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 3d8k_1_A DATA FIRST_RESID 77 DATA SEQUENCE SLRHLYIEEG RTVCASATSR NRRPTSESXX XDDVVVVEGX LRGRPETRVH DATA SEQUENCE AXFDGFQGRH SAXWLAQNVX NYLNDLRDVN EEEITRQFER XDGDLRAANL DATA SEQUENCE PGGSSALIIF VRYEKKPTEA RVVGRQIVPE GXXXFTSVAE ALGGPLXPVV DATA SEQUENCE AXNFRRDPRA AKGIYTIHVA SLGNSRCVLK SGRTAIHLST PHTASSHKER DATA SEQUENCE HRVQAAGGVF TTVNGELLLG GVVPXTRAFG SFDFKKGXXX KLQQDLVSAV DATA SEQUENCE PDVTTFFAYP GDDIVAGTAG AFAHFRSHAA IAAAIALYPV SPETVLDAAK DATA SEQUENCE AXVVNAKRRK VTKNISTFVR HLPESRTRSQ KXLEGTSGEN GEEDFSIDRT DATA SEQUENCE NELTQA 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 77 S HA 0.000 nan 4.470 nan 0.000 0.327 77 S C 0.000 174.611 174.600 0.019 0.000 1.055 77 S CA 0.000 58.209 58.200 0.016 0.000 1.107 77 S CB 0.000 63.209 63.200 0.015 0.000 0.593 78 L N 1.844 123.080 121.223 0.022 0.000 2.421 78 L HA 0.531 4.871 4.340 -0.001 0.000 0.263 78 L C 0.827 177.722 176.870 0.041 0.000 1.122 78 L CA -0.348 54.510 54.840 0.030 0.000 0.804 78 L CB 0.836 42.911 42.059 0.027 0.000 1.150 78 L HN 0.744 nan 8.230 nan 0.000 0.457 79 R N -1.178 119.360 120.500 0.062 0.000 2.568 79 R HA 0.207 4.546 4.340 -0.001 0.000 0.254 79 R C -0.670 175.723 176.300 0.156 0.000 0.925 79 R CA -0.326 55.823 56.100 0.082 0.000 1.025 79 R CB 0.254 30.591 30.300 0.061 0.000 1.428 79 R HN 0.457 nan 8.270 nan 0.000 0.573 80 H N 0.205 119.289 119.070 0.022 0.000 2.930 80 H HA 0.700 5.256 4.556 -0.001 0.000 0.371 80 H C -1.674 173.680 175.328 0.045 0.000 1.169 80 H CA -1.545 54.523 56.048 0.032 0.000 1.157 80 H CB 1.421 31.199 29.762 0.028 0.000 1.789 80 H HN -0.027 nan 8.280 nan 0.000 0.547 81 L N 1.336 122.282 121.223 -0.461 0.000 2.582 81 L HA 0.601 4.941 4.340 -0.001 0.000 0.257 81 L C -2.069 174.655 176.870 -0.243 0.000 0.974 81 L CA -0.967 53.719 54.840 -0.258 0.000 0.851 81 L CB 1.451 43.445 42.059 -0.108 0.000 1.424 81 L HN 0.532 nan 8.230 nan 0.000 0.412 82 Y N 1.718 121.883 120.300 -0.225 0.000 2.634 82 Y HA 0.711 5.261 4.550 -0.000 0.000 0.340 82 Y C -1.068 174.783 175.900 -0.082 0.000 1.058 82 Y CA -1.626 56.384 58.100 -0.149 0.000 1.081 82 Y CB 2.112 40.509 38.460 -0.106 0.000 1.295 82 Y HN 0.838 nan 8.280 nan 0.000 0.487 83 I N 3.739 123.770 120.570 -0.898 0.000 2.412 83 I HA 0.289 4.459 4.170 -0.001 0.000 0.279 83 I C 0.260 176.079 176.117 -0.496 0.000 1.063 83 I CA 0.082 61.047 61.300 -0.557 0.000 1.193 83 I CB 0.390 38.123 38.000 -0.445 0.000 1.370 83 I HN 0.781 nan 8.210 nan 0.000 0.479 84 E N 3.981 124.063 120.200 -0.197 0.000 2.526 84 E HA -0.149 4.201 4.350 -0.001 0.000 0.198 84 E C 1.305 177.865 176.600 -0.066 0.000 1.091 84 E CA 0.012 56.379 56.400 -0.054 0.000 0.880 84 E CB 0.278 29.991 29.700 0.021 0.000 0.873 84 E HN 0.677 nan 8.360 nan 0.000 0.527 85 E N 0.272 120.408 120.200 -0.106 0.000 2.072 85 E HA -0.251 4.098 4.350 -0.001 0.000 0.218 85 E C 1.996 178.568 176.600 -0.047 0.000 1.051 85 E CA 1.709 58.067 56.400 -0.070 0.000 0.880 85 E CB -0.594 29.055 29.700 -0.087 0.000 0.783 85 E HN 0.444 nan 8.360 nan 0.000 0.473 86 G N 0.884 109.655 108.800 -0.049 0.000 2.545 86 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.222 86 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.222 86 G C 1.737 176.625 174.900 -0.020 0.000 1.126 86 G CA 1.343 46.427 45.100 -0.026 0.000 0.754 86 G HN 0.284 nan 8.290 nan 0.000 0.583 87 R N -0.883 119.606 120.500 -0.018 0.000 2.081 87 R HA -0.039 4.301 4.340 -0.001 0.000 0.235 87 R C 2.787 179.064 176.300 -0.039 0.000 1.131 87 R CA 1.551 57.640 56.100 -0.019 0.000 0.960 87 R CB -0.662 29.633 30.300 -0.009 0.000 0.856 87 R HN 0.358 nan 8.270 nan 0.000 0.436 88 T N 0.149 114.675 114.554 -0.046 0.000 2.857 88 T HA -0.042 4.308 4.350 -0.001 0.000 0.266 88 T C 1.864 176.524 174.700 -0.066 0.000 1.048 88 T CA 0.941 62.996 62.100 -0.074 0.000 1.139 88 T CB 0.002 68.831 68.868 -0.065 0.000 0.874 88 T HN -0.003 nan 8.240 nan 0.000 0.455 89 V N 1.034 120.929 119.914 -0.031 0.000 2.287 89 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 89 V C 2.907 178.989 176.094 -0.020 0.000 1.053 89 V CA 1.885 64.177 62.300 -0.013 0.000 1.027 89 V CB -1.106 30.715 31.823 -0.003 0.000 0.646 89 V HN 0.623 nan 8.190 nan 0.000 0.447 90 C N 0.342 119.627 119.300 -0.025 0.000 2.425 90 C HA -0.041 4.419 4.460 -0.001 0.000 0.277 90 C C 3.111 178.080 174.990 -0.036 0.000 1.280 90 C CA 0.611 59.614 59.018 -0.024 0.000 1.744 90 C CB -1.447 26.280 27.740 -0.021 0.000 1.989 90 C HN 0.641 nan 8.230 nan 0.000 0.491 91 A N 0.638 123.424 122.820 -0.057 0.000 1.835 91 A HA -0.182 4.137 4.320 -0.001 0.000 0.215 91 A C 2.289 179.823 177.584 -0.084 0.000 1.199 91 A CA 2.377 54.367 52.037 -0.079 0.000 0.615 91 A CB -1.199 17.732 19.000 -0.115 0.000 0.838 91 A HN 0.503 nan 8.150 nan 0.000 0.444 92 S N -0.220 115.415 115.700 -0.108 0.000 2.381 92 S HA -0.233 4.237 4.470 -0.001 0.000 0.230 92 S C 2.192 176.784 174.600 -0.014 0.000 1.052 92 S CA 1.636 59.789 58.200 -0.077 0.000 1.068 92 S CB -0.602 62.584 63.200 -0.023 0.000 0.918 92 S HN 0.887 nan 8.310 nan 0.000 0.448 93 A N 0.709 123.524 122.820 -0.008 0.000 2.125 93 A HA -0.085 4.235 4.320 -0.001 0.000 0.219 93 A C 2.180 179.762 177.584 -0.002 0.000 1.156 93 A CA 1.880 53.919 52.037 0.003 0.000 0.671 93 A CB -0.773 18.229 19.000 0.002 0.000 0.794 93 A HN 0.672 nan 8.150 nan 0.000 0.459 94 T N -5.692 108.853 114.554 -0.015 0.000 3.022 94 T HA 0.286 4.636 4.350 -0.001 0.000 0.250 94 T C 0.834 175.526 174.700 -0.013 0.000 1.060 94 T CA 1.043 63.134 62.100 -0.015 0.000 1.013 94 T CB 0.315 69.169 68.868 -0.024 0.000 0.982 94 T HN 1.052 nan 8.240 nan 0.000 0.508 95 S N 1.090 116.782 115.700 -0.014 0.000 2.765 95 S HA -0.182 4.288 4.470 -0.001 0.000 0.266 95 S C 0.175 174.764 174.600 -0.018 0.000 1.302 95 S CA 0.904 59.101 58.200 -0.005 0.000 1.274 95 S CB -1.433 61.772 63.200 0.007 0.000 1.559 95 S HN 1.116 nan 8.310 nan 0.000 0.658 96 R N 1.212 121.688 120.500 -0.039 0.000 2.522 96 R HA 0.721 5.061 4.340 -0.001 0.000 0.283 96 R C -0.968 175.289 176.300 -0.071 0.000 1.074 96 R CA -0.466 55.605 56.100 -0.048 0.000 0.925 96 R CB 0.986 31.263 30.300 -0.039 0.000 1.205 96 R HN 0.356 nan 8.270 nan 0.000 0.436 97 N N 2.177 120.824 118.700 -0.088 0.000 2.859 97 N HA 0.356 5.095 4.740 -0.001 0.000 0.250 97 N C -1.553 173.894 175.510 -0.105 0.000 1.341 97 N CA -1.124 51.864 53.050 -0.103 0.000 0.881 97 N CB 2.557 40.961 38.487 -0.138 0.000 1.516 97 N HN 0.765 nan 8.380 nan 0.000 0.503 98 R N 1.175 121.619 120.500 -0.095 0.000 2.772 98 R HA 0.285 4.625 4.340 -0.001 0.000 0.288 98 R C -1.510 174.750 176.300 -0.068 0.000 1.365 98 R CA -0.535 55.513 56.100 -0.087 0.000 1.023 98 R CB 0.944 31.195 30.300 -0.082 0.000 1.261 98 R HN 0.526 nan 8.270 nan 0.000 0.422 99 R N 4.378 124.843 120.500 -0.060 0.000 2.198 99 R HA 0.421 4.761 4.340 -0.001 0.000 0.339 99 R C -2.446 173.850 176.300 -0.007 0.000 1.020 99 R CA -1.813 54.268 56.100 -0.031 0.000 0.864 99 R CB 1.281 31.568 30.300 -0.022 0.000 1.105 99 R HN 0.386 nan 8.270 nan 0.000 0.463 100 P HA 0.459 nan 4.420 nan 0.000 0.292 100 P C -1.126 176.190 177.300 0.026 0.000 1.304 100 P CA -0.794 62.314 63.100 0.014 0.000 0.848 100 P CB 1.597 33.296 31.700 -0.001 0.000 1.260 101 T N -1.085 113.491 114.554 0.038 0.000 3.578 101 T HA 0.519 4.869 4.350 -0.001 0.000 0.329 101 T C -1.045 173.678 174.700 0.038 0.000 0.913 101 T CA -0.365 61.758 62.100 0.038 0.000 1.029 101 T CB -0.503 68.395 68.868 0.051 0.000 1.045 101 T HN 0.457 nan 8.240 nan 0.000 0.460 102 S N 3.426 119.141 115.700 0.025 0.000 2.648 102 S HA 0.718 5.187 4.470 -0.001 0.000 0.305 102 S C -0.566 174.044 174.600 0.016 0.000 1.094 102 S CA -0.862 57.351 58.200 0.022 0.000 0.983 102 S CB 2.019 65.224 63.200 0.007 0.000 1.101 102 S HN 0.612 nan 8.310 nan 0.000 0.514 103 E N 1.790 121.998 120.200 0.014 0.000 2.044 103 E HA 0.383 4.733 4.350 -0.001 0.000 0.282 103 E C -0.399 176.204 176.600 0.005 0.000 1.031 103 E CA -0.165 56.242 56.400 0.012 0.000 0.824 103 E CB 1.017 30.724 29.700 0.013 0.000 1.076 103 E HN 0.753 nan 8.360 nan 0.000 0.395 109 D N 1.042 121.482 120.400 0.067 0.000 2.229 109 D HA 0.531 5.170 4.640 -0.001 0.000 0.249 109 D C 0.112 176.462 176.300 0.083 0.000 1.027 109 D CA -0.692 53.361 54.000 0.089 0.000 0.923 109 D CB 2.137 42.984 40.800 0.080 0.000 1.174 109 D HN -0.224 nan 8.370 nan 0.000 0.443 110 V N 0.801 120.791 119.914 0.127 0.000 2.638 110 V HA 0.460 4.580 4.120 -0.001 0.000 0.306 110 V C -0.418 175.771 176.094 0.158 0.000 1.052 110 V CA -0.856 61.518 62.300 0.123 0.000 0.885 110 V CB 2.043 33.935 31.823 0.115 0.000 0.999 110 V HN 0.496 nan 8.190 nan 0.000 0.424 111 V N 4.348 124.324 119.914 0.104 0.000 2.628 111 V HA 0.523 4.643 4.120 -0.001 0.000 0.306 111 V C -0.298 175.841 176.094 0.075 0.000 1.045 111 V CA -0.737 61.610 62.300 0.078 0.000 0.905 111 V CB 2.250 34.111 31.823 0.064 0.000 0.997 111 V HN 0.664 nan 8.190 nan 0.000 0.436 112 V N 6.134 126.078 119.914 0.050 0.000 2.239 112 V HA 0.255 4.374 4.120 -0.001 0.000 0.267 112 V C 0.931 177.030 176.094 0.009 0.000 1.056 112 V CA 0.155 62.472 62.300 0.029 0.000 0.830 112 V CB 1.032 32.873 31.823 0.029 0.000 1.090 112 V HN 0.711 nan 8.190 nan 0.000 0.459 113 V N 3.985 123.944 119.914 0.074 0.000 2.277 113 V HA -0.161 3.959 4.120 -0.001 0.000 0.253 113 V C 1.099 177.313 176.094 0.199 0.000 1.067 113 V CA 2.365 64.781 62.300 0.192 0.000 1.047 113 V CB -0.502 31.433 31.823 0.186 0.000 0.649 113 V HN 0.950 nan 8.190 nan 0.000 0.447 114 E N -1.936 118.283 120.200 0.032 0.000 2.381 114 E HA 0.516 4.866 4.350 -0.001 0.000 0.286 114 E C -0.575 175.930 176.600 -0.159 0.000 0.960 114 E CA 0.253 56.581 56.400 -0.120 0.000 0.793 114 E CB 1.961 31.653 29.700 -0.013 0.000 1.225 114 E HN 0.257 nan 8.360 nan 0.000 0.420 118 R N 0.890 121.401 120.500 0.019 0.000 2.159 118 R HA -0.048 4.291 4.340 -0.001 0.000 0.237 118 R C 1.485 177.803 176.300 0.030 0.000 1.131 118 R CA 1.242 57.352 56.100 0.016 0.000 0.982 118 R CB -0.262 30.041 30.300 0.005 0.000 0.868 118 R HN 0.901 nan 8.270 nan 0.000 0.453 119 G N 1.254 110.078 108.800 0.041 0.000 2.879 119 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.200 119 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.200 119 G C 0.439 175.373 174.900 0.056 0.000 1.437 119 G CA -0.009 45.119 45.100 0.048 0.000 0.835 119 G HN 0.244 nan 8.290 nan 0.000 0.640 120 R N 1.769 122.313 120.500 0.074 0.000 2.221 120 R HA 0.243 4.583 4.340 -0.001 0.000 0.327 120 R C -1.459 174.902 176.300 0.101 0.000 1.033 120 R CA -1.588 54.562 56.100 0.085 0.000 0.887 120 R CB 1.591 31.948 30.300 0.095 0.000 1.057 120 R HN 0.166 nan 8.270 nan 0.000 0.455 121 P HA -0.082 nan 4.420 nan 0.000 0.230 121 P C -0.112 177.279 177.300 0.152 0.000 1.158 121 P CA 0.874 64.044 63.100 0.116 0.000 0.769 121 P CB 0.471 32.228 31.700 0.096 0.000 0.807 122 E N 0.107 120.398 120.200 0.152 0.000 2.474 122 E HA 0.058 4.408 4.350 -0.001 0.000 0.195 122 E C 0.836 177.569 176.600 0.221 0.000 1.039 122 E CA 0.489 57.001 56.400 0.188 0.000 0.881 122 E CB 0.220 30.024 29.700 0.172 0.000 0.970 122 E HN 0.376 nan 8.360 nan 0.000 0.486 123 T N -0.730 113.945 114.554 0.202 0.000 2.918 123 T HA 0.665 5.015 4.350 -0.001 0.000 0.286 123 T C 0.064 174.882 174.700 0.198 0.000 1.026 123 T CA -0.987 61.250 62.100 0.227 0.000 1.031 123 T CB 2.313 71.322 68.868 0.236 0.000 1.046 123 T HN -0.253 nan 8.240 nan 0.000 0.479 124 R N 1.514 122.127 120.500 0.188 0.000 2.538 124 R HA 0.590 4.930 4.340 -0.001 0.000 0.292 124 R C -1.311 174.917 176.300 -0.121 0.000 1.008 124 R CA -0.716 55.413 56.100 0.047 0.000 0.896 124 R CB 2.099 32.476 30.300 0.128 0.000 1.187 124 R HN 0.644 nan 8.270 nan 0.000 0.440 125 V N 3.564 123.295 119.914 -0.306 0.000 2.532 125 V HA 0.442 4.561 4.120 -0.001 0.000 0.295 125 V C -0.509 175.223 176.094 -0.603 0.000 1.041 125 V CA -0.780 61.251 62.300 -0.448 0.000 0.926 125 V CB 1.561 33.091 31.823 -0.487 0.000 0.992 125 V HN 0.674 nan 8.190 nan 0.000 0.457 126 H N 2.015 120.903 119.070 -0.303 0.000 2.689 126 H HA 0.847 5.403 4.556 -0.001 0.000 0.346 126 H C 0.002 175.081 175.328 -0.415 0.000 1.037 126 H CA 0.093 55.915 56.048 -0.377 0.000 1.234 126 H CB 1.796 31.179 29.762 -0.633 0.000 1.572 126 H HN 0.965 nan 8.280 nan 0.000 0.524 130 D N 2.421 122.972 120.400 0.251 0.000 2.412 130 D HA 0.494 5.133 4.640 -0.001 0.000 0.224 130 D C 0.140 176.590 176.300 0.250 0.000 1.093 130 D CA 0.151 54.274 54.000 0.206 0.000 0.850 130 D CB 1.371 42.271 40.800 0.168 0.000 1.046 130 D HN 0.686 nan 8.370 nan 0.000 0.507 131 G N 2.657 111.570 108.800 0.187 0.000 2.348 131 G HA2 0.498 4.458 3.960 -0.001 0.000 0.312 131 G HA3 0.498 4.458 3.960 -0.001 0.000 0.312 131 G C -0.398 174.584 174.900 0.136 0.000 1.126 131 G CA -0.672 44.492 45.100 0.106 0.000 0.865 131 G HN 0.396 nan 8.290 nan 0.000 0.474 132 F N -0.043 119.965 119.950 0.097 0.000 2.422 132 F HA 0.672 5.198 4.527 -0.000 0.000 0.333 132 F C 0.482 176.331 175.800 0.083 0.000 1.095 132 F CA -1.681 56.367 58.000 0.079 0.000 1.038 132 F CB 1.461 40.498 39.000 0.063 0.000 1.156 132 F HN 0.546 nan 8.300 nan 0.000 0.483 133 Q N 1.882 121.793 119.800 0.185 0.000 2.461 133 Q HA 0.078 4.418 4.340 -0.001 0.000 0.298 133 Q C 0.587 176.629 176.000 0.070 0.000 1.399 133 Q CA 1.163 57.035 55.803 0.115 0.000 0.778 133 Q CB -1.456 27.357 28.738 0.126 0.000 1.130 133 Q HN 1.525 nan 8.270 nan 0.000 0.407 134 G N -0.424 108.445 108.800 0.115 0.000 3.288 134 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.195 134 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.195 134 G C 0.403 175.453 174.900 0.249 0.000 1.093 134 G CA 0.139 45.380 45.100 0.235 0.000 0.852 134 G HN 0.451 nan 8.290 nan 0.000 0.453 135 R N -0.255 120.308 120.500 0.106 0.000 3.728 135 R HA -0.199 4.141 4.340 -0.001 0.000 0.478 135 R C 1.131 177.386 176.300 -0.075 0.000 0.932 135 R CA 1.968 58.072 56.100 0.007 0.000 1.317 135 R CB -2.319 27.959 30.300 -0.038 0.000 1.987 135 R HN 0.713 nan 8.270 nan 0.000 0.509 136 H N -0.828 118.238 119.070 -0.006 0.000 2.343 136 H HA 0.092 4.648 4.556 -0.001 0.000 0.303 136 H C 1.713 177.052 175.328 0.018 0.000 1.068 136 H CA 1.623 57.675 56.048 0.007 0.000 1.359 136 H CB 0.143 29.903 29.762 -0.004 0.000 1.402 136 H HN 0.199 nan 8.280 nan 0.000 0.515 137 S N 0.906 116.661 115.700 0.092 0.000 2.383 137 S HA 0.013 4.482 4.470 -0.001 0.000 0.227 137 S C 1.461 176.078 174.600 0.027 0.000 1.026 137 S CA 0.482 58.701 58.200 0.032 0.000 0.981 137 S CB -0.149 63.012 63.200 -0.064 0.000 0.818 137 S HN 0.436 nan 8.310 nan 0.000 0.472 141 L N 1.679 122.784 121.223 -0.197 0.000 1.971 141 L HA -0.194 4.145 4.340 -0.001 0.000 0.215 141 L C 2.590 178.870 176.870 -0.984 0.000 1.072 141 L CA 2.385 56.807 54.840 -0.696 0.000 0.758 141 L CB -1.125 40.343 42.059 -0.984 0.000 0.889 141 L HN 0.199 nan 8.230 nan 0.000 0.433 142 A N -1.157 121.106 122.820 -0.929 0.000 2.125 142 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 142 A C 2.141 179.532 177.584 -0.321 0.000 1.156 142 A CA 1.601 53.360 52.037 -0.464 0.000 0.671 142 A CB -0.398 18.552 19.000 -0.083 0.000 0.794 142 A HN 0.439 nan 8.150 nan 0.000 0.459 143 Q N 0.019 119.563 119.800 -0.425 0.000 2.331 143 Q HA 0.060 4.399 4.340 -0.001 0.000 0.203 143 Q C 1.231 176.968 176.000 -0.437 0.000 0.944 143 Q CA 1.467 57.045 55.803 -0.375 0.000 0.892 143 Q CB 0.003 28.524 28.738 -0.361 0.000 0.983 143 Q HN 0.732 nan 8.270 nan 0.000 0.482 144 N N -1.133 117.192 118.700 -0.624 0.000 2.181 144 N HA 0.053 4.793 4.740 -0.001 0.000 0.207 144 N C 0.126 175.521 175.510 -0.192 0.000 1.182 144 N CA 0.013 52.775 53.050 -0.480 0.000 0.893 144 N CB 1.121 39.150 38.487 -0.763 0.000 1.032 144 N HN 0.047 nan 8.380 nan 0.000 0.513 148 Y N 1.659 121.923 120.300 -0.060 0.000 2.301 148 Y HA 0.312 4.862 4.550 -0.001 0.000 0.295 148 Y C 2.171 178.086 175.900 0.026 0.000 1.126 148 Y CA 0.659 58.749 58.100 -0.016 0.000 1.154 148 Y CB -0.087 38.356 38.460 -0.028 0.000 1.075 148 Y HN -0.105 nan 8.280 nan 0.000 0.534 149 L N 0.246 121.590 121.223 0.202 0.000 2.187 149 L HA -0.260 4.079 4.340 -0.001 0.000 0.213 149 L C 1.947 178.903 176.870 0.143 0.000 1.100 149 L CA 1.142 56.102 54.840 0.199 0.000 0.765 149 L CB -0.520 41.664 42.059 0.209 0.000 0.904 149 L HN 0.357 nan 8.230 nan 0.000 0.437 150 N N 0.126 118.874 118.700 0.080 0.000 2.609 150 N HA -0.151 4.589 4.740 -0.001 0.000 0.190 150 N C 0.682 176.215 175.510 0.038 0.000 1.157 150 N CA 0.833 53.908 53.050 0.043 0.000 0.918 150 N CB 0.097 38.583 38.487 -0.003 0.000 0.978 150 N HN 0.425 nan 8.380 nan 0.000 0.448 151 D N -0.037 120.398 120.400 0.058 0.000 2.398 151 D HA 0.107 4.747 4.640 -0.001 0.000 0.210 151 D C 0.479 176.819 176.300 0.067 0.000 1.094 151 D CA -0.121 53.910 54.000 0.051 0.000 0.839 151 D CB 0.959 41.790 40.800 0.051 0.000 0.963 151 D HN 0.208 nan 8.370 nan 0.000 0.506 152 L N 1.403 122.674 121.223 0.081 0.000 2.483 152 L HA 0.107 4.447 4.340 -0.001 0.000 0.276 152 L C 1.921 178.813 176.870 0.037 0.000 1.213 152 L CA 0.202 55.080 54.840 0.063 0.000 0.843 152 L CB 0.767 42.861 42.059 0.057 0.000 1.107 152 L HN -0.067 nan 8.230 nan 0.000 0.487 153 R N -0.366 120.147 120.500 0.022 0.000 2.397 153 R HA 0.348 4.688 4.340 -0.001 0.000 0.241 153 R C -0.682 175.619 176.300 0.001 0.000 0.914 153 R CA -0.276 55.833 56.100 0.015 0.000 1.071 153 R CB 0.442 30.752 30.300 0.017 0.000 1.116 153 R HN 0.519 nan 8.270 nan 0.000 0.524 154 D N -0.009 120.379 120.400 -0.019 0.000 2.738 154 D HA 0.058 4.697 4.640 -0.001 0.000 0.229 154 D C -1.355 174.874 176.300 -0.117 0.000 1.200 154 D CA -0.496 53.476 54.000 -0.047 0.000 0.746 154 D CB 2.562 43.342 40.800 -0.034 0.000 1.597 154 D HN -0.137 nan 8.370 nan 0.000 0.471 155 V N 4.966 124.766 119.914 -0.190 0.000 2.326 155 V HA 0.310 4.430 4.120 -0.001 0.000 0.249 155 V C 0.543 176.309 176.094 -0.546 0.000 1.114 155 V CA -0.066 61.977 62.300 -0.429 0.000 1.028 155 V CB -0.750 30.773 31.823 -0.501 0.000 1.170 155 V HN 0.495 nan 8.190 nan 0.000 0.494 156 N N 1.745 120.219 118.700 -0.376 0.000 2.732 156 N HA 0.285 5.025 4.740 -0.001 0.000 0.259 156 N C 0.785 176.223 175.510 -0.120 0.000 1.402 156 N CA -0.777 52.137 53.050 -0.226 0.000 0.829 156 N CB 1.890 40.331 38.487 -0.077 0.000 1.495 156 N HN 0.276 nan 8.380 nan 0.000 0.511 157 E N 0.824 121.020 120.200 -0.007 0.000 2.082 157 E HA -0.372 3.977 4.350 -0.001 0.000 0.215 157 E C 1.252 177.864 176.600 0.021 0.000 1.048 157 E CA 2.314 58.730 56.400 0.027 0.000 0.869 157 E CB -0.160 29.573 29.700 0.056 0.000 0.773 157 E HN 0.751 nan 8.360 nan 0.000 0.466 158 E N -0.289 119.925 120.200 0.024 0.000 2.153 158 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 158 E C 2.083 178.713 176.600 0.049 0.000 0.988 158 E CA 1.234 57.656 56.400 0.036 0.000 0.811 158 E CB 0.136 29.856 29.700 0.033 0.000 0.746 158 E HN 0.285 nan 8.360 nan 0.000 0.466 159 E N 0.276 120.492 120.200 0.026 0.000 2.072 159 E HA -0.147 4.202 4.350 -0.001 0.000 0.190 159 E C 2.112 178.762 176.600 0.083 0.000 0.982 159 E CA 0.529 56.953 56.400 0.039 0.000 0.803 159 E CB -0.043 29.655 29.700 -0.004 0.000 0.755 159 E HN 0.366 nan 8.360 nan 0.000 0.453 160 I N 1.249 121.855 120.570 0.060 0.000 2.142 160 I HA -0.215 3.954 4.170 -0.001 0.000 0.240 160 I C 2.278 178.592 176.117 0.328 0.000 1.078 160 I CA 1.374 62.780 61.300 0.177 0.000 1.343 160 I CB -1.510 36.557 38.000 0.111 0.000 1.046 160 I HN 0.065 nan 8.210 nan 0.000 0.405 161 T N 0.319 114.984 114.554 0.185 0.000 2.833 161 T HA -0.195 4.155 4.350 -0.001 0.000 0.269 161 T C 2.015 176.849 174.700 0.223 0.000 1.054 161 T CA 1.317 63.516 62.100 0.164 0.000 1.135 161 T CB -0.178 68.723 68.868 0.055 0.000 0.869 161 T HN 0.125 nan 8.240 nan 0.000 0.466 162 R N 1.277 121.886 120.500 0.183 0.000 2.070 162 R HA -0.035 4.305 4.340 -0.001 0.000 0.232 162 R C 2.546 178.979 176.300 0.222 0.000 1.138 162 R CA 1.459 57.661 56.100 0.170 0.000 0.936 162 R CB -0.586 29.791 30.300 0.128 0.000 0.839 162 R HN 0.213 nan 8.270 nan 0.000 0.429 163 Q N -0.503 119.442 119.800 0.242 0.000 2.152 163 Q HA -0.176 4.164 4.340 -0.001 0.000 0.206 163 Q C 2.159 178.293 176.000 0.224 0.000 0.985 163 Q CA 1.550 57.493 55.803 0.233 0.000 0.863 163 Q CB -0.449 28.426 28.738 0.228 0.000 0.904 163 Q HN 0.337 nan 8.270 nan 0.000 0.422 164 F N 1.942 122.018 119.950 0.209 0.000 2.069 164 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 164 F C 2.506 178.499 175.800 0.322 0.000 1.113 164 F CA 1.884 60.070 58.000 0.311 0.000 1.214 164 F CB -0.237 38.871 39.000 0.179 0.000 0.978 164 F HN 0.257 nan 8.300 nan 0.000 0.474 165 E N 0.355 120.794 120.200 0.399 0.000 2.204 165 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 165 E C 1.470 178.210 176.600 0.234 0.000 0.990 165 E CA 0.436 57.012 56.400 0.293 0.000 0.821 165 E CB -0.352 29.469 29.700 0.201 0.000 0.750 165 E HN 0.360 nan 8.360 nan 0.000 0.477 169 G N 0.581 109.460 108.800 0.132 0.000 2.446 169 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 169 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 169 G C 1.257 176.096 174.900 -0.102 0.000 1.168 169 G CA 1.496 46.608 45.100 0.020 0.000 0.771 169 G HN 0.268 nan 8.290 nan 0.000 0.551 170 D N -0.205 120.148 120.400 -0.079 0.000 2.224 170 D HA 0.001 4.640 4.640 -0.001 0.000 0.205 170 D C 2.372 178.411 176.300 -0.435 0.000 0.965 170 D CA 0.015 53.947 54.000 -0.112 0.000 0.852 170 D CB -0.086 40.818 40.800 0.174 0.000 0.947 170 D HN 0.261 nan 8.370 nan 0.000 0.494 171 L N 0.430 121.269 121.223 -0.640 0.000 2.046 171 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 171 L C 2.414 178.979 176.870 -0.509 0.000 1.077 171 L CA 1.063 55.356 54.840 -0.912 0.000 0.747 171 L CB -0.031 41.699 42.059 -0.548 0.000 0.896 171 L HN -0.052 nan 8.230 nan 0.000 0.432 172 R N -0.241 119.942 120.500 -0.528 0.000 2.193 172 R HA -0.147 4.192 4.340 -0.001 0.000 0.229 172 R C 1.826 177.819 176.300 -0.511 0.000 1.110 172 R CA 1.186 56.723 56.100 -0.939 0.000 0.988 172 R CB -0.058 29.383 30.300 -1.431 0.000 0.871 172 R HN 0.457 nan 8.270 nan 0.000 0.458 173 A N -0.312 122.281 122.820 -0.378 0.000 2.132 173 A HA 0.188 4.508 4.320 -0.001 0.000 0.213 173 A C 1.937 179.386 177.584 -0.225 0.000 1.154 173 A CA 0.750 52.639 52.037 -0.246 0.000 0.753 173 A CB 0.037 18.941 19.000 -0.161 0.000 0.826 173 A HN 0.387 nan 8.150 nan 0.000 0.469 174 A N -0.450 122.171 122.820 -0.332 0.000 2.167 174 A HA 0.095 4.415 4.320 -0.001 0.000 0.214 174 A C 0.895 178.352 177.584 -0.212 0.000 1.151 174 A CA 0.606 52.462 52.037 -0.302 0.000 0.735 174 A CB -0.794 17.824 19.000 -0.636 0.000 0.802 174 A HN 0.695 nan 8.150 nan 0.000 0.467 175 N N -0.526 118.045 118.700 -0.215 0.000 2.642 175 N HA -0.134 4.606 4.740 -0.001 0.000 0.269 175 N C -0.944 174.506 175.510 -0.101 0.000 1.073 175 N CA 0.127 53.092 53.050 -0.142 0.000 0.748 175 N CB -0.838 37.582 38.487 -0.111 0.000 0.894 175 N HN 0.464 nan 8.380 nan 0.000 0.548 176 L N 1.216 122.385 121.223 -0.090 0.000 2.333 176 L HA 0.624 4.964 4.340 -0.001 0.000 0.269 176 L C -1.771 175.075 176.870 -0.039 0.000 1.010 176 L CA -1.903 52.899 54.840 -0.064 0.000 0.818 176 L CB 1.394 43.425 42.059 -0.047 0.000 1.306 176 L HN 0.099 nan 8.230 nan 0.000 0.430 177 P HA 0.017 nan 4.420 nan 0.000 0.259 177 P C 0.207 177.477 177.300 -0.050 0.000 1.211 177 P CA 0.005 63.068 63.100 -0.062 0.000 0.810 177 P CB 0.154 31.780 31.700 -0.122 0.000 0.815 178 G N 2.425 111.213 108.800 -0.020 0.000 2.670 178 G HA2 0.319 4.278 3.960 -0.001 0.000 0.233 178 G HA3 0.319 4.278 3.960 -0.001 0.000 0.233 178 G C 0.461 175.176 174.900 -0.308 0.000 1.251 178 G CA 0.242 45.283 45.100 -0.099 0.000 0.849 178 G HN 0.862 nan 8.290 nan 0.000 0.588 179 G N -1.539 106.918 108.800 -0.572 0.000 2.220 179 G HA2 0.453 4.413 3.960 -0.001 0.000 0.221 179 G HA3 0.453 4.413 3.960 -0.001 0.000 0.221 179 G C -0.496 173.694 174.900 -1.184 0.000 2.189 179 G CA 0.422 44.559 45.100 -1.605 0.000 1.153 179 G HN 1.577 nan 8.290 nan 0.000 0.621 180 S N -0.046 115.331 115.700 -0.539 0.000 2.570 180 S HA 0.775 5.244 4.470 -0.001 0.000 0.286 180 S C 0.298 175.142 174.600 0.407 0.000 1.143 180 S CA 0.473 58.725 58.200 0.087 0.000 0.921 180 S CB 1.166 64.445 63.200 0.132 0.000 1.108 180 S HN 2.002 nan 8.310 nan 0.000 0.456 181 S N 3.298 119.253 115.700 0.425 0.000 2.661 181 S HA 0.939 5.408 4.470 -0.001 0.000 0.265 181 S C 0.103 174.925 174.600 0.369 0.000 1.225 181 S CA -0.111 58.281 58.200 0.321 0.000 0.986 181 S CB 1.315 64.650 63.200 0.226 0.000 1.008 181 S HN 1.757 nan 8.310 nan 0.000 0.565 182 A N 0.038 122.991 122.820 0.222 0.000 2.555 182 A HA 0.657 4.977 4.320 -0.001 0.000 0.297 182 A C -1.758 175.840 177.584 0.023 0.000 1.060 182 A CA -0.581 51.558 52.037 0.170 0.000 0.710 182 A CB 1.396 20.770 19.000 0.622 0.000 1.282 182 A HN 1.091 nan 8.150 nan 0.000 0.399 183 L N 2.947 124.055 121.223 -0.192 0.000 2.482 183 L HA 0.715 5.055 4.340 -0.001 0.000 0.269 183 L C -1.506 175.265 176.870 -0.165 0.000 0.967 183 L CA -0.283 54.496 54.840 -0.101 0.000 0.851 183 L CB 1.120 43.121 42.059 -0.098 0.000 1.242 183 L HN 0.613 nan 8.230 nan 0.000 0.404 184 I N 6.090 126.672 120.570 0.019 0.000 2.406 184 I HA 0.461 4.630 4.170 -0.001 0.000 0.290 184 I C -0.546 175.593 176.117 0.036 0.000 0.999 184 I CA -0.548 60.732 61.300 -0.032 0.000 1.124 184 I CB 1.833 39.896 38.000 0.105 0.000 1.289 184 I HN 0.465 nan 8.210 nan 0.000 0.441 185 I N 5.945 126.462 120.570 -0.088 0.000 2.354 185 I HA 0.365 4.535 4.170 -0.001 0.000 0.292 185 I C -0.880 175.252 176.117 0.025 0.000 0.989 185 I CA -0.373 60.956 61.300 0.049 0.000 1.188 185 I CB 1.262 39.248 38.000 -0.025 0.000 1.342 185 I HN 0.336 nan 8.210 nan 0.000 0.457 186 F N 5.591 125.664 119.950 0.204 0.000 2.444 186 F HA 0.525 5.052 4.527 -0.000 0.000 0.342 186 F C -0.151 175.805 175.800 0.261 0.000 1.121 186 F CA -0.754 57.381 58.000 0.224 0.000 0.997 186 F CB 1.790 40.926 39.000 0.228 0.000 1.130 186 F HN 0.013 nan 8.300 nan 0.000 0.454 187 V N 4.742 124.905 119.914 0.415 0.000 2.407 187 V HA 0.495 4.614 4.120 -0.001 0.000 0.291 187 V C -0.461 175.854 176.094 0.369 0.000 1.018 187 V CA -0.827 61.695 62.300 0.370 0.000 0.842 187 V CB 1.689 33.714 31.823 0.336 0.000 0.996 187 V HN 0.700 nan 8.190 nan 0.000 0.426 188 R N 3.540 124.253 120.500 0.356 0.000 2.494 188 R HA 0.516 4.856 4.340 -0.001 0.000 0.305 188 R C -1.673 174.800 176.300 0.289 0.000 0.959 188 R CA -0.651 55.630 56.100 0.303 0.000 0.864 188 R CB 1.672 32.103 30.300 0.219 0.000 1.159 188 R HN 0.682 nan 8.270 nan 0.000 0.446 189 Y N 2.341 122.738 120.300 0.162 0.000 2.320 189 Y HA 0.292 4.842 4.550 -0.001 0.000 0.334 189 Y C -0.935 174.897 175.900 -0.114 0.000 1.055 189 Y CA -0.438 57.612 58.100 -0.083 0.000 1.143 189 Y CB 1.400 39.805 38.460 -0.091 0.000 1.193 189 Y HN 0.638 nan 8.280 nan 0.000 0.477 190 E N 5.497 124.968 120.200 -1.216 0.000 2.182 190 E HA 0.198 4.548 4.350 -0.001 0.000 0.258 190 E C 0.242 176.172 176.600 -1.117 0.000 0.879 190 E CA -0.443 55.452 56.400 -0.841 0.000 0.754 190 E CB 1.339 30.750 29.700 -0.483 0.000 1.162 190 E HN 0.812 nan 8.360 nan 0.000 0.419 191 K N 1.936 121.930 120.400 -0.677 0.000 2.147 191 K HA -0.043 4.277 4.320 -0.001 0.000 0.205 191 K C 0.132 176.634 176.600 -0.164 0.000 1.049 191 K CA 1.138 57.306 56.287 -0.197 0.000 0.936 191 K CB 0.335 32.903 32.500 0.114 0.000 0.722 191 K HN 0.042 nan 8.250 nan 0.000 0.446 192 K N 0.788 121.081 120.400 -0.178 0.000 2.752 192 K HA 0.248 4.567 4.320 -0.001 0.000 0.199 192 K C -2.804 173.716 176.600 -0.133 0.000 1.069 192 K CA -1.990 54.228 56.287 -0.116 0.000 1.033 192 K CB 1.480 33.949 32.500 -0.052 0.000 1.229 192 K HN 0.050 nan 8.250 nan 0.000 0.572 193 P HA 0.196 nan 4.420 nan 0.000 0.278 193 P C -0.338 176.959 177.300 -0.005 0.000 1.238 193 P CA -0.166 62.818 63.100 -0.194 0.000 0.794 193 P CB 1.083 32.495 31.700 -0.479 0.000 0.955 194 T N -1.774 112.823 114.554 0.071 0.000 2.885 194 T HA 0.375 4.725 4.350 -0.001 0.000 0.285 194 T C 0.316 175.162 174.700 0.244 0.000 1.019 194 T CA -0.874 61.304 62.100 0.130 0.000 1.010 194 T CB 1.127 70.019 68.868 0.040 0.000 1.022 194 T HN 0.584 nan 8.240 nan 0.000 0.466 195 E N 1.667 121.914 120.200 0.078 0.000 2.653 195 E HA 0.234 4.584 4.350 -0.001 0.000 0.282 195 E C -0.027 176.524 176.600 -0.081 0.000 1.160 195 E CA -0.263 56.032 56.400 -0.175 0.000 1.079 195 E CB -0.096 29.487 29.700 -0.195 0.000 1.089 195 E HN 1.197 nan 8.360 nan 0.000 0.472 196 A N 0.992 123.683 122.820 -0.215 0.000 2.567 196 A HA 0.445 4.765 4.320 -0.001 0.000 0.291 196 A C -1.237 176.233 177.584 -0.190 0.000 1.048 196 A CA -0.890 51.077 52.037 -0.116 0.000 0.661 196 A CB 1.127 20.135 19.000 0.014 0.000 1.288 196 A HN 0.553 nan 8.150 nan 0.000 0.424 197 R N 0.250 120.660 120.500 -0.150 0.000 2.265 197 R HA 0.584 4.924 4.340 -0.001 0.000 0.314 197 R C -0.984 175.210 176.300 -0.177 0.000 1.053 197 R CA -0.309 55.688 56.100 -0.170 0.000 0.931 197 R CB 1.343 31.543 30.300 -0.167 0.000 1.024 197 R HN 0.421 nan 8.270 nan 0.000 0.457 198 V N 3.356 123.178 119.914 -0.153 0.000 2.876 198 V HA 0.338 4.458 4.120 -0.001 0.000 0.312 198 V C -0.704 175.345 176.094 -0.075 0.000 1.085 198 V CA -0.876 61.369 62.300 -0.092 0.000 0.945 198 V CB 2.609 34.454 31.823 0.036 0.000 1.017 198 V HN 0.417 nan 8.190 nan 0.000 0.428 199 V N 4.180 124.054 119.914 -0.067 0.000 2.378 199 V HA 0.688 4.808 4.120 -0.001 0.000 0.288 199 V C 0.998 177.108 176.094 0.026 0.000 1.016 199 V CA 1.059 63.355 62.300 -0.006 0.000 0.840 199 V CB 0.687 32.544 31.823 0.056 0.000 0.994 199 V HN 1.288 nan 8.190 nan 0.000 0.431 200 G N 6.376 115.210 108.800 0.055 0.000 2.774 200 G HA2 -0.416 3.543 3.960 -0.001 0.000 0.342 200 G HA3 -0.416 3.543 3.960 -0.001 0.000 0.342 200 G C 0.898 175.846 174.900 0.081 0.000 1.185 200 G CA 1.327 46.469 45.100 0.069 0.000 0.956 200 G HN 0.792 nan 8.290 nan 0.000 0.561 201 R N 0.890 121.377 120.500 -0.021 0.000 2.446 201 R HA 0.381 4.721 4.340 -0.001 0.000 0.254 201 R C 1.069 177.201 176.300 -0.280 0.000 0.918 201 R CA 0.985 56.924 56.100 -0.268 0.000 1.069 201 R CB 0.132 30.276 30.300 -0.260 0.000 1.194 201 R HN 0.651 nan 8.270 nan 0.000 0.534 202 Q N 0.385 119.992 119.800 -0.322 0.000 2.230 202 Q HA 0.366 4.706 4.340 -0.001 0.000 0.248 202 Q C -0.804 175.016 176.000 -0.300 0.000 0.915 202 Q CA -0.501 54.857 55.803 -0.741 0.000 0.900 202 Q CB 1.110 29.309 28.738 -0.897 0.000 1.229 202 Q HN 0.192 nan 8.270 nan 0.000 0.439 203 I N 3.107 123.509 120.570 -0.281 0.000 2.336 203 I HA 0.229 4.399 4.170 -0.001 0.000 0.292 203 I C -0.520 175.424 176.117 -0.288 0.000 0.991 203 I CA -0.899 60.300 61.300 -0.168 0.000 1.227 203 I CB 1.654 39.622 38.000 -0.053 0.000 1.366 203 I HN 0.332 nan 8.210 nan 0.000 0.466 204 V N 8.947 128.612 119.914 -0.415 0.000 2.432 204 V HA 0.171 4.291 4.120 -0.001 0.000 0.271 204 V C -1.071 174.849 176.094 -0.291 0.000 1.046 204 V CA -0.694 61.230 62.300 -0.626 0.000 0.945 204 V CB 1.098 32.428 31.823 -0.821 0.000 0.992 204 V HN 0.715 nan 8.190 nan 0.000 0.471 205 P HA 0.196 nan 4.420 nan 0.000 0.221 205 P C 0.165 177.435 177.300 -0.050 0.000 1.152 205 P CA 0.575 63.636 63.100 -0.066 0.000 0.851 205 P CB 1.226 32.928 31.700 0.004 0.000 0.833 206 E N -1.006 119.171 120.200 -0.038 0.000 2.375 206 E HA 0.455 4.805 4.350 -0.001 0.000 0.280 206 E C -0.058 176.547 176.600 0.009 0.000 0.972 206 E CA -0.647 55.745 56.400 -0.013 0.000 0.782 206 E CB 1.780 31.486 29.700 0.010 0.000 1.229 206 E HN 0.002 nan 8.360 nan 0.000 0.439 212 T N 3.589 117.499 114.554 -1.075 0.000 2.916 212 T HA 0.633 4.983 4.350 -0.001 0.000 0.298 212 T C -0.865 173.160 174.700 -1.125 0.000 1.031 212 T CA 0.026 61.656 62.100 -0.784 0.000 0.993 212 T CB 1.223 69.869 68.868 -0.371 0.000 1.045 212 T HN 1.120 nan 8.240 nan 0.000 0.454 213 S N 3.129 118.474 115.700 -0.592 0.000 2.617 213 S HA 0.332 4.801 4.470 -0.001 0.000 0.269 213 S C 1.569 176.082 174.600 -0.144 0.000 1.292 213 S CA -0.564 57.463 58.200 -0.289 0.000 1.010 213 S CB 1.008 64.222 63.200 0.023 0.000 0.944 213 S HN 0.566 nan 8.310 nan 0.000 0.536 214 V N 2.289 122.197 119.914 -0.010 0.000 2.490 214 V HA -0.149 3.971 4.120 -0.001 0.000 0.250 214 V C 2.907 179.024 176.094 0.038 0.000 1.061 214 V CA 2.248 64.575 62.300 0.044 0.000 1.064 214 V CB -1.779 30.168 31.823 0.207 0.000 0.670 214 V HN 1.012 nan 8.190 nan 0.000 0.461 215 A N -0.176 122.688 122.820 0.074 0.000 1.930 215 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 215 A C 2.286 179.881 177.584 0.019 0.000 1.175 215 A CA 1.809 53.885 52.037 0.066 0.000 0.627 215 A CB -0.420 18.633 19.000 0.087 0.000 0.815 215 A HN 0.628 nan 8.150 nan 0.000 0.443 216 E N -0.143 120.050 120.200 -0.012 0.000 2.208 216 E HA 0.011 4.360 4.350 -0.001 0.000 0.193 216 E C 1.989 178.560 176.600 -0.048 0.000 0.988 216 E CA 0.782 57.162 56.400 -0.032 0.000 0.828 216 E CB -0.228 29.438 29.700 -0.056 0.000 0.763 216 E HN 0.530 nan 8.360 nan 0.000 0.478 217 A N 1.590 124.372 122.820 -0.064 0.000 1.834 217 A HA -0.095 4.225 4.320 -0.001 0.000 0.216 217 A C 1.206 178.758 177.584 -0.053 0.000 1.203 217 A CA 1.181 53.173 52.037 -0.074 0.000 0.621 217 A CB -0.890 18.055 19.000 -0.092 0.000 0.841 217 A HN 0.320 nan 8.150 nan 0.000 0.446 218 L N -0.978 120.218 121.223 -0.045 0.000 2.363 218 L HA 0.544 4.883 4.340 -0.001 0.000 0.286 218 L C 1.291 178.155 176.870 -0.009 0.000 1.106 218 L CA -0.237 54.584 54.840 -0.032 0.000 0.859 218 L CB -0.900 41.124 42.059 -0.057 0.000 1.223 218 L HN 0.713 nan 8.230 nan 0.000 0.446 219 G N 3.042 111.835 108.800 -0.012 0.000 2.685 219 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.329 219 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.329 219 G C 0.590 175.491 174.900 0.002 0.000 1.271 219 G CA 0.371 45.469 45.100 -0.004 0.000 1.003 219 G HN 1.684 nan 8.290 nan 0.000 0.549 220 G N -0.262 108.546 108.800 0.014 0.000 3.350 220 G HA2 0.183 4.142 3.960 -0.001 0.000 0.646 220 G HA3 0.183 4.142 3.960 -0.001 0.000 0.646 220 G C -1.748 173.160 174.900 0.014 0.000 0.929 220 G CA 0.593 45.706 45.100 0.021 0.000 1.073 220 G HN 0.975 nan 8.290 nan 0.000 0.543 221 P HA 0.391 nan 4.420 nan 0.000 0.275 221 P C 1.065 178.375 177.300 0.016 0.000 1.228 221 P CA -0.820 62.288 63.100 0.014 0.000 0.786 221 P CB 0.792 32.502 31.700 0.016 0.000 0.927 225 V N 2.158 122.066 119.914 -0.011 0.000 2.555 225 V HA 0.368 4.488 4.120 -0.001 0.000 0.286 225 V C 0.997 177.057 176.094 -0.056 0.000 1.044 225 V CA -0.240 62.029 62.300 -0.052 0.000 1.026 225 V CB 1.200 32.967 31.823 -0.094 0.000 0.981 225 V HN 0.481 nan 8.190 nan 0.000 0.480 226 V N 2.895 122.769 119.914 -0.065 0.000 2.555 226 V HA 0.967 5.087 4.120 -0.001 0.000 0.302 226 V C 0.292 176.318 176.094 -0.113 0.000 1.038 226 V CA -0.587 61.670 62.300 -0.072 0.000 0.887 226 V CB 1.207 32.998 31.823 -0.052 0.000 0.991 226 V HN 0.993 nan 8.190 nan 0.000 0.434 230 F N 1.494 121.367 119.950 -0.127 0.000 2.234 230 F HA 0.066 4.593 4.527 -0.000 0.000 0.299 230 F C 2.207 177.967 175.800 -0.067 0.000 1.087 230 F CA 0.665 58.596 58.000 -0.116 0.000 1.340 230 F CB -0.055 38.844 39.000 -0.167 0.000 1.031 230 F HN 0.431 nan 8.300 nan 0.000 0.500 231 R N 0.115 120.677 120.500 0.103 0.000 2.154 231 R HA -0.162 4.178 4.340 -0.001 0.000 0.248 231 R C 1.240 177.560 176.300 0.034 0.000 1.155 231 R CA 1.226 57.357 56.100 0.051 0.000 0.979 231 R CB -0.363 29.947 30.300 0.017 0.000 0.869 231 R HN 0.180 nan 8.270 nan 0.000 0.452 232 R N 0.571 121.082 120.500 0.018 0.000 2.509 232 R HA 0.134 4.474 4.340 -0.001 0.000 0.300 232 R C -0.233 176.082 176.300 0.024 0.000 0.985 232 R CA -0.107 56.000 56.100 0.011 0.000 1.092 232 R CB 0.041 30.336 30.300 -0.009 0.000 1.237 232 R HN 0.173 nan 8.270 nan 0.000 0.546 233 D N 1.581 122.016 120.400 0.059 0.000 2.295 233 D HA 0.147 4.787 4.640 -0.001 0.000 0.248 233 D C -1.744 174.610 176.300 0.090 0.000 1.154 233 D CA -1.825 52.230 54.000 0.092 0.000 0.857 233 D CB 2.406 43.316 40.800 0.182 0.000 1.117 233 D HN -0.128 nan 8.370 nan 0.000 0.468 234 P HA -0.041 nan 4.420 nan 0.000 0.215 234 P C 1.207 178.509 177.300 0.004 0.000 1.157 234 P CA 0.831 63.945 63.100 0.023 0.000 0.863 234 P CB 0.267 31.968 31.700 0.002 0.000 0.787 235 R N -0.288 120.186 120.500 -0.044 0.000 2.241 235 R HA 0.018 4.358 4.340 -0.001 0.000 0.224 235 R C 1.544 177.840 176.300 -0.007 0.000 1.101 235 R CA 1.210 57.169 56.100 -0.234 0.000 0.995 235 R CB -0.734 29.107 30.300 -0.764 0.000 0.870 235 R HN 0.145 nan 8.270 nan 0.000 0.463 236 A N 0.542 123.478 122.820 0.193 0.000 2.415 236 A HA 0.367 4.686 4.320 -0.001 0.000 0.248 236 A C 1.882 179.524 177.584 0.097 0.000 1.299 236 A CA 0.404 52.572 52.037 0.219 0.000 0.899 236 A CB -0.003 19.122 19.000 0.209 0.000 0.997 236 A HN 0.266 nan 8.150 nan 0.000 0.506 237 A N 0.766 123.628 122.820 0.070 0.000 1.940 237 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 237 A C 1.740 179.355 177.584 0.051 0.000 1.176 237 A CA 1.563 53.628 52.037 0.046 0.000 0.631 237 A CB -0.211 18.807 19.000 0.030 0.000 0.814 237 A HN 0.427 nan 8.150 nan 0.000 0.446 238 K N -0.743 119.699 120.400 0.071 0.000 2.576 238 K HA 0.393 4.713 4.320 -0.001 0.000 0.209 238 K C 0.435 177.116 176.600 0.134 0.000 1.049 238 K CA 0.311 56.653 56.287 0.092 0.000 1.140 238 K CB -0.026 32.529 32.500 0.091 0.000 0.871 238 K HN 0.664 nan 8.250 nan 0.000 0.479 239 G N 1.753 110.578 108.800 0.041 0.000 2.757 239 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.638 239 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.638 239 G C -0.489 174.303 174.900 -0.180 0.000 1.344 239 G CA -0.428 44.586 45.100 -0.143 0.000 0.855 239 G HN 0.300 nan 8.290 nan 0.000 0.537 240 I N -3.709 116.580 120.570 -0.469 0.000 3.264 240 I HA 0.854 5.023 4.170 -0.001 0.000 0.315 240 I C -1.274 174.539 176.117 -0.506 0.000 1.154 240 I CA -1.718 59.372 61.300 -0.350 0.000 0.962 240 I CB 2.288 40.051 38.000 -0.394 0.000 1.265 240 I HN 0.525 nan 8.210 nan 0.000 0.463 241 Y N 1.020 121.301 120.300 -0.032 0.000 2.338 241 Y HA 0.453 5.003 4.550 -0.001 0.000 0.328 241 Y C 0.158 176.070 175.900 0.020 0.000 0.965 241 Y CA -0.716 57.405 58.100 0.035 0.000 1.208 241 Y CB 1.846 40.368 38.460 0.103 0.000 1.132 241 Y HN 0.605 nan 8.280 nan 0.000 0.469 242 T N 2.013 116.647 114.554 0.134 0.000 2.869 242 T HA 0.702 5.052 4.350 -0.001 0.000 0.295 242 T C -0.248 174.562 174.700 0.183 0.000 0.987 242 T CA -0.481 61.687 62.100 0.114 0.000 1.109 242 T CB 0.742 69.646 68.868 0.060 0.000 0.932 242 T HN 0.444 nan 8.240 nan 0.000 0.518 243 I N 2.500 123.152 120.570 0.137 0.000 2.447 243 I HA 0.291 4.461 4.170 -0.001 0.000 0.287 243 I C -0.583 175.603 176.117 0.115 0.000 1.023 243 I CA -0.992 60.416 61.300 0.180 0.000 1.083 243 I CB 1.500 39.594 38.000 0.157 0.000 1.245 243 I HN 0.698 nan 8.210 nan 0.000 0.434 244 H N 4.692 123.929 119.070 0.277 0.000 2.519 244 H HA 0.505 5.061 4.556 -0.001 0.000 0.316 244 H C -0.742 174.785 175.328 0.331 0.000 1.065 244 H CA -0.366 55.839 56.048 0.262 0.000 1.264 244 H CB 1.714 31.560 29.762 0.140 0.000 1.413 244 H HN 0.219 nan 8.280 nan 0.000 0.465 245 V N 2.866 122.987 119.914 0.346 0.000 2.384 245 V HA 0.582 4.702 4.120 -0.001 0.000 0.287 245 V C -0.129 176.114 176.094 0.250 0.000 1.020 245 V CA -0.806 61.654 62.300 0.265 0.000 0.850 245 V CB 1.391 33.296 31.823 0.137 0.000 0.987 245 V HN 0.908 nan 8.190 nan 0.000 0.436 246 A N 3.683 126.664 122.820 0.269 0.000 2.267 246 A HA 0.777 5.097 4.320 -0.001 0.000 0.315 246 A C -0.114 177.527 177.584 0.094 0.000 1.297 246 A CA -0.359 51.786 52.037 0.181 0.000 0.865 246 A CB 1.202 20.416 19.000 0.356 0.000 1.165 246 A HN 0.705 nan 8.150 nan 0.000 0.513 247 S N 2.022 117.720 115.700 -0.003 0.000 2.561 247 S HA 0.642 5.112 4.470 -0.001 0.000 0.303 247 S C -1.400 173.058 174.600 -0.237 0.000 1.110 247 S CA -0.380 57.808 58.200 -0.020 0.000 1.034 247 S CB 0.778 64.029 63.200 0.084 0.000 1.010 247 S HN 0.819 nan 8.310 nan 0.000 0.482 248 L N 5.562 126.592 121.223 -0.321 0.000 2.401 248 L HA 0.803 5.143 4.340 -0.001 0.000 0.263 248 L C 0.276 176.939 176.870 -0.346 0.000 1.004 248 L CA 0.845 55.315 54.840 -0.617 0.000 0.881 248 L CB 0.613 42.405 42.059 -0.445 0.000 1.219 248 L HN 0.988 nan 8.230 nan 0.000 0.441 249 G N 2.930 111.521 108.800 -0.347 0.000 2.240 249 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.199 249 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.199 249 G C -0.391 174.589 174.900 0.134 0.000 1.342 249 G CA 0.046 45.146 45.100 0.000 0.000 1.145 249 G HN 0.580 nan 8.290 nan 0.000 0.477 250 N N -0.206 118.549 118.700 0.091 0.000 2.170 250 N HA 0.226 4.966 4.740 -0.001 0.000 0.222 250 N C 0.373 175.934 175.510 0.086 0.000 1.218 250 N CA 0.532 53.629 53.050 0.079 0.000 0.889 250 N CB 0.788 39.309 38.487 0.058 0.000 1.083 250 N HN 0.436 nan 8.380 nan 0.000 0.520 251 S N 1.235 116.990 115.700 0.091 0.000 2.562 251 S HA 0.248 4.718 4.470 -0.001 0.000 0.281 251 S C 0.341 175.001 174.600 0.101 0.000 1.333 251 S CA -0.283 57.983 58.200 0.111 0.000 1.052 251 S CB 0.928 64.166 63.200 0.064 0.000 0.884 251 S HN 0.234 nan 8.310 nan 0.000 0.506 252 R N 0.564 121.170 120.500 0.177 0.000 2.778 252 R HA 0.664 5.004 4.340 -0.001 0.000 0.277 252 R C -1.137 175.164 176.300 0.002 0.000 0.977 252 R CA -0.659 55.437 56.100 -0.007 0.000 0.950 252 R CB 1.511 31.624 30.300 -0.312 0.000 1.165 252 R HN 0.556 nan 8.270 nan 0.000 0.474 253 C N 2.157 121.401 119.300 -0.094 0.000 2.446 253 C HA 0.594 5.053 4.460 -0.001 0.000 0.329 253 C C -0.854 174.033 174.990 -0.171 0.000 1.166 253 C CA -0.305 58.664 59.018 -0.082 0.000 1.341 253 C CB 0.980 28.680 27.740 -0.066 0.000 1.970 253 C HN 0.570 nan 8.230 nan 0.000 0.452 254 V N 6.179 125.987 119.914 -0.176 0.000 2.656 254 V HA 0.544 4.664 4.120 -0.001 0.000 0.307 254 V C -0.488 175.485 176.094 -0.201 0.000 1.051 254 V CA -0.634 61.512 62.300 -0.257 0.000 0.893 254 V CB 1.808 33.432 31.823 -0.331 0.000 0.999 254 V HN 0.739 nan 8.190 nan 0.000 0.426 255 L N 4.815 125.893 121.223 -0.243 0.000 2.264 255 L HA 0.541 4.881 4.340 -0.001 0.000 0.289 255 L C -0.164 176.627 176.870 -0.133 0.000 1.044 255 L CA 0.142 54.874 54.840 -0.180 0.000 0.807 255 L CB 0.893 42.824 42.059 -0.213 0.000 1.192 255 L HN 0.665 nan 8.230 nan 0.000 0.425 256 K N 3.573 123.924 120.400 -0.082 0.000 2.235 256 K HA 0.607 4.926 4.320 -0.001 0.000 0.266 256 K C -1.203 175.390 176.600 -0.011 0.000 0.980 256 K CA -0.314 55.946 56.287 -0.046 0.000 0.849 256 K CB 1.188 33.678 32.500 -0.018 0.000 1.098 256 K HN 0.651 nan 8.250 nan 0.000 0.445 257 S N 2.904 118.606 115.700 0.004 0.000 2.614 257 S HA 0.591 5.061 4.470 -0.001 0.000 0.275 257 S C 0.003 174.629 174.600 0.044 0.000 1.161 257 S CA 0.403 58.627 58.200 0.041 0.000 0.969 257 S CB 0.990 64.225 63.200 0.058 0.000 1.059 257 S HN 1.079 nan 8.310 nan 0.000 0.482 258 G N 5.020 113.852 108.800 0.053 0.000 2.583 258 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.292 258 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.292 258 G C 0.113 175.030 174.900 0.028 0.000 1.203 258 G CA 0.423 45.547 45.100 0.040 0.000 0.987 258 G HN 1.019 nan 8.290 nan 0.000 0.554 259 R N 1.328 121.840 120.500 0.021 0.000 2.552 259 R HA 0.312 4.652 4.340 -0.001 0.000 0.314 259 R C 0.678 176.984 176.300 0.010 0.000 1.041 259 R CA 0.930 57.039 56.100 0.015 0.000 1.076 259 R CB -0.970 29.338 30.300 0.013 0.000 1.290 259 R HN 1.042 nan 8.270 nan 0.000 0.563 260 T N -2.472 112.086 114.554 0.007 0.000 2.930 260 T HA 0.883 5.232 4.350 -0.001 0.000 0.290 260 T C -0.460 174.222 174.700 -0.031 0.000 1.052 260 T CA -0.848 61.248 62.100 -0.007 0.000 1.017 260 T CB 2.455 71.324 68.868 0.003 0.000 1.137 260 T HN 0.217 nan 8.240 nan 0.000 0.511 261 A N 1.580 124.361 122.820 -0.065 0.000 2.486 261 A HA 0.847 5.167 4.320 -0.001 0.000 0.300 261 A C -0.751 176.725 177.584 -0.181 0.000 1.048 261 A CA -1.136 50.826 52.037 -0.125 0.000 0.696 261 A CB 1.045 19.956 19.000 -0.149 0.000 1.278 261 A HN 1.405 nan 8.150 nan 0.000 0.405 262 I N -0.920 119.512 120.570 -0.229 0.000 2.656 262 I HA 0.505 4.674 4.170 -0.001 0.000 0.292 262 I C -0.855 175.055 176.117 -0.345 0.000 1.144 262 I CA -0.799 60.355 61.300 -0.244 0.000 1.038 262 I CB 1.827 39.775 38.000 -0.085 0.000 1.244 262 I HN 0.632 nan 8.210 nan 0.000 0.420 263 H N 4.936 123.898 119.070 -0.179 0.000 2.848 263 H HA 0.176 4.732 4.556 -0.001 0.000 0.341 263 H C 0.119 175.255 175.328 -0.320 0.000 1.060 263 H CA 0.112 56.017 56.048 -0.238 0.000 1.444 263 H CB 2.172 31.821 29.762 -0.189 0.000 1.446 263 H HN 0.563 nan 8.280 nan 0.000 0.583 264 L N 2.127 123.167 121.223 -0.306 0.000 2.640 264 L HA 0.041 4.380 4.340 -0.001 0.000 0.230 264 L C 0.469 177.225 176.870 -0.191 0.000 1.123 264 L CA 0.452 54.920 54.840 -0.620 0.000 0.900 264 L CB 0.134 41.793 42.059 -0.667 0.000 1.146 264 L HN 0.611 nan 8.230 nan 0.000 0.484 265 S N -2.822 112.838 115.700 -0.066 0.000 2.588 265 S HA 0.675 5.145 4.470 -0.001 0.000 0.269 265 S C -0.383 174.183 174.600 -0.056 0.000 1.157 265 S CA -0.376 57.822 58.200 -0.002 0.000 0.824 265 S CB 1.591 64.800 63.200 0.015 0.000 1.126 265 S HN 0.035 nan 8.310 nan 0.000 0.464 266 T N -0.714 113.797 114.554 -0.072 0.000 2.807 266 T HA 0.740 5.090 4.350 -0.001 0.000 0.279 266 T C -3.200 171.393 174.700 -0.179 0.000 0.993 266 T CA -2.111 59.893 62.100 -0.161 0.000 0.970 266 T CB 0.859 69.615 68.868 -0.187 0.000 0.950 266 T HN 0.406 nan 8.240 nan 0.000 0.441 267 P HA 0.203 nan 4.420 nan 0.000 0.268 267 P C -0.548 176.682 177.300 -0.117 0.000 1.204 267 P CA -0.231 62.832 63.100 -0.063 0.000 0.768 267 P CB 0.077 31.724 31.700 -0.089 0.000 0.842 268 H N 0.019 119.063 119.070 -0.043 0.000 2.588 268 H HA 0.252 4.807 4.556 -0.000 0.000 0.223 268 H C 1.013 176.322 175.328 -0.031 0.000 1.804 268 H CA -0.123 55.904 56.048 -0.034 0.000 1.269 268 H CB -0.683 29.060 29.762 -0.033 0.000 1.670 268 H HN 0.316 nan 8.280 nan 0.000 0.539 269 T N -2.967 111.601 114.554 0.023 0.000 2.876 269 T HA 0.582 4.932 4.350 -0.001 0.000 0.277 269 T C 1.497 176.160 174.700 -0.062 0.000 0.997 269 T CA -0.388 61.704 62.100 -0.013 0.000 0.966 269 T CB 1.302 70.154 68.868 -0.026 0.000 1.312 269 T HN 0.226 nan 8.240 nan 0.000 0.598 270 A N 0.112 122.838 122.820 -0.156 0.000 2.251 270 A HA 0.292 4.612 4.320 -0.001 0.000 0.209 270 A C 2.228 179.638 177.584 -0.290 0.000 1.187 270 A CA 0.616 52.421 52.037 -0.386 0.000 0.823 270 A CB -1.066 17.537 19.000 -0.662 0.000 0.846 270 A HN 0.717 nan 8.150 nan 0.000 0.486 271 S N 0.107 115.717 115.700 -0.150 0.000 2.329 271 S HA -0.047 4.423 4.470 -0.001 0.000 0.215 271 S C 1.356 175.917 174.600 -0.065 0.000 1.031 271 S CA 0.759 58.900 58.200 -0.098 0.000 0.985 271 S CB -0.500 62.678 63.200 -0.037 0.000 0.917 271 S HN 0.621 nan 8.310 nan 0.000 0.441 272 S N 1.090 116.765 115.700 -0.042 0.000 2.599 272 S HA -0.146 4.324 4.470 -0.001 0.000 0.303 272 S C 0.974 175.601 174.600 0.045 0.000 1.267 272 S CA 0.023 58.215 58.200 -0.014 0.000 1.055 272 S CB -0.020 63.150 63.200 -0.050 0.000 0.790 272 S HN 0.603 nan 8.310 nan 0.000 0.500 273 H N 3.867 122.912 119.070 -0.043 0.000 2.436 273 H HA 0.008 4.564 4.556 -0.001 0.000 0.294 273 H C 2.130 177.479 175.328 0.035 0.000 1.048 273 H CA 1.353 57.397 56.048 -0.007 0.000 1.353 273 H CB 0.009 29.767 29.762 -0.008 0.000 1.414 273 H HN 0.773 nan 8.280 nan 0.000 0.536 274 K N 0.581 120.933 120.400 -0.079 0.000 2.002 274 K HA -0.153 4.167 4.320 -0.001 0.000 0.209 274 K C 1.981 178.569 176.600 -0.020 0.000 1.048 274 K CA 1.550 57.755 56.287 -0.136 0.000 0.930 274 K CB 0.124 32.550 32.500 -0.123 0.000 0.714 274 K HN 0.253 nan 8.250 nan 0.000 0.438 275 E N 0.701 120.905 120.200 0.007 0.000 2.051 275 E HA -0.202 4.148 4.350 -0.001 0.000 0.192 275 E C 2.159 178.852 176.600 0.155 0.000 0.991 275 E CA 1.053 57.492 56.400 0.064 0.000 0.799 275 E CB -0.221 29.509 29.700 0.049 0.000 0.748 275 E HN 0.315 nan 8.360 nan 0.000 0.449 276 R N -0.264 120.326 120.500 0.151 0.000 2.091 276 R HA -0.198 4.142 4.340 -0.001 0.000 0.238 276 R C 2.324 178.792 176.300 0.280 0.000 1.136 276 R CA 1.872 58.121 56.100 0.249 0.000 0.959 276 R CB -0.286 30.063 30.300 0.081 0.000 0.856 276 R HN 0.256 nan 8.270 nan 0.000 0.437 277 H N -0.438 118.696 119.070 0.107 0.000 2.395 277 H HA -0.001 4.555 4.556 -0.001 0.000 0.299 277 H C 2.239 177.586 175.328 0.032 0.000 1.070 277 H CA 1.332 57.408 56.048 0.047 0.000 1.356 277 H CB 0.176 29.852 29.762 -0.144 0.000 1.401 277 H HN -0.006 nan 8.280 nan 0.000 0.524 278 R N 0.386 120.992 120.500 0.177 0.000 2.073 278 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 278 R C 2.041 178.381 176.300 0.067 0.000 1.134 278 R CA 1.543 57.712 56.100 0.115 0.000 0.952 278 R CB -0.517 29.829 30.300 0.078 0.000 0.850 278 R HN 0.305 nan 8.270 nan 0.000 0.433 279 V N 1.486 121.446 119.914 0.077 0.000 2.237 279 V HA -0.273 3.847 4.120 -0.001 0.000 0.245 279 V C 2.469 178.525 176.094 -0.064 0.000 1.046 279 V CA 2.056 64.350 62.300 -0.010 0.000 1.007 279 V CB -0.591 31.194 31.823 -0.063 0.000 0.638 279 V HN 0.425 nan 8.190 nan 0.000 0.445 280 Q N -0.007 119.772 119.800 -0.035 0.000 2.170 280 Q HA -0.107 4.233 4.340 -0.001 0.000 0.203 280 Q C 2.147 178.092 176.000 -0.092 0.000 0.976 280 Q CA 1.558 57.318 55.803 -0.072 0.000 0.858 280 Q CB -0.396 28.320 28.738 -0.036 0.000 0.907 280 Q HN 0.669 nan 8.270 nan 0.000 0.433 281 A N 0.265 123.024 122.820 -0.102 0.000 2.235 281 A HA 0.208 4.528 4.320 -0.001 0.000 0.208 281 A C 1.779 179.355 177.584 -0.012 0.000 1.172 281 A CA 0.975 52.974 52.037 -0.062 0.000 0.786 281 A CB -0.069 18.934 19.000 0.004 0.000 0.804 281 A HN 0.319 nan 8.150 nan 0.000 0.479 282 A N -2.213 120.597 122.820 -0.017 0.000 2.431 282 A HA 0.486 4.805 4.320 -0.001 0.000 0.239 282 A C 1.433 179.008 177.584 -0.015 0.000 1.230 282 A CA 0.922 52.956 52.037 -0.006 0.000 0.928 282 A CB -0.213 18.788 19.000 0.002 0.000 1.006 282 A HN 1.679 nan 8.150 nan 0.000 0.520 283 G N -1.320 107.461 108.800 -0.031 0.000 2.138 283 G HA2 0.052 4.012 3.960 -0.001 0.000 0.193 283 G HA3 0.052 4.012 3.960 -0.001 0.000 0.193 283 G C 0.533 175.403 174.900 -0.051 0.000 0.998 283 G CA -0.033 45.048 45.100 -0.031 0.000 0.668 283 G HN 1.307 nan 8.290 nan 0.000 0.516 284 G N -0.783 107.962 108.800 -0.090 0.000 2.372 284 G HA2 0.675 4.635 3.960 -0.001 0.000 0.283 284 G HA3 0.675 4.635 3.960 -0.001 0.000 0.283 284 G C -0.164 174.596 174.900 -0.233 0.000 1.177 284 G CA 0.178 45.176 45.100 -0.170 0.000 0.842 284 G HN 1.385 nan 8.290 nan 0.000 0.503 285 V N 3.056 122.825 119.914 -0.241 0.000 2.495 285 V HA 0.798 4.918 4.120 -0.001 0.000 0.298 285 V C -1.146 174.788 176.094 -0.267 0.000 1.031 285 V CA -1.097 61.095 62.300 -0.180 0.000 0.871 285 V CB 1.119 32.908 31.823 -0.057 0.000 0.988 285 V HN 0.488 nan 8.190 nan 0.000 0.432 286 F N 3.356 123.291 119.950 -0.025 0.000 2.440 286 F HA 0.846 5.373 4.527 -0.001 0.000 0.328 286 F C 0.666 176.450 175.800 -0.027 0.000 1.070 286 F CA -0.231 57.745 58.000 -0.040 0.000 1.011 286 F CB 2.402 41.377 39.000 -0.042 0.000 1.226 286 F HN 0.527 nan 8.300 nan 0.000 0.491 287 T N 0.153 114.823 114.554 0.194 0.000 3.097 287 T HA 0.226 4.575 4.350 -0.001 0.000 0.332 287 T C -0.912 173.830 174.700 0.070 0.000 1.269 287 T CA -0.871 61.288 62.100 0.098 0.000 1.076 287 T CB 1.414 70.320 68.868 0.063 0.000 1.209 287 T HN 0.420 nan 8.240 nan 0.000 0.474 288 T N 2.550 117.129 114.554 0.042 0.000 2.799 288 T HA 0.385 4.735 4.350 -0.001 0.000 0.296 288 T C -0.016 174.698 174.700 0.023 0.000 0.947 288 T CA -0.203 61.910 62.100 0.022 0.000 1.141 288 T CB 0.163 69.037 68.868 0.009 0.000 0.891 288 T HN 0.370 nan 8.240 nan 0.000 0.533 289 V N 5.497 125.423 119.914 0.021 0.000 2.340 289 V HA 0.373 4.493 4.120 -0.001 0.000 0.277 289 V C 0.661 176.767 176.094 0.020 0.000 1.017 289 V CA -0.851 61.463 62.300 0.023 0.000 0.820 289 V CB 0.437 32.277 31.823 0.028 0.000 1.028 289 V HN 1.128 nan 8.190 nan 0.000 0.436 290 N N 3.933 122.644 118.700 0.019 0.000 2.756 290 N HA -0.198 4.542 4.740 -0.001 0.000 0.248 290 N C 0.947 176.466 175.510 0.015 0.000 1.062 290 N CA 0.851 53.912 53.050 0.018 0.000 0.696 290 N CB -0.789 37.712 38.487 0.023 0.000 0.946 290 N HN 1.319 nan 8.380 nan 0.000 0.548 291 G N -1.160 107.647 108.800 0.010 0.000 2.213 291 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.226 291 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.226 291 G C -0.199 174.702 174.900 0.002 0.000 0.992 291 G CA 0.541 45.645 45.100 0.007 0.000 0.632 291 G HN 0.696 nan 8.290 nan 0.000 0.511 292 E N -0.559 119.641 120.200 -0.000 0.000 2.412 292 E HA 0.674 5.023 4.350 -0.001 0.000 0.279 292 E C -0.285 176.305 176.600 -0.017 0.000 0.984 292 E CA -0.849 55.544 56.400 -0.012 0.000 0.788 292 E CB 0.888 30.583 29.700 -0.008 0.000 1.277 292 E HN 0.246 nan 8.360 nan 0.000 0.455 293 L N 2.730 123.928 121.223 -0.041 0.000 2.410 293 L HA 0.286 4.626 4.340 -0.001 0.000 0.273 293 L C -0.572 176.291 176.870 -0.012 0.000 1.144 293 L CA -0.377 54.437 54.840 -0.044 0.000 0.863 293 L CB 0.005 41.973 42.059 -0.152 0.000 1.140 293 L HN 0.365 nan 8.230 nan 0.000 0.463 294 L N 4.506 125.767 121.223 0.064 0.000 2.385 294 L HA 0.418 4.758 4.340 -0.001 0.000 0.273 294 L C -0.236 176.720 176.870 0.144 0.000 0.990 294 L CA -0.202 54.670 54.840 0.053 0.000 0.821 294 L CB 1.873 43.928 42.059 -0.008 0.000 1.279 294 L HN 0.422 nan 8.230 nan 0.000 0.412 295 L N 3.994 125.249 121.223 0.054 0.000 2.433 295 L HA 0.372 4.712 4.340 -0.001 0.000 0.275 295 L C 1.176 177.784 176.870 -0.436 0.000 1.128 295 L CA 0.705 55.396 54.840 -0.249 0.000 0.875 295 L CB 0.158 41.999 42.059 -0.362 0.000 1.171 295 L HN 0.937 nan 8.230 nan 0.000 0.463 296 G N 3.102 111.739 108.800 -0.271 0.000 2.168 296 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.257 296 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.257 296 G C 0.940 175.843 174.900 0.004 0.000 0.997 296 G CA 0.304 45.363 45.100 -0.067 0.000 0.708 296 G HN 1.721 nan 8.290 nan 0.000 0.520 297 G N -3.124 105.658 108.800 -0.029 0.000 2.162 297 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.260 297 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.260 297 G C 0.980 175.888 174.900 0.013 0.000 0.976 297 G CA 1.458 46.568 45.100 0.018 0.000 0.655 297 G HN 1.598 nan 8.290 nan 0.000 0.533 298 V N -1.039 118.838 119.914 -0.063 0.000 3.102 298 V HA 0.232 4.352 4.120 -0.001 0.000 0.225 298 V C 1.421 177.451 176.094 -0.107 0.000 1.301 298 V CA 0.806 63.098 62.300 -0.014 0.000 1.308 298 V CB 0.509 32.421 31.823 0.148 0.000 1.129 298 V HN 0.253 nan 8.190 nan 0.000 0.502 299 V N 4.739 124.467 119.914 -0.310 0.000 2.508 299 V HA 0.267 4.386 4.120 -0.001 0.000 0.281 299 V C -1.795 174.088 176.094 -0.353 0.000 1.041 299 V CA -1.115 60.957 62.300 -0.380 0.000 1.016 299 V CB 0.682 32.252 31.823 -0.421 0.000 0.984 299 V HN 0.367 nan 8.190 nan 0.000 0.478 303 R N 0.999 121.518 120.500 0.032 0.000 2.512 303 R HA 0.872 5.212 4.340 -0.001 0.000 0.291 303 R C -1.258 175.004 176.300 -0.064 0.000 1.097 303 R CA 0.623 56.702 56.100 -0.035 0.000 0.940 303 R CB 1.587 31.835 30.300 -0.086 0.000 1.198 303 R HN 0.660 nan 8.270 nan 0.000 0.429 304 A N 3.054 125.849 122.820 -0.042 0.000 2.511 304 A HA 0.384 4.704 4.320 -0.001 0.000 0.293 304 A C -0.946 176.642 177.584 0.007 0.000 1.098 304 A CA -0.732 51.335 52.037 0.050 0.000 0.643 304 A CB 0.149 19.328 19.000 0.299 0.000 1.302 304 A HN 0.598 nan 8.150 nan 0.000 0.446 305 F N 0.287 120.307 119.950 0.117 0.000 2.317 305 F HA 0.199 4.725 4.527 -0.000 0.000 0.293 305 F C 2.195 177.863 175.800 -0.219 0.000 1.085 305 F CA 1.300 59.313 58.000 0.021 0.000 1.390 305 F CB 0.176 39.230 39.000 0.091 0.000 1.077 305 F HN 0.792 nan 8.300 nan 0.000 0.517 306 G N -0.757 108.015 108.800 -0.047 0.000 3.048 306 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.151 306 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.151 306 G C 0.272 174.834 174.900 -0.562 0.000 1.803 306 G CA 0.327 45.200 45.100 -0.379 0.000 1.047 306 G HN 0.122 nan 8.290 nan 0.000 0.513 307 S N -0.077 115.504 115.700 -0.198 0.000 3.230 307 S HA -0.194 4.275 4.470 -0.001 0.000 0.309 307 S C 0.707 175.291 174.600 -0.027 0.000 0.859 307 S CA 0.816 59.056 58.200 0.066 0.000 1.323 307 S CB -1.272 62.142 63.200 0.357 0.000 0.875 307 S HN 0.426 nan 8.310 nan 0.000 0.469 308 F N 0.826 120.851 119.950 0.125 0.000 2.604 308 F HA -0.037 4.490 4.527 -0.001 0.000 0.298 308 F C 2.001 177.795 175.800 -0.011 0.000 1.131 308 F CA 0.449 58.486 58.000 0.062 0.000 1.457 308 F CB -0.123 38.883 39.000 0.011 0.000 1.095 308 F HN 0.365 nan 8.300 nan 0.000 0.574 309 D N -0.324 120.101 120.400 0.042 0.000 2.371 309 D HA -0.120 4.520 4.640 -0.001 0.000 0.221 309 D C 0.946 176.870 176.300 -0.627 0.000 0.986 309 D CA 1.085 54.906 54.000 -0.298 0.000 0.899 309 D CB -0.182 40.353 40.800 -0.441 0.000 0.902 309 D HN 0.355 nan 8.370 nan 0.000 0.530 310 F N 0.521 120.499 119.950 0.047 0.000 2.729 310 F HA 0.255 4.781 4.527 -0.001 0.000 0.315 310 F C 0.924 176.737 175.800 0.023 0.000 1.102 310 F CA -0.398 57.611 58.000 0.016 0.000 1.204 310 F CB 0.642 39.638 39.000 -0.007 0.000 1.052 310 F HN -0.383 nan 8.300 nan 0.000 0.551 311 K N 1.269 121.765 120.400 0.160 0.000 2.168 311 K HA 0.371 4.691 4.320 -0.001 0.000 0.239 311 K C 0.084 176.747 176.600 0.105 0.000 0.999 311 K CA -1.066 55.309 56.287 0.147 0.000 0.900 311 K CB 1.301 33.927 32.500 0.209 0.000 1.111 311 K HN -0.003 nan 8.250 nan 0.000 0.452 312 K N 0.377 120.832 120.400 0.091 0.000 2.469 312 K HA 0.313 4.633 4.320 -0.001 0.000 0.274 312 K C 0.407 177.038 176.600 0.052 0.000 0.983 312 K CA -0.143 56.179 56.287 0.059 0.000 0.974 312 K CB 0.044 32.574 32.500 0.051 0.000 0.913 312 K HN 0.761 nan 8.250 nan 0.000 0.493 318 L N 2.488 123.701 121.223 -0.017 0.000 2.375 318 L HA 0.253 4.593 4.340 -0.001 0.000 0.271 318 L C 1.561 178.436 176.870 0.009 0.000 1.107 318 L CA -0.099 54.740 54.840 -0.002 0.000 0.806 318 L CB 0.766 42.829 42.059 0.008 0.000 1.146 318 L HN 0.509 nan 8.230 nan 0.000 0.447 319 Q N 0.577 120.384 119.800 0.011 0.000 2.354 319 Q HA 0.152 4.492 4.340 -0.001 0.000 0.203 319 Q C -0.172 175.841 176.000 0.021 0.000 0.933 319 Q CA 0.690 56.502 55.803 0.014 0.000 0.901 319 Q CB 0.416 29.160 28.738 0.011 0.000 1.007 319 Q HN 0.640 nan 8.270 nan 0.000 0.495 320 Q N -0.137 119.678 119.800 0.026 0.000 2.456 320 Q HA 0.264 4.603 4.340 -0.001 0.000 0.283 320 Q C -1.163 174.864 176.000 0.045 0.000 1.084 320 Q CA -0.649 55.173 55.803 0.033 0.000 0.801 320 Q CB 1.905 30.659 28.738 0.027 0.000 1.434 320 Q HN 0.029 nan 8.270 nan 0.000 0.419 321 D N 2.072 122.503 120.400 0.052 0.000 2.358 321 D HA 0.066 4.706 4.640 -0.001 0.000 0.258 321 D C 0.653 176.986 176.300 0.056 0.000 1.223 321 D CA 0.421 54.461 54.000 0.067 0.000 0.886 321 D CB 1.075 41.915 40.800 0.066 0.000 1.120 321 D HN 0.435 nan 8.370 nan 0.000 0.482 322 L N 2.320 123.586 121.223 0.071 0.000 2.127 322 L HA 0.028 4.368 4.340 -0.001 0.000 0.203 322 L C 0.940 177.822 176.870 0.021 0.000 1.080 322 L CA 0.626 55.486 54.840 0.033 0.000 0.768 322 L CB 0.100 42.186 42.059 0.044 0.000 0.924 322 L HN 0.141 nan 8.230 nan 0.000 0.444 323 V N 0.374 120.320 119.914 0.054 0.000 2.383 323 V HA 0.170 4.290 4.120 -0.001 0.000 0.275 323 V C 0.231 176.346 176.094 0.035 0.000 1.036 323 V CA -0.122 62.196 62.300 0.031 0.000 0.889 323 V CB 1.435 33.283 31.823 0.042 0.000 0.985 323 V HN 0.148 nan 8.190 nan 0.000 0.459 324 S N 3.769 119.478 115.700 0.016 0.000 2.585 324 S HA 0.654 5.124 4.470 -0.001 0.000 0.277 324 S C 0.823 175.386 174.600 -0.061 0.000 1.241 324 S CA 0.131 58.330 58.200 -0.001 0.000 1.041 324 S CB 1.656 64.861 63.200 0.007 0.000 0.987 324 S HN 0.918 nan 8.310 nan 0.000 0.512 325 A N 3.645 126.427 122.820 -0.064 0.000 2.390 325 A HA 0.372 4.692 4.320 -0.001 0.000 0.232 325 A C 0.235 177.705 177.584 -0.190 0.000 1.233 325 A CA -0.141 51.797 52.037 -0.165 0.000 0.907 325 A CB 0.078 19.050 19.000 -0.047 0.000 0.967 325 A HN 0.622 nan 8.150 nan 0.000 0.512 326 V N 4.134 123.973 119.914 -0.125 0.000 2.420 326 V HA 0.107 4.226 4.120 -0.001 0.000 0.274 326 V C -2.071 173.855 176.094 -0.279 0.000 1.003 326 V CA -0.888 61.330 62.300 -0.136 0.000 1.092 326 V CB 0.293 32.083 31.823 -0.055 0.000 1.002 326 V HN 0.366 nan 8.190 nan 0.000 0.473 327 P HA 0.122 nan 4.420 nan 0.000 0.276 327 P C -0.640 176.470 177.300 -0.317 0.000 1.253 327 P CA -0.276 62.394 63.100 -0.716 0.000 0.766 327 P CB 0.722 31.448 31.700 -1.622 0.000 0.845 328 D N 3.828 124.145 120.400 -0.138 0.000 2.339 328 D HA 0.099 4.739 4.640 -0.001 0.000 0.241 328 D C -0.220 176.087 176.300 0.012 0.000 1.183 328 D CA -0.464 53.529 54.000 -0.011 0.000 0.859 328 D CB 0.726 41.576 40.800 0.083 0.000 1.067 328 D HN -0.004 nan 8.370 nan 0.000 0.484 329 V N 3.064 122.994 119.914 0.027 0.000 2.583 329 V HA 0.313 4.433 4.120 -0.001 0.000 0.287 329 V C 0.889 177.070 176.094 0.145 0.000 1.051 329 V CA -0.119 62.238 62.300 0.095 0.000 1.010 329 V CB 1.280 33.162 31.823 0.099 0.000 0.988 329 V HN 0.684 nan 8.190 nan 0.000 0.478 330 T N 3.129 117.803 114.554 0.200 0.000 2.893 330 T HA 0.570 4.920 4.350 -0.001 0.000 0.293 330 T C -0.483 174.368 174.700 0.251 0.000 1.027 330 T CA -0.287 61.962 62.100 0.249 0.000 0.988 330 T CB 1.627 70.696 68.868 0.334 0.000 1.043 330 T HN 0.788 nan 8.240 nan 0.000 0.461 331 T N 3.457 118.094 114.554 0.140 0.000 2.848 331 T HA 0.744 5.094 4.350 -0.001 0.000 0.285 331 T C -1.416 173.266 174.700 -0.031 0.000 0.995 331 T CA -0.399 61.686 62.100 -0.024 0.000 0.970 331 T CB 0.563 69.294 68.868 -0.229 0.000 0.976 331 T HN 0.339 nan 8.240 nan 0.000 0.441 332 F N 2.295 122.201 119.950 -0.074 0.000 2.588 332 F HA 0.672 5.199 4.527 -0.001 0.000 0.310 332 F C -0.507 175.285 175.800 -0.013 0.000 1.082 332 F CA -1.795 56.177 58.000 -0.046 0.000 0.929 332 F CB 1.560 40.509 39.000 -0.084 0.000 1.254 332 F HN 0.633 nan 8.300 nan 0.000 0.455 333 F N 1.135 121.132 119.950 0.078 0.000 2.458 333 F HA 0.969 5.495 4.527 -0.001 0.000 0.330 333 F C -0.713 175.044 175.800 -0.071 0.000 1.082 333 F CA -1.084 56.887 58.000 -0.048 0.000 0.995 333 F CB 1.190 40.105 39.000 -0.142 0.000 1.170 333 F HN 0.582 nan 8.300 nan 0.000 0.478 334 A N 2.357 125.188 122.820 0.018 0.000 2.498 334 A HA 0.724 5.043 4.320 -0.001 0.000 0.298 334 A C -2.029 175.580 177.584 0.042 0.000 1.075 334 A CA -0.738 51.258 52.037 -0.069 0.000 0.714 334 A CB 0.789 19.808 19.000 0.031 0.000 1.299 334 A HN 0.770 nan 8.150 nan 0.000 0.407 335 Y N 0.372 120.792 120.300 0.201 0.000 2.403 335 Y HA 0.493 5.043 4.550 -0.001 0.000 0.323 335 Y C -2.140 173.891 175.900 0.218 0.000 1.226 335 Y CA -2.314 55.910 58.100 0.206 0.000 1.235 335 Y CB 0.562 39.120 38.460 0.164 0.000 1.248 335 Y HN 0.397 nan 8.280 nan 0.000 0.489 336 P HA 0.165 nan 4.420 nan 0.000 0.267 336 P C 0.522 177.920 177.300 0.163 0.000 1.205 336 P CA 1.503 64.791 63.100 0.314 0.000 0.765 336 P CB 0.578 32.439 31.700 0.269 0.000 0.828 337 G N 2.014 110.814 108.800 -0.001 0.000 2.253 337 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.209 337 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.209 337 G C 0.063 174.973 174.900 0.017 0.000 0.997 337 G CA -0.376 44.751 45.100 0.044 0.000 0.640 337 G HN 0.478 nan 8.290 nan 0.000 0.496 338 D N 1.325 121.723 120.400 -0.003 0.000 2.398 338 D HA 0.565 5.204 4.640 -0.001 0.000 0.247 338 D C -0.069 176.180 176.300 -0.084 0.000 1.227 338 D CA 0.322 54.324 54.000 0.002 0.000 0.980 338 D CB 0.682 41.500 40.800 0.031 0.000 1.106 338 D HN 0.389 nan 8.370 nan 0.000 0.493 339 D N -0.901 119.472 120.400 -0.045 0.000 2.756 339 D HA 0.456 5.096 4.640 -0.001 0.000 0.226 339 D C -0.579 175.681 176.300 -0.067 0.000 1.186 339 D CA -0.492 53.472 54.000 -0.061 0.000 0.845 339 D CB 1.882 42.689 40.800 0.012 0.000 1.610 339 D HN 0.132 nan 8.370 nan 0.000 0.465 340 I N 1.518 122.042 120.570 -0.077 0.000 2.354 340 I HA 0.410 4.579 4.170 -0.001 0.000 0.292 340 I C -0.845 175.273 176.117 0.002 0.000 0.989 340 I CA -0.991 60.292 61.300 -0.028 0.000 1.188 340 I CB 1.630 39.648 38.000 0.030 0.000 1.342 340 I HN 0.089 nan 8.210 nan 0.000 0.457 341 V N 7.111 127.043 119.914 0.030 0.000 2.444 341 V HA 0.880 4.999 4.120 -0.001 0.000 0.294 341 V C -0.516 175.688 176.094 0.183 0.000 1.022 341 V CA -0.046 62.303 62.300 0.082 0.000 0.850 341 V CB 1.417 33.270 31.823 0.050 0.000 0.992 341 V HN 0.816 nan 8.190 nan 0.000 0.426 342 A N 4.522 127.525 122.820 0.306 0.000 2.498 342 A HA 1.064 5.384 4.320 -0.001 0.000 0.298 342 A C -0.147 177.626 177.584 0.315 0.000 1.075 342 A CA -0.100 52.127 52.037 0.317 0.000 0.714 342 A CB 2.117 21.230 19.000 0.188 0.000 1.299 342 A HN 1.833 nan 8.150 nan 0.000 0.407 343 G N -0.544 108.482 108.800 0.377 0.000 2.576 343 G HA2 0.654 4.614 3.960 -0.001 0.000 0.290 343 G HA3 0.654 4.614 3.960 -0.001 0.000 0.290 343 G C -0.299 174.684 174.900 0.139 0.000 1.442 343 G CA 0.269 45.425 45.100 0.093 0.000 0.792 343 G HN 1.490 nan 8.290 nan 0.000 0.491 344 T N -1.520 113.037 114.554 0.005 0.000 2.766 344 T HA 0.486 4.836 4.350 -0.001 0.000 0.295 344 T C 1.988 176.730 174.700 0.069 0.000 1.024 344 T CA 0.914 63.044 62.100 0.051 0.000 1.018 344 T CB 1.245 70.127 68.868 0.025 0.000 1.002 344 T HN 1.694 nan 8.240 nan 0.000 0.532 345 A N 1.376 124.263 122.820 0.111 0.000 1.958 345 A HA 0.009 4.329 4.320 -0.001 0.000 0.221 345 A C 2.518 180.151 177.584 0.081 0.000 1.178 345 A CA 2.319 54.437 52.037 0.135 0.000 0.642 345 A CB -1.865 17.195 19.000 0.101 0.000 0.816 345 A HN 1.176 nan 8.150 nan 0.000 0.453 346 G N -0.541 108.265 108.800 0.010 0.000 2.476 346 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.218 346 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.218 346 G C 1.759 176.589 174.900 -0.117 0.000 1.164 346 G CA 1.596 46.669 45.100 -0.045 0.000 0.768 346 G HN 0.989 nan 8.290 nan 0.000 0.560 347 A N -0.126 122.541 122.820 -0.256 0.000 2.076 347 A HA 0.152 4.471 4.320 -0.001 0.000 0.220 347 A C 1.525 178.779 177.584 -0.549 0.000 1.160 347 A CA 0.977 52.710 52.037 -0.507 0.000 0.653 347 A CB -0.401 18.102 19.000 -0.829 0.000 0.801 347 A HN 0.420 nan 8.150 nan 0.000 0.455 348 F N -0.889 119.128 119.950 0.112 0.000 2.855 348 F HA 0.540 5.067 4.527 -0.000 0.000 0.317 348 F C 0.839 176.816 175.800 0.295 0.000 1.169 348 F CA -0.165 57.944 58.000 0.181 0.000 1.299 348 F CB 0.311 39.311 39.000 -0.000 0.000 0.962 348 F HN 0.196 nan 8.300 nan 0.000 0.506 349 A N -1.074 121.946 122.820 0.334 0.000 2.295 349 A HA 0.664 4.984 4.320 -0.001 0.000 0.318 349 A C -0.214 177.596 177.584 0.375 0.000 1.134 349 A CA -0.258 51.970 52.037 0.318 0.000 0.827 349 A CB 0.115 19.189 19.000 0.124 0.000 1.136 349 A HN 0.529 nan 8.150 nan 0.000 0.493 350 H N -1.592 117.563 119.070 0.141 0.000 2.984 350 H HA -0.137 4.419 4.556 -0.001 0.000 0.297 350 H C -1.429 173.824 175.328 -0.125 0.000 1.295 350 H CA 0.770 56.818 56.048 -0.000 0.000 1.158 350 H CB -2.460 27.249 29.762 -0.089 0.000 1.361 350 H HN 0.493 nan 8.280 nan 0.000 0.416 351 F N 1.031 121.091 119.950 0.183 0.000 2.460 351 F HA 0.288 4.815 4.527 -0.001 0.000 0.341 351 F C 1.673 177.535 175.800 0.104 0.000 1.130 351 F CA -1.010 57.077 58.000 0.143 0.000 0.962 351 F CB 1.015 40.118 39.000 0.172 0.000 1.171 351 F HN -0.036 nan 8.300 nan 0.000 0.436 352 R N 1.058 121.668 120.500 0.184 0.000 2.159 352 R HA -0.196 4.144 4.340 -0.001 0.000 0.249 352 R C 0.200 176.567 176.300 0.111 0.000 1.136 352 R CA 1.811 57.974 56.100 0.105 0.000 0.951 352 R CB -1.498 28.842 30.300 0.068 0.000 0.876 352 R HN 0.523 nan 8.270 nan 0.000 0.440 353 S N -1.296 114.499 115.700 0.158 0.000 2.542 353 S HA 0.363 4.832 4.470 -0.001 0.000 0.293 353 S C 0.356 175.075 174.600 0.198 0.000 1.089 353 S CA -0.844 57.417 58.200 0.102 0.000 0.961 353 S CB 1.654 64.890 63.200 0.061 0.000 1.062 353 S HN 0.385 nan 8.310 nan 0.000 0.483 354 H N 1.041 120.131 119.070 0.033 0.000 2.518 354 H HA -0.034 4.521 4.556 -0.001 0.000 0.289 354 H C 2.137 177.482 175.328 0.029 0.000 1.051 354 H CA 0.805 56.846 56.048 -0.012 0.000 1.280 354 H CB 0.095 29.801 29.762 -0.093 0.000 1.380 354 H HN 0.789 nan 8.280 nan 0.000 0.566 355 A N 0.982 123.895 122.820 0.155 0.000 1.929 355 A HA 0.026 4.346 4.320 -0.001 0.000 0.216 355 A C 2.500 180.129 177.584 0.076 0.000 1.176 355 A CA 0.963 53.063 52.037 0.105 0.000 0.628 355 A CB -0.488 18.556 19.000 0.073 0.000 0.816 355 A HN 0.421 nan 8.150 nan 0.000 0.444 356 A N -0.334 122.555 122.820 0.114 0.000 2.121 356 A HA 0.043 4.363 4.320 -0.001 0.000 0.218 356 A C 1.968 179.577 177.584 0.041 0.000 1.154 356 A CA 1.117 53.251 52.037 0.162 0.000 0.679 356 A CB -0.541 18.643 19.000 0.306 0.000 0.795 356 A HN 0.508 nan 8.150 nan 0.000 0.458 357 I N -0.708 119.737 120.570 -0.209 0.000 2.286 357 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 357 I C 2.913 178.827 176.117 -0.338 0.000 1.104 357 I CA 1.011 61.928 61.300 -0.639 0.000 1.397 357 I CB -0.232 37.437 38.000 -0.553 0.000 1.072 357 I HN 0.354 nan 8.210 nan 0.000 0.417 358 A N 0.600 123.289 122.820 -0.218 0.000 1.929 358 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 358 A C 2.498 180.025 177.584 -0.096 0.000 1.176 358 A CA 1.508 53.412 52.037 -0.222 0.000 0.628 358 A CB -0.688 18.168 19.000 -0.240 0.000 0.816 358 A HN 0.408 nan 8.150 nan 0.000 0.444 359 A N -0.177 122.625 122.820 -0.031 0.000 1.972 359 A HA 0.183 4.503 4.320 -0.001 0.000 0.219 359 A C 2.382 180.003 177.584 0.061 0.000 1.169 359 A CA 1.923 53.975 52.037 0.025 0.000 0.635 359 A CB -0.741 18.294 19.000 0.057 0.000 0.810 359 A HN 0.989 nan 8.150 nan 0.000 0.446 360 A N -0.674 122.196 122.820 0.083 0.000 2.016 360 A HA 0.170 4.489 4.320 -0.001 0.000 0.217 360 A C 1.991 179.653 177.584 0.130 0.000 1.162 360 A CA 1.092 53.228 52.037 0.166 0.000 0.662 360 A CB -0.365 18.842 19.000 0.345 0.000 0.812 360 A HN 0.470 nan 8.150 nan 0.000 0.450 361 I N -0.708 119.887 120.570 0.041 0.000 2.584 361 I HA -0.080 4.090 4.170 -0.001 0.000 0.255 361 I C 2.569 178.716 176.117 0.051 0.000 1.145 361 I CA 0.812 62.138 61.300 0.042 0.000 1.462 361 I CB -0.041 37.933 38.000 -0.044 0.000 1.102 361 I HN 0.307 nan 8.210 nan 0.000 0.433 362 A N 0.338 123.169 122.820 0.019 0.000 2.206 362 A HA -0.018 4.302 4.320 -0.001 0.000 0.211 362 A C 2.109 179.721 177.584 0.046 0.000 1.158 362 A CA 0.751 52.799 52.037 0.019 0.000 0.761 362 A CB -0.168 18.830 19.000 -0.004 0.000 0.801 362 A HN 0.312 nan 8.150 nan 0.000 0.473 363 L N -2.162 119.109 121.223 0.080 0.000 2.286 363 L HA 0.213 4.553 4.340 -0.001 0.000 0.203 363 L C 0.690 177.609 176.870 0.082 0.000 1.068 363 L CA 0.739 55.626 54.840 0.079 0.000 0.811 363 L CB -0.922 41.197 42.059 0.101 0.000 0.989 363 L HN 0.436 nan 8.230 nan 0.000 0.467 364 Y N 1.722 122.037 120.300 0.024 0.000 2.578 364 Y HA 0.006 4.556 4.550 -0.000 0.000 0.339 364 Y C -1.270 174.633 175.900 0.005 0.000 1.231 364 Y CA -0.946 57.165 58.100 0.018 0.000 1.461 364 Y CB 0.340 38.815 38.460 0.025 0.000 1.323 364 Y HN 0.047 nan 8.280 nan 0.000 0.590 365 P HA -0.159 nan 4.420 nan 0.000 0.208 365 P C -0.190 177.077 177.300 -0.055 0.000 1.203 365 P CA 1.684 64.635 63.100 -0.249 0.000 0.920 365 P CB 0.019 31.497 31.700 -0.370 0.000 0.769 366 V N -0.319 119.603 119.914 0.013 0.000 6.029 366 V HA -0.180 3.939 4.120 -0.001 0.000 0.242 366 V C 0.333 176.406 176.094 -0.035 0.000 0.637 366 V CA 0.477 62.820 62.300 0.072 0.000 0.603 366 V CB -1.904 30.003 31.823 0.140 0.000 0.423 366 V HN 0.486 nan 8.190 nan 0.000 0.520 367 S N 4.188 119.825 115.700 -0.105 0.000 2.686 367 S HA 0.707 5.177 4.470 -0.001 0.000 0.270 367 S C -0.995 173.418 174.600 -0.311 0.000 1.194 367 S CA -0.527 57.535 58.200 -0.230 0.000 0.990 367 S CB 1.627 64.723 63.200 -0.173 0.000 1.029 367 S HN 0.403 nan 8.310 nan 0.000 0.560 368 P HA -0.056 nan 4.420 nan 0.000 0.215 368 P C 0.547 177.763 177.300 -0.140 0.000 1.157 368 P CA 1.352 64.252 63.100 -0.334 0.000 0.874 368 P CB -0.093 31.438 31.700 -0.282 0.000 0.790 369 E N -1.683 118.446 120.200 -0.119 0.000 2.494 369 E HA 0.003 4.353 4.350 -0.001 0.000 0.193 369 E C 0.751 177.319 176.600 -0.054 0.000 1.074 369 E CA 0.804 57.163 56.400 -0.069 0.000 0.867 369 E CB -0.732 28.933 29.700 -0.058 0.000 0.924 369 E HN 0.358 nan 8.360 nan 0.000 0.502 370 T N -4.176 110.342 114.554 -0.060 0.000 3.209 370 T HA 0.169 4.519 4.350 -0.001 0.000 0.295 370 T C 1.498 176.193 174.700 -0.008 0.000 0.977 370 T CA -0.252 61.832 62.100 -0.025 0.000 0.922 370 T CB -0.080 68.774 68.868 -0.022 0.000 1.152 370 T HN -0.074 nan 8.240 nan 0.000 0.527 371 V N 1.826 121.719 119.914 -0.034 0.000 2.252 371 V HA -0.186 3.933 4.120 -0.001 0.000 0.249 371 V C 2.485 178.553 176.094 -0.044 0.000 1.056 371 V CA 2.114 64.388 62.300 -0.042 0.000 1.022 371 V CB -0.872 30.914 31.823 -0.063 0.000 0.641 371 V HN 0.522 nan 8.190 nan 0.000 0.445 372 L N 1.350 122.551 121.223 -0.037 0.000 2.012 372 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 372 L C 2.087 178.947 176.870 -0.016 0.000 1.073 372 L CA 2.436 57.256 54.840 -0.032 0.000 0.748 372 L CB -1.235 40.812 42.059 -0.020 0.000 0.891 372 L HN 0.418 nan 8.230 nan 0.000 0.431 373 D N 0.374 120.780 120.400 0.010 0.000 2.158 373 D HA -0.206 4.434 4.640 -0.001 0.000 0.197 373 D C 2.177 178.511 176.300 0.057 0.000 0.995 373 D CA 1.617 55.641 54.000 0.041 0.000 0.846 373 D CB -0.550 40.288 40.800 0.063 0.000 0.941 373 D HN 0.556 nan 8.370 nan 0.000 0.456 374 A N 0.973 123.835 122.820 0.071 0.000 1.873 374 A HA 0.091 4.411 4.320 -0.001 0.000 0.215 374 A C 2.337 179.841 177.584 -0.134 0.000 1.186 374 A CA 2.065 54.115 52.037 0.022 0.000 0.616 374 A CB -0.952 18.111 19.000 0.104 0.000 0.823 374 A HN 0.240 nan 8.150 nan 0.000 0.442 375 A N -0.127 122.638 122.820 -0.092 0.000 1.883 375 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 375 A C 2.145 179.671 177.584 -0.096 0.000 1.186 375 A CA 1.960 53.935 52.037 -0.103 0.000 0.624 375 A CB -0.496 18.451 19.000 -0.088 0.000 0.822 375 A HN 0.518 nan 8.150 nan 0.000 0.444 376 K N -0.244 120.115 120.400 -0.068 0.000 2.097 376 K HA 0.064 4.384 4.320 -0.001 0.000 0.205 376 K C 1.372 177.924 176.600 -0.080 0.000 1.050 376 K CA 0.499 56.752 56.287 -0.056 0.000 0.938 376 K CB -0.477 32.008 32.500 -0.025 0.000 0.718 376 K HN 0.532 nan 8.250 nan 0.000 0.442 380 V N 2.669 122.542 119.914 -0.067 0.000 2.231 380 V HA -0.290 3.830 4.120 -0.001 0.000 0.250 380 V C 1.966 178.032 176.094 -0.048 0.000 1.058 380 V CA 3.223 65.495 62.300 -0.047 0.000 1.022 380 V CB -0.892 30.912 31.823 -0.033 0.000 0.640 380 V HN 0.960 nan 8.190 nan 0.000 0.445 381 N N 0.734 119.402 118.700 -0.053 0.000 2.449 381 N HA 0.185 4.924 4.740 -0.001 0.000 0.191 381 N C 1.092 176.562 175.510 -0.067 0.000 1.161 381 N CA 0.831 53.853 53.050 -0.046 0.000 0.863 381 N CB -0.053 38.419 38.487 -0.025 0.000 0.980 381 N HN 0.431 nan 8.380 nan 0.000 0.458 382 A N 0.950 123.722 122.820 -0.079 0.000 2.081 382 A HA 0.045 4.365 4.320 -0.001 0.000 0.214 382 A C 1.773 179.285 177.584 -0.121 0.000 1.158 382 A CA 0.402 52.378 52.037 -0.101 0.000 0.724 382 A CB -0.001 18.931 19.000 -0.113 0.000 0.826 382 A HN 0.244 nan 8.150 nan 0.000 0.463 383 K N -0.806 119.540 120.400 -0.089 0.000 2.379 383 K HA 0.119 4.439 4.320 -0.001 0.000 0.194 383 K C 1.912 178.478 176.600 -0.057 0.000 1.031 383 K CA -0.159 56.082 56.287 -0.077 0.000 1.037 383 K CB 0.171 32.638 32.500 -0.055 0.000 0.824 383 K HN 0.122 nan 8.250 nan 0.000 0.516 384 R N 2.223 122.691 120.500 -0.053 0.000 2.073 384 R HA 0.043 4.383 4.340 -0.001 0.000 0.229 384 R C 0.391 176.676 176.300 -0.025 0.000 1.120 384 R CA 1.008 57.087 56.100 -0.034 0.000 0.967 384 R CB 0.124 30.405 30.300 -0.031 0.000 0.862 384 R HN 0.120 nan 8.270 nan 0.000 0.436 385 R N 1.496 121.972 120.500 -0.041 0.000 2.441 385 R HA 0.193 4.533 4.340 -0.001 0.000 0.284 385 R C -0.182 176.115 176.300 -0.005 0.000 1.070 385 R CA -0.106 56.009 56.100 0.025 0.000 1.047 385 R CB 0.745 31.043 30.300 -0.003 0.000 1.016 385 R HN -0.062 nan 8.270 nan 0.000 0.477 386 K N 2.638 123.100 120.400 0.104 0.000 2.281 386 K HA 0.340 4.660 4.320 -0.001 0.000 0.272 386 K C -1.030 175.540 176.600 -0.052 0.000 1.048 386 K CA -0.527 55.768 56.287 0.014 0.000 0.898 386 K CB 1.402 33.935 32.500 0.055 0.000 1.128 386 K HN 0.316 nan 8.250 nan 0.000 0.460 387 V N 0.466 120.263 119.914 -0.195 0.000 2.671 387 V HA 0.198 4.318 4.120 -0.001 0.000 0.292 387 V C -0.718 175.309 176.094 -0.112 0.000 1.115 387 V CA -1.031 61.155 62.300 -0.190 0.000 0.918 387 V CB 1.469 33.050 31.823 -0.403 0.000 1.036 387 V HN 0.735 nan 8.190 nan 0.000 0.445 388 T N 2.325 116.850 114.554 -0.048 0.000 3.250 388 T HA 0.496 4.846 4.350 -0.001 0.000 0.391 388 T C -0.331 174.361 174.700 -0.012 0.000 1.502 388 T CA -0.563 61.515 62.100 -0.035 0.000 1.320 388 T CB 1.180 70.034 68.868 -0.023 0.000 1.102 388 T HN 0.675 nan 8.240 nan 0.000 0.610 389 K N 1.743 122.133 120.400 -0.017 0.000 2.288 389 K HA 0.494 4.814 4.320 -0.001 0.000 0.234 389 K C -0.085 176.517 176.600 0.003 0.000 1.037 389 K CA -0.947 55.345 56.287 0.008 0.000 0.914 389 K CB 0.958 33.461 32.500 0.005 0.000 1.197 389 K HN 0.361 nan 8.250 nan 0.000 0.471 390 N N 0.243 118.956 118.700 0.021 0.000 2.444 390 N HA 0.231 4.971 4.740 -0.001 0.000 0.255 390 N C -0.788 174.716 175.510 -0.010 0.000 1.255 390 N CA 0.185 53.244 53.050 0.015 0.000 0.933 390 N CB 0.496 39.007 38.487 0.039 0.000 1.143 390 N HN 0.296 nan 8.380 nan 0.000 0.453 391 I N 0.177 120.734 120.570 -0.021 0.000 2.534 391 I HA 0.308 4.477 4.170 -0.001 0.000 0.288 391 I C -0.907 175.185 176.117 -0.042 0.000 1.077 391 I CA -0.483 60.785 61.300 -0.054 0.000 1.051 391 I CB 1.727 39.682 38.000 -0.076 0.000 1.234 391 I HN 0.378 nan 8.210 nan 0.000 0.425 392 S N 2.966 118.633 115.700 -0.054 0.000 2.548 392 S HA 0.736 5.206 4.470 -0.001 0.000 0.276 392 S C -0.478 174.094 174.600 -0.047 0.000 1.129 392 S CA -0.702 57.484 58.200 -0.023 0.000 0.931 392 S CB 2.324 65.531 63.200 0.011 0.000 1.068 392 S HN 0.751 nan 8.310 nan 0.000 0.480 393 T N -0.203 114.344 114.554 -0.011 0.000 2.901 393 T HA 0.867 5.217 4.350 -0.001 0.000 0.293 393 T C -1.256 173.523 174.700 0.131 0.000 1.084 393 T CA -0.814 61.286 62.100 0.000 0.000 1.008 393 T CB 1.683 70.505 68.868 -0.076 0.000 1.170 393 T HN 0.518 nan 8.240 nan 0.000 0.509 394 F N 0.887 120.815 119.950 -0.037 0.000 2.615 394 F HA 0.686 5.213 4.527 -0.001 0.000 0.312 394 F C -2.180 173.600 175.800 -0.033 0.000 1.119 394 F CA -0.674 57.309 58.000 -0.027 0.000 0.979 394 F CB 1.690 40.675 39.000 -0.024 0.000 1.266 394 F HN 0.660 nan 8.300 nan 0.000 0.444 395 V N 5.736 125.092 119.914 -0.931 0.000 2.841 395 V HA 0.664 4.784 4.120 -0.001 0.000 0.310 395 V C -1.157 174.393 176.094 -0.907 0.000 1.090 395 V CA -0.857 61.038 62.300 -0.675 0.000 0.930 395 V CB 2.308 33.952 31.823 -0.298 0.000 1.014 395 V HN 0.806 nan 8.190 nan 0.000 0.425 396 R N 2.074 122.245 120.500 -0.547 0.000 2.531 396 R HA 0.427 4.766 4.340 -0.001 0.000 0.293 396 R C -1.461 174.735 176.300 -0.174 0.000 1.124 396 R CA -0.686 55.194 56.100 -0.367 0.000 0.945 396 R CB 1.163 31.259 30.300 -0.340 0.000 1.195 396 R HN 0.985 nan 8.270 nan 0.000 0.433 397 H N 4.903 123.866 119.070 -0.177 0.000 2.668 397 H HA 0.278 4.834 4.556 -0.001 0.000 0.303 397 H C -0.672 174.563 175.328 -0.155 0.000 1.074 397 H CA -0.126 55.846 56.048 -0.128 0.000 1.406 397 H CB 0.721 30.430 29.762 -0.088 0.000 1.442 397 H HN 0.459 nan 8.280 nan 0.000 0.482 398 L N 8.483 129.267 121.223 -0.731 0.000 2.313 398 L HA 0.277 4.617 4.340 -0.001 0.000 0.282 398 L C -2.097 174.438 176.870 -0.558 0.000 1.092 398 L CA -1.962 52.462 54.840 -0.693 0.000 0.831 398 L CB 0.870 42.521 42.059 -0.681 0.000 1.159 398 L HN 0.623 nan 8.230 nan 0.000 0.442 399 P HA 0.096 nan 4.420 nan 0.000 0.278 399 P C 0.185 177.566 177.300 0.135 0.000 1.238 399 P CA -0.429 62.671 63.100 -0.000 0.000 0.794 399 P CB 0.894 32.593 31.700 -0.002 0.000 0.955 400 E N 0.375 120.634 120.200 0.098 0.000 2.106 400 E HA -0.042 4.308 4.350 -0.001 0.000 0.192 400 E C 0.676 177.285 176.600 0.014 0.000 0.984 400 E CA 1.362 57.813 56.400 0.085 0.000 0.806 400 E CB -0.006 29.736 29.700 0.069 0.000 0.750 400 E HN 0.613 nan 8.360 nan 0.000 0.458 401 S N -1.135 114.550 115.700 -0.025 0.000 2.688 401 S HA 0.554 5.023 4.470 -0.001 0.000 0.275 401 S C -0.396 174.137 174.600 -0.112 0.000 1.175 401 S CA -1.050 57.091 58.200 -0.098 0.000 0.818 401 S CB 2.039 65.204 63.200 -0.059 0.000 1.157 401 S HN -0.085 nan 8.310 nan 0.000 0.482 402 R N 0.180 120.595 120.500 -0.142 0.000 2.594 402 R HA 0.558 4.897 4.340 -0.001 0.000 0.272 402 R C -0.277 175.968 176.300 -0.091 0.000 1.074 402 R CA -0.050 55.969 56.100 -0.136 0.000 1.105 402 R CB 0.877 31.099 30.300 -0.130 0.000 1.008 402 R HN 0.700 nan 8.270 nan 0.000 0.472 403 T N 0.677 115.173 114.554 -0.097 0.000 2.848 403 T HA 0.257 4.606 4.350 -0.001 0.000 0.285 403 T C 0.317 174.984 174.700 -0.054 0.000 0.995 403 T CA -0.800 61.263 62.100 -0.062 0.000 0.970 403 T CB 1.188 70.025 68.868 -0.053 0.000 0.976 403 T HN 0.377 nan 8.240 nan 0.000 0.441 404 R N 2.549 123.033 120.500 -0.027 0.000 2.319 404 R HA 0.361 4.700 4.340 -0.001 0.000 0.204 404 R C 0.750 177.056 176.300 0.010 0.000 0.954 404 R CA 0.005 56.101 56.100 -0.006 0.000 1.066 404 R CB -0.598 29.702 30.300 0.000 0.000 0.991 404 R HN 0.559 nan 8.270 nan 0.000 0.486 405 S N 0.291 115.992 115.700 0.003 0.000 2.608 405 S HA 0.283 4.753 4.470 -0.001 0.000 0.261 405 S C -0.203 174.423 174.600 0.042 0.000 1.314 405 S CA -0.202 58.007 58.200 0.014 0.000 0.992 405 S CB 0.990 64.193 63.200 0.004 0.000 0.935 405 S HN 0.175 nan 8.310 nan 0.000 0.564 406 Q N 0.416 120.245 119.800 0.049 0.000 2.320 406 Q HA 0.616 4.955 4.340 -0.001 0.000 0.272 406 Q C -1.022 175.007 176.000 0.048 0.000 1.023 406 Q CA -0.569 55.283 55.803 0.082 0.000 0.855 406 Q CB 2.494 31.282 28.738 0.082 0.000 1.367 406 Q HN 0.602 nan 8.270 nan 0.000 0.406 410 E N 0.320 120.522 120.200 0.004 0.000 2.210 410 E HA 0.800 5.150 4.350 -0.001 0.000 0.266 410 E C -0.591 176.018 176.600 0.015 0.000 0.883 410 E CA -0.470 55.946 56.400 0.026 0.000 0.761 410 E CB 1.984 31.718 29.700 0.056 0.000 1.156 410 E HN 0.784 nan 8.360 nan 0.000 0.412 411 G N 0.995 109.804 108.800 0.015 0.000 2.798 411 G HA2 0.551 4.511 3.960 -0.001 0.000 0.286 411 G HA3 0.551 4.511 3.960 -0.001 0.000 0.286 411 G C -1.272 173.649 174.900 0.035 0.000 1.389 411 G CA -0.455 44.652 45.100 0.012 0.000 0.894 411 G HN 0.372 nan 8.290 nan 0.000 0.488 412 T N -1.513 113.073 114.554 0.052 0.000 2.916 412 T HA 0.629 4.979 4.350 -0.001 0.000 0.298 412 T C -0.671 174.055 174.700 0.044 0.000 1.031 412 T CA -0.236 61.897 62.100 0.055 0.000 0.993 412 T CB 1.258 70.172 68.868 0.078 0.000 1.045 412 T HN 1.063 nan 8.240 nan 0.000 0.454 413 S N 2.395 118.113 115.700 0.029 0.000 4.368 413 S HA 0.472 4.942 4.470 -0.001 0.000 0.068 413 S C 0.046 174.652 174.600 0.010 0.000 0.860 413 S CA -0.170 58.041 58.200 0.019 0.000 0.853 413 S CB -0.822 62.389 63.200 0.017 0.000 0.797 413 S HN 1.789 nan 8.310 nan 0.000 0.762 414 G N 1.346 110.153 108.800 0.011 0.000 2.549 414 G HA2 0.037 3.997 3.960 -0.001 0.000 0.404 414 G HA3 0.037 3.997 3.960 -0.001 0.000 0.404 414 G C -1.162 173.747 174.900 0.015 0.000 1.292 414 G CA -0.504 44.600 45.100 0.007 0.000 0.935 414 G HN 0.466 nan 8.290 nan 0.000 0.512 415 E N 0.587 120.796 120.200 0.016 0.000 2.210 415 E HA 0.465 4.815 4.350 -0.001 0.000 0.266 415 E C -0.347 176.266 176.600 0.022 0.000 0.883 415 E CA -0.877 55.537 56.400 0.023 0.000 0.761 415 E CB 1.009 30.724 29.700 0.026 0.000 1.156 415 E HN 0.660 nan 8.360 nan 0.000 0.412 416 N N 2.043 120.757 118.700 0.023 0.000 2.354 416 N HA 0.430 5.170 4.740 -0.001 0.000 0.287 416 N C -0.761 174.764 175.510 0.025 0.000 1.016 416 N CA -0.798 52.263 53.050 0.020 0.000 0.871 416 N CB 2.108 40.601 38.487 0.009 0.000 1.299 416 N HN 0.396 nan 8.380 nan 0.000 0.482 417 G N 0.591 109.411 108.800 0.033 0.000 2.478 417 G HA2 0.393 4.353 3.960 -0.001 0.000 0.317 417 G HA3 0.393 4.353 3.960 -0.001 0.000 0.317 417 G C -0.957 173.964 174.900 0.035 0.000 1.259 417 G CA -0.421 44.703 45.100 0.038 0.000 0.933 417 G HN 0.717 nan 8.290 nan 0.000 0.478 418 E N 1.551 121.766 120.200 0.025 0.000 2.199 418 E HA 0.576 4.925 4.350 -0.001 0.000 0.269 418 E C -0.739 175.886 176.600 0.041 0.000 0.899 418 E CA -0.633 55.781 56.400 0.022 0.000 0.772 418 E CB 1.691 31.394 29.700 0.005 0.000 1.155 418 E HN 0.382 nan 8.360 nan 0.000 0.408 419 E N 2.971 123.210 120.200 0.065 0.000 2.260 419 E HA 0.239 4.589 4.350 -0.001 0.000 0.266 419 E C -1.623 175.056 176.600 0.131 0.000 0.887 419 E CA -0.751 55.712 56.400 0.105 0.000 0.777 419 E CB 1.470 31.254 29.700 0.141 0.000 1.205 419 E HN 0.446 nan 8.360 nan 0.000 0.414 420 D N 4.152 124.631 120.400 0.131 0.000 2.412 420 D HA 0.138 4.778 4.640 -0.001 0.000 0.276 420 D C -0.632 175.770 176.300 0.169 0.000 1.196 420 D CA -0.494 53.572 54.000 0.110 0.000 0.905 420 D CB 0.041 40.871 40.800 0.050 0.000 1.081 420 D HN 0.374 nan 8.370 nan 0.000 0.502 421 F N 1.460 121.423 119.950 0.021 0.000 2.468 421 F HA 0.297 4.824 4.527 -0.000 0.000 0.250 421 F C 1.416 177.227 175.800 0.018 0.000 0.990 421 F CA 0.831 58.841 58.000 0.017 0.000 1.043 421 F CB -0.378 38.633 39.000 0.019 0.000 1.184 421 F HN 0.084 nan 8.300 nan 0.000 0.690 422 S N -0.771 114.137 115.700 -1.320 0.000 2.619 422 S HA 0.368 4.838 4.470 -0.001 0.000 0.238 422 S C 0.828 175.129 174.600 -0.499 0.000 1.068 422 S CA 0.400 58.182 58.200 -0.697 0.000 0.926 422 S CB 0.710 63.628 63.200 -0.469 0.000 0.864 422 S HN 0.473 nan 8.310 nan 0.000 0.493 423 I N 2.263 122.489 120.570 -0.573 0.000 4.051 423 I HA 0.238 4.408 4.170 -0.001 0.000 0.333 423 I C -1.988 174.020 176.117 -0.181 0.000 1.399 423 I CA -0.265 60.881 61.300 -0.257 0.000 1.087 423 I CB 0.676 38.585 38.000 -0.152 0.000 1.625 423 I HN 0.265 nan 8.210 nan 0.000 0.617 424 D N 0.419 120.688 120.400 -0.217 0.000 2.947 424 D HA 0.436 5.076 4.640 -0.001 0.000 0.224 424 D C -0.888 175.415 176.300 0.005 0.000 1.230 424 D CA -0.724 53.239 54.000 -0.061 0.000 0.871 424 D CB 1.187 42.043 40.800 0.094 0.000 1.671 424 D HN -0.184 nan 8.370 nan 0.000 0.507 425 R N 1.503 122.007 120.500 0.008 0.000 2.371 425 R HA 0.663 5.003 4.340 -0.001 0.000 0.312 425 R C -0.527 175.763 176.300 -0.018 0.000 0.980 425 R CA -0.660 55.453 56.100 0.021 0.000 0.867 425 R CB 0.553 30.870 30.300 0.028 0.000 1.163 425 R HN 0.771 nan 8.270 nan 0.000 0.492 426 T N -0.611 113.944 114.554 0.002 0.000 2.864 426 T HA 0.716 5.066 4.350 -0.001 0.000 0.289 426 T C -0.505 174.145 174.700 -0.084 0.000 1.082 426 T CA -0.884 61.149 62.100 -0.112 0.000 1.009 426 T CB 2.480 71.363 68.868 0.025 0.000 1.234 426 T HN 0.600 nan 8.240 nan 0.000 0.526 427 N N -1.583 117.000 118.700 -0.196 0.000 3.340 427 N HA 0.521 5.261 4.740 -0.001 0.000 0.234 427 N C -1.204 174.268 175.510 -0.064 0.000 1.196 427 N CA -0.761 52.247 53.050 -0.071 0.000 0.958 427 N CB 1.237 39.686 38.487 -0.065 0.000 1.608 427 N HN 1.115 nan 8.380 nan 0.000 0.515 428 E N -0.550 119.689 120.200 0.064 0.000 2.359 428 E HA 0.939 5.289 4.350 -0.001 0.000 0.266 428 E C -0.934 175.694 176.600 0.046 0.000 0.920 428 E CA -0.404 56.060 56.400 0.108 0.000 0.788 428 E CB 1.734 31.555 29.700 0.202 0.000 1.279 428 E HN 1.242 nan 8.360 nan 0.000 0.438 429 L N -0.098 121.144 121.223 0.031 0.000 2.505 429 L HA 0.987 5.327 4.340 -0.001 0.000 0.259 429 L C -0.038 176.832 176.870 0.001 0.000 0.952 429 L CA -0.252 54.593 54.840 0.007 0.000 0.840 429 L CB 1.417 43.466 42.059 -0.017 0.000 1.358 429 L HN 1.401 nan 8.230 nan 0.000 0.409 430 T N -0.833 113.722 114.554 0.002 0.000 3.109 430 T HA 0.784 5.134 4.350 -0.001 0.000 0.311 430 T C -0.150 174.547 174.700 -0.004 0.000 1.011 430 T CA 0.349 62.448 62.100 -0.002 0.000 1.026 430 T CB 0.880 69.755 68.868 0.012 0.000 1.047 430 T HN 2.311 nan 8.240 nan 0.000 0.448 431 Q N 1.660 121.451 119.800 -0.014 0.000 2.316 431 Q HA 0.899 5.238 4.340 -0.001 0.000 0.215 431 Q C 0.550 176.547 176.000 -0.005 0.000 1.020 431 Q CA -0.492 55.304 55.803 -0.012 0.000 0.970 431 Q CB 0.276 29.001 28.738 -0.023 0.000 1.187 431 Q HN 1.529 nan 8.270 nan 0.000 0.546 432 A N 0.000 122.818 122.820 -0.003 0.000 2.254 432 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 432 A CA 0.000 52.038 52.037 0.002 0.000 0.836 432 A CB 0.000 19.003 19.000 0.004 0.000 0.831 432 A HN 0.000 nan 8.150 nan 0.000 0.486