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 2agx_1_A 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 LQVQFHPVG 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 0.005 0.000 0.921 73 R CB 0.000 30.303 30.300 0.005 0.000 0.687 74 E N 1.227 121.431 120.200 0.008 0.000 2.212 74 E HA 0.622 4.972 4.350 -0.001 0.000 0.270 74 E C -0.611 175.997 176.600 0.014 0.000 0.956 74 E CA -1.088 55.318 56.400 0.010 0.000 0.825 74 E CB 2.693 32.398 29.700 0.008 0.000 1.167 74 E HN 0.086 nan 8.360 nan 0.000 0.400 75 V N 2.926 122.852 119.914 0.020 0.000 2.531 75 V HA 0.191 4.311 4.120 -0.001 0.000 0.301 75 V C -0.701 175.416 176.094 0.037 0.000 1.034 75 V CA -0.919 61.397 62.300 0.026 0.000 0.865 75 V CB 1.496 33.335 31.823 0.026 0.000 0.995 75 V HN 0.511 nan 8.190 nan 0.000 0.424 76 L N 5.744 126.989 121.223 0.038 0.000 2.410 76 L HA 0.616 4.956 4.340 -0.001 0.000 0.273 76 L C 0.491 177.403 176.870 0.070 0.000 1.152 76 L CA 1.021 55.892 54.840 0.052 0.000 0.855 76 L CB 0.965 43.049 42.059 0.041 0.000 1.129 76 L HN 0.970 nan 8.230 nan 0.000 0.463 77 T N 1.832 116.459 114.554 0.122 0.000 2.906 77 T HA 0.885 5.235 4.350 -0.001 0.000 0.295 77 T C 0.029 174.821 174.700 0.154 0.000 1.061 77 T CA -0.265 61.916 62.100 0.134 0.000 1.000 77 T CB 1.552 70.528 68.868 0.181 0.000 1.103 77 T HN 0.778 nan 8.240 nan 0.000 0.486 78 G N -0.810 107.988 108.800 -0.005 0.000 2.990 78 G HA2 0.595 4.554 3.960 -0.001 0.000 0.208 78 G HA3 0.595 4.554 3.960 -0.001 0.000 0.208 78 G C 0.924 175.611 174.900 -0.354 0.000 1.334 78 G CA -0.482 44.587 45.100 -0.050 0.000 1.024 78 G HN 1.978 nan 8.290 nan 0.000 0.574 79 G N -1.522 107.162 108.800 -0.194 0.000 2.168 79 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.263 79 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.263 79 G C 0.435 175.197 174.900 -0.230 0.000 0.977 79 G CA 0.668 45.649 45.100 -0.198 0.000 0.659 79 G HN 0.787 nan 8.290 nan 0.000 0.533 80 H N 0.445 119.536 119.070 0.036 0.000 2.547 80 H HA 0.576 5.132 4.556 -0.001 0.000 0.362 80 H C 0.540 175.890 175.328 0.037 0.000 1.181 80 H CA 0.612 56.678 56.048 0.031 0.000 1.376 80 H CB 1.295 31.072 29.762 0.026 0.000 1.488 80 H HN 0.250 nan 8.280 nan 0.000 0.583 81 S N 0.259 116.059 115.700 0.167 0.000 2.722 81 S HA 0.230 4.700 4.470 -0.001 0.000 0.292 81 S C 0.110 174.754 174.600 0.074 0.000 1.135 81 S CA -0.963 57.298 58.200 0.101 0.000 1.003 81 S CB 1.726 64.971 63.200 0.074 0.000 1.067 81 S HN 0.312 nan 8.310 nan 0.000 0.546 82 V N 3.025 122.968 119.914 0.049 0.000 2.617 82 V HA -0.019 4.100 4.120 -0.001 0.000 0.304 82 V C 1.612 177.703 176.094 -0.005 0.000 1.040 82 V CA 0.720 63.024 62.300 0.007 0.000 1.149 82 V CB 0.601 32.420 31.823 -0.007 0.000 0.914 82 V HN 1.127 nan 8.190 nan 0.000 0.487 83 S N 3.440 119.125 115.700 -0.024 0.000 2.461 83 S HA 0.174 4.643 4.470 -0.001 0.000 0.228 83 S C 0.853 175.432 174.600 -0.036 0.000 1.005 83 S CA 0.375 58.558 58.200 -0.028 0.000 0.942 83 S CB 0.073 63.250 63.200 -0.038 0.000 0.776 83 S HN 1.042 nan 8.310 nan 0.000 0.514 84 A N 2.998 125.788 122.820 -0.050 0.000 2.295 84 A HA 0.711 5.030 4.320 -0.001 0.000 0.318 84 A C -2.526 175.025 177.584 -0.054 0.000 1.134 84 A CA -2.164 49.839 52.037 -0.056 0.000 0.827 84 A CB 0.209 19.166 19.000 -0.072 0.000 1.136 84 A HN 0.312 nan 8.150 nan 0.000 0.493 85 P HA 0.060 nan 4.420 nan 0.000 0.269 85 P C 0.246 177.495 177.300 -0.085 0.000 1.209 85 P CA 0.062 63.127 63.100 -0.058 0.000 0.776 85 P CB 0.576 32.251 31.700 -0.042 0.000 0.876 86 Q N 1.194 120.904 119.800 -0.149 0.000 2.173 86 Q HA -0.240 4.099 4.340 -0.001 0.000 0.208 86 Q C 1.827 177.719 176.000 -0.180 0.000 0.989 86 Q CA 2.044 57.635 55.803 -0.353 0.000 0.872 86 Q CB -0.133 28.266 28.738 -0.564 0.000 0.909 86 Q HN 0.665 nan 8.270 nan 0.000 0.420 87 E N -0.138 120.042 120.200 -0.034 0.000 2.478 87 E HA -0.137 4.212 4.350 -0.001 0.000 0.198 87 E C 0.757 177.497 176.600 0.233 0.000 1.046 87 E CA 0.730 57.196 56.400 0.110 0.000 0.870 87 E CB 0.043 29.791 29.700 0.081 0.000 0.818 87 E HN 0.282 nan 8.360 nan 0.000 0.527 88 N N 0.715 119.481 118.700 0.111 0.000 2.325 88 N HA 0.062 4.802 4.740 -0.001 0.000 0.182 88 N C -0.166 175.446 175.510 0.170 0.000 1.088 88 N CA 0.130 53.200 53.050 0.034 0.000 0.879 88 N CB 0.278 38.681 38.487 -0.139 0.000 0.983 88 N HN 0.128 nan 8.380 nan 0.000 0.471 89 R N 1.136 121.746 120.500 0.184 0.000 2.340 89 R HA 0.386 4.725 4.340 -0.001 0.000 0.300 89 R C 0.324 176.695 176.300 0.118 0.000 1.069 89 R CA -0.181 55.964 56.100 0.074 0.000 0.984 89 R CB 1.044 31.366 30.300 0.037 0.000 1.003 89 R HN 0.167 nan 8.270 nan 0.000 0.459 90 I N -1.106 119.389 120.570 -0.124 0.000 2.957 90 I HA 0.498 4.668 4.170 -0.001 0.000 0.310 90 I C -1.232 174.604 176.117 -0.468 0.000 1.063 90 I CA -1.348 59.848 61.300 -0.173 0.000 1.033 90 I CB 1.869 39.759 38.000 -0.182 0.000 1.230 90 I HN 0.413 nan 8.210 nan 0.000 0.447 91 Y N 3.012 123.315 120.300 0.004 0.000 2.332 91 Y HA 0.524 5.074 4.550 -0.001 0.000 0.326 91 Y C -0.462 175.441 175.900 0.004 0.000 0.978 91 Y CA -0.880 57.226 58.100 0.009 0.000 1.205 91 Y CB 1.997 40.448 38.460 -0.014 0.000 1.131 91 Y HN 0.264 nan 8.280 nan 0.000 0.462 92 V N 5.247 125.234 119.914 0.122 0.000 2.318 92 V HA 0.181 4.301 4.120 -0.001 0.000 0.271 92 V C 0.113 176.219 176.094 0.021 0.000 1.030 92 V CA -0.696 61.656 62.300 0.086 0.000 0.844 92 V CB 0.857 32.770 31.823 0.151 0.000 1.015 92 V HN 0.714 nan 8.190 nan 0.000 0.460 93 M N 4.834 124.422 119.600 -0.020 0.000 2.341 93 M HA 0.257 4.736 4.480 -0.001 0.000 0.336 93 M C -0.260 175.956 176.300 -0.140 0.000 1.489 93 M CA 0.090 55.337 55.300 -0.088 0.000 1.278 93 M CB -0.152 32.391 32.600 -0.095 0.000 1.657 93 M HN 0.568 nan 8.290 nan 0.000 0.455 94 D N 2.237 122.514 120.400 -0.205 0.000 2.396 94 D HA 0.173 4.813 4.640 -0.001 0.000 0.225 94 D C 0.862 177.062 176.300 -0.167 0.000 1.121 94 D CA 0.120 54.001 54.000 -0.198 0.000 0.853 94 D CB 1.036 41.641 40.800 -0.325 0.000 1.043 94 D HN 0.721 nan 8.370 nan 0.000 0.500 95 S N 2.260 117.879 115.700 -0.136 0.000 2.453 95 S HA -0.102 4.367 4.470 -0.001 0.000 0.231 95 S C 1.041 175.605 174.600 -0.060 0.000 1.005 95 S CA 0.377 58.506 58.200 -0.118 0.000 0.949 95 S CB -0.374 62.765 63.200 -0.102 0.000 0.774 95 S HN 0.487 nan 8.310 nan 0.000 0.510 96 V N 1.753 121.653 119.914 -0.022 0.000 5.691 96 V HA -0.241 3.878 4.120 -0.001 0.000 0.288 96 V C 0.850 176.963 176.094 0.030 0.000 0.615 96 V CA 0.977 63.291 62.300 0.024 0.000 0.619 96 V CB -3.044 28.800 31.823 0.035 0.000 0.296 96 V HN 0.619 nan 8.190 nan 0.000 0.834 97 F N 0.591 120.474 119.950 -0.113 0.000 2.147 97 F HA -0.250 4.276 4.527 -0.001 0.000 0.301 97 F C 2.099 177.818 175.800 -0.134 0.000 1.084 97 F CA 2.582 60.507 58.000 -0.126 0.000 1.268 97 F CB 0.055 38.980 39.000 -0.125 0.000 1.009 97 F HN 0.348 nan 8.300 nan 0.000 0.486 98 M N -1.152 118.388 119.600 -0.101 0.000 2.358 98 M HA -0.139 4.340 4.480 -0.001 0.000 0.264 98 M C 0.112 175.956 176.300 -0.759 0.000 1.064 98 M CA 1.527 56.607 55.300 -0.367 0.000 1.093 98 M CB -0.901 31.530 32.600 -0.282 0.000 1.401 98 M HN 0.129 nan 8.290 nan 0.000 0.440 99 H N -0.506 118.522 119.070 -0.071 0.000 2.514 99 H HA 0.186 4.741 4.556 -0.001 0.000 0.226 99 H C 0.581 175.877 175.328 -0.054 0.000 1.421 99 H CA -0.396 55.621 56.048 -0.052 0.000 1.394 99 H CB 0.328 30.079 29.762 -0.018 0.000 1.701 99 H HN 0.092 nan 8.280 nan 0.000 0.515 100 L N 2.112 123.300 121.223 -0.057 0.000 2.362 100 L HA -0.071 4.268 4.340 -0.001 0.000 0.219 100 L C 2.234 179.105 176.870 0.002 0.000 1.134 100 L CA 1.753 56.520 54.840 -0.121 0.000 0.807 100 L CB -0.255 41.608 42.059 -0.327 0.000 0.927 100 L HN 0.439 nan 8.230 nan 0.000 0.447 101 T N -4.117 110.540 114.554 0.171 0.000 3.163 101 T HA -0.082 4.267 4.350 -0.001 0.000 0.260 101 T C 1.187 175.949 174.700 0.104 0.000 1.156 101 T CA 0.771 62.997 62.100 0.209 0.000 1.072 101 T CB -0.317 68.658 68.868 0.178 0.000 0.937 101 T HN 0.499 nan 8.240 nan 0.000 0.528 102 E N 1.794 122.035 120.200 0.068 0.000 3.157 102 E HA 0.216 4.566 4.350 -0.001 0.000 0.203 102 E C -0.037 176.569 176.600 0.009 0.000 0.982 102 E CA -0.360 56.068 56.400 0.046 0.000 1.217 102 E CB 0.517 30.251 29.700 0.057 0.000 1.123 102 E HN 0.645 nan 8.360 nan 0.000 0.457 103 S N 1.287 116.965 115.700 -0.037 0.000 2.572 103 S HA 0.233 4.703 4.470 -0.001 0.000 0.267 103 S C 0.241 174.787 174.600 -0.089 0.000 1.361 103 S CA -0.398 57.751 58.200 -0.086 0.000 1.009 103 S CB 1.041 64.159 63.200 -0.138 0.000 0.888 103 S HN 0.397 nan 8.310 nan 0.000 0.553 104 R N -0.778 119.635 120.500 -0.146 0.000 2.709 104 R HA 0.393 4.732 4.340 -0.001 0.000 0.270 104 R C -2.323 173.834 176.300 -0.238 0.000 1.038 104 R CA -0.865 55.141 56.100 -0.157 0.000 0.872 104 R CB 0.361 30.611 30.300 -0.084 0.000 1.259 104 R HN 0.493 nan 8.270 nan 0.000 0.473 105 V N 2.921 122.734 119.914 -0.167 0.000 2.406 105 V HA 0.302 4.422 4.120 -0.001 0.000 0.272 105 V C -0.154 175.920 176.094 -0.032 0.000 1.043 105 V CA -0.618 61.618 62.300 -0.106 0.000 0.915 105 V CB 0.703 32.502 31.823 -0.039 0.000 0.988 105 V HN 0.543 nan 8.190 nan 0.000 0.466 106 H N 3.469 122.564 119.070 0.042 0.000 2.604 106 H HA 0.384 4.939 4.556 -0.001 0.000 0.306 106 H C -0.245 174.970 175.328 -0.188 0.000 1.075 106 H CA -0.577 55.466 56.048 -0.008 0.000 1.357 106 H CB 1.514 31.441 29.762 0.275 0.000 1.426 106 H HN 0.392 nan 8.280 nan 0.000 0.470 107 V N 6.044 125.715 119.914 -0.405 0.000 2.385 107 V HA 0.149 4.269 4.120 -0.001 0.000 0.269 107 V C -0.263 175.427 176.094 -0.673 0.000 1.043 107 V CA -0.370 61.602 62.300 -0.546 0.000 0.906 107 V CB -0.322 31.206 31.823 -0.491 0.000 0.995 107 V HN 0.599 nan 8.190 nan 0.000 0.467 108 Y N 1.608 121.684 120.300 -0.373 0.000 2.524 108 Y HA 0.422 4.971 4.550 -0.001 0.000 0.344 108 Y C 0.284 176.081 175.900 -0.173 0.000 1.012 108 Y CA -0.904 57.061 58.100 -0.225 0.000 1.068 108 Y CB 1.742 40.137 38.460 -0.107 0.000 1.249 108 Y HN 0.517 nan 8.280 nan 0.000 0.468 109 D N 1.695 122.140 120.400 0.074 0.000 2.365 109 D HA -0.001 4.638 4.640 -0.001 0.000 0.237 109 D C 0.406 176.729 176.300 0.038 0.000 1.190 109 D CA -0.152 53.851 54.000 0.004 0.000 0.867 109 D CB 0.514 41.287 40.800 -0.045 0.000 1.050 109 D HN 0.617 nan 8.370 nan 0.000 0.491 110 Y N 2.015 122.336 120.300 0.036 0.000 2.421 110 Y HA -0.118 4.432 4.550 -0.001 0.000 0.292 110 Y C 1.961 177.882 175.900 0.036 0.000 1.136 110 Y CA 1.433 59.547 58.100 0.023 0.000 1.255 110 Y CB -0.731 37.751 38.460 0.036 0.000 0.991 110 Y HN 0.287 nan 8.280 nan 0.000 0.552 111 T N -1.322 112.926 114.554 -0.509 0.000 2.942 111 T HA -0.097 4.252 4.350 -0.001 0.000 0.265 111 T C 1.127 175.756 174.700 -0.119 0.000 1.062 111 T CA 1.183 63.076 62.100 -0.345 0.000 1.139 111 T CB -0.477 68.147 68.868 -0.406 0.000 0.883 111 T HN 0.622 nan 8.240 nan 0.000 0.468 112 N N -0.139 118.512 118.700 -0.083 0.000 2.118 112 N HA 0.259 4.998 4.740 -0.001 0.000 0.226 112 N C 1.324 176.840 175.510 0.011 0.000 1.305 112 N CA 0.359 53.391 53.050 -0.031 0.000 0.890 112 N CB 0.017 38.483 38.487 -0.034 0.000 1.118 112 N HN 0.569 nan 8.380 nan 0.000 0.511 113 G N 0.757 109.580 108.800 0.040 0.000 2.148 113 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.254 113 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.254 113 G C -0.214 174.827 174.900 0.234 0.000 0.981 113 G CA 0.447 45.603 45.100 0.094 0.000 0.670 113 G HN 0.647 nan 8.290 nan 0.000 0.528 114 K N -0.070 120.436 120.400 0.177 0.000 2.322 114 K HA 0.472 4.791 4.320 -0.001 0.000 0.283 114 K C 0.016 176.687 176.600 0.119 0.000 1.042 114 K CA -0.892 55.484 56.287 0.147 0.000 0.958 114 K CB 0.152 32.677 32.500 0.041 0.000 0.984 114 K HN 0.100 nan 8.250 nan 0.000 0.473 115 F N 5.986 125.832 119.950 -0.172 0.000 2.472 115 F HA 0.107 4.633 4.527 -0.000 0.000 0.364 115 F C 0.315 175.902 175.800 -0.355 0.000 1.090 115 F CA -0.035 57.591 58.000 -0.623 0.000 1.188 115 F CB 0.425 39.107 39.000 -0.530 0.000 1.105 115 F HN 0.536 nan 8.300 nan 0.000 0.536 116 L N 5.411 126.174 121.223 -0.767 0.000 2.556 116 L HA 0.474 4.814 4.340 -0.001 0.000 0.226 116 L C 1.040 177.625 176.870 -0.476 0.000 1.089 116 L CA 0.390 54.963 54.840 -0.445 0.000 0.864 116 L CB -0.372 41.486 42.059 -0.334 0.000 1.067 116 L HN 0.877 nan 8.230 nan 0.000 0.477 117 G N 0.447 108.665 108.800 -0.970 0.000 2.352 117 G HA2 0.378 4.338 3.960 -0.001 0.000 0.283 117 G HA3 0.378 4.338 3.960 -0.001 0.000 0.283 117 G C -1.549 173.019 174.900 -0.555 0.000 1.308 117 G CA -0.296 44.496 45.100 -0.513 0.000 0.892 117 G HN -0.026 nan 8.290 nan 0.000 0.504 118 M N -1.932 117.594 119.600 -0.123 0.000 2.643 118 M HA 0.751 5.230 4.480 -0.001 0.000 0.276 118 M C -1.737 174.538 176.300 -0.041 0.000 1.200 118 M CA -1.072 54.225 55.300 -0.005 0.000 0.863 118 M CB 2.104 34.867 32.600 0.272 0.000 1.711 118 M HN 0.742 nan 8.290 nan 0.000 0.492 119 V N 1.779 121.609 119.914 -0.140 0.000 2.483 119 V HA 0.629 4.748 4.120 -0.001 0.000 0.297 119 V C -2.383 173.529 176.094 -0.303 0.000 1.027 119 V CA -1.352 60.696 62.300 -0.420 0.000 0.855 119 V CB 1.905 33.288 31.823 -0.734 0.000 0.995 119 V HN 0.733 nan 8.190 nan 0.000 0.424 120 P HA 0.257 nan 4.420 nan 0.000 0.281 120 P C 0.210 177.484 177.300 -0.043 0.000 1.252 120 P CA -0.015 63.062 63.100 -0.039 0.000 0.778 120 P CB 1.030 32.790 31.700 0.099 0.000 0.895 121 T N -0.602 113.926 114.554 -0.044 0.000 3.393 121 T HA 0.552 4.902 4.350 -0.001 0.000 0.298 121 T C 0.733 175.384 174.700 -0.082 0.000 1.004 121 T CA 0.247 62.316 62.100 -0.052 0.000 0.956 121 T CB -0.473 68.341 68.868 -0.091 0.000 1.182 121 T HN 0.579 nan 8.240 nan 0.000 0.497 122 A N 1.910 124.699 122.820 -0.051 0.000 5.578 122 A HA -0.188 4.131 4.320 -0.001 0.000 0.312 122 A C 0.016 177.595 177.584 -0.008 0.000 1.861 122 A CA 0.831 52.829 52.037 -0.065 0.000 0.719 122 A CB -1.762 17.044 19.000 -0.324 0.000 1.323 122 A HN 1.106 nan 8.150 nan 0.000 0.387 123 F N 2.403 122.267 119.950 -0.143 0.000 2.471 123 F HA 0.461 4.987 4.527 -0.001 0.000 0.365 123 F C 1.027 176.796 175.800 -0.052 0.000 1.095 123 F CA 0.749 58.705 58.000 -0.073 0.000 1.174 123 F CB -0.255 38.721 39.000 -0.039 0.000 1.105 123 F HN 1.032 nan 8.300 nan 0.000 0.535 124 N N 3.639 121.991 118.700 -0.581 0.000 2.696 124 N HA -0.181 4.559 4.740 -0.001 0.000 0.256 124 N C -0.179 175.240 175.510 -0.152 0.000 1.031 124 N CA 0.736 53.497 53.050 -0.482 0.000 0.730 124 N CB -0.979 37.071 38.487 -0.728 0.000 0.894 124 N HN 0.982 nan 8.380 nan 0.000 0.544 125 G N 0.535 109.251 108.800 -0.141 0.000 2.594 125 G HA2 0.323 4.283 3.960 -0.001 0.000 0.243 125 G HA3 0.323 4.283 3.960 -0.001 0.000 0.243 125 G C -0.502 174.348 174.900 -0.084 0.000 1.229 125 G CA -0.268 44.788 45.100 -0.074 0.000 0.843 125 G HN 0.599 nan 8.290 nan 0.000 0.578 126 H N -1.341 117.617 119.070 -0.187 0.000 2.797 126 H HA 0.652 5.208 4.556 -0.001 0.000 0.372 126 H C -1.014 174.283 175.328 -0.050 0.000 1.168 126 H CA -0.610 55.355 56.048 -0.139 0.000 1.163 126 H CB 2.592 32.204 29.762 -0.250 0.000 1.778 126 H HN 0.449 nan 8.280 nan 0.000 0.551 127 V N 1.733 121.831 119.914 0.308 0.000 3.120 127 V HA 0.353 4.473 4.120 -0.001 0.000 0.303 127 V C -1.737 174.561 176.094 0.340 0.000 1.238 127 V CA -0.416 62.089 62.300 0.342 0.000 1.008 127 V CB 2.541 34.422 31.823 0.097 0.000 1.064 127 V HN 1.013 nan 8.190 nan 0.000 0.434 128 Q N 3.254 123.170 119.800 0.193 0.000 2.575 128 Q HA 0.758 5.098 4.340 -0.001 0.000 0.290 128 Q C -2.186 173.680 176.000 -0.223 0.000 0.963 128 Q CA -0.920 54.859 55.803 -0.039 0.000 0.783 128 Q CB 2.335 31.006 28.738 -0.112 0.000 1.467 128 Q HN 0.532 nan 8.270 nan 0.000 0.402 129 V N 1.782 121.485 119.914 -0.352 0.000 2.532 129 V HA 0.387 4.507 4.120 -0.001 0.000 0.295 129 V C 0.182 175.998 176.094 -0.463 0.000 1.041 129 V CA -0.439 61.543 62.300 -0.531 0.000 0.926 129 V CB 1.552 32.953 31.823 -0.704 0.000 0.992 129 V HN 0.898 nan 8.190 nan 0.000 0.457 130 S N 3.350 118.672 115.700 -0.631 0.000 2.552 130 S HA 0.005 4.474 4.470 -0.001 0.000 0.289 130 S C 1.048 175.525 174.600 -0.206 0.000 1.304 130 S CA -0.283 57.667 58.200 -0.417 0.000 1.063 130 S CB 0.127 63.084 63.200 -0.404 0.000 0.848 130 S HN 0.701 nan 8.310 nan 0.000 0.499 131 N N 2.560 121.206 118.700 -0.091 0.000 2.182 131 N HA -0.178 4.561 4.740 -0.001 0.000 0.192 131 N C 1.080 176.569 175.510 -0.036 0.000 1.007 131 N CA 1.844 54.863 53.050 -0.051 0.000 0.873 131 N CB -0.526 37.952 38.487 -0.015 0.000 0.998 131 N HN 0.962 nan 8.380 nan 0.000 0.436 132 D N -1.740 118.638 120.400 -0.036 0.000 2.340 132 D HA 0.129 4.769 4.640 -0.001 0.000 0.220 132 D C 1.192 177.505 176.300 0.021 0.000 1.039 132 D CA 0.692 54.690 54.000 -0.004 0.000 0.866 132 D CB -0.447 40.352 40.800 -0.002 0.000 0.913 132 D HN 0.219 nan 8.370 nan 0.000 0.523 133 G N 0.585 109.377 108.800 -0.014 0.000 2.162 133 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.260 133 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.260 133 G C 1.074 176.061 174.900 0.147 0.000 0.976 133 G CA 0.577 45.747 45.100 0.117 0.000 0.655 133 G HN 0.463 nan 8.290 nan 0.000 0.533 134 K N -0.790 119.621 120.400 0.018 0.000 2.211 134 K HA 0.126 4.445 4.320 -0.001 0.000 0.201 134 K C 0.925 177.518 176.600 -0.012 0.000 1.052 134 K CA 0.688 56.990 56.287 0.025 0.000 0.973 134 K CB 0.098 32.604 32.500 0.011 0.000 0.766 134 K HN 0.184 nan 8.250 nan 0.000 0.466 135 K N 0.617 120.938 120.400 -0.131 0.000 2.400 135 K HA 0.453 4.772 4.320 -0.001 0.000 0.246 135 K C -0.572 175.815 176.600 -0.354 0.000 0.995 135 K CA -0.623 55.558 56.287 -0.177 0.000 0.840 135 K CB 2.071 34.464 32.500 -0.178 0.000 1.293 135 K HN -0.093 nan 8.250 nan 0.000 0.445 136 I N 1.884 122.332 120.570 -0.203 0.000 2.404 136 I HA 0.337 4.507 4.170 -0.001 0.000 0.293 136 I C -0.727 175.369 176.117 -0.034 0.000 0.992 136 I CA -0.903 60.260 61.300 -0.229 0.000 1.149 136 I CB 1.007 38.949 38.000 -0.098 0.000 1.315 136 I HN 0.378 nan 8.210 nan 0.000 0.446 137 Y N 3.632 123.991 120.300 0.099 0.000 2.341 137 Y HA 0.472 5.022 4.550 -0.001 0.000 0.337 137 Y C 0.677 176.810 175.900 0.389 0.000 1.014 137 Y CA -0.929 57.323 58.100 0.253 0.000 1.111 137 Y CB 2.018 40.577 38.460 0.164 0.000 1.194 137 Y HN 0.493 nan 8.280 nan 0.000 0.462 138 T N 1.164 116.048 114.554 0.551 0.000 2.932 138 T HA 0.683 5.032 4.350 -0.001 0.000 0.289 138 T C -0.750 174.018 174.700 0.113 0.000 1.039 138 T CA -1.021 61.263 62.100 0.306 0.000 1.024 138 T CB 2.138 71.096 68.868 0.149 0.000 1.090 138 T HN 0.714 nan 8.240 nan 0.000 0.496 139 M N 2.241 121.658 119.600 -0.306 0.000 2.263 139 M HA 0.603 5.083 4.480 -0.001 0.000 0.295 139 M C -1.159 175.022 176.300 -0.198 0.000 1.028 139 M CA -0.165 54.898 55.300 -0.396 0.000 0.921 139 M CB 1.971 33.941 32.600 -1.049 0.000 1.601 139 M HN 1.032 nan 8.290 nan 0.000 0.440 140 T N 1.577 116.075 114.554 -0.092 0.000 2.671 140 T HA 0.642 4.991 4.350 -0.001 0.000 0.300 140 T C -1.435 173.213 174.700 -0.088 0.000 1.238 140 T CA -0.300 61.741 62.100 -0.099 0.000 1.020 140 T CB 2.232 70.994 68.868 -0.176 0.000 1.503 140 T HN 0.703 nan 8.240 nan 0.000 0.497 141 T N 2.034 116.525 114.554 -0.104 0.000 2.824 141 T HA 0.691 5.040 4.350 -0.001 0.000 0.282 141 T C -1.577 172.995 174.700 -0.213 0.000 0.993 141 T CA -0.198 61.862 62.100 -0.066 0.000 0.967 141 T CB 0.501 69.423 68.868 0.090 0.000 0.960 141 T HN 0.441 nan 8.240 nan 0.000 0.441 142 Y N 1.464 121.747 120.300 -0.028 0.000 2.528 142 Y HA 0.557 5.107 4.550 -0.001 0.000 0.335 142 Y C 0.870 176.656 175.900 -0.190 0.000 1.093 142 Y CA -1.003 57.085 58.100 -0.019 0.000 1.134 142 Y CB 1.484 39.936 38.460 -0.014 0.000 1.253 142 Y HN 0.570 nan 8.280 nan 0.000 0.478 143 H N 0.138 119.294 119.070 0.144 0.000 2.821 143 H HA 0.198 4.753 4.556 -0.001 0.000 0.373 143 H C -0.035 175.329 175.328 0.060 0.000 1.165 143 H CA -0.623 55.462 56.048 0.061 0.000 1.154 143 H CB 2.200 31.958 29.762 -0.006 0.000 1.765 143 H HN 0.799 nan 8.280 nan 0.000 0.549 144 E N 0.897 121.178 120.200 0.133 0.000 2.130 144 E HA -0.156 4.194 4.350 -0.001 0.000 0.196 144 E C 0.536 177.177 176.600 0.069 0.000 0.998 144 E CA 1.039 57.481 56.400 0.070 0.000 0.806 144 E CB 0.308 30.032 29.700 0.040 0.000 0.738 144 E HN 0.203 nan 8.360 nan 0.000 0.459 145 R N -0.224 120.323 120.500 0.077 0.000 2.700 145 R HA 0.283 4.622 4.340 -0.001 0.000 0.399 145 R C 0.785 177.106 176.300 0.035 0.000 1.115 145 R CA -0.173 55.954 56.100 0.044 0.000 1.058 145 R CB -0.141 30.170 30.300 0.018 0.000 1.389 145 R HN 0.229 nan 8.270 nan 0.000 0.582 146 I N -0.701 119.918 120.570 0.082 0.000 4.588 146 I HA -0.493 3.677 4.170 -0.001 0.000 0.053 146 I C 1.384 177.431 176.117 -0.117 0.000 0.617 146 I CA 2.563 63.891 61.300 0.046 0.000 0.853 146 I CB -1.493 36.527 38.000 0.034 0.000 0.779 146 I HN 0.259 nan 8.210 nan 0.000 0.163 147 T N 0.004 114.481 114.554 -0.129 0.000 3.069 147 T HA 0.357 4.707 4.350 -0.001 0.000 0.252 147 T C 0.405 174.984 174.700 -0.203 0.000 1.053 147 T CA 0.214 62.188 62.100 -0.211 0.000 0.964 147 T CB 0.004 68.793 68.868 -0.131 0.000 1.005 147 T HN 0.745 nan 8.240 nan 0.000 0.532 148 R N -0.659 119.762 120.500 -0.132 0.000 2.766 148 R HA 0.693 5.032 4.340 -0.001 0.000 0.270 148 R C -0.087 176.218 176.300 0.008 0.000 1.035 148 R CA -0.614 55.439 56.100 -0.078 0.000 0.911 148 R CB 0.455 30.728 30.300 -0.045 0.000 1.243 148 R HN 0.357 nan 8.270 nan 0.000 0.460 149 G N 0.816 109.640 108.800 0.041 0.000 2.710 149 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.668 149 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.668 149 G C -1.246 173.739 174.900 0.141 0.000 1.320 149 G CA -0.179 44.967 45.100 0.076 0.000 0.860 149 G HN 0.819 nan 8.290 nan 0.000 0.538 150 K N 0.039 120.489 120.400 0.085 0.000 2.326 150 K HA 0.407 4.727 4.320 -0.001 0.000 0.275 150 K C 0.912 177.495 176.600 -0.028 0.000 1.018 150 K CA -0.351 55.965 56.287 0.048 0.000 0.962 150 K CB 0.445 32.949 32.500 0.007 0.000 0.953 150 K HN 0.696 nan 8.250 nan 0.000 0.475 151 R N 1.949 122.365 120.500 -0.140 0.000 2.438 151 R HA 0.100 4.440 4.340 -0.001 0.000 0.287 151 R C -1.118 175.050 176.300 -0.220 0.000 1.077 151 R CA 0.039 55.866 56.100 -0.454 0.000 1.034 151 R CB 0.730 30.834 30.300 -0.326 0.000 0.993 151 R HN 0.549 nan 8.270 nan 0.000 0.459 152 S N 3.517 119.106 115.700 -0.186 0.000 2.774 152 S HA 0.203 4.673 4.470 -0.001 0.000 0.297 152 S C -1.585 173.029 174.600 0.023 0.000 1.143 152 S CA -0.920 57.260 58.200 -0.034 0.000 1.090 152 S CB 1.370 64.587 63.200 0.029 0.000 1.019 152 S HN 0.566 nan 8.310 nan 0.000 0.482 153 D N 2.712 123.106 120.400 -0.011 0.000 2.225 153 D HA 0.523 5.162 4.640 -0.001 0.000 0.248 153 D C 0.026 176.354 176.300 0.046 0.000 1.096 153 D CA -0.132 53.872 54.000 0.007 0.000 0.863 153 D CB 1.517 42.297 40.800 -0.035 0.000 1.156 153 D HN 0.380 nan 8.370 nan 0.000 0.450 154 V N -0.612 119.358 119.914 0.093 0.000 3.114 154 V HA 0.683 4.803 4.120 -0.001 0.000 0.308 154 V C -0.563 175.610 176.094 0.133 0.000 1.168 154 V CA -0.911 61.474 62.300 0.142 0.000 1.015 154 V CB 1.881 33.853 31.823 0.249 0.000 1.050 154 V HN 0.186 nan 8.190 nan 0.000 0.433 155 V N 2.067 122.084 119.914 0.172 0.000 2.532 155 V HA 0.573 4.693 4.120 -0.001 0.000 0.295 155 V C -0.052 176.223 176.094 0.302 0.000 1.041 155 V CA -0.294 62.141 62.300 0.226 0.000 0.926 155 V CB 1.569 33.534 31.823 0.237 0.000 0.992 155 V HN 1.062 nan 8.190 nan 0.000 0.457 156 E N 2.541 122.990 120.200 0.415 0.000 2.238 156 E HA 0.581 4.931 4.350 -0.001 0.000 0.267 156 E C -1.524 175.399 176.600 0.538 0.000 0.887 156 E CA -0.755 55.955 56.400 0.515 0.000 0.769 156 E CB 2.657 32.844 29.700 0.812 0.000 1.187 156 E HN 0.386 nan 8.360 nan 0.000 0.416 157 V N 2.527 122.623 119.914 0.302 0.000 2.394 157 V HA 0.329 4.448 4.120 -0.001 0.000 0.282 157 V C -1.016 175.143 176.094 0.108 0.000 1.031 157 V CA -0.627 61.859 62.300 0.309 0.000 0.881 157 V CB 0.256 32.184 31.823 0.174 0.000 0.982 157 V HN 0.596 nan 8.190 nan 0.000 0.451 158 W N 1.814 123.153 121.300 0.063 0.000 2.819 158 W HA 0.451 5.111 4.660 -0.001 0.000 0.337 158 W C -0.113 176.409 176.519 0.004 0.000 1.077 158 W CA -0.941 56.428 57.345 0.040 0.000 1.226 158 W CB 1.205 30.729 29.460 0.107 0.000 1.419 158 W HN 0.570 nan 8.180 nan 0.000 0.502 159 D N 1.294 121.813 120.400 0.199 0.000 2.450 159 D HA 0.272 4.911 4.640 -0.001 0.000 0.247 159 D C 1.165 177.577 176.300 0.185 0.000 1.162 159 D CA 0.635 54.718 54.000 0.138 0.000 0.879 159 D CB 1.417 42.273 40.800 0.094 0.000 1.163 159 D HN 0.451 nan 8.370 nan 0.000 0.472 160 A N 3.652 126.553 122.820 0.135 0.000 1.969 160 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 160 A C 1.642 179.341 177.584 0.191 0.000 1.169 160 A CA 1.206 53.347 52.037 0.174 0.000 0.635 160 A CB -0.093 19.027 19.000 0.201 0.000 0.810 160 A HN 0.646 nan 8.150 nan 0.000 0.445 161 D N -0.705 119.779 120.400 0.140 0.000 2.259 161 D HA 0.026 4.666 4.640 -0.001 0.000 0.216 161 D C 1.745 178.110 176.300 0.108 0.000 0.961 161 D CA 0.991 55.056 54.000 0.108 0.000 0.878 161 D CB -0.140 40.704 40.800 0.074 0.000 1.009 161 D HN 0.398 nan 8.370 nan 0.000 0.490 162 K N 0.300 120.770 120.400 0.117 0.000 2.400 162 K HA 0.195 4.515 4.320 -0.001 0.000 0.194 162 K C 0.271 176.975 176.600 0.174 0.000 1.033 162 K CA -0.054 56.305 56.287 0.119 0.000 1.021 162 K CB 0.665 33.218 32.500 0.089 0.000 0.808 162 K HN 0.014 nan 8.250 nan 0.000 0.505 163 L N 2.374 123.734 121.223 0.228 0.000 3.677 163 L HA -0.224 4.115 4.340 -0.001 0.000 0.464 163 L C -0.445 176.755 176.870 0.549 0.000 1.278 163 L CA 0.503 55.548 54.840 0.343 0.000 0.806 163 L CB -2.269 39.919 42.059 0.215 0.000 1.610 163 L HN 0.302 nan 8.230 nan 0.000 0.867 164 T N -3.006 111.829 114.554 0.468 0.000 2.887 164 T HA 0.592 4.941 4.350 -0.001 0.000 0.288 164 T C -0.462 174.112 174.700 -0.209 0.000 1.021 164 T CA -0.794 61.441 62.100 0.225 0.000 1.000 164 T CB 2.278 71.193 68.868 0.078 0.000 1.034 164 T HN 0.161 nan 8.240 nan 0.000 0.467 165 F N 1.753 121.054 119.950 -1.081 0.000 2.484 165 F HA 0.344 4.871 4.527 -0.001 0.000 0.360 165 F C 1.020 176.454 175.800 -0.610 0.000 1.101 165 F CA -0.064 57.045 58.000 -1.485 0.000 1.251 165 F CB 0.709 38.889 39.000 -1.367 0.000 1.132 165 F HN 0.836 nan 8.300 nan 0.000 0.570 166 E N 3.038 122.405 120.200 -1.388 0.000 2.357 166 E HA 0.128 4.478 4.350 -0.001 0.000 0.202 166 E C -0.445 175.476 176.600 -1.131 0.000 0.855 166 E CA -0.164 55.678 56.400 -0.930 0.000 1.048 166 E CB 0.619 30.059 29.700 -0.434 0.000 1.037 166 E HN 0.484 nan 8.360 nan 0.000 0.499 167 K N 1.176 120.819 120.400 -1.260 0.000 2.543 167 K HA 0.194 4.514 4.320 -0.001 0.000 0.255 167 K C -1.887 174.611 176.600 -0.169 0.000 0.934 167 K CA -0.379 55.578 56.287 -0.549 0.000 0.810 167 K CB 2.382 34.743 32.500 -0.230 0.000 1.315 167 K HN -0.081 nan 8.250 nan 0.000 0.433 168 E N 4.869 125.164 120.200 0.158 0.000 2.179 168 E HA 0.387 4.736 4.350 -0.001 0.000 0.275 168 E C -1.163 175.529 176.600 0.154 0.000 0.945 168 E CA -0.692 55.877 56.400 0.281 0.000 0.792 168 E CB 1.079 30.968 29.700 0.315 0.000 1.125 168 E HN 0.478 nan 8.360 nan 0.000 0.397 169 I N 3.432 124.096 120.570 0.155 0.000 2.382 169 I HA 0.180 4.350 4.170 -0.001 0.000 0.286 169 I C -0.318 175.869 176.117 0.116 0.000 1.002 169 I CA -0.710 60.661 61.300 0.119 0.000 1.135 169 I CB 1.969 40.037 38.000 0.113 0.000 1.288 169 I HN 0.435 nan 8.210 nan 0.000 0.448 170 S N 7.021 122.772 115.700 0.084 0.000 2.533 170 S HA 0.437 4.907 4.470 -0.001 0.000 0.282 170 S C -0.103 174.503 174.600 0.009 0.000 1.304 170 S CA -0.281 57.944 58.200 0.043 0.000 1.063 170 S CB 0.386 63.599 63.200 0.021 0.000 0.881 170 S HN 0.331 nan 8.310 nan 0.000 0.493 171 L N 4.013 125.202 121.223 -0.057 0.000 2.319 171 L HA 0.559 4.899 4.340 -0.001 0.000 0.267 171 L C -2.109 174.589 176.870 -0.287 0.000 1.011 171 L CA -2.650 52.056 54.840 -0.223 0.000 0.818 171 L CB 1.291 43.284 42.059 -0.110 0.000 1.316 171 L HN 0.371 nan 8.230 nan 0.000 0.432 172 P HA 0.102 nan 4.420 nan 0.000 0.269 172 P C -2.521 174.678 177.300 -0.169 0.000 1.209 172 P CA -1.286 61.639 63.100 -0.292 0.000 0.776 172 P CB -0.156 31.338 31.700 -0.343 0.000 0.876 173 P HA 0.099 nan 4.420 nan 0.000 0.226 173 P C 0.094 177.376 177.300 -0.029 0.000 1.783 173 P CA 0.208 63.271 63.100 -0.063 0.000 0.980 173 P CB -0.550 31.118 31.700 -0.053 0.000 1.967 174 K N 0.034 120.417 120.400 -0.028 0.000 2.603 174 K HA 0.150 4.469 4.320 -0.001 0.000 0.195 174 K C 0.278 176.896 176.600 0.030 0.000 1.213 174 K CA -0.706 55.590 56.287 0.015 0.000 1.084 174 K CB 0.025 32.538 32.500 0.022 0.000 0.981 174 K HN -0.054 nan 8.250 nan 0.000 0.577 175 R N 0.889 121.389 120.500 0.002 0.000 2.638 175 R HA 0.095 4.434 4.340 -0.001 0.000 0.268 175 R C 0.093 176.400 176.300 0.012 0.000 1.006 175 R CA -0.388 55.705 56.100 -0.011 0.000 1.088 175 R CB 0.199 30.468 30.300 -0.053 0.000 0.950 175 R HN 0.038 nan 8.270 nan 0.000 0.419 176 V N 3.466 123.373 119.914 -0.010 0.000 2.557 176 V HA -0.036 4.083 4.120 -0.001 0.000 0.301 176 V C -0.260 175.865 176.094 0.053 0.000 1.026 176 V CA 0.681 63.023 62.300 0.071 0.000 1.137 176 V CB 0.166 32.030 31.823 0.068 0.000 0.917 176 V HN 0.858 nan 8.190 nan 0.000 0.484 177 Q N 5.498 125.405 119.800 0.178 0.000 2.400 177 Q HA 0.696 5.036 4.340 -0.001 0.000 0.255 177 Q C 0.125 176.287 176.000 0.270 0.000 1.008 177 Q CA 0.173 56.115 55.803 0.231 0.000 0.841 177 Q CB 1.712 30.645 28.738 0.324 0.000 1.220 177 Q HN 1.055 nan 8.270 nan 0.000 0.474 178 G N 1.294 110.282 108.800 0.314 0.000 2.441 178 G HA2 0.286 4.245 3.960 -0.001 0.000 0.294 178 G HA3 0.286 4.245 3.960 -0.001 0.000 0.294 178 G C -1.239 173.832 174.900 0.285 0.000 1.393 178 G CA -1.025 44.266 45.100 0.319 0.000 0.796 178 G HN 0.405 nan 8.290 nan 0.000 0.494 179 L N 0.727 122.077 121.223 0.211 0.000 2.499 179 L HA 0.125 4.464 4.340 -0.001 0.000 0.281 179 L C 0.428 177.315 176.870 0.029 0.000 1.234 179 L CA -0.350 54.493 54.840 0.005 0.000 0.839 179 L CB 0.308 42.301 42.059 -0.109 0.000 1.104 179 L HN 0.460 nan 8.230 nan 0.000 0.500 180 N N 2.304 120.871 118.700 -0.222 0.000 3.254 180 N HA 0.084 4.823 4.740 -0.001 0.000 0.308 180 N C -0.728 174.756 175.510 -0.043 0.000 1.281 180 N CA 0.045 52.963 53.050 -0.220 0.000 1.212 180 N CB -0.113 38.169 38.487 -0.341 0.000 1.478 180 N HN 0.357 nan 8.380 nan 0.000 0.548 181 Y N 0.635 121.047 120.300 0.188 0.000 2.497 181 Y HA -0.053 4.496 4.550 -0.001 0.000 0.334 181 Y C 1.772 177.786 175.900 0.190 0.000 1.199 181 Y CA -0.236 57.993 58.100 0.214 0.000 1.425 181 Y CB 0.712 39.333 38.460 0.269 0.000 1.291 181 Y HN 0.204 nan 8.280 nan 0.000 0.562 182 D N 2.510 123.094 120.400 0.306 0.000 2.149 182 D HA -0.186 4.454 4.640 -0.001 0.000 0.194 182 D C 2.070 178.491 176.300 0.201 0.000 1.001 182 D CA 1.835 55.967 54.000 0.220 0.000 0.849 182 D CB -0.446 40.459 40.800 0.174 0.000 0.939 182 D HN 0.880 nan 8.370 nan 0.000 0.449 183 G N -0.352 108.566 108.800 0.198 0.000 2.956 183 G HA2 0.003 3.962 3.960 -0.001 0.000 0.207 183 G HA3 0.003 3.962 3.960 -0.001 0.000 0.207 183 G C 1.364 176.260 174.900 -0.006 0.000 1.162 183 G CA -0.090 45.060 45.100 0.085 0.000 0.796 183 G HN 0.258 nan 8.290 nan 0.000 0.527 184 L N -1.343 119.929 121.223 0.082 0.000 2.477 184 L HA 0.400 4.739 4.340 -0.001 0.000 0.220 184 L C 0.080 177.008 176.870 0.096 0.000 1.106 184 L CA 0.124 54.957 54.840 -0.012 0.000 0.851 184 L CB 0.326 42.424 42.059 0.064 0.000 0.994 184 L HN 0.166 nan 8.230 nan 0.000 0.462 185 F N 1.178 121.116 119.950 -0.020 0.000 2.941 185 F HA 0.482 5.008 4.527 -0.001 0.000 0.359 185 F C -0.360 175.444 175.800 0.007 0.000 1.231 185 F CA -0.802 57.190 58.000 -0.013 0.000 1.089 185 F CB 0.484 39.521 39.000 0.061 0.000 1.407 185 F HN -0.233 nan 8.300 nan 0.000 0.538 186 R N 2.835 123.197 120.500 -0.229 0.000 3.121 186 R HA 0.611 4.951 4.340 -0.001 0.000 0.242 186 R C -1.110 175.018 176.300 -0.286 0.000 1.402 186 R CA -0.819 55.143 56.100 -0.230 0.000 1.042 186 R CB 1.892 32.110 30.300 -0.137 0.000 1.410 186 R HN 0.713 nan 8.270 nan 0.000 0.494 187 Q N -0.760 118.938 119.800 -0.171 0.000 2.511 187 Q HA 0.424 4.763 4.340 -0.001 0.000 0.289 187 Q C -0.947 175.029 176.000 -0.041 0.000 1.021 187 Q CA -0.916 54.818 55.803 -0.114 0.000 0.785 187 Q CB 1.647 30.349 28.738 -0.061 0.000 1.472 187 Q HN 0.605 nan 8.270 nan 0.000 0.411 188 T N -1.161 113.408 114.554 0.025 0.000 2.860 188 T HA 0.121 4.470 4.350 -0.001 0.000 0.299 188 T C 0.993 175.728 174.700 0.058 0.000 1.045 188 T CA 0.361 62.514 62.100 0.090 0.000 1.071 188 T CB 0.790 69.777 68.868 0.198 0.000 0.985 188 T HN 0.622 nan 8.240 nan 0.000 0.537 189 T N 1.519 116.115 114.554 0.070 0.000 2.720 189 T HA -0.151 4.199 4.350 -0.001 0.000 0.268 189 T C 1.613 176.334 174.700 0.034 0.000 1.037 189 T CA 1.770 63.901 62.100 0.052 0.000 1.144 189 T CB -0.620 68.288 68.868 0.066 0.000 0.864 189 T HN 0.938 nan 8.240 nan 0.000 0.444 190 D N 0.881 121.301 120.400 0.034 0.000 2.350 190 D HA 0.101 4.740 4.640 -0.001 0.000 0.216 190 D C 1.599 177.880 176.300 -0.031 0.000 0.968 190 D CA 0.912 54.913 54.000 0.001 0.000 0.894 190 D CB -0.925 39.872 40.800 -0.005 0.000 0.909 190 D HN 0.510 nan 8.370 nan 0.000 0.520 191 G N 0.323 109.108 108.800 -0.024 0.000 2.159 191 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.256 191 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.256 191 G C 1.019 175.859 174.900 -0.101 0.000 0.977 191 G CA 0.530 45.614 45.100 -0.028 0.000 0.652 191 G HN 0.475 nan 8.290 nan 0.000 0.531 192 K N -1.158 119.098 120.400 -0.239 0.000 2.314 192 K HA 0.317 4.636 4.320 -0.001 0.000 0.198 192 K C 0.245 176.377 176.600 -0.779 0.000 1.045 192 K CA 0.466 56.427 56.287 -0.545 0.000 0.988 192 K CB 0.224 32.269 32.500 -0.757 0.000 0.783 192 K HN 0.416 nan 8.250 nan 0.000 0.484 193 F N 0.465 120.380 119.950 -0.058 0.000 2.532 193 F HA 0.414 4.940 4.527 -0.001 0.000 0.321 193 F C 0.002 175.704 175.800 -0.164 0.000 1.089 193 F CA -1.236 56.702 58.000 -0.104 0.000 0.926 193 F CB 1.412 40.365 39.000 -0.078 0.000 1.168 193 F HN -0.287 nan 8.300 nan 0.000 0.459 194 I N 3.347 123.902 120.570 -0.024 0.000 2.353 194 I HA 0.383 4.552 4.170 -0.001 0.000 0.293 194 I C -0.868 175.165 176.117 -0.140 0.000 0.992 194 I CA -0.730 60.465 61.300 -0.174 0.000 1.268 194 I CB 1.358 39.192 38.000 -0.276 0.000 1.387 194 I HN 0.229 nan 8.210 nan 0.000 0.478 195 V N 7.554 127.333 119.914 -0.225 0.000 2.407 195 V HA 0.473 4.592 4.120 -0.001 0.000 0.291 195 V C -0.381 175.580 176.094 -0.222 0.000 1.018 195 V CA -0.618 61.489 62.300 -0.321 0.000 0.842 195 V CB 1.317 32.766 31.823 -0.624 0.000 0.996 195 V HN 0.530 nan 8.190 nan 0.000 0.426 196 L N 2.362 123.514 121.223 -0.119 0.000 2.388 196 L HA 0.882 5.222 4.340 -0.001 0.000 0.264 196 L C -0.620 176.202 176.870 -0.079 0.000 0.998 196 L CA -0.958 53.884 54.840 0.003 0.000 0.817 196 L CB 1.909 44.083 42.059 0.191 0.000 1.338 196 L HN 0.463 nan 8.230 nan 0.000 0.414 197 Q N 1.969 121.682 119.800 -0.145 0.000 2.286 197 Q HA 0.450 4.790 4.340 -0.001 0.000 0.257 197 Q C -1.117 174.816 176.000 -0.113 0.000 0.941 197 Q CA 0.269 55.927 55.803 -0.241 0.000 0.912 197 Q CB 0.838 29.228 28.738 -0.580 0.000 1.192 197 Q HN 0.742 nan 8.270 nan 0.000 0.410 198 N N 1.828 120.516 118.700 -0.020 0.000 2.466 198 N HA 0.763 5.503 4.740 -0.001 0.000 0.294 198 N C -1.515 174.095 175.510 0.167 0.000 1.129 198 N CA -0.349 52.742 53.050 0.068 0.000 0.931 198 N CB 1.906 40.447 38.487 0.090 0.000 1.193 198 N HN 0.629 nan 8.380 nan 0.000 0.500 199 A N -0.127 122.809 122.820 0.194 0.000 2.427 199 A HA 0.495 4.815 4.320 -0.001 0.000 0.298 199 A C 0.315 177.982 177.584 0.140 0.000 1.036 199 A CA -0.508 51.669 52.037 0.234 0.000 0.701 199 A CB 0.873 20.077 19.000 0.340 0.000 1.250 199 A HN 0.641 nan 8.150 nan 0.000 0.412 200 S N 1.567 117.331 115.700 0.107 0.000 2.593 200 S HA 0.236 4.705 4.470 -0.001 0.000 0.235 200 S C -0.743 173.890 174.600 0.056 0.000 1.059 200 S CA 0.634 58.878 58.200 0.072 0.000 0.953 200 S CB -0.274 62.961 63.200 0.059 0.000 0.897 200 S HN 0.587 nan 8.310 nan 0.000 0.507 201 P HA 0.538 nan 4.420 nan 0.000 0.282 201 P C 0.206 177.548 177.300 0.069 0.000 1.327 201 P CA 0.015 63.151 63.100 0.060 0.000 0.949 201 P CB 0.303 32.023 31.700 0.033 0.000 1.445 202 A N 1.537 124.395 122.820 0.064 0.000 2.540 202 A HA 0.356 4.675 4.320 -0.001 0.000 0.239 202 A C 0.741 178.395 177.584 0.117 0.000 1.061 202 A CA 0.457 52.538 52.037 0.073 0.000 0.758 202 A CB -0.284 18.750 19.000 0.057 0.000 0.991 202 A HN 0.372 nan 8.150 nan 0.000 0.502 203 T N 0.203 114.844 114.554 0.145 0.000 2.882 203 T HA 0.680 5.029 4.350 -0.001 0.000 0.287 203 T C 0.023 174.812 174.700 0.148 0.000 0.992 203 T CA 0.132 62.359 62.100 0.212 0.000 1.076 203 T CB 0.992 70.068 68.868 0.347 0.000 0.961 203 T HN 1.794 nan 8.240 nan 0.000 0.490 204 S N 1.942 117.721 115.700 0.132 0.000 2.625 204 S HA 0.698 5.167 4.470 -0.001 0.000 0.271 204 S C -1.221 173.422 174.600 0.072 0.000 1.161 204 S CA -1.163 57.096 58.200 0.099 0.000 0.820 204 S CB 0.947 64.206 63.200 0.097 0.000 1.137 204 S HN 0.801 nan 8.310 nan 0.000 0.470 205 I N 1.202 121.809 120.570 0.061 0.000 2.404 205 I HA 0.584 4.753 4.170 -0.001 0.000 0.293 205 I C 0.603 176.727 176.117 0.012 0.000 0.992 205 I CA -0.730 60.579 61.300 0.015 0.000 1.149 205 I CB 1.851 39.868 38.000 0.029 0.000 1.315 205 I HN 0.930 nan 8.210 nan 0.000 0.446 206 G N 6.908 115.715 108.800 0.011 0.000 2.367 206 G HA2 0.628 4.588 3.960 -0.001 0.000 0.314 206 G HA3 0.628 4.588 3.960 -0.001 0.000 0.314 206 G C -0.610 174.155 174.900 -0.225 0.000 1.130 206 G CA -0.375 44.703 45.100 -0.036 0.000 0.864 206 G HN 0.336 nan 8.290 nan 0.000 0.486 207 I N 2.117 122.408 120.570 -0.464 0.000 2.378 207 I HA 0.294 4.464 4.170 -0.001 0.000 0.291 207 I C -0.249 175.658 176.117 -0.350 0.000 0.992 207 I CA -1.029 60.059 61.300 -0.353 0.000 1.154 207 I CB 1.346 39.130 38.000 -0.361 0.000 1.315 207 I HN 0.027 nan 8.210 nan 0.000 0.448 208 V N 5.134 124.982 119.914 -0.109 0.000 2.384 208 V HA 0.211 4.330 4.120 -0.001 0.000 0.287 208 V C 0.143 176.328 176.094 0.152 0.000 1.020 208 V CA -0.718 61.586 62.300 0.006 0.000 0.850 208 V CB 1.835 33.682 31.823 0.041 0.000 0.987 208 V HN 0.642 nan 8.190 nan 0.000 0.436 209 D N 4.285 124.808 120.400 0.205 0.000 2.342 209 D HA 0.096 4.736 4.640 -0.001 0.000 0.260 209 D C 1.014 177.336 176.300 0.036 0.000 1.278 209 D CA 0.161 54.316 54.000 0.259 0.000 0.910 209 D CB 1.776 42.724 40.800 0.247 0.000 1.079 209 D HN 0.262 nan 8.370 nan 0.000 0.496 210 V N 4.978 124.844 119.914 -0.080 0.000 2.237 210 V HA -0.268 3.852 4.120 -0.001 0.000 0.245 210 V C 2.549 178.607 176.094 -0.060 0.000 1.046 210 V CA 2.196 64.429 62.300 -0.112 0.000 1.007 210 V CB -0.930 30.803 31.823 -0.150 0.000 0.638 210 V HN 0.712 nan 8.190 nan 0.000 0.445 211 A N -0.280 122.494 122.820 -0.077 0.000 1.908 211 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 211 A C 2.264 179.837 177.584 -0.018 0.000 1.181 211 A CA 2.082 54.090 52.037 -0.047 0.000 0.627 211 A CB -0.450 18.512 19.000 -0.065 0.000 0.818 211 A HN 0.575 nan 8.150 nan 0.000 0.445 212 K N -1.664 118.735 120.400 -0.002 0.000 2.366 212 K HA 0.144 4.463 4.320 -0.001 0.000 0.198 212 K C 1.045 177.660 176.600 0.025 0.000 1.044 212 K CA 0.498 56.796 56.287 0.020 0.000 0.973 212 K CB -0.171 32.355 32.500 0.043 0.000 0.767 212 K HN 0.696 nan 8.250 nan 0.000 0.475 213 G N 2.965 111.778 108.800 0.021 0.000 2.273 213 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.280 213 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.280 213 G C -0.846 174.088 174.900 0.057 0.000 1.047 213 G CA 0.379 45.496 45.100 0.029 0.000 0.869 213 G HN 0.260 nan 8.290 nan 0.000 0.502 214 D N -1.489 118.955 120.400 0.073 0.000 2.671 214 D HA 0.419 5.059 4.640 -0.001 0.000 0.232 214 D C -0.308 176.074 176.300 0.137 0.000 1.114 214 D CA -0.679 53.383 54.000 0.104 0.000 0.858 214 D CB 1.035 41.887 40.800 0.086 0.000 1.544 214 D HN 0.132 nan 8.370 nan 0.000 0.471 215 Y N 1.552 121.872 120.300 0.033 0.000 2.436 215 Y HA 0.222 4.771 4.550 -0.001 0.000 0.336 215 Y C 1.154 177.066 175.900 0.020 0.000 1.049 215 Y CA 0.292 58.407 58.100 0.026 0.000 1.294 215 Y CB 0.639 39.113 38.460 0.022 0.000 1.179 215 Y HN 0.187 nan 8.280 nan 0.000 0.520 216 V N 1.117 120.893 119.914 -0.230 0.000 3.572 216 V HA 0.404 4.523 4.120 -0.001 0.000 0.260 216 V C -0.348 175.627 176.094 -0.199 0.000 1.324 216 V CA 0.430 62.650 62.300 -0.133 0.000 1.068 216 V CB 0.557 32.332 31.823 -0.079 0.000 0.837 216 V HN 0.618 nan 8.190 nan 0.000 0.450 217 E N 0.112 120.073 120.200 -0.398 0.000 2.352 217 E HA 0.525 4.875 4.350 -0.001 0.000 0.280 217 E C -2.131 174.292 176.600 -0.296 0.000 0.930 217 E CA -0.314 55.926 56.400 -0.266 0.000 0.765 217 E CB 2.166 31.729 29.700 -0.229 0.000 1.219 217 E HN 0.202 nan 8.360 nan 0.000 0.434 218 D N 2.710 123.064 120.400 -0.075 0.000 2.471 218 D HA 0.314 4.953 4.640 -0.001 0.000 0.245 218 D C -1.117 175.196 176.300 0.022 0.000 1.116 218 D CA -0.454 53.566 54.000 0.034 0.000 0.853 218 D CB 1.642 42.535 40.800 0.154 0.000 1.123 218 D HN 0.196 nan 8.370 nan 0.000 0.540 219 V N 4.363 124.293 119.914 0.028 0.000 2.222 219 V HA 0.113 4.232 4.120 -0.001 0.000 0.253 219 V C 1.702 177.828 176.094 0.053 0.000 1.210 219 V CA -0.095 62.228 62.300 0.039 0.000 1.079 219 V CB 0.026 31.894 31.823 0.075 0.000 1.265 219 V HN 0.689 nan 8.190 nan 0.000 0.494 220 T N -0.096 114.484 114.554 0.044 0.000 3.085 220 T HA -0.011 4.339 4.350 -0.001 0.000 0.263 220 T C 1.901 176.623 174.700 0.037 0.000 1.127 220 T CA 0.832 62.961 62.100 0.047 0.000 1.103 220 T CB 0.123 69.016 68.868 0.041 0.000 0.921 220 T HN 0.594 nan 8.240 nan 0.000 0.510 221 A N 1.652 124.487 122.820 0.025 0.000 2.024 221 A HA 0.330 4.649 4.320 -0.001 0.000 0.220 221 A C 2.519 180.117 177.584 0.024 0.000 1.164 221 A CA 1.341 53.386 52.037 0.013 0.000 0.643 221 A CB -1.034 17.962 19.000 -0.005 0.000 0.806 221 A HN 0.720 nan 8.150 nan 0.000 0.451 222 A N -0.617 122.231 122.820 0.046 0.000 2.259 222 A HA 0.570 4.889 4.320 -0.001 0.000 0.208 222 A C 1.224 178.857 177.584 0.082 0.000 1.201 222 A CA 0.551 52.628 52.037 0.066 0.000 0.824 222 A CB -0.987 18.070 19.000 0.094 0.000 0.838 222 A HN 1.031 nan 8.150 nan 0.000 0.485 223 A N -0.904 121.958 122.820 0.069 0.000 2.565 223 A HA 0.410 4.730 4.320 -0.001 0.000 0.237 223 A C 1.710 179.334 177.584 0.066 0.000 1.053 223 A CA 0.704 52.785 52.037 0.074 0.000 0.755 223 A CB -0.623 18.408 19.000 0.052 0.000 0.980 223 A HN 1.975 nan 8.150 nan 0.000 0.506 224 G N 0.583 109.430 108.800 0.079 0.000 2.184 224 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.264 224 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.264 224 G C 0.402 175.351 174.900 0.082 0.000 0.975 224 G CA 0.498 45.632 45.100 0.056 0.000 0.642 224 G HN 1.238 nan 8.290 nan 0.000 0.536 225 c N -0.723 117.957 118.600 0.134 0.000 2.423 225 c HA 0.905 5.474 4.570 -0.001 0.000 0.378 225 c C 0.223 174.521 174.090 0.346 0.000 1.244 225 c CA -0.887 55.547 56.329 0.175 0.000 1.978 225 c CB 1.471 44.052 42.510 0.118 0.000 2.252 225 c HN 0.495 nan 8.230 nan 0.000 0.526 226 W N 1.088 122.402 121.300 0.024 0.000 3.439 226 W HA 0.475 5.134 4.660 -0.001 0.000 0.323 226 W C -0.458 176.084 176.519 0.039 0.000 1.174 226 W CA 0.163 57.522 57.345 0.025 0.000 1.224 226 W CB 1.790 31.250 29.460 -0.001 0.000 1.348 226 W HN 1.219 nan 8.180 nan 0.000 0.498 227 S N 1.614 116.943 115.700 -0.619 0.000 3.663 227 S HA -0.187 4.282 4.470 -0.001 0.000 0.779 227 S C -1.710 172.812 174.600 -0.130 0.000 1.254 227 S CA -0.201 57.751 58.200 -0.413 0.000 1.164 227 S CB -1.169 61.890 63.200 -0.235 0.000 0.532 227 S HN 0.864 nan 8.310 nan 0.000 0.505 228 V N 2.175 122.035 119.914 -0.091 0.000 2.444 228 V HA 0.661 4.780 4.120 -0.001 0.000 0.294 228 V C 0.072 176.188 176.094 0.037 0.000 1.022 228 V CA -0.530 61.747 62.300 -0.039 0.000 0.850 228 V CB 1.386 33.080 31.823 -0.215 0.000 0.992 228 V HN 0.778 nan 8.190 nan 0.000 0.426 229 I N 7.239 127.875 120.570 0.110 0.000 2.405 229 I HA 0.383 4.552 4.170 -0.001 0.000 0.280 229 I C -2.536 173.622 176.117 0.068 0.000 1.027 229 I CA -1.860 59.501 61.300 0.102 0.000 1.161 229 I CB 2.010 40.106 38.000 0.160 0.000 1.300 229 I HN 0.429 nan 8.210 nan 0.000 0.463 230 P HA 0.141 nan 4.420 nan 0.000 0.275 230 P C -1.117 176.162 177.300 -0.035 0.000 1.227 230 P CA -0.408 62.725 63.100 0.055 0.000 0.781 230 P CB 0.489 32.216 31.700 0.045 0.000 0.906 231 Q N 4.032 123.773 119.800 -0.098 0.000 2.377 231 Q HA 0.180 4.520 4.340 -0.001 0.000 0.249 231 Q C -1.680 174.398 176.000 0.130 0.000 1.005 231 Q CA -1.633 54.066 55.803 -0.173 0.000 0.912 231 Q CB 0.679 29.187 28.738 -0.384 0.000 1.223 231 Q HN 0.351 nan 8.270 nan 0.000 0.459 232 P HA -0.154 nan 4.420 nan 0.000 0.231 232 P C 0.451 177.846 177.300 0.158 0.000 1.158 232 P CA 1.048 64.250 63.100 0.170 0.000 0.763 232 P CB 0.232 32.028 31.700 0.160 0.000 0.805 233 N N -1.363 117.470 118.700 0.222 0.000 2.254 233 N HA 0.024 4.763 4.740 -0.001 0.000 0.190 233 N C 0.386 175.973 175.510 0.128 0.000 1.107 233 N CA 0.167 53.311 53.050 0.157 0.000 0.869 233 N CB 0.215 38.796 38.487 0.157 0.000 0.983 233 N HN 0.057 nan 8.380 nan 0.000 0.487 234 R N 0.471 121.047 120.500 0.128 0.000 2.750 234 R HA 0.365 4.704 4.340 -0.001 0.000 0.281 234 R C -1.754 174.595 176.300 0.080 0.000 0.972 234 R CA -1.730 54.424 56.100 0.089 0.000 0.912 234 R CB 2.307 32.654 30.300 0.077 0.000 1.187 234 R HN -0.067 nan 8.270 nan 0.000 0.464 235 P HA -0.089 nan 4.420 nan 0.000 0.217 235 P C -0.061 177.305 177.300 0.111 0.000 1.151 235 P CA 1.242 64.388 63.100 0.078 0.000 0.828 235 P CB 0.440 32.180 31.700 0.066 0.000 0.788 236 R N -0.830 119.744 120.500 0.123 0.000 2.635 236 R HA 0.402 4.741 4.340 -0.001 0.000 0.393 236 R C -0.453 175.926 176.300 0.131 0.000 1.070 236 R CA -0.038 56.170 56.100 0.180 0.000 1.118 236 R CB 0.854 31.279 30.300 0.209 0.000 1.341 236 R HN -0.021 nan 8.270 nan 0.000 0.628 237 S N 0.964 116.727 115.700 0.105 0.000 2.542 237 S HA 0.772 5.242 4.470 -0.001 0.000 0.293 237 S C -0.989 173.650 174.600 0.065 0.000 1.089 237 S CA -0.673 57.519 58.200 -0.015 0.000 0.961 237 S CB 1.555 64.719 63.200 -0.060 0.000 1.062 237 S HN 0.331 nan 8.310 nan 0.000 0.483 238 F N -0.637 119.251 119.950 -0.104 0.000 2.693 238 F HA 0.763 5.290 4.527 -0.001 0.000 0.309 238 F C -1.334 174.389 175.800 -0.127 0.000 1.129 238 F CA -1.304 56.620 58.000 -0.127 0.000 0.948 238 F CB 0.930 39.880 39.000 -0.084 0.000 1.315 238 F HN 0.392 nan 8.300 nan 0.000 0.447 239 M N 1.539 121.163 119.600 0.040 0.000 2.724 239 M HA 0.693 5.173 4.480 -0.001 0.000 0.310 239 M C -0.633 175.761 176.300 0.156 0.000 1.217 239 M CA -0.817 54.483 55.300 0.001 0.000 0.894 239 M CB 2.407 34.980 32.600 -0.044 0.000 1.719 239 M HN 0.847 nan 8.290 nan 0.000 0.479 240 T N 0.747 115.361 114.554 0.100 0.000 2.896 240 T HA 0.735 5.085 4.350 -0.001 0.000 0.297 240 T C -1.343 173.398 174.700 0.069 0.000 1.108 240 T CA -0.642 61.522 62.100 0.107 0.000 1.004 240 T CB 1.112 70.055 68.868 0.126 0.000 1.159 240 T HN 0.525 nan 8.240 nan 0.000 0.499 241 I N 2.601 123.218 120.570 0.078 0.000 2.353 241 I HA 0.451 4.620 4.170 -0.001 0.000 0.293 241 I C 0.063 176.234 176.117 0.091 0.000 0.992 241 I CA -0.565 60.772 61.300 0.062 0.000 1.268 241 I CB 1.058 39.083 38.000 0.041 0.000 1.387 241 I HN 0.586 nan 8.210 nan 0.000 0.478 242 c N 3.256 121.883 118.600 0.045 0.000 2.562 242 c HA 0.432 5.001 4.570 -0.001 0.000 0.332 242 c C 1.775 175.839 174.090 -0.043 0.000 1.201 242 c CA -0.598 55.740 56.329 0.016 0.000 1.803 242 c CB 1.336 43.840 42.510 -0.010 0.000 2.328 242 c HN 1.006 nan 8.230 nan 0.000 0.500 243 G N 0.727 109.500 108.800 -0.045 0.000 2.586 243 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.215 243 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.215 243 G C 0.849 175.651 174.900 -0.162 0.000 1.128 243 G CA 1.255 46.300 45.100 -0.092 0.000 0.774 243 G HN 0.936 nan 8.290 nan 0.000 0.543 244 D N -0.952 119.345 120.400 -0.171 0.000 2.340 244 D HA 0.182 4.821 4.640 -0.001 0.000 0.220 244 D C 1.715 177.799 176.300 -0.359 0.000 1.039 244 D CA 0.564 54.437 54.000 -0.211 0.000 0.866 244 D CB -0.495 40.221 40.800 -0.139 0.000 0.913 244 D HN 0.409 nan 8.370 nan 0.000 0.523 245 G N -0.902 107.571 108.800 -0.544 0.000 2.176 245 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.253 245 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.253 245 G C 0.552 175.115 174.900 -0.562 0.000 0.979 245 G CA 0.122 44.566 45.100 -1.093 0.000 0.641 245 G HN 0.836 nan 8.290 nan 0.000 0.530 246 G N -1.040 107.606 108.800 -0.255 0.000 2.820 246 G HA2 0.758 4.717 3.960 -0.001 0.000 0.291 246 G HA3 0.758 4.717 3.960 -0.001 0.000 0.291 246 G C -0.330 174.546 174.900 -0.040 0.000 1.323 246 G CA -1.094 43.946 45.100 -0.100 0.000 1.055 246 G HN 0.635 nan 8.290 nan 0.000 0.520 247 L N -0.018 121.199 121.223 -0.011 0.000 2.334 247 L HA 0.500 4.840 4.340 -0.001 0.000 0.276 247 L C -0.841 176.021 176.870 -0.013 0.000 1.014 247 L CA -0.888 53.952 54.840 -0.000 0.000 0.815 247 L CB 1.885 43.959 42.059 0.024 0.000 1.268 247 L HN 0.315 nan 8.230 nan 0.000 0.428 248 L N 2.062 123.274 121.223 -0.018 0.000 2.282 248 L HA 0.482 4.822 4.340 -0.001 0.000 0.288 248 L C -0.130 176.685 176.870 -0.092 0.000 1.033 248 L CA 0.415 55.228 54.840 -0.045 0.000 0.807 248 L CB 1.646 43.686 42.059 -0.032 0.000 1.209 248 L HN 0.493 nan 8.230 nan 0.000 0.423 249 T N 6.397 120.872 114.554 -0.131 0.000 2.799 249 T HA 0.582 4.932 4.350 -0.001 0.000 0.286 249 T C -0.302 174.204 174.700 -0.322 0.000 0.973 249 T CA -0.229 61.737 62.100 -0.223 0.000 1.035 249 T CB 0.700 69.473 68.868 -0.158 0.000 0.932 249 T HN 0.322 nan 8.240 nan 0.000 0.469 250 I N 4.171 124.377 120.570 -0.606 0.000 2.406 250 I HA 0.382 4.552 4.170 -0.001 0.000 0.290 250 I C -0.254 175.503 176.117 -0.601 0.000 0.999 250 I CA -0.890 60.012 61.300 -0.664 0.000 1.124 250 I CB 1.729 39.133 38.000 -0.994 0.000 1.289 250 I HN 0.548 nan 8.210 nan 0.000 0.441 251 N N 7.372 125.884 118.700 -0.314 0.000 2.392 251 N HA 0.520 5.260 4.740 -0.001 0.000 0.283 251 N C -0.743 174.689 175.510 -0.131 0.000 1.003 251 N CA -0.535 52.404 53.050 -0.185 0.000 0.892 251 N CB 2.794 41.213 38.487 -0.113 0.000 1.193 251 N HN 0.426 nan 8.380 nan 0.000 0.487 252 L N 0.997 122.171 121.223 -0.082 0.000 2.325 252 L HA 0.484 4.823 4.340 -0.001 0.000 0.279 252 L C 1.491 178.331 176.870 -0.050 0.000 1.054 252 L CA -0.810 53.971 54.840 -0.097 0.000 0.804 252 L CB 1.094 43.057 42.059 -0.160 0.000 1.200 252 L HN 0.481 nan 8.230 nan 0.000 0.436 253 G N 0.676 109.437 108.800 -0.064 0.000 2.653 253 G HA2 0.044 4.003 3.960 -0.001 0.000 0.265 253 G HA3 0.044 4.003 3.960 -0.001 0.000 0.265 253 G C 0.519 175.448 174.900 0.049 0.000 1.237 253 G CA -0.262 44.832 45.100 -0.010 0.000 0.946 253 G HN 0.805 nan 8.290 nan 0.000 0.522 254 E N -0.585 119.673 120.200 0.098 0.000 2.333 254 E HA -0.114 4.236 4.350 -0.001 0.000 0.198 254 E C 1.507 178.274 176.600 0.278 0.000 1.007 254 E CA 1.419 57.931 56.400 0.188 0.000 0.845 254 E CB 0.198 29.964 29.700 0.110 0.000 0.766 254 E HN 0.558 nan 8.360 nan 0.000 0.507 255 D N -2.177 118.306 120.400 0.137 0.000 2.349 255 D HA 0.096 4.736 4.640 -0.001 0.000 0.214 255 D C 1.293 177.552 176.300 -0.069 0.000 1.063 255 D CA 0.630 54.694 54.000 0.107 0.000 0.847 255 D CB 0.177 41.000 40.800 0.039 0.000 0.933 255 D HN 0.183 nan 8.370 nan 0.000 0.513 256 G N 0.551 109.100 108.800 -0.417 0.000 2.205 256 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.261 256 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.261 256 G C 0.221 174.844 174.900 -0.462 0.000 0.980 256 G CA 0.275 44.801 45.100 -0.956 0.000 0.632 256 G HN 0.470 nan 8.290 nan 0.000 0.533 257 K N 0.490 120.740 120.400 -0.250 0.000 2.295 257 K HA 0.475 4.794 4.320 -0.001 0.000 0.270 257 K C 0.687 177.201 176.600 -0.143 0.000 1.011 257 K CA -0.493 55.697 56.287 -0.161 0.000 0.953 257 K CB 1.694 34.137 32.500 -0.095 0.000 0.956 257 K HN 0.041 nan 8.250 nan 0.000 0.477 258 V N 3.203 123.050 119.914 -0.111 0.000 2.434 258 V HA -0.077 4.043 4.120 -0.001 0.000 0.281 258 V C 1.141 177.189 176.094 -0.077 0.000 1.005 258 V CA 0.497 62.740 62.300 -0.096 0.000 1.089 258 V CB 0.169 31.943 31.823 -0.081 0.000 0.978 258 V HN 0.998 nan 8.190 nan 0.000 0.474 259 A N 4.756 127.531 122.820 -0.076 0.000 1.861 259 A HA 0.240 4.559 4.320 -0.001 0.000 0.212 259 A C 1.181 178.732 177.584 -0.056 0.000 1.199 259 A CA 1.048 53.052 52.037 -0.055 0.000 0.613 259 A CB 0.031 19.005 19.000 -0.044 0.000 0.846 259 A HN 0.925 nan 8.150 nan 0.000 0.446 260 S N -1.386 114.271 115.700 -0.072 0.000 2.661 260 S HA 0.640 5.109 4.470 -0.001 0.000 0.285 260 S C -0.921 173.619 174.600 -0.100 0.000 1.138 260 S CA -0.383 57.774 58.200 -0.071 0.000 0.855 260 S CB 1.495 64.662 63.200 -0.055 0.000 1.136 260 S HN 0.813 nan 8.310 nan 0.000 0.484 261 Q N -0.364 119.384 119.800 -0.088 0.000 2.482 261 Q HA 0.760 5.100 4.340 -0.001 0.000 0.286 261 Q C -1.691 174.264 176.000 -0.075 0.000 1.007 261 Q CA -0.996 54.744 55.803 -0.105 0.000 0.801 261 Q CB 1.826 30.501 28.738 -0.104 0.000 1.455 261 Q HN 1.074 nan 8.270 nan 0.000 0.398 262 S N 0.668 116.322 115.700 -0.077 0.000 2.550 262 S HA 0.709 5.178 4.470 -0.001 0.000 0.270 262 S C -1.118 173.454 174.600 -0.046 0.000 1.145 262 S CA -1.096 57.074 58.200 -0.050 0.000 0.852 262 S CB 2.137 65.316 63.200 -0.036 0.000 1.119 262 S HN 0.578 nan 8.310 nan 0.000 0.465 263 R N 1.855 122.336 120.500 -0.032 0.000 2.445 263 R HA 0.581 4.921 4.340 -0.001 0.000 0.308 263 R C 0.345 176.637 176.300 -0.014 0.000 0.961 263 R CA -0.369 55.715 56.100 -0.027 0.000 0.862 263 R CB 1.796 32.079 30.300 -0.028 0.000 1.144 263 R HN 1.025 nan 8.270 nan 0.000 0.447 264 S N 2.256 117.953 115.700 -0.005 0.000 2.608 264 S HA 0.253 4.723 4.470 -0.001 0.000 0.261 264 S C 0.167 174.767 174.600 0.000 0.000 1.314 264 S CA -0.480 57.728 58.200 0.012 0.000 0.992 264 S CB 1.105 64.326 63.200 0.034 0.000 0.935 264 S HN 0.394 nan 8.310 nan 0.000 0.564 265 K N 0.521 120.927 120.400 0.011 0.000 2.230 265 K HA 0.070 4.390 4.320 -0.001 0.000 0.253 265 K C 0.395 176.989 176.600 -0.010 0.000 1.008 265 K CA -0.307 55.981 56.287 0.001 0.000 0.910 265 K CB 0.151 32.661 32.500 0.017 0.000 0.994 265 K HN 0.694 nan 8.250 nan 0.000 0.495 266 Q N 2.012 121.790 119.800 -0.037 0.000 2.247 266 Q HA -0.113 4.226 4.340 -0.001 0.000 0.288 266 Q C 0.628 176.615 176.000 -0.022 0.000 1.079 266 Q CA 0.234 55.988 55.803 -0.083 0.000 0.932 266 Q CB 0.555 29.227 28.738 -0.111 0.000 1.133 266 Q HN 0.592 nan 8.270 nan 0.000 0.377 267 M N 5.354 124.944 119.600 -0.017 0.000 2.299 267 M HA 0.127 4.607 4.480 -0.001 0.000 0.264 267 M C -0.545 175.837 176.300 0.136 0.000 1.095 267 M CA 0.854 56.235 55.300 0.136 0.000 1.165 267 M CB 0.497 33.212 32.600 0.192 0.000 1.349 267 M HN 0.602 nan 8.290 nan 0.000 0.446 268 F N -1.744 118.045 119.950 -0.268 0.000 2.613 268 F HA 0.604 5.130 4.527 -0.001 0.000 0.314 268 F C -0.559 175.108 175.800 -0.222 0.000 1.075 268 F CA -1.366 56.373 58.000 -0.436 0.000 0.945 268 F CB 0.981 39.420 39.000 -0.935 0.000 1.310 268 F HN -0.248 nan 8.300 nan 0.000 0.467 269 S N 1.651 117.288 115.700 -0.104 0.000 2.448 269 S HA 0.267 4.737 4.470 -0.001 0.000 0.279 269 S C 0.782 175.315 174.600 -0.111 0.000 1.195 269 S CA -0.557 57.559 58.200 -0.141 0.000 1.051 269 S CB 0.736 63.930 63.200 -0.010 0.000 0.948 269 S HN 0.639 nan 8.310 nan 0.000 0.493 270 V N 6.295 126.030 119.914 -0.299 0.000 2.287 270 V HA -0.137 3.982 4.120 -0.001 0.000 0.248 270 V C 2.279 178.320 176.094 -0.089 0.000 1.053 270 V CA 1.682 63.874 62.300 -0.181 0.000 1.027 270 V CB -0.534 31.137 31.823 -0.253 0.000 0.646 270 V HN 0.682 nan 8.190 nan 0.000 0.447 271 K N -0.033 120.315 120.400 -0.088 0.000 2.097 271 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 271 K C 1.672 178.265 176.600 -0.012 0.000 1.050 271 K CA 1.299 57.550 56.287 -0.059 0.000 0.938 271 K CB -0.562 31.906 32.500 -0.053 0.000 0.718 271 K HN 0.475 nan 8.250 nan 0.000 0.442 272 D N -0.474 119.937 120.400 0.019 0.000 2.392 272 D HA -0.013 4.627 4.640 -0.001 0.000 0.206 272 D C -0.275 176.135 176.300 0.184 0.000 1.046 272 D CA 0.510 54.549 54.000 0.065 0.000 0.865 272 D CB 0.504 41.322 40.800 0.030 0.000 0.969 272 D HN 0.054 nan 8.370 nan 0.000 0.509 273 D N 0.105 120.613 120.400 0.181 0.000 3.407 273 D HA 0.120 4.760 4.640 -0.001 0.000 0.291 273 D C -2.743 173.603 176.300 0.077 0.000 1.309 273 D CA -1.322 52.833 54.000 0.258 0.000 0.747 273 D CB 1.058 42.048 40.800 0.318 0.000 1.343 273 D HN -0.113 nan 8.370 nan 0.000 0.631 274 P HA 0.226 nan 4.420 nan 0.000 0.271 274 P C 0.348 177.348 177.300 -0.499 0.000 1.216 274 P CA -0.342 62.562 63.100 -0.327 0.000 0.771 274 P CB 0.731 32.015 31.700 -0.694 0.000 0.864 275 I N -0.828 119.285 120.570 -0.762 0.000 2.577 275 I HA 0.450 4.619 4.170 -0.001 0.000 0.300 275 I C 0.035 176.013 176.117 -0.233 0.000 0.990 275 I CA -1.003 60.013 61.300 -0.474 0.000 1.283 275 I CB 0.238 37.764 38.000 -0.789 0.000 1.411 275 I HN 0.000 nan 8.210 nan 0.000 0.515 276 F N 3.668 123.626 119.950 0.013 0.000 2.518 276 F HA 0.195 4.721 4.527 -0.001 0.000 0.359 276 F C 1.556 177.422 175.800 0.109 0.000 1.118 276 F CA -0.229 57.828 58.000 0.096 0.000 1.287 276 F CB 0.616 39.690 39.000 0.124 0.000 1.132 276 F HN 0.544 nan 8.300 nan 0.000 0.587 277 I N 0.514 121.227 120.570 0.239 0.000 2.614 277 I HA 0.067 4.236 4.170 -0.001 0.000 0.258 277 I C 1.121 177.473 176.117 0.391 0.000 1.189 277 I CA 0.366 61.807 61.300 0.235 0.000 1.462 277 I CB -0.674 37.394 38.000 0.113 0.000 1.092 277 I HN 0.441 nan 8.210 nan 0.000 0.442 278 A N 4.252 127.300 122.820 0.379 0.000 2.444 278 A HA 0.400 4.719 4.320 -0.001 0.000 0.273 278 A C -2.248 175.434 177.584 0.163 0.000 1.136 278 A CA -1.128 51.089 52.037 0.300 0.000 0.799 278 A CB -0.757 18.424 19.000 0.303 0.000 1.081 278 A HN 0.256 nan 8.150 nan 0.000 0.509 279 P HA 0.347 nan 4.420 nan 0.000 0.279 279 P C -0.510 176.686 177.300 -0.174 0.000 1.239 279 P CA -0.208 62.670 63.100 -0.369 0.000 0.789 279 P CB 1.388 32.919 31.700 -0.283 0.000 0.933 280 A N 3.983 126.683 122.820 -0.201 0.000 2.391 280 A HA 0.375 4.695 4.320 -0.001 0.000 0.316 280 A C -0.402 177.194 177.584 0.019 0.000 1.381 280 A CA -0.405 51.618 52.037 -0.023 0.000 0.998 280 A CB -0.792 18.228 19.000 0.034 0.000 1.147 280 A HN 0.531 nan 8.150 nan 0.000 0.545 281 L N 2.819 124.064 121.223 0.037 0.000 2.265 281 L HA 0.472 4.811 4.340 -0.001 0.000 0.289 281 L C -0.314 176.612 176.870 0.092 0.000 1.033 281 L CA -0.150 54.731 54.840 0.068 0.000 0.814 281 L CB 1.038 43.148 42.059 0.085 0.000 1.203 281 L HN 0.656 nan 8.230 nan 0.000 0.423 282 D N 2.076 122.526 120.400 0.083 0.000 2.466 282 D HA 0.112 4.751 4.640 -0.001 0.000 0.262 282 D C 0.770 177.093 176.300 0.039 0.000 1.177 282 D CA -0.290 53.735 54.000 0.042 0.000 1.035 282 D CB 1.697 42.501 40.800 0.007 0.000 1.105 282 D HN 0.542 nan 8.370 nan 0.000 0.551 283 K N -0.067 120.331 120.400 -0.004 0.000 2.103 283 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 283 K C 0.630 177.201 176.600 -0.048 0.000 1.048 283 K CA 2.119 58.414 56.287 0.013 0.000 0.930 283 K CB 0.113 32.605 32.500 -0.013 0.000 0.716 283 K HN 0.412 nan 8.250 nan 0.000 0.444 284 D N -1.480 118.716 120.400 -0.339 0.000 2.538 284 D HA 0.074 4.714 4.640 -0.001 0.000 0.241 284 D C -0.455 174.951 176.300 -1.489 0.000 1.297 284 D CA -0.395 53.100 54.000 -0.841 0.000 0.804 284 D CB -0.021 40.549 40.800 -0.384 0.000 1.122 284 D HN 0.376 nan 8.370 nan 0.000 0.519 285 K N -0.760 119.045 120.400 -0.992 0.000 2.548 285 K HA 0.804 5.123 4.320 -0.001 0.000 0.282 285 K C -1.895 174.621 176.600 -0.140 0.000 1.006 285 K CA -1.108 54.798 56.287 -0.635 0.000 0.892 285 K CB 2.000 34.268 32.500 -0.387 0.000 1.499 285 K HN -0.030 nan 8.250 nan 0.000 0.433 286 A N 1.609 124.405 122.820 -0.041 0.000 2.422 286 A HA 0.555 4.875 4.320 -0.001 0.000 0.302 286 A C -1.467 175.898 177.584 -0.366 0.000 1.041 286 A CA -0.806 51.156 52.037 -0.125 0.000 0.708 286 A CB 0.933 19.958 19.000 0.042 0.000 1.257 286 A HN 0.734 nan 8.150 nan 0.000 0.414 287 H N 0.710 119.653 119.070 -0.211 0.000 2.499 287 H HA 0.661 5.217 4.556 -0.001 0.000 0.340 287 H C -1.529 173.550 175.328 -0.415 0.000 1.148 287 H CA -0.134 55.848 56.048 -0.110 0.000 1.215 287 H CB 1.621 31.394 29.762 0.018 0.000 1.529 287 H HN 0.535 nan 8.280 nan 0.000 0.510 288 F N 0.549 120.620 119.950 0.202 0.000 2.565 288 F HA 0.289 4.815 4.527 -0.001 0.000 0.313 288 F C 0.209 176.068 175.800 0.099 0.000 1.091 288 F CA -1.098 56.977 58.000 0.125 0.000 0.915 288 F CB 1.912 40.950 39.000 0.064 0.000 1.208 288 F HN 0.276 nan 8.300 nan 0.000 0.453 289 V N -0.153 119.901 119.914 0.233 0.000 2.713 289 V HA 0.881 5.000 4.120 -0.001 0.000 0.307 289 V C -0.157 176.134 176.094 0.328 0.000 1.052 289 V CA -0.629 61.759 62.300 0.147 0.000 0.967 289 V CB 1.388 33.181 31.823 -0.049 0.000 1.019 289 V HN 0.846 nan 8.190 nan 0.000 0.459 290 S N 2.223 118.102 115.700 0.298 0.000 2.681 290 S HA 0.481 4.951 4.470 -0.001 0.000 0.299 290 S C 0.563 175.412 174.600 0.415 0.000 1.113 290 S CA -0.578 57.815 58.200 0.322 0.000 1.013 290 S CB 1.030 64.404 63.200 0.291 0.000 1.076 290 S HN 0.724 nan 8.310 nan 0.000 0.534 291 Y N -0.213 120.026 120.300 -0.101 0.000 2.298 291 Y HA -0.185 4.365 4.550 -0.001 0.000 0.287 291 Y C 0.886 176.573 175.900 -0.355 0.000 1.164 291 Y CA 1.319 59.222 58.100 -0.328 0.000 1.229 291 Y CB -0.241 37.690 38.460 -0.880 0.000 0.977 291 Y HN 0.722 nan 8.280 nan 0.000 0.538 292 Y N -1.126 119.318 120.300 0.240 0.000 2.607 292 Y HA 0.335 4.885 4.550 -0.001 0.000 0.266 292 Y C 1.425 177.379 175.900 0.090 0.000 1.178 292 Y CA 0.011 58.191 58.100 0.135 0.000 1.226 292 Y CB 0.741 39.269 38.460 0.113 0.000 1.144 292 Y HN 0.090 nan 8.280 nan 0.000 0.528 293 G N 0.559 109.458 108.800 0.165 0.000 2.147 293 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.244 293 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.244 293 G C -0.191 174.720 174.900 0.019 0.000 1.005 293 G CA -0.225 44.911 45.100 0.059 0.000 0.713 293 G HN 0.308 nan 8.290 nan 0.000 0.515 294 N N -0.765 117.972 118.700 0.061 0.000 2.476 294 N HA 0.641 5.381 4.740 -0.001 0.000 0.275 294 N C 0.066 175.456 175.510 -0.200 0.000 1.190 294 N CA -0.198 52.807 53.050 -0.074 0.000 0.977 294 N CB 1.866 40.366 38.487 0.023 0.000 1.200 294 N HN 0.141 nan 8.380 nan 0.000 0.515 295 V N 1.464 121.036 119.914 -0.569 0.000 2.604 295 V HA 0.469 4.588 4.120 -0.001 0.000 0.305 295 V C -1.025 174.766 176.094 -0.505 0.000 1.043 295 V CA -0.635 61.290 62.300 -0.625 0.000 0.888 295 V CB 0.863 31.759 31.823 -1.545 0.000 0.995 295 V HN 0.503 nan 8.190 nan 0.000 0.429 296 Y N 1.042 121.361 120.300 0.031 0.000 2.602 296 Y HA 0.750 5.300 4.550 -0.001 0.000 0.342 296 Y C 0.349 176.444 175.900 0.324 0.000 1.029 296 Y CA -0.752 57.463 58.100 0.191 0.000 1.080 296 Y CB 2.458 41.026 38.460 0.179 0.000 1.284 296 Y HN 0.558 nan 8.280 nan 0.000 0.485 297 S N 0.547 116.531 115.700 0.473 0.000 2.548 297 S HA 0.853 5.322 4.470 -0.001 0.000 0.276 297 S C -1.623 173.161 174.600 0.307 0.000 1.129 297 S CA -0.551 57.842 58.200 0.321 0.000 0.931 297 S CB 0.987 64.344 63.200 0.262 0.000 1.068 297 S HN 0.767 nan 8.310 nan 0.000 0.480 298 A N 3.032 126.021 122.820 0.281 0.000 2.332 298 A HA 0.597 4.917 4.320 -0.001 0.000 0.300 298 A C -1.157 176.554 177.584 0.212 0.000 1.153 298 A CA -0.577 51.633 52.037 0.289 0.000 0.764 298 A CB 0.885 20.131 19.000 0.409 0.000 1.174 298 A HN 0.673 nan 8.150 nan 0.000 0.467 299 D N 2.838 123.320 120.400 0.138 0.000 2.329 299 D HA 0.446 5.086 4.640 -0.001 0.000 0.232 299 D C -0.419 175.941 176.300 0.101 0.000 1.088 299 D CA -0.293 53.711 54.000 0.007 0.000 0.835 299 D CB 0.620 41.412 40.800 -0.013 0.000 1.078 299 D HN 0.420 nan 8.370 nan 0.000 0.495 300 F N 1.513 121.481 119.950 0.031 0.000 2.791 300 F HA 0.216 4.742 4.527 -0.001 0.000 0.308 300 F C 1.599 177.411 175.800 0.022 0.000 1.138 300 F CA -0.596 57.421 58.000 0.029 0.000 1.294 300 F CB -0.297 38.723 39.000 0.034 0.000 0.975 300 F HN 0.170 nan 8.300 nan 0.000 0.512 301 S N -0.385 115.252 115.700 -0.106 0.000 2.402 301 S HA 0.195 4.664 4.470 -0.001 0.000 0.229 301 S C 1.228 175.836 174.600 0.014 0.000 1.021 301 S CA 0.587 58.743 58.200 -0.073 0.000 0.974 301 S CB -0.716 62.423 63.200 -0.103 0.000 0.800 301 S HN 0.527 nan 8.310 nan 0.000 0.484 302 G N 0.449 109.271 108.800 0.036 0.000 2.795 302 G HA2 0.436 4.396 3.960 -0.001 0.000 0.267 302 G HA3 0.436 4.396 3.960 -0.001 0.000 0.267 302 G C -0.245 174.691 174.900 0.060 0.000 1.362 302 G CA -0.186 44.938 45.100 0.041 0.000 1.048 302 G HN 0.095 nan 8.290 nan 0.000 0.547 303 D N -0.064 120.362 120.400 0.043 0.000 2.117 303 D HA -0.005 4.635 4.640 -0.001 0.000 0.197 303 D C 0.659 176.984 176.300 0.042 0.000 0.987 303 D CA 1.137 55.160 54.000 0.038 0.000 0.829 303 D CB 0.307 41.121 40.800 0.024 0.000 0.961 303 D HN 0.340 nan 8.370 nan 0.000 0.460 304 E N 0.303 120.530 120.200 0.045 0.000 2.244 304 E HA 0.334 4.684 4.350 -0.001 0.000 0.266 304 E C -0.470 176.174 176.600 0.074 0.000 0.914 304 E CA -0.770 55.658 56.400 0.046 0.000 0.794 304 E CB 3.022 32.740 29.700 0.031 0.000 1.210 304 E HN -0.221 nan 8.360 nan 0.000 0.414 305 V N 3.201 123.165 119.914 0.084 0.000 2.529 305 V HA 0.002 4.121 4.120 -0.001 0.000 0.292 305 V C 0.414 176.567 176.094 0.100 0.000 1.028 305 V CA 0.299 62.673 62.300 0.122 0.000 1.074 305 V CB 0.029 31.927 31.823 0.125 0.000 0.958 305 V HN 0.354 nan 8.190 nan 0.000 0.481 306 K N 4.570 125.034 120.400 0.106 0.000 2.235 306 K HA 0.593 4.913 4.320 -0.001 0.000 0.266 306 K C -0.537 176.133 176.600 0.117 0.000 0.980 306 K CA -0.430 55.911 56.287 0.091 0.000 0.849 306 K CB 2.114 34.655 32.500 0.068 0.000 1.098 306 K HN 0.583 nan 8.250 nan 0.000 0.445 307 V N -1.033 118.953 119.914 0.121 0.000 2.667 307 V HA 0.651 4.770 4.120 -0.001 0.000 0.308 307 V C -0.507 175.690 176.094 0.171 0.000 1.048 307 V CA -0.667 61.730 62.300 0.163 0.000 0.928 307 V CB 2.024 33.948 31.823 0.168 0.000 1.004 307 V HN 0.702 nan 8.190 nan 0.000 0.444 308 D N 0.347 120.881 120.400 0.223 0.000 2.643 308 D HA 0.800 5.440 4.640 -0.001 0.000 0.283 308 D C -0.262 176.187 176.300 0.248 0.000 1.242 308 D CA 0.896 55.021 54.000 0.209 0.000 0.863 308 D CB 2.149 43.052 40.800 0.171 0.000 1.382 308 D HN 1.609 nan 8.370 nan 0.000 0.444 309 G N 0.739 109.620 108.800 0.135 0.000 2.428 309 G HA2 0.208 4.168 3.960 -0.001 0.000 0.681 309 G HA3 0.208 4.168 3.960 -0.001 0.000 0.681 309 G C -3.060 171.766 174.900 -0.123 0.000 1.340 309 G CA -0.779 44.224 45.100 -0.162 0.000 0.915 309 G HN 0.423 nan 8.290 nan 0.000 0.645 310 P HA 0.643 nan 4.420 nan 0.000 0.290 310 P C -0.573 176.671 177.300 -0.094 0.000 1.283 310 P CA -0.685 62.077 63.100 -0.563 0.000 0.869 310 P CB 0.985 32.433 31.700 -0.420 0.000 1.100 311 W N 0.290 121.470 121.300 -0.200 0.000 2.666 311 W HA 0.535 5.195 4.660 -0.001 0.000 0.334 311 W C -0.778 175.715 176.519 -0.044 0.000 1.051 311 W CA -1.172 56.124 57.345 -0.082 0.000 1.224 311 W CB 0.714 30.145 29.460 -0.048 0.000 1.405 311 W HN 0.250 nan 8.180 nan 0.000 0.513 312 S N 1.961 117.757 115.700 0.160 0.000 2.548 312 S HA 0.210 4.679 4.470 -0.001 0.000 0.277 312 S C 1.029 175.708 174.600 0.132 0.000 1.315 312 S CA -0.484 57.762 58.200 0.077 0.000 1.050 312 S CB 0.651 63.925 63.200 0.123 0.000 0.918 312 S HN 0.532 nan 8.310 nan 0.000 0.497 313 L N 4.259 125.484 121.223 0.003 0.000 2.552 313 L HA 0.170 4.510 4.340 -0.001 0.000 0.227 313 L C -0.045 176.997 176.870 0.288 0.000 1.146 313 L CA 0.474 55.392 54.840 0.129 0.000 0.858 313 L CB -0.298 41.797 42.059 0.060 0.000 0.969 313 L HN 0.477 nan 8.230 nan 0.000 0.451 314 L N 0.471 121.833 121.223 0.231 0.000 2.307 314 L HA 0.316 4.655 4.340 -0.001 0.000 0.284 314 L C -0.107 176.856 176.870 0.155 0.000 1.023 314 L CA -0.840 54.149 54.840 0.249 0.000 0.810 314 L CB 1.214 43.410 42.059 0.229 0.000 1.231 314 L HN 0.109 nan 8.230 nan 0.000 0.423 315 N N 0.295 119.054 118.700 0.099 0.000 2.418 315 N HA 0.123 4.862 4.740 -0.001 0.000 0.283 315 N C 0.264 175.818 175.510 0.073 0.000 1.267 315 N CA -0.547 52.535 53.050 0.054 0.000 0.975 315 N CB 0.473 38.954 38.487 -0.011 0.000 1.167 315 N HN 0.399 nan 8.380 nan 0.000 0.581 316 D N -1.040 119.391 120.400 0.052 0.000 2.117 316 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 316 D C 1.898 178.245 176.300 0.079 0.000 0.987 316 D CA 2.254 56.291 54.000 0.061 0.000 0.829 316 D CB -0.748 40.077 40.800 0.042 0.000 0.961 316 D HN 0.821 nan 8.370 nan 0.000 0.460 317 E N 1.640 121.878 120.200 0.063 0.000 2.077 317 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 317 E C 1.683 178.380 176.600 0.163 0.000 0.989 317 E CA 1.567 58.018 56.400 0.085 0.000 0.800 317 E CB -0.702 29.022 29.700 0.039 0.000 0.746 317 E HN 0.253 nan 8.360 nan 0.000 0.452 318 D N 0.434 120.931 120.400 0.162 0.000 2.104 318 D HA -0.131 4.508 4.640 -0.001 0.000 0.194 318 D C 2.001 178.527 176.300 0.376 0.000 0.994 318 D CA 1.652 55.846 54.000 0.323 0.000 0.830 318 D CB -0.271 40.722 40.800 0.322 0.000 0.959 318 D HN 0.489 nan 8.370 nan 0.000 0.452 319 K N 0.803 121.345 120.400 0.236 0.000 2.057 319 K HA -0.017 4.303 4.320 -0.001 0.000 0.207 319 K C 2.197 178.893 176.600 0.159 0.000 1.049 319 K CA 1.109 57.507 56.287 0.185 0.000 0.931 319 K CB -0.132 32.446 32.500 0.129 0.000 0.714 319 K HN 0.023 nan 8.250 nan 0.000 0.440 320 A N 1.702 124.610 122.820 0.146 0.000 1.978 320 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 320 A C 1.686 179.345 177.584 0.125 0.000 1.170 320 A CA 1.508 53.614 52.037 0.116 0.000 0.636 320 A CB -0.212 18.848 19.000 0.100 0.000 0.810 320 A HN 0.187 nan 8.150 nan 0.000 0.448 321 K N -0.602 119.917 120.400 0.197 0.000 2.417 321 K HA 0.066 4.385 4.320 -0.001 0.000 0.196 321 K C -0.306 176.310 176.600 0.027 0.000 1.023 321 K CA 0.037 56.414 56.287 0.150 0.000 1.122 321 K CB 0.122 32.801 32.500 0.299 0.000 0.850 321 K HN 0.439 nan 8.250 nan 0.000 0.521 322 N N 0.467 119.226 118.700 0.098 0.000 2.740 322 N HA -0.179 4.561 4.740 -0.001 0.000 0.248 322 N C -1.232 174.265 175.510 -0.020 0.000 1.062 322 N CA 0.817 53.892 53.050 0.042 0.000 0.704 322 N CB -1.254 37.225 38.487 -0.012 0.000 0.968 322 N HN 0.243 nan 8.380 nan 0.000 0.547 323 W N 0.458 121.754 121.300 -0.006 0.000 2.210 323 W HA 0.334 4.994 4.660 -0.001 0.000 0.330 323 W C 1.151 177.526 176.519 -0.240 0.000 1.334 323 W CA -0.109 57.158 57.345 -0.130 0.000 1.227 323 W CB 0.628 30.066 29.460 -0.036 0.000 1.178 323 W HN 0.053 nan 8.180 nan 0.000 0.560 324 V N 1.680 121.454 119.914 -0.233 0.000 3.159 324 V HA 0.678 4.797 4.120 -0.001 0.000 0.308 324 V C -2.844 173.005 176.094 -0.409 0.000 1.190 324 V CA -3.508 58.634 62.300 -0.264 0.000 1.037 324 V CB 1.774 33.483 31.823 -0.190 0.000 1.060 324 V HN 0.237 nan 8.190 nan 0.000 0.437 325 P HA 0.581 nan 4.420 nan 0.000 0.272 325 P C -0.190 177.056 177.300 -0.089 0.000 1.223 325 P CA 0.398 63.329 63.100 -0.282 0.000 0.784 325 P CB 0.931 32.364 31.700 -0.445 0.000 0.923 326 G N -0.233 108.569 108.800 0.003 0.000 2.759 326 G HA2 0.654 4.614 3.960 -0.001 0.000 0.297 326 G HA3 0.654 4.614 3.960 -0.001 0.000 0.297 326 G C -0.868 174.073 174.900 0.069 0.000 1.434 326 G CA -0.223 44.984 45.100 0.178 0.000 0.980 326 G HN 0.788 nan 8.290 nan 0.000 0.531 327 G N -0.237 108.575 108.800 0.021 0.000 2.320 327 G HA2 0.352 4.311 3.960 -0.001 0.000 0.274 327 G HA3 0.352 4.311 3.960 -0.001 0.000 0.274 327 G C -0.659 174.195 174.900 -0.077 0.000 1.324 327 G CA 0.015 45.138 45.100 0.039 0.000 0.957 327 G HN 0.685 nan 8.290 nan 0.000 0.481 328 Y N -0.123 120.309 120.300 0.219 0.000 3.131 328 Y HA 0.391 4.940 4.550 -0.001 0.000 0.163 328 Y C 1.595 177.680 175.900 0.310 0.000 0.886 328 Y CA 0.141 58.379 58.100 0.231 0.000 1.800 328 Y CB 0.261 38.653 38.460 -0.113 0.000 1.321 328 Y HN 0.323 nan 8.280 nan 0.000 0.387 329 N N 3.087 122.004 118.700 0.362 0.000 3.050 329 N HA 0.118 4.857 4.740 -0.001 0.000 0.289 329 N C 0.567 176.229 175.510 0.254 0.000 1.209 329 N CA 0.228 53.455 53.050 0.294 0.000 1.154 329 N CB 0.183 38.794 38.487 0.206 0.000 1.444 329 N HN 0.493 nan 8.380 nan 0.000 0.529 330 L N -0.971 120.372 121.223 0.200 0.000 2.607 330 L HA 0.287 4.627 4.340 -0.001 0.000 0.228 330 L C 0.267 177.003 176.870 -0.224 0.000 1.123 330 L CA -0.036 54.869 54.840 0.109 0.000 0.890 330 L CB 0.213 42.303 42.059 0.052 0.000 1.103 330 L HN -0.094 nan 8.230 nan 0.000 0.468 331 V N -2.411 117.429 119.914 -0.123 0.000 3.001 331 V HA 1.038 5.157 4.120 -0.001 0.000 0.314 331 V C -0.020 176.036 176.094 -0.064 0.000 1.099 331 V CA 0.010 62.227 62.300 -0.139 0.000 0.989 331 V CB 1.180 32.948 31.823 -0.092 0.000 1.040 331 V HN 0.116 nan 8.190 nan 0.000 0.434 332 G N 0.931 109.725 108.800 -0.009 0.000 2.704 332 G HA2 0.683 4.643 3.960 -0.001 0.000 0.293 332 G HA3 0.683 4.643 3.960 -0.001 0.000 0.293 332 G C -2.242 172.759 174.900 0.169 0.000 1.421 332 G CA -0.812 44.324 45.100 0.060 0.000 0.870 332 G HN 1.132 nan 8.290 nan 0.000 0.492 333 L N 0.917 122.234 121.223 0.157 0.000 2.381 333 L HA 0.504 4.844 4.340 -0.001 0.000 0.274 333 L C -0.384 176.613 176.870 0.211 0.000 0.988 333 L CA -0.850 54.106 54.840 0.195 0.000 0.824 333 L CB 1.802 43.942 42.059 0.135 0.000 1.263 333 L HN 0.716 nan 8.230 nan 0.000 0.410 334 H N 4.983 124.181 119.070 0.213 0.000 2.846 334 H HA 0.252 4.807 4.556 -0.001 0.000 0.278 334 H C 0.508 175.886 175.328 0.083 0.000 1.117 334 H CA 0.081 56.212 56.048 0.139 0.000 1.406 334 H CB 0.954 30.854 29.762 0.229 0.000 1.445 334 H HN 0.753 nan 8.280 nan 0.000 0.469 335 R N 3.189 123.556 120.500 -0.221 0.000 2.075 335 R HA -0.099 4.241 4.340 -0.001 0.000 0.232 335 R C 2.351 178.563 176.300 -0.147 0.000 1.126 335 R CA 1.335 57.357 56.100 -0.131 0.000 0.963 335 R CB -0.065 30.172 30.300 -0.105 0.000 0.858 335 R HN 0.642 nan 8.270 nan 0.000 0.435 336 A N 1.022 123.656 122.820 -0.310 0.000 1.917 336 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 336 A C 2.172 179.768 177.584 0.019 0.000 1.182 336 A CA 2.268 54.219 52.037 -0.144 0.000 0.633 336 A CB -0.504 18.408 19.000 -0.147 0.000 0.819 336 A HN 0.468 nan 8.150 nan 0.000 0.448 337 S N -2.843 112.961 115.700 0.174 0.000 2.503 337 S HA 0.392 4.862 4.470 -0.001 0.000 0.215 337 S C 1.491 176.153 174.600 0.104 0.000 1.003 337 S CA 1.146 59.467 58.200 0.203 0.000 0.910 337 S CB -0.048 63.335 63.200 0.306 0.000 0.790 337 S HN 1.995 nan 8.310 nan 0.000 0.514 338 G N 1.639 110.494 108.800 0.093 0.000 2.148 338 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.254 338 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.254 338 G C 0.072 174.981 174.900 0.013 0.000 0.981 338 G CA 0.068 45.192 45.100 0.040 0.000 0.670 338 G HN 0.589 nan 8.290 nan 0.000 0.528 339 R N -0.278 120.260 120.500 0.063 0.000 2.389 339 R HA 0.516 4.855 4.340 -0.001 0.000 0.295 339 R C 0.517 176.761 176.300 -0.094 0.000 1.075 339 R CA -0.090 55.964 56.100 -0.077 0.000 1.005 339 R CB 0.717 30.932 30.300 -0.143 0.000 0.987 339 R HN 0.404 nan 8.270 nan 0.000 0.452 340 M N 3.475 122.938 119.600 -0.228 0.000 2.268 340 M HA 0.304 4.784 4.480 -0.001 0.000 0.344 340 M C -1.511 174.569 176.300 -0.368 0.000 1.106 340 M CA -0.631 54.574 55.300 -0.159 0.000 1.010 340 M CB 0.953 33.488 32.600 -0.109 0.000 1.649 340 M HN 0.436 nan 8.290 nan 0.000 0.443 341 Y N 3.596 123.840 120.300 -0.093 0.000 2.341 341 Y HA 0.626 5.176 4.550 -0.001 0.000 0.337 341 Y C -0.535 175.215 175.900 -0.250 0.000 1.014 341 Y CA -0.755 57.251 58.100 -0.157 0.000 1.111 341 Y CB 1.498 39.843 38.460 -0.191 0.000 1.194 341 Y HN 0.358 nan 8.280 nan 0.000 0.462 342 V N 4.079 123.903 119.914 -0.150 0.000 2.668 342 V HA 0.344 4.463 4.120 -0.001 0.000 0.304 342 V C -0.719 175.245 176.094 -0.217 0.000 1.071 342 V CA -1.510 60.645 62.300 -0.243 0.000 0.894 342 V CB 1.550 33.261 31.823 -0.187 0.000 1.008 342 V HN 0.573 nan 8.190 nan 0.000 0.425 343 F N 5.089 124.977 119.950 -0.103 0.000 2.456 343 F HA 0.556 5.082 4.527 -0.001 0.000 0.358 343 F C 0.520 176.219 175.800 -0.168 0.000 1.095 343 F CA -0.002 57.947 58.000 -0.086 0.000 1.216 343 F CB 0.866 39.843 39.000 -0.037 0.000 1.125 343 F HN 0.249 nan 8.300 nan 0.000 0.549 344 M N 4.299 123.926 119.600 0.046 0.000 2.572 344 M HA 0.378 4.858 4.480 -0.001 0.000 0.299 344 M C -0.601 175.845 176.300 0.243 0.000 1.205 344 M CA -0.646 54.581 55.300 -0.122 0.000 0.876 344 M CB 2.455 34.568 32.600 -0.811 0.000 1.728 344 M HN 0.630 nan 8.290 nan 0.000 0.458 345 H N -0.332 118.810 119.070 0.120 0.000 2.996 345 H HA 0.677 5.233 4.556 -0.001 0.000 0.368 345 H C -3.301 171.695 175.328 -0.553 0.000 1.185 345 H CA -1.790 54.193 56.048 -0.108 0.000 1.160 345 H CB 1.905 31.651 29.762 -0.026 0.000 1.820 345 H HN 0.277 nan 8.280 nan 0.000 0.547 346 P HA 0.097 nan 4.420 nan 0.000 0.279 346 P C -0.396 176.635 177.300 -0.447 0.000 1.276 346 P CA -0.046 62.298 63.100 -1.259 0.000 0.801 346 P CB 0.900 31.765 31.700 -1.391 0.000 1.127 347 D N -2.668 117.538 120.400 -0.323 0.000 2.870 347 D HA -0.123 4.517 4.640 -0.001 0.000 0.228 347 D C 0.728 176.979 176.300 -0.082 0.000 1.147 347 D CA 1.309 55.230 54.000 -0.132 0.000 0.757 347 D CB -1.974 38.781 40.800 -0.076 0.000 1.091 347 D HN 0.672 nan 8.370 nan 0.000 0.429 348 G N 0.586 109.312 108.800 -0.124 0.000 2.321 348 G HA2 0.285 4.245 3.960 -0.001 0.000 0.237 348 G HA3 0.285 4.245 3.960 -0.001 0.000 0.237 348 G C 0.485 175.363 174.900 -0.037 0.000 1.282 348 G CA 0.532 45.574 45.100 -0.097 0.000 0.886 348 G HN 0.457 nan 8.290 nan 0.000 0.528 349 K N 0.269 120.639 120.400 -0.050 0.000 2.571 349 K HA 0.529 4.849 4.320 -0.001 0.000 0.289 349 K C -0.834 175.765 176.600 -0.000 0.000 1.028 349 K CA -1.133 55.157 56.287 0.004 0.000 0.895 349 K CB 0.987 33.482 32.500 -0.009 0.000 1.534 349 K HN 0.307 nan 8.250 nan 0.000 0.421 350 E N 0.273 120.510 120.200 0.061 0.000 2.694 350 E HA 0.178 4.528 4.350 -0.001 0.000 0.250 350 E C 0.768 177.380 176.600 0.020 0.000 0.963 350 E CA 2.286 58.734 56.400 0.080 0.000 0.949 350 E CB -0.293 29.463 29.700 0.094 0.000 0.911 350 E HN 0.842 nan 8.360 nan 0.000 0.500 351 G N 3.005 111.838 108.800 0.056 0.000 2.176 351 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.232 351 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.232 351 G C 0.710 175.438 174.900 -0.286 0.000 0.986 351 G CA 0.549 45.633 45.100 -0.027 0.000 0.643 351 G HN 0.919 nan 8.290 nan 0.000 0.522 352 T N -1.562 112.733 114.554 -0.431 0.000 3.145 352 T HA 0.244 4.594 4.350 -0.001 0.000 0.255 352 T C 1.696 176.098 174.700 -0.497 0.000 1.039 352 T CA 0.847 62.339 62.100 -1.014 0.000 0.928 352 T CB -0.504 67.636 68.868 -1.212 0.000 1.029 352 T HN 0.740 nan 8.240 nan 0.000 0.554 353 H N 0.880 119.753 119.070 -0.328 0.000 2.555 353 H HA 0.271 4.826 4.556 -0.001 0.000 0.269 353 H C 0.892 176.175 175.328 -0.074 0.000 0.988 353 H CA 0.255 56.140 56.048 -0.271 0.000 1.178 353 H CB -0.049 29.125 29.762 -0.981 0.000 1.373 353 H HN 0.398 nan 8.280 nan 0.000 0.588 354 K N 0.386 120.586 120.400 -0.332 0.000 2.455 354 K HA 0.150 4.469 4.320 -0.001 0.000 0.206 354 K C -0.662 175.922 176.600 -0.026 0.000 1.027 354 K CA -0.532 55.589 56.287 -0.277 0.000 1.113 354 K CB 0.494 32.730 32.500 -0.440 0.000 0.850 354 K HN -0.062 nan 8.250 nan 0.000 0.503 355 F N 2.693 122.435 119.950 -0.347 0.000 2.529 355 F HA 0.115 4.642 4.527 -0.001 0.000 0.365 355 F C -1.748 173.868 175.800 -0.307 0.000 1.102 355 F CA -2.791 54.946 58.000 -0.439 0.000 1.271 355 F CB -0.104 38.346 39.000 -0.917 0.000 1.120 355 F HN -0.080 nan 8.300 nan 0.000 0.579 356 P HA -0.006 nan 4.420 nan 0.000 0.266 356 P C -0.944 176.305 177.300 -0.085 0.000 1.180 356 P CA -0.002 63.010 63.100 -0.147 0.000 0.765 356 P CB 0.339 31.932 31.700 -0.180 0.000 0.806 357 A N 3.031 125.772 122.820 -0.132 0.000 2.454 357 A HA 0.391 4.710 4.320 -0.001 0.000 0.260 357 A C 1.526 179.163 177.584 0.088 0.000 1.106 357 A CA 0.384 52.428 52.037 0.011 0.000 0.780 357 A CB -0.245 18.697 19.000 -0.097 0.000 1.044 357 A HN 0.591 nan 8.150 nan 0.000 0.498 358 A N 2.633 125.579 122.820 0.210 0.000 1.968 358 A HA 0.177 4.496 4.320 -0.001 0.000 0.217 358 A C 0.809 178.590 177.584 0.328 0.000 1.169 358 A CA 1.261 53.447 52.037 0.250 0.000 0.638 358 A CB -0.036 19.127 19.000 0.272 0.000 0.812 358 A HN 0.840 nan 8.150 nan 0.000 0.446 359 E N -1.751 118.678 120.200 0.383 0.000 2.413 359 E HA 0.563 4.912 4.350 -0.001 0.000 0.277 359 E C -1.652 175.147 176.600 0.331 0.000 0.958 359 E CA -0.695 55.922 56.400 0.360 0.000 0.779 359 E CB 1.914 31.884 29.700 0.449 0.000 1.278 359 E HN 0.254 nan 8.360 nan 0.000 0.456 360 I N 1.469 122.229 120.570 0.316 0.000 2.336 360 I HA 0.324 4.493 4.170 -0.001 0.000 0.292 360 I C -0.806 175.521 176.117 0.350 0.000 0.991 360 I CA -0.643 60.819 61.300 0.270 0.000 1.227 360 I CB 0.601 38.694 38.000 0.154 0.000 1.366 360 I HN 0.237 nan 8.210 nan 0.000 0.466 361 W N 5.546 126.804 121.300 -0.070 0.000 2.438 361 W HA 0.526 5.185 4.660 -0.001 0.000 0.324 361 W C -0.533 175.864 176.519 -0.204 0.000 1.119 361 W CA -0.974 56.285 57.345 -0.143 0.000 1.221 361 W CB 1.163 30.526 29.460 -0.161 0.000 1.253 361 W HN 0.011 nan 8.180 nan 0.000 0.555 362 V N 5.951 125.823 119.914 -0.070 0.000 2.357 362 V HA 0.381 4.501 4.120 -0.001 0.000 0.284 362 V C 0.037 175.993 176.094 -0.230 0.000 1.018 362 V CA -0.906 61.198 62.300 -0.325 0.000 0.841 362 V CB 0.869 32.469 31.823 -0.372 0.000 0.991 362 V HN 0.317 nan 8.190 nan 0.000 0.437 363 M N 3.587 123.055 119.600 -0.220 0.000 2.205 363 M HA 0.424 4.903 4.480 -0.001 0.000 0.344 363 M C -0.423 175.810 176.300 -0.111 0.000 1.085 363 M CA -0.654 54.604 55.300 -0.070 0.000 1.001 363 M CB 1.371 34.026 32.600 0.092 0.000 1.626 363 M HN 0.575 nan 8.290 nan 0.000 0.442 364 D N 2.642 122.985 120.400 -0.095 0.000 2.325 364 D HA 0.112 4.752 4.640 -0.001 0.000 0.251 364 D C 0.920 177.149 176.300 -0.117 0.000 1.196 364 D CA 0.147 54.084 54.000 -0.106 0.000 0.866 364 D CB 1.167 41.900 40.800 -0.111 0.000 1.101 364 D HN 0.748 nan 8.370 nan 0.000 0.476 365 T N 1.376 115.862 114.554 -0.113 0.000 3.088 365 T HA -0.026 4.323 4.350 -0.001 0.000 0.259 365 T C 1.439 175.993 174.700 -0.243 0.000 1.122 365 T CA 0.593 62.605 62.100 -0.147 0.000 1.095 365 T CB 0.215 68.958 68.868 -0.208 0.000 0.930 365 T HN 0.232 nan 8.240 nan 0.000 0.508 366 K N 1.755 122.044 120.400 -0.185 0.000 2.098 366 K HA 0.051 4.370 4.320 -0.001 0.000 0.203 366 K C 2.659 179.110 176.600 -0.248 0.000 1.051 366 K CA 1.516 57.696 56.287 -0.179 0.000 0.957 366 K CB -0.460 31.976 32.500 -0.107 0.000 0.738 366 K HN 0.545 nan 8.250 nan 0.000 0.447 367 T N -1.485 112.926 114.554 -0.239 0.000 3.067 367 T HA 0.106 4.456 4.350 -0.001 0.000 0.257 367 T C 0.388 174.887 174.700 -0.335 0.000 1.105 367 T CA -0.029 61.931 62.100 -0.234 0.000 1.104 367 T CB -0.242 68.531 68.868 -0.158 0.000 0.925 367 T HN 0.150 nan 8.240 nan 0.000 0.498 368 K N 0.778 120.874 120.400 -0.507 0.000 3.129 368 K HA -0.123 4.197 4.320 -0.001 0.000 0.273 368 K C -0.703 175.755 176.600 -0.237 0.000 1.123 368 K CA 0.491 56.287 56.287 -0.818 0.000 0.800 368 K CB -1.157 30.615 32.500 -1.213 0.000 1.238 368 K HN 0.495 nan 8.250 nan 0.000 0.492 369 Q N 0.490 120.212 119.800 -0.130 0.000 2.377 369 Q HA 0.327 4.667 4.340 -0.001 0.000 0.271 369 Q C -0.386 175.582 176.000 -0.053 0.000 1.077 369 Q CA -0.838 54.929 55.803 -0.060 0.000 0.820 369 Q CB 1.855 30.535 28.738 -0.097 0.000 1.347 369 Q HN 0.214 nan 8.270 nan 0.000 0.444 370 R N 1.064 121.513 120.500 -0.085 0.000 2.347 370 R HA 0.169 4.508 4.340 -0.001 0.000 0.304 370 R C 0.863 177.052 176.300 -0.184 0.000 1.072 370 R CA 0.086 56.090 56.100 -0.161 0.000 0.980 370 R CB 0.403 30.503 30.300 -0.333 0.000 0.986 370 R HN 0.559 nan 8.270 nan 0.000 0.448 371 V N 1.127 120.938 119.914 -0.171 0.000 3.590 371 V HA 0.480 4.599 4.120 -0.001 0.000 0.265 371 V C 0.332 176.330 176.094 -0.160 0.000 1.239 371 V CA 0.686 62.895 62.300 -0.153 0.000 1.117 371 V CB -0.066 31.681 31.823 -0.127 0.000 0.818 371 V HN 0.711 nan 8.190 nan 0.000 0.451 372 A N 1.128 123.831 122.820 -0.194 0.000 2.599 372 A HA 0.838 5.158 4.320 -0.001 0.000 0.294 372 A C -0.746 176.708 177.584 -0.216 0.000 1.055 372 A CA -0.788 51.146 52.037 -0.171 0.000 0.683 372 A CB 1.383 20.324 19.000 -0.098 0.000 1.278 372 A HN 0.665 nan 8.150 nan 0.000 0.412 373 R N 0.832 121.218 120.500 -0.191 0.000 2.564 373 R HA 0.801 5.140 4.340 -0.001 0.000 0.284 373 R C -1.210 175.079 176.300 -0.017 0.000 1.031 373 R CA -0.520 55.487 56.100 -0.154 0.000 0.904 373 R CB 1.169 31.206 30.300 -0.437 0.000 1.199 373 R HN 1.273 nan 8.270 nan 0.000 0.443 374 I N -1.825 118.794 120.570 0.081 0.000 3.074 374 I HA 0.632 4.801 4.170 -0.001 0.000 0.310 374 I C -2.717 173.497 176.117 0.162 0.000 1.153 374 I CA -3.368 57.995 61.300 0.105 0.000 0.993 374 I CB 2.513 40.571 38.000 0.098 0.000 1.237 374 I HN 0.347 nan 8.210 nan 0.000 0.443 375 P HA 0.071 nan 4.420 nan 0.000 0.262 375 P C 0.694 178.113 177.300 0.197 0.000 1.182 375 P CA 0.274 63.483 63.100 0.182 0.000 0.761 375 P CB 0.723 32.517 31.700 0.157 0.000 0.795 376 G N 3.441 112.355 108.800 0.190 0.000 2.464 376 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.217 376 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.217 376 G C 0.507 175.465 174.900 0.097 0.000 1.138 376 G CA -0.229 44.967 45.100 0.161 0.000 0.793 376 G HN 0.551 nan 8.290 nan 0.000 0.539 377 R N 0.034 120.590 120.500 0.093 0.000 3.516 377 R HA -0.161 4.179 4.340 -0.001 0.000 0.271 377 R C -0.098 176.192 176.300 -0.018 0.000 1.098 377 R CA 0.551 56.684 56.100 0.055 0.000 0.732 377 R CB -1.980 28.378 30.300 0.097 0.000 1.152 377 R HN 0.390 nan 8.270 nan 0.000 0.455 378 D N -3.104 117.266 120.400 -0.050 0.000 2.911 378 D HA -0.207 4.433 4.640 -0.001 0.000 0.227 378 D C 0.353 176.528 176.300 -0.209 0.000 1.164 378 D CA 1.652 55.584 54.000 -0.114 0.000 0.782 378 D CB -1.134 39.609 40.800 -0.095 0.000 1.094 378 D HN 0.693 nan 8.370 nan 0.000 0.425 379 A N -0.318 122.306 122.820 -0.326 0.000 2.425 379 A HA 0.468 4.787 4.320 -0.001 0.000 0.242 379 A C 1.372 178.453 177.584 -0.839 0.000 1.077 379 A CA 0.156 51.851 52.037 -0.570 0.000 0.781 379 A CB 0.472 19.052 19.000 -0.700 0.000 1.020 379 A HN 0.271 nan 8.150 nan 0.000 0.494 380 L N 0.359 121.252 121.223 -0.550 0.000 2.806 380 L HA 0.196 4.536 4.340 -0.001 0.000 0.242 380 L C 0.529 177.468 176.870 0.116 0.000 1.068 380 L CA 0.376 55.093 54.840 -0.204 0.000 0.923 380 L CB 0.465 42.543 42.059 0.032 0.000 1.364 380 L HN 0.625 nan 8.230 nan 0.000 0.511 381 S N 0.216 116.017 115.700 0.168 0.000 2.599 381 S HA 0.829 5.299 4.470 -0.001 0.000 0.287 381 S C -0.688 174.189 174.600 0.461 0.000 1.105 381 S CA -0.599 57.828 58.200 0.379 0.000 0.899 381 S CB 2.537 65.834 63.200 0.161 0.000 1.100 381 S HN 0.182 nan 8.310 nan 0.000 0.482 382 M N -0.149 119.649 119.600 0.330 0.000 2.755 382 M HA 0.851 5.331 4.480 -0.001 0.000 0.273 382 M C -1.077 175.287 176.300 0.106 0.000 1.278 382 M CA -0.520 54.904 55.300 0.206 0.000 0.819 382 M CB 2.000 34.634 32.600 0.057 0.000 1.694 382 M HN 0.524 nan 8.290 nan 0.000 0.460 383 T N 0.528 115.134 114.554 0.086 0.000 2.840 383 T HA 0.693 5.043 4.350 -0.001 0.000 0.317 383 T C -2.009 172.794 174.700 0.172 0.000 1.401 383 T CA -0.653 61.517 62.100 0.115 0.000 1.028 383 T CB 1.646 70.590 68.868 0.127 0.000 1.317 383 T HN 0.632 nan 8.240 nan 0.000 0.495 384 I N 2.898 123.565 120.570 0.162 0.000 2.569 384 I HA 0.457 4.627 4.170 -0.001 0.000 0.296 384 I C -0.449 175.670 176.117 0.003 0.000 1.028 384 I CA -0.690 60.656 61.300 0.077 0.000 1.082 384 I CB 1.801 39.792 38.000 -0.015 0.000 1.264 384 I HN 0.766 nan 8.210 nan 0.000 0.429 385 D N 3.912 124.132 120.400 -0.300 0.000 2.344 385 D HA 0.268 4.908 4.640 -0.001 0.000 0.239 385 D C 0.801 176.929 176.300 -0.287 0.000 1.064 385 D CA -0.323 53.324 54.000 -0.589 0.000 0.829 385 D CB 1.557 41.456 40.800 -1.501 0.000 1.129 385 D HN 0.272 nan 8.370 nan 0.000 0.506 386 Q N 1.979 121.663 119.800 -0.193 0.000 1.990 386 Q HA -0.136 4.204 4.340 -0.001 0.000 0.200 386 Q C 1.591 177.529 176.000 -0.103 0.000 0.980 386 Q CA 1.315 57.036 55.803 -0.137 0.000 0.832 386 Q CB -0.257 28.400 28.738 -0.135 0.000 0.897 386 Q HN 0.656 nan 8.270 nan 0.000 0.427 387 Q N 0.536 120.270 119.800 -0.109 0.000 2.124 387 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 387 Q C 1.768 177.743 176.000 -0.042 0.000 0.977 387 Q CA 1.163 56.929 55.803 -0.062 0.000 0.850 387 Q CB -0.156 28.552 28.738 -0.050 0.000 0.901 387 Q HN 0.181 nan 8.270 nan 0.000 0.429 388 R N 0.772 121.220 120.500 -0.087 0.000 2.317 388 R HA 0.114 4.453 4.340 -0.001 0.000 0.208 388 R C -0.266 176.013 176.300 -0.035 0.000 0.914 388 R CA -0.087 55.983 56.100 -0.051 0.000 1.060 388 R CB 0.051 30.314 30.300 -0.062 0.000 1.015 388 R HN 0.213 nan 8.270 nan 0.000 0.498 389 N N 0.864 119.557 118.700 -0.011 0.000 2.696 389 N HA -0.211 4.528 4.740 -0.001 0.000 0.256 389 N C -1.115 174.376 175.510 -0.031 0.000 1.031 389 N CA 0.927 54.008 53.050 0.053 0.000 0.730 389 N CB -1.233 37.300 38.487 0.077 0.000 0.894 389 N HN 0.240 nan 8.380 nan 0.000 0.544 390 L N -0.045 121.116 121.223 -0.102 0.000 2.342 390 L HA 0.639 4.978 4.340 -0.001 0.000 0.271 390 L C 0.372 177.223 176.870 -0.032 0.000 1.008 390 L CA -0.590 54.209 54.840 -0.068 0.000 0.818 390 L CB 2.122 44.110 42.059 -0.118 0.000 1.296 390 L HN 0.159 nan 8.230 nan 0.000 0.427 391 M N 3.586 123.205 119.600 0.032 0.000 2.321 391 M HA 0.554 5.034 4.480 -0.001 0.000 0.315 391 M C -1.785 174.632 176.300 0.196 0.000 1.052 391 M CA -0.473 54.849 55.300 0.036 0.000 0.936 391 M CB 1.630 34.101 32.600 -0.215 0.000 1.639 391 M HN 0.476 nan 8.290 nan 0.000 0.433 392 L N 4.189 125.515 121.223 0.172 0.000 2.307 392 L HA 0.648 4.987 4.340 -0.001 0.000 0.282 392 L C 0.202 177.177 176.870 0.176 0.000 1.051 392 L CA -0.653 54.255 54.840 0.113 0.000 0.804 392 L CB 1.763 43.762 42.059 -0.100 0.000 1.197 392 L HN 0.793 nan 8.230 nan 0.000 0.431 393 T N 0.735 115.437 114.554 0.248 0.000 2.930 393 T HA 0.783 5.133 4.350 -0.001 0.000 0.290 393 T C -0.898 173.886 174.700 0.139 0.000 1.052 393 T CA -0.823 61.450 62.100 0.289 0.000 1.017 393 T CB 2.262 71.386 68.868 0.428 0.000 1.137 393 T HN 0.366 nan 8.240 nan 0.000 0.511 394 L N 1.873 123.145 121.223 0.082 0.000 2.562 394 L HA 0.532 4.871 4.340 -0.001 0.000 0.266 394 L C -0.705 176.124 176.870 -0.067 0.000 0.949 394 L CA -0.343 54.494 54.840 -0.004 0.000 0.879 394 L CB 2.046 44.103 42.059 -0.004 0.000 1.278 394 L HN 0.867 nan 8.230 nan 0.000 0.404 395 D N 2.052 122.403 120.400 -0.083 0.000 2.363 395 D HA 0.414 5.053 4.640 -0.001 0.000 0.214 395 D C 1.125 177.361 176.300 -0.107 0.000 1.093 395 D CA 0.550 54.482 54.000 -0.114 0.000 0.837 395 D CB 0.771 41.511 40.800 -0.099 0.000 0.948 395 D HN 0.955 nan 8.370 nan 0.000 0.507 396 G N -0.703 108.036 108.800 -0.101 0.000 2.376 396 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.208 396 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.208 396 G C 1.111 175.968 174.900 -0.072 0.000 1.032 396 G CA 0.050 45.085 45.100 -0.107 0.000 0.641 396 G HN 0.745 nan 8.290 nan 0.000 0.503 397 G N -0.219 108.546 108.800 -0.059 0.000 2.649 397 G HA2 0.369 4.329 3.960 -0.001 0.000 0.199 397 G HA3 0.369 4.329 3.960 -0.001 0.000 0.199 397 G C 0.167 175.039 174.900 -0.047 0.000 1.085 397 G CA 0.635 45.713 45.100 -0.037 0.000 0.804 397 G HN 0.502 nan 8.290 nan 0.000 0.671 398 N N 0.364 119.027 118.700 -0.063 0.000 2.238 398 N HA 0.521 5.260 4.740 -0.001 0.000 0.302 398 N C -1.417 174.044 175.510 -0.082 0.000 1.072 398 N CA -0.272 52.730 53.050 -0.080 0.000 0.792 398 N CB 3.092 41.540 38.487 -0.065 0.000 1.425 398 N HN -0.157 nan 8.380 nan 0.000 0.478 399 V N 2.128 121.973 119.914 -0.116 0.000 2.435 399 V HA 0.352 4.472 4.120 -0.001 0.000 0.290 399 V C -0.201 175.850 176.094 -0.073 0.000 1.030 399 V CA -0.789 61.454 62.300 -0.095 0.000 0.881 399 V CB 1.283 33.015 31.823 -0.152 0.000 0.983 399 V HN 0.560 nan 8.190 nan 0.000 0.445 400 N N 3.294 121.986 118.700 -0.013 0.000 2.372 400 N HA 0.507 5.246 4.740 -0.001 0.000 0.291 400 N C -0.954 174.528 175.510 -0.047 0.000 1.024 400 N CA -0.373 52.643 53.050 -0.058 0.000 0.873 400 N CB 2.549 41.030 38.487 -0.010 0.000 1.206 400 N HN 0.355 nan 8.380 nan 0.000 0.486 401 V N 3.089 122.912 119.914 -0.151 0.000 2.370 401 V HA 0.363 4.482 4.120 -0.001 0.000 0.279 401 V C -0.867 175.125 176.094 -0.169 0.000 1.029 401 V CA -0.508 61.764 62.300 -0.047 0.000 0.870 401 V CB -0.040 31.816 31.823 0.055 0.000 0.984 401 V HN 0.511 nan 8.190 nan 0.000 0.451 402 Y N 1.783 122.110 120.300 0.046 0.000 2.409 402 Y HA 0.460 5.010 4.550 -0.001 0.000 0.343 402 Y C 0.088 175.996 175.900 0.014 0.000 0.973 402 Y CA -1.003 57.116 58.100 0.031 0.000 1.064 402 Y CB 1.719 40.189 38.460 0.017 0.000 1.207 402 Y HN 0.665 nan 8.280 nan 0.000 0.452 403 D N 3.713 124.212 120.400 0.166 0.000 2.295 403 D HA 0.203 4.843 4.640 -0.001 0.000 0.248 403 D C 0.114 176.460 176.300 0.077 0.000 1.154 403 D CA -0.175 53.882 54.000 0.094 0.000 0.857 403 D CB 0.626 41.471 40.800 0.074 0.000 1.117 403 D HN 0.571 nan 8.370 nan 0.000 0.468 404 I N 0.930 121.500 120.570 -0.001 0.000 3.707 404 I HA 0.214 4.383 4.170 -0.001 0.000 0.330 404 I C 0.961 176.990 176.117 -0.147 0.000 1.572 404 I CA -0.468 60.795 61.300 -0.061 0.000 1.104 404 I CB 0.266 38.156 38.000 -0.184 0.000 1.240 404 I HN 0.203 nan 8.210 nan 0.000 0.475 405 S N -0.649 115.005 115.700 -0.076 0.000 2.481 405 S HA 0.087 4.557 4.470 -0.001 0.000 0.231 405 S C 0.918 175.480 174.600 -0.064 0.000 0.996 405 S CA 0.415 58.570 58.200 -0.074 0.000 0.942 405 S CB -0.270 62.927 63.200 -0.004 0.000 0.768 405 S HN 0.548 nan 8.310 nan 0.000 0.520 406 Q N 0.629 120.406 119.800 -0.039 0.000 2.301 406 Q HA 0.464 4.803 4.340 -0.001 0.000 0.267 406 Q C -2.157 173.830 176.000 -0.022 0.000 1.035 406 Q CA -2.530 53.258 55.803 -0.024 0.000 0.856 406 Q CB 1.153 29.888 28.738 -0.004 0.000 1.337 406 Q HN -0.029 nan 8.270 nan 0.000 0.450 407 P HA -0.219 nan 4.420 nan 0.000 0.218 407 P C -0.123 177.167 177.300 -0.016 0.000 1.154 407 P CA 1.477 64.553 63.100 -0.040 0.000 0.872 407 P CB 0.347 32.014 31.700 -0.054 0.000 0.790 408 E N 0.132 120.330 120.200 -0.003 0.000 2.152 408 E HA 0.187 4.536 4.350 -0.001 0.000 0.285 408 E C -2.334 174.302 176.600 0.060 0.000 1.043 408 E CA -2.670 53.741 56.400 0.019 0.000 0.839 408 E CB 0.123 29.829 29.700 0.010 0.000 1.069 408 E HN 0.067 nan 8.360 nan 0.000 0.399 409 P HA 0.118 nan 4.420 nan 0.000 0.271 409 P C -1.324 176.099 177.300 0.204 0.000 1.216 409 P CA -0.352 62.831 63.100 0.139 0.000 0.776 409 P CB 0.651 32.398 31.700 0.079 0.000 0.881 410 K N 3.051 123.580 120.400 0.215 0.000 2.235 410 K HA 0.404 4.723 4.320 -0.001 0.000 0.266 410 K C -1.196 175.511 176.600 0.178 0.000 0.980 410 K CA -0.927 55.465 56.287 0.175 0.000 0.849 410 K CB 0.295 32.850 32.500 0.093 0.000 1.098 410 K HN 0.244 nan 8.250 nan 0.000 0.445 411 L N 6.527 127.794 121.223 0.072 0.000 2.369 411 L HA 0.226 4.566 4.340 -0.001 0.000 0.279 411 L C -0.022 176.756 176.870 -0.154 0.000 1.108 411 L CA 0.518 55.206 54.840 -0.255 0.000 0.852 411 L CB 0.078 41.986 42.059 -0.253 0.000 1.169 411 L HN 0.906 nan 8.230 nan 0.000 0.452 412 L N 4.903 126.025 121.223 -0.170 0.000 2.168 412 L HA 0.245 4.585 4.340 -0.001 0.000 0.203 412 L C 0.898 177.722 176.870 -0.077 0.000 1.078 412 L CA 0.366 55.166 54.840 -0.067 0.000 0.780 412 L CB -0.237 41.824 42.059 0.002 0.000 0.939 412 L HN 0.786 nan 8.230 nan 0.000 0.451 413 R N -1.669 118.757 120.500 -0.123 0.000 2.728 413 R HA 0.370 4.709 4.340 -0.001 0.000 0.274 413 R C -1.576 174.652 176.300 -0.120 0.000 1.032 413 R CA -0.691 55.353 56.100 -0.094 0.000 0.866 413 R CB 1.231 31.506 30.300 -0.041 0.000 1.263 413 R HN -0.320 nan 8.270 nan 0.000 0.475 414 T N 2.187 116.686 114.554 -0.092 0.000 2.807 414 T HA 0.491 4.841 4.350 -0.001 0.000 0.279 414 T C -0.154 174.494 174.700 -0.087 0.000 0.993 414 T CA -0.621 61.425 62.100 -0.091 0.000 0.970 414 T CB 0.813 69.635 68.868 -0.076 0.000 0.950 414 T HN 0.368 nan 8.240 nan 0.000 0.441 415 I N 3.355 123.853 120.570 -0.120 0.000 2.297 415 I HA 0.282 4.451 4.170 -0.001 0.000 0.291 415 I C 0.536 176.552 176.117 -0.167 0.000 1.033 415 I CA -0.653 60.544 61.300 -0.172 0.000 1.253 415 I CB 0.741 38.557 38.000 -0.306 0.000 1.396 415 I HN 0.395 nan 8.210 nan 0.000 0.476 416 E N 4.848 124.980 120.200 -0.112 0.000 2.249 416 E HA 0.286 4.635 4.350 -0.001 0.000 0.280 416 E C 0.758 177.317 176.600 -0.068 0.000 1.016 416 E CA -0.183 56.171 56.400 -0.077 0.000 0.830 416 E CB 1.725 31.396 29.700 -0.048 0.000 1.081 416 E HN 0.898 nan 8.360 nan 0.000 0.395 417 G N 2.609 111.379 108.800 -0.051 0.000 2.273 417 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.280 417 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.280 417 G C 0.847 175.756 174.900 0.015 0.000 1.047 417 G CA 0.389 45.480 45.100 -0.015 0.000 0.869 417 G HN 0.603 nan 8.290 nan 0.000 0.502 418 A N -1.401 121.387 122.820 -0.054 0.000 2.119 418 A HA 0.706 5.025 4.320 -0.001 0.000 0.217 418 A C 1.500 179.257 177.584 0.289 0.000 1.153 418 A CA 2.024 54.028 52.037 -0.055 0.000 0.692 418 A CB 0.071 18.843 19.000 -0.380 0.000 0.799 418 A HN 2.405 nan 8.150 nan 0.000 0.458 419 A N -1.754 121.181 122.820 0.192 0.000 2.601 419 A HA 0.602 4.921 4.320 -0.001 0.000 0.291 419 A C 0.038 177.690 177.584 0.113 0.000 1.075 419 A CA -0.090 52.090 52.037 0.238 0.000 0.671 419 A CB 0.163 19.239 19.000 0.126 0.000 1.277 419 A HN 0.076 nan 8.150 nan 0.000 0.417 420 E N -0.233 120.028 120.200 0.100 0.000 2.166 420 E HA 0.337 4.687 4.350 -0.001 0.000 0.192 420 E C 0.566 177.171 176.600 0.009 0.000 0.967 420 E CA 0.968 57.399 56.400 0.051 0.000 0.840 420 E CB 0.411 30.153 29.700 0.069 0.000 0.795 420 E HN 0.859 nan 8.360 nan 0.000 0.470 421 A N 1.279 124.093 122.820 -0.009 0.000 3.300 421 A HA 0.304 4.623 4.320 -0.001 0.000 0.300 421 A C -0.728 176.797 177.584 -0.098 0.000 1.099 421 A CA -0.404 51.601 52.037 -0.054 0.000 0.846 421 A CB 0.975 19.966 19.000 -0.015 0.000 1.255 421 A HN 0.002 nan 8.150 nan 0.000 0.519 422 S N 0.796 116.434 115.700 -0.103 0.000 2.454 422 S HA 0.681 5.151 4.470 -0.001 0.000 0.306 422 S C 0.298 174.798 174.600 -0.166 0.000 1.100 422 S CA -0.482 57.644 58.200 -0.124 0.000 1.087 422 S CB 0.622 63.778 63.200 -0.073 0.000 1.019 422 S HN 0.545 nan 8.310 nan 0.000 0.480 423 L N 3.871 124.965 121.223 -0.216 0.000 2.959 423 L HA 0.449 4.789 4.340 -0.001 0.000 0.259 423 L C 0.409 177.190 176.870 -0.147 0.000 1.185 423 L CA 0.009 54.701 54.840 -0.247 0.000 0.998 423 L CB 0.310 42.081 42.059 -0.480 0.000 1.337 423 L HN 0.605 nan 8.230 nan 0.000 0.555 424 Q N 0.990 120.729 119.800 -0.102 0.000 2.268 424 Q HA 0.478 4.818 4.340 -0.001 0.000 0.266 424 Q C -1.994 173.997 176.000 -0.016 0.000 1.006 424 Q CA -0.172 55.606 55.803 -0.042 0.000 0.824 424 Q CB 3.596 32.307 28.738 -0.046 0.000 1.306 424 Q HN -0.068 nan 8.270 nan 0.000 0.424 425 V N 3.850 123.767 119.914 0.005 0.000 2.735 425 V HA 0.598 4.718 4.120 -0.001 0.000 0.310 425 V C -1.645 174.450 176.094 0.002 0.000 1.061 425 V CA -0.157 62.138 62.300 -0.008 0.000 0.913 425 V CB 2.337 34.128 31.823 -0.053 0.000 1.005 425 V HN 0.904 nan 8.190 nan 0.000 0.428 426 Q N 4.551 124.362 119.800 0.018 0.000 2.331 426 Q HA 0.488 4.828 4.340 -0.001 0.000 0.272 426 Q C -1.626 174.427 176.000 0.089 0.000 1.062 426 Q CA -0.481 55.363 55.803 0.069 0.000 0.806 426 Q CB 3.014 31.812 28.738 0.100 0.000 1.312 426 Q HN 0.700 nan 8.270 nan 0.000 0.431 427 F N 1.148 121.178 119.950 0.132 0.000 2.418 427 F HA 0.082 4.609 4.527 -0.001 0.000 0.341 427 F C 1.131 177.073 175.800 0.237 0.000 1.120 427 F CA -0.132 57.970 58.000 0.170 0.000 1.232 427 F CB 0.550 39.591 39.000 0.068 0.000 1.175 427 F HN 0.459 nan 8.300 nan 0.000 0.569 428 H N 3.910 123.281 119.070 0.502 0.000 3.001 428 H HA 0.060 4.615 4.556 -0.001 0.000 0.334 428 H C -2.194 173.269 175.328 0.225 0.000 1.034 428 H CA -1.285 54.981 56.048 0.362 0.000 1.420 428 H CB 0.781 30.785 29.762 0.403 0.000 1.405 428 H HN 0.232 nan 8.280 nan 0.000 0.593 429 P HA -0.056 nan 4.420 nan 0.000 0.268 429 P C 0.383 177.816 177.300 0.221 0.000 1.204 429 P CA 0.100 63.288 63.100 0.146 0.000 0.768 429 P CB 0.627 32.345 31.700 0.029 0.000 0.842 430 V N -0.007 119.979 119.914 0.119 0.000 3.346 430 V HA 0.575 4.694 4.120 -0.001 0.000 0.309 430 V C 0.483 176.607 176.094 0.049 0.000 1.457 430 V CA 0.361 62.715 62.300 0.090 0.000 1.069 430 V CB 0.216 32.078 31.823 0.065 0.000 0.944 430 V HN 0.555 nan 8.190 nan 0.000 0.449 431 G N 0.000 108.824 108.800 0.041 0.000 5.446 431 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 431 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 431 G CA 0.000 45.115 45.100 0.025 0.000 0.502 431 G HN 0.000 nan 8.290 nan 0.000 0.925