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 2ah0_1_B DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVGG T 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 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.304 176.300 0.007 0.000 0.893 73 R CA 0.000 56.103 56.100 0.006 0.000 0.921 73 R CB 0.000 30.302 30.300 0.004 0.000 0.687 74 E N 1.071 121.276 120.200 0.008 0.000 2.212 74 E HA 0.550 4.903 4.350 0.005 0.000 0.270 74 E C -1.021 175.588 176.600 0.015 0.000 0.956 74 E CA -0.813 55.593 56.400 0.011 0.000 0.825 74 E CB 2.864 32.569 29.700 0.008 0.000 1.167 74 E HN -0.114 nan 8.360 nan 0.000 0.400 75 V N 2.726 122.652 119.914 0.021 0.000 2.577 75 V HA 0.156 4.279 4.120 0.005 0.000 0.303 75 V C -0.750 175.367 176.094 0.038 0.000 1.042 75 V CA -0.887 61.429 62.300 0.026 0.000 0.872 75 V CB 1.682 33.521 31.823 0.026 0.000 0.998 75 V HN 0.507 nan 8.190 nan 0.000 0.423 76 L N 5.891 127.138 121.223 0.039 0.000 2.410 76 L HA 0.612 4.955 4.340 0.005 0.000 0.273 76 L C 0.452 177.366 176.870 0.072 0.000 1.152 76 L CA 1.025 55.897 54.840 0.053 0.000 0.855 76 L CB 0.933 43.017 42.059 0.042 0.000 1.129 76 L HN 0.949 nan 8.230 nan 0.000 0.463 77 T N 1.915 116.545 114.554 0.127 0.000 2.900 77 T HA 0.880 5.233 4.350 0.005 0.000 0.295 77 T C 0.012 174.816 174.700 0.173 0.000 1.044 77 T CA -0.259 61.924 62.100 0.137 0.000 0.995 77 T CB 1.533 70.504 68.868 0.171 0.000 1.072 77 T HN 0.796 nan 8.240 nan 0.000 0.473 78 G N -0.816 107.990 108.800 0.010 0.000 2.971 78 G HA2 0.614 4.577 3.960 0.005 0.000 0.235 78 G HA3 0.614 4.577 3.960 0.005 0.000 0.235 78 G C 0.849 175.551 174.900 -0.331 0.000 1.351 78 G CA -0.553 44.526 45.100 -0.034 0.000 1.039 78 G HN 2.000 nan 8.290 nan 0.000 0.563 79 G N -1.600 107.087 108.800 -0.189 0.000 2.143 79 G HA2 -0.216 3.747 3.960 0.005 0.000 0.249 79 G HA3 -0.216 3.747 3.960 0.005 0.000 0.249 79 G C 0.329 175.095 174.900 -0.224 0.000 0.981 79 G CA 0.475 45.459 45.100 -0.195 0.000 0.665 79 G HN 0.792 nan 8.290 nan 0.000 0.528 80 H N 0.454 119.543 119.070 0.031 0.000 2.505 80 H HA 0.561 5.120 4.556 0.005 0.000 0.351 80 H C 0.493 175.838 175.328 0.029 0.000 1.151 80 H CA 0.409 56.472 56.048 0.025 0.000 1.339 80 H CB 1.398 31.172 29.762 0.020 0.000 1.483 80 H HN 0.203 nan 8.280 nan 0.000 0.558 81 S N 0.601 116.393 115.700 0.154 0.000 2.652 81 S HA 0.151 4.624 4.470 0.005 0.000 0.270 81 S C 0.313 174.955 174.600 0.070 0.000 1.243 81 S CA -0.888 57.367 58.200 0.092 0.000 0.999 81 S CB 1.290 64.528 63.200 0.062 0.000 0.973 81 S HN 0.301 nan 8.310 nan 0.000 0.544 82 V N 3.112 123.051 119.914 0.042 0.000 2.720 82 V HA -0.041 4.082 4.120 0.005 0.000 0.307 82 V C 1.648 177.732 176.094 -0.016 0.000 1.071 82 V CA 0.795 63.095 62.300 -0.000 0.000 1.199 82 V CB 0.727 32.540 31.823 -0.016 0.000 0.900 82 V HN 1.136 nan 8.190 nan 0.000 0.494 83 S N 3.254 118.932 115.700 -0.036 0.000 2.461 83 S HA 0.156 4.629 4.470 0.005 0.000 0.228 83 S C 0.796 175.368 174.600 -0.047 0.000 1.005 83 S CA 0.410 58.586 58.200 -0.039 0.000 0.942 83 S CB 0.047 63.218 63.200 -0.048 0.000 0.776 83 S HN 1.100 nan 8.310 nan 0.000 0.514 84 A N 2.798 125.581 122.820 -0.062 0.000 2.312 84 A HA 0.765 5.088 4.320 0.005 0.000 0.328 84 A C -2.558 174.984 177.584 -0.070 0.000 1.158 84 A CA -2.252 49.744 52.037 -0.070 0.000 0.821 84 A CB 0.612 19.559 19.000 -0.088 0.000 1.170 84 A HN 0.321 nan 8.150 nan 0.000 0.490 85 P HA 0.110 nan 4.420 nan 0.000 0.272 85 P C 0.165 177.406 177.300 -0.098 0.000 1.240 85 P CA -0.073 62.986 63.100 -0.068 0.000 0.791 85 P CB 0.629 32.301 31.700 -0.047 0.000 0.978 86 Q N 0.548 120.255 119.800 -0.155 0.000 2.152 86 Q HA -0.202 4.141 4.340 0.005 0.000 0.206 86 Q C 1.782 177.702 176.000 -0.134 0.000 0.985 86 Q CA 1.595 57.198 55.803 -0.333 0.000 0.863 86 Q CB -0.152 28.256 28.738 -0.551 0.000 0.904 86 Q HN 0.613 nan 8.270 nan 0.000 0.422 87 E N 0.305 120.497 120.200 -0.012 0.000 2.409 87 E HA -0.153 4.200 4.350 0.005 0.000 0.198 87 E C 0.631 177.359 176.600 0.214 0.000 1.024 87 E CA 0.809 57.278 56.400 0.116 0.000 0.861 87 E CB -0.095 29.657 29.700 0.086 0.000 0.788 87 E HN 0.298 nan 8.360 nan 0.000 0.521 88 N N 0.585 119.332 118.700 0.079 0.000 2.353 88 N HA 0.066 4.809 4.740 0.005 0.000 0.185 88 N C -0.051 175.532 175.510 0.122 0.000 1.098 88 N CA 0.108 53.141 53.050 -0.028 0.000 0.872 88 N CB 0.328 38.718 38.487 -0.161 0.000 0.970 88 N HN 0.143 nan 8.380 nan 0.000 0.467 89 R N 0.710 121.302 120.500 0.153 0.000 2.404 89 R HA 0.531 4.875 4.340 0.005 0.000 0.291 89 R C 0.102 176.422 176.300 0.033 0.000 1.025 89 R CA -0.476 55.631 56.100 0.012 0.000 0.991 89 R CB 1.479 31.714 30.300 -0.109 0.000 1.053 89 R HN 0.114 nan 8.270 nan 0.000 0.479 90 I N -1.717 118.727 120.570 -0.211 0.000 2.934 90 I HA 0.504 4.678 4.170 0.005 0.000 0.306 90 I C -1.384 174.416 176.117 -0.529 0.000 1.110 90 I CA -1.306 59.825 61.300 -0.283 0.000 1.019 90 I CB 2.058 39.905 38.000 -0.254 0.000 1.227 90 I HN 0.442 nan 8.210 nan 0.000 0.434 91 Y N 3.103 123.408 120.300 0.009 0.000 2.332 91 Y HA 0.575 5.128 4.550 0.005 0.000 0.326 91 Y C -0.516 175.391 175.900 0.011 0.000 0.978 91 Y CA -0.931 57.184 58.100 0.024 0.000 1.205 91 Y CB 2.129 40.592 38.460 0.005 0.000 1.131 91 Y HN 0.276 nan 8.280 nan 0.000 0.462 92 V N 5.282 125.289 119.914 0.156 0.000 2.333 92 V HA 0.206 4.329 4.120 0.005 0.000 0.274 92 V C 0.013 176.129 176.094 0.037 0.000 1.028 92 V CA -0.703 61.654 62.300 0.096 0.000 0.851 92 V CB 1.024 32.937 31.823 0.150 0.000 1.000 92 V HN 0.711 nan 8.190 nan 0.000 0.456 93 M N 4.949 124.540 119.600 -0.016 0.000 2.264 93 M HA 0.310 4.793 4.480 0.005 0.000 0.340 93 M C -0.341 175.877 176.300 -0.137 0.000 1.420 93 M CA -0.005 55.245 55.300 -0.083 0.000 1.254 93 M CB 0.042 32.587 32.600 -0.092 0.000 1.575 93 M HN 0.567 nan 8.290 nan 0.000 0.452 94 D N 2.398 122.679 120.400 -0.199 0.000 2.347 94 D HA 0.177 4.820 4.640 0.005 0.000 0.235 94 D C 0.818 177.023 176.300 -0.159 0.000 1.149 94 D CA 0.148 54.033 54.000 -0.192 0.000 0.850 94 D CB 1.079 41.691 40.800 -0.313 0.000 1.061 94 D HN 0.758 nan 8.370 nan 0.000 0.487 95 S N 2.171 117.793 115.700 -0.130 0.000 2.423 95 S HA -0.121 4.353 4.470 0.005 0.000 0.231 95 S C 1.128 175.694 174.600 -0.057 0.000 1.014 95 S CA 0.427 58.561 58.200 -0.109 0.000 0.965 95 S CB -0.404 62.746 63.200 -0.084 0.000 0.785 95 S HN 0.508 nan 8.310 nan 0.000 0.495 96 V N 1.705 121.606 119.914 -0.021 0.000 5.691 96 V HA -0.237 3.886 4.120 0.005 0.000 0.288 96 V C 0.815 176.928 176.094 0.030 0.000 0.615 96 V CA 0.964 63.278 62.300 0.024 0.000 0.619 96 V CB -3.012 28.832 31.823 0.034 0.000 0.296 96 V HN 0.605 nan 8.190 nan 0.000 0.834 97 F N 0.594 120.476 119.950 -0.113 0.000 2.154 97 F HA -0.220 4.302 4.527 -0.009 0.000 0.301 97 F C 2.107 177.822 175.800 -0.141 0.000 1.087 97 F CA 2.523 60.447 58.000 -0.127 0.000 1.274 97 F CB 0.050 38.976 39.000 -0.124 0.000 1.009 97 F HN 0.338 nan 8.300 nan 0.000 0.485 98 M N -1.025 118.517 119.600 -0.097 0.000 2.279 98 M HA -0.157 4.326 4.480 0.005 0.000 0.264 98 M C 0.159 175.975 176.300 -0.808 0.000 1.062 98 M CA 1.564 56.642 55.300 -0.369 0.000 1.099 98 M CB -0.941 31.487 32.600 -0.287 0.000 1.394 98 M HN 0.136 nan 8.290 nan 0.000 0.426 99 H N -0.625 118.403 119.070 -0.070 0.000 2.597 99 H HA 0.180 4.741 4.556 0.008 0.000 0.225 99 H C 0.655 175.947 175.328 -0.059 0.000 1.422 99 H CA -0.421 55.595 56.048 -0.053 0.000 1.335 99 H CB 0.229 29.981 29.762 -0.017 0.000 1.783 99 H HN 0.089 nan 8.280 nan 0.000 0.513 100 L N 2.027 123.198 121.223 -0.088 0.000 2.353 100 L HA -0.098 4.245 4.340 0.005 0.000 0.220 100 L C 2.271 179.127 176.870 -0.025 0.000 1.133 100 L CA 1.843 56.594 54.840 -0.149 0.000 0.798 100 L CB -0.346 41.499 42.059 -0.357 0.000 0.922 100 L HN 0.446 nan 8.230 nan 0.000 0.445 101 T N -4.240 110.415 114.554 0.169 0.000 3.113 101 T HA -0.095 4.258 4.350 0.005 0.000 0.263 101 T C 1.231 175.999 174.700 0.113 0.000 1.143 101 T CA 0.805 63.041 62.100 0.226 0.000 1.090 101 T CB -0.283 68.707 68.868 0.204 0.000 0.922 101 T HN 0.496 nan 8.240 nan 0.000 0.521 102 E N 1.887 122.131 120.200 0.074 0.000 2.989 102 E HA 0.222 4.575 4.350 0.005 0.000 0.207 102 E C -0.081 176.528 176.600 0.015 0.000 0.989 102 E CA -0.368 56.064 56.400 0.053 0.000 1.186 102 E CB 0.466 30.203 29.700 0.062 0.000 1.141 102 E HN 0.632 nan 8.360 nan 0.000 0.454 103 S N 1.288 116.969 115.700 -0.032 0.000 2.569 103 S HA 0.205 4.678 4.470 0.005 0.000 0.274 103 S C 0.234 174.784 174.600 -0.083 0.000 1.353 103 S CA -0.385 57.766 58.200 -0.081 0.000 1.023 103 S CB 1.042 64.161 63.200 -0.134 0.000 0.876 103 S HN 0.398 nan 8.310 nan 0.000 0.540 104 R N -0.313 120.105 120.500 -0.136 0.000 2.728 104 R HA 0.499 4.842 4.340 0.005 0.000 0.274 104 R C -2.214 173.958 176.300 -0.214 0.000 1.030 104 R CA -0.918 55.096 56.100 -0.143 0.000 0.876 104 R CB 0.439 30.699 30.300 -0.067 0.000 1.259 104 R HN 0.497 nan 8.270 nan 0.000 0.468 105 V N 2.278 122.103 119.914 -0.148 0.000 2.394 105 V HA 0.364 4.487 4.120 0.005 0.000 0.282 105 V C -0.362 175.754 176.094 0.036 0.000 1.031 105 V CA -0.717 61.536 62.300 -0.077 0.000 0.881 105 V CB 0.956 32.763 31.823 -0.027 0.000 0.982 105 V HN 0.560 nan 8.190 nan 0.000 0.451 106 H N 3.058 122.189 119.070 0.102 0.000 2.517 106 H HA 0.520 5.080 4.556 0.007 0.000 0.317 106 H C -0.418 174.873 175.328 -0.062 0.000 1.080 106 H CA -0.695 55.403 56.048 0.084 0.000 1.301 106 H CB 1.842 31.822 29.762 0.364 0.000 1.425 106 H HN 0.403 nan 8.280 nan 0.000 0.471 107 V N 5.575 125.320 119.914 -0.282 0.000 2.370 107 V HA 0.226 4.349 4.120 0.005 0.000 0.279 107 V C -0.474 175.263 176.094 -0.594 0.000 1.029 107 V CA -0.584 61.474 62.300 -0.405 0.000 0.870 107 V CB 0.096 31.703 31.823 -0.359 0.000 0.984 107 V HN 0.606 nan 8.190 nan 0.000 0.451 108 Y N 1.528 121.644 120.300 -0.308 0.000 2.562 108 Y HA 0.454 5.007 4.550 0.005 0.000 0.343 108 Y C 0.175 175.979 175.900 -0.160 0.000 1.025 108 Y CA -0.866 57.121 58.100 -0.187 0.000 1.082 108 Y CB 1.821 40.236 38.460 -0.076 0.000 1.264 108 Y HN 0.554 nan 8.280 nan 0.000 0.478 109 D N 1.475 121.913 120.400 0.062 0.000 2.313 109 D HA 0.009 4.653 4.640 0.005 0.000 0.239 109 D C 0.287 176.598 176.300 0.018 0.000 1.142 109 D CA -0.260 53.730 54.000 -0.017 0.000 0.847 109 D CB 0.663 41.421 40.800 -0.069 0.000 1.082 109 D HN 0.616 nan 8.370 nan 0.000 0.480 110 Y N 1.824 122.139 120.300 0.025 0.000 2.509 110 Y HA -0.049 4.504 4.550 0.006 0.000 0.293 110 Y C 1.930 177.847 175.900 0.029 0.000 1.133 110 Y CA 1.213 59.322 58.100 0.015 0.000 1.283 110 Y CB -0.667 37.803 38.460 0.018 0.000 1.001 110 Y HN 0.289 nan 8.280 nan 0.000 0.555 111 T N -1.637 112.609 114.554 -0.514 0.000 3.023 111 T HA -0.061 4.292 4.350 0.005 0.000 0.266 111 T C 1.007 175.634 174.700 -0.123 0.000 1.093 111 T CA 1.064 62.958 62.100 -0.345 0.000 1.129 111 T CB -0.437 68.189 68.868 -0.404 0.000 0.899 111 T HN 0.618 nan 8.240 nan 0.000 0.491 112 N N -0.414 118.236 118.700 -0.084 0.000 2.036 112 N HA 0.244 4.987 4.740 0.005 0.000 0.228 112 N C 1.303 176.821 175.510 0.014 0.000 1.368 112 N CA 0.335 53.367 53.050 -0.031 0.000 0.846 112 N CB -0.028 38.436 38.487 -0.038 0.000 1.145 112 N HN 0.509 nan 8.380 nan 0.000 0.502 113 G N 0.789 109.616 108.800 0.045 0.000 2.162 113 G HA2 -0.368 3.595 3.960 0.005 0.000 0.260 113 G HA3 -0.368 3.595 3.960 0.005 0.000 0.260 113 G C -0.159 174.889 174.900 0.245 0.000 0.976 113 G CA 0.522 45.686 45.100 0.107 0.000 0.655 113 G HN 0.652 nan 8.290 nan 0.000 0.533 114 K N -0.047 120.452 120.400 0.165 0.000 2.350 114 K HA 0.442 4.765 4.320 0.005 0.000 0.279 114 K C -0.022 176.634 176.600 0.093 0.000 1.027 114 K CA -0.835 55.529 56.287 0.129 0.000 0.969 114 K CB 0.120 32.636 32.500 0.028 0.000 0.954 114 K HN 0.078 nan 8.250 nan 0.000 0.474 115 F N 5.723 125.555 119.950 -0.197 0.000 2.467 115 F HA 0.099 4.628 4.527 0.004 0.000 0.362 115 F C 0.410 176.002 175.800 -0.347 0.000 1.090 115 F CA 0.017 57.650 58.000 -0.611 0.000 1.202 115 F CB 0.459 39.139 39.000 -0.533 0.000 1.113 115 F HN 0.521 nan 8.300 nan 0.000 0.541 116 L N 4.890 125.614 121.223 -0.832 0.000 2.575 116 L HA 0.477 4.820 4.340 0.005 0.000 0.228 116 L C 0.987 177.558 176.870 -0.498 0.000 1.075 116 L CA 0.396 54.948 54.840 -0.480 0.000 0.867 116 L CB -0.144 41.702 42.059 -0.355 0.000 1.097 116 L HN 0.862 nan 8.230 nan 0.000 0.485 117 G N 0.519 108.743 108.800 -0.961 0.000 2.343 117 G HA2 0.351 4.314 3.960 0.005 0.000 0.289 117 G HA3 0.351 4.314 3.960 0.005 0.000 0.289 117 G C -1.546 173.055 174.900 -0.498 0.000 1.295 117 G CA -0.313 44.482 45.100 -0.508 0.000 0.869 117 G HN -0.036 nan 8.290 nan 0.000 0.522 118 M N -1.798 117.747 119.600 -0.091 0.000 2.603 118 M HA 0.781 5.264 4.480 0.005 0.000 0.275 118 M C -1.729 174.565 176.300 -0.010 0.000 1.226 118 M CA -1.098 54.224 55.300 0.037 0.000 0.870 118 M CB 2.193 34.971 32.600 0.297 0.000 1.716 118 M HN 0.673 nan 8.290 nan 0.000 0.482 119 V N 2.111 121.958 119.914 -0.112 0.000 2.443 119 V HA 0.574 4.697 4.120 0.005 0.000 0.293 119 V C -2.313 173.597 176.094 -0.307 0.000 1.021 119 V CA -1.363 60.688 62.300 -0.414 0.000 0.848 119 V CB 1.879 33.275 31.823 -0.712 0.000 0.998 119 V HN 0.709 nan 8.190 nan 0.000 0.424 120 P HA 0.212 nan 4.420 nan 0.000 0.276 120 P C 0.210 177.473 177.300 -0.061 0.000 1.230 120 P CA 0.063 63.136 63.100 -0.044 0.000 0.776 120 P CB 1.040 32.799 31.700 0.097 0.000 0.888 121 T N -0.783 113.741 114.554 -0.050 0.000 3.393 121 T HA 0.537 4.890 4.350 0.005 0.000 0.298 121 T C 0.717 175.369 174.700 -0.079 0.000 1.004 121 T CA 0.273 62.337 62.100 -0.060 0.000 0.956 121 T CB -0.433 68.372 68.868 -0.104 0.000 1.182 121 T HN 0.603 nan 8.240 nan 0.000 0.497 122 A N 1.886 124.684 122.820 -0.038 0.000 5.584 122 A HA -0.165 4.159 4.320 0.005 0.000 0.303 122 A C -0.034 177.542 177.584 -0.013 0.000 1.923 122 A CA 0.801 52.805 52.037 -0.056 0.000 0.717 122 A CB -1.744 17.059 19.000 -0.328 0.000 1.281 122 A HN 1.140 nan 8.150 nan 0.000 0.379 123 F N 2.312 122.165 119.950 -0.161 0.000 2.444 123 F HA 0.489 5.010 4.527 -0.010 0.000 0.360 123 F C 0.968 176.732 175.800 -0.060 0.000 1.106 123 F CA 0.550 58.501 58.000 -0.083 0.000 1.170 123 F CB -0.057 38.913 39.000 -0.051 0.000 1.113 123 F HN 1.013 nan 8.300 nan 0.000 0.521 124 N N 3.699 122.014 118.700 -0.642 0.000 2.688 124 N HA -0.186 4.557 4.740 0.005 0.000 0.258 124 N C -0.165 175.257 175.510 -0.147 0.000 1.016 124 N CA 0.751 53.510 53.050 -0.484 0.000 0.747 124 N CB -0.906 37.153 38.487 -0.714 0.000 0.895 124 N HN 1.002 nan 8.380 nan 0.000 0.543 125 G N 0.758 109.476 108.800 -0.136 0.000 2.544 125 G HA2 0.266 4.230 3.960 0.005 0.000 0.242 125 G HA3 0.266 4.230 3.960 0.005 0.000 0.242 125 G C -0.428 174.442 174.900 -0.051 0.000 1.247 125 G CA -0.247 44.809 45.100 -0.073 0.000 0.840 125 G HN 0.614 nan 8.290 nan 0.000 0.578 126 H N -0.917 118.027 119.070 -0.210 0.000 2.731 126 H HA 0.647 5.203 4.556 0.001 0.000 0.368 126 H C -0.962 174.323 175.328 -0.071 0.000 1.168 126 H CA -0.672 55.279 56.048 -0.162 0.000 1.181 126 H CB 2.644 32.242 29.762 -0.273 0.000 1.743 126 H HN 0.417 nan 8.280 nan 0.000 0.547 127 V N 1.931 122.007 119.914 0.270 0.000 3.012 127 V HA 0.298 4.422 4.120 0.005 0.000 0.307 127 V C -1.624 174.661 176.094 0.318 0.000 1.166 127 V CA -0.422 62.055 62.300 0.296 0.000 0.974 127 V CB 2.394 34.251 31.823 0.056 0.000 1.040 127 V HN 0.985 nan 8.190 nan 0.000 0.428 128 Q N 3.866 123.793 119.800 0.211 0.000 2.534 128 Q HA 0.796 5.139 4.340 0.005 0.000 0.290 128 Q C -2.086 173.786 176.000 -0.213 0.000 0.991 128 Q CA -0.941 54.843 55.803 -0.031 0.000 0.783 128 Q CB 2.423 31.093 28.738 -0.114 0.000 1.470 128 Q HN 0.491 nan 8.270 nan 0.000 0.406 129 V N 1.698 121.420 119.914 -0.321 0.000 2.532 129 V HA 0.384 4.507 4.120 0.005 0.000 0.295 129 V C 0.258 176.067 176.094 -0.476 0.000 1.041 129 V CA -0.489 61.516 62.300 -0.492 0.000 0.926 129 V CB 1.480 32.964 31.823 -0.565 0.000 0.992 129 V HN 0.920 nan 8.190 nan 0.000 0.457 130 S N 3.263 118.548 115.700 -0.692 0.000 2.563 130 S HA 0.026 4.499 4.470 0.005 0.000 0.284 130 S C 0.993 175.459 174.600 -0.223 0.000 1.331 130 S CA -0.280 57.614 58.200 -0.510 0.000 1.047 130 S CB 0.207 63.092 63.200 -0.524 0.000 0.859 130 S HN 0.698 nan 8.310 nan 0.000 0.514 131 N N 2.339 120.982 118.700 -0.094 0.000 2.192 131 N HA -0.145 4.598 4.740 0.005 0.000 0.188 131 N C 1.136 176.621 175.510 -0.042 0.000 1.013 131 N CA 1.673 54.692 53.050 -0.053 0.000 0.863 131 N CB -0.617 37.863 38.487 -0.011 0.000 0.990 131 N HN 0.952 nan 8.380 nan 0.000 0.430 132 D N -1.020 119.356 120.400 -0.039 0.000 2.363 132 D HA 0.068 4.711 4.640 0.005 0.000 0.226 132 D C 1.212 177.516 176.300 0.007 0.000 1.020 132 D CA 0.759 54.752 54.000 -0.010 0.000 0.892 132 D CB -0.515 40.284 40.800 -0.002 0.000 0.900 132 D HN 0.231 nan 8.370 nan 0.000 0.531 133 G N 0.506 109.281 108.800 -0.040 0.000 2.162 133 G HA2 -0.396 3.567 3.960 0.005 0.000 0.260 133 G HA3 -0.396 3.567 3.960 0.005 0.000 0.260 133 G C 1.078 176.057 174.900 0.132 0.000 0.976 133 G CA 0.628 45.751 45.100 0.038 0.000 0.655 133 G HN 0.479 nan 8.290 nan 0.000 0.533 134 K N -0.798 119.614 120.400 0.020 0.000 2.211 134 K HA 0.120 4.443 4.320 0.005 0.000 0.201 134 K C 0.824 177.429 176.600 0.008 0.000 1.052 134 K CA 0.675 56.986 56.287 0.040 0.000 0.973 134 K CB 0.109 32.620 32.500 0.018 0.000 0.766 134 K HN 0.173 nan 8.250 nan 0.000 0.466 135 K N 0.822 121.153 120.400 -0.115 0.000 2.385 135 K HA 0.424 4.747 4.320 0.005 0.000 0.248 135 K C -0.582 175.821 176.600 -0.329 0.000 0.955 135 K CA -0.582 55.615 56.287 -0.150 0.000 0.816 135 K CB 2.210 34.634 32.500 -0.126 0.000 1.250 135 K HN -0.081 nan 8.250 nan 0.000 0.434 136 I N 2.260 122.738 120.570 -0.154 0.000 2.359 136 I HA 0.311 4.484 4.170 0.005 0.000 0.294 136 I C -0.513 175.624 176.117 0.033 0.000 0.987 136 I CA -0.840 60.337 61.300 -0.204 0.000 1.225 136 I CB 0.729 38.647 38.000 -0.136 0.000 1.366 136 I HN 0.362 nan 8.210 nan 0.000 0.466 137 Y N 4.022 124.370 120.300 0.079 0.000 2.328 137 Y HA 0.437 4.990 4.550 0.005 0.000 0.337 137 Y C 0.770 176.878 175.900 0.348 0.000 1.008 137 Y CA -0.968 57.270 58.100 0.230 0.000 1.129 137 Y CB 1.843 40.395 38.460 0.153 0.000 1.185 137 Y HN 0.513 nan 8.280 nan 0.000 0.476 138 T N 1.253 116.108 114.554 0.501 0.000 2.942 138 T HA 0.683 5.036 4.350 0.005 0.000 0.289 138 T C -0.720 174.039 174.700 0.098 0.000 1.044 138 T CA -1.037 61.224 62.100 0.268 0.000 1.023 138 T CB 2.216 71.149 68.868 0.109 0.000 1.123 138 T HN 0.698 nan 8.240 nan 0.000 0.512 139 M N 1.939 121.364 119.600 -0.291 0.000 2.327 139 M HA 0.598 5.082 4.480 0.005 0.000 0.298 139 M C -1.179 174.989 176.300 -0.220 0.000 1.065 139 M CA -0.151 54.908 55.300 -0.401 0.000 0.916 139 M CB 1.970 33.933 32.600 -1.062 0.000 1.630 139 M HN 1.037 nan 8.290 nan 0.000 0.442 140 T N 1.554 116.032 114.554 -0.126 0.000 2.711 140 T HA 0.624 4.977 4.350 0.005 0.000 0.302 140 T C -1.554 173.061 174.700 -0.142 0.000 1.373 140 T CA -0.307 61.710 62.100 -0.139 0.000 1.000 140 T CB 2.204 70.950 68.868 -0.203 0.000 1.483 140 T HN 0.692 nan 8.240 nan 0.000 0.499 141 T N 2.048 116.501 114.554 -0.168 0.000 2.848 141 T HA 0.693 5.046 4.350 0.005 0.000 0.285 141 T C -1.593 172.921 174.700 -0.309 0.000 0.995 141 T CA -0.233 61.780 62.100 -0.144 0.000 0.970 141 T CB 0.568 69.450 68.868 0.022 0.000 0.976 141 T HN 0.435 nan 8.240 nan 0.000 0.441 142 Y N 1.518 121.768 120.300 -0.083 0.000 2.528 142 Y HA 0.551 5.107 4.550 0.009 0.000 0.335 142 Y C 0.884 176.624 175.900 -0.267 0.000 1.093 142 Y CA -1.010 57.048 58.100 -0.069 0.000 1.134 142 Y CB 1.502 39.938 38.460 -0.040 0.000 1.253 142 Y HN 0.573 nan 8.280 nan 0.000 0.478 143 H N 0.190 119.339 119.070 0.132 0.000 2.747 143 H HA 0.206 4.763 4.556 0.001 0.000 0.371 143 H C -0.003 175.358 175.328 0.055 0.000 1.161 143 H CA -0.640 55.441 56.048 0.055 0.000 1.167 143 H CB 2.137 31.892 29.762 -0.012 0.000 1.732 143 H HN 0.798 nan 8.280 nan 0.000 0.544 144 E N 0.747 121.033 120.200 0.143 0.000 2.130 144 E HA -0.148 4.205 4.350 0.005 0.000 0.196 144 E C 0.564 177.203 176.600 0.066 0.000 0.998 144 E CA 1.029 57.472 56.400 0.072 0.000 0.806 144 E CB 0.326 30.052 29.700 0.042 0.000 0.738 144 E HN 0.216 nan 8.360 nan 0.000 0.459 145 R N -0.384 120.160 120.500 0.074 0.000 2.690 145 R HA 0.281 4.625 4.340 0.005 0.000 0.419 145 R C 0.728 177.047 176.300 0.033 0.000 1.090 145 R CA -0.129 55.996 56.100 0.041 0.000 1.064 145 R CB 0.108 30.417 30.300 0.015 0.000 1.391 145 R HN 0.209 nan 8.270 nan 0.000 0.586 146 I N -0.777 119.841 120.570 0.080 0.000 4.701 146 I HA -0.469 3.704 4.170 0.005 0.000 0.046 146 I C 1.355 177.411 176.117 -0.102 0.000 0.626 146 I CA 2.497 63.828 61.300 0.052 0.000 0.723 146 I CB -1.469 36.554 38.000 0.039 0.000 0.675 146 I HN 0.243 nan 8.210 nan 0.000 0.157 147 T N 0.392 114.872 114.554 -0.124 0.000 3.086 147 T HA 0.356 4.709 4.350 0.005 0.000 0.250 147 T C 0.379 174.951 174.700 -0.213 0.000 1.074 147 T CA 0.282 62.258 62.100 -0.207 0.000 0.988 147 T CB -0.063 68.728 68.868 -0.127 0.000 0.988 147 T HN 0.747 nan 8.240 nan 0.000 0.530 148 R N -0.755 119.652 120.500 -0.155 0.000 2.766 148 R HA 0.676 5.019 4.340 0.005 0.000 0.270 148 R C -0.095 176.190 176.300 -0.026 0.000 1.035 148 R CA -0.608 55.427 56.100 -0.108 0.000 0.911 148 R CB 0.475 30.738 30.300 -0.061 0.000 1.243 148 R HN 0.361 nan 8.270 nan 0.000 0.460 149 G N 0.888 109.694 108.800 0.011 0.000 2.710 149 G HA2 -0.186 3.777 3.960 0.005 0.000 0.668 149 G HA3 -0.186 3.777 3.960 0.005 0.000 0.668 149 G C -1.211 173.768 174.900 0.132 0.000 1.320 149 G CA -0.233 44.902 45.100 0.059 0.000 0.860 149 G HN 0.772 nan 8.290 nan 0.000 0.538 150 K N 0.047 120.502 120.400 0.091 0.000 2.401 150 K HA 0.310 4.634 4.320 0.005 0.000 0.278 150 K C 0.929 177.561 176.600 0.053 0.000 1.018 150 K CA -0.253 56.077 56.287 0.073 0.000 0.981 150 K CB 0.367 32.883 32.500 0.025 0.000 0.933 150 K HN 0.666 nan 8.250 nan 0.000 0.477 151 R N 1.879 122.368 120.500 -0.019 0.000 2.390 151 R HA 0.124 4.468 4.340 0.005 0.000 0.291 151 R C -1.136 175.060 176.300 -0.174 0.000 1.070 151 R CA -0.130 55.782 56.100 -0.313 0.000 1.014 151 R CB 0.845 30.995 30.300 -0.251 0.000 1.007 151 R HN 0.486 nan 8.270 nan 0.000 0.466 152 S N 3.541 119.142 115.700 -0.164 0.000 2.707 152 S HA 0.200 4.674 4.470 0.005 0.000 0.312 152 S C -1.507 173.091 174.600 -0.003 0.000 1.116 152 S CA -0.913 57.264 58.200 -0.039 0.000 1.078 152 S CB 1.357 64.576 63.200 0.031 0.000 0.997 152 S HN 0.574 nan 8.310 nan 0.000 0.477 153 D N 2.639 123.018 120.400 -0.036 0.000 2.256 153 D HA 0.510 5.153 4.640 0.005 0.000 0.250 153 D C 0.061 176.373 176.300 0.021 0.000 1.093 153 D CA -0.099 53.887 54.000 -0.024 0.000 0.882 153 D CB 1.466 42.230 40.800 -0.061 0.000 1.185 153 D HN 0.379 nan 8.370 nan 0.000 0.437 154 V N -0.813 119.137 119.914 0.060 0.000 3.114 154 V HA 0.654 4.778 4.120 0.005 0.000 0.308 154 V C -0.649 175.509 176.094 0.106 0.000 1.168 154 V CA -0.939 61.430 62.300 0.116 0.000 1.015 154 V CB 1.873 33.834 31.823 0.229 0.000 1.050 154 V HN 0.185 nan 8.190 nan 0.000 0.433 155 V N 2.247 122.250 119.914 0.149 0.000 2.472 155 V HA 0.545 4.668 4.120 0.005 0.000 0.290 155 V C 0.015 176.276 176.094 0.279 0.000 1.037 155 V CA -0.255 62.166 62.300 0.202 0.000 0.908 155 V CB 1.437 33.386 31.823 0.209 0.000 0.985 155 V HN 1.046 nan 8.190 nan 0.000 0.454 156 E N 2.881 123.316 120.200 0.392 0.000 2.195 156 E HA 0.583 4.936 4.350 0.005 0.000 0.271 156 E C -1.423 175.497 176.600 0.533 0.000 0.923 156 E CA -0.738 55.972 56.400 0.516 0.000 0.790 156 E CB 2.603 32.799 29.700 0.827 0.000 1.155 156 E HN 0.405 nan 8.360 nan 0.000 0.402 157 V N 2.754 122.850 119.914 0.303 0.000 2.370 157 V HA 0.310 4.434 4.120 0.005 0.000 0.283 157 V C -0.998 175.155 176.094 0.098 0.000 1.023 157 V CA -0.700 61.778 62.300 0.297 0.000 0.857 157 V CB 0.244 32.156 31.823 0.148 0.000 0.985 157 V HN 0.596 nan 8.190 nan 0.000 0.443 158 W N 1.849 123.193 121.300 0.073 0.000 2.666 158 W HA 0.477 5.141 4.660 0.005 0.000 0.334 158 W C -0.074 176.453 176.519 0.012 0.000 1.051 158 W CA -0.896 56.478 57.345 0.047 0.000 1.224 158 W CB 1.175 30.699 29.460 0.106 0.000 1.405 158 W HN 0.555 nan 8.180 nan 0.000 0.513 159 D N 1.213 121.726 120.400 0.188 0.000 2.383 159 D HA 0.326 4.969 4.640 0.005 0.000 0.252 159 D C 1.071 177.484 176.300 0.189 0.000 1.166 159 D CA 0.447 54.528 54.000 0.135 0.000 0.879 159 D CB 1.533 42.381 40.800 0.081 0.000 1.164 159 D HN 0.428 nan 8.370 nan 0.000 0.462 160 A N 3.707 126.618 122.820 0.152 0.000 1.969 160 A HA -0.141 4.183 4.320 0.005 0.000 0.218 160 A C 1.655 179.352 177.584 0.188 0.000 1.169 160 A CA 1.194 53.350 52.037 0.198 0.000 0.635 160 A CB -0.138 19.024 19.000 0.270 0.000 0.810 160 A HN 0.643 nan 8.150 nan 0.000 0.445 161 D N -0.692 119.788 120.400 0.133 0.000 2.240 161 D HA -0.000 4.643 4.640 0.005 0.000 0.206 161 D C 1.630 177.987 176.300 0.097 0.000 0.963 161 D CA 0.776 54.831 54.000 0.093 0.000 0.863 161 D CB -0.024 40.812 40.800 0.059 0.000 0.973 161 D HN 0.175 nan 8.370 nan 0.000 0.501 162 K N 0.335 120.801 120.400 0.110 0.000 2.379 162 K HA 0.184 4.507 4.320 0.005 0.000 0.194 162 K C 0.660 177.361 176.600 0.169 0.000 1.031 162 K CA -0.151 56.204 56.287 0.113 0.000 1.037 162 K CB 0.551 33.101 32.500 0.083 0.000 0.824 162 K HN 0.160 nan 8.250 nan 0.000 0.516 163 L N 2.473 123.832 121.223 0.226 0.000 3.660 163 L HA -0.219 4.124 4.340 0.005 0.000 0.440 163 L C -0.313 176.875 176.870 0.530 0.000 1.262 163 L CA 0.755 55.804 54.840 0.348 0.000 0.837 163 L CB -2.295 39.900 42.059 0.227 0.000 1.689 163 L HN 0.213 nan 8.230 nan 0.000 0.890 164 T N -3.154 111.647 114.554 0.413 0.000 2.887 164 T HA 0.586 4.939 4.350 0.005 0.000 0.288 164 T C -0.459 174.087 174.700 -0.258 0.000 1.021 164 T CA -0.786 61.411 62.100 0.161 0.000 1.000 164 T CB 2.321 71.219 68.868 0.050 0.000 1.034 164 T HN 0.146 nan 8.240 nan 0.000 0.467 165 F N 1.686 121.009 119.950 -1.046 0.000 2.495 165 F HA 0.339 4.869 4.527 0.005 0.000 0.365 165 F C 1.017 176.467 175.800 -0.582 0.000 1.090 165 F CA -0.174 56.994 58.000 -1.387 0.000 1.235 165 F CB 0.682 38.940 39.000 -1.237 0.000 1.119 165 F HN 0.834 nan 8.300 nan 0.000 0.562 166 E N 2.990 122.363 120.200 -1.378 0.000 2.357 166 E HA 0.134 4.487 4.350 0.005 0.000 0.202 166 E C -0.433 175.482 176.600 -1.141 0.000 0.855 166 E CA -0.151 55.684 56.400 -0.941 0.000 1.048 166 E CB 0.643 30.079 29.700 -0.440 0.000 1.037 166 E HN 0.470 nan 8.360 nan 0.000 0.499 167 K N 1.028 120.692 120.400 -1.227 0.000 2.523 167 K HA 0.220 4.544 4.320 0.005 0.000 0.257 167 K C -1.833 174.658 176.600 -0.181 0.000 0.932 167 K CA -0.428 55.532 56.287 -0.546 0.000 0.812 167 K CB 2.466 34.829 32.500 -0.228 0.000 1.326 167 K HN -0.107 nan 8.250 nan 0.000 0.433 168 E N 4.462 124.767 120.200 0.174 0.000 2.171 168 E HA 0.381 4.735 4.350 0.005 0.000 0.271 168 E C -1.157 175.533 176.600 0.150 0.000 0.916 168 E CA -0.691 55.882 56.400 0.288 0.000 0.774 168 E CB 1.055 30.949 29.700 0.322 0.000 1.128 168 E HN 0.464 nan 8.360 nan 0.000 0.403 169 I N 3.323 123.980 120.570 0.145 0.000 2.389 169 I HA 0.193 4.367 4.170 0.005 0.000 0.288 169 I C -0.305 175.875 176.117 0.105 0.000 0.999 169 I CA -0.707 60.658 61.300 0.108 0.000 1.129 169 I CB 1.946 40.005 38.000 0.097 0.000 1.288 169 I HN 0.406 nan 8.210 nan 0.000 0.444 170 S N 7.066 122.812 115.700 0.077 0.000 2.531 170 S HA 0.485 4.958 4.470 0.005 0.000 0.279 170 S C -0.077 174.515 174.600 -0.014 0.000 1.305 170 S CA -0.440 57.781 58.200 0.036 0.000 1.058 170 S CB 0.503 63.714 63.200 0.018 0.000 0.899 170 S HN 0.332 nan 8.310 nan 0.000 0.493 171 L N 4.031 125.204 121.223 -0.084 0.000 2.313 171 L HA 0.563 4.907 4.340 0.005 0.000 0.268 171 L C -2.044 174.638 176.870 -0.313 0.000 1.010 171 L CA -2.626 52.051 54.840 -0.271 0.000 0.814 171 L CB 0.912 42.873 42.059 -0.163 0.000 1.304 171 L HN 0.370 nan 8.230 nan 0.000 0.441 172 P HA 0.109 nan 4.420 nan 0.000 0.271 172 P C -2.526 174.672 177.300 -0.169 0.000 1.218 172 P CA -1.372 61.557 63.100 -0.286 0.000 0.780 172 P CB -0.079 31.433 31.700 -0.312 0.000 0.901 173 P HA 0.093 nan 4.420 nan 0.000 0.225 173 P C 0.076 177.355 177.300 -0.034 0.000 1.768 173 P CA 0.248 63.309 63.100 -0.066 0.000 0.943 173 P CB -0.609 31.061 31.700 -0.050 0.000 1.936 174 K N -0.002 120.376 120.400 -0.037 0.000 2.684 174 K HA 0.172 4.496 4.320 0.005 0.000 0.189 174 K C 0.193 176.798 176.600 0.009 0.000 1.154 174 K CA -0.753 55.536 56.287 0.003 0.000 1.109 174 K CB 0.071 32.579 32.500 0.014 0.000 0.826 174 K HN -0.042 nan 8.250 nan 0.000 0.501 175 R N 0.508 120.995 120.500 -0.021 0.000 2.679 175 R HA 0.174 4.517 4.340 0.005 0.000 0.268 175 R C 0.088 176.380 176.300 -0.014 0.000 1.044 175 R CA -0.516 55.562 56.100 -0.037 0.000 1.105 175 R CB 0.357 30.607 30.300 -0.083 0.000 0.989 175 R HN 0.033 nan 8.270 nan 0.000 0.447 176 V N 3.047 122.938 119.914 -0.039 0.000 2.540 176 V HA -0.003 4.121 4.120 0.005 0.000 0.297 176 V C -0.353 175.754 176.094 0.022 0.000 1.024 176 V CA 0.498 62.823 62.300 0.042 0.000 1.105 176 V CB 0.320 32.158 31.823 0.025 0.000 0.938 176 V HN 0.842 nan 8.190 nan 0.000 0.482 177 Q N 5.425 125.314 119.800 0.149 0.000 2.340 177 Q HA 0.710 5.054 4.340 0.005 0.000 0.259 177 Q C 0.104 176.256 176.000 0.253 0.000 0.964 177 Q CA 0.125 56.047 55.803 0.199 0.000 0.900 177 Q CB 1.764 30.672 28.738 0.284 0.000 1.228 177 Q HN 1.074 nan 8.270 nan 0.000 0.449 178 G N 1.346 110.323 108.800 0.295 0.000 2.349 178 G HA2 0.267 4.230 3.960 0.005 0.000 0.294 178 G HA3 0.267 4.230 3.960 0.005 0.000 0.294 178 G C -1.221 173.861 174.900 0.303 0.000 1.380 178 G CA -1.045 44.248 45.100 0.321 0.000 0.811 178 G HN 0.424 nan 8.290 nan 0.000 0.519 179 L N 0.483 121.843 121.223 0.227 0.000 2.482 179 L HA 0.160 4.503 4.340 0.005 0.000 0.273 179 L C 0.518 177.408 176.870 0.034 0.000 1.228 179 L CA -0.465 54.389 54.840 0.023 0.000 0.827 179 L CB 0.312 42.311 42.059 -0.100 0.000 1.099 179 L HN 0.452 nan 8.230 nan 0.000 0.494 180 N N 1.614 120.178 118.700 -0.226 0.000 3.303 180 N HA 0.102 4.846 4.740 0.005 0.000 0.304 180 N C -0.824 174.651 175.510 -0.058 0.000 1.302 180 N CA 0.026 52.931 53.050 -0.243 0.000 1.213 180 N CB -0.085 38.187 38.487 -0.358 0.000 1.481 180 N HN 0.355 nan 8.380 nan 0.000 0.546 181 Y N 0.569 120.967 120.300 0.164 0.000 2.511 181 Y HA -0.045 4.503 4.550 -0.002 0.000 0.332 181 Y C 1.748 177.756 175.900 0.180 0.000 1.177 181 Y CA -0.250 57.971 58.100 0.202 0.000 1.422 181 Y CB 0.762 39.378 38.460 0.260 0.000 1.271 181 Y HN 0.201 nan 8.280 nan 0.000 0.550 182 D N 2.507 123.092 120.400 0.308 0.000 2.133 182 D HA -0.164 4.479 4.640 0.005 0.000 0.195 182 D C 2.078 178.497 176.300 0.199 0.000 0.997 182 D CA 1.733 55.864 54.000 0.218 0.000 0.840 182 D CB -0.372 40.531 40.800 0.173 0.000 0.947 182 D HN 0.881 nan 8.370 nan 0.000 0.452 183 G N -0.299 108.617 108.800 0.192 0.000 2.848 183 G HA2 -0.016 3.947 3.960 0.005 0.000 0.208 183 G HA3 -0.016 3.947 3.960 0.005 0.000 0.208 183 G C 1.372 176.272 174.900 -0.001 0.000 1.152 183 G CA -0.114 45.036 45.100 0.082 0.000 0.789 183 G HN 0.257 nan 8.290 nan 0.000 0.531 184 L N -1.178 120.099 121.223 0.089 0.000 2.509 184 L HA 0.388 4.731 4.340 0.005 0.000 0.222 184 L C 0.055 176.994 176.870 0.115 0.000 1.123 184 L CA 0.116 54.956 54.840 -0.001 0.000 0.856 184 L CB 0.300 42.415 42.059 0.092 0.000 0.985 184 L HN 0.175 nan 8.230 nan 0.000 0.456 185 F N 0.995 120.938 119.950 -0.011 0.000 3.287 185 F HA 0.457 4.988 4.527 0.007 0.000 0.379 185 F C -0.463 175.346 175.800 0.016 0.000 1.268 185 F CA -0.777 57.220 58.000 -0.005 0.000 1.220 185 F CB 0.409 39.452 39.000 0.071 0.000 1.687 185 F HN -0.242 nan 8.300 nan 0.000 0.648 186 R N 2.855 123.209 120.500 -0.243 0.000 3.003 186 R HA 0.608 4.951 4.340 0.005 0.000 0.251 186 R C -1.127 175.013 176.300 -0.268 0.000 1.265 186 R CA -0.813 55.152 56.100 -0.225 0.000 1.026 186 R CB 2.022 32.243 30.300 -0.133 0.000 1.307 186 R HN 0.704 nan 8.270 nan 0.000 0.475 187 Q N -0.706 119.002 119.800 -0.153 0.000 2.462 187 Q HA 0.422 4.765 4.340 0.005 0.000 0.285 187 Q C -0.845 175.143 176.000 -0.020 0.000 1.035 187 Q CA -0.893 54.856 55.803 -0.091 0.000 0.799 187 Q CB 1.703 30.419 28.738 -0.037 0.000 1.452 187 Q HN 0.622 nan 8.270 nan 0.000 0.404 188 T N -1.066 113.518 114.554 0.050 0.000 2.802 188 T HA 0.080 4.434 4.350 0.005 0.000 0.305 188 T C 1.006 175.754 174.700 0.080 0.000 1.053 188 T CA 0.395 62.565 62.100 0.116 0.000 1.058 188 T CB 0.621 69.625 68.868 0.227 0.000 0.988 188 T HN 0.618 nan 8.240 nan 0.000 0.539 189 T N 1.313 115.918 114.554 0.085 0.000 2.759 189 T HA -0.118 4.235 4.350 0.005 0.000 0.269 189 T C 1.545 176.277 174.700 0.053 0.000 1.042 189 T CA 1.689 63.828 62.100 0.064 0.000 1.140 189 T CB -0.554 68.356 68.868 0.071 0.000 0.864 189 T HN 0.933 nan 8.240 nan 0.000 0.455 190 D N 0.434 120.872 120.400 0.064 0.000 2.349 190 D HA 0.153 4.796 4.640 0.005 0.000 0.224 190 D C 1.557 177.864 176.300 0.012 0.000 1.029 190 D CA 0.766 54.790 54.000 0.041 0.000 0.879 190 D CB -0.852 39.978 40.800 0.050 0.000 0.906 190 D HN 0.425 nan 8.370 nan 0.000 0.528 191 G N 0.743 109.555 108.800 0.020 0.000 2.189 191 G HA2 -0.417 3.547 3.960 0.005 0.000 0.267 191 G HA3 -0.417 3.547 3.960 0.005 0.000 0.267 191 G C 1.091 175.951 174.900 -0.067 0.000 0.975 191 G CA 0.671 45.774 45.100 0.006 0.000 0.644 191 G HN 0.485 nan 8.290 nan 0.000 0.537 192 K N -1.172 119.132 120.400 -0.160 0.000 2.365 192 K HA 0.289 4.612 4.320 0.005 0.000 0.197 192 K C 0.080 176.173 176.600 -0.845 0.000 1.042 192 K CA 0.499 56.498 56.287 -0.479 0.000 0.987 192 K CB 0.220 32.379 32.500 -0.568 0.000 0.779 192 K HN 0.415 nan 8.250 nan 0.000 0.484 193 F N 0.357 120.283 119.950 -0.040 0.000 2.556 193 F HA 0.398 4.928 4.527 0.005 0.000 0.314 193 F C -0.048 175.674 175.800 -0.129 0.000 1.106 193 F CA -1.118 56.834 58.000 -0.079 0.000 0.911 193 F CB 1.354 40.324 39.000 -0.050 0.000 1.190 193 F HN -0.284 nan 8.300 nan 0.000 0.448 194 I N 3.505 124.065 120.570 -0.016 0.000 2.396 194 I HA 0.428 4.602 4.170 0.005 0.000 0.292 194 I C -0.817 175.245 176.117 -0.093 0.000 0.999 194 I CA -0.698 60.519 61.300 -0.138 0.000 1.310 194 I CB 1.259 39.113 38.000 -0.242 0.000 1.404 194 I HN 0.223 nan 8.210 nan 0.000 0.496 195 V N 7.384 127.188 119.914 -0.184 0.000 2.443 195 V HA 0.477 4.601 4.120 0.005 0.000 0.293 195 V C -0.457 175.517 176.094 -0.199 0.000 1.021 195 V CA -0.602 61.534 62.300 -0.274 0.000 0.848 195 V CB 1.492 32.965 31.823 -0.584 0.000 0.998 195 V HN 0.539 nan 8.190 nan 0.000 0.424 196 L N 2.213 123.377 121.223 -0.099 0.000 2.371 196 L HA 0.885 5.229 4.340 0.005 0.000 0.262 196 L C -0.628 176.193 176.870 -0.082 0.000 1.006 196 L CA -0.997 53.850 54.840 0.012 0.000 0.818 196 L CB 1.858 44.036 42.059 0.198 0.000 1.354 196 L HN 0.473 nan 8.230 nan 0.000 0.415 197 Q N 1.727 121.434 119.800 -0.155 0.000 2.286 197 Q HA 0.456 4.799 4.340 0.005 0.000 0.257 197 Q C -1.122 174.801 176.000 -0.129 0.000 0.941 197 Q CA 0.307 55.959 55.803 -0.252 0.000 0.912 197 Q CB 0.822 29.200 28.738 -0.599 0.000 1.192 197 Q HN 0.726 nan 8.270 nan 0.000 0.410 198 N N 1.825 120.503 118.700 -0.037 0.000 2.430 198 N HA 0.786 5.530 4.740 0.005 0.000 0.298 198 N C -1.570 174.022 175.510 0.137 0.000 1.130 198 N CA -0.356 52.722 53.050 0.046 0.000 0.894 198 N CB 1.953 40.484 38.487 0.073 0.000 1.209 198 N HN 0.621 nan 8.380 nan 0.000 0.503 199 A N -0.054 122.861 122.820 0.158 0.000 2.466 199 A HA 0.422 4.746 4.320 0.005 0.000 0.284 199 A C 0.182 177.844 177.584 0.129 0.000 1.049 199 A CA -0.565 51.598 52.037 0.209 0.000 0.760 199 A CB 0.472 19.675 19.000 0.338 0.000 1.274 199 A HN 0.611 nan 8.150 nan 0.000 0.412 200 S N 1.791 117.552 115.700 0.101 0.000 2.578 200 S HA 0.210 4.683 4.470 0.005 0.000 0.228 200 S C -0.586 174.048 174.600 0.055 0.000 1.022 200 S CA 0.538 58.779 58.200 0.069 0.000 0.967 200 S CB -0.359 62.873 63.200 0.054 0.000 0.914 200 S HN 0.592 nan 8.310 nan 0.000 0.515 201 P HA 0.489 nan 4.420 nan 0.000 0.267 201 P C 0.295 177.640 177.300 0.075 0.000 1.289 201 P CA -0.009 63.130 63.100 0.065 0.000 0.866 201 P CB 0.023 31.744 31.700 0.036 0.000 1.309 202 A N 1.465 124.324 122.820 0.066 0.000 2.540 202 A HA 0.345 4.669 4.320 0.005 0.000 0.239 202 A C 0.733 178.385 177.584 0.112 0.000 1.061 202 A CA 0.380 52.461 52.037 0.073 0.000 0.758 202 A CB -0.291 18.743 19.000 0.057 0.000 0.991 202 A HN 0.377 nan 8.150 nan 0.000 0.502 203 T N 0.241 114.877 114.554 0.137 0.000 2.875 203 T HA 0.701 5.055 4.350 0.005 0.000 0.284 203 T C -0.040 174.743 174.700 0.137 0.000 0.995 203 T CA 0.125 62.341 62.100 0.194 0.000 1.060 203 T CB 1.019 70.081 68.868 0.323 0.000 0.967 203 T HN 1.732 nan 8.240 nan 0.000 0.476 204 S N 2.022 117.796 115.700 0.123 0.000 2.625 204 S HA 0.672 5.145 4.470 0.005 0.000 0.271 204 S C -1.109 173.534 174.600 0.070 0.000 1.161 204 S CA -1.148 57.108 58.200 0.095 0.000 0.820 204 S CB 0.838 64.094 63.200 0.093 0.000 1.137 204 S HN 0.793 nan 8.310 nan 0.000 0.470 205 I N 1.442 122.051 120.570 0.066 0.000 2.359 205 I HA 0.557 4.730 4.170 0.005 0.000 0.294 205 I C 0.810 176.952 176.117 0.042 0.000 0.987 205 I CA -0.503 60.812 61.300 0.024 0.000 1.225 205 I CB 1.553 39.573 38.000 0.035 0.000 1.366 205 I HN 0.928 nan 8.210 nan 0.000 0.466 206 G N 7.112 115.944 108.800 0.053 0.000 2.377 206 G HA2 0.606 4.570 3.960 0.005 0.000 0.299 206 G HA3 0.606 4.570 3.960 0.005 0.000 0.299 206 G C -0.590 174.278 174.900 -0.052 0.000 1.150 206 G CA -0.354 44.822 45.100 0.128 0.000 0.847 206 G HN 0.344 nan 8.290 nan 0.000 0.501 207 I N 2.110 122.508 120.570 -0.287 0.000 2.406 207 I HA 0.300 4.473 4.170 0.005 0.000 0.290 207 I C -0.376 175.586 176.117 -0.258 0.000 0.999 207 I CA -0.832 60.323 61.300 -0.243 0.000 1.124 207 I CB 1.514 39.352 38.000 -0.269 0.000 1.289 207 I HN 0.047 nan 8.210 nan 0.000 0.441 208 V N 5.158 125.064 119.914 -0.014 0.000 2.417 208 V HA 0.268 4.391 4.120 0.005 0.000 0.291 208 V C -0.037 176.141 176.094 0.140 0.000 1.024 208 V CA -0.670 61.664 62.300 0.056 0.000 0.861 208 V CB 2.135 34.003 31.823 0.075 0.000 0.985 208 V HN 0.629 nan 8.190 nan 0.000 0.436 209 D N 4.040 124.519 120.400 0.133 0.000 2.365 209 D HA 0.169 4.812 4.640 0.005 0.000 0.237 209 D C 0.882 177.129 176.300 -0.088 0.000 1.190 209 D CA 0.010 54.055 54.000 0.075 0.000 0.867 209 D CB 1.944 42.828 40.800 0.141 0.000 1.050 209 D HN 0.252 nan 8.370 nan 0.000 0.491 210 V N 4.571 124.354 119.914 -0.220 0.000 2.358 210 V HA -0.228 3.896 4.120 0.005 0.000 0.246 210 V C 2.475 178.495 176.094 -0.123 0.000 1.047 210 V CA 2.083 64.273 62.300 -0.183 0.000 1.035 210 V CB -0.642 31.059 31.823 -0.204 0.000 0.658 210 V HN 0.703 nan 8.190 nan 0.000 0.452 211 A N -0.234 122.496 122.820 -0.150 0.000 1.902 211 A HA -0.230 4.093 4.320 0.005 0.000 0.217 211 A C 2.258 179.808 177.584 -0.055 0.000 1.181 211 A CA 1.914 53.894 52.037 -0.094 0.000 0.623 211 A CB -0.383 18.553 19.000 -0.105 0.000 0.818 211 A HN 0.553 nan 8.150 nan 0.000 0.443 212 K N -1.586 118.787 120.400 -0.045 0.000 2.365 212 K HA 0.165 4.489 4.320 0.005 0.000 0.197 212 K C 1.001 177.600 176.600 -0.002 0.000 1.042 212 K CA 0.463 56.743 56.287 -0.011 0.000 0.987 212 K CB -0.129 32.378 32.500 0.012 0.000 0.779 212 K HN 0.665 nan 8.250 nan 0.000 0.484 213 G N 2.854 111.647 108.800 -0.012 0.000 2.273 213 G HA2 -0.209 3.754 3.960 0.005 0.000 0.280 213 G HA3 -0.209 3.754 3.960 0.005 0.000 0.280 213 G C -0.824 174.098 174.900 0.037 0.000 1.047 213 G CA 0.401 45.502 45.100 0.003 0.000 0.869 213 G HN 0.256 nan 8.290 nan 0.000 0.502 214 D N -1.645 118.787 120.400 0.052 0.000 2.527 214 D HA 0.490 5.133 4.640 0.005 0.000 0.233 214 D C -0.301 176.084 176.300 0.142 0.000 1.063 214 D CA -0.649 53.407 54.000 0.094 0.000 0.880 214 D CB 1.007 41.853 40.800 0.077 0.000 1.457 214 D HN 0.093 nan 8.370 nan 0.000 0.475 215 Y N 1.317 121.641 120.300 0.040 0.000 2.319 215 Y HA 0.209 4.762 4.550 0.005 0.000 0.328 215 Y C 0.732 176.659 175.900 0.046 0.000 1.133 215 Y CA 0.128 58.254 58.100 0.043 0.000 1.265 215 Y CB 0.688 39.169 38.460 0.034 0.000 1.218 215 Y HN 0.137 nan 8.280 nan 0.000 0.508 216 V N 3.857 123.525 119.914 -0.409 0.000 2.504 216 V HA 0.084 4.207 4.120 0.005 0.000 0.215 216 V C -0.088 175.834 176.094 -0.286 0.000 1.123 216 V CA 1.012 63.155 62.300 -0.262 0.000 1.143 216 V CB -0.266 31.422 31.823 -0.224 0.000 0.743 216 V HN 0.851 nan 8.190 nan 0.000 0.494 217 E N -0.803 119.141 120.200 -0.426 0.000 2.416 217 E HA 0.254 4.607 4.350 0.005 0.000 0.280 217 E C -2.065 174.447 176.600 -0.147 0.000 1.055 217 E CA -0.879 55.425 56.400 -0.159 0.000 0.825 217 E CB 1.148 30.828 29.700 -0.033 0.000 1.312 217 E HN 0.210 nan 8.360 nan 0.000 0.452 218 D N 0.750 121.199 120.400 0.083 0.000 2.443 218 D HA 0.153 4.796 4.640 0.005 0.000 0.239 218 D C -0.178 176.142 176.300 0.034 0.000 1.136 218 D CA -0.104 53.957 54.000 0.101 0.000 0.879 218 D CB 1.339 42.217 40.800 0.130 0.000 1.195 218 D HN 0.232 nan 8.370 nan 0.000 0.443 219 V N 3.044 122.982 119.914 0.041 0.000 2.276 219 V HA 0.020 4.143 4.120 0.005 0.000 0.249 219 V C 1.727 177.853 176.094 0.053 0.000 1.160 219 V CA -0.052 62.275 62.300 0.044 0.000 1.042 219 V CB -0.119 31.759 31.823 0.091 0.000 1.224 219 V HN 0.699 nan 8.190 nan 0.000 0.496 220 T N 0.643 115.221 114.554 0.040 0.000 3.035 220 T HA -0.083 4.271 4.350 0.005 0.000 0.268 220 T C 1.892 176.613 174.700 0.034 0.000 1.109 220 T CA 0.964 63.089 62.100 0.042 0.000 1.119 220 T CB 0.022 68.910 68.868 0.034 0.000 0.900 220 T HN 0.615 nan 8.240 nan 0.000 0.503 221 A N 1.541 124.374 122.820 0.023 0.000 2.076 221 A HA 0.370 4.693 4.320 0.005 0.000 0.220 221 A C 2.488 180.087 177.584 0.026 0.000 1.160 221 A CA 1.317 53.361 52.037 0.012 0.000 0.653 221 A CB -0.985 18.009 19.000 -0.009 0.000 0.801 221 A HN 0.747 nan 8.150 nan 0.000 0.455 222 A N -0.695 122.154 122.820 0.049 0.000 2.278 222 A HA 0.602 4.925 4.320 0.005 0.000 0.212 222 A C 1.187 178.819 177.584 0.081 0.000 1.213 222 A CA 0.510 52.589 52.037 0.070 0.000 0.840 222 A CB -0.916 18.143 19.000 0.099 0.000 0.866 222 A HN 1.006 nan 8.150 nan 0.000 0.489 223 A N -0.742 122.118 122.820 0.066 0.000 2.565 223 A HA 0.409 4.732 4.320 0.005 0.000 0.237 223 A C 1.674 179.297 177.584 0.064 0.000 1.053 223 A CA 0.726 52.805 52.037 0.070 0.000 0.755 223 A CB -0.638 18.391 19.000 0.049 0.000 0.980 223 A HN 1.983 nan 8.150 nan 0.000 0.506 224 G N 0.577 109.424 108.800 0.078 0.000 2.162 224 G HA2 -0.264 3.700 3.960 0.005 0.000 0.260 224 G HA3 -0.264 3.700 3.960 0.005 0.000 0.260 224 G C 0.365 175.314 174.900 0.082 0.000 0.976 224 G CA 0.452 45.587 45.100 0.058 0.000 0.655 224 G HN 1.207 nan 8.290 nan 0.000 0.533 225 c N -0.974 117.707 118.600 0.135 0.000 2.564 225 c HA 0.935 5.509 4.570 0.005 0.000 0.381 225 c C 0.129 174.424 174.090 0.342 0.000 1.297 225 c CA -0.886 55.546 56.329 0.173 0.000 1.846 225 c CB 1.672 44.255 42.510 0.122 0.000 2.198 225 c HN 0.537 nan 8.230 nan 0.000 0.507 226 W N 1.049 122.359 121.300 0.018 0.000 3.624 226 W HA 0.472 5.168 4.660 0.060 0.000 0.312 226 W C -0.572 175.961 176.519 0.024 0.000 1.203 226 W CA 0.256 57.610 57.345 0.016 0.000 1.225 226 W CB 1.649 31.105 29.460 -0.008 0.000 1.321 226 W HN 1.238 nan 8.180 nan 0.000 0.506 227 S N 1.786 117.199 115.700 -0.478 0.000 3.661 227 S HA -0.167 4.306 4.470 0.005 0.000 0.772 227 S C -1.864 172.659 174.600 -0.129 0.000 1.194 227 S CA -0.283 57.695 58.200 -0.370 0.000 1.148 227 S CB -1.115 61.963 63.200 -0.204 0.000 0.564 227 S HN 0.912 nan 8.310 nan 0.000 0.482 228 V N 2.058 121.911 119.914 -0.102 0.000 2.444 228 V HA 0.667 4.790 4.120 0.005 0.000 0.294 228 V C -0.170 175.934 176.094 0.017 0.000 1.022 228 V CA -0.492 61.767 62.300 -0.068 0.000 0.850 228 V CB 1.230 32.912 31.823 -0.234 0.000 0.992 228 V HN 0.778 nan 8.190 nan 0.000 0.426 229 I N 7.439 128.065 120.570 0.093 0.000 2.405 229 I HA 0.414 4.588 4.170 0.005 0.000 0.280 229 I C -2.440 173.715 176.117 0.062 0.000 1.027 229 I CA -1.856 59.500 61.300 0.094 0.000 1.161 229 I CB 1.596 39.691 38.000 0.157 0.000 1.300 229 I HN 0.417 nan 8.210 nan 0.000 0.463 230 P HA 0.079 nan 4.420 nan 0.000 0.269 230 P C -0.927 176.340 177.300 -0.055 0.000 1.215 230 P CA -0.299 62.832 63.100 0.051 0.000 0.780 230 P CB 0.434 32.161 31.700 0.044 0.000 0.898 231 Q N 3.436 123.177 119.800 -0.099 0.000 2.398 231 Q HA 0.189 4.532 4.340 0.005 0.000 0.251 231 Q C -1.741 174.310 176.000 0.085 0.000 0.999 231 Q CA -1.616 54.070 55.803 -0.196 0.000 0.874 231 Q CB 0.865 29.404 28.738 -0.331 0.000 1.215 231 Q HN 0.339 nan 8.270 nan 0.000 0.470 232 P HA -0.128 nan 4.420 nan 0.000 0.234 232 P C 0.422 177.810 177.300 0.147 0.000 1.167 232 P CA 0.923 64.114 63.100 0.152 0.000 0.763 232 P CB 0.230 32.020 31.700 0.150 0.000 0.835 233 N N -1.093 117.729 118.700 0.204 0.000 2.280 233 N HA 0.029 4.772 4.740 0.005 0.000 0.192 233 N C 0.269 175.848 175.510 0.115 0.000 1.109 233 N CA 0.138 53.278 53.050 0.149 0.000 0.855 233 N CB 0.208 38.791 38.487 0.161 0.000 0.974 233 N HN 0.064 nan 8.380 nan 0.000 0.482 234 R N 0.179 120.741 120.500 0.105 0.000 2.673 234 R HA 0.332 4.675 4.340 0.005 0.000 0.281 234 R C -1.913 174.428 176.300 0.069 0.000 0.991 234 R CA -1.573 54.571 56.100 0.073 0.000 0.896 234 R CB 2.460 32.794 30.300 0.057 0.000 1.201 234 R HN -0.100 nan 8.270 nan 0.000 0.457 235 P HA -0.132 nan 4.420 nan 0.000 0.217 235 P C -0.199 177.168 177.300 0.112 0.000 1.151 235 P CA 1.321 64.468 63.100 0.079 0.000 0.828 235 P CB 0.309 32.053 31.700 0.073 0.000 0.788 236 R N -1.657 118.906 120.500 0.106 0.000 2.583 236 R HA 0.546 4.889 4.340 0.005 0.000 0.282 236 R C -0.787 175.555 176.300 0.071 0.000 1.288 236 R CA -0.312 55.874 56.100 0.143 0.000 1.415 236 R CB -0.101 30.310 30.300 0.185 0.000 1.331 236 R HN -0.214 nan 8.270 nan 0.000 0.719 237 S N 1.289 117.021 115.700 0.053 0.000 2.542 237 S HA 0.829 5.303 4.470 0.005 0.000 0.293 237 S C -0.934 173.671 174.600 0.008 0.000 1.089 237 S CA -0.674 57.475 58.200 -0.085 0.000 0.961 237 S CB 1.300 64.435 63.200 -0.108 0.000 1.062 237 S HN 0.413 nan 8.310 nan 0.000 0.483 238 F N -0.800 119.085 119.950 -0.109 0.000 2.686 238 F HA 0.789 5.319 4.527 0.005 0.000 0.311 238 F C -1.221 174.503 175.800 -0.127 0.000 1.128 238 F CA -1.346 56.577 58.000 -0.129 0.000 0.946 238 F CB 0.996 39.944 39.000 -0.086 0.000 1.336 238 F HN 0.382 nan 8.300 nan 0.000 0.457 239 M N 1.162 120.821 119.600 0.099 0.000 2.716 239 M HA 0.690 5.174 4.480 0.005 0.000 0.307 239 M C -0.801 175.598 176.300 0.165 0.000 1.223 239 M CA -0.775 54.550 55.300 0.042 0.000 0.871 239 M CB 2.564 35.149 32.600 -0.026 0.000 1.739 239 M HN 0.848 nan 8.290 nan 0.000 0.475 240 T N 0.853 115.472 114.554 0.109 0.000 2.900 240 T HA 0.685 5.038 4.350 0.005 0.000 0.303 240 T C -1.429 173.313 174.700 0.069 0.000 1.142 240 T CA -0.638 61.525 62.100 0.105 0.000 1.007 240 T CB 1.068 70.010 68.868 0.124 0.000 1.156 240 T HN 0.522 nan 8.240 nan 0.000 0.490 241 I N 3.150 123.763 120.570 0.071 0.000 2.371 241 I HA 0.399 4.573 4.170 0.005 0.000 0.290 241 I C 0.287 176.459 176.117 0.092 0.000 1.028 241 I CA -0.555 60.779 61.300 0.058 0.000 1.345 241 I CB 0.739 38.754 38.000 0.024 0.000 1.407 241 I HN 0.568 nan 8.210 nan 0.000 0.501 242 c N 3.537 122.166 118.600 0.049 0.000 2.486 242 c HA 0.429 5.002 4.570 0.005 0.000 0.348 242 c C 1.825 175.899 174.090 -0.026 0.000 1.203 242 c CA -0.531 55.812 56.329 0.022 0.000 1.911 242 c CB 1.305 43.812 42.510 -0.006 0.000 2.340 242 c HN 1.000 nan 8.230 nan 0.000 0.511 243 G N 0.648 109.428 108.800 -0.033 0.000 2.559 243 G HA2 -0.157 3.806 3.960 0.005 0.000 0.216 243 G HA3 -0.157 3.806 3.960 0.005 0.000 0.216 243 G C 0.899 175.712 174.900 -0.144 0.000 1.126 243 G CA 1.187 46.242 45.100 -0.074 0.000 0.778 243 G HN 0.929 nan 8.290 nan 0.000 0.543 244 D N -0.772 119.536 120.400 -0.154 0.000 2.355 244 D HA 0.168 4.811 4.640 0.005 0.000 0.218 244 D C 1.720 177.817 176.300 -0.338 0.000 1.004 244 D CA 0.679 54.562 54.000 -0.195 0.000 0.880 244 D CB -0.503 40.217 40.800 -0.133 0.000 0.911 244 D HN 0.439 nan 8.370 nan 0.000 0.528 245 G N -0.931 107.578 108.800 -0.485 0.000 2.157 245 G HA2 -0.108 3.855 3.960 0.005 0.000 0.239 245 G HA3 -0.108 3.855 3.960 0.005 0.000 0.239 245 G C 0.529 175.058 174.900 -0.618 0.000 0.982 245 G CA 0.070 44.547 45.100 -1.037 0.000 0.650 245 G HN 0.823 nan 8.290 nan 0.000 0.527 246 G N -1.065 107.570 108.800 -0.275 0.000 2.705 246 G HA2 0.759 4.723 3.960 0.005 0.000 0.299 246 G HA3 0.759 4.723 3.960 0.005 0.000 0.299 246 G C -0.401 174.474 174.900 -0.043 0.000 1.315 246 G CA -1.117 43.911 45.100 -0.119 0.000 1.045 246 G HN 0.626 nan 8.290 nan 0.000 0.517 247 L N -0.098 121.121 121.223 -0.007 0.000 2.329 247 L HA 0.494 4.837 4.340 0.005 0.000 0.279 247 L C -0.757 176.113 176.870 -0.000 0.000 1.014 247 L CA -0.844 54.002 54.840 0.011 0.000 0.814 247 L CB 1.962 44.047 42.059 0.043 0.000 1.257 247 L HN 0.332 nan 8.230 nan 0.000 0.424 248 L N 2.238 123.459 121.223 -0.002 0.000 2.282 248 L HA 0.523 4.866 4.340 0.005 0.000 0.288 248 L C -0.208 176.628 176.870 -0.058 0.000 1.033 248 L CA 0.430 55.256 54.840 -0.024 0.000 0.807 248 L CB 1.662 43.713 42.059 -0.014 0.000 1.209 248 L HN 0.488 nan 8.230 nan 0.000 0.423 249 T N 6.305 120.802 114.554 -0.096 0.000 2.829 249 T HA 0.598 4.952 4.350 0.005 0.000 0.282 249 T C -0.368 174.171 174.700 -0.268 0.000 0.990 249 T CA -0.265 61.730 62.100 -0.175 0.000 1.028 249 T CB 0.887 69.679 68.868 -0.127 0.000 0.951 249 T HN 0.330 nan 8.240 nan 0.000 0.460 250 I N 3.990 124.255 120.570 -0.509 0.000 2.436 250 I HA 0.365 4.538 4.170 0.005 0.000 0.289 250 I C -0.397 175.356 176.117 -0.607 0.000 1.010 250 I CA -0.872 60.060 61.300 -0.613 0.000 1.098 250 I CB 1.763 39.202 38.000 -0.935 0.000 1.266 250 I HN 0.543 nan 8.210 nan 0.000 0.434 251 N N 7.529 126.022 118.700 -0.345 0.000 2.446 251 N HA 0.480 5.223 4.740 0.005 0.000 0.265 251 N C -0.533 174.861 175.510 -0.194 0.000 0.975 251 N CA -0.487 52.421 53.050 -0.238 0.000 0.928 251 N CB 2.499 40.900 38.487 -0.145 0.000 1.160 251 N HN 0.441 nan 8.380 nan 0.000 0.495 252 L N 0.780 121.898 121.223 -0.175 0.000 2.399 252 L HA 0.469 4.813 4.340 0.005 0.000 0.266 252 L C 1.545 178.337 176.870 -0.129 0.000 1.114 252 L CA -0.688 54.041 54.840 -0.184 0.000 0.804 252 L CB 0.739 42.630 42.059 -0.279 0.000 1.146 252 L HN 0.436 nan 8.230 nan 0.000 0.451 253 G N 0.315 109.037 108.800 -0.129 0.000 2.588 253 G HA2 0.136 4.100 3.960 0.005 0.000 0.281 253 G HA3 0.136 4.100 3.960 0.005 0.000 0.281 253 G C 0.451 175.339 174.900 -0.020 0.000 1.236 253 G CA -0.379 44.685 45.100 -0.061 0.000 0.969 253 G HN 0.808 nan 8.290 nan 0.000 0.504 254 E N -0.303 119.932 120.200 0.058 0.000 2.333 254 E HA -0.143 4.211 4.350 0.005 0.000 0.198 254 E C 1.308 178.056 176.600 0.246 0.000 1.007 254 E CA 1.212 57.709 56.400 0.161 0.000 0.845 254 E CB 0.205 29.966 29.700 0.102 0.000 0.766 254 E HN 0.616 nan 8.360 nan 0.000 0.507 255 D N -1.420 119.049 120.400 0.115 0.000 2.349 255 D HA 0.043 4.686 4.640 0.005 0.000 0.214 255 D C 1.239 177.544 176.300 0.009 0.000 1.063 255 D CA 0.663 54.732 54.000 0.116 0.000 0.847 255 D CB 0.354 41.179 40.800 0.041 0.000 0.933 255 D HN 0.143 nan 8.370 nan 0.000 0.513 256 G N 0.217 108.813 108.800 -0.341 0.000 2.176 256 G HA2 -0.286 3.677 3.960 0.005 0.000 0.253 256 G HA3 -0.286 3.677 3.960 0.005 0.000 0.253 256 G C 0.189 174.828 174.900 -0.435 0.000 0.979 256 G CA 0.171 44.749 45.100 -0.869 0.000 0.641 256 G HN 0.449 nan 8.290 nan 0.000 0.530 257 K N -0.054 120.198 120.400 -0.246 0.000 2.090 257 K HA 0.585 4.908 4.320 0.005 0.000 0.249 257 K C 0.608 177.117 176.600 -0.151 0.000 0.995 257 K CA -0.782 55.408 56.287 -0.161 0.000 0.914 257 K CB 1.877 34.318 32.500 -0.097 0.000 1.057 257 K HN 0.007 nan 8.250 nan 0.000 0.462 258 V N 2.337 122.182 119.914 -0.114 0.000 2.485 258 V HA -0.030 4.093 4.120 0.005 0.000 0.287 258 V C 0.964 177.001 176.094 -0.095 0.000 1.022 258 V CA 0.496 62.729 62.300 -0.112 0.000 1.067 258 V CB 0.632 32.400 31.823 -0.091 0.000 0.967 258 V HN 0.999 nan 8.190 nan 0.000 0.479 259 A N 4.424 127.184 122.820 -0.101 0.000 1.942 259 A HA 0.381 4.704 4.320 0.005 0.000 0.209 259 A C 1.019 178.562 177.584 -0.069 0.000 1.214 259 A CA 0.891 52.883 52.037 -0.075 0.000 0.686 259 A CB 0.160 19.119 19.000 -0.068 0.000 0.871 259 A HN 0.988 nan 8.150 nan 0.000 0.460 260 S N -1.467 114.180 115.700 -0.087 0.000 2.625 260 S HA 0.608 5.081 4.470 0.005 0.000 0.271 260 S C -1.062 173.474 174.600 -0.106 0.000 1.161 260 S CA -0.302 57.851 58.200 -0.079 0.000 0.820 260 S CB 1.200 64.363 63.200 -0.062 0.000 1.137 260 S HN 0.875 nan 8.310 nan 0.000 0.470 261 Q N -0.382 119.365 119.800 -0.089 0.000 2.534 261 Q HA 0.788 5.131 4.340 0.005 0.000 0.290 261 Q C -1.660 174.297 176.000 -0.071 0.000 0.991 261 Q CA -0.997 54.745 55.803 -0.102 0.000 0.783 261 Q CB 1.771 30.451 28.738 -0.097 0.000 1.470 261 Q HN 1.248 nan 8.270 nan 0.000 0.406 262 S N 0.208 115.866 115.700 -0.070 0.000 2.550 262 S HA 0.680 5.153 4.470 0.005 0.000 0.270 262 S C -1.375 173.202 174.600 -0.038 0.000 1.145 262 S CA -1.022 57.152 58.200 -0.043 0.000 0.852 262 S CB 2.274 65.456 63.200 -0.030 0.000 1.119 262 S HN 0.778 nan 8.310 nan 0.000 0.465 263 R N 1.295 121.780 120.500 -0.025 0.000 2.480 263 R HA 0.602 4.945 4.340 0.005 0.000 0.306 263 R C 0.224 176.518 176.300 -0.009 0.000 0.958 263 R CA -0.322 55.766 56.100 -0.020 0.000 0.861 263 R CB 1.695 31.980 30.300 -0.025 0.000 1.171 263 R HN 0.989 nan 8.270 nan 0.000 0.445 264 S N 2.974 118.674 115.700 0.000 0.000 2.608 264 S HA 0.205 4.678 4.470 0.005 0.000 0.261 264 S C 0.018 174.617 174.600 -0.002 0.000 1.314 264 S CA -0.549 57.660 58.200 0.014 0.000 0.992 264 S CB 0.887 64.110 63.200 0.039 0.000 0.935 264 S HN 0.561 nan 8.310 nan 0.000 0.564 265 K N 0.508 120.913 120.400 0.008 0.000 2.230 265 K HA 0.068 4.391 4.320 0.005 0.000 0.253 265 K C 0.466 177.051 176.600 -0.025 0.000 1.008 265 K CA -0.283 56.000 56.287 -0.005 0.000 0.910 265 K CB 0.152 32.660 32.500 0.013 0.000 0.994 265 K HN 0.680 nan 8.250 nan 0.000 0.495 266 Q N 1.948 121.714 119.800 -0.057 0.000 2.269 266 Q HA -0.132 4.211 4.340 0.005 0.000 0.300 266 Q C 0.561 176.523 176.000 -0.064 0.000 1.070 266 Q CA 0.306 56.039 55.803 -0.117 0.000 0.957 266 Q CB 0.574 29.225 28.738 -0.144 0.000 1.131 266 Q HN 0.597 nan 8.270 nan 0.000 0.377 267 M N 5.342 124.889 119.600 -0.088 0.000 2.412 267 M HA 0.133 4.617 4.480 0.005 0.000 0.263 267 M C -0.510 175.775 176.300 -0.024 0.000 1.122 267 M CA 0.793 56.123 55.300 0.049 0.000 1.179 267 M CB 0.503 33.189 32.600 0.144 0.000 1.335 267 M HN 0.586 nan 8.290 nan 0.000 0.465 268 F N -1.304 118.427 119.950 -0.365 0.000 2.588 268 F HA 0.626 5.154 4.527 0.000 0.000 0.314 268 F C -0.504 175.134 175.800 -0.271 0.000 1.069 268 F CA -1.387 56.273 58.000 -0.566 0.000 0.931 268 F CB 0.958 39.354 39.000 -1.007 0.000 1.260 268 F HN -0.212 nan 8.300 nan 0.000 0.465 269 S N 1.787 117.413 115.700 -0.123 0.000 2.455 269 S HA 0.239 4.712 4.470 0.005 0.000 0.278 269 S C 0.793 175.350 174.600 -0.071 0.000 1.216 269 S CA -0.552 57.569 58.200 -0.131 0.000 1.055 269 S CB 0.738 63.928 63.200 -0.015 0.000 0.939 269 S HN 0.638 nan 8.310 nan 0.000 0.494 270 V N 5.575 125.350 119.914 -0.230 0.000 2.407 270 V HA -0.111 4.012 4.120 0.005 0.000 0.248 270 V C 2.943 178.998 176.094 -0.065 0.000 1.055 270 V CA 2.478 64.714 62.300 -0.107 0.000 1.049 270 V CB -1.282 30.423 31.823 -0.197 0.000 0.662 270 V HN 0.949 nan 8.190 nan 0.000 0.455 271 K N -0.581 119.776 120.400 -0.071 0.000 2.062 271 K HA -0.177 4.146 4.320 0.005 0.000 0.205 271 K C 1.738 178.334 176.600 -0.007 0.000 1.051 271 K CA 1.799 58.056 56.287 -0.051 0.000 0.941 271 K CB -0.494 31.977 32.500 -0.048 0.000 0.719 271 K HN 0.584 nan 8.250 nan 0.000 0.440 272 D N -0.818 119.595 120.400 0.023 0.000 2.388 272 D HA 0.073 4.716 4.640 0.005 0.000 0.208 272 D C -0.311 176.093 176.300 0.172 0.000 1.035 272 D CA 0.488 54.524 54.000 0.059 0.000 0.875 272 D CB 0.764 41.579 40.800 0.024 0.000 0.984 272 D HN 0.425 nan 8.370 nan 0.000 0.508 273 D N 0.294 120.807 120.400 0.188 0.000 3.118 273 D HA 0.121 4.764 4.640 0.005 0.000 0.286 273 D C -2.716 173.644 176.300 0.099 0.000 1.255 273 D CA -1.430 52.741 54.000 0.284 0.000 0.748 273 D CB 1.140 42.155 40.800 0.359 0.000 1.332 273 D HN -0.111 nan 8.370 nan 0.000 0.575 274 P HA 0.163 nan 4.420 nan 0.000 0.268 274 P C 0.410 177.397 177.300 -0.521 0.000 1.204 274 P CA -0.258 62.617 63.100 -0.375 0.000 0.768 274 P CB 0.787 32.014 31.700 -0.788 0.000 0.842 275 I N -0.701 119.400 120.570 -0.783 0.000 2.577 275 I HA 0.441 4.614 4.170 0.005 0.000 0.300 275 I C 0.064 176.014 176.117 -0.279 0.000 0.990 275 I CA -1.065 59.935 61.300 -0.500 0.000 1.283 275 I CB 0.305 37.855 38.000 -0.751 0.000 1.411 275 I HN 0.004 nan 8.210 nan 0.000 0.515 276 F N 3.449 123.404 119.950 0.010 0.000 2.459 276 F HA 0.222 4.755 4.527 0.009 0.000 0.346 276 F C 1.556 177.405 175.800 0.083 0.000 1.128 276 F CA -0.286 57.768 58.000 0.089 0.000 1.268 276 F CB 0.776 39.850 39.000 0.123 0.000 1.161 276 F HN 0.530 nan 8.300 nan 0.000 0.583 277 I N 0.250 120.964 120.570 0.241 0.000 2.761 277 I HA 0.152 4.326 4.170 0.005 0.000 0.261 277 I C 1.063 177.400 176.117 0.366 0.000 1.198 277 I CA 0.194 61.620 61.300 0.209 0.000 1.482 277 I CB -0.639 37.417 38.000 0.093 0.000 1.100 277 I HN 0.432 nan 8.210 nan 0.000 0.445 278 A N 4.371 127.416 122.820 0.375 0.000 2.484 278 A HA 0.375 4.698 4.320 0.005 0.000 0.268 278 A C -2.249 175.477 177.584 0.237 0.000 1.114 278 A CA -1.013 51.212 52.037 0.314 0.000 0.780 278 A CB -0.774 18.400 19.000 0.290 0.000 1.061 278 A HN 0.269 nan 8.150 nan 0.000 0.505 279 P HA 0.381 nan 4.420 nan 0.000 0.282 279 P C -0.600 176.621 177.300 -0.132 0.000 1.249 279 P CA -0.273 62.685 63.100 -0.236 0.000 0.806 279 P CB 1.460 33.066 31.700 -0.155 0.000 0.984 280 A N 3.765 126.472 122.820 -0.187 0.000 2.366 280 A HA 0.395 4.718 4.320 0.005 0.000 0.322 280 A C -0.465 177.119 177.584 -0.001 0.000 1.397 280 A CA -0.450 51.576 52.037 -0.018 0.000 0.984 280 A CB -0.694 18.344 19.000 0.064 0.000 1.149 280 A HN 0.523 nan 8.150 nan 0.000 0.540 281 L N 2.817 124.055 121.223 0.025 0.000 2.265 281 L HA 0.496 4.839 4.340 0.005 0.000 0.289 281 L C -0.385 176.528 176.870 0.073 0.000 1.033 281 L CA -0.059 54.807 54.840 0.044 0.000 0.814 281 L CB 1.025 43.124 42.059 0.067 0.000 1.203 281 L HN 0.675 nan 8.230 nan 0.000 0.423 282 D N 2.334 122.769 120.400 0.058 0.000 2.487 282 D HA 0.194 4.837 4.640 0.005 0.000 0.262 282 D C 0.674 177.007 176.300 0.054 0.000 1.130 282 D CA -0.380 53.641 54.000 0.036 0.000 1.038 282 D CB 1.628 42.426 40.800 -0.004 0.000 1.142 282 D HN 0.538 nan 8.370 nan 0.000 0.575 283 K N -0.573 119.836 120.400 0.014 0.000 2.097 283 K HA -0.142 4.181 4.320 0.005 0.000 0.205 283 K C 0.340 176.947 176.600 0.010 0.000 1.050 283 K CA 1.671 57.985 56.287 0.045 0.000 0.938 283 K CB 0.165 32.675 32.500 0.015 0.000 0.718 283 K HN 0.397 nan 8.250 nan 0.000 0.442 284 D N -0.806 119.431 120.400 -0.271 0.000 2.527 284 D HA 0.043 4.687 4.640 0.005 0.000 0.224 284 D C -0.546 174.890 176.300 -1.440 0.000 1.217 284 D CA -0.404 53.166 54.000 -0.717 0.000 0.819 284 D CB 0.212 40.815 40.800 -0.328 0.000 1.061 284 D HN 0.207 nan 8.370 nan 0.000 0.515 285 K N -1.156 118.628 120.400 -1.026 0.000 2.555 285 K HA 0.839 5.162 4.320 0.005 0.000 0.279 285 K C -1.674 174.764 176.600 -0.271 0.000 0.986 285 K CA -1.307 54.534 56.287 -0.743 0.000 0.880 285 K CB 2.030 34.271 32.500 -0.431 0.000 1.474 285 K HN -0.030 nan 8.250 nan 0.000 0.433 286 A N 1.392 124.111 122.820 -0.169 0.000 2.449 286 A HA 0.583 4.906 4.320 0.005 0.000 0.302 286 A C -1.476 175.795 177.584 -0.521 0.000 1.048 286 A CA -0.806 51.078 52.037 -0.254 0.000 0.708 286 A CB 0.981 19.980 19.000 -0.001 0.000 1.274 286 A HN 0.736 nan 8.150 nan 0.000 0.410 287 H N 0.575 119.484 119.070 -0.269 0.000 2.529 287 H HA 0.682 5.241 4.556 0.005 0.000 0.348 287 H C -1.595 173.439 175.328 -0.491 0.000 1.152 287 H CA -0.289 55.656 56.048 -0.171 0.000 1.202 287 H CB 1.620 31.378 29.762 -0.007 0.000 1.562 287 H HN 0.528 nan 8.280 nan 0.000 0.515 288 F N 0.544 120.626 119.950 0.219 0.000 2.565 288 F HA 0.300 4.830 4.527 0.006 0.000 0.313 288 F C 0.230 176.099 175.800 0.115 0.000 1.091 288 F CA -1.126 56.960 58.000 0.144 0.000 0.915 288 F CB 1.918 40.977 39.000 0.097 0.000 1.208 288 F HN 0.275 nan 8.300 nan 0.000 0.453 289 V N -0.100 119.969 119.914 0.258 0.000 2.713 289 V HA 0.882 5.005 4.120 0.005 0.000 0.307 289 V C -0.119 176.191 176.094 0.360 0.000 1.052 289 V CA -0.610 61.796 62.300 0.177 0.000 0.967 289 V CB 1.360 33.183 31.823 0.000 0.000 1.019 289 V HN 0.849 nan 8.190 nan 0.000 0.459 290 S N 2.152 118.040 115.700 0.312 0.000 2.718 290 S HA 0.487 4.960 4.470 0.005 0.000 0.300 290 S C 0.558 175.387 174.600 0.381 0.000 1.117 290 S CA -0.604 57.787 58.200 0.318 0.000 1.002 290 S CB 1.005 64.389 63.200 0.307 0.000 1.092 290 S HN 0.711 nan 8.310 nan 0.000 0.542 291 Y N -0.453 119.745 120.300 -0.169 0.000 2.315 291 Y HA -0.165 4.384 4.550 -0.001 0.000 0.288 291 Y C 0.970 176.627 175.900 -0.406 0.000 1.154 291 Y CA 1.272 59.134 58.100 -0.396 0.000 1.229 291 Y CB -0.230 37.706 38.460 -0.874 0.000 0.980 291 Y HN 0.712 nan 8.280 nan 0.000 0.540 292 Y N -1.326 119.104 120.300 0.215 0.000 2.555 292 Y HA 0.338 4.893 4.550 0.007 0.000 0.259 292 Y C 1.439 177.386 175.900 0.078 0.000 1.179 292 Y CA 0.080 58.252 58.100 0.119 0.000 1.230 292 Y CB 0.918 39.438 38.460 0.101 0.000 1.146 292 Y HN 0.078 nan 8.280 nan 0.000 0.526 293 G N 0.407 109.302 108.800 0.158 0.000 2.131 293 G HA2 -0.255 3.709 3.960 0.005 0.000 0.223 293 G HA3 -0.255 3.709 3.960 0.005 0.000 0.223 293 G C -0.247 174.650 174.900 -0.004 0.000 0.990 293 G CA -0.389 44.743 45.100 0.054 0.000 0.671 293 G HN 0.271 nan 8.290 nan 0.000 0.521 294 N N -0.534 118.180 118.700 0.022 0.000 2.495 294 N HA 0.618 5.361 4.740 0.005 0.000 0.280 294 N C 0.041 175.383 175.510 -0.279 0.000 1.168 294 N CA -0.161 52.804 53.050 -0.142 0.000 0.978 294 N CB 1.942 40.385 38.487 -0.073 0.000 1.191 294 N HN 0.133 nan 8.380 nan 0.000 0.497 295 V N 1.683 121.212 119.914 -0.642 0.000 2.555 295 V HA 0.434 4.557 4.120 0.005 0.000 0.302 295 V C -0.995 174.788 176.094 -0.519 0.000 1.038 295 V CA -0.651 61.263 62.300 -0.643 0.000 0.887 295 V CB 0.759 31.768 31.823 -1.356 0.000 0.991 295 V HN 0.492 nan 8.190 nan 0.000 0.434 296 Y N 1.366 121.701 120.300 0.059 0.000 2.524 296 Y HA 0.708 5.263 4.550 0.008 0.000 0.344 296 Y C 0.396 176.508 175.900 0.352 0.000 1.012 296 Y CA -0.533 57.698 58.100 0.219 0.000 1.068 296 Y CB 2.389 40.984 38.460 0.224 0.000 1.249 296 Y HN 0.572 nan 8.280 nan 0.000 0.468 297 S N 1.082 117.079 115.700 0.495 0.000 2.536 297 S HA 0.873 5.347 4.470 0.005 0.000 0.287 297 S C -1.462 173.334 174.600 0.327 0.000 1.101 297 S CA -0.535 57.897 58.200 0.387 0.000 0.950 297 S CB 0.892 64.319 63.200 0.380 0.000 1.056 297 S HN 0.776 nan 8.310 nan 0.000 0.481 298 A N 3.288 126.271 122.820 0.273 0.000 2.311 298 A HA 0.559 4.882 4.320 0.005 0.000 0.306 298 A C -1.027 176.664 177.584 0.178 0.000 1.189 298 A CA -0.605 51.607 52.037 0.291 0.000 0.791 298 A CB 0.820 20.085 19.000 0.442 0.000 1.172 298 A HN 0.731 nan 8.150 nan 0.000 0.481 299 D N 2.965 123.431 120.400 0.111 0.000 2.280 299 D HA 0.440 5.084 4.640 0.005 0.000 0.236 299 D C -0.613 175.710 176.300 0.039 0.000 1.082 299 D CA -0.281 53.689 54.000 -0.049 0.000 0.834 299 D CB 0.647 41.424 40.800 -0.038 0.000 1.100 299 D HN 0.413 nan 8.370 nan 0.000 0.486 300 F N 1.569 121.537 119.950 0.030 0.000 2.855 300 F HA 0.223 4.754 4.527 0.007 0.000 0.317 300 F C 1.563 177.374 175.800 0.019 0.000 1.169 300 F CA -0.713 57.303 58.000 0.027 0.000 1.299 300 F CB -0.310 38.709 39.000 0.031 0.000 0.962 300 F HN 0.153 nan 8.300 nan 0.000 0.506 301 S N -0.509 115.144 115.700 -0.079 0.000 2.419 301 S HA 0.152 4.625 4.470 0.005 0.000 0.233 301 S C 1.238 175.857 174.600 0.032 0.000 1.016 301 S CA 0.550 58.726 58.200 -0.040 0.000 0.974 301 S CB -0.692 62.466 63.200 -0.070 0.000 0.786 301 S HN 0.547 nan 8.310 nan 0.000 0.492 302 G N 0.319 109.149 108.800 0.050 0.000 2.613 302 G HA2 0.451 4.414 3.960 0.005 0.000 0.303 302 G HA3 0.451 4.414 3.960 0.005 0.000 0.303 302 G C -0.315 174.629 174.900 0.073 0.000 1.312 302 G CA -0.369 44.762 45.100 0.052 0.000 1.036 302 G HN 0.060 nan 8.290 nan 0.000 0.513 303 D N -0.094 120.335 120.400 0.049 0.000 2.183 303 D HA 0.152 4.796 4.640 0.005 0.000 0.203 303 D C 1.535 177.859 176.300 0.039 0.000 0.969 303 D CA 1.360 55.383 54.000 0.039 0.000 0.842 303 D CB 0.043 40.855 40.800 0.019 0.000 0.957 303 D HN 0.603 nan 8.370 nan 0.000 0.484 304 E N 0.569 120.794 120.200 0.042 0.000 2.197 304 E HA 0.456 4.809 4.350 0.005 0.000 0.281 304 E C -0.343 176.301 176.600 0.073 0.000 0.995 304 E CA -0.585 55.841 56.400 0.044 0.000 0.808 304 E CB 1.176 30.894 29.700 0.031 0.000 1.093 304 E HN -0.072 nan 8.360 nan 0.000 0.394 305 V N 3.886 123.851 119.914 0.086 0.000 2.508 305 V HA 0.236 4.360 4.120 0.005 0.000 0.281 305 V C 0.509 176.666 176.094 0.105 0.000 1.041 305 V CA -0.269 62.109 62.300 0.130 0.000 1.016 305 V CB 0.376 32.289 31.823 0.149 0.000 0.984 305 V HN 0.807 nan 8.190 nan 0.000 0.478 306 K N 4.875 125.340 120.400 0.108 0.000 2.213 306 K HA 0.744 5.067 4.320 0.005 0.000 0.270 306 K C -0.780 175.895 176.600 0.124 0.000 1.002 306 K CA -0.709 55.635 56.287 0.095 0.000 0.868 306 K CB 1.852 34.395 32.500 0.072 0.000 1.093 306 K HN 0.461 nan 8.250 nan 0.000 0.454 307 V N -0.439 119.553 119.914 0.129 0.000 2.581 307 V HA 0.649 4.772 4.120 0.005 0.000 0.303 307 V C -1.019 175.186 176.094 0.185 0.000 1.041 307 V CA -0.549 61.855 62.300 0.174 0.000 0.907 307 V CB 1.167 33.090 31.823 0.167 0.000 0.994 307 V HN 1.092 nan 8.190 nan 0.000 0.442 308 D N 1.327 121.872 120.400 0.243 0.000 2.664 308 D HA 0.870 5.513 4.640 0.005 0.000 0.292 308 D C -0.074 176.415 176.300 0.315 0.000 1.214 308 D CA -0.018 54.127 54.000 0.241 0.000 0.932 308 D CB 1.534 42.447 40.800 0.188 0.000 1.420 308 D HN 1.840 nan 8.370 nan 0.000 0.471 309 G N -0.821 108.114 108.800 0.225 0.000 2.515 309 G HA2 0.287 4.250 3.960 0.005 0.000 0.686 309 G HA3 0.287 4.250 3.960 0.005 0.000 0.686 309 G C -3.092 171.814 174.900 0.011 0.000 1.274 309 G CA -0.630 44.497 45.100 0.045 0.000 0.874 309 G HN 0.636 nan 8.290 nan 0.000 0.631 310 P HA 0.660 nan 4.420 nan 0.000 0.289 310 P C -0.462 176.802 177.300 -0.061 0.000 1.293 310 P CA -0.718 62.073 63.100 -0.515 0.000 0.897 310 P CB 1.018 32.387 31.700 -0.551 0.000 1.166 311 W N -0.410 120.781 121.300 -0.182 0.000 2.719 311 W HA 0.605 5.270 4.660 0.008 0.000 0.352 311 W C -0.897 175.586 176.519 -0.060 0.000 1.085 311 W CA -1.164 56.130 57.345 -0.085 0.000 1.187 311 W CB 0.578 30.006 29.460 -0.052 0.000 1.417 311 W HN 0.214 nan 8.180 nan 0.000 0.557 312 S N 0.955 116.772 115.700 0.195 0.000 2.525 312 S HA 0.307 4.781 4.470 0.005 0.000 0.278 312 S C 1.003 175.683 174.600 0.134 0.000 1.234 312 S CA -0.637 57.609 58.200 0.077 0.000 1.058 312 S CB 0.765 64.035 63.200 0.117 0.000 0.983 312 S HN 0.510 nan 8.310 nan 0.000 0.495 313 L N 4.105 125.325 121.223 -0.005 0.000 2.465 313 L HA 0.150 4.493 4.340 0.005 0.000 0.224 313 L C 0.008 177.048 176.870 0.284 0.000 1.145 313 L CA 0.625 55.539 54.840 0.124 0.000 0.834 313 L CB -0.234 41.865 42.059 0.066 0.000 0.944 313 L HN 0.453 nan 8.230 nan 0.000 0.451 314 L N 0.810 122.169 121.223 0.226 0.000 2.296 314 L HA 0.274 4.617 4.340 0.005 0.000 0.286 314 L C -0.068 176.886 176.870 0.140 0.000 1.023 314 L CA -0.804 54.179 54.840 0.238 0.000 0.812 314 L CB 1.129 43.320 42.059 0.220 0.000 1.223 314 L HN 0.148 nan 8.230 nan 0.000 0.421 315 N N 0.673 119.419 118.700 0.076 0.000 2.366 315 N HA 0.077 4.820 4.740 0.005 0.000 0.277 315 N C 0.287 175.832 175.510 0.058 0.000 1.275 315 N CA -0.480 52.591 53.050 0.035 0.000 0.964 315 N CB 0.517 38.984 38.487 -0.034 0.000 1.167 315 N HN 0.383 nan 8.380 nan 0.000 0.568 316 D N -0.770 119.654 120.400 0.040 0.000 2.117 316 D HA -0.171 4.472 4.640 0.005 0.000 0.197 316 D C 1.344 177.686 176.300 0.069 0.000 0.987 316 D CA 1.207 55.238 54.000 0.053 0.000 0.829 316 D CB -0.211 40.610 40.800 0.035 0.000 0.961 316 D HN 0.787 nan 8.370 nan 0.000 0.460 317 E N 0.409 120.640 120.200 0.051 0.000 2.051 317 E HA -0.189 4.165 4.350 0.005 0.000 0.192 317 E C 1.251 177.938 176.600 0.145 0.000 0.991 317 E CA 1.143 57.586 56.400 0.072 0.000 0.799 317 E CB 0.170 29.883 29.700 0.023 0.000 0.748 317 E HN 0.163 nan 8.360 nan 0.000 0.449 318 D N 0.700 121.179 120.400 0.132 0.000 2.092 318 D HA -0.177 4.466 4.640 0.005 0.000 0.193 318 D C 1.898 178.418 176.300 0.367 0.000 0.994 318 D CA 1.223 55.392 54.000 0.282 0.000 0.828 318 D CB -0.216 40.741 40.800 0.262 0.000 0.963 318 D HN 0.190 nan 8.370 nan 0.000 0.450 319 K N 0.710 121.248 120.400 0.230 0.000 2.063 319 K HA -0.073 4.250 4.320 0.005 0.000 0.208 319 K C 2.182 178.880 176.600 0.164 0.000 1.048 319 K CA 1.169 57.567 56.287 0.184 0.000 0.928 319 K CB -0.142 32.434 32.500 0.126 0.000 0.713 319 K HN 0.041 nan 8.250 nan 0.000 0.442 320 A N 1.492 124.404 122.820 0.153 0.000 1.940 320 A HA -0.183 4.140 4.320 0.005 0.000 0.219 320 A C 1.670 179.338 177.584 0.140 0.000 1.176 320 A CA 1.625 53.737 52.037 0.125 0.000 0.631 320 A CB -0.172 18.892 19.000 0.105 0.000 0.814 320 A HN 0.132 nan 8.150 nan 0.000 0.446 321 K N -0.234 120.300 120.400 0.223 0.000 2.387 321 K HA 0.135 4.458 4.320 0.005 0.000 0.198 321 K C -0.021 176.616 176.600 0.061 0.000 1.022 321 K CA 0.080 56.478 56.287 0.185 0.000 1.128 321 K CB 0.158 32.861 32.500 0.338 0.000 0.853 321 K HN 0.447 nan 8.250 nan 0.000 0.523 322 N N 0.230 119.006 118.700 0.126 0.000 2.735 322 N HA -0.180 4.564 4.740 0.005 0.000 0.248 322 N C -1.305 174.196 175.510 -0.015 0.000 1.083 322 N CA 0.666 53.748 53.050 0.055 0.000 0.703 322 N CB -1.179 37.304 38.487 -0.006 0.000 1.005 322 N HN 0.264 nan 8.380 nan 0.000 0.550 323 W N 0.632 121.932 121.300 -0.001 0.000 2.264 323 W HA 0.317 4.980 4.660 0.005 0.000 0.331 323 W C 1.161 177.543 176.519 -0.229 0.000 1.364 323 W CA -0.110 57.162 57.345 -0.122 0.000 1.253 323 W CB 0.545 30.000 29.460 -0.008 0.000 1.215 323 W HN 0.044 nan 8.180 nan 0.000 0.561 324 V N 1.736 121.504 119.914 -0.244 0.000 3.159 324 V HA 0.688 4.811 4.120 0.005 0.000 0.308 324 V C -2.794 173.060 176.094 -0.400 0.000 1.190 324 V CA -3.527 58.616 62.300 -0.260 0.000 1.037 324 V CB 1.805 33.508 31.823 -0.200 0.000 1.060 324 V HN 0.225 nan 8.190 nan 0.000 0.437 325 P HA 0.604 nan 4.420 nan 0.000 0.274 325 P C -0.156 177.088 177.300 -0.094 0.000 1.237 325 P CA 0.333 63.279 63.100 -0.257 0.000 0.793 325 P CB 0.997 32.474 31.700 -0.371 0.000 0.977 326 G N -0.628 108.162 108.800 -0.017 0.000 2.742 326 G HA2 0.654 4.617 3.960 0.005 0.000 0.296 326 G HA3 0.654 4.617 3.960 0.005 0.000 0.296 326 G C -0.886 174.020 174.900 0.011 0.000 1.436 326 G CA -0.215 44.952 45.100 0.111 0.000 0.928 326 G HN 0.793 nan 8.290 nan 0.000 0.520 327 G N -0.520 108.252 108.800 -0.047 0.000 2.320 327 G HA2 0.349 4.313 3.960 0.005 0.000 0.274 327 G HA3 0.349 4.313 3.960 0.005 0.000 0.274 327 G C -0.589 174.219 174.900 -0.153 0.000 1.324 327 G CA 0.072 45.162 45.100 -0.016 0.000 0.957 327 G HN 0.700 nan 8.290 nan 0.000 0.481 328 Y N -0.032 120.374 120.300 0.178 0.000 3.052 328 Y HA 0.388 4.936 4.550 -0.003 0.000 0.176 328 Y C 1.617 177.673 175.900 0.260 0.000 0.916 328 Y CA 0.202 58.405 58.100 0.171 0.000 1.720 328 Y CB 0.263 38.628 38.460 -0.158 0.000 1.299 328 Y HN 0.308 nan 8.280 nan 0.000 0.428 329 N N 2.988 121.887 118.700 0.331 0.000 3.050 329 N HA 0.111 4.854 4.740 0.005 0.000 0.289 329 N C 0.575 176.211 175.510 0.211 0.000 1.209 329 N CA 0.231 53.444 53.050 0.271 0.000 1.154 329 N CB 0.157 38.762 38.487 0.196 0.000 1.444 329 N HN 0.492 nan 8.380 nan 0.000 0.529 330 L N -0.964 120.346 121.223 0.145 0.000 2.607 330 L HA 0.289 4.632 4.340 0.005 0.000 0.228 330 L C 0.326 177.021 176.870 -0.291 0.000 1.123 330 L CA -0.037 54.818 54.840 0.025 0.000 0.890 330 L CB 0.256 42.311 42.059 -0.007 0.000 1.103 330 L HN -0.076 nan 8.230 nan 0.000 0.468 331 V N -2.437 117.381 119.914 -0.161 0.000 3.074 331 V HA 1.043 5.166 4.120 0.005 0.000 0.314 331 V C -0.091 175.962 176.094 -0.069 0.000 1.117 331 V CA 0.051 62.258 62.300 -0.154 0.000 1.014 331 V CB 1.247 33.016 31.823 -0.089 0.000 1.057 331 V HN 0.113 nan 8.190 nan 0.000 0.438 332 G N 0.860 109.658 108.800 -0.003 0.000 2.718 332 G HA2 0.672 4.635 3.960 0.005 0.000 0.295 332 G HA3 0.672 4.635 3.960 0.005 0.000 0.295 332 G C -2.254 172.753 174.900 0.178 0.000 1.421 332 G CA -0.747 44.390 45.100 0.062 0.000 0.902 332 G HN 1.232 nan 8.290 nan 0.000 0.501 333 L N 0.994 122.317 121.223 0.168 0.000 2.381 333 L HA 0.532 4.876 4.340 0.005 0.000 0.274 333 L C -0.476 176.530 176.870 0.227 0.000 0.988 333 L CA -0.837 54.132 54.840 0.215 0.000 0.824 333 L CB 1.862 44.017 42.059 0.160 0.000 1.263 333 L HN 0.712 nan 8.230 nan 0.000 0.410 334 H N 5.091 124.294 119.070 0.222 0.000 2.846 334 H HA 0.279 4.838 4.556 0.005 0.000 0.278 334 H C 0.496 175.881 175.328 0.096 0.000 1.117 334 H CA 0.003 56.140 56.048 0.150 0.000 1.406 334 H CB 0.980 30.887 29.762 0.241 0.000 1.445 334 H HN 0.757 nan 8.280 nan 0.000 0.469 335 R N 3.072 123.453 120.500 -0.198 0.000 2.066 335 R HA -0.101 4.242 4.340 0.005 0.000 0.232 335 R C 2.241 178.469 176.300 -0.119 0.000 1.131 335 R CA 1.360 57.396 56.100 -0.107 0.000 0.955 335 R CB -0.068 30.177 30.300 -0.092 0.000 0.851 335 R HN 0.610 nan 8.270 nan 0.000 0.432 336 A N 0.918 123.584 122.820 -0.257 0.000 1.972 336 A HA -0.175 4.148 4.320 0.005 0.000 0.219 336 A C 2.149 179.747 177.584 0.022 0.000 1.169 336 A CA 2.031 54.000 52.037 -0.114 0.000 0.635 336 A CB -0.319 18.607 19.000 -0.123 0.000 0.810 336 A HN 0.458 nan 8.150 nan 0.000 0.446 337 S N -3.063 112.726 115.700 0.148 0.000 2.497 337 S HA 0.402 4.875 4.470 0.005 0.000 0.218 337 S C 1.474 176.137 174.600 0.106 0.000 1.023 337 S CA 1.144 59.454 58.200 0.184 0.000 0.913 337 S CB 0.001 63.382 63.200 0.301 0.000 0.800 337 S HN 1.909 nan 8.310 nan 0.000 0.505 338 G N 1.766 110.629 108.800 0.105 0.000 2.148 338 G HA2 -0.270 3.694 3.960 0.005 0.000 0.254 338 G HA3 -0.270 3.694 3.960 0.005 0.000 0.254 338 G C 0.052 174.973 174.900 0.035 0.000 0.981 338 G CA -0.006 45.129 45.100 0.059 0.000 0.670 338 G HN 0.581 nan 8.290 nan 0.000 0.528 339 R N -0.174 120.373 120.500 0.077 0.000 2.401 339 R HA 0.472 4.816 4.340 0.005 0.000 0.299 339 R C 0.558 176.817 176.300 -0.069 0.000 1.064 339 R CA 0.055 56.120 56.100 -0.058 0.000 1.000 339 R CB 0.644 30.876 30.300 -0.113 0.000 0.973 339 R HN 0.434 nan 8.270 nan 0.000 0.438 340 M N 3.474 122.961 119.600 -0.189 0.000 2.336 340 M HA 0.312 4.796 4.480 0.005 0.000 0.342 340 M C -1.515 174.589 176.300 -0.327 0.000 1.128 340 M CA -0.634 54.598 55.300 -0.112 0.000 1.016 340 M CB 1.010 33.574 32.600 -0.061 0.000 1.665 340 M HN 0.426 nan 8.290 nan 0.000 0.445 341 Y N 3.286 123.545 120.300 -0.068 0.000 2.377 341 Y HA 0.666 5.218 4.550 0.005 0.000 0.339 341 Y C -0.594 175.172 175.900 -0.224 0.000 1.011 341 Y CA -0.747 57.274 58.100 -0.131 0.000 1.093 341 Y CB 1.740 40.099 38.460 -0.169 0.000 1.201 341 Y HN 0.380 nan 8.280 nan 0.000 0.455 342 V N 3.919 123.755 119.914 -0.129 0.000 2.711 342 V HA 0.322 4.446 4.120 0.005 0.000 0.304 342 V C -0.783 175.182 176.094 -0.215 0.000 1.097 342 V CA -1.537 60.620 62.300 -0.237 0.000 0.906 342 V CB 1.516 33.233 31.823 -0.177 0.000 1.015 342 V HN 0.576 nan 8.190 nan 0.000 0.427 343 F N 5.100 124.990 119.950 -0.100 0.000 2.495 343 F HA 0.530 5.059 4.527 0.003 0.000 0.365 343 F C 0.545 176.235 175.800 -0.185 0.000 1.090 343 F CA 0.075 58.017 58.000 -0.098 0.000 1.235 343 F CB 0.717 39.687 39.000 -0.049 0.000 1.119 343 F HN 0.244 nan 8.300 nan 0.000 0.562 344 M N 4.359 123.972 119.600 0.022 0.000 2.572 344 M HA 0.361 4.844 4.480 0.005 0.000 0.299 344 M C -0.610 175.797 176.300 0.178 0.000 1.205 344 M CA -0.635 54.571 55.300 -0.156 0.000 0.876 344 M CB 2.461 34.541 32.600 -0.867 0.000 1.728 344 M HN 0.645 nan 8.290 nan 0.000 0.458 345 H N -0.055 119.035 119.070 0.033 0.000 2.930 345 H HA 0.676 5.235 4.556 0.005 0.000 0.371 345 H C -3.280 171.686 175.328 -0.604 0.000 1.169 345 H CA -1.789 54.145 56.048 -0.190 0.000 1.157 345 H CB 1.903 31.625 29.762 -0.068 0.000 1.789 345 H HN 0.288 nan 8.280 nan 0.000 0.547 346 P HA 0.057 nan 4.420 nan 0.000 0.279 346 P C -0.469 176.573 177.300 -0.429 0.000 1.282 346 P CA -0.067 62.332 63.100 -1.168 0.000 0.788 346 P CB 0.754 31.745 31.700 -1.182 0.000 1.139 347 D N -2.642 117.570 120.400 -0.314 0.000 2.772 347 D HA -0.126 4.517 4.640 0.005 0.000 0.233 347 D C 0.742 176.991 176.300 -0.085 0.000 1.143 347 D CA 1.295 55.218 54.000 -0.129 0.000 0.700 347 D CB -1.988 38.768 40.800 -0.073 0.000 1.076 347 D HN 0.639 nan 8.370 nan 0.000 0.430 348 G N 0.457 109.182 108.800 -0.126 0.000 2.491 348 G HA2 0.375 4.339 3.960 0.005 0.000 0.242 348 G HA3 0.375 4.339 3.960 0.005 0.000 0.242 348 G C 0.477 175.355 174.900 -0.037 0.000 1.266 348 G CA 0.213 45.252 45.100 -0.101 0.000 0.844 348 G HN 0.420 nan 8.290 nan 0.000 0.571 349 K N 0.066 120.440 120.400 -0.044 0.000 2.680 349 K HA 0.421 4.744 4.320 0.005 0.000 0.295 349 K C -1.094 175.510 176.600 0.007 0.000 1.052 349 K CA -1.055 55.239 56.287 0.012 0.000 0.863 349 K CB 0.882 33.381 32.500 -0.000 0.000 1.549 349 K HN 0.338 nan 8.250 nan 0.000 0.391 350 E N 0.240 120.475 120.200 0.060 0.000 2.493 350 E HA 0.221 4.574 4.350 0.005 0.000 0.255 350 E C 0.759 177.376 176.600 0.029 0.000 0.999 350 E CA 2.257 58.703 56.400 0.078 0.000 0.934 350 E CB -0.226 29.528 29.700 0.090 0.000 0.940 350 E HN 0.846 nan 8.360 nan 0.000 0.473 351 G N 2.999 111.837 108.800 0.062 0.000 2.179 351 G HA2 -0.264 3.699 3.960 0.005 0.000 0.220 351 G HA3 -0.264 3.699 3.960 0.005 0.000 0.220 351 G C 0.702 175.434 174.900 -0.280 0.000 0.990 351 G CA 0.498 45.584 45.100 -0.022 0.000 0.646 351 G HN 0.899 nan 8.290 nan 0.000 0.517 352 T N -1.614 112.693 114.554 -0.412 0.000 3.134 352 T HA 0.244 4.597 4.350 0.005 0.000 0.260 352 T C 1.737 176.113 174.700 -0.541 0.000 1.027 352 T CA 0.849 62.343 62.100 -1.009 0.000 0.913 352 T CB -0.496 67.634 68.868 -1.230 0.000 1.046 352 T HN 0.713 nan 8.240 nan 0.000 0.553 353 H N 1.088 119.951 119.070 -0.344 0.000 2.546 353 H HA 0.237 4.792 4.556 -0.001 0.000 0.277 353 H C 0.939 176.230 175.328 -0.062 0.000 1.004 353 H CA 0.416 56.312 56.048 -0.254 0.000 1.231 353 H CB -0.083 29.118 29.762 -0.935 0.000 1.382 353 H HN 0.398 nan 8.280 nan 0.000 0.580 354 K N 0.293 120.492 120.400 -0.334 0.000 2.414 354 K HA 0.154 4.478 4.320 0.005 0.000 0.204 354 K C -0.613 175.963 176.600 -0.041 0.000 1.026 354 K CA -0.531 55.586 56.287 -0.285 0.000 1.108 354 K CB 0.475 32.713 32.500 -0.437 0.000 0.855 354 K HN -0.065 nan 8.250 nan 0.000 0.517 355 F N 2.451 122.182 119.950 -0.365 0.000 2.518 355 F HA 0.122 4.650 4.527 0.002 0.000 0.359 355 F C -1.742 173.862 175.800 -0.326 0.000 1.118 355 F CA -2.803 54.936 58.000 -0.436 0.000 1.287 355 F CB -0.121 38.360 39.000 -0.865 0.000 1.132 355 F HN -0.086 nan 8.300 nan 0.000 0.587 356 P HA 0.074 nan 4.420 nan 0.000 0.267 356 P C -1.040 176.194 177.300 -0.110 0.000 1.201 356 P CA -0.201 62.803 63.100 -0.160 0.000 0.775 356 P CB 0.378 31.966 31.700 -0.187 0.000 0.854 357 A N 2.725 125.440 122.820 -0.176 0.000 2.491 357 A HA 0.346 4.669 4.320 0.005 0.000 0.261 357 A C 1.544 179.159 177.584 0.052 0.000 1.101 357 A CA 0.462 52.477 52.037 -0.037 0.000 0.772 357 A CB -0.503 18.394 19.000 -0.172 0.000 1.043 357 A HN 0.599 nan 8.150 nan 0.000 0.501 358 A N 2.783 125.703 122.820 0.167 0.000 1.929 358 A HA 0.128 4.451 4.320 0.005 0.000 0.216 358 A C 0.859 178.626 177.584 0.305 0.000 1.176 358 A CA 1.290 53.455 52.037 0.214 0.000 0.628 358 A CB -0.051 19.081 19.000 0.220 0.000 0.816 358 A HN 0.833 nan 8.150 nan 0.000 0.444 359 E N -1.658 118.771 120.200 0.381 0.000 2.408 359 E HA 0.576 4.929 4.350 0.005 0.000 0.275 359 E C -1.607 175.196 176.600 0.339 0.000 0.935 359 E CA -0.711 55.916 56.400 0.380 0.000 0.775 359 E CB 1.915 31.924 29.700 0.515 0.000 1.277 359 E HN 0.257 nan 8.360 nan 0.000 0.455 360 I N 1.484 122.256 120.570 0.337 0.000 2.339 360 I HA 0.312 4.486 4.170 0.005 0.000 0.290 360 I C -0.826 175.516 176.117 0.375 0.000 0.994 360 I CA -0.696 60.785 61.300 0.302 0.000 1.191 360 I CB 0.605 38.725 38.000 0.202 0.000 1.343 360 I HN 0.241 nan 8.210 nan 0.000 0.458 361 W N 5.597 126.879 121.300 -0.030 0.000 2.438 361 W HA 0.525 5.190 4.660 0.009 0.000 0.324 361 W C -0.517 175.891 176.519 -0.185 0.000 1.119 361 W CA -0.998 56.279 57.345 -0.114 0.000 1.221 361 W CB 1.137 30.517 29.460 -0.134 0.000 1.253 361 W HN 0.011 nan 8.180 nan 0.000 0.555 362 V N 5.834 125.717 119.914 -0.053 0.000 2.357 362 V HA 0.406 4.530 4.120 0.005 0.000 0.284 362 V C 0.037 175.994 176.094 -0.228 0.000 1.018 362 V CA -0.906 61.193 62.300 -0.335 0.000 0.841 362 V CB 0.915 32.509 31.823 -0.381 0.000 0.991 362 V HN 0.332 nan 8.190 nan 0.000 0.437 363 M N 3.293 122.762 119.600 -0.218 0.000 2.364 363 M HA 0.447 4.930 4.480 0.005 0.000 0.334 363 M C -0.443 175.799 176.300 -0.096 0.000 1.107 363 M CA -0.625 54.636 55.300 -0.066 0.000 0.988 363 M CB 1.572 34.224 32.600 0.087 0.000 1.673 363 M HN 0.545 nan 8.290 nan 0.000 0.441 364 D N 2.486 122.836 120.400 -0.082 0.000 2.365 364 D HA 0.124 4.767 4.640 0.005 0.000 0.237 364 D C 0.945 177.169 176.300 -0.127 0.000 1.190 364 D CA 0.166 54.105 54.000 -0.102 0.000 0.867 364 D CB 1.159 41.892 40.800 -0.112 0.000 1.050 364 D HN 0.748 nan 8.370 nan 0.000 0.491 365 T N 0.590 115.076 114.554 -0.113 0.000 3.055 365 T HA -0.047 4.306 4.350 0.005 0.000 0.265 365 T C 1.856 176.406 174.700 -0.250 0.000 1.111 365 T CA 1.246 63.246 62.100 -0.167 0.000 1.118 365 T CB 0.081 68.824 68.868 -0.209 0.000 0.909 365 T HN 0.358 nan 8.240 nan 0.000 0.501 366 K N 1.983 122.274 120.400 -0.182 0.000 2.021 366 K HA 0.031 4.354 4.320 0.005 0.000 0.205 366 K C 2.571 179.033 176.600 -0.230 0.000 1.047 366 K CA 1.776 57.961 56.287 -0.170 0.000 0.943 366 K CB -1.664 30.774 32.500 -0.103 0.000 0.725 366 K HN 0.694 nan 8.250 nan 0.000 0.439 367 T N -1.915 112.508 114.554 -0.219 0.000 3.088 367 T HA 0.086 4.439 4.350 0.005 0.000 0.259 367 T C 0.745 175.247 174.700 -0.330 0.000 1.122 367 T CA 0.867 62.832 62.100 -0.225 0.000 1.095 367 T CB -0.327 68.448 68.868 -0.155 0.000 0.930 367 T HN 0.560 nan 8.240 nan 0.000 0.508 368 K N 0.711 120.814 120.400 -0.495 0.000 3.129 368 K HA -0.129 4.195 4.320 0.005 0.000 0.273 368 K C -0.677 175.754 176.600 -0.281 0.000 1.123 368 K CA 0.507 56.302 56.287 -0.819 0.000 0.800 368 K CB -1.189 30.590 32.500 -1.202 0.000 1.238 368 K HN 0.498 nan 8.250 nan 0.000 0.492 369 Q N 0.530 120.240 119.800 -0.151 0.000 2.377 369 Q HA 0.333 4.676 4.340 0.005 0.000 0.271 369 Q C -0.283 175.686 176.000 -0.053 0.000 1.077 369 Q CA -0.831 54.930 55.803 -0.070 0.000 0.820 369 Q CB 1.839 30.516 28.738 -0.102 0.000 1.347 369 Q HN 0.210 nan 8.270 nan 0.000 0.444 370 R N 0.844 121.298 120.500 -0.077 0.000 2.442 370 R HA 0.164 4.508 4.340 0.005 0.000 0.291 370 R C 0.804 177.000 176.300 -0.174 0.000 1.069 370 R CA 0.172 56.182 56.100 -0.149 0.000 1.022 370 R CB 0.424 30.539 30.300 -0.309 0.000 0.976 370 R HN 0.565 nan 8.270 nan 0.000 0.443 371 V N 0.617 120.431 119.914 -0.167 0.000 3.645 371 V HA 0.532 4.655 4.120 0.005 0.000 0.275 371 V C 0.133 176.137 176.094 -0.150 0.000 1.356 371 V CA 0.604 62.815 62.300 -0.148 0.000 1.051 371 V CB 0.273 32.023 31.823 -0.122 0.000 0.828 371 V HN 0.700 nan 8.190 nan 0.000 0.441 372 A N 1.280 123.994 122.820 -0.177 0.000 2.604 372 A HA 0.890 5.213 4.320 0.005 0.000 0.295 372 A C -0.770 176.701 177.584 -0.188 0.000 1.067 372 A CA -0.797 51.149 52.037 -0.152 0.000 0.683 372 A CB 1.545 20.493 19.000 -0.086 0.000 1.281 372 A HN 0.674 nan 8.150 nan 0.000 0.407 373 R N 0.698 121.101 120.500 -0.163 0.000 2.604 373 R HA 0.825 5.168 4.340 0.005 0.000 0.281 373 R C -1.254 175.049 176.300 0.005 0.000 1.020 373 R CA -0.544 55.486 56.100 -0.116 0.000 0.899 373 R CB 1.267 31.344 30.300 -0.372 0.000 1.205 373 R HN 1.248 nan 8.270 nan 0.000 0.450 374 I N -2.160 118.474 120.570 0.106 0.000 3.095 374 I HA 0.604 4.777 4.170 0.005 0.000 0.310 374 I C -2.862 173.364 176.117 0.181 0.000 1.196 374 I CA -3.318 58.057 61.300 0.125 0.000 0.985 374 I CB 2.627 40.699 38.000 0.119 0.000 1.250 374 I HN 0.345 nan 8.210 nan 0.000 0.446 375 P HA 0.109 nan 4.420 nan 0.000 0.266 375 P C 0.680 178.101 177.300 0.202 0.000 1.195 375 P CA 0.193 63.405 63.100 0.187 0.000 0.768 375 P CB 0.795 32.588 31.700 0.154 0.000 0.838 376 G N 3.092 112.005 108.800 0.188 0.000 2.551 376 G HA2 -0.150 3.813 3.960 0.005 0.000 0.216 376 G HA3 -0.150 3.813 3.960 0.005 0.000 0.216 376 G C 0.447 175.396 174.900 0.083 0.000 1.137 376 G CA -0.199 44.991 45.100 0.151 0.000 0.798 376 G HN 0.543 nan 8.290 nan 0.000 0.536 377 R N -0.001 120.549 120.500 0.083 0.000 3.627 377 R HA -0.166 4.178 4.340 0.005 0.000 0.281 377 R C -0.081 176.201 176.300 -0.030 0.000 1.140 377 R CA 0.559 56.686 56.100 0.044 0.000 0.761 377 R CB -1.915 28.435 30.300 0.084 0.000 1.181 377 R HN 0.354 nan 8.270 nan 0.000 0.472 378 D N -2.811 117.552 120.400 -0.061 0.000 2.911 378 D HA -0.205 4.438 4.640 0.005 0.000 0.227 378 D C 0.333 176.506 176.300 -0.211 0.000 1.164 378 D CA 1.676 55.602 54.000 -0.122 0.000 0.782 378 D CB -1.079 39.661 40.800 -0.101 0.000 1.094 378 D HN 0.690 nan 8.370 nan 0.000 0.425 379 A N -0.337 122.289 122.820 -0.323 0.000 2.445 379 A HA 0.468 4.791 4.320 0.005 0.000 0.242 379 A C 1.395 178.497 177.584 -0.803 0.000 1.075 379 A CA 0.043 51.755 52.037 -0.541 0.000 0.777 379 A CB 0.480 19.108 19.000 -0.620 0.000 1.013 379 A HN 0.273 nan 8.150 nan 0.000 0.493 380 L N 0.470 121.401 121.223 -0.486 0.000 2.653 380 L HA 0.198 4.541 4.340 0.005 0.000 0.230 380 L C 0.483 177.445 176.870 0.154 0.000 1.055 380 L CA 0.431 55.168 54.840 -0.171 0.000 0.880 380 L CB 0.442 42.526 42.059 0.042 0.000 1.195 380 L HN 0.625 nan 8.230 nan 0.000 0.492 381 S N 0.223 116.058 115.700 0.226 0.000 2.569 381 S HA 0.783 5.256 4.470 0.005 0.000 0.280 381 S C -0.680 174.193 174.600 0.456 0.000 1.111 381 S CA -0.639 57.800 58.200 0.398 0.000 0.887 381 S CB 2.516 65.813 63.200 0.161 0.000 1.095 381 S HN 0.166 nan 8.310 nan 0.000 0.476 382 M N 0.073 119.857 119.600 0.307 0.000 2.716 382 M HA 0.866 5.350 4.480 0.005 0.000 0.278 382 M C -0.981 175.376 176.300 0.095 0.000 1.281 382 M CA -0.537 54.870 55.300 0.180 0.000 0.814 382 M CB 2.086 34.696 32.600 0.017 0.000 1.719 382 M HN 0.519 nan 8.290 nan 0.000 0.457 383 T N 0.566 115.171 114.554 0.084 0.000 2.889 383 T HA 0.688 5.041 4.350 0.005 0.000 0.315 383 T C -1.935 172.862 174.700 0.161 0.000 1.291 383 T CA -0.661 61.508 62.100 0.115 0.000 1.028 383 T CB 1.643 70.594 68.868 0.138 0.000 1.235 383 T HN 0.621 nan 8.240 nan 0.000 0.491 384 I N 2.935 123.587 120.570 0.137 0.000 2.474 384 I HA 0.432 4.605 4.170 0.005 0.000 0.294 384 I C -0.383 175.735 176.117 0.003 0.000 1.005 384 I CA -0.701 60.635 61.300 0.059 0.000 1.113 384 I CB 1.713 39.707 38.000 -0.009 0.000 1.289 384 I HN 0.766 nan 8.210 nan 0.000 0.436 385 D N 4.253 124.512 120.400 -0.235 0.000 2.392 385 D HA 0.240 4.883 4.640 0.005 0.000 0.228 385 D C 0.930 177.081 176.300 -0.248 0.000 1.074 385 D CA -0.317 53.392 54.000 -0.486 0.000 0.838 385 D CB 1.255 41.300 40.800 -1.257 0.000 1.067 385 D HN 0.271 nan 8.370 nan 0.000 0.511 386 Q N 2.259 121.962 119.800 -0.161 0.000 2.167 386 Q HA -0.146 4.198 4.340 0.005 0.000 0.202 386 Q C 1.313 177.247 176.000 -0.110 0.000 0.970 386 Q CA 1.248 56.973 55.803 -0.130 0.000 0.855 386 Q CB 0.010 28.674 28.738 -0.123 0.000 0.911 386 Q HN 0.594 nan 8.270 nan 0.000 0.438 387 Q N -0.064 119.660 119.800 -0.126 0.000 2.187 387 Q HA -0.007 4.336 4.340 0.005 0.000 0.199 387 Q C 1.274 177.229 176.000 -0.076 0.000 0.957 387 Q CA 0.982 56.733 55.803 -0.087 0.000 0.857 387 Q CB 0.245 28.939 28.738 -0.073 0.000 0.929 387 Q HN 0.067 nan 8.270 nan 0.000 0.453 388 R N 0.133 120.552 120.500 -0.135 0.000 2.437 388 R HA 0.224 4.567 4.340 0.005 0.000 0.257 388 R C -0.692 175.571 176.300 -0.062 0.000 0.927 388 R CA -0.050 55.994 56.100 -0.093 0.000 1.078 388 R CB 0.381 30.605 30.300 -0.126 0.000 1.161 388 R HN 0.132 nan 8.270 nan 0.000 0.529 389 N N 0.933 119.611 118.700 -0.036 0.000 2.727 389 N HA -0.205 4.539 4.740 0.005 0.000 0.251 389 N C -1.064 174.423 175.510 -0.038 0.000 1.040 389 N CA 0.919 53.997 53.050 0.046 0.000 0.712 389 N CB -1.282 37.263 38.487 0.096 0.000 0.912 389 N HN 0.232 nan 8.380 nan 0.000 0.545 390 L N -0.242 120.916 121.223 -0.109 0.000 2.323 390 L HA 0.686 5.029 4.340 0.005 0.000 0.265 390 L C 0.263 177.116 176.870 -0.028 0.000 1.012 390 L CA -0.715 54.084 54.840 -0.068 0.000 0.820 390 L CB 2.217 44.208 42.059 -0.114 0.000 1.334 390 L HN 0.155 nan 8.230 nan 0.000 0.427 391 M N 2.704 122.338 119.600 0.057 0.000 2.327 391 M HA 0.566 5.049 4.480 0.005 0.000 0.298 391 M C -1.966 174.464 176.300 0.217 0.000 1.065 391 M CA -0.479 54.856 55.300 0.059 0.000 0.916 391 M CB 1.968 34.451 32.600 -0.196 0.000 1.630 391 M HN 0.462 nan 8.290 nan 0.000 0.442 392 L N 3.619 124.954 121.223 0.186 0.000 2.322 392 L HA 0.724 5.067 4.340 0.005 0.000 0.279 392 L C 0.126 177.101 176.870 0.175 0.000 1.036 392 L CA -0.665 54.246 54.840 0.119 0.000 0.807 392 L CB 1.926 43.923 42.059 -0.104 0.000 1.226 392 L HN 0.820 nan 8.230 nan 0.000 0.433 393 T N 0.454 115.150 114.554 0.235 0.000 2.916 393 T HA 0.782 5.135 4.350 0.005 0.000 0.292 393 T C -1.012 173.767 174.700 0.131 0.000 1.064 393 T CA -0.804 61.462 62.100 0.276 0.000 1.011 393 T CB 2.216 71.337 68.868 0.421 0.000 1.152 393 T HN 0.394 nan 8.240 nan 0.000 0.510 394 L N 1.805 123.079 121.223 0.085 0.000 2.505 394 L HA 0.595 4.939 4.340 0.005 0.000 0.266 394 L C -0.599 176.235 176.870 -0.061 0.000 0.954 394 L CA -0.339 54.499 54.840 -0.003 0.000 0.852 394 L CB 2.112 44.168 42.059 -0.006 0.000 1.282 394 L HN 0.869 nan 8.230 nan 0.000 0.403 395 D N 1.961 122.313 120.400 -0.079 0.000 2.363 395 D HA 0.399 5.042 4.640 0.005 0.000 0.214 395 D C 1.099 177.337 176.300 -0.105 0.000 1.093 395 D CA 0.566 54.500 54.000 -0.109 0.000 0.837 395 D CB 0.819 41.560 40.800 -0.098 0.000 0.948 395 D HN 0.959 nan 8.370 nan 0.000 0.507 396 G N -0.835 107.905 108.800 -0.099 0.000 2.391 396 G HA2 -0.161 3.802 3.960 0.005 0.000 0.204 396 G HA3 -0.161 3.802 3.960 0.005 0.000 0.204 396 G C 1.080 175.934 174.900 -0.077 0.000 1.012 396 G CA 0.051 45.086 45.100 -0.109 0.000 0.651 396 G HN 0.756 nan 8.290 nan 0.000 0.494 397 G N -0.326 108.435 108.800 -0.064 0.000 2.599 397 G HA2 0.353 4.316 3.960 0.005 0.000 0.196 397 G HA3 0.353 4.316 3.960 0.005 0.000 0.196 397 G C 0.115 174.982 174.900 -0.055 0.000 1.148 397 G CA 0.579 45.653 45.100 -0.044 0.000 0.809 397 G HN 0.452 nan 8.290 nan 0.000 0.764 398 N N 0.359 119.018 118.700 -0.069 0.000 2.269 398 N HA 0.559 5.302 4.740 0.005 0.000 0.304 398 N C -1.375 174.083 175.510 -0.086 0.000 1.072 398 N CA -0.260 52.739 53.050 -0.085 0.000 0.802 398 N CB 3.034 41.480 38.487 -0.069 0.000 1.348 398 N HN -0.143 nan 8.380 nan 0.000 0.484 399 V N 2.144 121.988 119.914 -0.117 0.000 2.417 399 V HA 0.353 4.476 4.120 0.005 0.000 0.291 399 V C -0.240 175.806 176.094 -0.080 0.000 1.024 399 V CA -0.854 61.386 62.300 -0.099 0.000 0.861 399 V CB 1.352 33.082 31.823 -0.155 0.000 0.985 399 V HN 0.549 nan 8.190 nan 0.000 0.436 400 N N 3.238 121.921 118.700 -0.029 0.000 2.399 400 N HA 0.536 5.279 4.740 0.005 0.000 0.295 400 N C -0.937 174.532 175.510 -0.069 0.000 1.048 400 N CA -0.367 52.636 53.050 -0.079 0.000 0.886 400 N CB 2.576 41.041 38.487 -0.036 0.000 1.185 400 N HN 0.360 nan 8.380 nan 0.000 0.487 401 V N 3.038 122.851 119.914 -0.168 0.000 2.357 401 V HA 0.365 4.488 4.120 0.005 0.000 0.284 401 V C -0.954 175.035 176.094 -0.175 0.000 1.018 401 V CA -0.596 61.668 62.300 -0.059 0.000 0.841 401 V CB -0.010 31.837 31.823 0.039 0.000 0.991 401 V HN 0.507 nan 8.190 nan 0.000 0.437 402 Y N 1.744 122.070 120.300 0.043 0.000 2.393 402 Y HA 0.477 5.030 4.550 0.005 0.000 0.341 402 Y C 0.161 176.068 175.900 0.012 0.000 0.988 402 Y CA -1.036 57.082 58.100 0.030 0.000 1.078 402 Y CB 1.594 40.064 38.460 0.017 0.000 1.203 402 Y HN 0.641 nan 8.280 nan 0.000 0.453 403 D N 3.773 124.274 120.400 0.170 0.000 2.317 403 D HA 0.154 4.798 4.640 0.005 0.000 0.252 403 D C 0.214 176.558 176.300 0.073 0.000 1.174 403 D CA -0.156 53.901 54.000 0.095 0.000 0.866 403 D CB 0.625 41.471 40.800 0.076 0.000 1.127 403 D HN 0.604 nan 8.370 nan 0.000 0.467 404 I N 1.010 121.576 120.570 -0.007 0.000 3.856 404 I HA 0.183 4.356 4.170 0.005 0.000 0.330 404 I C 1.093 177.120 176.117 -0.151 0.000 1.546 404 I CA -0.437 60.820 61.300 -0.072 0.000 1.132 404 I CB 0.175 38.050 38.000 -0.208 0.000 1.157 404 I HN 0.204 nan 8.210 nan 0.000 0.440 405 S N -0.312 115.343 115.700 -0.076 0.000 2.447 405 S HA 0.041 4.514 4.470 0.005 0.000 0.233 405 S C 0.915 175.484 174.600 -0.052 0.000 1.006 405 S CA 0.452 58.614 58.200 -0.064 0.000 0.957 405 S CB -0.294 62.905 63.200 -0.002 0.000 0.773 405 S HN 0.578 nan 8.310 nan 0.000 0.507 406 Q N 0.481 120.261 119.800 -0.033 0.000 2.297 406 Q HA 0.453 4.796 4.340 0.005 0.000 0.269 406 Q C -2.216 173.773 176.000 -0.017 0.000 1.051 406 Q CA -2.458 53.334 55.803 -0.019 0.000 0.869 406 Q CB 0.722 29.460 28.738 -0.000 0.000 1.346 406 Q HN -0.014 nan 8.270 nan 0.000 0.457 407 P HA -0.188 nan 4.420 nan 0.000 0.216 407 P C -0.156 177.138 177.300 -0.010 0.000 1.154 407 P CA 1.410 64.491 63.100 -0.033 0.000 0.865 407 P CB 0.359 32.030 31.700 -0.048 0.000 0.789 408 E N 0.097 120.299 120.200 0.004 0.000 2.130 408 E HA 0.199 4.552 4.350 0.005 0.000 0.284 408 E C -2.301 174.338 176.600 0.066 0.000 1.018 408 E CA -2.767 53.648 56.400 0.026 0.000 0.817 408 E CB 0.454 30.164 29.700 0.016 0.000 1.078 408 E HN 0.030 nan 8.360 nan 0.000 0.396 409 P HA 0.066 nan 4.420 nan 0.000 0.271 409 P C -1.302 176.121 177.300 0.206 0.000 1.218 409 P CA 0.028 63.212 63.100 0.140 0.000 0.780 409 P CB 0.572 32.305 31.700 0.056 0.000 0.901 410 K N 1.890 122.431 120.400 0.234 0.000 2.323 410 K HA 0.388 4.711 4.320 0.005 0.000 0.259 410 K C -0.778 175.931 176.600 0.182 0.000 0.947 410 K CA -1.050 55.350 56.287 0.188 0.000 0.819 410 K CB 1.409 33.969 32.500 0.101 0.000 1.109 410 K HN 0.280 nan 8.250 nan 0.000 0.429 411 L N 5.021 126.291 121.223 0.078 0.000 2.418 411 L HA 0.096 4.439 4.340 0.005 0.000 0.274 411 L C 0.395 177.180 176.870 -0.141 0.000 1.135 411 L CA 0.499 55.195 54.840 -0.240 0.000 0.870 411 L CB 0.168 42.089 42.059 -0.229 0.000 1.154 411 L HN 0.754 nan 8.230 nan 0.000 0.462 412 L N 4.926 126.053 121.223 -0.161 0.000 2.221 412 L HA 0.264 4.607 4.340 0.005 0.000 0.202 412 L C 0.812 177.645 176.870 -0.063 0.000 1.074 412 L CA 0.247 55.052 54.840 -0.059 0.000 0.795 412 L CB -0.272 41.792 42.059 0.008 0.000 0.960 412 L HN 0.784 nan 8.230 nan 0.000 0.458 413 R N -1.599 118.838 120.500 -0.105 0.000 2.774 413 R HA 0.381 4.724 4.340 0.005 0.000 0.279 413 R C -1.576 174.659 176.300 -0.108 0.000 1.022 413 R CA -0.714 55.338 56.100 -0.080 0.000 0.855 413 R CB 1.099 31.380 30.300 -0.032 0.000 1.279 413 R HN -0.307 nan 8.270 nan 0.000 0.485 414 T N 1.704 116.207 114.554 -0.085 0.000 2.824 414 T HA 0.512 4.866 4.350 0.005 0.000 0.282 414 T C -0.277 174.374 174.700 -0.082 0.000 0.993 414 T CA -0.642 61.405 62.100 -0.089 0.000 0.967 414 T CB 1.046 69.867 68.868 -0.078 0.000 0.960 414 T HN 0.380 nan 8.240 nan 0.000 0.441 415 I N 3.542 124.043 120.570 -0.114 0.000 2.306 415 I HA 0.245 4.419 4.170 0.005 0.000 0.288 415 I C 0.390 176.411 176.117 -0.159 0.000 1.036 415 I CA -0.776 60.429 61.300 -0.158 0.000 1.221 415 I CB 0.758 38.585 38.000 -0.289 0.000 1.385 415 I HN 0.431 nan 8.210 nan 0.000 0.472 416 E N 5.061 125.200 120.200 -0.102 0.000 2.313 416 E HA 0.262 4.615 4.350 0.005 0.000 0.276 416 E C 0.905 177.463 176.600 -0.070 0.000 1.031 416 E CA -0.128 56.226 56.400 -0.076 0.000 0.857 416 E CB 1.319 30.991 29.700 -0.047 0.000 1.040 416 E HN 0.882 nan 8.360 nan 0.000 0.408 417 G N 2.256 111.023 108.800 -0.055 0.000 2.246 417 G HA2 -0.301 3.662 3.960 0.005 0.000 0.273 417 G HA3 -0.301 3.662 3.960 0.005 0.000 0.273 417 G C 0.845 175.752 174.900 0.012 0.000 1.055 417 G CA 0.353 45.441 45.100 -0.019 0.000 0.851 417 G HN 0.620 nan 8.290 nan 0.000 0.500 418 A N -1.398 121.387 122.820 -0.059 0.000 2.119 418 A HA 0.725 5.048 4.320 0.005 0.000 0.216 418 A C 1.490 179.247 177.584 0.287 0.000 1.152 418 A CA 2.025 54.027 52.037 -0.058 0.000 0.708 418 A CB 0.074 18.843 19.000 -0.385 0.000 0.805 418 A HN 2.396 nan 8.150 nan 0.000 0.460 419 A N -1.727 121.199 122.820 0.177 0.000 2.601 419 A HA 0.609 4.932 4.320 0.005 0.000 0.291 419 A C 0.039 177.681 177.584 0.097 0.000 1.075 419 A CA -0.111 52.051 52.037 0.208 0.000 0.671 419 A CB 0.192 19.252 19.000 0.099 0.000 1.277 419 A HN 0.074 nan 8.150 nan 0.000 0.417 420 E N -0.314 119.937 120.200 0.085 0.000 2.166 420 E HA 0.354 4.707 4.350 0.005 0.000 0.192 420 E C 0.473 177.074 176.600 0.001 0.000 0.967 420 E CA 0.947 57.372 56.400 0.042 0.000 0.840 420 E CB 0.468 30.205 29.700 0.062 0.000 0.795 420 E HN 0.882 nan 8.360 nan 0.000 0.470 421 A N 1.270 124.079 122.820 -0.018 0.000 3.158 421 A HA 0.310 4.633 4.320 0.005 0.000 0.302 421 A C -0.814 176.707 177.584 -0.104 0.000 1.162 421 A CA -0.431 51.568 52.037 -0.064 0.000 0.824 421 A CB 1.025 20.006 19.000 -0.031 0.000 1.322 421 A HN -0.003 nan 8.150 nan 0.000 0.510 422 S N 1.056 116.688 115.700 -0.113 0.000 2.482 422 S HA 0.726 5.199 4.470 0.005 0.000 0.303 422 S C 0.146 174.640 174.600 -0.175 0.000 1.091 422 S CA -0.483 57.637 58.200 -0.133 0.000 1.057 422 S CB 0.830 63.980 63.200 -0.083 0.000 1.031 422 S HN 0.585 nan 8.310 nan 0.000 0.485 423 L N 3.583 124.673 121.223 -0.221 0.000 2.959 423 L HA 0.464 4.808 4.340 0.005 0.000 0.259 423 L C 0.261 177.041 176.870 -0.151 0.000 1.185 423 L CA 0.027 54.713 54.840 -0.256 0.000 0.998 423 L CB 0.393 42.157 42.059 -0.493 0.000 1.337 423 L HN 0.624 nan 8.230 nan 0.000 0.555 424 Q N 0.957 120.694 119.800 -0.104 0.000 2.280 424 Q HA 0.442 4.786 4.340 0.005 0.000 0.259 424 Q C -2.028 173.960 176.000 -0.020 0.000 0.964 424 Q CA -0.145 55.631 55.803 -0.045 0.000 0.844 424 Q CB 3.535 32.242 28.738 -0.052 0.000 1.334 424 Q HN -0.067 nan 8.270 nan 0.000 0.423 425 V N 3.715 123.628 119.914 -0.001 0.000 2.823 425 V HA 0.633 4.756 4.120 0.005 0.000 0.312 425 V C -1.636 174.456 176.094 -0.004 0.000 1.072 425 V CA -0.136 62.155 62.300 -0.014 0.000 0.937 425 V CB 2.343 34.127 31.823 -0.065 0.000 1.013 425 V HN 0.907 nan 8.190 nan 0.000 0.430 426 Q N 4.215 124.023 119.800 0.014 0.000 2.345 426 Q HA 0.498 4.841 4.340 0.005 0.000 0.275 426 Q C -1.611 174.434 176.000 0.075 0.000 1.063 426 Q CA -0.499 55.351 55.803 0.078 0.000 0.819 426 Q CB 2.932 31.749 28.738 0.131 0.000 1.356 426 Q HN 0.702 nan 8.270 nan 0.000 0.418 427 F N 0.938 120.960 119.950 0.120 0.000 2.450 427 F HA 0.061 4.591 4.527 0.006 0.000 0.339 427 F C 1.090 177.045 175.800 0.258 0.000 1.146 427 F CA -0.044 58.045 58.000 0.148 0.000 1.267 427 F CB 0.481 39.517 39.000 0.059 0.000 1.178 427 F HN 0.449 nan 8.300 nan 0.000 0.585 428 H N 3.744 123.099 119.070 0.475 0.000 2.929 428 H HA 0.111 4.671 4.556 0.006 0.000 0.317 428 H C -2.273 173.211 175.328 0.260 0.000 1.031 428 H CA -1.633 54.664 56.048 0.415 0.000 1.466 428 H CB 0.780 30.768 29.762 0.377 0.000 1.482 428 H HN 0.203 nan 8.280 nan 0.000 0.561 429 P HA -0.015 nan 4.420 nan 0.000 0.267 429 P C -0.841 176.585 177.300 0.209 0.000 1.205 429 P CA -0.021 63.155 63.100 0.127 0.000 0.765 429 P CB 0.675 32.379 31.700 0.006 0.000 0.828 430 V N 3.576 123.563 119.914 0.122 0.000 2.448 430 V HA 0.630 4.753 4.120 0.005 0.000 0.295 430 V C 0.956 177.076 176.094 0.044 0.000 1.025 430 V CA 0.564 62.919 62.300 0.092 0.000 0.859 430 V CB 0.690 32.555 31.823 0.071 0.000 0.988 430 V HN 0.997 nan 8.190 nan 0.000 0.431 431 G N 4.127 112.953 108.800 0.043 0.000 2.556 431 G HA2 0.170 4.134 3.960 0.005 0.000 0.283 431 G HA3 0.170 4.134 3.960 0.005 0.000 0.283 431 G C 1.038 175.948 174.900 0.018 0.000 1.177 431 G CA 0.551 45.665 45.100 0.024 0.000 0.978 431 G HN 2.325 nan 8.290 nan 0.000 0.554 432 G N -2.932 105.872 108.800 0.007 0.000 2.194 432 G HA2 -0.014 3.949 3.960 0.005 0.000 0.236 432 G HA3 -0.014 3.949 3.960 0.005 0.000 0.236 432 G C 0.950 175.856 174.900 0.010 0.000 0.987 432 G CA 1.511 46.614 45.100 0.005 0.000 0.635 432 G HN 1.985 nan 8.290 nan 0.000 0.520 433 T N 0.000 114.561 114.554 0.012 0.000 3.816 433 T HA 0.000 4.353 4.350 0.005 0.000 0.228 433 T CA 0.000 62.108 62.100 0.014 0.000 1.349 433 T CB 0.000 68.876 68.868 0.013 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658