 A C -0.387 177.308 177.584 0.185 0.000 1.056 171 A CA 0.000 52.213 52.037 0.292 0.000 0.688 171 A CB 1.762 20.935 19.000 0.288 0.000 1.282 171 A HN 2.531 nan 8.150 nan 0.000 0.400 172 T N -1.494 113.166 114.554 0.177 0.000 2.916 172 T HA 0.810 5.160 4.350 0.000 0.000 0.292 172 T C -0.236 174.499 174.700 0.058 0.000 1.064 172 T CA -0.039 62.104 62.100 0.072 0.000 1.011 172 T CB 1.750 70.636 68.868 0.029 0.000 1.152 172 T HN 1.624 nan 8.240 nan 0.000 0.510 173 T N -1.652 112.860 114.554 -0.070 0.000 3.583 173 T HA 0.679 5.029 4.350 0.000 0.000 0.266 173 T C 0.594 175.237 174.700 -0.095 0.000 1.296 173 T CA 0.008 62.039 62.100 -0.114 0.000 1.668 173 T CB -0.278 68.364 68.868 -0.377 0.000 0.832 173 T HN 2.009 nan 8.240 nan 0.000 0.649 174 G N 1.858 110.626 108.800 -0.053 0.000 2.396 174 G HA2 0.115 4.075 3.960 0.000 0.000 0.254 174 G HA3 0.115 4.075 3.960 0.000 0.000 0.254 174 G C -0.713 174.160 174.900 -0.045 0.000 1.248 174 G CA -0.693 44.373 45.100 -0.055 0.000 1.033 174 G HN 0.774 nan 8.290 nan 0.000 0.502 175 K N 0.898 121.273 120.400 -0.043 0.000 2.524 175 K HA 0.535 4.856 4.320 0.000 0.000 0.279 175 K C 0.933 177.514 176.600 -0.032 0.000 0.993 175 K CA 1.013 57.278 56.287 -0.037 0.000 1.030 175 K CB 0.208 32.689 32.500 -0.031 0.000 0.891 175 K HN 1.820 nan 8.250 nan 0.000 0.488 176 A N 4.271 127.071 122.820 -0.032 0.000 2.546 176 A HA 0.142 4.462 4.320 0.000 0.000 0.243 176 A C 0.390 177.972 177.584 -0.004 0.000 1.063 176 A CA 0.419 52.442 52.037 -0.023 0.000 0.757 176 A CB -0.697 18.277 19.000 -0.042 0.000 0.991 176 A HN 0.916 nan 8.150 nan 0.000 0.503 177 T N 1.049 115.616 114.554 0.021 0.000 2.766 177 T HA 0.335 4.685 4.350 0.000 0.000 0.295 177 T C -1.775 172.961 174.700 0.060 0.000 1.024 177 T CA -0.888 61.240 62.100 0.047 0.000 1.018 177 T CB 0.303 69.223 68.868 0.086 0.000 1.002 177 T HN 0.350 nan 8.240 nan 0.000 0.532 178 P HA -0.007 nan 4.420 nan 0.000 0.217 178 P C 1.213 178.584 177.300 0.118 0.000 1.150 178 P CA 0.589 63.735 63.100 0.076 0.000 0.832 178 P CB -0.131 31.616 31.700 0.078 0.000 0.787 179 F N 0.712 120.678 119.950 0.027 0.000 2.146 179 F HA -0.167 4.360 4.527 0.000 0.000 0.298 179 F C 2.115 177.954 175.800 0.064 0.000 1.096 179 F CA 1.586 59.613 58.000 0.044 0.000 1.275 179 F CB -0.859 38.170 39.000 0.049 0.000 1.008 179 F HN -0.120 nan 8.300 nan 0.000 0.480 180 Q N 0.158 119.961 119.800 0.005 0.000 2.135 180 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 180 Q C 2.059 177.994 176.000 -0.107 0.000 0.981 180 Q CA 2.066 57.823 55.803 -0.077 0.000 0.856 180 Q CB -0.322 28.434 28.738 0.029 0.000 0.902 180 Q HN 0.565 nan 8.270 nan 0.000 0.425 181 E N 0.538 120.694 120.200 -0.073 0.000 2.085 181 E HA -0.193 4.158 4.350 0.000 0.000 0.194 181 E C 2.039 178.589 176.600 -0.083 0.000 0.994 181 E CA 0.956 57.313 56.400 -0.071 0.000 0.801 181 E CB -0.161 29.515 29.700 -0.041 0.000 0.743 181 E HN 0.353 nan 8.360 nan 0.000 0.453 182 L N 0.634 121.779 121.223 -0.130 0.000 2.017 182 L HA -0.187 4.153 4.340 0.000 0.000 0.208 182 L C 2.556 179.331 176.870 -0.158 0.000 1.073 182 L CA 0.861 55.617 54.840 -0.141 0.000 0.745 182 L CB -0.636 41.325 42.059 -0.163 0.000 0.894 182 L HN 0.070 nan 8.230 nan 0.000 0.432 183 V N 0.016 119.752 119.914 -0.296 0.000 2.287 183 V HA -0.299 3.821 4.120 0.000 0.000 0.248 183 V C 2.460 178.642 176.094 0.146 0.000 1.053 183 V CA 1.675 63.929 62.300 -0.076 0.000 1.027 183 V CB -0.377 31.372 31.823 -0.123 0.000 0.646 183 V HN 0.255 nan 8.190 nan 0.000 0.447 184 L N -0.502 120.766 121.223 0.075 0.000 2.056 184 L HA -0.138 4.202 4.340 0.000 0.000 0.207 184 L C 2.381 179.393 176.870 0.238 0.000 1.078 184 L CA 1.863 56.806 54.840 0.171 0.000 0.749 184 L CB -0.702 41.302 42.059 -0.091 0.000 0.901 184 L HN 0.248 nan 8.230 nan 0.000 0.433 185 K N -0.779 119.691 120.400 0.117 0.000 2.057 185 K HA -0.136 4.184 4.320 0.000 0.000 0.207 185 K C 2.160 178.851 176.600 0.151 0.000 1.049 185 K CA 1.418 57.779 56.287 0.124 0.000 0.931 185 K CB -0.402 32.131 32.500 0.055 0.000 0.714 185 K HN 0.323 nan 8.250 nan 0.000 0.440 186 A N 1.347 124.255 122.820 0.148 0.000 1.930 186 A HA -0.071 4.249 4.320 0.000 0.000 0.217 186 A C 2.357 180.148 177.584 0.345 0.000 1.175 186 A CA 1.705 53.842 52.037 0.166 0.000 0.627 186 A CB -0.682 18.326 19.000 0.014 0.000 0.815 186 A HN 0.325 nan 8.150 nan 0.000 0.443 187 A N -0.007 123.068 122.820 0.425 0.000 1.902 187 A HA 0.165 4.485 4.320 0.000 0.000 0.217 187 A C 2.508 180.182 177.584 0.150 0.000 1.181 187 A CA 2.036 54.238 52.037 0.276 0.000 0.623 187 A CB -1.037 18.069 19.000 0.178 0.000 0.818 187 A HN 1.040 nan 8.150 nan 0.000 0.443 188 A N 0.013 122.955 122.820 0.204 0.000 1.883 188 A HA -0.209 4.111 4.320 0.000 0.000 0.217 188 A C 2.259 179.890 177.584 0.079 0.000 1.186 188 A CA 1.705 53.819 52.037 0.128 0.000 0.624 188 A CB -0.488 18.660 19.000 0.246 0.000 0.822 188 A HN 0.576 nan 8.150 nan 0.000 0.444 189 R N -0.619 119.942 120.500 0.103 0.000 2.075 189 R HA -0.011 4.329 4.340 0.000 0.000 0.232 189 R C 2.500 178.830 176.300 0.051 0.000 1.126 189 R CA 1.104 57.245 56.100 0.067 0.000 0.963 189 R CB -0.490 29.849 30.300 0.066 0.000 0.858 189 R HN 0.505 nan 8.270 nan 0.000 0.435 190 A N 0.541 123.412 122.820 0.085 0.000 1.908 190 A HA -0.209 4.111 4.320 0.000 0.000 0.218 190 A C 2.218 179.795 177.584 -0.012 0.000 1.181 190 A CA 1.961 54.033 52.037 0.059 0.000 0.627 190 A CB -0.641 18.448 19.000 0.147 0.000 0.818 190 A HN 0.308 nan 8.150 nan 0.000 0.445 191 S N -0.719 114.962 115.700 -0.033 0.000 2.368 191 S HA -0.055 4.415 4.470 0.000 0.000 0.224 191 S C 1.927 176.484 174.600 -0.072 0.000 1.029 191 S CA 1.254 59.402 58.200 -0.086 0.000 0.988 191 S CB -0.459 62.664 63.200 -0.128 0.000 0.838 191 S HN 0.486 nan 8.310 nan 0.000 0.462 192 L N 0.856 122.054 121.223 -0.041 0.000 2.083 192 L HA -0.082 4.258 4.340 0.000 0.000 0.209 192 L C 2.805 179.655 176.870 -0.034 0.000 1.083 192 L CA 1.317 56.137 54.840 -0.032 0.000 0.752 192 L CB -0.512 41.543 42.059 -0.007 0.000 0.899 192 L HN 0.430 nan 8.230 nan 0.000 0.433 193 A N -0.814 121.988 122.820 -0.030 0.000 1.970 193 A HA -0.130 4.190 4.320 0.000 0.000 0.216 193 A C 2.275 179.827 177.584 -0.054 0.000 1.170 193 A CA 1.804 53.821 52.037 -0.033 0.000 0.645 193 A CB -0.476 18.510 19.000 -0.023 0.000 0.816 193 A HN 0.489 nan 8.150 nan 0.000 0.447 194 T N -6.156 108.356 114.554 -0.070 0.000 2.969 194 T HA 0.423 4.773 4.350 0.000 0.000 0.250 194 T C 1.467 176.108 174.700 -0.099 0.000 1.021 194 T CA 1.140 63.186 62.100 -0.091 0.000 1.003 194 T CB 0.372 69.173 68.868 -0.110 0.000 1.040 194 T HN 1.645 nan 8.240 nan 0.000 0.492 195 G N 0.992 109.731 108.800 -0.101 0.000 2.176 195 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 195 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 195 G C 0.109 174.914 174.900 -0.158 0.000 0.979 195 G CA 0.051 45.082 45.100 -0.115 0.000 0.641 195 G HN 0.713 nan 8.290 nan 0.000 0.530 196 V N 3.452 123.265 119.914 -0.169 0.000 2.686 196 V HA 0.449 4.570 4.120 0.000 0.000 0.295 196 V C -0.875 175.055 176.094 -0.273 0.000 1.055 196 V CA -0.910 61.260 62.300 -0.217 0.000 1.050 196 V CB 1.518 33.230 31.823 -0.185 0.000 0.984 196 V HN 0.260 nan 8.190 nan 0.000 0.482 197 P HA 0.294 nan 4.420 nan 0.000 0.276 197 P C -1.032 176.066 177.300 -0.337 0.000 1.261 197 P CA -0.224 62.578 63.100 -0.496 0.000 0.800 197 P CB 1.159 32.150 31.700 -1.182 0.000 1.066 198 V N -0.108 119.669 119.914 -0.229 0.000 2.581 198 V HA 0.590 4.710 4.120 0.000 0.000 0.303 198 V C 0.440 176.570 176.094 0.060 0.000 1.041 198 V CA -0.215 61.996 62.300 -0.149 0.000 0.907 198 V CB 1.639 33.261 31.823 -0.335 0.000 0.994 198 V HN 0.686 nan 8.190 nan 0.000 0.442 199 T N 2.127 116.734 114.554 0.089 0.000 2.909 199 T HA 0.692 5.042 4.350 0.000 0.000 0.299 199 T C -0.547 174.243 174.700 0.149 0.000 1.073 199 T CA -0.144 62.057 62.100 0.169 0.000 0.999 199 T CB 1.715 70.709 68.868 0.210 0.000 1.098 199 T HN 1.060 nan 8.240 nan 0.000 0.477 200 T N 0.853 115.495 114.554 0.147 0.000 2.908 200 T HA 0.561 4.911 4.350 0.000 0.000 0.290 200 T C -0.647 174.111 174.700 0.097 0.000 1.034 200 T CA -0.717 61.488 62.100 0.175 0.000 1.010 200 T CB 1.209 70.203 68.868 0.210 0.000 1.068 200 T HN 0.772 nan 8.240 nan 0.000 0.481 201 H N 1.370 120.499 119.070 0.099 0.000 2.548 201 H HA 0.596 5.152 4.556 0.000 0.000 0.331 201 H C 0.197 175.573 175.328 0.080 0.000 1.093 201 H CA -0.007 56.069 56.048 0.046 0.000 1.367 201 H CB 0.919 30.915 29.762 0.391 0.000 1.455 201 H HN 1.010 nan 8.280 nan 0.000 0.519 202 T N 1.741 116.150 114.554 -0.240 0.000 2.916 202 T HA 0.647 4.997 4.350 0.000 0.000 0.292 202 T C -0.421 174.223 174.700 -0.093 0.000 1.055 202 T CA -0.822 61.253 62.100 -0.042 0.000 1.009 202 T CB 1.512 70.377 68.868 -0.004 0.000 1.118 202 T HN 0.747 nan 8.240 nan 0.000 0.497 203 A N 1.136 123.961 122.820 0.008 0.000 2.774 203 A HA 0.701 5.021 4.320 0.000 0.000 0.326 203 A C 1.616 179.167 177.584 -0.054 0.000 1.478 203 A CA -0.225 51.803 52.037 -0.016 0.000 1.099 203 A CB -0.827 18.163 19.000 -0.017 0.000 1.148 203 A HN 1.321 nan 8.150 nan 0.000 0.519 204 A N 1.895 124.687 122.820 -0.047 0.000 1.940 204 A HA -0.135 4.185 4.320 0.000 0.000 0.219 204 A C 2.398 179.841 177.584 -0.234 0.000 1.176 204 A CA 2.246 54.236 52.037 -0.077 0.000 0.631 204 A CB -0.707 18.302 19.000 0.015 0.000 0.814 204 A HN 1.440 nan 8.150 nan 0.000 0.446 205 S N -0.623 114.988 115.700 -0.148 0.000 2.474 205 S HA -0.154 4.316 4.470 0.000 0.000 0.235 205 S C 1.384 175.870 174.600 -0.191 0.000 0.997 205 S CA 1.234 59.340 58.200 -0.156 0.000 0.949 205 S CB -0.328 62.822 63.200 -0.083 0.000 0.766 205 S HN 0.735 nan 8.310 nan 0.000 0.517 206 Q N 0.401 120.091 119.800 -0.185 0.000 2.198 206 Q HA 0.333 4.673 4.340 0.000 0.000 0.209 206 Q C -0.443 175.424 176.000 -0.222 0.000 0.848 206 Q CA -0.385 55.318 55.803 -0.166 0.000 0.974 206 Q CB 0.189 28.865 28.738 -0.103 0.000 1.115 206 Q HN 0.508 nan 8.270 nan 0.000 0.494 207 R N 0.380 120.628 120.500 -0.420 0.000 3.641 207 R HA -0.207 4.133 4.340 0.000 0.000 0.286 207 R C -0.238 176.016 176.300 -0.077 0.000 1.153 207 R CA 0.588 56.350 56.100 -0.562 0.000 0.775 207 R CB -1.764 28.273 30.300 -0.438 0.000 1.215 207 R HN 0.269 nan 8.270 nan 0.000 0.474 208 D N 0.179 120.551 120.400 -0.046 0.000 2.203 208 D HA -0.152 4.488 4.640 0.000 0.000 0.199 208 D C 2.084 178.411 176.300 0.045 0.000 0.997 208 D CA 1.868 55.871 54.000 0.006 0.000 0.863 208 D CB -0.371 40.435 40.800 0.011 0.000 0.928 208 D HN 0.619 nan 8.370 nan 0.000 0.458 209 G N 0.457 109.356 108.800 0.166 0.000 2.450 209 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 209 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 209 G C 1.488 176.351 174.900 -0.063 0.000 1.130 209 G CA 0.704 45.831 45.100 0.045 0.000 0.760 209 G HN 0.329 nan 8.290 nan 0.000 0.557 210 E N -0.469 119.769 120.200 0.064 0.000 2.072 210 E HA -0.126 4.224 4.350 0.000 0.000 0.191 210 E C 2.422 178.984 176.600 -0.064 0.000 0.985 210 E CA 0.886 57.280 56.400 -0.011 0.000 0.801 210 E CB -0.131 29.612 29.700 0.071 0.000 0.750 210 E HN 0.572 nan 8.360 nan 0.000 0.452 211 Q N 0.777 120.539 119.800 -0.063 0.000 2.123 211 Q HA -0.192 4.149 4.340 0.000 0.000 0.199 211 Q C 2.090 177.975 176.000 -0.191 0.000 0.966 211 Q CA 1.065 56.809 55.803 -0.098 0.000 0.845 211 Q CB 0.167 28.858 28.738 -0.079 0.000 0.907 211 Q HN 0.303 nan 8.270 nan 0.000 0.439 212 Q N -0.091 119.570 119.800 -0.233 0.000 2.061 212 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 212 Q C 2.101 177.767 176.000 -0.557 0.000 0.984 212 Q CA 1.624 57.146 55.803 -0.467 0.000 0.846 212 Q CB -0.245 28.331 28.738 -0.270 0.000 0.902 212 Q HN 0.467 nan 8.270 nan 0.000 0.421 213 A N 1.059 123.715 122.820 -0.275 0.000 1.902 213 A HA -0.155 4.165 4.320 0.000 0.000 0.217 213 A C 2.309 179.902 177.584 0.015 0.000 1.181 213 A CA 1.666 53.633 52.037 -0.117 0.000 0.623 213 A CB -0.851 17.895 19.000 -0.425 0.000 0.818 213 A HN 0.421 nan 8.150 nan 0.000 0.443 214 A N -0.157 122.625 122.820 -0.064 0.000 1.902 214 A HA -0.096 4.225 4.320 0.000 0.000 0.217 214 A C 2.128 179.693 177.584 -0.031 0.000 1.181 214 A CA 1.590 53.616 52.037 -0.019 0.000 0.623 214 A CB -0.577 18.401 19.000 -0.036 0.000 0.818 214 A HN 0.508 nan 8.150 nan 0.000 0.443 215 I N -1.663 118.817 120.570 -0.149 0.000 2.252 215 I HA -0.201 3.969 4.170 0.000 0.000 0.245 215 I C 2.167 178.267 176.117 -0.029 0.000 1.102 215 I CA 1.059 62.268 61.300 -0.152 0.000 1.385 215 I CB -0.362 37.471 38.000 -0.279 0.000 1.064 215 I HN 0.267 nan 8.210 nan 0.000 0.414 216 F N 1.351 121.341 119.950 0.067 0.000 2.134 216 F HA -0.192 4.335 4.527 0.000 0.000 0.299 216 F C 2.515 178.366 175.800 0.086 0.000 1.097 216 F CA 1.250 59.304 58.000 0.090 0.000 1.264 216 F CB -1.008 38.080 39.000 0.147 0.000 1.001 216 F HN 0.124 nan 8.300 nan 0.000 0.479 217 E N -0.219 120.148 120.200 0.279 0.000 2.152 217 E HA -0.145 4.205 4.350 0.000 0.000 0.192 217 E C 2.266 178.934 176.600 0.114 0.000 0.983 217 E CA 1.292 57.800 56.400 0.180 0.000 0.818 217 E CB -0.303 29.497 29.700 0.166 0.000 0.758 217 E HN 0.398 nan 8.360 nan 0.000 0.467 218 S N 0.947 116.703 115.700 0.094 0.000 2.469 218 S HA -0.116 4.354 4.470 0.000 0.000 0.238 218 S C 1.558 176.198 174.600 0.068 0.000 0.998 218 S CA 0.798 59.035 58.200 0.063 0.000 0.957 218 S CB 0.025 63.249 63.200 0.040 0.000 0.764 218 S HN 0.120 nan 8.310 nan 0.000 0.514 219 E N 0.616 120.875 120.200 0.097 0.000 2.474 219 E HA 0.231 4.581 4.350 0.000 0.000 0.195 219 E C 1.279 177.925 176.600 0.076 0.000 1.039 219 E CA 0.478 56.932 56.400 0.090 0.000 0.881 219 E CB 0.172 29.946 29.700 0.124 0.000 0.970 219 E HN 0.700 nan 8.360 nan 0.000 0.486 220 G N 1.968 110.814 108.800 0.076 0.000 2.143 220 G HA2 -0.288 3.673 3.960 0.000 0.000 0.248 220 G HA3 -0.288 3.673 3.960 0.000 0.000 0.248 220 G C 0.100 175.026 174.900 0.043 0.000 0.991 220 G CA 0.460 45.591 45.100 0.052 0.000 0.689 220 G HN 0.261 nan 8.290 nan 0.000 0.522 221 L N 1.657 122.921 121.223 0.068 0.000 2.380 221 L HA 0.705 5.045 4.340 0.000 0.000 0.273 221 L C 0.901 177.773 176.870 0.003 0.000 1.138 221 L CA 0.278 55.136 54.840 0.029 0.000 0.832 221 L CB 1.398 43.478 42.059 0.036 0.000 1.124 221 L HN 0.345 nan 8.230 nan 0.000 0.454 222 S N 5.540 121.212 115.700 -0.047 0.000 2.528 222 S HA 0.329 4.799 4.470 0.000 0.000 0.277 222 S C -1.606 172.894 174.600 -0.166 0.000 1.297 222 S CA -0.985 57.161 58.200 -0.090 0.000 1.052 222 S CB 0.837 63.988 63.200 -0.083 0.000 0.917 222 S HN 0.653 nan 8.310 nan 0.000 0.492 223 P HA -0.134 nan 4.420 nan 0.000 0.217 223 P C 1.509 178.535 177.300 -0.456 0.000 1.148 223 P CA 1.412 64.037 63.100 -0.792 0.000 0.828 223 P CB -0.097 30.907 31.700 -1.160 0.000 0.783 224 S N -1.480 114.073 115.700 -0.245 0.000 2.507 224 S HA -0.077 4.393 4.470 0.000 0.000 0.235 224 S C 1.655 176.259 174.600 0.006 0.000 0.988 224 S CA 0.644 58.788 58.200 -0.092 0.000 0.944 224 S CB -0.698 62.462 63.200 -0.068 0.000 0.762 224 S HN -0.001 nan 8.310 nan 0.000 0.526 225 R N 0.822 121.294 120.500 -0.048 0.000 2.310 225 R HA 0.390 4.730 4.340 0.000 0.000 0.202 225 R C -0.259 176.075 176.300 0.058 0.000 0.933 225 R CA -0.117 55.956 56.100 -0.045 0.000 1.054 225 R CB -0.618 29.605 30.300 -0.129 0.000 0.985 225 R HN 0.394 nan 8.270 nan 0.000 0.489 226 V N 0.253 120.257 119.914 0.150 0.000 2.540 226 V HA 0.259 4.379 4.120 0.000 0.000 0.302 226 V C -0.451 175.806 176.094 0.272 0.000 1.035 226 V CA -1.301 61.117 62.300 0.197 0.000 0.873 226 V CB 2.455 34.395 31.823 0.194 0.000 0.992 226 V HN 0.111 nan 8.190 nan 0.000 0.428 227 C N 7.053 126.475 119.300 0.203 0.000 2.281 227 C HA 0.599 5.059 4.460 0.000 0.000 0.325 227 C C -0.174 174.839 174.990 0.039 0.000 1.282 227 C CA -0.642 58.360 59.018 -0.026 0.000 1.640 227 C CB -0.378 27.196 27.740 -0.276 0.000 2.288 227 C HN 0.696 nan 8.230 nan 0.000 0.507 228 I N 6.728 127.300 120.570 0.002 0.000 2.291 228 I HA 0.325 4.495 4.170 0.000 0.000 0.292 228 I C 1.110 177.185 176.117 -0.071 0.000 1.064 228 I CA 0.487 61.775 61.300 -0.021 0.000 1.269 228 I CB 0.094 38.041 38.000 -0.090 0.000 1.418 228 I HN 0.896 nan 8.210 nan 0.000 0.485 229 G N 4.393 113.131 108.800 -0.104 0.000 2.531 229 G HA2 0.366 4.326 3.960 0.000 0.000 0.313 229 G HA3 0.366 4.326 3.960 0.000 0.000 0.313 229 G C 0.166 174.884 174.900 -0.304 0.000 1.238 229 G CA -0.280 44.680 45.100 -0.234 0.000 0.994 229 G HN 0.744 nan 8.290 nan 0.000 0.493 230 H N -1.138 117.700 119.070 -0.387 0.000 2.822 230 H HA -0.152 4.404 4.556 0.000 0.000 0.295 230 H C 1.930 177.116 175.328 -0.237 0.000 1.151 230 H CA 0.487 56.215 56.048 -0.534 0.000 1.151 230 H CB -1.758 27.622 29.762 -0.635 0.000 1.343 230 H HN 0.315 nan 8.280 nan 0.000 0.382 231 S N 0.007 115.681 115.700 -0.043 0.000 2.453 231 S HA -0.090 4.380 4.470 0.000 0.000 0.231 231 S C 1.713 176.347 174.600 0.055 0.000 1.005 231 S CA 0.863 59.082 58.200 0.031 0.000 0.949 231 S CB 0.098 63.299 63.200 0.001 0.000 0.774 231 S HN 0.704 nan 8.310 nan 0.000 0.510 232 D N 0.866 121.289 120.400 0.038 0.000 2.378 232 D HA -0.081 4.559 4.640 0.000 0.000 0.227 232 D C 0.458 176.806 176.300 0.079 0.000 1.012 232 D CA 0.426 54.467 54.000 0.069 0.000 0.905 232 D CB -0.274 40.578 40.800 0.087 0.000 0.895 232 D HN 0.154 nan 8.370 nan 0.000 0.532 233 D N 0.249 120.694 120.400 0.075 0.000 2.348 233 D HA -0.041 4.599 4.640 0.000 0.000 0.216 233 D C 0.623 176.949 176.300 0.043 0.000 0.970 233 D CA 0.745 54.789 54.000 0.074 0.000 0.889 233 D CB 0.179 41.025 40.800 0.076 0.000 0.912 233 D HN 0.208 nan 8.370 nan 0.000 0.524 234 T N -0.864 113.718 114.554 0.047 0.000 2.940 234 T HA 0.174 4.524 4.350 0.000 0.000 0.288 234 T C 0.162 174.889 174.700 0.046 0.000 1.033 234 T CA -0.789 61.327 62.100 0.027 0.000 1.033 234 T CB 1.415 70.287 68.868 0.006 0.000 1.079 234 T HN -0.257 nan 8.240 nan 0.000 0.496 235 D N 1.072 121.490 120.400 0.029 0.000 2.379 235 D HA 0.074 4.714 4.640 0.000 0.000 0.208 235 D C 0.029 176.357 176.300 0.047 0.000 1.065 235 D CA 0.040 54.062 54.000 0.037 0.000 0.848 235 D CB 0.241 41.055 40.800 0.023 0.000 0.949 235 D HN 0.537 nan 8.370 nan 0.000 0.509 236 D N 1.774 122.205 120.400 0.051 0.000 2.482 236 D HA -0.057 4.584 4.640 0.000 0.000 0.244 236 D C 1.410 177.783 176.300 0.122 0.000 1.242 236 D CA -0.192 53.852 54.000 0.074 0.000 1.097 236 D CB 0.339 41.170 40.800 0.052 0.000 1.109 236 D HN -0.038 nan 8.370 nan 0.000 0.510 237 L N 3.532 124.806 121.223 0.084 0.000 2.079 237 L HA -0.194 4.146 4.340 0.000 0.000 0.210 237 L C 2.296 179.205 176.870 0.066 0.000 1.081 237 L CA 2.129 57.013 54.840 0.074 0.000 0.752 237 L CB -0.769 41.326 42.059 0.061 0.000 0.896 237 L HN 0.426 nan 8.230 nan 0.000 0.433 238 S N -1.590 114.154 115.700 0.073 0.000 2.402 238 S HA -0.287 4.183 4.470 0.000 0.000 0.229 238 S C 2.161 176.801 174.600 0.066 0.000 1.021 238 S CA 1.085 59.321 58.200 0.060 0.000 0.974 238 S CB -1.180 62.055 63.200 0.058 0.000 0.800 238 S HN 0.642 nan 8.310 nan 0.000 0.484 239 Y N 2.290 122.577 120.300 -0.022 0.000 2.224 239 Y HA 0.054 4.604 4.550 0.000 0.000 0.289 239 Y C 1.836 177.704 175.900 -0.053 0.000 1.146 239 Y CA 1.368 59.446 58.100 -0.036 0.000 1.182 239 Y CB -0.376 38.063 38.460 -0.034 0.000 0.983 239 Y HN 0.239 nan 8.280 nan 0.000 0.524 240 L N -0.083 121.037 121.223 -0.172 0.000 2.044 240 L HA -0.156 4.184 4.340 0.000 0.000 0.205 240 L C 2.716 179.422 176.870 -0.273 0.000 1.075 240 L CA 1.834 56.503 54.840 -0.285 0.000 0.747 240 L CB -1.222 40.779 42.059 -0.096 0.000 0.903 240 L HN 0.371 nan 8.230 nan 0.000 0.435 241 T N -2.212 112.233 114.554 -0.181 0.000 2.833 241 T HA -0.107 4.243 4.350 0.000 0.000 0.269 241 T C 1.950 176.449 174.700 -0.336 0.000 1.054 241 T CA 0.928 62.863 62.100 -0.274 0.000 1.135 241 T CB -0.355 68.490 68.868 -0.039 0.000 0.869 241 T HN 0.294 nan 8.240 nan 0.000 0.466 242 A N 1.736 124.441 122.820 -0.191 0.000 1.902 242 A HA 0.151 4.471 4.320 0.000 0.000 0.217 242 A C 2.436 179.925 177.584 -0.159 0.000 1.181 242 A CA 1.363 53.319 52.037 -0.135 0.000 0.623 242 A CB -0.911 18.045 19.000 -0.074 0.000 0.818 242 A HN 0.538 nan 8.150 nan 0.000 0.443 243 L N -0.794 120.288 121.223 -0.235 0.000 2.046 243 L HA -0.183 4.157 4.340 0.000 0.000 0.208 243 L C 3.114 179.931 176.870 -0.088 0.000 1.077 243 L CA 1.070 55.818 54.840 -0.153 0.000 0.747 243 L CB -0.563 41.300 42.059 -0.326 0.000 0.896 243 L HN 0.427 nan 8.230 nan 0.000 0.432 244 A N 0.106 122.749 122.820 -0.296 0.000 1.908 244 A HA -0.218 4.102 4.320 0.000 0.000 0.218 244 A C 2.542 179.898 177.584 -0.380 0.000 1.181 244 A CA 1.815 53.608 52.037 -0.408 0.000 0.627 244 A CB -0.801 17.733 19.000 -0.776 0.000 0.818 244 A HN 0.410 nan 8.150 nan 0.000 0.445 245 A N -0.139 122.429 122.820 -0.419 0.000 1.940 245 A HA -0.201 4.119 4.320 0.000 0.000 0.219 245 A C 2.166 179.749 177.584 -0.002 0.000 1.176 245 A CA 1.695 53.690 52.037 -0.071 0.000 0.631 245 A CB -0.434 18.565 19.000 -0.002 0.000 0.814 245 A HN 0.574 nan 8.150 nan 0.000 0.446 246 R N -1.746 118.752 120.500 -0.004 0.000 2.307 246 R HA 0.204 4.544 4.340 0.000 0.000 0.199 246 R C 1.313 177.564 176.300 -0.081 0.000 1.000 246 R CA 0.609 56.726 56.100 0.028 0.000 1.023 246 R CB -0.048 30.343 30.300 0.151 0.000 0.908 246 R HN 0.717 nan 8.270 nan 0.000 0.473 247 G N -0.918 107.824 108.800 -0.097 0.000 2.184 247 G HA2 -0.255 3.705 3.960 0.000 0.000 0.206 247 G HA3 -0.255 3.705 3.960 0.000 0.000 0.206 247 G C -0.308 174.430 174.900 -0.269 0.000 0.995 247 G CA -0.664 44.330 45.100 -0.176 0.000 0.651 247 G HN 0.190 nan 8.290 nan 0.000 0.511 248 Y N 0.290 120.553 120.300 -0.062 0.000 2.411 248 Y HA 0.564 5.114 4.550 0.000 0.000 0.333 248 Y C 1.254 177.093 175.900 -0.101 0.000 1.186 248 Y CA -0.388 57.673 58.100 -0.066 0.000 1.381 248 Y CB 0.581 38.995 38.460 -0.075 0.000 1.273 248 Y HN 0.142 nan 8.280 nan 0.000 0.546 249 L N 4.266 125.513 121.223 0.039 0.000 2.371 249 L HA 0.221 4.561 4.340 0.000 0.000 0.272 249 L C -0.514 176.300 176.870 -0.093 0.000 1.124 249 L CA 0.003 54.785 54.840 -0.096 0.000 0.816 249 L CB 0.322 42.203 42.059 -0.296 0.000 1.129 249 L HN 0.389 nan 8.230 nan 0.000 0.448 250 I N 2.283 122.781 120.570 -0.119 0.000 2.355 250 I HA 0.302 4.472 4.170 0.000 0.000 0.288 250 I C 0.637 176.684 176.117 -0.116 0.000 0.999 250 I CA -0.346 60.889 61.300 -0.109 0.000 1.163 250 I CB 1.050 38.991 38.000 -0.097 0.000 1.316 250 I HN 0.615 nan 8.210 nan 0.000 0.454 251 G N 7.385 116.114 108.800 -0.119 0.000 2.457 251 G HA2 0.497 4.457 3.960 0.000 0.000 0.316 251 G HA3 0.497 4.457 3.960 0.000 0.000 0.316 251 G C -0.065 174.784 174.900 -0.085 0.000 1.030 251 G CA -0.403 44.627 45.100 -0.117 0.000 1.073 251 G HN 0.558 nan 8.290 nan 0.000 0.430 252 L N 3.209 124.404 121.223 -0.046 0.000 2.449 252 L HA 0.246 4.586 4.340 0.000 0.000 0.255 252 L C 0.231 177.111 176.870 0.017 0.000 1.167 252 L CA -0.524 54.315 54.840 -0.001 0.000 1.090 252 L CB 0.508 42.587 42.059 0.034 0.000 1.385 252 L HN 0.677 nan 8.230 nan 0.000 0.411 253 D N -2.802 117.576 120.400 -0.037 0.000 2.433 253 D HA -0.037 4.603 4.640 0.000 0.000 0.211 253 D C 1.088 177.404 176.300 0.026 0.000 1.114 253 D CA 0.061 54.047 54.000 -0.024 0.000 0.837 253 D CB 0.089 40.796 40.800 -0.155 0.000 0.984 253 D HN 0.407 nan 8.370 nan 0.000 0.505 254 H N 0.309 119.325 119.070 -0.090 0.000 2.505 254 H HA 0.200 4.756 4.556 0.000 0.000 0.286 254 H C 1.191 176.539 175.328 0.034 0.000 1.072 254 H CA -0.520 55.397 56.048 -0.218 0.000 1.141 254 H CB 0.631 30.200 29.762 -0.322 0.000 1.550 254 H HN -0.001 nan 8.280 nan 0.000 0.547 255 I N 1.916 122.625 120.570 0.232 0.000 2.113 255 I HA -0.216 3.954 4.170 0.000 0.000 0.242 255 I C -0.667 175.570 176.117 0.200 0.000 1.057 255 I CA 1.368 62.832 61.300 0.274 0.000 1.314 255 I CB -2.212 36.002 38.000 0.357 0.000 1.022 255 I HN 0.295 nan 8.210 nan 0.000 0.408 256 P HA -0.059 nan 4.420 nan 0.000 0.253 256 P C 0.257 177.469 177.300 -0.147 0.000 1.260 256 P CA 0.637 63.409 63.100 -0.547 0.000 0.800 256 P CB -0.524 30.399 31.700 -1.295 0.000 1.162 257 H N 0.507 119.531 119.070 -0.075 0.000 3.092 257 H HA 0.285 4.841 4.556 0.000 0.000 0.263 257 H C -0.079 175.217 175.328 -0.053 0.000 1.611 257 H CA -0.033 55.969 56.048 -0.076 0.000 1.457 257 H CB 0.177 29.770 29.762 -0.282 0.000 1.731 257 H HN -0.009 nan 8.280 nan 0.000 0.532 258 S N 2.317 118.037 115.700 0.034 0.000 2.539 258 S HA 0.336 4.806 4.470 0.000 0.000 0.235 258 S C 0.463 175.080 174.600 0.028 0.000 1.326 258 S CA -0.705 57.523 58.200 0.046 0.000 1.183 258 S CB 0.129 63.381 63.200 0.086 0.000 1.073 258 S HN 0.669 nan 8.310 nan 0.000 0.480 259 A N 5.368 128.200 122.820 0.021 0.000 3.029 259 A HA 0.259 4.579 4.320 0.000 0.000 0.256 259 A C 0.334 177.933 177.584 0.025 0.000 1.913 259 A CA 0.119 52.169 52.037 0.021 0.000 1.493 259 A CB -0.931 18.081 19.000 0.021 0.000 0.918 259 A HN 0.844 nan 8.150 nan 0.000 0.616 260 I N 0.469 121.057 120.570 0.030 0.000 2.297 260 I HA 0.449 4.619 4.170 0.000 0.000 0.291 260 I C 1.148 177.283 176.117 0.030 0.000 1.033 260 I CA 0.619 61.938 61.300 0.031 0.000 1.253 260 I CB 0.727 38.752 38.000 0.041 0.000 1.396 260 I HN 0.647 nan 8.210 nan 0.000 0.476 261 G N 5.771 114.586 108.800 0.024 0.000 2.132 261 G HA2 -0.219 3.741 3.960 0.000 0.000 0.228 261 G HA3 -0.219 3.741 3.960 0.000 0.000 0.228 261 G C -0.256 174.657 174.900 0.022 0.000 1.000 261 G CA -0.341 44.773 45.100 0.023 0.000 0.693 261 G HN 0.487 nan 8.290 nan 0.000 0.515 262 L N -0.119 121.117 121.223 0.022 0.000 3.186 262 L HA 0.443 4.783 4.340 0.000 0.000 0.317 262 L C 1.013 177.896 176.870 0.021 0.000 1.296 262 L CA -0.109 54.744 54.840 0.022 0.000 0.870 262 L CB 1.077 43.151 42.059 0.026 0.000 1.302 262 L HN 0.112 nan 8.230 nan 0.000 0.590 263 E N -0.964 119.246 120.200 0.018 0.000 2.502 263 E HA -0.104 4.246 4.350 0.000 0.000 0.194 263 E C 1.434 178.042 176.600 0.014 0.000 1.062 263 E CA 0.313 56.722 56.400 0.016 0.000 0.867 263 E CB 0.185 29.893 29.700 0.013 0.000 0.888 263 E HN 0.430 nan 8.360 nan 0.000 0.510 264 D N 0.381 120.790 120.400 0.014 0.000 2.183 264 D HA -0.117 4.523 4.640 0.000 0.000 0.203 264 D C 0.347 176.654 176.300 0.012 0.000 0.969 264 D CA 0.671 54.678 54.000 0.012 0.000 0.842 264 D CB 0.228 41.035 40.800 0.012 0.000 0.957 264 D HN -0.074 nan 8.370 nan 0.000 0.484 265 N N -0.228 118.483 118.700 0.018 0.000 2.609 265 N HA 0.242 4.982 4.740 0.000 0.000 0.234 265 N C 0.248 175.776 175.510 0.030 0.000 1.001 265 N CA -0.092 52.971 53.050 0.021 0.000 0.926 265 N CB 1.264 39.766 38.487 0.026 0.000 1.130 265 N HN 0.136 nan 8.380 nan 0.000 0.510 266 A N 2.361 125.195 122.820 0.024 0.000 1.968 266 A HA -0.110 4.210 4.320 0.000 0.000 0.217 266 A C 2.062 179.678 177.584 0.054 0.000 1.169 266 A CA 1.743 53.798 52.037 0.030 0.000 0.638 266 A CB -0.348 18.662 19.000 0.017 0.000 0.812 266 A HN 0.696 nan 8.150 nan 0.000 0.446 267 S N 0.038 115.772 115.700 0.057 0.000 2.377 267 S HA 0.146 4.616 4.470 0.000 0.000 0.223 267 S C 2.127 176.866 174.600 0.232 0.000 1.030 267 S CA 1.104 59.379 58.200 0.126 0.000 0.970 267 S CB -0.610 62.585 63.200 -0.007 0.000 0.830 267 S HN 0.775 nan 8.310 nan 0.000 0.473 268 A N 1.832 124.742 122.820 0.150 0.000 1.858 268 A HA -0.020 4.300 4.320 0.000 0.000 0.216 268 A C 2.465 180.092 177.584 0.072 0.000 1.190 268 A CA 1.961 54.068 52.037 0.116 0.000 0.617 268 A CB -1.605 17.438 19.000 0.072 0.000 0.827 268 A HN 0.572 nan 8.150 nan 0.000 0.443 269 S N -0.474 115.261 115.700 0.059 0.000 2.380 269 S HA -0.170 4.300 4.470 0.000 0.000 0.229 269 S C 2.105 176.734 174.600 0.048 0.000 1.043 269 S CA 1.883 60.108 58.200 0.043 0.000 1.038 269 S CB -0.468 62.754 63.200 0.036 0.000 0.872 269 S HN 0.856 nan 8.310 nan 0.000 0.456 270 A N 0.475 123.340 122.820 0.074 0.000 1.968 270 A HA 0.102 4.422 4.320 0.000 0.000 0.217 270 A C 2.082 179.707 177.584 0.069 0.000 1.169 270 A CA 1.326 53.412 52.037 0.081 0.000 0.638 270 A CB -0.606 18.464 19.000 0.117 0.000 0.812 270 A HN 0.538 nan 8.150 nan 0.000 0.446 271 L N -0.437 120.821 121.223 0.059 0.000 2.023 271 L HA -0.018 4.322 4.340 0.000 0.000 0.205 271 L C 2.210 179.057 176.870 -0.039 0.000 1.073 271 L CA 1.656 56.465 54.840 -0.051 0.000 0.745 271 L CB -0.360 41.602 42.059 -0.162 0.000 0.900 271 L HN 0.397 nan 8.230 nan 0.000 0.435 272 L N -1.242 119.970 121.223 -0.019 0.000 2.121 272 L HA 0.393 4.733 4.340 0.000 0.000 0.200 272 L C 0.998 177.867 176.870 -0.000 0.000 1.132 272 L CA 0.417 55.246 54.840 -0.018 0.000 0.782 272 L CB -0.922 41.127 42.059 -0.017 0.000 0.940 272 L HN 0.389 nan 8.230 nan 0.000 0.458 273 G N -0.345 108.463 108.800 0.013 0.000 2.406 273 G HA2 -0.089 3.871 3.960 0.000 0.000 0.680 273 G HA3 -0.089 3.871 3.960 0.000 0.000 0.680 273 G C -0.257 174.657 174.900 0.023 0.000 1.338 273 G CA -0.179 44.933 45.100 0.019 0.000 0.941 273 G HN 0.260 nan 8.290 nan 0.000 0.633 274 I N -1.105 119.478 120.570 0.020 0.000 3.783 274 I HA 0.359 4.529 4.170 0.000 0.000 0.310 274 I C 0.992 177.119 176.117 0.016 0.000 1.274 274 I CA 0.132 61.443 61.300 0.019 0.000 1.294 274 I CB -0.618 37.390 38.000 0.014 0.000 1.051 274 I HN 0.513 nan 8.210 nan 0.000 0.435 275 R N 3.006 123.518 120.500 0.019 0.000 2.538 275 R HA 0.074 4.415 4.340 0.000 0.000 0.282 275 R C 0.843 177.153 176.300 0.017 0.000 1.009 275 R CA 0.478 56.587 56.100 0.014 0.000 1.063 275 R CB 0.370 30.685 30.300 0.025 0.000 0.945 275 R HN 0.540 nan 8.270 nan 0.000 0.414 276 S N 3.508 119.195 115.700 -0.023 0.000 2.600 276 S HA 0.039 4.509 4.470 0.000 0.000 0.265 276 S C 1.410 176.000 174.600 -0.017 0.000 1.325 276 S CA -0.870 57.296 58.200 -0.056 0.000 1.002 276 S CB 0.541 63.630 63.200 -0.186 0.000 0.921 276 S HN 0.901 nan 8.310 nan 0.000 0.554 277 W N 0.931 122.219 121.300 -0.020 0.000 2.374 277 W HA -0.141 4.519 4.660 0.000 0.000 0.288 277 W C 1.077 177.545 176.519 -0.085 0.000 1.218 277 W CA 1.051 58.397 57.345 0.002 0.000 1.245 277 W CB -1.069 28.452 29.460 0.101 0.000 1.126 277 W HN 0.642 nan 8.180 nan 0.000 0.545 278 Q N 1.215 120.444 119.800 -0.951 0.000 2.079 278 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 278 Q C 2.390 178.169 176.000 -0.369 0.000 0.974 278 Q CA 3.244 58.377 55.803 -1.116 0.000 0.840 278 Q CB -0.873 27.164 28.738 -1.168 0.000 0.898 278 Q HN 0.137 nan 8.270 nan 0.000 0.430 279 T N 0.307 114.737 114.554 -0.208 0.000 2.746 279 T HA -0.133 4.217 4.350 0.000 0.000 0.267 279 T C 1.646 176.358 174.700 0.020 0.000 1.039 279 T CA 1.338 63.406 62.100 -0.053 0.000 1.142 279 T CB -0.106 68.741 68.868 -0.035 0.000 0.866 279 T HN 0.231 nan 8.240 nan 0.000 0.444 280 R N 0.997 121.526 120.500 0.049 0.000 2.075 280 R HA 0.106 4.447 4.340 0.000 0.000 0.232 280 R C 2.836 179.222 176.300 0.143 0.000 1.126 280 R CA 1.189 57.354 56.100 0.110 0.000 0.963 280 R CB -0.473 29.920 30.300 0.154 0.000 0.858 280 R HN 0.326 nan 8.270 nan 0.000 0.435 281 A N 1.226 124.148 122.820 0.170 0.000 1.978 281 A HA -0.131 4.189 4.320 0.000 0.000 0.220 281 A C 2.102 179.841 177.584 0.258 0.000 1.170 281 A CA 1.196 53.377 52.037 0.239 0.000 0.636 281 A CB -0.519 18.643 19.000 0.270 0.000 0.810 281 A HN 0.206 nan 8.150 nan 0.000 0.448 282 L N -0.701 120.654 121.223 0.220 0.000 2.362 282 L HA -0.078 4.262 4.340 0.000 0.000 0.219 282 L C 2.239 179.187 176.870 0.129 0.000 1.134 282 L CA 0.371 55.331 54.840 0.199 0.000 0.807 282 L CB -0.290 41.865 42.059 0.159 0.000 0.927 282 L HN 0.391 nan 8.230 nan 0.000 0.447 283 L N -0.611 120.680 121.223 0.114 0.000 2.201 283 L HA -0.191 4.149 4.340 0.000 0.000 0.212 283 L C 2.339 179.264 176.870 0.091 0.000 1.105 283 L CA 1.044 55.939 54.840 0.091 0.000 0.775 283 L CB -0.234 41.874 42.059 0.082 0.000 0.913 283 L HN 0.252 nan 8.230 nan 0.000 0.440 284 I N -0.069 120.567 120.570 0.109 0.000 2.142 284 I HA -0.329 3.841 4.170 0.000 0.000 0.240 284 I C 2.659 178.829 176.117 0.087 0.000 1.078 284 I CA 1.439 62.797 61.300 0.097 0.000 1.343 284 I CB -0.356 37.714 38.000 0.116 0.000 1.046 284 I HN 0.203 nan 8.210 nan 0.000 0.405 285 K N 1.421 121.880 120.400 0.098 0.000 2.097 285 K HA -0.174 4.146 4.320 0.000 0.000 0.206 285 K C 2.215 178.849 176.600 0.057 0.000 1.049 285 K CA 1.391 57.718 56.287 0.067 0.000 0.933 285 K CB -0.101 32.433 32.500 0.058 0.000 0.717 285 K HN 0.299 nan 8.250 nan 0.000 0.442 286 A N 1.454 124.315 122.820 0.068 0.000 1.877 286 A HA -0.144 4.176 4.320 0.000 0.000 0.216 286 A C 2.122 179.755 177.584 0.082 0.000 1.186 286 A CA 1.354 53.431 52.037 0.066 0.000 0.620 286 A CB -0.647 18.393 19.000 0.067 0.000 0.822 286 A HN 0.330 nan 8.150 nan 0.000 0.443 287 L N -0.630 120.650 121.223 0.094 0.000 2.046 287 L HA -0.188 4.152 4.340 0.000 0.000 0.208 287 L C 2.513 179.462 176.870 0.131 0.000 1.077 287 L CA 1.252 56.176 54.840 0.140 0.000 0.747 287 L CB -0.505 41.618 42.059 0.108 0.000 0.896 287 L HN 0.401 nan 8.230 nan 0.000 0.432 288 I N -0.113 120.502 120.570 0.075 0.000 2.163 288 I HA -0.332 3.838 4.170 0.000 0.000 0.243 288 I C 2.061 178.180 176.117 0.004 0.000 1.085 288 I CA 1.391 62.713 61.300 0.036 0.000 1.347 288 I CB -0.432 37.583 38.000 0.024 0.000 1.044 288 I HN 0.276 nan 8.210 nan 0.000 0.408 289 D N 0.263 120.670 120.400 0.012 0.000 2.178 289 D HA -0.163 4.477 4.640 0.000 0.000 0.201 289 D C 2.115 178.400 176.300 -0.026 0.000 0.980 289 D CA 0.929 54.925 54.000 -0.007 0.000 0.842 289 D CB -0.261 40.542 40.800 0.005 0.000 0.948 289 D HN 0.335 nan 8.370 nan 0.000 0.472 290 Q N -0.551 119.247 119.800 -0.003 0.000 2.482 290 Q HA 0.105 4.445 4.340 0.000 0.000 0.209 290 Q C 1.089 176.918 176.000 -0.285 0.000 0.961 290 Q CA 0.695 56.478 55.803 -0.032 0.000 0.945 290 Q CB 0.687 29.517 28.738 0.153 0.000 1.012 290 Q HN 0.392 nan 8.270 nan 0.000 0.515 291 G N 0.168 108.805 108.800 -0.272 0.000 2.144 291 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 291 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 291 G C 0.015 174.608 174.900 -0.511 0.000 0.988 291 G CA -0.191 44.660 45.100 -0.414 0.000 0.659 291 G HN 0.417 nan 8.290 nan 0.000 0.522 292 Y N 0.560 120.853 120.300 -0.011 0.000 2.774 292 Y HA 0.340 4.890 4.550 0.000 0.000 0.305 292 Y C 2.433 178.321 175.900 -0.020 0.000 1.067 292 Y CA 0.023 58.113 58.100 -0.016 0.000 1.304 292 Y CB -0.147 38.304 38.460 -0.016 0.000 1.209 292 Y HN 0.428 nan 8.280 nan 0.000 0.543 293 M N -1.236 118.401 119.600 0.062 0.000 2.202 293 M HA -0.187 4.293 4.480 0.000 0.000 0.262 293 M C 1.262 177.578 176.300 0.028 0.000 1.063 293 M CA 1.868 57.189 55.300 0.035 0.000 1.097 293 M CB -0.367 32.236 32.600 0.005 0.000 1.382 293 M HN 0.077 nan 8.290 nan 0.000 0.413 294 K N 0.266 120.687 120.400 0.036 0.000 2.504 294 K HA -0.006 4.314 4.320 0.000 0.000 0.195 294 K C 1.148 177.757 176.600 0.015 0.000 1.036 294 K CA 0.560 56.859 56.287 0.020 0.000 0.984 294 K CB 0.092 32.603 32.500 0.020 0.000 0.788 294 K HN 0.517 nan 8.250 nan 0.000 0.488 295 Q N 0.115 119.937 119.800 0.038 0.000 2.198 295 Q HA 0.240 4.580 4.340 0.000 0.000 0.209 295 Q C 0.054 176.027 176.000 -0.045 0.000 0.848 295 Q CA 0.172 55.973 55.803 -0.003 0.000 0.974 295 Q CB 0.593 29.339 28.738 0.014 0.000 1.115 295 Q HN 0.272 nan 8.270 nan 0.000 0.494 296 I N 1.298 121.845 120.570 -0.039 0.000 2.377 296 I HA 0.354 4.524 4.170 0.000 0.000 0.293 296 I C -0.439 175.620 176.117 -0.097 0.000 0.987 296 I CA -0.686 60.582 61.300 -0.053 0.000 1.185 296 I CB 1.438 39.431 38.000 -0.012 0.000 1.341 296 I HN -0.136 nan 8.210 nan 0.000 0.455 297 L N 6.521 127.669 121.223 -0.125 0.000 2.365 297 L HA 0.669 5.009 4.340 0.000 0.000 0.273 297 L C -0.869 175.957 176.870 -0.075 0.000 1.000 297 L CA -0.919 53.838 54.840 -0.138 0.000 0.819 297 L CB 2.278 44.192 42.059 -0.241 0.000 1.284 297 L HN 0.254 nan 8.230 nan 0.000 0.418 298 V N 1.551 121.437 119.914 -0.045 0.000 2.604 298 V HA 0.737 4.857 4.120 0.000 0.000 0.305 298 V C -0.269 175.856 176.094 0.050 0.000 1.043 298 V CA -0.232 62.075 62.300 0.012 0.000 0.888 298 V CB 1.946 33.785 31.823 0.025 0.000 0.995 298 V HN 0.860 nan 8.190 nan 0.000 0.429 299 S N 1.821 117.579 115.700 0.097 0.000 2.727 299 S HA 0.443 4.913 4.470 0.000 0.000 0.278 299 S C 0.128 174.844 174.600 0.192 0.000 1.186 299 S CA -0.581 57.708 58.200 0.148 0.000 0.836 299 S CB 1.848 65.141 63.200 0.155 0.000 1.186 299 S HN 0.785 nan 8.310 nan 0.000 0.499 300 N N 0.754 119.599 118.700 0.241 0.000 2.348 300 N HA 0.074 4.814 4.740 0.000 0.000 0.183 300 N C -0.731 175.055 175.510 0.460 0.000 1.094 300 N CA 0.241 53.476 53.050 0.310 0.000 0.885 300 N CB 0.068 38.708 38.487 0.254 0.000 1.065 300 N HN 0.715 nan 8.380 nan 0.000 0.472 301 D N 0.287 120.926 120.400 0.398 0.000 2.689 301 D HA -0.189 4.451 4.640 0.000 0.000 0.237 301 D C -0.531 176.096 176.300 0.544 0.000 1.148 301 D CA 0.412 54.706 54.000 0.489 0.000 0.656 301 D CB -1.071 39.921 40.800 0.320 0.000 1.050 301 D HN 0.390 nan 8.370 nan 0.000 0.426 302 W N -0.102 121.279 121.300 0.135 0.000 2.225 302 W HA 0.618 5.278 4.660 0.000 0.000 0.377 302 W C 0.314 176.730 176.519 -0.172 0.000 1.418 302 W CA -0.688 56.623 57.345 -0.057 0.000 1.562 302 W CB 0.806 30.177 29.460 -0.148 0.000 1.297 302 W HN 0.153 nan 8.180 nan 0.000 0.686 303 L N -0.882 119.918 121.223 -0.705 0.000 2.710 303 L HA 0.413 4.753 4.340 0.000 0.000 0.260 303 L C -1.355 175.029 176.870 -0.811 0.000 0.993 303 L CA -0.800 53.647 54.840 -0.655 0.000 0.877 303 L CB 1.521 43.259 42.059 -0.536 0.000 1.461 303 L HN 0.378 nan 8.230 nan 0.000 0.413 304 F N 0.231 120.158 119.950 -0.039 0.000 2.724 304 F HA 0.575 5.102 4.527 0.000 0.000 0.306 304 F C 1.229 177.059 175.800 0.050 0.000 1.100 304 F CA 0.077 58.091 58.000 0.022 0.000 1.255 304 F CB 1.214 40.242 39.000 0.046 0.000 1.072 304 F HN 0.683 nan 8.300 nan 0.000 0.589 305 G N -0.477 108.416 108.800 0.155 0.000 2.667 305 G HA2 0.507 4.467 3.960 0.000 0.000 0.298 305 G HA3 0.507 4.467 3.960 0.000 0.000 0.298 305 G C -2.071 173.043 174.900 0.357 0.000 1.377 305 G CA -0.366 44.925 45.100 0.318 0.000 0.964 305 G HN -0.151 nan 8.290 nan 0.000 0.493 306 F N 2.594 122.730 119.950 0.310 0.000 3.228 306 F HA 0.355 4.882 4.527 0.000 0.000 0.390 306 F C 0.925 176.821 175.800 0.161 0.000 1.235 306 F CA -1.622 56.451 58.000 0.121 0.000 1.236 306 F CB 1.288 40.277 39.000 -0.020 0.000 1.855 306 F HN 0.460 nan 8.300 nan 0.000 0.647 307 S N 0.176 116.028 115.700 0.252 0.000 2.524 307 S HA 0.001 4.471 4.470 0.000 0.000 0.216 307 S C 1.193 175.502 174.600 -0.485 0.000 0.987 307 S CA 0.651 58.635 58.200 -0.359 0.000 0.909 307 S CB -0.254 62.410 63.200 -0.893 0.000 0.781 307 S HN 0.440 nan 8.310 nan 0.000 0.521 308 S N 0.071 115.653 115.700 -0.198 0.000 2.685 308 S HA 0.401 4.872 4.470 0.000 0.000 0.240 308 S C -0.373 174.170 174.600 -0.095 0.000 0.967 308 S CA -0.642 57.486 58.200 -0.120 0.000 1.009 308 S CB -0.676 62.589 63.200 0.108 0.000 0.776 308 S HN 0.560 nan 8.310 nan 0.000 0.467 309 Y N 0.732 120.678 120.300 -0.591 0.000 2.889 309 Y HA 0.557 5.108 4.550 0.000 0.000 0.317 309 Y C -0.231 175.443 175.900 -0.377 0.000 1.414 309 Y CA -1.902 55.836 58.100 -0.604 0.000 1.091 309 Y CB 0.997 38.697 38.460 -1.267 0.000 1.358 309 Y HN 0.138 nan 8.280 nan 0.000 0.487 310 V N 0.623 119.992 119.914 -0.907 0.000 2.999 310 V HA 0.252 4.372 4.120 0.000 0.000 0.307 310 V C 0.081 176.038 176.094 -0.229 0.000 1.084 310 V CA -0.425 61.580 62.300 -0.491 0.000 1.155 310 V CB -0.194 31.327 31.823 -0.503 0.000 0.975 310 V HN 0.755 nan 8.190 nan 0.000 0.490 311 T N 4.497 118.976 114.554 -0.124 0.000 2.940 311 T HA 0.153 4.503 4.350 0.000 0.000 0.309 311 T C 0.981 175.618 174.700 -0.105 0.000 1.056 311 T CA 1.128 63.183 62.100 -0.076 0.000 1.137 311 T CB -0.349 68.473 68.868 -0.077 0.000 0.976 311 T HN 1.120 nan 8.240 nan 0.000 0.547 312 N N -0.635 117.988 118.700 -0.128 0.000 2.863 312 N HA -0.196 4.545 4.740 0.000 0.000 0.245 312 N C 0.813 176.307 175.510 -0.026 0.000 1.001 312 N CA 0.463 53.461 53.050 -0.087 0.000 0.901 312 N CB -1.080 37.358 38.487 -0.081 0.000 1.124 312 N HN 0.536 nan 8.380 nan 0.000 0.582 313 I N 0.565 121.130 120.570 -0.008 0.000 2.399 313 I HA -0.215 3.955 4.170 0.000 0.000 0.254 313 I C 2.003 178.163 176.117 0.072 0.000 1.146 313 I CA 1.566 62.901 61.300 0.058 0.000 1.412 313 I CB -0.146 37.930 38.000 0.126 0.000 1.076 313 I HN 0.322 nan 8.210 nan 0.000 0.432 314 M N -0.346 119.298 119.600 0.074 0.000 2.159 314 M HA -0.200 4.281 4.480 0.000 0.000 0.263 314 M C 1.761 178.097 176.300 0.060 0.000 1.063 314 M CA 1.556 56.897 55.300 0.069 0.000 1.110 314 M CB -1.141 31.517 32.600 0.097 0.000 1.374 314 M HN 0.243 nan 8.290 nan 0.000 0.411 315 D N 0.001 120.428 120.400 0.044 0.000 2.144 315 D HA -0.108 4.532 4.640 0.000 0.000 0.199 315 D C 2.168 178.501 176.300 0.054 0.000 0.984 315 D CA 1.033 55.061 54.000 0.047 0.000 0.834 315 D CB -0.309 40.504 40.800 0.021 0.000 0.955 315 D HN 0.181 nan 8.370 nan 0.000 0.465 316 V N 1.070 121.012 119.914 0.046 0.000 2.270 316 V HA -0.238 3.882 4.120 0.000 0.000 0.245 316 V C 2.573 178.706 176.094 0.066 0.000 1.043 316 V CA 1.391 63.719 62.300 0.048 0.000 1.014 316 V CB -0.427 31.422 31.823 0.044 0.000 0.645 316 V HN 0.178 nan 8.190 nan 0.000 0.447 317 M N -0.237 119.397 119.600 0.057 0.000 2.108 317 M HA -0.200 4.280 4.480 0.000 0.000 0.261 317 M C 1.974 178.459 176.300 0.310 0.000 1.066 317 M CA 1.887 57.241 55.300 0.090 0.000 1.107 317 M CB -0.700 31.777 32.600 -0.204 0.000 1.356 317 M HN 0.327 nan 8.290 nan 0.000 0.406 318 D N -0.102 120.447 120.400 0.249 0.000 2.178 318 D HA -0.091 4.549 4.640 0.000 0.000 0.202 318 D C 2.069 178.457 176.300 0.147 0.000 0.974 318 D CA 1.017 55.180 54.000 0.272 0.000 0.841 318 D CB -0.275 40.654 40.800 0.215 0.000 0.953 318 D HN 0.329 nan 8.370 nan 0.000 0.478 319 R N 0.317 120.880 120.500 0.104 0.000 2.081 319 R HA -0.065 4.275 4.340 0.000 0.000 0.235 319 R C 2.354 178.681 176.300 0.046 0.000 1.131 319 R CA 0.601 56.738 56.100 0.063 0.000 0.960 319 R CB -0.278 30.052 30.300 0.050 0.000 0.856 319 R HN 0.065 nan 8.270 nan 0.000 0.436 320 V N 1.213 121.161 119.914 0.057 0.000 2.261 320 V HA -0.190 3.930 4.120 0.000 0.000 0.246 320 V C 0.853 176.908 176.094 -0.066 0.000 1.047 320 V CA 1.484 63.795 62.300 0.018 0.000 1.015 320 V CB -0.403 31.442 31.823 0.036 0.000 0.642 320 V HN 0.327 nan 8.190 nan 0.000 0.446 321 N N -0.079 118.568 118.700 -0.089 0.000 2.904 321 N HA 0.249 4.989 4.740 0.000 0.000 0.257 321 N C -2.114 173.224 175.510 -0.287 0.000 1.363 321 N CA -1.961 50.858 53.050 -0.385 0.000 0.856 321 N CB 1.457 39.338 38.487 -1.010 0.000 1.166 321 N HN 0.094 nan 8.380 nan 0.000 0.499 322 P HA 0.008 nan 4.420 nan 0.000 0.226 322 P C 0.377 177.627 177.300 -0.082 0.000 1.153 322 P CA 0.783 63.854 63.100 -0.049 0.000 0.777 322 P CB 0.450 32.143 31.700 -0.012 0.000 0.794 323 D N -0.667 119.649 120.400 -0.139 0.000 2.264 323 D HA -0.025 4.615 4.640 0.000 0.000 0.208 323 D C 1.689 177.868 176.300 -0.202 0.000 0.966 323 D CA 1.426 55.354 54.000 -0.120 0.000 0.864 323 D CB -0.460 40.303 40.800 -0.062 0.000 0.933 323 D HN 0.122 nan 8.370 nan 0.000 0.499 324 G N 1.362 109.872 108.800 -0.483 0.000 2.611 324 G HA2 -0.406 3.554 3.960 0.000 0.000 0.301 324 G HA3 -0.406 3.554 3.960 0.000 0.000 0.301 324 G C 1.021 175.586 174.900 -0.558 0.000 1.233 324 G CA 0.524 45.155 45.100 -0.782 0.000 0.993 324 G HN 0.268 nan 8.290 nan 0.000 0.553 325 M N 1.360 120.874 119.600 -0.143 0.000 2.549 325 M HA 0.113 4.593 4.480 0.000 0.000 0.260 325 M C 2.666 178.973 176.300 0.013 0.000 1.076 325 M CA 1.516 56.827 55.300 0.018 0.000 1.090 325 M CB -0.167 32.528 32.600 0.158 0.000 1.418 325 M HN 0.696 nan 8.290 nan 0.000 0.486 326 A N -0.622 122.178 122.820 -0.033 0.000 2.238 326 A HA -0.048 4.272 4.320 0.000 0.000 0.208 326 A C 1.773 179.304 177.584 -0.087 0.000 1.177 326 A CA 0.204 52.204 52.037 -0.062 0.000 0.804 326 A CB -0.824 18.133 19.000 -0.072 0.000 0.823 326 A HN 0.526 nan 8.150 nan 0.000 0.482 327 F N 0.776 120.582 119.950 -0.241 0.000 2.134 327 F HA -0.212 4.315 4.527 0.000 0.000 0.299 327 F C 1.886 177.556 175.800 -0.216 0.000 1.097 327 F CA 1.572 59.390 58.000 -0.304 0.000 1.264 327 F CB 0.022 38.768 39.000 -0.424 0.000 1.001 327 F HN 0.177 nan 8.300 nan 0.000 0.479 328 I N 1.773 122.328 120.570 -0.025 0.000 2.076 328 I HA -0.220 3.950 4.170 0.000 0.000 0.237 328 I C -0.308 175.783 176.117 -0.044 0.000 1.059 328 I CA 1.835 63.131 61.300 -0.007 0.000 1.317 328 I CB -3.015 35.097 38.000 0.187 0.000 1.037 328 I HN 0.130 nan 8.210 nan 0.000 0.398 329 P HA -0.086 nan 4.420 nan 0.000 0.219 329 P C 2.169 179.383 177.300 -0.143 0.000 1.150 329 P CA 1.388 64.440 63.100 -0.080 0.000 0.814 329 P CB 0.027 31.525 31.700 -0.337 0.000 0.787 330 L N -1.657 119.438 121.223 -0.212 0.000 2.209 330 L HA 0.057 4.397 4.340 0.000 0.000 0.207 330 L C 2.681 179.379 176.870 -0.286 0.000 1.094 330 L CA 0.913 55.623 54.840 -0.216 0.000 0.790 330 L CB -0.316 41.621 42.059 -0.203 0.000 0.932 330 L HN -0.113 nan 8.230 nan 0.000 0.447 331 R N -0.985 119.200 120.500 -0.525 0.000 2.144 331 R HA 0.146 4.486 4.340 0.000 0.000 0.195 331 R C 2.110 178.118 176.300 -0.488 0.000 1.077 331 R CA 0.590 56.269 56.100 -0.702 0.000 1.120 331 R CB -0.545 28.840 30.300 -1.525 0.000 1.060 331 R HN 0.050 nan 8.270 nan 0.000 0.520 332 V N 2.307 121.899 119.914 -0.537 0.000 2.379 332 V HA -0.139 3.981 4.120 0.000 0.000 0.245 332 V C 2.377 178.553 176.094 0.136 0.000 1.044 332 V CA 1.332 63.575 62.300 -0.095 0.000 1.036 332 V CB -0.356 31.436 31.823 -0.051 0.000 0.664 332 V HN 0.090 nan 8.190 nan 0.000 0.453 333 I N 0.132 120.741 120.570 0.065 0.000 2.315 333 I HA -0.079 4.091 4.170 0.000 0.000 0.248 333 I C -0.026 176.153 176.117 0.104 0.000 1.117 333 I CA 1.446 62.811 61.300 0.110 0.000 1.404 333 I CB -2.540 35.538 38.000 0.130 0.000 1.071 333 I HN 0.339 nan 8.210 nan 0.000 0.419 334 P HA -0.156 nan 4.420 nan 0.000 0.219 334 P C 1.969 179.353 177.300 0.140 0.000 1.150 334 P CA 1.074 64.223 63.100 0.082 0.000 0.814 334 P CB -0.147 31.584 31.700 0.052 0.000 0.787 335 F N 0.300 120.299 119.950 0.082 0.000 2.113 335 F HA -0.144 4.383 4.527 0.000 0.000 0.297 335 F C 1.869 177.721 175.800 0.087 0.000 1.103 335 F CA 1.455 59.536 58.000 0.135 0.000 1.248 335 F CB -0.886 38.302 39.000 0.313 0.000 0.999 335 F HN -0.270 nan 8.300 nan 0.000 0.475 336 L N 0.103 121.397 121.223 0.118 0.000 2.046 336 L HA -0.212 4.128 4.340 0.000 0.000 0.208 336 L C 2.753 179.577 176.870 -0.076 0.000 1.077 336 L CA 1.682 56.514 54.840 -0.013 0.000 0.747 336 L CB -0.749 41.377 42.059 0.112 0.000 0.896 336 L HN 0.111 nan 8.230 nan 0.000 0.432 337 R N 0.371 120.858 120.500 -0.022 0.000 2.091 337 R HA -0.240 4.101 4.340 0.000 0.000 0.238 337 R C 2.188 178.447 176.300 -0.070 0.000 1.136 337 R CA 1.824 57.906 56.100 -0.030 0.000 0.959 337 R CB -0.069 30.231 30.300 0.001 0.000 0.856 337 R HN 0.249 nan 8.270 nan 0.000 0.437 338 E N 0.174 120.315 120.200 -0.098 0.000 2.153 338 E HA -0.130 4.220 4.350 0.000 0.000 0.194 338 E C 1.095 177.586 176.600 -0.181 0.000 0.988 338 E CA 1.114 57.442 56.400 -0.121 0.000 0.811 338 E CB 0.273 29.905 29.700 -0.113 0.000 0.746 338 E HN 0.103 nan 8.360 nan 0.000 0.466 339 K N -1.062 119.173 120.400 -0.275 0.000 2.505 339 K HA 0.101 4.421 4.320 0.000 0.000 0.192 339 K C 0.872 177.387 176.600 -0.141 0.000 1.025 339 K CA 0.753 56.884 56.287 -0.260 0.000 1.086 339 K CB 0.824 33.093 32.500 -0.386 0.000 0.840 339 K HN 0.290 nan 8.250 nan 0.000 0.514 340 G N 0.795 109.533 108.800 -0.103 0.000 2.179 340 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 340 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 340 G C 0.139 175.011 174.900 -0.046 0.000 0.990 340 G CA -0.096 44.966 45.100 -0.064 0.000 0.646 340 G HN 0.102 nan 8.290 nan 0.000 0.517 341 V N 3.233 123.119 119.914 -0.046 0.000 2.479 341 V HA 0.351 4.471 4.120 0.000 0.000 0.281 341 V C -1.110 174.975 176.094 -0.015 0.000 1.031 341 V CA -0.923 61.363 62.300 -0.023 0.000 1.038 341 V CB 0.854 32.672 31.823 -0.009 0.000 0.981 341 V HN 0.241 nan 8.190 nan 0.000 0.478 342 P HA 0.075 nan 4.420 nan 0.000 0.271 342 P C 0.745 178.046 177.300 0.000 0.000 1.218 342 P CA -0.193 62.903 63.100 -0.008 0.000 0.780 342 P CB 0.723 32.417 31.700 -0.009 0.000 0.901 343 Q N 1.492 121.295 119.800 0.004 0.000 2.142 343 Q HA -0.285 4.055 4.340 0.000 0.000 0.213 343 Q C 1.309 177.316 176.000 0.011 0.000 1.004 343 Q CA 2.339 58.150 55.803 0.012 0.000 0.883 343 Q CB -0.087 28.658 28.738 0.012 0.000 0.939 343 Q HN 0.456 nan 8.270 nan 0.000 0.413 344 E N -0.848 119.355 120.200 0.005 0.000 2.110 344 E HA -0.111 4.239 4.350 0.000 0.000 0.193 344 E C 1.991 178.589 176.600 -0.003 0.000 0.988 344 E CA 1.704 58.105 56.400 0.001 0.000 0.804 344 E CB -0.428 29.271 29.700 -0.002 0.000 0.745 344 E HN 0.324 nan 8.360 nan 0.000 0.458 345 T N 0.699 115.251 114.554 -0.004 0.000 2.821 345 T HA -0.041 4.309 4.350 0.000 0.000 0.267 345 T C 1.761 176.456 174.700 -0.007 0.000 1.046 345 T CA 0.783 62.879 62.100 -0.007 0.000 1.139 345 T CB -0.150 68.714 68.868 -0.006 0.000 0.871 345 T HN 0.067 nan 8.240 nan 0.000 0.454 346 L N 0.489 121.712 121.223 0.001 0.000 2.179 346 L HA 0.097 4.437 4.340 0.000 0.000 0.208 346 L C 2.917 179.777 176.870 -0.017 0.000 1.096 346 L CA 0.771 55.614 54.840 0.004 0.000 0.779 346 L CB -0.501 41.576 42.059 0.030 0.000 0.922 346 L HN 0.212 nan 8.230 nan 0.000 0.443 347 A N 0.301 123.118 122.820 -0.006 0.000 1.929 347 A HA -0.021 4.299 4.320 0.000 0.000 0.216 347 A C 2.406 179.965 177.584 -0.042 0.000 1.176 347 A CA 1.336 53.365 52.037 -0.013 0.000 0.628 347 A CB -1.071 17.936 19.000 0.012 0.000 0.816 347 A HN 0.391 nan 8.150 nan 0.000 0.444 348 G N 0.189 108.970 108.800 -0.031 0.000 2.440 348 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 348 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 348 G C 1.505 176.371 174.900 -0.057 0.000 1.154 348 G CA 1.238 46.318 45.100 -0.035 0.000 0.767 348 G HN 0.470 nan 8.290 nan 0.000 0.552 349 I N 1.230 121.759 120.570 -0.068 0.000 2.353 349 I HA -0.092 4.078 4.170 0.000 0.000 0.248 349 I C 3.010 179.031 176.117 -0.161 0.000 1.119 349 I CA 1.655 62.902 61.300 -0.089 0.000 1.417 349 I CB -0.105 37.856 38.000 -0.064 0.000 1.078 349 I HN 0.324 nan 8.210 nan 0.000 0.421 350 T N -3.031 111.374 114.554 -0.249 0.000 3.051 350 T HA 0.120 4.470 4.350 0.000 0.000 0.255 350 T C 1.455 175.902 174.700 -0.423 0.000 1.085 350 T CA 0.410 62.201 62.100 -0.515 0.000 1.109 350 T CB 0.147 68.442 68.868 -0.954 0.000 0.921 350 T HN 0.096 nan 8.240 nan 0.000 0.488 351 V N 0.921 120.709 119.914 -0.209 0.000 2.950 351 V HA 0.057 4.177 4.120 0.000 0.000 0.231 351 V C 2.784 178.848 176.094 -0.050 0.000 1.205 351 V CA 1.197 63.439 62.300 -0.097 0.000 1.239 351 V CB -0.227 31.577 31.823 -0.033 0.000 1.050 351 V HN 0.389 nan 8.190 nan 0.000 0.498 352 T N 0.902 115.430 114.554 -0.044 0.000 2.812 352 T HA -0.112 4.238 4.350 0.000 0.000 0.264 352 T C 1.772 176.464 174.700 -0.013 0.000 1.042 352 T CA 1.606 63.694 62.100 -0.021 0.000 1.140 352 T CB -0.275 68.582 68.868 -0.017 0.000 0.870 352 T HN 0.319 nan 8.240 nan 0.000 0.445 353 N N 1.542 120.225 118.700 -0.028 0.000 2.084 353 N HA -0.032 4.708 4.740 0.000 0.000 0.190 353 N C -0.991 174.534 175.510 0.025 0.000 1.030 353 N CA 1.089 54.129 53.050 -0.016 0.000 0.849 353 N CB -1.549 36.905 38.487 -0.055 0.000 1.012 353 N HN 0.311 nan 8.380 nan 0.000 0.423 354 P HA -0.053 nan 4.420 nan 0.000 0.216 354 P C 1.027 178.387 177.300 0.100 0.000 1.150 354 P CA 1.498 64.644 63.100 0.077 0.000 0.837 354 P CB -0.045 31.665 31.700 0.017 0.000 0.786 355 A N -0.238 122.608 122.820 0.044 0.000 1.873 355 A HA -0.189 4.131 4.320 0.000 0.000 0.215 355 A C 2.434 180.034 177.584 0.026 0.000 1.186 355 A CA 1.442 53.493 52.037 0.023 0.000 0.616 355 A CB -1.200 17.804 19.000 0.006 0.000 0.823 355 A HN -0.013 nan 8.150 nan 0.000 0.442 356 R N -1.784 118.740 120.500 0.040 0.000 2.096 356 R HA -0.190 4.150 4.340 0.000 0.000 0.240 356 R C 1.980 178.325 176.300 0.075 0.000 1.139 356 R CA 1.978 58.103 56.100 0.042 0.000 0.952 356 R CB -0.467 29.859 30.300 0.044 0.000 0.854 356 R HN 0.519 nan 8.270 nan 0.000 0.436 357 F N 1.075 120.995 119.950 -0.050 0.000 2.075 357 F HA -0.155 4.373 4.527 0.001 0.000 0.297 357 F C 1.844 177.608 175.800 -0.061 0.000 1.113 357 F CA 1.550 59.517 58.000 -0.056 0.000 1.218 357 F CB -0.384 38.586 39.000 -0.050 0.000 0.984 357 F HN -0.023 nan 8.300 nan 0.000 0.472 358 L N -0.485 120.672 121.223 -0.109 0.000 2.313 358 L HA -0.031 4.309 4.340 0.000 0.000 0.214 358 L C 1.038 177.800 176.870 -0.181 0.000 1.119 358 L CA 0.154 54.860 54.840 -0.223 0.000 0.809 358 L CB -0.746 41.264 42.059 -0.082 0.000 0.933 358 L HN -0.104 nan 8.230 nan 0.000 0.449 359 S N 1.012 116.642 115.700 -0.116 0.000 2.596 359 S HA 0.052 4.523 4.470 0.000 0.000 0.298 359 S C -2.136 172.386 174.600 -0.130 0.000 1.255 359 S CA -0.829 57.311 58.200 -0.100 0.000 1.083 359 S CB 0.151 63.312 63.200 -0.065 0.000 0.837 359 S HN -0.024 nan 8.310 nan 0.000 0.499 360 P HA 0.133 nan 4.420 nan 0.000 0.266 360 P C -0.803 176.436 177.300 -0.101 0.000 1.215 360 P CA 0.127 63.152 63.100 -0.125 0.000 0.763 360 P CB 0.381 32.015 31.700 -0.110 0.000 0.806 361 T N 4.592 119.082 114.554 -0.107 0.000 2.965 361 T HA 0.386 4.736 4.350 0.000 0.000 0.306 361 T C -0.008 174.646 174.700 -0.077 0.000 0.991 361 T CA -0.570 61.480 62.100 -0.082 0.000 1.001 361 T CB 0.350 69.172 68.868 -0.077 0.000 0.984 361 T HN 0.099 nan 8.240 nan 0.000 0.446 362 L N 2.408 123.594 121.223 -0.062 0.000 2.395 362 L HA 0.511 4.851 4.340 0.000 0.000 0.269 362 L C 1.102 177.945 176.870 -0.045 0.000 1.133 362 L CA -0.953 53.855 54.840 -0.053 0.000 0.812 362 L CB 0.677 42.709 42.059 -0.044 0.000 1.125 362 L HN 0.431 nan 8.230 nan 0.000 0.452 363 R N 1.413 121.889 120.500 -0.040 0.000 2.734 363 R HA 0.333 4.673 4.340 0.000 0.000 0.266 363 R C 0.494 176.778 176.300 -0.026 0.000 1.044 363 R CA 0.610 56.690 56.100 -0.033 0.000 1.128 363 R CB 0.568 30.851 30.300 -0.027 0.000 1.010 363 R HN 0.836 nan 8.270 nan 0.000 0.461 364 A N 0.000 122.806 122.820 -0.023 0.000 2.254 364 A HA 0.000 4.320 4.320 0.000 0.000 0.244 364 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 364 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 364 A HN 0.000 nan 8.150 nan 0.000 0.486