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_P 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 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 0.000 174.870 174.900 -0.049 0.000 0.946 34 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 35 D N -0.554 119.820 120.400 -0.045 0.000 2.369 35 D HA 0.211 4.851 4.640 0.000 0.000 0.211 35 D C 0.790 177.063 176.300 -0.044 0.000 1.077 35 D CA -0.173 53.803 54.000 -0.039 0.000 0.842 35 D CB 1.145 41.926 40.800 -0.032 0.000 0.947 35 D HN 0.225 nan 8.370 nan 0.000 0.509 36 R N 0.084 120.552 120.500 -0.053 0.000 2.604 36 R HA 0.556 4.896 4.340 0.000 0.000 0.281 36 R C -1.398 174.860 176.300 -0.071 0.000 1.020 36 R CA -0.416 55.649 56.100 -0.059 0.000 0.899 36 R CB 2.041 32.310 30.300 -0.051 0.000 1.205 36 R HN -0.091 nan 8.270 nan 0.000 0.450 37 I N 2.952 123.473 120.570 -0.081 0.000 2.354 37 I HA 0.341 4.511 4.170 0.000 0.000 0.292 37 I C -0.218 175.848 176.117 -0.085 0.000 0.989 37 I CA -0.870 60.378 61.300 -0.088 0.000 1.188 37 I CB 1.600 39.545 38.000 -0.091 0.000 1.342 37 I HN 0.414 nan 8.210 nan 0.000 0.457 38 N N 4.635 123.289 118.700 -0.077 0.000 2.470 38 N HA 0.238 4.978 4.740 0.000 0.000 0.268 38 N C -0.105 175.374 175.510 -0.052 0.000 1.136 38 N CA 0.042 53.055 53.050 -0.062 0.000 0.961 38 N CB 1.331 39.781 38.487 -0.061 0.000 1.067 38 N HN 0.697 nan 8.380 nan 0.000 0.468 39 T N -3.038 111.494 114.554 -0.037 0.000 2.883 39 T HA 0.324 4.674 4.350 0.000 0.000 0.284 39 T C 1.357 176.062 174.700 0.009 0.000 1.041 39 T CA -0.774 61.321 62.100 -0.009 0.000 1.007 39 T CB 0.639 69.514 68.868 0.011 0.000 1.220 39 T HN 0.106 nan 8.240 nan 0.000 0.552 40 V N -1.108 118.823 119.914 0.027 0.000 3.305 40 V HA 0.216 4.336 4.120 0.000 0.000 0.269 40 V C 1.783 177.897 176.094 0.033 0.000 1.157 40 V CA 0.736 63.052 62.300 0.027 0.000 1.157 40 V CB -1.265 30.576 31.823 0.029 0.000 0.772 40 V HN 0.813 nan 8.190 nan 0.000 0.498 41 R N 0.801 121.329 120.500 0.046 0.000 2.397 41 R HA 0.538 4.878 4.340 0.000 0.000 0.241 41 R C 0.921 177.241 176.300 0.034 0.000 0.914 41 R CA 0.523 56.651 56.100 0.047 0.000 1.071 41 R CB 0.789 31.133 30.300 0.073 0.000 1.116 41 R HN 0.715 nan 8.270 nan 0.000 0.524 42 G N 1.681 110.493 108.800 0.019 0.000 2.373 42 G HA2 -0.141 3.819 3.960 0.000 0.000 0.634 42 G HA3 -0.141 3.819 3.960 0.000 0.000 0.634 42 G C -3.052 171.838 174.900 -0.017 0.000 1.267 42 G CA -1.225 43.877 45.100 0.003 0.000 1.008 42 G HN -0.119 nan 8.290 nan 0.000 0.497 43 P HA 0.545 nan 4.420 nan 0.000 0.279 43 P C -0.044 177.217 177.300 -0.066 0.000 1.239 43 P CA -0.125 62.946 63.100 -0.048 0.000 0.789 43 P CB 1.037 32.714 31.700 -0.039 0.000 0.933 44 I N -0.741 119.763 120.570 -0.110 0.000 2.740 44 I HA 0.564 4.734 4.170 0.000 0.000 0.303 44 I C 0.360 176.412 176.117 -0.109 0.000 1.044 44 I CA -1.010 60.203 61.300 -0.145 0.000 1.064 44 I CB 2.209 40.010 38.000 -0.332 0.000 1.249 44 I HN 0.244 nan 8.210 nan 0.000 0.433 45 T N 1.676 116.181 114.554 -0.082 0.000 2.856 45 T HA 0.194 4.544 4.350 0.000 0.000 0.306 45 T C 1.284 175.946 174.700 -0.064 0.000 1.062 45 T CA -0.529 61.537 62.100 -0.057 0.000 1.083 45 T CB 0.812 69.660 68.868 -0.034 0.000 0.984 45 T HN 0.522 nan 8.240 nan 0.000 0.542 46 I N 2.034 122.576 120.570 -0.046 0.000 2.286 46 I HA -0.138 4.032 4.170 0.000 0.000 0.248 46 I C 2.825 178.927 176.117 -0.026 0.000 1.115 46 I CA 1.926 63.203 61.300 -0.039 0.000 1.392 46 I CB -1.906 36.076 38.000 -0.030 0.000 1.065 46 I HN 0.947 nan 8.210 nan 0.000 0.418 47 S N 0.082 115.772 115.700 -0.016 0.000 2.489 47 S HA -0.064 4.406 4.470 0.000 0.000 0.228 47 S C 1.591 176.200 174.600 0.016 0.000 0.995 47 S CA 0.385 58.586 58.200 0.002 0.000 0.934 47 S CB -0.369 62.835 63.200 0.005 0.000 0.771 47 S HN 0.510 nan 8.310 nan 0.000 0.522 48 E N 1.445 121.644 120.200 -0.002 0.000 2.268 48 E HA 0.043 4.393 4.350 0.000 0.000 0.195 48 E C 2.292 178.923 176.600 0.051 0.000 0.995 48 E CA 0.717 57.133 56.400 0.028 0.000 0.836 48 E CB -0.336 29.345 29.700 -0.033 0.000 0.763 48 E HN 0.744 nan 8.360 nan 0.000 0.491 49 A N 1.509 124.326 122.820 -0.004 0.000 1.877 49 A HA 0.000 4.320 4.320 0.000 0.000 0.216 49 A C 1.631 179.289 177.584 0.124 0.000 1.186 49 A CA 1.564 53.622 52.037 0.036 0.000 0.620 49 A CB -1.077 17.923 19.000 0.000 0.000 0.822 49 A HN 0.363 nan 8.150 nan 0.000 0.443 50 G N -1.528 107.330 108.800 0.097 0.000 2.564 50 G HA2 -0.236 3.724 3.960 0.000 0.000 0.273 50 G HA3 -0.236 3.724 3.960 0.000 0.000 0.273 50 G C 0.033 175.023 174.900 0.150 0.000 1.242 50 G CA 0.055 45.231 45.100 0.127 0.000 0.951 50 G HN 1.194 nan 8.290 nan 0.000 0.564 51 F N 2.650 122.626 119.950 0.043 0.000 2.571 51 F HA 0.494 5.021 4.527 0.000 0.000 0.384 51 F C 0.864 176.692 175.800 0.047 0.000 1.058 51 F CA 0.961 58.983 58.000 0.037 0.000 1.200 51 F CB 0.423 39.439 39.000 0.028 0.000 1.077 51 F HN 0.461 nan 8.300 nan 0.000 0.558 52 T N 7.873 122.466 114.554 0.066 0.000 2.841 52 T HA 0.433 4.783 4.350 0.000 0.000 0.285 52 T C -0.431 174.328 174.700 0.099 0.000 0.991 52 T CA -0.628 61.551 62.100 0.132 0.000 0.966 52 T CB 1.052 69.953 68.868 0.055 0.000 0.962 52 T HN 0.385 nan 8.240 nan 0.000 0.438 53 L N 3.671 125.007 121.223 0.188 0.000 2.261 53 L HA 0.316 4.656 4.340 0.000 0.000 0.289 53 L C 1.668 178.598 176.870 0.100 0.000 1.059 53 L CA -0.473 54.459 54.840 0.153 0.000 0.816 53 L CB 0.856 43.030 42.059 0.191 0.000 1.191 53 L HN 0.845 nan 8.230 nan 0.000 0.431 54 T N -2.050 112.547 114.554 0.072 0.000 3.107 54 T HA 0.027 4.377 4.350 0.000 0.000 0.249 54 T C 0.350 175.097 174.700 0.078 0.000 1.096 54 T CA 0.110 62.251 62.100 0.068 0.000 1.012 54 T CB -0.324 68.565 68.868 0.035 0.000 0.977 54 T HN 0.588 nan 8.240 nan 0.000 0.527 55 H N 0.640 119.699 119.070 -0.019 0.000 3.162 55 H HA 0.485 5.041 4.556 -0.000 0.000 0.309 55 H C -1.068 174.220 175.328 -0.067 0.000 1.156 55 H CA -0.479 55.532 56.048 -0.062 0.000 1.586 55 H CB 0.594 30.331 29.762 -0.041 0.000 1.740 55 H HN 0.059 nan 8.280 nan 0.000 0.525 56 E N 2.522 122.618 120.200 -0.173 0.000 2.458 56 E HA 0.375 4.725 4.350 0.000 0.000 0.278 56 E C -0.946 175.354 176.600 -0.499 0.000 1.004 56 E CA -0.902 55.421 56.400 -0.128 0.000 0.823 56 E CB 2.130 31.836 29.700 0.011 0.000 1.396 56 E HN 0.594 nan 8.360 nan 0.000 0.463 57 H N 0.281 119.307 119.070 -0.073 0.000 2.996 57 H HA 0.302 4.858 4.556 0.000 0.000 0.368 57 H C 0.873 176.147 175.328 -0.090 0.000 1.185 57 H CA -0.557 55.418 56.048 -0.121 0.000 1.160 57 H CB 1.761 31.397 29.762 -0.209 0.000 1.820 57 H HN 0.258 nan 8.280 nan 0.000 0.547 58 I N 0.341 120.982 120.570 0.118 0.000 2.277 58 I HA -0.074 4.096 4.170 0.000 0.000 0.243 58 I C 1.197 177.391 176.117 0.128 0.000 1.094 58 I CA 1.111 62.542 61.300 0.219 0.000 1.393 58 I CB -0.066 38.041 38.000 0.177 0.000 1.078 58 I HN 0.333 nan 8.210 nan 0.000 0.417 59 C N 1.346 120.653 119.300 0.012 0.000 2.642 59 C HA 0.756 5.216 4.460 0.000 0.000 0.344 59 C C -0.115 174.785 174.990 -0.150 0.000 1.110 59 C CA -0.824 58.148 59.018 -0.076 0.000 1.298 59 C CB 0.490 28.133 27.740 -0.161 0.000 1.827 59 C HN 0.416 nan 8.230 nan 0.000 0.467 60 A N 4.836 127.517 122.820 -0.232 0.000 2.260 60 A HA 0.739 5.059 4.320 0.000 0.000 0.312 60 A C 0.199 177.733 177.584 -0.083 0.000 1.321 60 A CA 0.182 52.002 52.037 -0.362 0.000 0.928 60 A CB 0.834 19.404 19.000 -0.718 0.000 1.158 60 A HN 1.132 nan 8.150 nan 0.000 0.542 61 S N 1.359 116.978 115.700 -0.135 0.000 3.952 61 S HA 0.835 5.305 4.470 0.000 0.000 0.293 61 S C -0.253 174.261 174.600 -0.143 0.000 1.090 61 S CA -0.103 58.061 58.200 -0.060 0.000 1.264 61 S CB 1.137 64.411 63.200 0.123 0.000 1.393 61 S HN 0.835 nan 8.310 nan 0.000 0.757 62 S N 0.483 116.134 115.700 -0.083 0.000 2.564 62 S HA 0.753 5.223 4.470 0.000 0.000 0.274 62 S C -0.802 173.768 174.600 -0.050 0.000 1.124 62 S CA -0.233 57.921 58.200 -0.077 0.000 0.869 62 S CB 1.477 64.629 63.200 -0.080 0.000 1.105 62 S HN 1.079 nan 8.310 nan 0.000 0.472 63 A N 0.797 123.487 122.820 -0.217 0.000 2.591 63 A HA 0.429 4.749 4.320 0.000 0.000 0.244 63 A C 1.587 179.118 177.584 -0.087 0.000 1.031 63 A CA 0.912 52.731 52.037 -0.363 0.000 0.767 63 A CB -1.334 17.123 19.000 -0.904 0.000 0.942 63 A HN 2.110 nan 8.150 nan 0.000 0.514 64 G N 1.615 110.403 108.800 -0.020 0.000 2.245 64 G HA2 -0.385 3.575 3.960 0.000 0.000 0.264 64 G HA3 -0.385 3.575 3.960 0.000 0.000 0.264 64 G C 0.859 175.835 174.900 0.127 0.000 0.985 64 G CA 1.076 46.213 45.100 0.061 0.000 0.625 64 G HN 1.295 nan 8.290 nan 0.000 0.536 65 F N 0.825 120.796 119.950 0.036 0.000 2.113 65 F HA 0.181 4.708 4.527 0.000 0.000 0.297 65 F C 2.464 178.378 175.800 0.191 0.000 1.103 65 F CA 2.237 60.299 58.000 0.103 0.000 1.248 65 F CB -0.269 38.760 39.000 0.049 0.000 0.999 65 F HN 0.230 nan 8.300 nan 0.000 0.475 66 L N 0.902 122.305 121.223 0.300 0.000 2.083 66 L HA -0.159 4.181 4.340 0.000 0.000 0.209 66 L C 2.334 179.273 176.870 0.115 0.000 1.083 66 L CA 1.703 56.689 54.840 0.243 0.000 0.752 66 L CB -0.705 41.400 42.059 0.077 0.000 0.899 66 L HN 0.011 nan 8.230 nan 0.000 0.433 67 R N -0.248 120.297 120.500 0.075 0.000 2.115 67 R HA 0.077 4.417 4.340 0.000 0.000 0.226 67 R C 2.104 178.425 176.300 0.036 0.000 1.100 67 R CA 1.136 57.268 56.100 0.054 0.000 0.980 67 R CB -0.851 29.478 30.300 0.048 0.000 0.875 67 R HN 0.524 nan 8.270 nan 0.000 0.445 68 A N -0.647 122.175 122.820 0.003 0.000 2.021 68 A HA -0.063 4.257 4.320 0.000 0.000 0.216 68 A C 0.598 178.182 177.584 -0.000 0.000 1.163 68 A CA 0.473 52.496 52.037 -0.024 0.000 0.676 68 A CB -0.009 18.964 19.000 -0.045 0.000 0.818 68 A HN 0.428 nan 8.150 nan 0.000 0.453 69 W N 0.743 121.855 121.300 -0.314 0.000 1.375 69 W HA 0.365 5.025 4.660 -0.000 0.000 0.310 69 W C -2.679 173.773 176.519 -0.111 0.000 0.887 69 W CA -2.100 55.056 57.345 -0.316 0.000 1.672 69 W CB 0.934 29.992 29.460 -0.670 0.000 1.824 69 W HN 0.124 nan 8.180 nan 0.000 0.448 70 P HA -0.162 nan 4.420 nan 0.000 0.221 70 P C 0.863 178.351 177.300 0.315 0.000 1.150 70 P CA 1.616 64.904 63.100 0.313 0.000 0.800 70 P CB 0.504 32.321 31.700 0.195 0.000 0.787 71 E N -0.545 119.822 120.200 0.278 0.000 2.267 71 E HA -0.155 4.195 4.350 0.000 0.000 0.197 71 E C 1.605 178.234 176.600 0.049 0.000 0.998 71 E CA 0.660 57.183 56.400 0.205 0.000 0.830 71 E CB -1.321 28.532 29.700 0.254 0.000 0.751 71 E HN 0.272 nan 8.360 nan 0.000 0.491 72 F N -0.279 119.453 119.950 -0.364 0.000 2.307 72 F HA -0.129 4.398 4.527 0.000 0.000 0.301 72 F C 0.726 176.150 175.800 -0.626 0.000 1.076 72 F CA 1.000 58.546 58.000 -0.757 0.000 1.383 72 F CB 0.123 38.341 39.000 -1.303 0.000 1.055 72 F HN -0.046 nan 8.300 nan 0.000 0.526 73 F N -0.183 119.776 119.950 0.016 0.000 2.684 73 F HA 0.409 4.936 4.527 -0.000 0.000 0.298 73 F C 1.503 177.289 175.800 -0.023 0.000 1.120 73 F CA 0.316 58.318 58.000 0.004 0.000 1.332 73 F CB 0.252 39.321 39.000 0.114 0.000 0.986 73 F HN 0.112 nan 8.300 nan 0.000 0.524 74 G N 0.774 109.609 108.800 0.058 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 0.286 175.245 174.900 0.098 0.000 1.428 74 G CA 0.206 45.340 45.100 0.057 0.000 0.928 74 G HN 0.875 nan 8.290 nan 0.000 0.639 75 S N -1.407 114.375 115.700 0.136 0.000 2.595 75 S HA 0.679 5.149 4.470 0.000 0.000 0.270 75 S C 0.349 175.028 174.600 0.132 0.000 1.145 75 S CA 0.601 58.879 58.200 0.130 0.000 0.825 75 S CB 1.680 64.928 63.200 0.080 0.000 1.107 75 S HN 0.888 nan 8.310 nan 0.000 0.461 76 R N 1.037 121.600 120.500 0.105 0.000 2.091 76 R HA -0.095 4.245 4.340 0.000 0.000 0.238 76 R C 2.109 178.423 176.300 0.024 0.000 1.136 76 R CA 1.865 57.995 56.100 0.051 0.000 0.959 76 R CB -0.410 29.913 30.300 0.039 0.000 0.856 76 R HN 0.752 nan 8.270 nan 0.000 0.437 77 K N -0.194 120.224 120.400 0.030 0.000 2.063 77 K HA -0.141 4.179 4.320 0.000 0.000 0.208 77 K C 1.880 178.486 176.600 0.010 0.000 1.048 77 K CA 1.491 57.786 56.287 0.014 0.000 0.928 77 K CB -0.145 32.365 32.500 0.016 0.000 0.713 77 K HN 0.272 nan 8.250 nan 0.000 0.442 78 A N 1.209 124.047 122.820 0.030 0.000 1.930 78 A HA -0.136 4.184 4.320 0.000 0.000 0.217 78 A C 2.015 179.612 177.584 0.023 0.000 1.175 78 A CA 1.189 53.244 52.037 0.029 0.000 0.627 78 A CB -0.483 18.547 19.000 0.050 0.000 0.815 78 A HN 0.390 nan 8.150 nan 0.000 0.443 79 L N -0.255 120.986 121.223 0.030 0.000 2.027 79 L HA 0.001 4.341 4.340 0.000 0.000 0.206 79 L C 2.628 179.470 176.870 -0.046 0.000 1.074 79 L CA 2.184 57.027 54.840 0.006 0.000 0.745 79 L CB -0.798 41.224 42.059 -0.062 0.000 0.898 79 L HN 0.313 nan 8.230 nan 0.000 0.433 80 A N -0.571 122.218 122.820 -0.051 0.000 1.883 80 A HA -0.257 4.063 4.320 0.000 0.000 0.217 80 A C 2.179 179.702 177.584 -0.102 0.000 1.186 80 A CA 2.028 54.022 52.037 -0.072 0.000 0.624 80 A CB -0.745 18.228 19.000 -0.046 0.000 0.822 80 A HN 0.628 nan 8.150 nan 0.000 0.444 81 E N -0.620 119.535 120.200 -0.074 0.000 2.077 81 E HA -0.198 4.152 4.350 0.000 0.000 0.193 81 E C 2.118 178.645 176.600 -0.121 0.000 0.989 81 E CA 1.327 57.679 56.400 -0.080 0.000 0.800 81 E CB -0.134 29.541 29.700 -0.043 0.000 0.746 81 E HN 0.665 nan 8.360 nan 0.000 0.452 82 K N 0.760 121.093 120.400 -0.111 0.000 2.097 82 K HA -0.144 4.176 4.320 0.000 0.000 0.206 82 K C 2.082 178.407 176.600 -0.458 0.000 1.049 82 K CA 1.181 57.382 56.287 -0.144 0.000 0.933 82 K CB -0.066 32.426 32.500 -0.013 0.000 0.717 82 K HN 0.087 nan 8.250 nan 0.000 0.442 83 A N 0.578 123.047 122.820 -0.585 0.000 1.898 83 A HA -0.069 4.251 4.320 0.000 0.000 0.216 83 A C 2.208 179.328 177.584 -0.773 0.000 1.181 83 A CA 1.328 52.646 52.037 -1.199 0.000 0.620 83 A CB -0.486 18.225 19.000 -0.481 0.000 0.819 83 A HN 0.165 nan 8.150 nan 0.000 0.442 84 V N 0.190 119.877 119.914 -0.379 0.000 2.358 84 V HA -0.258 3.862 4.120 0.000 0.000 0.246 84 V C 2.633 178.609 176.094 -0.196 0.000 1.047 84 V CA 2.103 64.270 62.300 -0.222 0.000 1.035 84 V CB -0.814 30.929 31.823 -0.134 0.000 0.658 84 V HN 0.513 nan 8.190 nan 0.000 0.452 85 R N 0.123 120.505 120.500 -0.197 0.000 2.094 85 R HA -0.173 4.167 4.340 0.000 0.000 0.239 85 R C 2.472 178.708 176.300 -0.108 0.000 1.137 85 R CA 1.792 57.818 56.100 -0.123 0.000 0.943 85 R CB -1.042 29.206 30.300 -0.087 0.000 0.850 85 R HN 0.590 nan 8.270 nan 0.000 0.433 86 G N 1.029 109.711 108.800 -0.197 0.000 2.418 86 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 86 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 86 G C 1.499 176.452 174.900 0.089 0.000 1.158 86 G CA 0.445 45.566 45.100 0.034 0.000 0.771 86 G HN 0.127 nan 8.290 nan 0.000 0.545 87 L N -0.316 120.890 121.223 -0.030 0.000 2.056 87 L HA -0.019 4.321 4.340 0.000 0.000 0.207 87 L C 3.170 180.037 176.870 -0.004 0.000 1.078 87 L CA 0.883 55.744 54.840 0.036 0.000 0.749 87 L CB -0.336 41.721 42.059 -0.004 0.000 0.901 87 L HN 0.139 nan 8.230 nan 0.000 0.433 88 R N -0.112 120.364 120.500 -0.039 0.000 2.091 88 R HA -0.152 4.188 4.340 0.000 0.000 0.238 88 R C 2.424 178.706 176.300 -0.030 0.000 1.136 88 R CA 1.349 57.425 56.100 -0.039 0.000 0.959 88 R CB -0.299 29.973 30.300 -0.047 0.000 0.856 88 R HN 0.359 nan 8.270 nan 0.000 0.437 89 R N 0.060 120.550 120.500 -0.017 0.000 2.115 89 R HA -0.017 4.323 4.340 0.000 0.000 0.230 89 R C 2.289 178.572 176.300 -0.028 0.000 1.111 89 R CA 1.144 57.233 56.100 -0.018 0.000 0.976 89 R CB -0.213 30.086 30.300 -0.001 0.000 0.870 89 R HN 0.202 nan 8.270 nan 0.000 0.445 90 A N 1.194 124.011 122.820 -0.005 0.000 1.898 90 A HA -0.162 4.158 4.320 0.000 0.000 0.216 90 A C 2.123 179.663 177.584 -0.073 0.000 1.181 90 A CA 1.133 53.154 52.037 -0.027 0.000 0.620 90 A CB -0.401 18.622 19.000 0.038 0.000 0.819 90 A HN 0.204 nan 8.150 nan 0.000 0.442 91 R N -0.197 120.273 120.500 -0.050 0.000 2.083 91 R HA -0.154 4.186 4.340 0.000 0.000 0.237 91 R C 2.300 178.552 176.300 -0.080 0.000 1.137 91 R CA 1.689 57.750 56.100 -0.065 0.000 0.951 91 R CB -0.500 29.769 30.300 -0.052 0.000 0.851 91 R HN 0.417 nan 8.270 nan 0.000 0.434 92 A N 0.661 123.441 122.820 -0.067 0.000 1.917 92 A HA -0.180 4.140 4.320 0.000 0.000 0.219 92 A C 2.258 179.787 177.584 -0.093 0.000 1.182 92 A CA 1.962 53.958 52.037 -0.067 0.000 0.633 92 A CB -0.883 18.086 19.000 -0.053 0.000 0.819 92 A HN 0.570 nan 8.150 nan 0.000 0.448 93 A N -2.291 120.457 122.820 -0.120 0.000 2.235 93 A HA 0.401 4.721 4.320 0.000 0.000 0.208 93 A C 1.747 179.175 177.584 -0.260 0.000 1.172 93 A CA 1.297 53.234 52.037 -0.166 0.000 0.786 93 A CB -0.857 18.041 19.000 -0.171 0.000 0.804 93 A HN 1.959 nan 8.150 nan 0.000 0.479 94 G N -2.188 106.465 108.800 -0.246 0.000 2.184 94 G HA2 -0.164 3.796 3.960 0.000 0.000 0.206 94 G HA3 -0.164 3.796 3.960 0.000 0.000 0.206 94 G C 0.108 174.764 174.900 -0.406 0.000 0.995 94 G CA -0.077 44.840 45.100 -0.305 0.000 0.651 94 G HN 0.672 nan 8.290 nan 0.000 0.511 95 V N 2.387 122.086 119.914 -0.359 0.000 2.470 95 V HA 0.347 4.467 4.120 0.000 0.000 0.276 95 V C 1.562 177.653 176.094 -0.004 0.000 1.040 95 V CA -0.011 62.178 62.300 -0.186 0.000 1.008 95 V CB 1.276 33.045 31.823 -0.090 0.000 0.990 95 V HN 0.323 nan 8.190 nan 0.000 0.477 96 R N 2.353 122.927 120.500 0.124 0.000 2.195 96 R HA 0.211 4.551 4.340 0.000 0.000 0.197 96 R C 0.300 176.692 176.300 0.154 0.000 0.990 96 R CA 0.441 56.610 56.100 0.116 0.000 1.048 96 R CB 0.431 30.833 30.300 0.171 0.000 0.997 96 R HN 0.656 nan 8.270 nan 0.000 0.502 97 T N 1.941 116.616 114.554 0.202 0.000 2.916 97 T HA 0.570 4.920 4.350 0.000 0.000 0.298 97 T C -0.230 174.570 174.700 0.166 0.000 1.031 97 T CA -0.656 61.566 62.100 0.203 0.000 0.993 97 T CB 2.293 71.279 68.868 0.196 0.000 1.045 97 T HN 0.150 nan 8.240 nan 0.000 0.454 98 I N -0.762 119.888 120.570 0.134 0.000 2.740 98 I HA 0.892 5.062 4.170 0.000 0.000 0.303 98 I C -1.068 175.089 176.117 0.067 0.000 1.044 98 I CA -1.311 60.054 61.300 0.108 0.000 1.064 98 I CB 1.867 39.932 38.000 0.108 0.000 1.249 98 I HN 0.280 nan 8.210 nan 0.000 0.433 99 V N 3.542 123.477 119.914 0.035 0.000 2.347 99 V HA 0.247 4.367 4.120 0.000 0.000 0.280 99 V C -0.408 175.632 176.094 -0.091 0.000 1.021 99 V CA -0.245 62.048 62.300 -0.011 0.000 0.847 99 V CB 0.965 32.790 31.823 0.003 0.000 0.990 99 V HN 0.748 nan 8.190 nan 0.000 0.444 100 D N 4.502 124.846 120.400 -0.094 0.000 2.365 100 D HA 0.131 4.771 4.640 0.000 0.000 0.237 100 D C 0.653 176.817 176.300 -0.226 0.000 1.190 100 D CA -0.275 53.626 54.000 -0.164 0.000 0.867 100 D CB 1.817 42.577 40.800 -0.067 0.000 1.050 100 D HN 0.456 nan 8.370 nan 0.000 0.491 101 V N 1.710 121.362 119.914 -0.437 0.000 3.272 101 V HA 0.280 4.400 4.120 0.000 0.000 0.361 101 V C 0.284 176.240 176.094 -0.230 0.000 1.288 101 V CA -0.619 61.458 62.300 -0.372 0.000 1.315 101 V CB -0.739 30.761 31.823 -0.538 0.000 1.235 101 V HN 0.282 nan 8.190 nan 0.000 0.465 102 S N 2.651 118.288 115.700 -0.105 0.000 2.474 102 S HA 0.450 4.920 4.470 0.000 0.000 0.276 102 S C 0.856 175.443 174.600 -0.022 0.000 1.227 102 S CA 0.142 58.341 58.200 -0.002 0.000 1.050 102 S CB 0.883 64.104 63.200 0.035 0.000 0.939 102 S HN 0.886 nan 8.310 nan 0.000 0.490 103 T N 0.717 115.265 114.554 -0.010 0.000 2.810 103 T HA 0.366 4.716 4.350 0.000 0.000 0.277 103 T C 1.032 175.834 174.700 0.169 0.000 0.973 103 T CA -0.757 61.404 62.100 0.102 0.000 0.949 103 T CB 0.086 69.060 68.868 0.176 0.000 1.075 103 T HN 0.374 nan 8.240 nan 0.000 0.537 104 F N 2.229 122.279 119.950 0.166 0.000 2.045 104 F HA -0.278 4.249 4.527 0.000 0.000 0.297 104 F C 2.178 178.065 175.800 0.144 0.000 1.114 104 F CA 2.696 60.816 58.000 0.200 0.000 1.207 104 F CB -0.562 38.635 39.000 0.328 0.000 0.964 104 F HN 0.778 nan 8.300 nan 0.000 0.486 105 D N 0.042 120.526 120.400 0.140 0.000 2.371 105 D HA -0.148 4.492 4.640 0.000 0.000 0.221 105 D C 1.859 178.154 176.300 -0.008 0.000 0.986 105 D CA 0.983 54.999 54.000 0.026 0.000 0.899 105 D CB -0.862 40.114 40.800 0.294 0.000 0.902 105 D HN 0.512 nan 8.370 nan 0.000 0.530 106 I N 0.230 120.732 120.570 -0.113 0.000 3.735 106 I HA 0.134 4.304 4.170 0.000 0.000 0.310 106 I C 1.450 177.435 176.117 -0.220 0.000 1.270 106 I CA 0.386 61.478 61.300 -0.346 0.000 1.207 106 I CB -0.149 37.525 38.000 -0.543 0.000 1.013 106 I HN 0.151 nan 8.210 nan 0.000 0.452 107 G N 2.245 110.944 108.800 -0.168 0.000 2.160 107 G HA2 -0.335 3.625 3.960 0.000 0.000 0.251 107 G HA3 -0.335 3.625 3.960 0.000 0.000 0.251 107 G C 0.566 175.427 174.900 -0.065 0.000 1.008 107 G CA 0.006 45.035 45.100 -0.117 0.000 0.724 107 G HN 0.503 nan 8.290 nan 0.000 0.514 108 R N 0.554 121.026 120.500 -0.048 0.000 2.481 108 R HA 0.088 4.428 4.340 0.000 0.000 0.291 108 R C -1.009 175.304 176.300 0.020 0.000 0.934 108 R CA 0.973 57.072 56.100 -0.002 0.000 1.116 108 R CB 0.192 30.513 30.300 0.035 0.000 0.895 108 R HN 0.155 nan 8.270 nan 0.000 0.410 109 D N 5.084 125.492 120.400 0.013 0.000 2.408 109 D HA 0.041 4.681 4.640 0.000 0.000 0.261 109 D C 0.587 176.902 176.300 0.025 0.000 1.190 109 D CA -0.366 53.648 54.000 0.023 0.000 0.910 109 D CB 1.592 42.394 40.800 0.004 0.000 1.097 109 D HN 0.360 nan 8.370 nan 0.000 0.522 110 V N 3.295 123.233 119.914 0.040 0.000 2.759 110 V HA -0.160 3.960 4.120 0.000 0.000 0.256 110 V C 1.838 177.949 176.094 0.029 0.000 1.080 110 V CA 1.893 64.214 62.300 0.035 0.000 1.101 110 V CB -0.036 31.813 31.823 0.043 0.000 0.698 110 V HN 0.471 nan 8.190 nan 0.000 0.477 111 S N 0.059 115.777 115.700 0.031 0.000 2.383 111 S HA -0.158 4.312 4.470 0.000 0.000 0.227 111 S C 1.738 176.346 174.600 0.015 0.000 1.026 111 S CA 1.728 59.942 58.200 0.024 0.000 0.981 111 S CB -0.362 62.854 63.200 0.027 0.000 0.818 111 S HN 0.542 nan 8.310 nan 0.000 0.472 112 L N 1.618 122.846 121.223 0.009 0.000 2.017 112 L HA -0.043 4.297 4.340 0.000 0.000 0.208 112 L C 1.861 178.733 176.870 0.004 0.000 1.073 112 L CA 1.554 56.393 54.840 -0.002 0.000 0.745 112 L CB -0.785 41.264 42.059 -0.016 0.000 0.894 112 L HN 0.144 nan 8.230 nan 0.000 0.432 113 L N 0.147 121.378 121.223 0.013 0.000 1.990 113 L HA -0.211 4.129 4.340 0.000 0.000 0.213 113 L C 2.729 179.611 176.870 0.020 0.000 1.072 113 L CA 2.265 57.118 54.840 0.022 0.000 0.755 113 L CB -1.682 40.392 42.059 0.025 0.000 0.889 113 L HN 0.377 nan 8.230 nan 0.000 0.432 114 A N -0.953 121.878 122.820 0.019 0.000 1.933 114 A HA -0.257 4.063 4.320 0.000 0.000 0.218 114 A C 2.332 179.923 177.584 0.011 0.000 1.175 114 A CA 1.701 53.750 52.037 0.019 0.000 0.628 114 A CB -0.624 18.389 19.000 0.021 0.000 0.814 114 A HN 0.541 nan 8.150 nan 0.000 0.444 115 E N 0.302 120.505 120.200 0.006 0.000 2.038 115 E HA -0.182 4.168 4.350 0.000 0.000 0.195 115 E C 1.906 178.499 176.600 -0.012 0.000 1.000 115 E CA 2.387 58.785 56.400 -0.003 0.000 0.803 115 E CB -0.305 29.391 29.700 -0.006 0.000 0.750 115 E HN 0.545 nan 8.360 nan 0.000 0.448 116 V N -1.035 118.870 119.914 -0.015 0.000 2.719 116 V HA -0.107 4.013 4.120 0.000 0.000 0.252 116 V C 2.355 178.436 176.094 -0.021 0.000 1.065 116 V CA 1.727 64.008 62.300 -0.031 0.000 1.086 116 V CB -0.452 31.342 31.823 -0.048 0.000 0.700 116 V HN 0.297 nan 8.190 nan 0.000 0.467 117 S N 0.923 116.622 115.700 -0.001 0.000 2.353 117 S HA -0.242 4.228 4.470 0.000 0.000 0.222 117 S C 2.255 176.847 174.600 -0.014 0.000 1.035 117 S CA 2.110 60.312 58.200 0.003 0.000 1.025 117 S CB -0.394 62.822 63.200 0.027 0.000 0.902 117 S HN 0.703 nan 8.310 nan 0.000 0.440 118 R N 0.697 121.193 120.500 -0.007 0.000 2.073 118 R HA -0.029 4.311 4.340 0.000 0.000 0.234 118 R C 2.693 178.979 176.300 -0.024 0.000 1.134 118 R CA 1.381 57.474 56.100 -0.012 0.000 0.952 118 R CB -0.707 29.591 30.300 -0.003 0.000 0.850 118 R HN 0.520 nan 8.270 nan 0.000 0.433 119 A N 1.103 123.907 122.820 -0.027 0.000 1.902 119 A HA -0.073 4.247 4.320 0.000 0.000 0.217 119 A C 2.219 179.778 177.584 -0.043 0.000 1.181 119 A CA 1.750 53.767 52.037 -0.034 0.000 0.623 119 A CB -0.421 18.556 19.000 -0.038 0.000 0.818 119 A HN 0.408 nan 8.150 nan 0.000 0.443 120 A N -1.612 121.179 122.820 -0.048 0.000 2.195 120 A HA 0.314 4.634 4.320 0.000 0.000 0.210 120 A C 0.779 178.328 177.584 -0.058 0.000 1.165 120 A CA 1.080 53.085 52.037 -0.054 0.000 0.806 120 A CB -0.223 18.744 19.000 -0.056 0.000 0.847 120 A HN 0.589 nan 8.150 nan 0.000 0.482 121 D N -0.974 119.388 120.400 -0.063 0.000 2.697 121 D HA -0.126 4.514 4.640 0.000 0.000 0.238 121 D C -0.760 175.453 176.300 -0.145 0.000 1.152 121 D CA 0.879 54.822 54.000 -0.095 0.000 0.666 121 D CB -1.559 39.192 40.800 -0.082 0.000 1.037 121 D HN 0.198 nan 8.370 nan 0.000 0.423 122 V N 2.413 122.253 119.914 -0.123 0.000 2.656 122 V HA 0.357 4.477 4.120 0.000 0.000 0.307 122 V C 0.347 176.382 176.094 -0.099 0.000 1.051 122 V CA -0.963 61.260 62.300 -0.128 0.000 0.893 122 V CB 2.014 33.821 31.823 -0.028 0.000 0.999 122 V HN 0.245 nan 8.190 nan 0.000 0.426 123 H N 4.593 123.682 119.070 0.031 0.000 2.764 123 H HA 0.486 5.042 4.556 0.000 0.000 0.341 123 H C -0.440 174.907 175.328 0.032 0.000 1.072 123 H CA 0.242 56.306 56.048 0.027 0.000 1.444 123 H CB 1.027 30.806 29.762 0.028 0.000 1.458 123 H HN 0.418 nan 8.280 nan 0.000 0.572 124 I N 3.207 123.866 120.570 0.148 0.000 2.466 124 I HA 0.144 4.314 4.170 0.000 0.000 0.289 124 I C -0.235 175.914 176.117 0.054 0.000 1.026 124 I CA -0.892 60.461 61.300 0.087 0.000 1.078 124 I CB 2.198 40.236 38.000 0.064 0.000 1.249 124 I HN 0.125 nan 8.210 nan 0.000 0.429 125 V N 5.271 125.202 119.914 0.029 0.000 2.439 125 V HA 0.608 4.728 4.120 0.000 0.000 0.282 125 V C 0.577 176.657 176.094 -0.023 0.000 1.039 125 V CA -0.388 61.909 62.300 -0.005 0.000 0.913 125 V CB 1.423 33.237 31.823 -0.016 0.000 0.983 125 V HN 0.858 nan 8.190 nan 0.000 0.460 126 A N 4.105 126.907 122.820 -0.029 0.000 2.269 126 A HA 0.959 5.279 4.320 0.000 0.000 0.319 126 A C 0.093 177.640 177.584 -0.061 0.000 1.110 126 A CA -0.117 51.898 52.037 -0.036 0.000 0.847 126 A CB 1.199 20.189 19.000 -0.017 0.000 1.161 126 A HN 1.270 nan 8.150 nan 0.000 0.497 127 A N -0.346 122.436 122.820 -0.063 0.000 2.384 127 A HA 0.809 5.129 4.320 0.000 0.000 0.312 127 A C 0.033 177.566 177.584 -0.085 0.000 1.113 127 A CA 0.020 52.003 52.037 -0.089 0.000 0.779 127 A CB 1.449 20.390 19.000 -0.098 0.000 1.307 127 A HN 1.151 nan 8.150 nan 0.000 0.436 128 T N -0.945 113.518 114.554 -0.151 0.000 2.735 128 T HA 0.795 5.145 4.350 0.000 0.000 0.262 128 T C 0.457 174.965 174.700 -0.319 0.000 0.955 128 T CA 0.952 62.931 62.100 -0.202 0.000 1.022 128 T CB 0.925 69.624 68.868 -0.282 0.000 1.455 128 T HN 2.708 nan 8.240 nan 0.000 0.583 129 G N -0.261 108.143 108.800 -0.660 0.000 2.610 129 G HA2 0.046 4.006 3.960 0.000 0.000 0.304 129 G HA3 0.046 4.006 3.960 0.000 0.000 0.304 129 G C -1.683 173.236 174.900 0.031 0.000 1.309 129 G CA -0.330 44.295 45.100 -0.793 0.000 0.906 129 G HN 0.854 nan 8.290 nan 0.000 0.521 130 L N -1.185 120.159 121.223 0.201 0.000 2.422 130 L HA 0.689 5.029 4.340 0.000 0.000 0.264 130 L C 0.142 177.241 176.870 0.381 0.000 0.984 130 L CA -0.776 54.305 54.840 0.401 0.000 0.819 130 L CB 2.213 44.586 42.059 0.524 0.000 1.330 130 L HN 0.861 nan 8.230 nan 0.000 0.410 131 W N 2.510 123.899 121.300 0.149 0.000 2.283 131 W HA 0.361 5.021 4.660 -0.000 0.000 0.604 131 W C 0.622 177.202 176.519 0.101 0.000 1.554 131 W CA -0.241 57.134 57.345 0.051 0.000 1.522 131 W CB 0.393 29.787 29.460 -0.110 0.000 3.073 131 W HN 0.336 nan 8.180 nan 0.000 0.751 132 F N 0.827 120.509 119.950 -0.445 0.000 2.668 132 F HA 0.322 4.849 4.527 -0.000 0.000 0.297 132 F C 0.173 175.808 175.800 -0.275 0.000 1.124 132 F CA -0.527 57.218 58.000 -0.425 0.000 1.353 132 F CB -0.532 38.089 39.000 -0.632 0.000 0.992 132 F HN 0.058 nan 8.300 nan 0.000 0.524 133 D N 2.305 122.667 120.400 -0.065 0.000 2.980 133 D HA 0.240 4.880 4.640 0.000 0.000 0.333 133 D C -2.714 173.685 176.300 0.165 0.000 1.356 133 D CA -2.140 51.904 54.000 0.075 0.000 0.847 133 D CB 0.448 41.314 40.800 0.110 0.000 1.122 133 D HN 0.060 nan 8.370 nan 0.000 0.475 134 P HA 0.197 nan 4.420 nan 0.000 0.271 134 P C -2.524 174.832 177.300 0.094 0.000 1.216 134 P CA -0.977 62.251 63.100 0.213 0.000 0.771 134 P CB 0.840 32.678 31.700 0.230 0.000 0.864 135 P HA 0.168 nan 4.420 nan 0.000 0.275 135 P C 1.277 178.568 177.300 -0.016 0.000 1.266 135 P CA -0.448 62.694 63.100 0.071 0.000 0.793 135 P CB 1.141 32.925 31.700 0.141 0.000 1.074 136 L N 0.146 121.351 121.223 -0.029 0.000 2.081 136 L HA -0.200 4.140 4.340 0.000 0.000 0.212 136 L C 2.507 179.324 176.870 -0.088 0.000 1.080 136 L CA 1.874 56.670 54.840 -0.073 0.000 0.754 136 L CB -0.794 41.239 42.059 -0.042 0.000 0.893 136 L HN 0.389 nan 8.230 nan 0.000 0.433 137 S N -1.134 114.536 115.700 -0.050 0.000 2.447 137 S HA -0.067 4.403 4.470 0.000 0.000 0.233 137 S C 1.865 176.395 174.600 -0.116 0.000 1.006 137 S CA 0.887 59.045 58.200 -0.070 0.000 0.957 137 S CB 0.022 63.192 63.200 -0.049 0.000 0.773 137 S HN 0.286 nan 8.310 nan 0.000 0.507 138 M N 0.915 120.446 119.600 -0.115 0.000 2.299 138 M HA 0.171 4.651 4.480 0.000 0.000 0.264 138 M C 1.963 178.121 176.300 -0.236 0.000 1.095 138 M CA 0.994 56.230 55.300 -0.108 0.000 1.165 138 M CB -0.942 31.663 32.600 0.008 0.000 1.349 138 M HN 0.193 nan 8.290 nan 0.000 0.446 139 R N 0.362 120.550 120.500 -0.521 0.000 2.193 139 R HA -0.032 4.308 4.340 0.000 0.000 0.229 139 R C 1.735 177.679 176.300 -0.593 0.000 1.110 139 R CA 0.908 56.347 56.100 -1.102 0.000 0.988 139 R CB -0.341 29.587 30.300 -0.620 0.000 0.871 139 R HN 0.368 nan 8.270 nan 0.000 0.458 140 L N 0.577 121.651 121.223 -0.249 0.000 2.592 140 L HA 0.100 4.440 4.340 0.000 0.000 0.227 140 L C 0.525 177.393 176.870 -0.002 0.000 1.127 140 L CA -0.030 54.753 54.840 -0.094 0.000 0.884 140 L CB -0.041 41.974 42.059 -0.074 0.000 1.065 140 L HN -0.026 nan 8.230 nan 0.000 0.457 141 R N 0.748 121.284 120.500 0.060 0.000 2.528 141 R HA 0.290 4.630 4.340 0.000 0.000 0.271 141 R C 0.424 176.808 176.300 0.140 0.000 1.056 141 R CA -0.106 56.049 56.100 0.091 0.000 1.117 141 R CB 1.350 31.693 30.300 0.071 0.000 1.085 141 R HN 0.064 nan 8.270 nan 0.000 0.530 142 S N -0.590 115.149 115.700 0.064 0.000 2.652 142 S HA 0.064 4.534 4.470 0.000 0.000 0.270 142 S C 1.300 175.908 174.600 0.014 0.000 1.243 142 S CA -0.704 57.523 58.200 0.045 0.000 0.999 142 S CB 1.349 64.562 63.200 0.021 0.000 0.973 142 S HN 0.405 nan 8.310 nan 0.000 0.544 143 V N 1.287 121.199 119.914 -0.002 0.000 2.380 143 V HA -0.199 3.921 4.120 0.000 0.000 0.251 143 V C 2.243 178.309 176.094 -0.047 0.000 1.063 143 V CA 2.635 64.913 62.300 -0.035 0.000 1.055 143 V CB -1.143 30.669 31.823 -0.018 0.000 0.657 143 V HN 0.965 nan 8.190 nan 0.000 0.455 144 E N 0.028 120.214 120.200 -0.024 0.000 2.072 144 E HA -0.187 4.163 4.350 0.000 0.000 0.191 144 E C 2.183 178.762 176.600 -0.035 0.000 0.985 144 E CA 1.738 58.125 56.400 -0.022 0.000 0.801 144 E CB -0.214 29.483 29.700 -0.005 0.000 0.750 144 E HN 0.744 nan 8.360 nan 0.000 0.452 145 E N 0.303 120.485 120.200 -0.031 0.000 2.031 145 E HA -0.152 4.198 4.350 0.000 0.000 0.193 145 E C 2.127 178.683 176.600 -0.073 0.000 0.994 145 E CA 0.860 57.242 56.400 -0.031 0.000 0.800 145 E CB -0.163 29.526 29.700 -0.020 0.000 0.752 145 E HN 0.185 nan 8.360 nan 0.000 0.447 146 L N 0.852 121.991 121.223 -0.140 0.000 2.043 146 L HA -0.243 4.097 4.340 0.000 0.000 0.212 146 L C 2.583 179.089 176.870 -0.607 0.000 1.075 146 L CA 1.402 56.017 54.840 -0.375 0.000 0.752 146 L CB -0.853 40.969 42.059 -0.396 0.000 0.891 146 L HN 0.222 nan 8.230 nan 0.000 0.432 147 T N -1.361 113.004 114.554 -0.315 0.000 2.720 147 T HA -0.202 4.148 4.350 0.000 0.000 0.268 147 T C 1.925 176.569 174.700 -0.093 0.000 1.037 147 T CA 1.069 63.060 62.100 -0.181 0.000 1.144 147 T CB -0.160 68.676 68.868 -0.054 0.000 0.864 147 T HN 0.291 nan 8.240 nan 0.000 0.444 148 Q N 0.149 119.922 119.800 -0.045 0.000 2.124 148 Q HA -0.006 4.334 4.340 0.000 0.000 0.202 148 Q C 2.053 178.097 176.000 0.074 0.000 0.977 148 Q CA 1.076 56.897 55.803 0.030 0.000 0.850 148 Q CB -0.626 28.141 28.738 0.049 0.000 0.901 148 Q HN 0.595 nan 8.270 nan 0.000 0.429 149 F N 0.587 120.478 119.950 -0.098 0.000 2.146 149 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 149 F C 1.683 177.566 175.800 0.139 0.000 1.096 149 F CA 0.884 58.867 58.000 -0.028 0.000 1.275 149 F CB -0.269 38.666 39.000 -0.108 0.000 1.008 149 F HN -0.088 nan 8.300 nan 0.000 0.480 150 F N 0.615 120.433 119.950 -0.221 0.000 2.186 150 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 150 F C 2.346 177.996 175.800 -0.251 0.000 1.090 150 F CA 0.805 58.619 58.000 -0.309 0.000 1.307 150 F CB -1.595 37.340 39.000 -0.108 0.000 1.019 150 F HN 0.014 nan 8.300 nan 0.000 0.489 151 L N -0.452 120.787 121.223 0.028 0.000 2.083 151 L HA -0.194 4.146 4.340 0.000 0.000 0.209 151 L C 2.745 179.528 176.870 -0.145 0.000 1.083 151 L CA 1.181 55.981 54.840 -0.067 0.000 0.752 151 L CB -0.570 41.464 42.059 -0.042 0.000 0.899 151 L HN 0.071 nan 8.230 nan 0.000 0.433 152 R N 0.668 121.141 120.500 -0.044 0.000 2.080 152 R HA -0.211 4.129 4.340 0.000 0.000 0.236 152 R C 2.064 178.335 176.300 -0.049 0.000 1.137 152 R CA 1.975 58.116 56.100 0.068 0.000 0.943 152 R CB -0.189 30.187 30.300 0.126 0.000 0.846 152 R HN 0.433 nan 8.270 nan 0.000 0.431 153 E N -0.016 120.085 120.200 -0.164 0.000 2.150 153 E HA -0.173 4.177 4.350 0.000 0.000 0.193 153 E C 2.107 178.627 176.600 -0.135 0.000 0.985 153 E CA 1.341 57.645 56.400 -0.159 0.000 0.814 153 E CB -0.065 29.467 29.700 -0.281 0.000 0.752 153 E HN 0.468 nan 8.360 nan 0.000 0.466 154 I N 0.716 121.189 120.570 -0.162 0.000 2.333 154 I HA -0.234 3.936 4.170 0.000 0.000 0.246 154 I C 2.369 178.366 176.117 -0.200 0.000 1.106 154 I CA 1.127 62.331 61.300 -0.162 0.000 1.411 154 I CB -0.028 37.880 38.000 -0.153 0.000 1.082 154 I HN 0.030 nan 8.210 nan 0.000 0.420 155 Q N -0.959 118.642 119.800 -0.332 0.000 2.259 155 Q HA 0.010 4.350 4.340 0.000 0.000 0.201 155 Q C 1.620 177.344 176.000 -0.460 0.000 0.938 155 Q CA 1.063 56.559 55.803 -0.512 0.000 0.872 155 Q CB 0.299 28.503 28.738 -0.891 0.000 0.971 155 Q HN 0.541 nan 8.270 nan 0.000 0.494 156 Y N -0.850 119.438 120.300 -0.021 0.000 2.609 156 Y HA 0.398 4.948 4.550 -0.000 0.000 0.281 156 Y C 0.968 176.864 175.900 -0.008 0.000 1.132 156 Y CA 0.000 58.094 58.100 -0.010 0.000 1.264 156 Y CB 1.343 39.801 38.460 -0.003 0.000 1.325 156 Y HN 0.070 nan 8.280 nan 0.000 0.514 157 G N 0.420 109.287 108.800 0.111 0.000 2.321 157 G HA2 0.133 4.093 3.960 0.000 0.000 0.339 157 G HA3 0.133 4.093 3.960 0.000 0.000 0.339 157 G C -1.591 173.345 174.900 0.061 0.000 1.518 157 G CA -1.181 43.958 45.100 0.065 0.000 0.994 157 G HN 0.009 nan 8.290 nan 0.000 0.668 158 I N 1.974 122.572 120.570 0.047 0.000 2.441 158 I HA 0.304 4.474 4.170 0.000 0.000 0.287 158 I C 1.225 177.401 176.117 0.098 0.000 1.049 158 I CA 0.320 61.661 61.300 0.068 0.000 1.381 158 I CB 0.839 38.876 38.000 0.061 0.000 1.409 158 I HN 0.965 nan 8.210 nan 0.000 0.523 159 E N 3.477 123.758 120.200 0.135 0.000 3.374 159 E HA -0.335 4.015 4.350 0.000 0.000 0.375 159 E C 0.108 176.767 176.600 0.099 0.000 1.535 159 E CA 1.911 58.390 56.400 0.133 0.000 1.664 159 E CB -0.476 29.301 29.700 0.128 0.000 1.707 159 E HN 0.943 nan 8.360 nan 0.000 0.469 160 D N -0.026 120.422 120.400 0.081 0.000 2.501 160 D HA 0.049 4.689 4.640 0.000 0.000 0.226 160 D C 0.983 177.315 176.300 0.054 0.000 1.198 160 D CA 0.909 54.947 54.000 0.063 0.000 0.830 160 D CB -0.081 40.751 40.800 0.053 0.000 1.014 160 D HN 0.399 nan 8.370 nan 0.000 0.496 161 T N -4.266 110.323 114.554 0.057 0.000 3.057 161 T HA 0.298 4.648 4.350 0.000 0.000 0.254 161 T C 1.847 176.573 174.700 0.042 0.000 1.094 161 T CA 0.665 62.793 62.100 0.047 0.000 1.088 161 T CB -0.178 68.717 68.868 0.047 0.000 0.934 161 T HN 0.323 nan 8.240 nan 0.000 0.497 162 G N 1.510 110.340 108.800 0.050 0.000 2.184 162 G HA2 -0.232 3.728 3.960 0.000 0.000 0.264 162 G HA3 -0.232 3.728 3.960 0.000 0.000 0.264 162 G C 0.063 174.984 174.900 0.035 0.000 0.975 162 G CA 0.223 45.352 45.100 0.047 0.000 0.642 162 G HN 0.672 nan 8.290 nan 0.000 0.536 163 I N 1.429 122.018 120.570 0.031 0.000 2.379 163 I HA 0.295 4.465 4.170 0.000 0.000 0.290 163 I C 0.985 177.105 176.117 0.005 0.000 1.063 163 I CA -0.365 60.946 61.300 0.018 0.000 1.351 163 I CB 0.606 38.619 38.000 0.021 0.000 1.410 163 I HN 0.058 nan 8.210 nan 0.000 0.505 164 R N 5.177 125.670 120.500 -0.012 0.000 2.368 164 R HA 0.621 4.961 4.340 0.000 0.000 0.302 164 R C -0.061 176.208 176.300 -0.053 0.000 1.002 164 R CA -0.641 55.436 56.100 -0.038 0.000 0.929 164 R CB 1.322 31.591 30.300 -0.052 0.000 1.073 164 R HN 0.711 nan 8.270 nan 0.000 0.464 165 A N 1.461 124.238 122.820 -0.072 0.000 2.445 165 A HA 0.338 4.658 4.320 0.000 0.000 0.242 165 A C 1.054 178.577 177.584 -0.101 0.000 1.075 165 A CA 0.115 52.100 52.037 -0.086 0.000 0.777 165 A CB 0.359 19.293 19.000 -0.111 0.000 1.013 165 A HN 0.938 nan 8.150 nan 0.000 0.493 166 G N 0.213 108.952 108.800 -0.102 0.000 3.324 166 G HA2 0.463 4.423 3.960 0.000 0.000 0.251 166 G HA3 0.463 4.423 3.960 0.000 0.000 0.251 166 G C -0.000 174.809 174.900 -0.150 0.000 1.072 166 G CA 0.358 45.388 45.100 -0.117 0.000 0.787 166 G HN 0.741 nan 8.290 nan 0.000 0.537 167 I N -0.453 120.027 120.570 -0.150 0.000 2.947 167 I HA 0.497 4.667 4.170 0.000 0.000 0.301 167 I C -1.528 174.487 176.117 -0.170 0.000 1.453 167 I CA -1.084 60.114 61.300 -0.171 0.000 0.984 167 I CB 2.308 40.234 38.000 -0.124 0.000 1.333 167 I HN -0.108 nan 8.210 nan 0.000 0.475 171 A N 0.686 123.672 122.820 0.276 0.000 2.566 171 A HA 1.016 5.336 4.320 0.000 0.000 0.297 171 A C -0.442 177.259 177.584 0.196 0.000 1.059 171 A CA 0.021 52.242 52.037 0.305 0.000 0.691 171 A CB 1.685 20.879 19.000 0.324 0.000 1.282 171 A HN 2.551 nan 8.150 nan 0.000 0.401 172 T N -1.423 113.244 114.554 0.189 0.000 2.916 172 T HA 0.807 5.157 4.350 0.000 0.000 0.292 172 T C -0.225 174.517 174.700 0.070 0.000 1.064 172 T CA -0.046 62.103 62.100 0.081 0.000 1.011 172 T CB 1.749 70.638 68.868 0.036 0.000 1.152 172 T HN 1.696 nan 8.240 nan 0.000 0.510 173 T N -1.457 113.058 114.554 -0.065 0.000 3.418 173 T HA 0.670 5.020 4.350 0.000 0.000 0.315 173 T C 0.680 175.323 174.700 -0.096 0.000 1.447 173 T CA 0.061 62.087 62.100 -0.122 0.000 1.641 173 T CB -0.305 68.309 68.868 -0.422 0.000 0.904 173 T HN 2.034 nan 8.240 nan 0.000 0.640 174 G N 1.860 110.629 108.800 -0.051 0.000 2.548 174 G HA2 -0.104 3.856 3.960 0.000 0.000 0.208 174 G HA3 -0.104 3.856 3.960 0.000 0.000 0.208 174 G C -0.537 174.335 174.900 -0.047 0.000 1.308 174 G CA -0.668 44.398 45.100 -0.056 0.000 0.924 174 G HN 0.765 nan 8.290 nan 0.000 0.540 175 K N 0.590 120.962 120.400 -0.047 0.000 2.550 175 K HA 0.409 4.729 4.320 0.000 0.000 0.280 175 K C 1.029 177.609 176.600 -0.035 0.000 0.987 175 K CA 0.426 56.689 56.287 -0.040 0.000 1.048 175 K CB 0.067 32.546 32.500 -0.035 0.000 0.879 175 K HN 1.518 nan 8.250 nan 0.000 0.491 176 A N 3.474 126.274 122.820 -0.034 0.000 2.511 176 A HA 0.095 4.415 4.320 0.000 0.000 0.242 176 A C 0.395 177.974 177.584 -0.007 0.000 1.069 176 A CA 0.121 52.143 52.037 -0.025 0.000 0.763 176 A CB -0.023 18.951 19.000 -0.043 0.000 1.001 176 A HN 0.856 nan 8.150 nan 0.000 0.498 177 T N 0.696 115.260 114.554 0.017 0.000 2.788 177 T HA 0.376 4.726 4.350 0.000 0.000 0.287 177 T C -1.818 172.915 174.700 0.055 0.000 1.007 177 T CA -1.103 61.023 62.100 0.042 0.000 1.005 177 T CB 0.469 69.384 68.868 0.079 0.000 1.012 177 T HN 0.337 nan 8.240 nan 0.000 0.530 178 P HA -0.055 nan 4.420 nan 0.000 0.215 178 P C 1.249 178.614 177.300 0.108 0.000 1.153 178 P CA 0.697 63.839 63.100 0.070 0.000 0.853 178 P CB -0.150 31.595 31.700 0.075 0.000 0.788 179 F N 0.623 120.586 119.950 0.021 0.000 2.126 179 F HA -0.207 4.320 4.527 0.000 0.000 0.299 179 F C 2.190 178.024 175.800 0.056 0.000 1.096 179 F CA 1.668 59.690 58.000 0.037 0.000 1.255 179 F CB -0.963 38.062 39.000 0.043 0.000 0.997 179 F HN -0.099 nan 8.300 nan 0.000 0.479 180 Q N 0.005 119.793 119.800 -0.019 0.000 2.135 180 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 180 Q C 2.117 178.044 176.000 -0.122 0.000 0.981 180 Q CA 2.040 57.791 55.803 -0.087 0.000 0.856 180 Q CB -0.261 28.491 28.738 0.023 0.000 0.902 180 Q HN 0.568 nan 8.270 nan 0.000 0.425 181 E N 0.389 120.537 120.200 -0.086 0.000 2.077 181 E HA -0.190 4.160 4.350 0.000 0.000 0.193 181 E C 2.046 178.587 176.600 -0.098 0.000 0.989 181 E CA 0.911 57.260 56.400 -0.085 0.000 0.800 181 E CB -0.138 29.531 29.700 -0.052 0.000 0.746 181 E HN 0.353 nan 8.360 nan 0.000 0.452 182 L N 0.688 121.826 121.223 -0.141 0.000 2.042 182 L HA -0.200 4.140 4.340 0.000 0.000 0.210 182 L C 2.542 179.310 176.870 -0.170 0.000 1.076 182 L CA 0.906 55.654 54.840 -0.154 0.000 0.749 182 L CB -0.627 41.322 42.059 -0.183 0.000 0.893 182 L HN 0.075 nan 8.230 nan 0.000 0.432 183 V N -0.185 119.556 119.914 -0.289 0.000 2.295 183 V HA -0.283 3.837 4.120 0.000 0.000 0.246 183 V C 2.432 178.614 176.094 0.146 0.000 1.049 183 V CA 1.504 63.760 62.300 -0.073 0.000 1.024 183 V CB -0.391 31.367 31.823 -0.107 0.000 0.648 183 V HN 0.250 nan 8.190 nan 0.000 0.447 184 L N -0.307 120.962 121.223 0.077 0.000 2.083 184 L HA -0.142 4.198 4.340 0.000 0.000 0.209 184 L C 2.356 179.370 176.870 0.240 0.000 1.083 184 L CA 1.818 56.764 54.840 0.176 0.000 0.752 184 L CB -0.807 41.184 42.059 -0.113 0.000 0.899 184 L HN 0.287 nan 8.230 nan 0.000 0.433 185 K N -0.918 119.548 120.400 0.110 0.000 2.057 185 K HA -0.072 4.248 4.320 0.000 0.000 0.206 185 K C 2.148 178.832 176.600 0.141 0.000 1.050 185 K CA 1.275 57.632 56.287 0.117 0.000 0.935 185 K CB -0.336 32.191 32.500 0.045 0.000 0.715 185 K HN 0.299 nan 8.250 nan 0.000 0.439 186 A N 1.498 124.395 122.820 0.129 0.000 1.969 186 A HA -0.053 4.267 4.320 0.000 0.000 0.218 186 A C 2.354 180.125 177.584 0.313 0.000 1.169 186 A CA 1.621 53.735 52.037 0.128 0.000 0.635 186 A CB -0.583 18.385 19.000 -0.055 0.000 0.810 186 A HN 0.316 nan 8.150 nan 0.000 0.445 187 A N 0.011 123.082 122.820 0.418 0.000 1.902 187 A HA 0.162 4.482 4.320 0.000 0.000 0.217 187 A C 2.491 180.179 177.584 0.174 0.000 1.181 187 A CA 2.011 54.240 52.037 0.321 0.000 0.623 187 A CB -0.974 18.180 19.000 0.257 0.000 0.818 187 A HN 1.016 nan 8.150 nan 0.000 0.443 188 A N -0.155 122.791 122.820 0.211 0.000 1.933 188 A HA -0.151 4.169 4.320 0.000 0.000 0.218 188 A C 2.238 179.871 177.584 0.082 0.000 1.175 188 A CA 1.483 53.599 52.037 0.130 0.000 0.628 188 A CB -0.437 18.708 19.000 0.241 0.000 0.814 188 A HN 0.564 nan 8.150 nan 0.000 0.444 189 R N -0.515 120.045 120.500 0.100 0.000 2.092 189 R HA -0.023 4.317 4.340 0.000 0.000 0.231 189 R C 2.444 178.773 176.300 0.049 0.000 1.119 189 R CA 1.131 57.269 56.100 0.063 0.000 0.970 189 R CB -0.427 29.907 30.300 0.056 0.000 0.864 189 R HN 0.499 nan 8.270 nan 0.000 0.440 190 A N 0.396 123.268 122.820 0.086 0.000 1.930 190 A HA -0.153 4.167 4.320 0.000 0.000 0.217 190 A C 2.196 179.778 177.584 -0.004 0.000 1.175 190 A CA 1.669 53.743 52.037 0.063 0.000 0.627 190 A CB -0.528 18.569 19.000 0.160 0.000 0.815 190 A HN 0.283 nan 8.150 nan 0.000 0.443 191 S N -0.416 115.271 115.700 -0.021 0.000 2.356 191 S HA -0.103 4.367 4.470 0.000 0.000 0.223 191 S C 1.943 176.502 174.600 -0.069 0.000 1.032 191 S CA 1.433 59.587 58.200 -0.078 0.000 1.005 191 S CB -0.493 62.639 63.200 -0.114 0.000 0.867 191 S HN 0.484 nan 8.310 nan 0.000 0.449 192 L N 0.930 122.130 121.223 -0.040 0.000 2.079 192 L HA -0.102 4.238 4.340 0.000 0.000 0.210 192 L C 2.821 179.671 176.870 -0.034 0.000 1.081 192 L CA 1.387 56.208 54.840 -0.032 0.000 0.752 192 L CB -0.534 41.519 42.059 -0.010 0.000 0.896 192 L HN 0.426 nan 8.230 nan 0.000 0.433 193 A N -0.852 121.950 122.820 -0.030 0.000 2.016 193 A HA -0.113 4.207 4.320 0.000 0.000 0.217 193 A C 2.261 179.813 177.584 -0.054 0.000 1.162 193 A CA 1.730 53.746 52.037 -0.034 0.000 0.662 193 A CB -0.473 18.512 19.000 -0.024 0.000 0.812 193 A HN 0.503 nan 8.150 nan 0.000 0.450 194 T N -6.344 108.169 114.554 -0.068 0.000 2.969 194 T HA 0.425 4.776 4.350 0.000 0.000 0.250 194 T C 1.482 176.124 174.700 -0.096 0.000 1.021 194 T CA 1.125 63.172 62.100 -0.088 0.000 1.003 194 T CB 0.380 69.185 68.868 -0.106 0.000 1.040 194 T HN 1.603 nan 8.240 nan 0.000 0.492 195 G N 1.041 109.781 108.800 -0.099 0.000 2.176 195 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 195 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 195 G C 0.129 174.934 174.900 -0.158 0.000 0.979 195 G CA 0.035 45.066 45.100 -0.115 0.000 0.641 195 G HN 0.715 nan 8.290 nan 0.000 0.530 196 V N 3.653 123.468 119.914 -0.166 0.000 2.715 196 V HA 0.404 4.524 4.120 0.000 0.000 0.299 196 V C -0.929 175.001 176.094 -0.273 0.000 1.054 196 V CA -0.825 61.347 62.300 -0.213 0.000 1.077 196 V CB 1.374 33.090 31.823 -0.179 0.000 0.972 196 V HN 0.260 nan 8.190 nan 0.000 0.484 197 P HA 0.231 nan 4.420 nan 0.000 0.274 197 P C -0.936 176.148 177.300 -0.359 0.000 1.246 197 P CA -0.130 62.633 63.100 -0.561 0.000 0.795 197 P CB 0.990 31.884 31.700 -1.343 0.000 1.006 198 V N 0.823 120.588 119.914 -0.249 0.000 2.581 198 V HA 0.569 4.689 4.120 0.000 0.000 0.303 198 V C 0.490 176.624 176.094 0.066 0.000 1.041 198 V CA -0.157 62.057 62.300 -0.143 0.000 0.907 198 V CB 1.663 33.301 31.823 -0.309 0.000 0.994 198 V HN 0.666 nan 8.190 nan 0.000 0.442 199 T N 2.394 117.008 114.554 0.100 0.000 2.909 199 T HA 0.724 5.074 4.350 0.000 0.000 0.299 199 T C -0.592 174.196 174.700 0.146 0.000 1.073 199 T CA -0.158 62.045 62.100 0.171 0.000 0.999 199 T CB 1.734 70.725 68.868 0.206 0.000 1.098 199 T HN 1.048 nan 8.240 nan 0.000 0.477 200 T N 0.747 115.383 114.554 0.136 0.000 2.900 200 T HA 0.540 4.890 4.350 0.000 0.000 0.295 200 T C -0.813 173.939 174.700 0.087 0.000 1.044 200 T CA -0.732 61.471 62.100 0.171 0.000 0.995 200 T CB 1.245 70.240 68.868 0.210 0.000 1.072 200 T HN 0.756 nan 8.240 nan 0.000 0.473 201 H N 1.592 120.728 119.070 0.109 0.000 2.580 201 H HA 0.588 5.144 4.556 -0.000 0.000 0.322 201 H C 0.279 175.682 175.328 0.125 0.000 1.082 201 H CA 0.136 56.241 56.048 0.095 0.000 1.383 201 H CB 0.825 30.867 29.762 0.467 0.000 1.450 201 H HN 1.006 nan 8.280 nan 0.000 0.505 202 T N 1.783 116.285 114.554 -0.086 0.000 2.916 202 T HA 0.641 4.991 4.350 0.000 0.000 0.292 202 T C -0.395 174.300 174.700 -0.009 0.000 1.055 202 T CA -0.848 61.282 62.100 0.049 0.000 1.009 202 T CB 1.544 70.437 68.868 0.041 0.000 1.118 202 T HN 0.723 nan 8.240 nan 0.000 0.497 203 A N 1.186 124.040 122.820 0.056 0.000 2.650 203 A HA 0.691 5.011 4.320 0.000 0.000 0.320 203 A C 1.642 179.210 177.584 -0.027 0.000 1.466 203 A CA -0.220 51.826 52.037 0.015 0.000 1.099 203 A CB -0.863 18.139 19.000 0.004 0.000 1.136 203 A HN 1.335 nan 8.150 nan 0.000 0.532 204 A N 1.980 124.793 122.820 -0.012 0.000 1.986 204 A HA -0.143 4.177 4.320 0.000 0.000 0.220 204 A C 2.422 179.901 177.584 -0.175 0.000 1.171 204 A CA 2.243 54.262 52.037 -0.030 0.000 0.640 204 A CB -0.730 18.316 19.000 0.077 0.000 0.811 204 A HN 1.499 nan 8.150 nan 0.000 0.451 205 S N -0.646 114.991 115.700 -0.105 0.000 2.442 205 S HA -0.190 4.280 4.470 0.000 0.000 0.236 205 S C 1.413 175.914 174.600 -0.165 0.000 1.007 205 S CA 1.393 59.523 58.200 -0.117 0.000 0.965 205 S CB -0.358 62.806 63.200 -0.061 0.000 0.773 205 S HN 0.741 nan 8.310 nan 0.000 0.504 206 Q N 0.156 119.853 119.800 -0.172 0.000 2.198 206 Q HA 0.356 4.696 4.340 0.000 0.000 0.209 206 Q C -0.397 175.460 176.000 -0.239 0.000 0.848 206 Q CA -0.407 55.297 55.803 -0.165 0.000 0.974 206 Q CB 0.263 28.941 28.738 -0.101 0.000 1.115 206 Q HN 0.442 nan 8.270 nan 0.000 0.494 207 R N 0.916 121.147 120.500 -0.449 0.000 3.516 207 R HA -0.204 4.136 4.340 0.000 0.000 0.271 207 R C -0.305 175.892 176.300 -0.171 0.000 1.098 207 R CA 0.467 56.147 56.100 -0.701 0.000 0.732 207 R CB -1.393 28.552 30.300 -0.592 0.000 1.152 207 R HN 0.335 nan 8.270 nan 0.000 0.455 208 D N -0.328 120.029 120.400 -0.071 0.000 2.228 208 D HA -0.126 4.514 4.640 0.000 0.000 0.203 208 D C 1.980 178.308 176.300 0.046 0.000 0.988 208 D CA 1.717 55.717 54.000 0.000 0.000 0.864 208 D CB -0.259 40.553 40.800 0.020 0.000 0.928 208 D HN 0.639 nan 8.370 nan 0.000 0.469 209 G N 0.407 109.310 108.800 0.171 0.000 2.448 209 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 209 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 209 G C 1.525 176.402 174.900 -0.038 0.000 1.127 209 G CA 0.478 45.617 45.100 0.065 0.000 0.766 209 G HN 0.299 nan 8.290 nan 0.000 0.552 210 E N -0.353 119.894 120.200 0.078 0.000 2.028 210 E HA -0.146 4.204 4.350 0.000 0.000 0.191 210 E C 2.431 179.001 176.600 -0.051 0.000 0.988 210 E CA 1.041 57.446 56.400 0.008 0.000 0.799 210 E CB -0.160 29.582 29.700 0.070 0.000 0.755 210 E HN 0.560 nan 8.360 nan 0.000 0.447 211 Q N 0.767 120.535 119.800 -0.053 0.000 2.084 211 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 211 Q C 2.146 178.045 176.000 -0.168 0.000 0.978 211 Q CA 1.489 57.239 55.803 -0.088 0.000 0.844 211 Q CB 0.101 28.793 28.738 -0.077 0.000 0.898 211 Q HN 0.304 nan 8.270 nan 0.000 0.426 212 Q N -0.164 119.518 119.800 -0.196 0.000 2.061 212 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 212 Q C 2.146 177.873 176.000 -0.455 0.000 0.984 212 Q CA 1.501 57.068 55.803 -0.393 0.000 0.846 212 Q CB -0.290 28.322 28.738 -0.210 0.000 0.902 212 Q HN 0.493 nan 8.270 nan 0.000 0.421 213 A N 1.204 123.897 122.820 -0.211 0.000 1.940 213 A HA -0.147 4.173 4.320 0.000 0.000 0.219 213 A C 2.322 179.942 177.584 0.061 0.000 1.176 213 A CA 1.678 53.682 52.037 -0.055 0.000 0.631 213 A CB -0.787 17.973 19.000 -0.400 0.000 0.814 213 A HN 0.415 nan 8.150 nan 0.000 0.446 214 A N -0.245 122.555 122.820 -0.034 0.000 1.930 214 A HA -0.043 4.277 4.320 0.000 0.000 0.217 214 A C 2.107 179.676 177.584 -0.026 0.000 1.175 214 A CA 1.468 53.503 52.037 -0.003 0.000 0.627 214 A CB -0.541 18.444 19.000 -0.024 0.000 0.815 214 A HN 0.501 nan 8.150 nan 0.000 0.443 215 I N -1.648 118.837 120.570 -0.141 0.000 2.202 215 I HA -0.208 3.962 4.170 0.000 0.000 0.242 215 I C 2.182 178.269 176.117 -0.051 0.000 1.091 215 I CA 1.137 62.341 61.300 -0.159 0.000 1.368 215 I CB -0.373 37.450 38.000 -0.295 0.000 1.058 215 I HN 0.267 nan 8.210 nan 0.000 0.410 216 F N 1.307 121.300 119.950 0.072 0.000 2.134 216 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 216 F C 2.536 178.388 175.800 0.087 0.000 1.097 216 F CA 1.284 59.339 58.000 0.093 0.000 1.264 216 F CB -0.991 38.099 39.000 0.150 0.000 1.001 216 F HN 0.103 nan 8.300 nan 0.000 0.479 217 E N -0.207 120.164 120.200 0.287 0.000 2.153 217 E HA -0.173 4.177 4.350 0.000 0.000 0.194 217 E C 2.256 178.926 176.600 0.116 0.000 0.988 217 E CA 1.394 57.904 56.400 0.184 0.000 0.811 217 E CB -0.307 29.497 29.700 0.173 0.000 0.746 217 E HN 0.389 nan 8.360 nan 0.000 0.466 218 S N 0.709 116.465 115.700 0.094 0.000 2.469 218 S HA -0.109 4.361 4.470 0.000 0.000 0.238 218 S C 1.491 176.132 174.600 0.067 0.000 0.998 218 S CA 0.787 59.023 58.200 0.061 0.000 0.957 218 S CB 0.065 63.286 63.200 0.035 0.000 0.764 218 S HN 0.119 nan 8.310 nan 0.000 0.514 219 E N 0.443 120.702 120.200 0.098 0.000 2.498 219 E HA 0.243 4.593 4.350 0.000 0.000 0.203 219 E C 1.207 177.855 176.600 0.078 0.000 1.013 219 E CA 0.455 56.909 56.400 0.091 0.000 0.927 219 E CB 0.314 30.089 29.700 0.125 0.000 1.012 219 E HN 0.672 nan 8.360 nan 0.000 0.482 220 G N 2.053 110.900 108.800 0.078 0.000 2.147 220 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 220 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 220 G C 0.068 174.995 174.900 0.045 0.000 1.005 220 G CA 0.435 45.567 45.100 0.053 0.000 0.713 220 G HN 0.238 nan 8.290 nan 0.000 0.515 221 L N 1.738 123.005 121.223 0.073 0.000 2.380 221 L HA 0.676 5.016 4.340 0.000 0.000 0.273 221 L C 1.010 177.879 176.870 -0.001 0.000 1.138 221 L CA 0.256 55.115 54.840 0.031 0.000 0.832 221 L CB 1.332 43.414 42.059 0.040 0.000 1.124 221 L HN 0.503 nan 8.230 nan 0.000 0.454 222 S N 5.905 121.572 115.700 -0.056 0.000 2.510 222 S HA 0.310 4.780 4.470 0.000 0.000 0.279 222 S C -1.601 172.886 174.600 -0.188 0.000 1.284 222 S CA -0.872 57.267 58.200 -0.103 0.000 1.059 222 S CB 0.757 63.901 63.200 -0.092 0.000 0.901 222 S HN 0.650 nan 8.310 nan 0.000 0.491 223 P HA -0.126 nan 4.420 nan 0.000 0.218 223 P C 1.347 178.390 177.300 -0.428 0.000 1.146 223 P CA 1.370 63.986 63.100 -0.808 0.000 0.813 223 P CB -0.080 30.915 31.700 -1.175 0.000 0.778 224 S N -2.036 113.526 115.700 -0.229 0.000 2.607 224 S HA 0.033 4.503 4.470 0.000 0.000 0.224 224 S C 1.646 176.242 174.600 -0.007 0.000 0.969 224 S CA 0.298 58.445 58.200 -0.088 0.000 0.927 224 S CB -0.544 62.616 63.200 -0.066 0.000 0.772 224 S HN 0.011 nan 8.310 nan 0.000 0.533 225 R N 0.726 121.187 120.500 -0.065 0.000 2.317 225 R HA 0.358 4.698 4.340 0.000 0.000 0.208 225 R C -0.412 175.888 176.300 -0.001 0.000 0.914 225 R CA 0.114 56.163 56.100 -0.084 0.000 1.060 225 R CB 0.207 30.416 30.300 -0.153 0.000 1.015 225 R HN 0.355 nan 8.270 nan 0.000 0.498 226 V N 0.675 120.653 119.914 0.106 0.000 2.448 226 V HA 0.220 4.340 4.120 0.000 0.000 0.295 226 V C -0.307 175.948 176.094 0.269 0.000 1.025 226 V CA -1.200 61.195 62.300 0.157 0.000 0.859 226 V CB 2.232 34.143 31.823 0.148 0.000 0.988 226 V HN 0.097 nan 8.190 nan 0.000 0.431 227 C N 7.270 126.701 119.300 0.218 0.000 2.264 227 C HA 0.557 5.017 4.460 0.000 0.000 0.324 227 C C -0.018 174.985 174.990 0.023 0.000 1.267 227 C CA -0.681 58.315 59.018 -0.036 0.000 1.618 227 C CB -0.665 26.884 27.740 -0.318 0.000 2.278 227 C HN 0.702 nan 8.230 nan 0.000 0.499 228 I N 6.814 127.379 120.570 -0.009 0.000 2.308 228 I HA 0.292 4.462 4.170 0.000 0.000 0.293 228 I C 1.158 177.219 176.117 -0.093 0.000 1.078 228 I CA 0.578 61.861 61.300 -0.029 0.000 1.292 228 I CB 0.030 37.978 38.000 -0.087 0.000 1.423 228 I HN 0.888 nan 8.210 nan 0.000 0.493 229 G N 4.520 113.241 108.800 -0.132 0.000 2.522 229 G HA2 0.358 4.318 3.960 0.000 0.000 0.304 229 G HA3 0.358 4.318 3.960 0.000 0.000 0.304 229 G C 0.206 174.885 174.900 -0.369 0.000 1.210 229 G CA -0.234 44.690 45.100 -0.293 0.000 0.960 229 G HN 0.762 nan 8.290 nan 0.000 0.497 230 H N -1.030 117.801 119.070 -0.399 0.000 2.861 230 H HA -0.152 4.404 4.556 0.000 0.000 0.289 230 H C 1.850 177.045 175.328 -0.221 0.000 1.176 230 H CA 0.498 56.243 56.048 -0.504 0.000 1.146 230 H CB -1.807 27.622 29.762 -0.554 0.000 1.330 230 H HN 0.328 nan 8.280 nan 0.000 0.379 231 S N 0.055 115.724 115.700 -0.050 0.000 2.489 231 S HA -0.074 4.396 4.470 0.000 0.000 0.228 231 S C 1.654 176.283 174.600 0.048 0.000 0.995 231 S CA 0.771 58.985 58.200 0.022 0.000 0.934 231 S CB 0.139 63.318 63.200 -0.036 0.000 0.771 231 S HN 0.680 nan 8.310 nan 0.000 0.522 232 D N 0.748 121.163 120.400 0.025 0.000 2.349 232 D HA -0.042 4.598 4.640 0.000 0.000 0.224 232 D C 0.353 176.700 176.300 0.079 0.000 1.029 232 D CA 0.302 54.338 54.000 0.059 0.000 0.879 232 D CB -0.212 40.630 40.800 0.070 0.000 0.906 232 D HN 0.131 nan 8.370 nan 0.000 0.528 233 D N 0.264 120.711 120.400 0.078 0.000 2.312 233 D HA -0.040 4.600 4.640 0.000 0.000 0.211 233 D C 0.601 176.937 176.300 0.060 0.000 0.964 233 D CA 0.797 54.846 54.000 0.082 0.000 0.877 233 D CB 0.184 41.034 40.800 0.083 0.000 0.924 233 D HN 0.184 nan 8.370 nan 0.000 0.515 234 T N -0.738 113.859 114.554 0.072 0.000 2.925 234 T HA 0.154 4.504 4.350 0.000 0.000 0.285 234 T C 0.058 174.801 174.700 0.071 0.000 1.021 234 T CA -0.737 61.398 62.100 0.059 0.000 1.042 234 T CB 1.425 70.328 68.868 0.057 0.000 1.037 234 T HN -0.263 nan 8.240 nan 0.000 0.481 235 D N 1.450 121.881 120.400 0.052 0.000 2.369 235 D HA 0.080 4.720 4.640 0.000 0.000 0.211 235 D C -0.101 176.236 176.300 0.062 0.000 1.077 235 D CA 0.014 54.046 54.000 0.054 0.000 0.842 235 D CB 0.329 41.152 40.800 0.038 0.000 0.947 235 D HN 0.530 nan 8.370 nan 0.000 0.509 236 D N 1.688 122.134 120.400 0.077 0.000 2.455 236 D HA -0.055 4.585 4.640 0.000 0.000 0.234 236 D C 1.362 177.742 176.300 0.134 0.000 1.224 236 D CA -0.297 53.758 54.000 0.092 0.000 0.999 236 D CB 0.381 41.224 40.800 0.072 0.000 1.072 236 D HN -0.031 nan 8.370 nan 0.000 0.514 237 L N 3.418 124.694 121.223 0.088 0.000 2.191 237 L HA -0.166 4.174 4.340 0.000 0.000 0.212 237 L C 2.320 179.228 176.870 0.064 0.000 1.103 237 L CA 1.781 56.664 54.840 0.071 0.000 0.769 237 L CB -0.716 41.379 42.059 0.059 0.000 0.908 237 L HN 0.437 nan 8.230 nan 0.000 0.438 238 S N -1.655 114.092 115.700 0.079 0.000 2.383 238 S HA -0.285 4.185 4.470 0.000 0.000 0.227 238 S C 2.139 176.788 174.600 0.080 0.000 1.026 238 S CA 1.111 59.353 58.200 0.069 0.000 0.981 238 S CB -1.234 62.006 63.200 0.066 0.000 0.818 238 S HN 0.575 nan 8.310 nan 0.000 0.472 239 Y N 2.707 122.997 120.300 -0.017 0.000 2.128 239 Y HA -0.055 4.495 4.550 -0.000 0.000 0.284 239 Y C 1.936 177.806 175.900 -0.051 0.000 1.154 239 Y CA 1.463 59.544 58.100 -0.032 0.000 1.149 239 Y CB -0.570 37.871 38.460 -0.032 0.000 0.976 239 Y HN 0.230 nan 8.280 nan 0.000 0.505 240 L N -0.975 120.102 121.223 -0.245 0.000 2.027 240 L HA -0.195 4.145 4.340 0.000 0.000 0.206 240 L C 2.632 179.318 176.870 -0.307 0.000 1.074 240 L CA 1.916 56.530 54.840 -0.377 0.000 0.745 240 L CB -1.047 40.909 42.059 -0.170 0.000 0.898 240 L HN 0.230 nan 8.230 nan 0.000 0.433 241 T N -0.472 113.970 114.554 -0.186 0.000 2.821 241 T HA -0.116 4.234 4.350 0.000 0.000 0.267 241 T C 1.843 176.384 174.700 -0.265 0.000 1.046 241 T CA 1.300 63.269 62.100 -0.219 0.000 1.139 241 T CB 0.023 68.896 68.868 0.008 0.000 0.871 241 T HN 0.419 nan 8.240 nan 0.000 0.454 242 A N 0.625 123.357 122.820 -0.146 0.000 1.930 242 A HA 0.103 4.423 4.320 0.000 0.000 0.217 242 A C 2.256 179.768 177.584 -0.120 0.000 1.175 242 A CA 1.097 53.080 52.037 -0.091 0.000 0.627 242 A CB -0.636 18.348 19.000 -0.028 0.000 0.815 242 A HN 0.557 nan 8.150 nan 0.000 0.443 243 L N -0.968 120.131 121.223 -0.207 0.000 2.072 243 L HA -0.122 4.218 4.340 0.000 0.000 0.205 243 L C 3.069 179.892 176.870 -0.078 0.000 1.079 243 L CA 0.927 55.676 54.840 -0.151 0.000 0.752 243 L CB -0.453 41.406 42.059 -0.333 0.000 0.906 243 L HN 0.418 nan 8.230 nan 0.000 0.436 244 A N 0.048 122.687 122.820 -0.301 0.000 1.933 244 A HA -0.155 4.165 4.320 0.000 0.000 0.218 244 A C 2.528 179.882 177.584 -0.384 0.000 1.175 244 A CA 1.580 53.360 52.037 -0.429 0.000 0.628 244 A CB -0.670 17.816 19.000 -0.857 0.000 0.814 244 A HN 0.388 nan 8.150 nan 0.000 0.444 245 A N -0.004 122.589 122.820 -0.379 0.000 1.940 245 A HA -0.194 4.126 4.320 0.000 0.000 0.219 245 A C 2.174 179.775 177.584 0.029 0.000 1.176 245 A CA 1.645 53.668 52.037 -0.023 0.000 0.631 245 A CB -0.436 18.595 19.000 0.051 0.000 0.814 245 A HN 0.554 nan 8.150 nan 0.000 0.446 246 R N -1.752 118.762 120.500 0.024 0.000 2.307 246 R HA 0.168 4.508 4.340 0.000 0.000 0.199 246 R C 1.351 177.626 176.300 -0.041 0.000 1.000 246 R CA 0.625 56.761 56.100 0.059 0.000 1.023 246 R CB -0.073 30.338 30.300 0.186 0.000 0.908 246 R HN 0.726 nan 8.270 nan 0.000 0.473 247 G N -1.044 107.719 108.800 -0.061 0.000 2.192 247 G HA2 -0.254 3.706 3.960 0.000 0.000 0.193 247 G HA3 -0.254 3.706 3.960 0.000 0.000 0.193 247 G C -0.229 174.541 174.900 -0.216 0.000 0.999 247 G CA -0.645 44.367 45.100 -0.146 0.000 0.659 247 G HN 0.193 nan 8.290 nan 0.000 0.503 248 Y N 0.908 121.170 120.300 -0.063 0.000 2.397 248 Y HA 0.500 5.050 4.550 -0.000 0.000 0.335 248 Y C 1.226 177.068 175.900 -0.097 0.000 1.213 248 Y CA -0.564 57.498 58.100 -0.063 0.000 1.391 248 Y CB 0.516 38.934 38.460 -0.069 0.000 1.293 248 Y HN -0.001 nan 8.280 nan 0.000 0.557 249 L N 4.391 125.648 121.223 0.056 0.000 2.371 249 L HA 0.172 4.512 4.340 0.000 0.000 0.272 249 L C -0.215 176.599 176.870 -0.094 0.000 1.124 249 L CA -0.213 54.578 54.840 -0.082 0.000 0.816 249 L CB 0.606 42.515 42.059 -0.250 0.000 1.129 249 L HN 0.486 nan 8.230 nan 0.000 0.448 250 I N 2.553 123.044 120.570 -0.132 0.000 2.354 250 I HA 0.253 4.423 4.170 0.000 0.000 0.286 250 I C 0.790 176.821 176.117 -0.142 0.000 1.007 250 I CA -0.393 60.826 61.300 -0.135 0.000 1.167 250 I CB 1.129 39.050 38.000 -0.131 0.000 1.320 250 I HN 0.562 nan 8.210 nan 0.000 0.458 251 G N 7.487 116.196 108.800 -0.151 0.000 2.448 251 G HA2 0.477 4.438 3.960 0.000 0.000 0.309 251 G HA3 0.477 4.438 3.960 0.000 0.000 0.309 251 G C -0.054 174.772 174.900 -0.123 0.000 1.027 251 G CA -0.396 44.612 45.100 -0.153 0.000 1.104 251 G HN 0.560 nan 8.290 nan 0.000 0.428 252 L N 3.277 124.452 121.223 -0.079 0.000 2.397 252 L HA 0.258 4.598 4.340 0.000 0.000 0.263 252 L C 0.161 177.017 176.870 -0.023 0.000 1.136 252 L CA -0.550 54.269 54.840 -0.035 0.000 1.019 252 L CB 0.660 42.724 42.059 0.008 0.000 1.352 252 L HN 0.671 nan 8.230 nan 0.000 0.420 253 D N -2.452 117.895 120.400 -0.088 0.000 2.469 253 D HA -0.017 4.623 4.640 0.000 0.000 0.215 253 D C 0.950 177.221 176.300 -0.049 0.000 1.154 253 D CA 0.001 53.948 54.000 -0.089 0.000 0.832 253 D CB 0.084 40.736 40.800 -0.247 0.000 1.008 253 D HN 0.419 nan 8.370 nan 0.000 0.506 254 H N 0.403 119.411 119.070 -0.103 0.000 2.486 254 H HA 0.226 4.782 4.556 0.000 0.000 0.284 254 H C 1.192 176.548 175.328 0.047 0.000 1.103 254 H CA -0.486 55.425 56.048 -0.228 0.000 1.089 254 H CB 0.671 30.216 29.762 -0.361 0.000 1.603 254 H HN -0.011 nan 8.280 nan 0.000 0.557 255 I N 1.856 122.568 120.570 0.236 0.000 2.145 255 I HA -0.188 3.982 4.170 0.000 0.000 0.244 255 I C -0.700 175.562 176.117 0.243 0.000 1.075 255 I CA 1.247 62.716 61.300 0.282 0.000 1.332 255 I CB -2.096 36.108 38.000 0.339 0.000 1.033 255 I HN 0.290 nan 8.210 nan 0.000 0.410 256 P HA -0.051 nan 4.420 nan 0.000 0.253 256 P C 0.178 177.414 177.300 -0.107 0.000 1.260 256 P CA 0.502 63.320 63.100 -0.470 0.000 0.800 256 P CB -0.521 30.429 31.700 -1.250 0.000 1.162 257 H N 0.428 119.474 119.070 -0.040 0.000 3.004 257 H HA 0.363 4.919 4.556 0.000 0.000 0.267 257 H C -0.073 175.243 175.328 -0.019 0.000 1.165 257 H CA 0.132 56.153 56.048 -0.046 0.000 1.450 257 H CB 0.455 30.082 29.762 -0.224 0.000 1.488 257 H HN 0.030 nan 8.280 nan 0.000 0.478 258 S N 1.727 117.455 115.700 0.048 0.000 2.566 258 S HA 0.432 4.902 4.470 0.000 0.000 0.273 258 S C 0.106 174.726 174.600 0.033 0.000 1.157 258 S CA -0.374 57.860 58.200 0.056 0.000 0.938 258 S CB 1.242 64.496 63.200 0.091 0.000 1.087 258 S HN 0.692 nan 8.310 nan 0.000 0.474 259 A N 4.563 127.404 122.820 0.034 0.000 2.387 259 A HA 0.448 4.768 4.320 0.000 0.000 0.234 259 A C 0.529 178.133 177.584 0.034 0.000 1.253 259 A CA -0.245 51.811 52.037 0.031 0.000 0.894 259 A CB -0.407 18.612 19.000 0.031 0.000 0.963 259 A HN 0.792 nan 8.150 nan 0.000 0.508 260 I N 0.252 120.845 120.570 0.038 0.000 2.826 260 I HA 0.110 4.280 4.170 0.000 0.000 0.295 260 I C 1.639 177.778 176.117 0.036 0.000 1.213 260 I CA 1.654 62.976 61.300 0.036 0.000 1.436 260 I CB 0.356 38.380 38.000 0.039 0.000 1.348 260 I HN 0.513 nan 8.210 nan 0.000 0.570 261 G N 5.459 114.277 108.800 0.030 0.000 2.234 261 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 261 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 261 G C 0.466 175.381 174.900 0.026 0.000 0.987 261 G CA 0.455 45.572 45.100 0.029 0.000 0.625 261 G HN 0.706 nan 8.290 nan 0.000 0.532 262 L N -3.041 118.198 121.223 0.027 0.000 3.347 262 L HA 0.719 5.059 4.340 0.000 0.000 0.306 262 L C 1.129 178.013 176.870 0.025 0.000 1.301 262 L CA -0.219 54.636 54.840 0.025 0.000 0.985 262 L CB 0.497 42.573 42.059 0.027 0.000 1.400 262 L HN -0.035 nan 8.230 nan 0.000 0.601 263 E N 0.574 120.787 120.200 0.023 0.000 2.333 263 E HA -0.162 4.188 4.350 0.000 0.000 0.198 263 E C 0.980 177.591 176.600 0.019 0.000 1.007 263 E CA 1.145 57.558 56.400 0.022 0.000 0.845 263 E CB 0.015 29.727 29.700 0.019 0.000 0.766 263 E HN 0.485 nan 8.360 nan 0.000 0.507 264 D N 0.047 120.457 120.400 0.017 0.000 2.363 264 D HA -0.059 4.581 4.640 0.000 0.000 0.220 264 D C 0.167 176.475 176.300 0.013 0.000 0.994 264 D CA 0.384 54.392 54.000 0.013 0.000 0.890 264 D CB -0.116 40.691 40.800 0.011 0.000 0.906 264 D HN 0.017 nan 8.370 nan 0.000 0.530 265 N N 0.753 119.463 118.700 0.018 0.000 2.645 265 N HA 0.185 4.925 4.740 0.000 0.000 0.233 265 N C 0.722 176.250 175.510 0.029 0.000 1.058 265 N CA -0.214 52.847 53.050 0.020 0.000 0.942 265 N CB 1.050 39.551 38.487 0.023 0.000 1.210 265 N HN -0.155 nan 8.380 nan 0.000 0.512 266 A N 2.669 125.504 122.820 0.024 0.000 1.933 266 A HA -0.176 4.144 4.320 0.000 0.000 0.218 266 A C 2.162 179.782 177.584 0.060 0.000 1.175 266 A CA 2.056 54.113 52.037 0.033 0.000 0.628 266 A CB -0.685 18.327 19.000 0.020 0.000 0.814 266 A HN 0.737 nan 8.150 nan 0.000 0.444 267 S N 0.249 115.983 115.700 0.057 0.000 2.368 267 S HA 0.008 4.478 4.470 0.000 0.000 0.225 267 S C 2.104 176.843 174.600 0.231 0.000 1.030 267 S CA 1.399 59.672 58.200 0.121 0.000 0.999 267 S CB -0.723 62.469 63.200 -0.014 0.000 0.844 267 S HN 0.892 nan 8.310 nan 0.000 0.459 268 A N 2.460 125.366 122.820 0.143 0.000 1.873 268 A HA -0.010 4.310 4.320 0.000 0.000 0.215 268 A C 2.581 180.210 177.584 0.076 0.000 1.186 268 A CA 2.104 54.210 52.037 0.116 0.000 0.616 268 A CB -1.351 17.692 19.000 0.072 0.000 0.823 268 A HN 0.842 nan 8.150 nan 0.000 0.442 269 S N 0.342 116.079 115.700 0.063 0.000 2.382 269 S HA 0.008 4.478 4.470 0.000 0.000 0.228 269 S C 2.112 176.741 174.600 0.050 0.000 1.027 269 S CA 1.390 59.618 58.200 0.046 0.000 0.991 269 S CB -0.744 62.479 63.200 0.037 0.000 0.823 269 S HN 0.924 nan 8.310 nan 0.000 0.469 270 A N 1.852 124.717 122.820 0.074 0.000 1.883 270 A HA 0.007 4.327 4.320 0.000 0.000 0.217 270 A C 2.286 179.902 177.584 0.052 0.000 1.186 270 A CA 1.791 53.877 52.037 0.082 0.000 0.624 270 A CB -0.913 18.170 19.000 0.140 0.000 0.822 270 A HN 0.569 nan 8.150 nan 0.000 0.444 271 L N -0.978 120.267 121.223 0.036 0.000 2.095 271 L HA 0.080 4.420 4.340 0.000 0.000 0.204 271 L C 2.110 178.950 176.870 -0.051 0.000 1.080 271 L CA 1.580 56.367 54.840 -0.089 0.000 0.759 271 L CB -0.191 41.723 42.059 -0.241 0.000 0.914 271 L HN 0.367 nan 8.230 nan 0.000 0.439 272 L N -1.050 120.163 121.223 -0.016 0.000 2.408 272 L HA 0.392 4.732 4.340 0.000 0.000 0.215 272 L C 1.092 177.968 176.870 0.011 0.000 1.081 272 L CA 0.264 55.099 54.840 -0.009 0.000 0.840 272 L CB -0.606 41.446 42.059 -0.011 0.000 1.002 272 L HN 0.445 nan 8.230 nan 0.000 0.468 273 G N 1.145 109.956 108.800 0.018 0.000 2.756 273 G HA2 -0.239 3.721 3.960 0.000 0.000 0.678 273 G HA3 -0.239 3.721 3.960 0.000 0.000 0.678 273 G C 0.046 174.965 174.900 0.031 0.000 1.349 273 G CA -0.126 44.989 45.100 0.026 0.000 0.847 273 G HN 0.321 nan 8.290 nan 0.000 0.548 274 I N -2.531 118.057 120.570 0.029 0.000 4.081 274 I HA 0.450 4.620 4.170 0.000 0.000 0.333 274 I C 0.941 177.074 176.117 0.027 0.000 1.413 274 I CA -0.589 60.728 61.300 0.027 0.000 1.110 274 I CB 0.169 38.182 38.000 0.021 0.000 1.082 274 I HN 0.298 nan 8.210 nan 0.000 0.402 275 R N 2.459 122.978 120.500 0.032 0.000 2.390 275 R HA 0.326 4.666 4.340 0.000 0.000 0.291 275 R C 0.651 176.973 176.300 0.036 0.000 1.070 275 R CA -0.064 56.053 56.100 0.028 0.000 1.014 275 R CB 1.069 31.390 30.300 0.035 0.000 1.007 275 R HN 0.458 nan 8.270 nan 0.000 0.466 276 S N 3.112 118.812 115.700 0.001 0.000 2.593 276 S HA 0.008 4.478 4.470 0.000 0.000 0.269 276 S C 1.389 175.999 174.600 0.017 0.000 1.334 276 S CA -0.852 57.334 58.200 -0.023 0.000 1.015 276 S CB 0.505 63.620 63.200 -0.142 0.000 0.912 276 S HN 0.918 nan 8.310 nan 0.000 0.541 277 W N 1.566 122.860 121.300 -0.010 0.000 2.374 277 W HA -0.175 4.485 4.660 0.000 0.000 0.288 277 W C 1.110 177.575 176.519 -0.090 0.000 1.218 277 W CA 1.124 58.472 57.345 0.004 0.000 1.245 277 W CB -1.018 28.497 29.460 0.091 0.000 1.126 277 W HN 0.676 nan 8.180 nan 0.000 0.545 278 Q N 1.214 120.459 119.800 -0.926 0.000 2.079 278 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 278 Q C 2.377 178.168 176.000 -0.348 0.000 0.974 278 Q CA 3.223 58.386 55.803 -1.067 0.000 0.840 278 Q CB -0.981 27.089 28.738 -1.113 0.000 0.898 278 Q HN 0.133 nan 8.270 nan 0.000 0.430 279 T N 0.497 114.935 114.554 -0.193 0.000 2.720 279 T HA -0.168 4.182 4.350 0.000 0.000 0.268 279 T C 1.685 176.395 174.700 0.017 0.000 1.037 279 T CA 1.476 63.547 62.100 -0.048 0.000 1.144 279 T CB -0.146 68.707 68.868 -0.026 0.000 0.864 279 T HN 0.233 nan 8.240 nan 0.000 0.444 280 R N 0.842 121.369 120.500 0.045 0.000 2.075 280 R HA 0.085 4.425 4.340 0.000 0.000 0.232 280 R C 2.795 179.169 176.300 0.124 0.000 1.126 280 R CA 1.244 57.405 56.100 0.103 0.000 0.963 280 R CB -0.422 29.970 30.300 0.154 0.000 0.858 280 R HN 0.341 nan 8.270 nan 0.000 0.435 281 A N 1.023 123.925 122.820 0.136 0.000 2.015 281 A HA -0.077 4.243 4.320 0.000 0.000 0.219 281 A C 2.077 179.798 177.584 0.227 0.000 1.163 281 A CA 0.977 53.131 52.037 0.196 0.000 0.646 281 A CB -0.418 18.698 19.000 0.194 0.000 0.806 281 A HN 0.187 nan 8.150 nan 0.000 0.448 282 L N -0.614 120.728 121.223 0.198 0.000 2.275 282 L HA -0.117 4.223 4.340 0.000 0.000 0.215 282 L C 2.215 179.159 176.870 0.123 0.000 1.119 282 L CA 0.520 55.474 54.840 0.190 0.000 0.790 282 L CB -0.408 41.741 42.059 0.151 0.000 0.919 282 L HN 0.393 nan 8.230 nan 0.000 0.443 283 L N -0.515 120.772 121.223 0.105 0.000 2.201 283 L HA -0.205 4.135 4.340 0.000 0.000 0.212 283 L C 2.383 179.303 176.870 0.082 0.000 1.105 283 L CA 1.071 55.961 54.840 0.083 0.000 0.775 283 L CB -0.349 41.753 42.059 0.072 0.000 0.913 283 L HN 0.246 nan 8.230 nan 0.000 0.440 284 I N -0.084 120.546 120.570 0.101 0.000 2.179 284 I HA -0.313 3.857 4.170 0.000 0.000 0.242 284 I C 2.689 178.856 176.117 0.084 0.000 1.088 284 I CA 1.387 62.741 61.300 0.090 0.000 1.357 284 I CB -0.410 37.656 38.000 0.111 0.000 1.051 284 I HN 0.242 nan 8.210 nan 0.000 0.409 285 K N 1.503 121.961 120.400 0.098 0.000 2.032 285 K HA -0.223 4.097 4.320 0.000 0.000 0.209 285 K C 2.259 178.893 176.600 0.058 0.000 1.048 285 K CA 1.688 58.017 56.287 0.070 0.000 0.927 285 K CB -0.166 32.374 32.500 0.067 0.000 0.712 285 K HN 0.292 nan 8.250 nan 0.000 0.441 286 A N 1.481 124.340 122.820 0.065 0.000 1.873 286 A HA -0.191 4.129 4.320 0.000 0.000 0.218 286 A C 2.173 179.803 177.584 0.078 0.000 1.193 286 A CA 1.682 53.756 52.037 0.062 0.000 0.629 286 A CB -0.806 18.232 19.000 0.064 0.000 0.826 286 A HN 0.361 nan 8.150 nan 0.000 0.447 287 L N -0.683 120.594 121.223 0.090 0.000 2.042 287 L HA -0.207 4.133 4.340 0.000 0.000 0.210 287 L C 2.555 179.503 176.870 0.131 0.000 1.076 287 L CA 1.367 56.289 54.840 0.137 0.000 0.749 287 L CB -0.531 41.589 42.059 0.101 0.000 0.893 287 L HN 0.420 nan 8.230 nan 0.000 0.432 288 I N -0.120 120.495 120.570 0.075 0.000 2.179 288 I HA -0.310 3.860 4.170 0.000 0.000 0.242 288 I C 1.917 178.038 176.117 0.007 0.000 1.088 288 I CA 1.319 62.642 61.300 0.039 0.000 1.357 288 I CB -0.425 37.592 38.000 0.028 0.000 1.051 288 I HN 0.278 nan 8.210 nan 0.000 0.409 289 D N 0.294 120.702 120.400 0.014 0.000 2.310 289 D HA -0.175 4.465 4.640 0.000 0.000 0.212 289 D C 1.872 178.158 176.300 -0.023 0.000 0.965 289 D CA 0.991 54.988 54.000 -0.005 0.000 0.879 289 D CB -0.135 40.669 40.800 0.006 0.000 0.921 289 D HN 0.451 nan 8.370 nan 0.000 0.510 290 Q N -1.007 118.786 119.800 -0.012 0.000 2.319 290 Q HA 0.271 4.611 4.340 0.000 0.000 0.202 290 Q C 0.821 176.630 176.000 -0.318 0.000 0.896 290 Q CA 0.260 56.026 55.803 -0.062 0.000 0.942 290 Q CB 0.901 29.700 28.738 0.101 0.000 1.083 290 Q HN 0.261 nan 8.270 nan 0.000 0.510 291 G N 0.074 108.713 108.800 -0.268 0.000 2.134 291 G HA2 -0.257 3.703 3.960 0.000 0.000 0.209 291 G HA3 -0.257 3.703 3.960 0.000 0.000 0.209 291 G C -0.139 174.506 174.900 -0.426 0.000 0.993 291 G CA -0.215 44.666 45.100 -0.366 0.000 0.669 291 G HN 0.370 nan 8.290 nan 0.000 0.519 292 Y N 0.359 120.652 120.300 -0.012 0.000 2.681 292 Y HA 0.333 4.883 4.550 0.000 0.000 0.267 292 Y C 2.473 178.360 175.900 -0.022 0.000 1.166 292 Y CA 0.187 58.276 58.100 -0.017 0.000 1.209 292 Y CB -0.352 38.097 38.460 -0.018 0.000 1.161 292 Y HN 0.474 nan 8.280 nan 0.000 0.534 293 M N -0.789 118.854 119.600 0.073 0.000 2.192 293 M HA -0.285 4.195 4.480 0.000 0.000 0.259 293 M C 1.210 177.528 176.300 0.029 0.000 1.071 293 M CA 2.017 57.341 55.300 0.039 0.000 1.082 293 M CB -0.358 32.247 32.600 0.009 0.000 1.373 293 M HN 0.091 nan 8.290 nan 0.000 0.408 294 K N -0.133 120.290 120.400 0.038 0.000 2.439 294 K HA -0.050 4.270 4.320 0.000 0.000 0.197 294 K C 1.178 177.786 176.600 0.015 0.000 1.041 294 K CA 0.705 57.004 56.287 0.021 0.000 0.970 294 K CB 0.096 32.610 32.500 0.023 0.000 0.773 294 K HN 0.408 nan 8.250 nan 0.000 0.479 295 Q N -0.070 119.749 119.800 0.032 0.000 2.219 295 Q HA 0.266 4.606 4.340 0.000 0.000 0.209 295 Q C -0.290 175.678 176.000 -0.054 0.000 0.854 295 Q CA 0.145 55.943 55.803 -0.008 0.000 0.960 295 Q CB 0.652 29.393 28.738 0.004 0.000 1.116 295 Q HN 0.183 nan 8.270 nan 0.000 0.500 296 I N 0.952 121.496 120.570 -0.043 0.000 2.359 296 I HA 0.303 4.473 4.170 0.000 0.000 0.294 296 I C -0.565 175.490 176.117 -0.104 0.000 0.987 296 I CA -0.594 60.669 61.300 -0.062 0.000 1.225 296 I CB 1.202 39.189 38.000 -0.021 0.000 1.366 296 I HN -0.116 nan 8.210 nan 0.000 0.466 297 L N 7.014 128.157 121.223 -0.134 0.000 2.385 297 L HA 0.630 4.970 4.340 0.000 0.000 0.273 297 L C -0.641 176.175 176.870 -0.091 0.000 0.990 297 L CA -0.990 53.758 54.840 -0.152 0.000 0.821 297 L CB 2.070 43.970 42.059 -0.266 0.000 1.279 297 L HN 0.358 nan 8.230 nan 0.000 0.412 298 V N -0.394 119.485 119.914 -0.059 0.000 2.680 298 V HA 0.905 5.025 4.120 0.000 0.000 0.309 298 V C -0.361 175.755 176.094 0.037 0.000 1.052 298 V CA -0.157 62.142 62.300 -0.001 0.000 0.908 298 V CB 1.762 33.600 31.823 0.025 0.000 1.001 298 V HN 0.783 nan 8.190 nan 0.000 0.431 299 S N 1.709 117.455 115.700 0.077 0.000 2.727 299 S HA 0.517 4.987 4.470 0.000 0.000 0.278 299 S C 0.076 174.780 174.600 0.173 0.000 1.186 299 S CA -0.437 57.841 58.200 0.129 0.000 0.836 299 S CB 2.050 65.331 63.200 0.135 0.000 1.186 299 S HN 0.896 nan 8.310 nan 0.000 0.499 300 N N 0.768 119.602 118.700 0.223 0.000 2.348 300 N HA 0.076 4.816 4.740 0.000 0.000 0.183 300 N C -0.672 175.105 175.510 0.445 0.000 1.094 300 N CA 0.255 53.481 53.050 0.294 0.000 0.885 300 N CB 0.033 38.665 38.487 0.241 0.000 1.065 300 N HN 0.716 nan 8.380 nan 0.000 0.472 301 D N 0.248 120.880 120.400 0.387 0.000 2.686 301 D HA -0.193 4.447 4.640 0.000 0.000 0.235 301 D C -0.470 176.139 176.300 0.515 0.000 1.160 301 D CA 0.409 54.699 54.000 0.484 0.000 0.645 301 D CB -1.024 39.989 40.800 0.355 0.000 1.039 301 D HN 0.388 nan 8.370 nan 0.000 0.423 302 W N -0.217 121.151 121.300 0.113 0.000 2.225 302 W HA 0.612 5.272 4.660 -0.000 0.000 0.377 302 W C 0.379 176.774 176.519 -0.208 0.000 1.418 302 W CA -0.632 56.665 57.345 -0.080 0.000 1.562 302 W CB 0.769 30.132 29.460 -0.162 0.000 1.297 302 W HN 0.148 nan 8.180 nan 0.000 0.686 303 L N -0.976 119.815 121.223 -0.720 0.000 2.866 303 L HA 0.378 4.718 4.340 0.000 0.000 0.262 303 L C -1.487 174.897 176.870 -0.810 0.000 0.986 303 L CA -0.777 53.649 54.840 -0.689 0.000 0.925 303 L CB 1.378 43.103 42.059 -0.557 0.000 1.484 303 L HN 0.382 nan 8.230 nan 0.000 0.414 304 F N 0.235 120.149 119.950 -0.061 0.000 2.727 304 F HA 0.591 5.118 4.527 -0.000 0.000 0.302 304 F C 1.205 177.022 175.800 0.029 0.000 1.107 304 F CA 0.075 58.078 58.000 0.004 0.000 1.277 304 F CB 1.293 40.311 39.000 0.031 0.000 1.079 304 F HN 0.699 nan 8.300 nan 0.000 0.594 305 G N -0.551 108.334 108.800 0.142 0.000 2.659 305 G HA2 0.517 4.477 3.960 0.000 0.000 0.296 305 G HA3 0.517 4.477 3.960 0.000 0.000 0.296 305 G C -2.069 173.027 174.900 0.327 0.000 1.369 305 G CA -0.396 44.879 45.100 0.291 0.000 0.937 305 G HN -0.156 nan 8.290 nan 0.000 0.485 306 F N 2.261 122.388 119.950 0.296 0.000 3.358 306 F HA 0.337 4.864 4.527 0.000 0.000 0.396 306 F C 0.925 176.814 175.800 0.147 0.000 1.225 306 F CA -1.587 56.478 58.000 0.108 0.000 1.280 306 F CB 1.218 40.206 39.000 -0.021 0.000 2.012 306 F HN 0.459 nan 8.300 nan 0.000 0.685 307 S N 0.241 116.085 115.700 0.240 0.000 2.524 307 S HA -0.009 4.461 4.470 0.000 0.000 0.216 307 S C 1.228 175.545 174.600 -0.472 0.000 0.987 307 S CA 0.678 58.664 58.200 -0.356 0.000 0.909 307 S CB -0.247 62.377 63.200 -0.961 0.000 0.781 307 S HN 0.473 nan 8.310 nan 0.000 0.521 308 S N 0.080 115.666 115.700 -0.189 0.000 2.677 308 S HA 0.420 4.890 4.470 0.000 0.000 0.246 308 S C -0.388 174.174 174.600 -0.063 0.000 1.005 308 S CA -0.661 57.478 58.200 -0.102 0.000 1.062 308 S CB -0.719 62.548 63.200 0.113 0.000 0.778 308 S HN 0.574 nan 8.310 nan 0.000 0.461 309 Y N 0.431 120.392 120.300 -0.566 0.000 2.896 309 Y HA 0.527 5.077 4.550 0.000 0.000 0.317 309 Y C -0.426 175.240 175.900 -0.390 0.000 1.444 309 Y CA -1.721 56.044 58.100 -0.558 0.000 1.084 309 Y CB 0.883 38.714 38.460 -1.048 0.000 1.382 309 Y HN 0.161 nan 8.280 nan 0.000 0.471 310 V N 0.771 120.160 119.914 -0.875 0.000 2.901 310 V HA 0.253 4.373 4.120 0.000 0.000 0.307 310 V C 0.118 176.053 176.094 -0.265 0.000 1.084 310 V CA -0.344 61.635 62.300 -0.534 0.000 1.184 310 V CB -0.217 31.254 31.823 -0.588 0.000 0.941 310 V HN 0.745 nan 8.190 nan 0.000 0.493 311 T N 4.758 119.222 114.554 -0.150 0.000 2.937 311 T HA 0.115 4.465 4.350 0.000 0.000 0.316 311 T C 1.005 175.626 174.700 -0.131 0.000 1.079 311 T CA 0.919 62.962 62.100 -0.094 0.000 1.131 311 T CB -0.200 68.617 68.868 -0.085 0.000 1.000 311 T HN 1.071 nan 8.240 nan 0.000 0.549 312 N N -0.332 118.276 118.700 -0.153 0.000 2.863 312 N HA -0.177 4.563 4.740 0.000 0.000 0.245 312 N C 0.783 176.264 175.510 -0.049 0.000 1.001 312 N CA 0.690 53.675 53.050 -0.107 0.000 0.901 312 N CB -1.362 37.068 38.487 -0.096 0.000 1.124 312 N HN 0.623 nan 8.380 nan 0.000 0.582 313 I N 0.475 121.021 120.570 -0.040 0.000 2.423 313 I HA -0.120 4.050 4.170 0.000 0.000 0.254 313 I C 2.185 178.341 176.117 0.065 0.000 1.151 313 I CA 1.396 62.712 61.300 0.027 0.000 1.421 313 I CB -0.089 37.950 38.000 0.066 0.000 1.079 313 I HN 0.220 nan 8.210 nan 0.000 0.431 314 M N -0.236 119.406 119.600 0.070 0.000 2.159 314 M HA -0.201 4.279 4.480 0.000 0.000 0.263 314 M C 1.739 178.072 176.300 0.054 0.000 1.063 314 M CA 1.550 56.888 55.300 0.063 0.000 1.110 314 M CB -1.081 31.575 32.600 0.093 0.000 1.374 314 M HN 0.251 nan 8.290 nan 0.000 0.411 315 D N 0.007 120.431 120.400 0.039 0.000 2.117 315 D HA -0.110 4.530 4.640 0.000 0.000 0.197 315 D C 2.152 178.482 176.300 0.050 0.000 0.987 315 D CA 1.063 55.088 54.000 0.041 0.000 0.829 315 D CB -0.337 40.471 40.800 0.013 0.000 0.961 315 D HN 0.156 nan 8.370 nan 0.000 0.460 316 V N 0.858 120.797 119.914 0.041 0.000 2.295 316 V HA -0.247 3.873 4.120 0.000 0.000 0.246 316 V C 2.502 178.635 176.094 0.065 0.000 1.049 316 V CA 1.423 63.750 62.300 0.045 0.000 1.024 316 V CB -0.414 31.434 31.823 0.041 0.000 0.648 316 V HN 0.208 nan 8.190 nan 0.000 0.447 317 M N -0.393 119.241 119.600 0.058 0.000 2.132 317 M HA -0.155 4.325 4.480 0.000 0.000 0.263 317 M C 1.920 178.404 176.300 0.307 0.000 1.065 317 M CA 1.665 57.017 55.300 0.087 0.000 1.122 317 M CB -0.576 31.897 32.600 -0.211 0.000 1.365 317 M HN 0.311 nan 8.290 nan 0.000 0.411 318 D N -0.054 120.493 120.400 0.246 0.000 2.219 318 D HA -0.091 4.549 4.640 0.000 0.000 0.205 318 D C 2.010 178.403 176.300 0.155 0.000 0.970 318 D CA 1.022 55.192 54.000 0.284 0.000 0.851 318 D CB -0.157 40.776 40.800 0.221 0.000 0.943 318 D HN 0.194 nan 8.370 nan 0.000 0.488 319 R N 0.115 120.680 120.500 0.109 0.000 2.073 319 R HA -0.012 4.328 4.340 0.000 0.000 0.229 319 R C 2.374 178.701 176.300 0.046 0.000 1.120 319 R CA 0.317 56.456 56.100 0.064 0.000 0.967 319 R CB -0.596 29.734 30.300 0.050 0.000 0.862 319 R HN 0.015 nan 8.270 nan 0.000 0.436 320 V N 0.900 120.850 119.914 0.060 0.000 2.343 320 V HA -0.161 3.959 4.120 0.000 0.000 0.247 320 V C 0.561 176.610 176.094 -0.075 0.000 1.051 320 V CA 1.591 63.901 62.300 0.017 0.000 1.036 320 V CB -0.474 31.372 31.823 0.038 0.000 0.654 320 V HN 0.397 nan 8.190 nan 0.000 0.451 321 N N -0.286 118.353 118.700 -0.102 0.000 2.750 321 N HA 0.218 4.958 4.740 0.000 0.000 0.253 321 N C -1.770 173.558 175.510 -0.303 0.000 1.408 321 N CA -1.686 51.125 53.050 -0.398 0.000 0.780 321 N CB 1.340 39.238 38.487 -0.983 0.000 1.191 321 N HN 0.044 nan 8.380 nan 0.000 0.511 322 P HA -0.061 nan 4.420 nan 0.000 0.222 322 P C 0.181 177.428 177.300 -0.088 0.000 1.147 322 P CA 0.983 64.051 63.100 -0.053 0.000 0.790 322 P CB 0.508 32.198 31.700 -0.017 0.000 0.780 323 D N -0.533 119.777 120.400 -0.149 0.000 2.269 323 D HA 0.003 4.643 4.640 0.000 0.000 0.208 323 D C 1.711 177.879 176.300 -0.219 0.000 0.963 323 D CA 1.306 55.229 54.000 -0.127 0.000 0.864 323 D CB -0.273 40.490 40.800 -0.062 0.000 0.936 323 D HN 0.162 nan 8.370 nan 0.000 0.505 324 G N 1.451 109.932 108.800 -0.531 0.000 2.591 324 G HA2 -0.402 3.558 3.960 0.000 0.000 0.298 324 G HA3 -0.402 3.558 3.960 0.000 0.000 0.298 324 G C 1.015 175.560 174.900 -0.593 0.000 1.195 324 G CA 0.515 45.099 45.100 -0.859 0.000 0.989 324 G HN 0.260 nan 8.290 nan 0.000 0.551 325 M N 1.373 120.878 119.600 -0.159 0.000 2.476 325 M HA 0.144 4.624 4.480 0.000 0.000 0.262 325 M C 2.692 178.990 176.300 -0.003 0.000 1.079 325 M CA 1.465 56.764 55.300 -0.001 0.000 1.104 325 M CB -0.130 32.551 32.600 0.135 0.000 1.409 325 M HN 0.697 nan 8.290 nan 0.000 0.467 326 A N -0.511 122.283 122.820 -0.043 0.000 2.235 326 A HA -0.073 4.247 4.320 0.000 0.000 0.208 326 A C 1.753 179.287 177.584 -0.084 0.000 1.172 326 A CA 0.323 52.319 52.037 -0.070 0.000 0.786 326 A CB -0.845 18.110 19.000 -0.076 0.000 0.804 326 A HN 0.504 nan 8.150 nan 0.000 0.479 327 F N 0.787 120.587 119.950 -0.251 0.000 2.134 327 F HA -0.196 4.331 4.527 0.000 0.000 0.299 327 F C 1.880 177.549 175.800 -0.218 0.000 1.097 327 F CA 1.421 59.238 58.000 -0.306 0.000 1.264 327 F CB -0.003 38.745 39.000 -0.421 0.000 1.001 327 F HN 0.183 nan 8.300 nan 0.000 0.479 328 I N 1.849 122.397 120.570 -0.036 0.000 2.099 328 I HA -0.212 3.958 4.170 0.000 0.000 0.239 328 I C -0.274 175.813 176.117 -0.049 0.000 1.066 328 I CA 1.855 63.143 61.300 -0.020 0.000 1.324 328 I CB -2.888 35.215 38.000 0.171 0.000 1.037 328 I HN 0.122 nan 8.210 nan 0.000 0.401 329 P HA -0.089 nan 4.420 nan 0.000 0.219 329 P C 2.177 179.390 177.300 -0.144 0.000 1.150 329 P CA 1.356 64.396 63.100 -0.100 0.000 0.814 329 P CB 0.036 31.527 31.700 -0.348 0.000 0.787 330 L N -1.319 119.780 121.223 -0.208 0.000 2.131 330 L HA 0.017 4.357 4.340 0.000 0.000 0.206 330 L C 2.737 179.434 176.870 -0.289 0.000 1.087 330 L CA 1.112 55.823 54.840 -0.215 0.000 0.767 330 L CB -0.375 41.566 42.059 -0.197 0.000 0.917 330 L HN -0.080 nan 8.230 nan 0.000 0.441 331 R N -1.336 118.846 120.500 -0.530 0.000 2.243 331 R HA 0.145 4.485 4.340 0.000 0.000 0.193 331 R C 2.065 178.076 176.300 -0.482 0.000 0.933 331 R CA 0.532 56.224 56.100 -0.680 0.000 1.105 331 R CB -0.160 29.266 30.300 -1.457 0.000 1.169 331 R HN 0.088 nan 8.270 nan 0.000 0.599 332 V N 2.180 121.781 119.914 -0.521 0.000 2.346 332 V HA -0.131 3.989 4.120 0.000 0.000 0.244 332 V C 2.394 178.549 176.094 0.102 0.000 1.037 332 V CA 1.277 63.500 62.300 -0.128 0.000 1.029 332 V CB -0.317 31.455 31.823 -0.086 0.000 0.663 332 V HN 0.068 nan 8.190 nan 0.000 0.454 333 I N 0.302 120.900 120.570 0.047 0.000 2.226 333 I HA -0.107 4.064 4.170 0.000 0.000 0.245 333 I C 0.039 176.216 176.117 0.099 0.000 1.100 333 I CA 1.614 62.972 61.300 0.097 0.000 1.374 333 I CB -2.657 35.413 38.000 0.117 0.000 1.057 333 I HN 0.330 nan 8.210 nan 0.000 0.413 334 P HA -0.163 nan 4.420 nan 0.000 0.217 334 P C 2.037 179.423 177.300 0.143 0.000 1.151 334 P CA 1.100 64.249 63.100 0.082 0.000 0.828 334 P CB -0.169 31.561 31.700 0.049 0.000 0.788 335 F N 0.276 120.270 119.950 0.073 0.000 2.134 335 F HA -0.173 4.354 4.527 0.000 0.000 0.299 335 F C 1.878 177.726 175.800 0.081 0.000 1.097 335 F CA 1.497 59.573 58.000 0.126 0.000 1.264 335 F CB -0.809 38.368 39.000 0.295 0.000 1.001 335 F HN -0.259 nan 8.300 nan 0.000 0.479 336 L N 0.159 121.496 121.223 0.189 0.000 2.046 336 L HA -0.200 4.140 4.340 0.000 0.000 0.208 336 L C 2.665 179.515 176.870 -0.034 0.000 1.077 336 L CA 1.777 56.650 54.840 0.055 0.000 0.747 336 L CB -0.729 41.410 42.059 0.133 0.000 0.896 336 L HN 0.144 nan 8.230 nan 0.000 0.432 337 R N 0.370 120.872 120.500 0.003 0.000 2.081 337 R HA -0.210 4.130 4.340 0.000 0.000 0.235 337 R C 2.266 178.535 176.300 -0.051 0.000 1.131 337 R CA 1.599 57.691 56.100 -0.012 0.000 0.960 337 R CB -0.345 29.962 30.300 0.013 0.000 0.856 337 R HN 0.264 nan 8.270 nan 0.000 0.436 338 E N 0.785 120.939 120.200 -0.076 0.000 2.153 338 E HA -0.166 4.184 4.350 0.000 0.000 0.194 338 E C 0.659 177.160 176.600 -0.165 0.000 0.988 338 E CA 1.006 57.342 56.400 -0.107 0.000 0.811 338 E CB 0.154 29.793 29.700 -0.102 0.000 0.746 338 E HN 0.308 nan 8.360 nan 0.000 0.466 339 K N -0.463 119.786 120.400 -0.251 0.000 2.522 339 K HA 0.051 4.371 4.320 0.000 0.000 0.194 339 K C 0.880 177.403 176.600 -0.130 0.000 1.026 339 K CA 0.656 56.799 56.287 -0.241 0.000 1.119 339 K CB 0.432 32.716 32.500 -0.361 0.000 0.856 339 K HN 0.302 nan 8.250 nan 0.000 0.513 340 G N 0.886 109.630 108.800 -0.094 0.000 2.141 340 G HA2 -0.229 3.731 3.960 0.000 0.000 0.231 340 G HA3 -0.229 3.731 3.960 0.000 0.000 0.231 340 G C 0.145 175.021 174.900 -0.039 0.000 0.984 340 G CA -0.130 44.936 45.100 -0.057 0.000 0.660 340 G HN 0.136 nan 8.290 nan 0.000 0.525 341 V N 2.284 122.176 119.914 -0.036 0.000 2.479 341 V HA 0.337 4.457 4.120 0.000 0.000 0.281 341 V C -1.192 174.897 176.094 -0.008 0.000 1.031 341 V CA -0.939 61.353 62.300 -0.015 0.000 1.038 341 V CB 1.057 32.881 31.823 0.002 0.000 0.981 341 V HN 0.168 nan 8.190 nan 0.000 0.478 342 P HA 0.075 nan 4.420 nan 0.000 0.271 342 P C 0.719 178.020 177.300 0.002 0.000 1.218 342 P CA -0.108 62.989 63.100 -0.005 0.000 0.780 342 P CB 0.572 32.268 31.700 -0.007 0.000 0.901 343 Q N 2.188 121.990 119.800 0.005 0.000 2.045 343 Q HA -0.275 4.065 4.340 0.000 0.000 0.206 343 Q C 1.723 177.728 176.000 0.009 0.000 0.991 343 Q CA 1.863 57.672 55.803 0.012 0.000 0.851 343 Q CB -0.194 28.551 28.738 0.012 0.000 0.911 343 Q HN 0.559 nan 8.270 nan 0.000 0.418 344 E N -0.502 119.699 120.200 0.003 0.000 2.153 344 E HA -0.156 4.194 4.350 0.000 0.000 0.194 344 E C 1.597 178.194 176.600 -0.005 0.000 0.988 344 E CA 1.659 58.059 56.400 -0.000 0.000 0.811 344 E CB -0.117 29.581 29.700 -0.003 0.000 0.746 344 E HN 0.308 nan 8.360 nan 0.000 0.466 345 T N 1.962 116.513 114.554 -0.005 0.000 2.777 345 T HA -0.057 4.293 4.350 0.000 0.000 0.266 345 T C 2.070 176.765 174.700 -0.010 0.000 1.040 345 T CA 1.331 63.427 62.100 -0.007 0.000 1.141 345 T CB -0.186 68.679 68.868 -0.004 0.000 0.868 345 T HN 0.153 nan 8.240 nan 0.000 0.444 346 L N 0.776 121.999 121.223 -0.001 0.000 2.046 346 L HA -0.081 4.259 4.340 0.000 0.000 0.208 346 L C 3.041 179.894 176.870 -0.028 0.000 1.077 346 L CA 1.242 56.081 54.840 -0.001 0.000 0.747 346 L CB -0.674 41.401 42.059 0.027 0.000 0.896 346 L HN 0.243 nan 8.230 nan 0.000 0.432 347 A N 0.294 123.105 122.820 -0.015 0.000 1.930 347 A HA -0.064 4.256 4.320 0.000 0.000 0.217 347 A C 2.417 179.968 177.584 -0.054 0.000 1.175 347 A CA 1.485 53.506 52.037 -0.027 0.000 0.627 347 A CB -1.160 17.840 19.000 0.001 0.000 0.815 347 A HN 0.424 nan 8.150 nan 0.000 0.443 348 G N 0.236 109.013 108.800 -0.039 0.000 2.459 348 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 348 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 348 G C 1.537 176.398 174.900 -0.064 0.000 1.183 348 G CA 1.245 46.320 45.100 -0.040 0.000 0.776 348 G HN 0.460 nan 8.290 nan 0.000 0.552 349 I N 1.301 121.828 120.570 -0.072 0.000 2.252 349 I HA -0.140 4.030 4.170 0.000 0.000 0.245 349 I C 3.079 179.098 176.117 -0.163 0.000 1.102 349 I CA 1.768 63.013 61.300 -0.091 0.000 1.385 349 I CB -0.197 37.764 38.000 -0.065 0.000 1.064 349 I HN 0.361 nan 8.210 nan 0.000 0.414 350 T N -3.027 111.378 114.554 -0.248 0.000 3.067 350 T HA 0.102 4.452 4.350 0.000 0.000 0.257 350 T C 1.412 175.843 174.700 -0.449 0.000 1.105 350 T CA 0.487 62.284 62.100 -0.505 0.000 1.104 350 T CB 0.137 68.447 68.868 -0.930 0.000 0.925 350 T HN 0.125 nan 8.240 nan 0.000 0.498 351 V N 0.596 120.371 119.914 -0.231 0.000 2.948 351 V HA 0.071 4.191 4.120 0.000 0.000 0.234 351 V C 2.755 178.812 176.094 -0.063 0.000 1.205 351 V CA 1.036 63.263 62.300 -0.121 0.000 1.234 351 V CB -0.254 31.537 31.823 -0.054 0.000 1.020 351 V HN 0.367 nan 8.190 nan 0.000 0.491 352 T N 1.016 115.537 114.554 -0.054 0.000 2.732 352 T HA -0.105 4.245 4.350 0.000 0.000 0.261 352 T C 1.811 176.500 174.700 -0.019 0.000 1.040 352 T CA 1.722 63.805 62.100 -0.028 0.000 1.145 352 T CB -0.305 68.549 68.868 -0.023 0.000 0.866 352 T HN 0.334 nan 8.240 nan 0.000 0.427 353 N N 1.658 120.338 118.700 -0.033 0.000 2.069 353 N HA -0.054 4.686 4.740 0.000 0.000 0.191 353 N C -0.999 174.521 175.510 0.017 0.000 1.031 353 N CA 1.249 54.287 53.050 -0.020 0.000 0.852 353 N CB -1.576 36.877 38.487 -0.057 0.000 1.018 353 N HN 0.331 nan 8.380 nan 0.000 0.423 354 P HA -0.037 nan 4.420 nan 0.000 0.217 354 P C 1.061 178.416 177.300 0.090 0.000 1.150 354 P CA 1.518 64.653 63.100 0.060 0.000 0.832 354 P CB -0.049 31.652 31.700 0.002 0.000 0.787 355 A N -0.109 122.733 122.820 0.036 0.000 1.858 355 A HA -0.217 4.103 4.320 0.000 0.000 0.216 355 A C 2.427 180.027 177.584 0.027 0.000 1.190 355 A CA 1.762 53.812 52.037 0.021 0.000 0.617 355 A CB -1.304 17.698 19.000 0.003 0.000 0.827 355 A HN -0.008 nan 8.150 nan 0.000 0.443 356 R N -1.792 118.731 120.500 0.037 0.000 2.096 356 R HA -0.200 4.140 4.340 0.000 0.000 0.240 356 R C 1.962 178.303 176.300 0.069 0.000 1.139 356 R CA 2.090 58.213 56.100 0.038 0.000 0.952 356 R CB -0.473 29.851 30.300 0.040 0.000 0.854 356 R HN 0.536 nan 8.270 nan 0.000 0.436 357 F N 0.675 120.594 119.950 -0.052 0.000 2.113 357 F HA -0.096 4.431 4.527 -0.000 0.000 0.297 357 F C 1.717 177.480 175.800 -0.061 0.000 1.103 357 F CA 1.425 59.391 58.000 -0.057 0.000 1.248 357 F CB -0.183 38.785 39.000 -0.053 0.000 0.999 357 F HN -0.020 nan 8.300 nan 0.000 0.475 358 L N -0.543 120.639 121.223 -0.069 0.000 2.240 358 L HA -0.032 4.308 4.340 0.000 0.000 0.211 358 L C 1.052 177.828 176.870 -0.156 0.000 1.106 358 L CA 0.212 54.950 54.840 -0.170 0.000 0.793 358 L CB -0.773 41.259 42.059 -0.045 0.000 0.927 358 L HN -0.123 nan 8.230 nan 0.000 0.446 359 S N 1.161 116.800 115.700 -0.101 0.000 2.629 359 S HA 0.056 4.526 4.470 0.000 0.000 0.302 359 S C -2.142 172.385 174.600 -0.121 0.000 1.244 359 S CA -0.833 57.312 58.200 -0.091 0.000 1.098 359 S CB 0.105 63.268 63.200 -0.061 0.000 0.858 359 S HN -0.016 nan 8.310 nan 0.000 0.502 360 P HA 0.122 nan 4.420 nan 0.000 0.267 360 P C -0.721 176.517 177.300 -0.103 0.000 1.209 360 P CA 0.152 63.177 63.100 -0.125 0.000 0.763 360 P CB 0.398 32.034 31.700 -0.108 0.000 0.816 361 T N 4.769 119.257 114.554 -0.111 0.000 2.930 361 T HA 0.309 4.659 4.350 0.000 0.000 0.313 361 T C -0.190 174.462 174.700 -0.080 0.000 1.019 361 T CA -0.553 61.496 62.100 -0.086 0.000 1.004 361 T CB 0.328 69.147 68.868 -0.083 0.000 0.987 361 T HN 0.006 nan 8.240 nan 0.000 0.456 362 L N 3.945 125.129 121.223 -0.064 0.000 2.439 362 L HA 0.635 4.975 4.340 0.000 0.000 0.269 362 L C 0.951 177.793 176.870 -0.047 0.000 1.179 362 L CA 0.587 55.394 54.840 -0.055 0.000 0.828 362 L CB -0.261 41.771 42.059 -0.045 0.000 1.106 362 L HN 0.685 nan 8.230 nan 0.000 0.467 363 R N 0.000 120.475 120.500 -0.042 0.000 2.786 363 R HA 0.000 4.340 4.340 0.000 0.000 0.208 363 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 363 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 363 R HN 0.000 nan 8.270 nan 0.000 0.535