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 2hj4_1_B DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPV 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 30.302 30.300 0.004 0.000 0.687 74 E N 0.260 120.465 120.200 0.008 0.000 2.277 74 E HA 0.565 4.913 4.350 -0.003 0.000 0.266 74 E C -1.430 175.179 176.600 0.014 0.000 0.901 74 E CA -1.003 55.403 56.400 0.011 0.000 0.782 74 E CB 3.298 33.003 29.700 0.009 0.000 1.228 74 E HN -0.141 nan 8.360 nan 0.000 0.424 75 V N 2.294 122.220 119.914 0.020 0.000 2.656 75 V HA 0.227 4.345 4.120 -0.003 0.000 0.307 75 V C -0.771 175.345 176.094 0.035 0.000 1.051 75 V CA -0.934 61.381 62.300 0.024 0.000 0.893 75 V CB 1.745 33.583 31.823 0.024 0.000 0.999 75 V HN 0.507 nan 8.190 nan 0.000 0.426 76 L N 5.181 126.426 121.223 0.036 0.000 2.410 76 L HA 0.627 4.966 4.340 -0.003 0.000 0.273 76 L C 0.473 177.385 176.870 0.069 0.000 1.152 76 L CA 0.928 55.799 54.840 0.051 0.000 0.855 76 L CB 1.083 43.167 42.059 0.042 0.000 1.129 76 L HN 0.971 nan 8.230 nan 0.000 0.463 77 T N 1.841 116.468 114.554 0.122 0.000 2.908 77 T HA 0.904 5.252 4.350 -0.003 0.000 0.290 77 T C 0.030 174.823 174.700 0.155 0.000 1.034 77 T CA -0.224 61.953 62.100 0.128 0.000 1.010 77 T CB 1.604 70.580 68.868 0.180 0.000 1.068 77 T HN 0.804 nan 8.240 nan 0.000 0.481 78 G N -0.893 107.902 108.800 -0.010 0.000 3.119 78 G HA2 0.610 4.568 3.960 -0.003 0.000 0.206 78 G HA3 0.610 4.568 3.960 -0.003 0.000 0.206 78 G C 0.827 175.514 174.900 -0.355 0.000 1.313 78 G CA -0.536 44.533 45.100 -0.052 0.000 1.010 78 G HN 1.969 nan 8.290 nan 0.000 0.578 79 G N -1.604 107.074 108.800 -0.203 0.000 2.159 79 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.256 79 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.256 79 G C 0.377 175.143 174.900 -0.224 0.000 0.977 79 G CA 0.589 45.563 45.100 -0.209 0.000 0.652 79 G HN 0.775 nan 8.290 nan 0.000 0.531 80 H N 0.355 119.447 119.070 0.037 0.000 2.505 80 H HA 0.625 5.179 4.556 -0.003 0.000 0.355 80 H C 0.404 175.753 175.328 0.036 0.000 1.179 80 H CA 0.447 56.513 56.048 0.031 0.000 1.343 80 H CB 1.464 31.242 29.762 0.027 0.000 1.501 80 H HN 0.207 nan 8.280 nan 0.000 0.569 81 S N 0.232 116.034 115.700 0.170 0.000 2.687 81 S HA 0.214 4.682 4.470 -0.003 0.000 0.283 81 S C 0.122 174.768 174.600 0.076 0.000 1.170 81 S CA -0.877 57.384 58.200 0.102 0.000 1.008 81 S CB 1.623 64.866 63.200 0.072 0.000 1.026 81 S HN 0.290 nan 8.310 nan 0.000 0.541 82 V N 3.068 123.011 119.914 0.049 0.000 2.694 82 V HA -0.021 4.097 4.120 -0.003 0.000 0.306 82 V C 1.652 177.742 176.094 -0.007 0.000 1.054 82 V CA 0.759 63.066 62.300 0.011 0.000 1.161 82 V CB 0.848 32.669 31.823 -0.004 0.000 0.916 82 V HN 1.133 nan 8.190 nan 0.000 0.490 83 S N 3.688 119.373 115.700 -0.025 0.000 2.406 83 S HA 0.106 4.574 4.470 -0.003 0.000 0.228 83 S C 0.878 175.454 174.600 -0.039 0.000 1.020 83 S CA 0.468 58.650 58.200 -0.030 0.000 0.965 83 S CB 0.010 63.187 63.200 -0.039 0.000 0.798 83 S HN 1.079 nan 8.310 nan 0.000 0.488 84 A N 2.954 125.742 122.820 -0.054 0.000 2.303 84 A HA 0.717 5.035 4.320 -0.003 0.000 0.317 84 A C -2.529 175.016 177.584 -0.065 0.000 1.149 84 A CA -2.223 49.776 52.037 -0.063 0.000 0.822 84 A CB 0.233 19.185 19.000 -0.080 0.000 1.131 84 A HN 0.325 nan 8.150 nan 0.000 0.493 85 P HA 0.030 nan 4.420 nan 0.000 0.268 85 P C 0.238 177.480 177.300 -0.097 0.000 1.208 85 P CA 0.137 63.198 63.100 -0.065 0.000 0.777 85 P CB 0.498 32.169 31.700 -0.047 0.000 0.875 86 Q N 1.018 120.726 119.800 -0.154 0.000 2.152 86 Q HA -0.216 4.123 4.340 -0.003 0.000 0.206 86 Q C 1.825 177.745 176.000 -0.135 0.000 0.985 86 Q CA 1.611 57.211 55.803 -0.339 0.000 0.863 86 Q CB -0.124 28.281 28.738 -0.555 0.000 0.904 86 Q HN 0.613 nan 8.270 nan 0.000 0.422 87 E N 0.249 120.439 120.200 -0.017 0.000 2.333 87 E HA -0.173 4.176 4.350 -0.003 0.000 0.198 87 E C 0.717 177.434 176.600 0.195 0.000 1.007 87 E CA 0.917 57.380 56.400 0.105 0.000 0.845 87 E CB -0.171 29.574 29.700 0.075 0.000 0.766 87 E HN 0.315 nan 8.360 nan 0.000 0.507 88 N N 0.527 119.267 118.700 0.067 0.000 2.336 88 N HA 0.068 4.807 4.740 -0.003 0.000 0.189 88 N C -0.154 175.422 175.510 0.109 0.000 1.113 88 N CA 0.114 53.141 53.050 -0.040 0.000 0.858 88 N CB 0.352 38.738 38.487 -0.168 0.000 0.970 88 N HN 0.127 nan 8.380 nan 0.000 0.471 89 R N 0.780 121.386 120.500 0.176 0.000 2.368 89 R HA 0.510 4.849 4.340 -0.003 0.000 0.302 89 R C 0.015 176.363 176.300 0.080 0.000 1.002 89 R CA -0.509 55.616 56.100 0.043 0.000 0.929 89 R CB 1.560 31.829 30.300 -0.051 0.000 1.073 89 R HN 0.122 nan 8.270 nan 0.000 0.464 90 I N -1.379 119.092 120.570 -0.165 0.000 2.892 90 I HA 0.520 4.689 4.170 -0.003 0.000 0.306 90 I C -1.323 174.479 176.117 -0.525 0.000 1.078 90 I CA -1.297 59.868 61.300 -0.225 0.000 1.032 90 I CB 1.920 39.800 38.000 -0.199 0.000 1.229 90 I HN 0.429 nan 8.210 nan 0.000 0.435 91 Y N 3.285 123.587 120.300 0.003 0.000 2.326 91 Y HA 0.578 5.126 4.550 -0.003 0.000 0.331 91 Y C -0.426 175.472 175.900 -0.004 0.000 0.962 91 Y CA -0.953 57.151 58.100 0.006 0.000 1.167 91 Y CB 2.034 40.486 38.460 -0.013 0.000 1.148 91 Y HN 0.273 nan 8.280 nan 0.000 0.463 92 V N 5.311 125.302 119.914 0.128 0.000 2.333 92 V HA 0.220 4.338 4.120 -0.003 0.000 0.274 92 V C -0.041 176.062 176.094 0.015 0.000 1.028 92 V CA -0.704 61.642 62.300 0.077 0.000 0.851 92 V CB 1.098 33.001 31.823 0.134 0.000 1.000 92 V HN 0.706 nan 8.190 nan 0.000 0.456 93 M N 4.981 124.563 119.600 -0.030 0.000 2.201 93 M HA 0.329 4.807 4.480 -0.003 0.000 0.345 93 M C -0.367 175.846 176.300 -0.145 0.000 1.352 93 M CA -0.170 55.073 55.300 -0.095 0.000 1.218 93 M CB 0.035 32.576 32.600 -0.097 0.000 1.512 93 M HN 0.559 nan 8.290 nan 0.000 0.447 94 D N 2.224 122.501 120.400 -0.205 0.000 2.347 94 D HA 0.177 4.816 4.640 -0.003 0.000 0.235 94 D C 0.819 177.021 176.300 -0.163 0.000 1.149 94 D CA 0.153 54.037 54.000 -0.194 0.000 0.850 94 D CB 1.062 41.684 40.800 -0.296 0.000 1.061 94 D HN 0.745 nan 8.370 nan 0.000 0.487 95 S N 2.050 117.669 115.700 -0.135 0.000 2.423 95 S HA -0.120 4.348 4.470 -0.003 0.000 0.231 95 S C 1.145 175.711 174.600 -0.058 0.000 1.014 95 S CA 0.370 58.499 58.200 -0.118 0.000 0.965 95 S CB -0.425 62.715 63.200 -0.100 0.000 0.785 95 S HN 0.496 nan 8.310 nan 0.000 0.495 96 V N 1.839 121.741 119.914 -0.021 0.000 5.830 96 V HA -0.239 3.879 4.120 -0.003 0.000 0.274 96 V C 0.810 176.922 176.094 0.031 0.000 0.632 96 V CA 0.972 63.287 62.300 0.026 0.000 0.594 96 V CB -2.964 28.883 31.823 0.040 0.000 0.249 96 V HN 0.600 nan 8.190 nan 0.000 0.697 97 F N 0.876 120.760 119.950 -0.111 0.000 2.202 97 F HA -0.197 4.329 4.527 -0.002 0.000 0.301 97 F C 2.065 177.784 175.800 -0.135 0.000 1.082 97 F CA 2.441 60.365 58.000 -0.126 0.000 1.313 97 F CB 0.070 38.995 39.000 -0.125 0.000 1.024 97 F HN 0.343 nan 8.300 nan 0.000 0.495 98 M N -0.948 118.566 119.600 -0.143 0.000 2.374 98 M HA -0.119 4.359 4.480 -0.003 0.000 0.264 98 M C 0.156 175.968 176.300 -0.812 0.000 1.067 98 M CA 1.436 56.493 55.300 -0.406 0.000 1.103 98 M CB -1.060 31.358 32.600 -0.302 0.000 1.402 98 M HN 0.126 nan 8.290 nan 0.000 0.444 99 H N -0.346 118.675 119.070 -0.082 0.000 2.439 99 H HA 0.202 4.756 4.556 -0.003 0.000 0.228 99 H C 0.661 175.957 175.328 -0.053 0.000 1.423 99 H CA -0.477 55.538 56.048 -0.056 0.000 1.386 99 H CB 0.351 30.103 29.762 -0.018 0.000 1.641 99 H HN 0.075 nan 8.280 nan 0.000 0.508 100 L N 2.175 123.358 121.223 -0.067 0.000 2.450 100 L HA -0.080 4.259 4.340 -0.003 0.000 0.224 100 L C 2.140 179.015 176.870 0.008 0.000 1.149 100 L CA 1.705 56.472 54.840 -0.122 0.000 0.816 100 L CB -0.381 41.493 42.059 -0.308 0.000 0.932 100 L HN 0.429 nan 8.230 nan 0.000 0.449 101 T N -4.335 110.334 114.554 0.191 0.000 3.160 101 T HA -0.035 4.313 4.350 -0.003 0.000 0.257 101 T C 1.138 175.916 174.700 0.129 0.000 1.147 101 T CA 0.527 62.780 62.100 0.254 0.000 1.064 101 T CB -0.277 68.723 68.868 0.220 0.000 0.949 101 T HN 0.486 nan 8.240 nan 0.000 0.526 102 E N 1.888 122.139 120.200 0.084 0.000 3.157 102 E HA 0.215 4.564 4.350 -0.003 0.000 0.203 102 E C -0.062 176.551 176.600 0.022 0.000 0.982 102 E CA -0.340 56.096 56.400 0.060 0.000 1.217 102 E CB 0.523 30.263 29.700 0.067 0.000 1.123 102 E HN 0.619 nan 8.360 nan 0.000 0.457 103 S N 1.258 116.944 115.700 -0.024 0.000 2.576 103 S HA 0.261 4.730 4.470 -0.003 0.000 0.272 103 S C 0.228 174.781 174.600 -0.078 0.000 1.352 103 S CA -0.411 57.743 58.200 -0.076 0.000 1.021 103 S CB 1.087 64.208 63.200 -0.132 0.000 0.887 103 S HN 0.407 nan 8.310 nan 0.000 0.542 104 R N -0.568 119.851 120.500 -0.136 0.000 2.728 104 R HA 0.447 4.785 4.340 -0.003 0.000 0.274 104 R C -2.316 173.847 176.300 -0.230 0.000 1.032 104 R CA -0.877 55.134 56.100 -0.148 0.000 0.866 104 R CB 0.410 30.664 30.300 -0.076 0.000 1.263 104 R HN 0.501 nan 8.270 nan 0.000 0.475 105 V N 2.554 122.369 119.914 -0.165 0.000 2.394 105 V HA 0.372 4.490 4.120 -0.003 0.000 0.282 105 V C -0.299 175.780 176.094 -0.025 0.000 1.031 105 V CA -0.689 61.546 62.300 -0.108 0.000 0.881 105 V CB 0.978 32.773 31.823 -0.046 0.000 0.982 105 V HN 0.571 nan 8.190 nan 0.000 0.451 106 H N 3.110 122.193 119.070 0.022 0.000 2.467 106 H HA 0.545 5.100 4.556 -0.003 0.000 0.326 106 H C -0.427 174.774 175.328 -0.211 0.000 1.094 106 H CA -0.683 55.318 56.048 -0.078 0.000 1.253 106 H CB 1.882 31.754 29.762 0.183 0.000 1.439 106 H HN 0.397 nan 8.280 nan 0.000 0.479 107 V N 5.186 124.838 119.914 -0.437 0.000 2.398 107 V HA 0.251 4.370 4.120 -0.003 0.000 0.286 107 V C -0.548 175.140 176.094 -0.677 0.000 1.026 107 V CA -0.610 61.386 62.300 -0.507 0.000 0.868 107 V CB 0.410 31.970 31.823 -0.437 0.000 0.982 107 V HN 0.619 nan 8.190 nan 0.000 0.443 108 Y N 1.404 121.483 120.300 -0.369 0.000 2.536 108 Y HA 0.434 4.982 4.550 -0.002 0.000 0.347 108 Y C 0.092 175.887 175.900 -0.174 0.000 1.000 108 Y CA -0.865 57.097 58.100 -0.230 0.000 1.051 108 Y CB 1.913 40.299 38.460 -0.123 0.000 1.259 108 Y HN 0.567 nan 8.280 nan 0.000 0.468 109 D N 1.735 122.170 120.400 0.058 0.000 2.347 109 D HA 0.001 4.639 4.640 -0.003 0.000 0.235 109 D C 0.321 176.632 176.300 0.018 0.000 1.149 109 D CA -0.220 53.769 54.000 -0.017 0.000 0.850 109 D CB 0.619 41.379 40.800 -0.066 0.000 1.061 109 D HN 0.613 nan 8.370 nan 0.000 0.487 110 Y N 1.848 122.169 120.300 0.036 0.000 2.571 110 Y HA -0.050 4.499 4.550 -0.002 0.000 0.294 110 Y C 1.929 177.849 175.900 0.034 0.000 1.141 110 Y CA 1.184 59.298 58.100 0.024 0.000 1.308 110 Y CB -0.718 37.765 38.460 0.038 0.000 1.002 110 Y HN 0.287 nan 8.280 nan 0.000 0.551 111 T N -1.678 112.604 114.554 -0.453 0.000 3.023 111 T HA -0.060 4.288 4.350 -0.003 0.000 0.266 111 T C 1.037 175.674 174.700 -0.106 0.000 1.093 111 T CA 1.104 63.016 62.100 -0.313 0.000 1.129 111 T CB -0.422 68.213 68.868 -0.388 0.000 0.899 111 T HN 0.620 nan 8.240 nan 0.000 0.491 112 N N -0.455 118.204 118.700 -0.068 0.000 2.036 112 N HA 0.238 4.976 4.740 -0.003 0.000 0.228 112 N C 1.294 176.816 175.510 0.020 0.000 1.368 112 N CA 0.409 53.446 53.050 -0.022 0.000 0.846 112 N CB 0.001 38.470 38.487 -0.031 0.000 1.145 112 N HN 0.534 nan 8.380 nan 0.000 0.502 113 G N 0.800 109.632 108.800 0.053 0.000 2.159 113 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.256 113 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.256 113 G C -0.232 174.829 174.900 0.268 0.000 0.977 113 G CA 0.376 45.545 45.100 0.115 0.000 0.652 113 G HN 0.636 nan 8.290 nan 0.000 0.531 114 K N 0.147 120.655 120.400 0.180 0.000 2.379 114 K HA 0.434 4.753 4.320 -0.003 0.000 0.284 114 K C -0.046 176.604 176.600 0.083 0.000 1.044 114 K CA -0.846 55.520 56.287 0.133 0.000 0.974 114 K CB 0.087 32.608 32.500 0.034 0.000 0.962 114 K HN 0.085 nan 8.250 nan 0.000 0.474 115 F N 5.969 125.805 119.950 -0.190 0.000 2.506 115 F HA 0.057 4.582 4.527 -0.003 0.000 0.371 115 F C 0.479 176.073 175.800 -0.343 0.000 1.078 115 F CA 0.090 57.737 58.000 -0.589 0.000 1.195 115 F CB 0.436 39.136 39.000 -0.501 0.000 1.099 115 F HN 0.548 nan 8.300 nan 0.000 0.548 116 L N 5.163 125.986 121.223 -0.666 0.000 2.609 116 L HA 0.462 4.801 4.340 -0.003 0.000 0.230 116 L C 0.985 177.644 176.870 -0.351 0.000 1.087 116 L CA 0.371 54.992 54.840 -0.364 0.000 0.874 116 L CB -0.277 41.600 42.059 -0.303 0.000 1.114 116 L HN 0.856 nan 8.230 nan 0.000 0.488 117 G N 0.520 108.879 108.800 -0.736 0.000 2.359 117 G HA2 0.363 4.321 3.960 -0.003 0.000 0.293 117 G HA3 0.363 4.321 3.960 -0.003 0.000 0.293 117 G C -1.498 173.137 174.900 -0.441 0.000 1.300 117 G CA -0.380 44.511 45.100 -0.348 0.000 0.888 117 G HN -0.033 nan 8.290 nan 0.000 0.541 118 M N -1.769 117.786 119.600 -0.075 0.000 2.682 118 M HA 0.797 5.275 4.480 -0.003 0.000 0.272 118 M C -1.653 174.632 176.300 -0.025 0.000 1.232 118 M CA -1.129 54.181 55.300 0.016 0.000 0.849 118 M CB 2.228 34.996 32.600 0.281 0.000 1.695 118 M HN 0.695 nan 8.290 nan 0.000 0.481 119 V N 1.835 121.673 119.914 -0.127 0.000 2.443 119 V HA 0.575 4.693 4.120 -0.003 0.000 0.293 119 V C -2.367 173.559 176.094 -0.280 0.000 1.021 119 V CA -1.341 60.711 62.300 -0.413 0.000 0.848 119 V CB 1.818 33.206 31.823 -0.725 0.000 0.998 119 V HN 0.716 nan 8.190 nan 0.000 0.424 120 P HA 0.226 nan 4.420 nan 0.000 0.276 120 P C 0.242 177.526 177.300 -0.027 0.000 1.230 120 P CA 0.059 63.147 63.100 -0.020 0.000 0.776 120 P CB 1.060 32.827 31.700 0.112 0.000 0.888 121 T N -0.874 113.663 114.554 -0.028 0.000 3.337 121 T HA 0.538 4.886 4.350 -0.003 0.000 0.299 121 T C 0.739 175.400 174.700 -0.064 0.000 0.998 121 T CA 0.276 62.353 62.100 -0.039 0.000 0.948 121 T CB -0.435 68.382 68.868 -0.086 0.000 1.170 121 T HN 0.599 nan 8.240 nan 0.000 0.508 122 A N 1.909 124.714 122.820 -0.024 0.000 5.578 122 A HA -0.171 4.148 4.320 -0.003 0.000 0.312 122 A C -0.024 177.565 177.584 0.009 0.000 1.861 122 A CA 0.833 52.848 52.037 -0.037 0.000 0.719 122 A CB -1.740 17.092 19.000 -0.279 0.000 1.323 122 A HN 1.092 nan 8.150 nan 0.000 0.387 123 F N 3.186 123.053 119.950 -0.139 0.000 2.444 123 F HA 0.454 4.980 4.527 -0.002 0.000 0.360 123 F C 1.272 177.044 175.800 -0.046 0.000 1.106 123 F CA 0.441 58.402 58.000 -0.065 0.000 1.170 123 F CB -0.068 38.912 39.000 -0.034 0.000 1.113 123 F HN 0.847 nan 8.300 nan 0.000 0.521 124 N N 4.244 122.594 118.700 -0.585 0.000 2.667 124 N HA -0.175 4.563 4.740 -0.003 0.000 0.263 124 N C 0.064 175.491 175.510 -0.139 0.000 1.038 124 N CA 0.268 53.055 53.050 -0.438 0.000 0.749 124 N CB -0.679 37.467 38.487 -0.569 0.000 0.892 124 N HN 0.975 nan 8.380 nan 0.000 0.546 125 G N 1.211 109.928 108.800 -0.139 0.000 2.544 125 G HA2 0.170 4.128 3.960 -0.003 0.000 0.242 125 G HA3 0.170 4.128 3.960 -0.003 0.000 0.242 125 G C -0.415 174.415 174.900 -0.116 0.000 1.247 125 G CA -0.104 44.948 45.100 -0.080 0.000 0.840 125 G HN 0.628 nan 8.290 nan 0.000 0.578 126 H N -0.858 118.095 119.070 -0.195 0.000 2.731 126 H HA 0.635 5.189 4.556 -0.003 0.000 0.368 126 H C -0.964 174.337 175.328 -0.046 0.000 1.168 126 H CA -0.665 55.295 56.048 -0.146 0.000 1.181 126 H CB 2.614 32.218 29.762 -0.262 0.000 1.743 126 H HN 0.418 nan 8.280 nan 0.000 0.547 127 V N 1.934 122.016 119.914 0.281 0.000 2.971 127 V HA 0.321 4.439 4.120 -0.003 0.000 0.309 127 V C -1.500 174.779 176.094 0.309 0.000 1.130 127 V CA -0.403 62.073 62.300 0.293 0.000 0.964 127 V CB 2.381 34.244 31.823 0.066 0.000 1.029 127 V HN 0.995 nan 8.190 nan 0.000 0.427 128 Q N 3.777 123.694 119.800 0.195 0.000 2.590 128 Q HA 0.799 5.137 4.340 -0.003 0.000 0.295 128 Q C -2.157 173.712 176.000 -0.219 0.000 0.973 128 Q CA -0.940 54.842 55.803 -0.037 0.000 0.768 128 Q CB 2.446 31.122 28.738 -0.103 0.000 1.479 128 Q HN 0.476 nan 8.270 nan 0.000 0.419 129 V N 1.756 121.468 119.914 -0.337 0.000 2.483 129 V HA 0.401 4.519 4.120 -0.003 0.000 0.295 129 V C 0.117 175.936 176.094 -0.458 0.000 1.035 129 V CA -0.520 61.468 62.300 -0.520 0.000 0.896 129 V CB 1.544 32.984 31.823 -0.639 0.000 0.986 129 V HN 0.908 nan 8.190 nan 0.000 0.447 130 S N 3.303 118.613 115.700 -0.651 0.000 2.563 130 S HA 0.031 4.499 4.470 -0.003 0.000 0.284 130 S C 0.992 175.472 174.600 -0.200 0.000 1.331 130 S CA -0.259 57.679 58.200 -0.437 0.000 1.047 130 S CB 0.238 63.169 63.200 -0.448 0.000 0.859 130 S HN 0.695 nan 8.310 nan 0.000 0.514 131 N N 2.289 120.946 118.700 -0.072 0.000 2.192 131 N HA -0.143 4.595 4.740 -0.003 0.000 0.188 131 N C 1.204 176.697 175.510 -0.030 0.000 1.013 131 N CA 1.646 54.673 53.050 -0.039 0.000 0.863 131 N CB -0.571 37.916 38.487 -0.001 0.000 0.990 131 N HN 0.944 nan 8.380 nan 0.000 0.430 132 D N -1.061 119.322 120.400 -0.027 0.000 2.363 132 D HA 0.049 4.687 4.640 -0.003 0.000 0.220 132 D C 1.224 177.533 176.300 0.015 0.000 0.994 132 D CA 0.861 54.860 54.000 -0.002 0.000 0.890 132 D CB -0.508 40.293 40.800 0.003 0.000 0.906 132 D HN 0.229 nan 8.370 nan 0.000 0.530 133 G N 0.610 109.393 108.800 -0.028 0.000 2.162 133 G HA2 -0.384 3.575 3.960 -0.003 0.000 0.260 133 G HA3 -0.384 3.575 3.960 -0.003 0.000 0.260 133 G C 1.050 176.032 174.900 0.138 0.000 0.976 133 G CA 0.603 45.736 45.100 0.055 0.000 0.655 133 G HN 0.482 nan 8.290 nan 0.000 0.533 134 K N -0.812 119.601 120.400 0.021 0.000 2.284 134 K HA 0.132 4.450 4.320 -0.003 0.000 0.198 134 K C 0.811 177.411 176.600 -0.000 0.000 1.048 134 K CA 0.641 56.950 56.287 0.036 0.000 0.987 134 K CB 0.141 32.651 32.500 0.017 0.000 0.800 134 K HN 0.167 nan 8.250 nan 0.000 0.486 135 K N 0.793 121.119 120.400 -0.124 0.000 2.435 135 K HA 0.426 4.744 4.320 -0.003 0.000 0.251 135 K C -0.679 175.707 176.600 -0.357 0.000 0.954 135 K CA -0.585 55.597 56.287 -0.175 0.000 0.820 135 K CB 2.248 34.639 32.500 -0.182 0.000 1.292 135 K HN -0.092 nan 8.250 nan 0.000 0.436 136 I N 2.231 122.684 120.570 -0.196 0.000 2.377 136 I HA 0.320 4.488 4.170 -0.003 0.000 0.293 136 I C -0.574 175.515 176.117 -0.048 0.000 0.987 136 I CA -0.850 60.306 61.300 -0.241 0.000 1.185 136 I CB 0.777 38.692 38.000 -0.141 0.000 1.341 136 I HN 0.370 nan 8.210 nan 0.000 0.455 137 Y N 3.953 124.295 120.300 0.070 0.000 2.330 137 Y HA 0.470 5.018 4.550 -0.003 0.000 0.336 137 Y C 0.750 176.852 175.900 0.337 0.000 1.036 137 Y CA -0.920 57.307 58.100 0.213 0.000 1.125 137 Y CB 1.805 40.343 38.460 0.129 0.000 1.194 137 Y HN 0.508 nan 8.280 nan 0.000 0.469 138 T N 1.341 116.201 114.554 0.509 0.000 2.924 138 T HA 0.687 5.035 4.350 -0.003 0.000 0.291 138 T C -0.775 173.997 174.700 0.121 0.000 1.045 138 T CA -1.021 61.253 62.100 0.291 0.000 1.015 138 T CB 2.141 71.088 68.868 0.132 0.000 1.103 138 T HN 0.704 nan 8.240 nan 0.000 0.496 139 M N 2.112 121.554 119.600 -0.263 0.000 2.327 139 M HA 0.617 5.095 4.480 -0.003 0.000 0.298 139 M C -1.119 175.064 176.300 -0.194 0.000 1.065 139 M CA -0.128 54.945 55.300 -0.378 0.000 0.916 139 M CB 1.991 33.989 32.600 -1.004 0.000 1.630 139 M HN 1.033 nan 8.290 nan 0.000 0.442 140 T N 1.538 116.026 114.554 -0.111 0.000 2.711 140 T HA 0.632 4.980 4.350 -0.003 0.000 0.302 140 T C -1.541 173.074 174.700 -0.142 0.000 1.373 140 T CA -0.334 61.690 62.100 -0.128 0.000 1.000 140 T CB 2.169 70.914 68.868 -0.204 0.000 1.483 140 T HN 0.700 nan 8.240 nan 0.000 0.499 141 T N 2.003 116.452 114.554 -0.175 0.000 2.848 141 T HA 0.705 5.053 4.350 -0.003 0.000 0.285 141 T C -1.600 172.900 174.700 -0.334 0.000 0.995 141 T CA -0.248 61.758 62.100 -0.156 0.000 0.970 141 T CB 0.615 69.487 68.868 0.006 0.000 0.976 141 T HN 0.442 nan 8.240 nan 0.000 0.441 142 Y N 1.319 121.562 120.300 -0.095 0.000 2.549 142 Y HA 0.571 5.120 4.550 -0.003 0.000 0.339 142 Y C 0.797 176.507 175.900 -0.317 0.000 1.053 142 Y CA -1.070 56.975 58.100 -0.093 0.000 1.105 142 Y CB 1.586 40.017 38.460 -0.049 0.000 1.258 142 Y HN 0.572 nan 8.280 nan 0.000 0.478 143 H N 0.087 119.243 119.070 0.145 0.000 2.821 143 H HA 0.208 4.762 4.556 -0.003 0.000 0.373 143 H C -0.006 175.355 175.328 0.055 0.000 1.165 143 H CA -0.644 55.440 56.048 0.061 0.000 1.154 143 H CB 2.153 31.912 29.762 -0.005 0.000 1.765 143 H HN 0.802 nan 8.280 nan 0.000 0.549 144 E N 0.824 121.107 120.200 0.139 0.000 2.114 144 E HA -0.163 4.185 4.350 -0.003 0.000 0.199 144 E C 0.547 177.185 176.600 0.063 0.000 1.008 144 E CA 1.084 57.525 56.400 0.068 0.000 0.810 144 E CB 0.304 30.030 29.700 0.043 0.000 0.739 144 E HN 0.215 nan 8.360 nan 0.000 0.456 145 R N -0.326 120.218 120.500 0.072 0.000 2.690 145 R HA 0.274 4.613 4.340 -0.003 0.000 0.419 145 R C 0.788 177.111 176.300 0.038 0.000 1.090 145 R CA -0.153 55.972 56.100 0.042 0.000 1.064 145 R CB 0.028 30.338 30.300 0.016 0.000 1.391 145 R HN 0.230 nan 8.270 nan 0.000 0.586 146 I N -0.730 119.893 120.570 0.088 0.000 4.687 146 I HA -0.490 3.678 4.170 -0.003 0.000 0.047 146 I C 1.426 177.502 176.117 -0.068 0.000 0.625 146 I CA 2.553 63.896 61.300 0.073 0.000 0.733 146 I CB -1.481 36.548 38.000 0.049 0.000 0.682 146 I HN 0.256 nan 8.210 nan 0.000 0.158 147 T N 0.096 114.587 114.554 -0.105 0.000 3.086 147 T HA 0.350 4.698 4.350 -0.003 0.000 0.250 147 T C 0.414 174.991 174.700 -0.205 0.000 1.074 147 T CA 0.282 62.270 62.100 -0.188 0.000 0.988 147 T CB -0.014 68.786 68.868 -0.113 0.000 0.988 147 T HN 0.752 nan 8.240 nan 0.000 0.530 148 R N -0.726 119.685 120.500 -0.149 0.000 2.766 148 R HA 0.688 5.026 4.340 -0.003 0.000 0.270 148 R C -0.109 176.172 176.300 -0.032 0.000 1.035 148 R CA -0.611 55.421 56.100 -0.114 0.000 0.911 148 R CB 0.445 30.707 30.300 -0.063 0.000 1.243 148 R HN 0.368 nan 8.270 nan 0.000 0.460 149 G N 0.832 109.635 108.800 0.004 0.000 2.710 149 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.668 149 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.668 149 G C -1.231 173.745 174.900 0.127 0.000 1.320 149 G CA -0.194 44.939 45.100 0.055 0.000 0.860 149 G HN 0.812 nan 8.290 nan 0.000 0.538 150 K N -0.001 120.456 120.400 0.094 0.000 2.401 150 K HA 0.374 4.692 4.320 -0.003 0.000 0.278 150 K C 0.953 177.604 176.600 0.085 0.000 1.018 150 K CA -0.167 56.170 56.287 0.085 0.000 0.981 150 K CB 0.387 32.907 32.500 0.034 0.000 0.933 150 K HN 0.700 nan 8.250 nan 0.000 0.477 151 R N 1.984 122.502 120.500 0.030 0.000 2.390 151 R HA 0.151 4.489 4.340 -0.003 0.000 0.291 151 R C -1.134 175.077 176.300 -0.147 0.000 1.070 151 R CA -0.159 55.791 56.100 -0.250 0.000 1.014 151 R CB 0.860 31.039 30.300 -0.201 0.000 1.007 151 R HN 0.567 nan 8.270 nan 0.000 0.466 152 S N 3.377 118.987 115.700 -0.149 0.000 2.774 152 S HA 0.202 4.671 4.470 -0.003 0.000 0.297 152 S C -1.595 173.009 174.600 0.008 0.000 1.143 152 S CA -0.931 57.252 58.200 -0.027 0.000 1.090 152 S CB 1.352 64.574 63.200 0.037 0.000 1.019 152 S HN 0.571 nan 8.310 nan 0.000 0.482 153 D N 2.677 123.062 120.400 -0.026 0.000 2.256 153 D HA 0.521 5.159 4.640 -0.003 0.000 0.250 153 D C 0.068 176.384 176.300 0.026 0.000 1.093 153 D CA -0.130 53.860 54.000 -0.016 0.000 0.882 153 D CB 1.546 42.315 40.800 -0.052 0.000 1.185 153 D HN 0.387 nan 8.370 nan 0.000 0.437 154 V N -0.836 119.118 119.914 0.067 0.000 3.114 154 V HA 0.631 4.750 4.120 -0.003 0.000 0.308 154 V C -0.612 175.550 176.094 0.113 0.000 1.168 154 V CA -0.951 61.421 62.300 0.119 0.000 1.015 154 V CB 1.889 33.845 31.823 0.221 0.000 1.050 154 V HN 0.182 nan 8.190 nan 0.000 0.433 155 V N 2.380 122.386 119.914 0.154 0.000 2.439 155 V HA 0.504 4.622 4.120 -0.003 0.000 0.282 155 V C 0.114 176.378 176.094 0.284 0.000 1.039 155 V CA -0.190 62.236 62.300 0.211 0.000 0.913 155 V CB 1.303 33.258 31.823 0.220 0.000 0.983 155 V HN 1.037 nan 8.190 nan 0.000 0.460 156 E N 3.055 123.491 120.200 0.393 0.000 2.191 156 E HA 0.569 4.918 4.350 -0.003 0.000 0.274 156 E C -1.336 175.579 176.600 0.526 0.000 0.948 156 E CA -0.700 56.005 56.400 0.510 0.000 0.802 156 E CB 2.513 32.698 29.700 0.808 0.000 1.137 156 E HN 0.415 nan 8.360 nan 0.000 0.397 157 V N 2.917 123.016 119.914 0.308 0.000 2.370 157 V HA 0.317 4.435 4.120 -0.003 0.000 0.283 157 V C -1.005 175.159 176.094 0.116 0.000 1.023 157 V CA -0.698 61.781 62.300 0.298 0.000 0.857 157 V CB 0.271 32.193 31.823 0.165 0.000 0.985 157 V HN 0.597 nan 8.190 nan 0.000 0.443 158 W N 1.770 123.105 121.300 0.057 0.000 2.761 158 W HA 0.479 5.138 4.660 -0.003 0.000 0.340 158 W C -0.108 176.413 176.519 0.005 0.000 1.072 158 W CA -0.935 56.434 57.345 0.040 0.000 1.215 158 W CB 1.168 30.692 29.460 0.107 0.000 1.420 158 W HN 0.553 nan 8.180 nan 0.000 0.519 159 D N 1.090 121.617 120.400 0.211 0.000 2.383 159 D HA 0.328 4.966 4.640 -0.003 0.000 0.252 159 D C 1.123 177.535 176.300 0.187 0.000 1.166 159 D CA 0.476 54.562 54.000 0.142 0.000 0.879 159 D CB 1.522 42.377 40.800 0.091 0.000 1.164 159 D HN 0.433 nan 8.370 nan 0.000 0.462 160 A N 3.719 126.625 122.820 0.143 0.000 1.933 160 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 160 A C 1.681 179.377 177.584 0.185 0.000 1.175 160 A CA 1.366 53.515 52.037 0.187 0.000 0.628 160 A CB -0.187 18.955 19.000 0.236 0.000 0.814 160 A HN 0.658 nan 8.150 nan 0.000 0.444 161 D N -0.840 119.640 120.400 0.133 0.000 2.216 161 D HA 0.008 4.646 4.640 -0.003 0.000 0.208 161 D C 1.704 178.065 176.300 0.103 0.000 0.960 161 D CA 0.806 54.864 54.000 0.098 0.000 0.861 161 D CB -0.053 40.786 40.800 0.066 0.000 0.985 161 D HN 0.196 nan 8.370 nan 0.000 0.493 162 K N 0.426 120.895 120.400 0.115 0.000 2.400 162 K HA 0.171 4.489 4.320 -0.003 0.000 0.194 162 K C 0.568 177.275 176.600 0.178 0.000 1.033 162 K CA -0.120 56.240 56.287 0.121 0.000 1.021 162 K CB 0.605 33.160 32.500 0.092 0.000 0.808 162 K HN 0.172 nan 8.250 nan 0.000 0.505 163 L N 2.554 123.916 121.223 0.232 0.000 3.762 163 L HA -0.220 4.118 4.340 -0.003 0.000 0.460 163 L C -0.234 176.966 176.870 0.550 0.000 1.255 163 L CA 0.721 55.773 54.840 0.355 0.000 0.783 163 L CB -2.268 39.928 42.059 0.228 0.000 1.600 163 L HN 0.224 nan 8.230 nan 0.000 0.862 164 T N -3.078 111.744 114.554 0.448 0.000 2.887 164 T HA 0.591 4.940 4.350 -0.003 0.000 0.288 164 T C -0.465 174.126 174.700 -0.182 0.000 1.021 164 T CA -0.797 61.426 62.100 0.204 0.000 1.000 164 T CB 2.308 71.218 68.868 0.070 0.000 1.034 164 T HN 0.149 nan 8.240 nan 0.000 0.467 165 F N 1.853 121.210 119.950 -0.989 0.000 2.495 165 F HA 0.331 4.857 4.527 -0.003 0.000 0.365 165 F C 1.056 176.521 175.800 -0.557 0.000 1.090 165 F CA -0.195 56.995 58.000 -1.350 0.000 1.235 165 F CB 0.679 38.932 39.000 -1.244 0.000 1.119 165 F HN 0.822 nan 8.300 nan 0.000 0.562 166 E N 3.587 123.039 120.200 -1.247 0.000 2.279 166 E HA 0.180 4.529 4.350 -0.003 0.000 0.199 166 E C -0.380 175.573 176.600 -1.078 0.000 0.893 166 E CA 0.037 55.925 56.400 -0.854 0.000 0.978 166 E CB 0.512 29.970 29.700 -0.404 0.000 0.964 166 E HN 0.478 nan 8.360 nan 0.000 0.486 167 K N 0.800 120.505 120.400 -1.158 0.000 2.527 167 K HA 0.290 4.608 4.320 -0.003 0.000 0.260 167 K C -1.318 175.158 176.600 -0.207 0.000 0.937 167 K CA -0.443 55.513 56.287 -0.552 0.000 0.826 167 K CB 3.047 35.416 32.500 -0.219 0.000 1.359 167 K HN -0.082 nan 8.250 nan 0.000 0.434 168 E N 3.314 123.602 120.200 0.146 0.000 2.183 168 E HA 0.399 4.747 4.350 -0.003 0.000 0.271 168 E C -1.178 175.508 176.600 0.142 0.000 0.919 168 E CA -0.624 55.933 56.400 0.261 0.000 0.781 168 E CB 1.088 30.980 29.700 0.320 0.000 1.140 168 E HN 0.434 nan 8.360 nan 0.000 0.402 169 I N 3.388 124.044 120.570 0.143 0.000 2.382 169 I HA 0.183 4.352 4.170 -0.003 0.000 0.286 169 I C -0.268 175.914 176.117 0.107 0.000 1.002 169 I CA -0.717 60.649 61.300 0.110 0.000 1.135 169 I CB 1.918 39.981 38.000 0.104 0.000 1.288 169 I HN 0.438 nan 8.210 nan 0.000 0.448 170 S N 7.023 122.770 115.700 0.078 0.000 2.562 170 S HA 0.491 4.959 4.470 -0.003 0.000 0.281 170 S C -0.134 174.459 174.600 -0.013 0.000 1.333 170 S CA -0.352 57.870 58.200 0.036 0.000 1.052 170 S CB 0.577 63.787 63.200 0.016 0.000 0.884 170 S HN 0.339 nan 8.310 nan 0.000 0.506 171 L N 3.454 124.626 121.223 -0.085 0.000 2.323 171 L HA 0.561 4.899 4.340 -0.003 0.000 0.265 171 L C -2.202 174.485 176.870 -0.305 0.000 1.012 171 L CA -2.651 52.026 54.840 -0.272 0.000 0.820 171 L CB 1.452 43.416 42.059 -0.159 0.000 1.334 171 L HN 0.381 nan 8.230 nan 0.000 0.427 172 P HA 0.115 nan 4.420 nan 0.000 0.269 172 P C -2.538 174.663 177.300 -0.164 0.000 1.215 172 P CA -1.388 61.546 63.100 -0.277 0.000 0.780 172 P CB -0.150 31.372 31.700 -0.296 0.000 0.898 173 P HA 0.113 nan 4.420 nan 0.000 0.226 173 P C -0.012 177.273 177.300 -0.024 0.000 1.783 173 P CA 0.142 63.209 63.100 -0.056 0.000 0.980 173 P CB -0.578 31.097 31.700 -0.041 0.000 1.967 174 K N 0.004 120.389 120.400 -0.026 0.000 2.625 174 K HA 0.172 4.490 4.320 -0.003 0.000 0.190 174 K C 0.234 176.847 176.600 0.021 0.000 1.174 174 K CA -0.739 55.556 56.287 0.013 0.000 1.103 174 K CB 0.028 32.541 32.500 0.022 0.000 0.900 174 K HN -0.041 nan 8.250 nan 0.000 0.540 175 R N 0.744 121.238 120.500 -0.010 0.000 2.623 175 R HA 0.158 4.496 4.340 -0.003 0.000 0.271 175 R C 0.090 176.389 176.300 -0.000 0.000 1.043 175 R CA -0.489 55.594 56.100 -0.028 0.000 1.083 175 R CB 0.291 30.545 30.300 -0.076 0.000 0.974 175 R HN 0.031 nan 8.270 nan 0.000 0.436 176 V N 3.238 123.142 119.914 -0.017 0.000 2.617 176 V HA -0.025 4.093 4.120 -0.003 0.000 0.304 176 V C -0.310 175.820 176.094 0.060 0.000 1.040 176 V CA 0.676 63.016 62.300 0.067 0.000 1.149 176 V CB 0.252 32.108 31.823 0.056 0.000 0.914 176 V HN 0.858 nan 8.190 nan 0.000 0.487 177 Q N 5.331 125.240 119.800 0.182 0.000 2.368 177 Q HA 0.716 5.055 4.340 -0.003 0.000 0.263 177 Q C 0.040 176.202 176.000 0.269 0.000 1.009 177 Q CA 0.062 56.004 55.803 0.231 0.000 0.818 177 Q CB 1.835 30.758 28.738 0.310 0.000 1.239 177 Q HN 1.066 nan 8.270 nan 0.000 0.464 178 G N 1.345 110.328 108.800 0.306 0.000 2.451 178 G HA2 0.285 4.243 3.960 -0.003 0.000 0.292 178 G HA3 0.285 4.243 3.960 -0.003 0.000 0.292 178 G C -1.255 173.797 174.900 0.253 0.000 1.427 178 G CA -1.033 44.248 45.100 0.301 0.000 0.792 178 G HN 0.421 nan 8.290 nan 0.000 0.498 179 L N 0.644 121.971 121.223 0.173 0.000 2.483 179 L HA 0.123 4.462 4.340 -0.003 0.000 0.275 179 L C 0.605 177.465 176.870 -0.015 0.000 1.220 179 L CA -0.426 54.391 54.840 -0.039 0.000 0.833 179 L CB 0.341 42.303 42.059 -0.161 0.000 1.102 179 L HN 0.472 nan 8.230 nan 0.000 0.490 180 N N 2.047 120.609 118.700 -0.231 0.000 3.243 180 N HA 0.055 4.793 4.740 -0.003 0.000 0.310 180 N C -0.738 174.749 175.510 -0.038 0.000 1.313 180 N CA 0.086 53.025 53.050 -0.185 0.000 1.204 180 N CB -0.187 38.122 38.487 -0.297 0.000 1.483 180 N HN 0.368 nan 8.380 nan 0.000 0.553 181 Y N 0.745 121.145 120.300 0.168 0.000 2.511 181 Y HA -0.070 4.478 4.550 -0.003 0.000 0.332 181 Y C 1.750 177.757 175.900 0.177 0.000 1.177 181 Y CA -0.260 57.960 58.100 0.200 0.000 1.422 181 Y CB 0.689 39.302 38.460 0.256 0.000 1.271 181 Y HN 0.186 nan 8.280 nan 0.000 0.550 182 D N 2.739 123.313 120.400 0.290 0.000 2.149 182 D HA -0.194 4.444 4.640 -0.003 0.000 0.194 182 D C 2.082 178.494 176.300 0.186 0.000 1.001 182 D CA 1.814 55.938 54.000 0.207 0.000 0.849 182 D CB -0.403 40.492 40.800 0.160 0.000 0.939 182 D HN 0.883 nan 8.370 nan 0.000 0.449 183 G N -0.274 108.634 108.800 0.180 0.000 2.848 183 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.208 183 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.208 183 G C 1.465 176.356 174.900 -0.015 0.000 1.152 183 G CA -0.115 45.027 45.100 0.071 0.000 0.789 183 G HN 0.259 nan 8.290 nan 0.000 0.531 184 L N -1.239 120.023 121.223 0.065 0.000 2.418 184 L HA 0.355 4.693 4.340 -0.003 0.000 0.218 184 L C 0.184 177.106 176.870 0.086 0.000 1.125 184 L CA 0.193 55.020 54.840 -0.023 0.000 0.835 184 L CB 0.216 42.306 42.059 0.052 0.000 0.953 184 L HN 0.164 nan 8.230 nan 0.000 0.454 185 F N 1.036 120.964 119.950 -0.037 0.000 3.164 185 F HA 0.477 5.002 4.527 -0.003 0.000 0.375 185 F C -0.388 175.409 175.800 -0.006 0.000 1.257 185 F CA -0.807 57.176 58.000 -0.030 0.000 1.171 185 F CB 0.420 39.445 39.000 0.041 0.000 1.588 185 F HN -0.237 nan 8.300 nan 0.000 0.604 186 R N 2.799 123.143 120.500 -0.260 0.000 2.987 186 R HA 0.595 4.933 4.340 -0.003 0.000 0.248 186 R C -1.109 175.016 176.300 -0.292 0.000 1.264 186 R CA -0.816 55.140 56.100 -0.240 0.000 1.026 186 R CB 2.073 32.282 30.300 -0.153 0.000 1.286 186 R HN 0.702 nan 8.270 nan 0.000 0.483 187 Q N -0.771 118.925 119.800 -0.173 0.000 2.416 187 Q HA 0.423 4.761 4.340 -0.003 0.000 0.281 187 Q C -0.751 175.228 176.000 -0.036 0.000 1.067 187 Q CA -0.931 54.805 55.803 -0.112 0.000 0.809 187 Q CB 1.663 30.366 28.738 -0.059 0.000 1.418 187 Q HN 0.629 nan 8.270 nan 0.000 0.411 188 T N -0.869 113.705 114.554 0.034 0.000 2.855 188 T HA 0.026 4.374 4.350 -0.003 0.000 0.322 188 T C 0.988 175.733 174.700 0.075 0.000 1.088 188 T CA 0.476 62.639 62.100 0.105 0.000 1.104 188 T CB 0.540 69.542 68.868 0.223 0.000 0.996 188 T HN 0.632 nan 8.240 nan 0.000 0.549 189 T N 1.423 116.025 114.554 0.080 0.000 2.803 189 T HA -0.128 4.220 4.350 -0.003 0.000 0.269 189 T C 1.605 176.338 174.700 0.054 0.000 1.052 189 T CA 1.611 63.748 62.100 0.062 0.000 1.136 189 T CB -0.525 68.384 68.868 0.069 0.000 0.864 189 T HN 0.940 nan 8.240 nan 0.000 0.467 190 D N 0.720 121.159 120.400 0.066 0.000 2.363 190 D HA 0.115 4.754 4.640 -0.003 0.000 0.220 190 D C 1.601 177.911 176.300 0.017 0.000 0.994 190 D CA 0.860 54.887 54.000 0.045 0.000 0.890 190 D CB -0.840 39.994 40.800 0.058 0.000 0.906 190 D HN 0.468 nan 8.370 nan 0.000 0.530 191 G N 0.557 109.370 108.800 0.022 0.000 2.184 191 G HA2 -0.387 3.572 3.960 -0.003 0.000 0.264 191 G HA3 -0.387 3.572 3.960 -0.003 0.000 0.264 191 G C 1.060 175.921 174.900 -0.064 0.000 0.975 191 G CA 0.553 45.657 45.100 0.007 0.000 0.642 191 G HN 0.479 nan 8.290 nan 0.000 0.536 192 K N -1.173 119.140 120.400 -0.145 0.000 2.314 192 K HA 0.332 4.651 4.320 -0.003 0.000 0.198 192 K C 0.088 176.209 176.600 -0.798 0.000 1.045 192 K CA 0.504 56.523 56.287 -0.446 0.000 0.988 192 K CB 0.246 32.427 32.500 -0.531 0.000 0.783 192 K HN 0.394 nan 8.250 nan 0.000 0.484 193 F N 0.294 120.208 119.950 -0.060 0.000 2.565 193 F HA 0.411 4.936 4.527 -0.003 0.000 0.313 193 F C -0.120 175.583 175.800 -0.161 0.000 1.091 193 F CA -1.125 56.813 58.000 -0.102 0.000 0.915 193 F CB 1.371 40.328 39.000 -0.072 0.000 1.208 193 F HN -0.289 nan 8.300 nan 0.000 0.453 194 I N 3.289 123.828 120.570 -0.052 0.000 2.353 194 I HA 0.455 4.624 4.170 -0.003 0.000 0.293 194 I C -0.883 175.158 176.117 -0.126 0.000 0.992 194 I CA -0.787 60.401 61.300 -0.186 0.000 1.268 194 I CB 1.394 39.213 38.000 -0.302 0.000 1.387 194 I HN 0.217 nan 8.210 nan 0.000 0.478 195 V N 7.369 127.156 119.914 -0.212 0.000 2.443 195 V HA 0.466 4.585 4.120 -0.003 0.000 0.293 195 V C -0.335 175.630 176.094 -0.215 0.000 1.021 195 V CA -0.583 61.538 62.300 -0.299 0.000 0.848 195 V CB 1.431 32.901 31.823 -0.587 0.000 0.998 195 V HN 0.544 nan 8.190 nan 0.000 0.424 196 L N 2.330 123.487 121.223 -0.110 0.000 2.309 196 L HA 0.908 5.246 4.340 -0.003 0.000 0.261 196 L C -0.606 176.209 176.870 -0.093 0.000 1.021 196 L CA -0.980 53.857 54.840 -0.004 0.000 0.823 196 L CB 1.797 43.957 42.059 0.168 0.000 1.366 196 L HN 0.444 nan 8.230 nan 0.000 0.423 197 Q N 1.622 121.330 119.800 -0.152 0.000 2.274 197 Q HA 0.471 4.810 4.340 -0.003 0.000 0.256 197 Q C -1.234 174.689 176.000 -0.128 0.000 0.927 197 Q CA 0.095 55.751 55.803 -0.245 0.000 0.939 197 Q CB 0.904 29.304 28.738 -0.563 0.000 1.201 197 Q HN 0.721 nan 8.270 nan 0.000 0.426 198 N N 1.857 120.536 118.700 -0.035 0.000 2.472 198 N HA 0.801 5.540 4.740 -0.003 0.000 0.289 198 N C -1.499 174.095 175.510 0.139 0.000 1.156 198 N CA -0.387 52.692 53.050 0.049 0.000 0.940 198 N CB 1.923 40.456 38.487 0.076 0.000 1.200 198 N HN 0.614 nan 8.380 nan 0.000 0.511 199 A N -0.114 122.804 122.820 0.164 0.000 2.456 199 A HA 0.425 4.743 4.320 -0.003 0.000 0.288 199 A C 0.010 177.673 177.584 0.131 0.000 1.042 199 A CA -0.609 51.554 52.037 0.210 0.000 0.738 199 A CB 0.484 19.675 19.000 0.320 0.000 1.266 199 A HN 0.609 nan 8.150 nan 0.000 0.407 200 S N 1.610 117.371 115.700 0.102 0.000 2.603 200 S HA 0.223 4.691 4.470 -0.003 0.000 0.232 200 S C -0.626 174.009 174.600 0.058 0.000 1.016 200 S CA 0.381 58.623 58.200 0.071 0.000 0.976 200 S CB -0.333 62.901 63.200 0.056 0.000 0.921 200 S HN 0.627 nan 8.310 nan 0.000 0.516 201 P HA 0.458 nan 4.420 nan 0.000 0.255 201 P C 0.353 177.699 177.300 0.077 0.000 1.248 201 P CA -0.006 63.135 63.100 0.069 0.000 0.807 201 P CB -0.088 31.635 31.700 0.040 0.000 1.150 202 A N 1.296 124.157 122.820 0.069 0.000 2.511 202 A HA 0.380 4.699 4.320 -0.003 0.000 0.242 202 A C 0.711 178.364 177.584 0.115 0.000 1.069 202 A CA 0.182 52.264 52.037 0.075 0.000 0.763 202 A CB -0.223 18.812 19.000 0.058 0.000 1.001 202 A HN 0.377 nan 8.150 nan 0.000 0.498 203 T N 0.195 114.834 114.554 0.142 0.000 2.882 203 T HA 0.660 5.009 4.350 -0.003 0.000 0.287 203 T C 0.006 174.787 174.700 0.135 0.000 0.992 203 T CA 0.150 62.369 62.100 0.199 0.000 1.076 203 T CB 0.873 69.939 68.868 0.331 0.000 0.961 203 T HN 1.766 nan 8.240 nan 0.000 0.490 204 S N 2.149 117.919 115.700 0.118 0.000 2.596 204 S HA 0.659 5.127 4.470 -0.003 0.000 0.270 204 S C -1.098 173.540 174.600 0.063 0.000 1.155 204 S CA -1.160 57.094 58.200 0.089 0.000 0.827 204 S CB 0.898 64.153 63.200 0.090 0.000 1.130 204 S HN 0.795 nan 8.310 nan 0.000 0.467 205 I N 1.581 122.184 120.570 0.054 0.000 2.359 205 I HA 0.556 4.724 4.170 -0.003 0.000 0.294 205 I C 0.845 176.976 176.117 0.022 0.000 0.987 205 I CA -0.573 60.731 61.300 0.007 0.000 1.225 205 I CB 1.559 39.562 38.000 0.005 0.000 1.366 205 I HN 0.925 nan 8.210 nan 0.000 0.466 206 G N 6.986 115.808 108.800 0.036 0.000 2.389 206 G HA2 0.622 4.580 3.960 -0.003 0.000 0.317 206 G HA3 0.622 4.580 3.960 -0.003 0.000 0.317 206 G C -0.611 174.194 174.900 -0.159 0.000 1.137 206 G CA -0.363 44.763 45.100 0.042 0.000 0.870 206 G HN 0.344 nan 8.290 nan 0.000 0.496 207 I N 1.890 122.201 120.570 -0.432 0.000 2.418 207 I HA 0.296 4.465 4.170 -0.003 0.000 0.287 207 I C -0.363 175.567 176.117 -0.311 0.000 1.008 207 I CA -0.916 60.201 61.300 -0.304 0.000 1.104 207 I CB 1.440 39.272 38.000 -0.279 0.000 1.264 207 I HN 0.047 nan 8.210 nan 0.000 0.438 208 V N 5.164 125.041 119.914 -0.061 0.000 2.417 208 V HA 0.274 4.392 4.120 -0.003 0.000 0.291 208 V C -0.003 176.157 176.094 0.111 0.000 1.024 208 V CA -0.687 61.627 62.300 0.022 0.000 0.861 208 V CB 2.073 33.925 31.823 0.049 0.000 0.985 208 V HN 0.633 nan 8.190 nan 0.000 0.436 209 D N 4.016 124.484 120.400 0.113 0.000 2.339 209 D HA 0.172 4.810 4.640 -0.003 0.000 0.241 209 D C 0.901 177.131 176.300 -0.116 0.000 1.183 209 D CA -0.017 53.994 54.000 0.018 0.000 0.859 209 D CB 2.018 42.883 40.800 0.108 0.000 1.067 209 D HN 0.248 nan 8.370 nan 0.000 0.484 210 V N 4.678 124.447 119.914 -0.243 0.000 2.307 210 V HA -0.231 3.887 4.120 -0.003 0.000 0.245 210 V C 2.484 178.503 176.094 -0.124 0.000 1.045 210 V CA 2.100 64.288 62.300 -0.187 0.000 1.024 210 V CB -0.724 30.979 31.823 -0.200 0.000 0.651 210 V HN 0.714 nan 8.190 nan 0.000 0.449 211 A N -0.158 122.569 122.820 -0.155 0.000 1.883 211 A HA -0.248 4.071 4.320 -0.003 0.000 0.217 211 A C 2.291 179.840 177.584 -0.057 0.000 1.186 211 A CA 2.072 54.051 52.037 -0.097 0.000 0.624 211 A CB -0.424 18.510 19.000 -0.110 0.000 0.822 211 A HN 0.552 nan 8.150 nan 0.000 0.444 212 K N -1.759 118.611 120.400 -0.049 0.000 2.228 212 K HA 0.134 4.453 4.320 -0.003 0.000 0.202 212 K C 1.068 177.665 176.600 -0.005 0.000 1.051 212 K CA 0.521 56.800 56.287 -0.014 0.000 0.960 212 K CB -0.218 32.287 32.500 0.009 0.000 0.743 212 K HN 0.714 nan 8.250 nan 0.000 0.458 213 G N 2.602 111.394 108.800 -0.014 0.000 2.272 213 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.280 213 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.280 213 G C -0.791 174.130 174.900 0.035 0.000 1.067 213 G CA 0.339 45.440 45.100 0.002 0.000 0.902 213 G HN 0.271 nan 8.290 nan 0.000 0.500 214 D N -1.525 118.906 120.400 0.051 0.000 2.732 214 D HA 0.382 5.021 4.640 -0.003 0.000 0.229 214 D C -0.427 175.954 176.300 0.135 0.000 1.152 214 D CA -0.618 53.439 54.000 0.095 0.000 0.854 214 D CB 1.357 42.206 40.800 0.081 0.000 1.590 214 D HN 0.084 nan 8.370 nan 0.000 0.468 215 Y N 1.263 121.586 120.300 0.039 0.000 2.442 215 Y HA 0.196 4.745 4.550 -0.003 0.000 0.330 215 Y C 1.145 177.072 175.900 0.045 0.000 1.129 215 Y CA 0.465 58.590 58.100 0.042 0.000 1.365 215 Y CB 0.637 39.117 38.460 0.034 0.000 1.233 215 Y HN 0.147 nan 8.280 nan 0.000 0.529 216 V N 0.794 120.560 119.914 -0.247 0.000 3.382 216 V HA 0.463 4.581 4.120 -0.003 0.000 0.296 216 V C -0.807 175.185 176.094 -0.170 0.000 1.529 216 V CA 0.246 62.481 62.300 -0.107 0.000 1.048 216 V CB 0.359 32.170 31.823 -0.020 0.000 0.878 216 V HN 0.663 nan 8.190 nan 0.000 0.442 217 E N -0.059 119.918 120.200 -0.372 0.000 2.649 217 E HA 0.400 4.748 4.350 -0.003 0.000 0.308 217 E C -2.253 174.187 176.600 -0.267 0.000 1.017 217 E CA -0.120 56.139 56.400 -0.235 0.000 0.848 217 E CB 1.478 31.058 29.700 -0.200 0.000 1.240 217 E HN 0.304 nan 8.360 nan 0.000 0.421 218 D N 2.285 122.665 120.400 -0.033 0.000 2.344 218 D HA 0.422 5.061 4.640 -0.003 0.000 0.239 218 D C -0.958 175.361 176.300 0.031 0.000 1.064 218 D CA -0.401 53.640 54.000 0.068 0.000 0.829 218 D CB 1.627 42.519 40.800 0.153 0.000 1.129 218 D HN 0.171 nan 8.370 nan 0.000 0.506 219 V N 4.140 124.076 119.914 0.037 0.000 2.258 219 V HA 0.101 4.219 4.120 -0.003 0.000 0.258 219 V C 1.601 177.726 176.094 0.051 0.000 1.121 219 V CA -0.120 62.205 62.300 0.041 0.000 0.942 219 V CB 0.222 32.094 31.823 0.082 0.000 1.170 219 V HN 0.794 nan 8.190 nan 0.000 0.487 220 T N 0.456 115.035 114.554 0.041 0.000 3.035 220 T HA -0.062 4.286 4.350 -0.003 0.000 0.268 220 T C 1.905 176.626 174.700 0.034 0.000 1.109 220 T CA 0.943 63.069 62.100 0.043 0.000 1.119 220 T CB 0.056 68.946 68.868 0.037 0.000 0.900 220 T HN 0.602 nan 8.240 nan 0.000 0.503 221 A N 1.618 124.452 122.820 0.022 0.000 2.076 221 A HA 0.337 4.655 4.320 -0.003 0.000 0.220 221 A C 2.508 180.107 177.584 0.025 0.000 1.160 221 A CA 1.369 53.413 52.037 0.012 0.000 0.653 221 A CB -1.038 17.957 19.000 -0.008 0.000 0.801 221 A HN 0.753 nan 8.150 nan 0.000 0.455 222 A N -0.662 122.186 122.820 0.046 0.000 2.259 222 A HA 0.584 4.902 4.320 -0.003 0.000 0.208 222 A C 1.194 178.825 177.584 0.079 0.000 1.201 222 A CA 0.522 52.599 52.037 0.066 0.000 0.824 222 A CB -0.955 18.102 19.000 0.094 0.000 0.838 222 A HN 1.022 nan 8.150 nan 0.000 0.485 223 A N -0.727 122.133 122.820 0.066 0.000 2.567 223 A HA 0.415 4.734 4.320 -0.003 0.000 0.240 223 A C 1.649 179.270 177.584 0.062 0.000 1.053 223 A CA 0.731 52.810 52.037 0.070 0.000 0.755 223 A CB -0.634 18.395 19.000 0.050 0.000 0.978 223 A HN 1.975 nan 8.150 nan 0.000 0.507 224 G N 0.646 109.492 108.800 0.076 0.000 2.179 224 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.260 224 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.260 224 G C 0.312 175.260 174.900 0.080 0.000 0.977 224 G CA 0.314 45.447 45.100 0.055 0.000 0.641 224 G HN 1.243 nan 8.290 nan 0.000 0.533 225 c N -0.764 117.917 118.600 0.135 0.000 2.668 225 c HA 0.937 5.505 4.570 -0.003 0.000 0.355 225 c C 0.040 174.335 174.090 0.342 0.000 1.277 225 c CA -0.900 55.532 56.329 0.172 0.000 1.787 225 c CB 1.735 44.316 42.510 0.117 0.000 2.233 225 c HN 0.523 nan 8.230 nan 0.000 0.495 226 W N 1.114 122.423 121.300 0.015 0.000 3.439 226 W HA 0.483 5.140 4.660 -0.005 0.000 0.323 226 W C -0.576 175.958 176.519 0.024 0.000 1.174 226 W CA 0.256 57.610 57.345 0.015 0.000 1.224 226 W CB 1.726 31.181 29.460 -0.007 0.000 1.348 226 W HN 1.247 nan 8.180 nan 0.000 0.498 227 S N 1.833 117.234 115.700 -0.499 0.000 3.425 227 S HA -0.163 4.305 4.470 -0.003 0.000 0.815 227 S C -1.912 172.605 174.600 -0.139 0.000 1.102 227 S CA -0.338 57.642 58.200 -0.368 0.000 1.114 227 S CB -1.105 61.989 63.200 -0.177 0.000 0.716 227 S HN 0.892 nan 8.310 nan 0.000 0.321 228 V N 2.367 122.214 119.914 -0.111 0.000 2.444 228 V HA 0.649 4.767 4.120 -0.003 0.000 0.294 228 V C 0.025 176.122 176.094 0.006 0.000 1.022 228 V CA -0.493 61.759 62.300 -0.079 0.000 0.850 228 V CB 1.311 32.984 31.823 -0.251 0.000 0.992 228 V HN 0.770 nan 8.190 nan 0.000 0.426 229 I N 7.628 128.247 120.570 0.083 0.000 2.405 229 I HA 0.389 4.558 4.170 -0.003 0.000 0.280 229 I C -2.426 173.721 176.117 0.050 0.000 1.027 229 I CA -1.867 59.481 61.300 0.080 0.000 1.161 229 I CB 1.858 39.939 38.000 0.136 0.000 1.300 229 I HN 0.429 nan 8.210 nan 0.000 0.463 230 P HA 0.117 nan 4.420 nan 0.000 0.271 230 P C -1.071 176.191 177.300 -0.064 0.000 1.218 230 P CA -0.401 62.722 63.100 0.039 0.000 0.780 230 P CB 0.473 32.194 31.700 0.034 0.000 0.901 231 Q N 3.410 123.140 119.800 -0.117 0.000 2.360 231 Q HA 0.185 4.523 4.340 -0.003 0.000 0.254 231 Q C -1.714 174.348 176.000 0.104 0.000 0.975 231 Q CA -1.592 54.095 55.803 -0.194 0.000 0.912 231 Q CB 0.748 29.283 28.738 -0.338 0.000 1.212 231 Q HN 0.344 nan 8.270 nan 0.000 0.452 232 P HA -0.131 nan 4.420 nan 0.000 0.230 232 P C 0.382 177.771 177.300 0.148 0.000 1.158 232 P CA 0.956 64.154 63.100 0.163 0.000 0.769 232 P CB 0.245 32.038 31.700 0.155 0.000 0.807 233 N N -1.126 117.696 118.700 0.205 0.000 2.230 233 N HA 0.035 4.774 4.740 -0.003 0.000 0.202 233 N C 0.216 175.797 175.510 0.118 0.000 1.119 233 N CA 0.085 53.221 53.050 0.143 0.000 0.851 233 N CB 0.185 38.757 38.487 0.141 0.000 0.990 233 N HN 0.056 nan 8.380 nan 0.000 0.497 234 R N 0.247 120.814 120.500 0.111 0.000 2.725 234 R HA 0.331 4.669 4.340 -0.003 0.000 0.277 234 R C -1.905 174.438 176.300 0.071 0.000 0.987 234 R CA -1.554 54.592 56.100 0.077 0.000 0.901 234 R CB 2.372 32.709 30.300 0.062 0.000 1.207 234 R HN -0.093 nan 8.270 nan 0.000 0.463 235 P HA -0.137 nan 4.420 nan 0.000 0.217 235 P C -0.110 177.257 177.300 0.111 0.000 1.151 235 P CA 1.358 64.507 63.100 0.081 0.000 0.828 235 P CB 0.324 32.070 31.700 0.075 0.000 0.788 236 R N -1.710 118.851 120.500 0.101 0.000 2.583 236 R HA 0.528 4.867 4.340 -0.003 0.000 0.282 236 R C -0.816 175.519 176.300 0.058 0.000 1.288 236 R CA -0.320 55.859 56.100 0.131 0.000 1.415 236 R CB -0.156 30.245 30.300 0.169 0.000 1.331 236 R HN -0.215 nan 8.270 nan 0.000 0.719 237 S N 1.372 117.099 115.700 0.045 0.000 2.526 237 S HA 0.810 5.278 4.470 -0.003 0.000 0.293 237 S C -0.915 173.684 174.600 -0.002 0.000 1.092 237 S CA -0.660 57.488 58.200 -0.088 0.000 0.980 237 S CB 1.201 64.337 63.200 -0.107 0.000 1.048 237 S HN 0.408 nan 8.310 nan 0.000 0.483 238 F N -0.581 119.296 119.950 -0.121 0.000 2.711 238 F HA 0.802 5.327 4.527 -0.004 0.000 0.313 238 F C -1.157 174.560 175.800 -0.138 0.000 1.141 238 F CA -1.380 56.534 58.000 -0.144 0.000 0.941 238 F CB 1.034 39.973 39.000 -0.102 0.000 1.349 238 F HN 0.370 nan 8.300 nan 0.000 0.464 239 M N 1.087 120.739 119.600 0.087 0.000 2.716 239 M HA 0.680 5.158 4.480 -0.003 0.000 0.307 239 M C -0.869 175.526 176.300 0.159 0.000 1.223 239 M CA -0.769 54.549 55.300 0.030 0.000 0.871 239 M CB 2.581 35.160 32.600 -0.036 0.000 1.739 239 M HN 0.849 nan 8.290 nan 0.000 0.475 240 T N 0.880 115.496 114.554 0.103 0.000 2.900 240 T HA 0.681 5.029 4.350 -0.003 0.000 0.303 240 T C -1.520 173.220 174.700 0.066 0.000 1.142 240 T CA -0.628 61.534 62.100 0.103 0.000 1.007 240 T CB 1.138 70.079 68.868 0.121 0.000 1.156 240 T HN 0.539 nan 8.240 nan 0.000 0.490 241 I N 3.240 123.851 120.570 0.068 0.000 2.342 241 I HA 0.415 4.583 4.170 -0.003 0.000 0.291 241 I C 0.251 176.421 176.117 0.089 0.000 1.010 241 I CA -0.603 60.729 61.300 0.053 0.000 1.308 241 I CB 0.789 38.800 38.000 0.017 0.000 1.400 241 I HN 0.582 nan 8.210 nan 0.000 0.488 242 c N 3.364 121.993 118.600 0.048 0.000 2.505 242 c HA 0.445 5.013 4.570 -0.003 0.000 0.358 242 c C 1.805 175.878 174.090 -0.029 0.000 1.226 242 c CA -0.529 55.813 56.329 0.023 0.000 1.900 242 c CB 1.331 43.838 42.510 -0.004 0.000 2.306 242 c HN 0.984 nan 8.230 nan 0.000 0.512 243 G N 0.457 109.235 108.800 -0.038 0.000 2.559 243 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.216 243 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.216 243 G C 0.777 175.590 174.900 -0.144 0.000 1.126 243 G CA 1.075 46.128 45.100 -0.078 0.000 0.778 243 G HN 0.925 nan 8.290 nan 0.000 0.543 244 D N -0.806 119.500 120.400 -0.157 0.000 2.340 244 D HA 0.180 4.819 4.640 -0.003 0.000 0.220 244 D C 1.719 177.812 176.300 -0.344 0.000 1.039 244 D CA 0.444 54.325 54.000 -0.200 0.000 0.866 244 D CB -0.526 40.191 40.800 -0.137 0.000 0.913 244 D HN 0.368 nan 8.370 nan 0.000 0.523 245 G N -0.903 107.588 108.800 -0.515 0.000 2.159 245 G HA2 -0.150 3.809 3.960 -0.003 0.000 0.256 245 G HA3 -0.150 3.809 3.960 -0.003 0.000 0.256 245 G C 0.568 175.091 174.900 -0.629 0.000 0.977 245 G CA 0.166 44.616 45.100 -1.083 0.000 0.652 245 G HN 0.836 nan 8.290 nan 0.000 0.531 246 G N -1.125 107.508 108.800 -0.279 0.000 2.705 246 G HA2 0.764 4.722 3.960 -0.003 0.000 0.299 246 G HA3 0.764 4.722 3.960 -0.003 0.000 0.299 246 G C -0.409 174.467 174.900 -0.039 0.000 1.315 246 G CA -1.111 43.920 45.100 -0.115 0.000 1.045 246 G HN 0.667 nan 8.290 nan 0.000 0.517 247 L N -0.111 121.108 121.223 -0.006 0.000 2.346 247 L HA 0.494 4.833 4.340 -0.003 0.000 0.276 247 L C -0.817 176.052 176.870 -0.003 0.000 1.006 247 L CA -0.864 53.982 54.840 0.010 0.000 0.817 247 L CB 1.985 44.068 42.059 0.040 0.000 1.272 247 L HN 0.332 nan 8.230 nan 0.000 0.421 248 L N 2.146 123.366 121.223 -0.006 0.000 2.282 248 L HA 0.529 4.867 4.340 -0.003 0.000 0.288 248 L C -0.204 176.626 176.870 -0.067 0.000 1.033 248 L CA 0.459 55.281 54.840 -0.030 0.000 0.807 248 L CB 1.649 43.697 42.059 -0.019 0.000 1.209 248 L HN 0.500 nan 8.230 nan 0.000 0.423 249 T N 6.425 120.915 114.554 -0.107 0.000 2.795 249 T HA 0.579 4.928 4.350 -0.003 0.000 0.282 249 T C -0.309 174.221 174.700 -0.284 0.000 0.980 249 T CA -0.256 61.730 62.100 -0.190 0.000 1.012 249 T CB 0.775 69.560 68.868 -0.138 0.000 0.936 249 T HN 0.324 nan 8.240 nan 0.000 0.457 250 I N 4.084 124.330 120.570 -0.540 0.000 2.406 250 I HA 0.365 4.533 4.170 -0.003 0.000 0.290 250 I C -0.232 175.509 176.117 -0.626 0.000 0.999 250 I CA -0.880 60.033 61.300 -0.644 0.000 1.124 250 I CB 1.581 38.998 38.000 -0.972 0.000 1.289 250 I HN 0.527 nan 8.210 nan 0.000 0.441 251 N N 7.513 126.001 118.700 -0.354 0.000 2.476 251 N HA 0.453 5.191 4.740 -0.003 0.000 0.257 251 N C -0.452 174.938 175.510 -0.200 0.000 0.970 251 N CA -0.471 52.435 53.050 -0.241 0.000 0.938 251 N CB 2.315 40.713 38.487 -0.149 0.000 1.144 251 N HN 0.440 nan 8.380 nan 0.000 0.500 252 L N 0.714 121.823 121.223 -0.190 0.000 2.418 252 L HA 0.430 4.768 4.340 -0.003 0.000 0.265 252 L C 1.586 178.372 176.870 -0.140 0.000 1.143 252 L CA -0.598 54.121 54.840 -0.202 0.000 0.809 252 L CB 0.553 42.417 42.059 -0.324 0.000 1.124 252 L HN 0.410 nan 8.230 nan 0.000 0.456 253 G N 0.374 109.094 108.800 -0.134 0.000 2.588 253 G HA2 0.159 4.117 3.960 -0.003 0.000 0.281 253 G HA3 0.159 4.117 3.960 -0.003 0.000 0.281 253 G C 0.426 175.315 174.900 -0.018 0.000 1.236 253 G CA -0.397 44.666 45.100 -0.061 0.000 0.969 253 G HN 0.810 nan 8.290 nan 0.000 0.504 254 E N -0.241 119.994 120.200 0.059 0.000 2.338 254 E HA -0.119 4.229 4.350 -0.003 0.000 0.197 254 E C 1.295 178.040 176.600 0.242 0.000 1.007 254 E CA 1.024 57.522 56.400 0.163 0.000 0.849 254 E CB 0.201 29.965 29.700 0.107 0.000 0.774 254 E HN 0.626 nan 8.360 nan 0.000 0.506 255 D N -0.784 119.690 120.400 0.122 0.000 2.340 255 D HA 0.012 4.650 4.640 -0.003 0.000 0.220 255 D C 1.271 177.609 176.300 0.064 0.000 1.039 255 D CA 0.681 54.752 54.000 0.119 0.000 0.866 255 D CB 0.160 40.987 40.800 0.045 0.000 0.913 255 D HN 0.152 nan 8.370 nan 0.000 0.523 256 G N 0.239 108.922 108.800 -0.194 0.000 2.159 256 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.256 256 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.256 256 G C 0.185 174.854 174.900 -0.385 0.000 0.977 256 G CA 0.325 44.994 45.100 -0.719 0.000 0.652 256 G HN 0.475 nan 8.290 nan 0.000 0.531 257 K N -0.388 119.883 120.400 -0.214 0.000 2.106 257 K HA 0.602 4.920 4.320 -0.003 0.000 0.246 257 K C 0.575 177.088 176.600 -0.145 0.000 0.987 257 K CA -0.878 55.322 56.287 -0.146 0.000 0.904 257 K CB 1.881 34.332 32.500 -0.082 0.000 1.071 257 K HN -0.009 nan 8.250 nan 0.000 0.453 258 V N 2.570 122.417 119.914 -0.111 0.000 2.450 258 V HA -0.030 4.089 4.120 -0.003 0.000 0.281 258 V C 0.925 176.963 176.094 -0.094 0.000 1.019 258 V CA 0.491 62.724 62.300 -0.112 0.000 1.062 258 V CB 0.513 32.282 31.823 -0.091 0.000 0.979 258 V HN 0.985 nan 8.190 nan 0.000 0.477 259 A N 4.540 127.299 122.820 -0.101 0.000 1.956 259 A HA 0.352 4.671 4.320 -0.003 0.000 0.212 259 A C 1.012 178.554 177.584 -0.070 0.000 1.188 259 A CA 0.911 52.904 52.037 -0.074 0.000 0.675 259 A CB 0.144 19.103 19.000 -0.068 0.000 0.845 259 A HN 1.006 nan 8.150 nan 0.000 0.455 260 S N -1.449 114.197 115.700 -0.090 0.000 2.611 260 S HA 0.580 5.048 4.470 -0.003 0.000 0.268 260 S C -1.136 173.397 174.600 -0.110 0.000 1.156 260 S CA -0.388 57.763 58.200 -0.082 0.000 0.817 260 S CB 1.055 64.216 63.200 -0.066 0.000 1.122 260 S HN 0.834 nan 8.310 nan 0.000 0.466 261 Q N -0.216 119.528 119.800 -0.093 0.000 2.482 261 Q HA 0.811 5.150 4.340 -0.003 0.000 0.286 261 Q C -1.475 174.479 176.000 -0.076 0.000 1.007 261 Q CA -0.990 54.749 55.803 -0.108 0.000 0.801 261 Q CB 1.887 30.563 28.738 -0.103 0.000 1.455 261 Q HN 1.195 nan 8.270 nan 0.000 0.398 262 S N 0.299 115.954 115.700 -0.076 0.000 2.579 262 S HA 0.722 5.190 4.470 -0.003 0.000 0.272 262 S C -1.281 173.294 174.600 -0.042 0.000 1.141 262 S CA -1.035 57.136 58.200 -0.048 0.000 0.843 262 S CB 2.383 65.562 63.200 -0.034 0.000 1.122 262 S HN 0.775 nan 8.310 nan 0.000 0.468 263 R N 1.135 121.618 120.500 -0.028 0.000 2.480 263 R HA 0.587 4.925 4.340 -0.003 0.000 0.306 263 R C 0.142 176.435 176.300 -0.011 0.000 0.958 263 R CA -0.334 55.752 56.100 -0.023 0.000 0.861 263 R CB 1.762 32.046 30.300 -0.027 0.000 1.171 263 R HN 0.997 nan 8.270 nan 0.000 0.445 264 S N 2.927 118.626 115.700 -0.002 0.000 2.608 264 S HA 0.203 4.671 4.470 -0.003 0.000 0.261 264 S C 0.070 174.670 174.600 -0.001 0.000 1.314 264 S CA -0.531 57.678 58.200 0.014 0.000 0.992 264 S CB 0.893 64.115 63.200 0.038 0.000 0.935 264 S HN 0.565 nan 8.310 nan 0.000 0.564 265 K N 0.375 120.781 120.400 0.009 0.000 2.187 265 K HA 0.080 4.399 4.320 -0.003 0.000 0.247 265 K C 0.418 177.005 176.600 -0.020 0.000 1.019 265 K CA -0.276 56.010 56.287 -0.003 0.000 0.893 265 K CB 0.154 32.663 32.500 0.015 0.000 1.025 265 K HN 0.682 nan 8.250 nan 0.000 0.500 266 Q N 1.793 121.563 119.800 -0.049 0.000 2.247 266 Q HA -0.100 4.239 4.340 -0.003 0.000 0.288 266 Q C 0.613 176.581 176.000 -0.053 0.000 1.079 266 Q CA 0.249 55.989 55.803 -0.104 0.000 0.932 266 Q CB 0.600 29.257 28.738 -0.134 0.000 1.133 266 Q HN 0.561 nan 8.270 nan 0.000 0.377 267 M N 5.145 124.704 119.600 -0.068 0.000 2.299 267 M HA 0.146 4.624 4.480 -0.003 0.000 0.264 267 M C -0.543 175.767 176.300 0.018 0.000 1.095 267 M CA 0.821 56.165 55.300 0.073 0.000 1.165 267 M CB 0.515 33.218 32.600 0.172 0.000 1.349 267 M HN 0.611 nan 8.290 nan 0.000 0.446 268 F N -1.872 117.873 119.950 -0.343 0.000 2.629 268 F HA 0.613 5.136 4.527 -0.007 0.000 0.316 268 F C -0.616 175.022 175.800 -0.271 0.000 1.081 268 F CA -1.368 56.310 58.000 -0.537 0.000 0.954 268 F CB 0.988 39.352 39.000 -1.060 0.000 1.337 268 F HN -0.253 nan 8.300 nan 0.000 0.474 269 S N 1.565 117.187 115.700 -0.131 0.000 2.448 269 S HA 0.299 4.767 4.470 -0.003 0.000 0.279 269 S C 0.771 175.317 174.600 -0.091 0.000 1.195 269 S CA -0.566 57.545 58.200 -0.149 0.000 1.051 269 S CB 0.737 63.923 63.200 -0.024 0.000 0.948 269 S HN 0.634 nan 8.310 nan 0.000 0.493 270 V N 5.725 125.482 119.914 -0.262 0.000 2.287 270 V HA -0.157 3.962 4.120 -0.003 0.000 0.248 270 V C 3.025 179.074 176.094 -0.074 0.000 1.053 270 V CA 2.570 64.799 62.300 -0.117 0.000 1.027 270 V CB -1.418 30.290 31.823 -0.192 0.000 0.646 270 V HN 0.943 nan 8.190 nan 0.000 0.447 271 K N -0.331 120.019 120.400 -0.083 0.000 2.025 271 K HA -0.211 4.107 4.320 -0.003 0.000 0.207 271 K C 1.754 178.344 176.600 -0.017 0.000 1.049 271 K CA 1.931 58.181 56.287 -0.061 0.000 0.933 271 K CB -0.682 31.784 32.500 -0.057 0.000 0.714 271 K HN 0.603 nan 8.250 nan 0.000 0.438 272 D N -0.635 119.772 120.400 0.011 0.000 2.327 272 D HA 0.073 4.711 4.640 -0.003 0.000 0.205 272 D C -0.215 176.183 176.300 0.162 0.000 0.989 272 D CA 0.629 54.658 54.000 0.048 0.000 0.873 272 D CB 0.650 41.459 40.800 0.015 0.000 0.955 272 D HN 0.465 nan 8.370 nan 0.000 0.515 273 D N -0.016 120.493 120.400 0.180 0.000 3.118 273 D HA 0.116 4.754 4.640 -0.003 0.000 0.286 273 D C -2.724 173.629 176.300 0.089 0.000 1.255 273 D CA -1.483 52.687 54.000 0.283 0.000 0.748 273 D CB 1.008 42.020 40.800 0.353 0.000 1.332 273 D HN -0.120 nan 8.370 nan 0.000 0.575 274 P HA 0.137 nan 4.420 nan 0.000 0.265 274 P C 0.442 177.441 177.300 -0.502 0.000 1.193 274 P CA -0.182 62.688 63.100 -0.385 0.000 0.765 274 P CB 0.644 31.872 31.700 -0.785 0.000 0.823 275 I N -0.628 119.499 120.570 -0.738 0.000 2.577 275 I HA 0.415 4.584 4.170 -0.003 0.000 0.300 275 I C 0.106 176.070 176.117 -0.254 0.000 0.990 275 I CA -1.102 59.917 61.300 -0.467 0.000 1.283 275 I CB 0.250 37.828 38.000 -0.704 0.000 1.411 275 I HN 0.006 nan 8.210 nan 0.000 0.515 276 F N 3.783 123.751 119.950 0.030 0.000 2.563 276 F HA 0.144 4.668 4.527 -0.006 0.000 0.363 276 F C 1.594 177.447 175.800 0.087 0.000 1.123 276 F CA -0.187 57.867 58.000 0.090 0.000 1.307 276 F CB 0.570 39.639 39.000 0.114 0.000 1.115 276 F HN 0.522 nan 8.300 nan 0.000 0.592 277 I N 0.425 121.137 120.570 0.237 0.000 2.676 277 I HA 0.116 4.284 4.170 -0.003 0.000 0.259 277 I C 1.111 177.445 176.117 0.361 0.000 1.194 277 I CA 0.226 61.648 61.300 0.203 0.000 1.473 277 I CB -0.668 37.391 38.000 0.098 0.000 1.096 277 I HN 0.448 nan 8.210 nan 0.000 0.443 278 A N 4.444 127.484 122.820 0.367 0.000 2.484 278 A HA 0.388 4.707 4.320 -0.003 0.000 0.268 278 A C -2.209 175.501 177.584 0.210 0.000 1.114 278 A CA -1.060 51.157 52.037 0.299 0.000 0.780 278 A CB -0.754 18.409 19.000 0.271 0.000 1.061 278 A HN 0.261 nan 8.150 nan 0.000 0.505 279 P HA 0.389 nan 4.420 nan 0.000 0.281 279 P C -0.605 176.608 177.300 -0.146 0.000 1.249 279 P CA -0.311 62.632 63.100 -0.263 0.000 0.810 279 P CB 1.481 33.059 31.700 -0.203 0.000 1.008 280 A N 3.366 126.065 122.820 -0.202 0.000 2.366 280 A HA 0.422 4.740 4.320 -0.003 0.000 0.322 280 A C -0.541 177.039 177.584 -0.007 0.000 1.397 280 A CA -0.475 51.547 52.037 -0.025 0.000 0.984 280 A CB -0.612 18.422 19.000 0.056 0.000 1.149 280 A HN 0.509 nan 8.150 nan 0.000 0.540 281 L N 2.634 123.869 121.223 0.020 0.000 2.272 281 L HA 0.547 4.886 4.340 -0.003 0.000 0.289 281 L C -0.424 176.488 176.870 0.070 0.000 1.032 281 L CA -0.057 54.808 54.840 0.042 0.000 0.810 281 L CB 1.178 43.276 42.059 0.065 0.000 1.205 281 L HN 0.687 nan 8.230 nan 0.000 0.422 282 D N 2.227 122.659 120.400 0.053 0.000 2.569 282 D HA 0.197 4.835 4.640 -0.003 0.000 0.266 282 D C 0.711 177.031 176.300 0.034 0.000 1.164 282 D CA -0.408 53.608 54.000 0.027 0.000 1.071 282 D CB 1.564 42.358 40.800 -0.010 0.000 1.183 282 D HN 0.553 nan 8.370 nan 0.000 0.613 283 K N -0.317 120.079 120.400 -0.007 0.000 2.063 283 K HA -0.165 4.153 4.320 -0.003 0.000 0.208 283 K C 0.391 176.962 176.600 -0.048 0.000 1.048 283 K CA 1.912 58.206 56.287 0.013 0.000 0.928 283 K CB 0.093 32.584 32.500 -0.014 0.000 0.713 283 K HN 0.459 nan 8.250 nan 0.000 0.442 284 D N -0.796 119.399 120.400 -0.341 0.000 2.539 284 D HA 0.050 4.688 4.640 -0.003 0.000 0.232 284 D C -0.493 174.914 176.300 -1.488 0.000 1.256 284 D CA -0.354 53.166 54.000 -0.800 0.000 0.810 284 D CB 0.191 40.770 40.800 -0.368 0.000 1.090 284 D HN 0.326 nan 8.370 nan 0.000 0.519 285 K N -1.006 118.745 120.400 -1.081 0.000 2.575 285 K HA 0.787 5.105 4.320 -0.003 0.000 0.279 285 K C -1.846 174.597 176.600 -0.261 0.000 0.969 285 K CA -1.155 54.706 56.287 -0.710 0.000 0.868 285 K CB 1.935 34.179 32.500 -0.425 0.000 1.457 285 K HN -0.034 nan 8.250 nan 0.000 0.426 286 A N 1.802 124.540 122.820 -0.135 0.000 2.393 286 A HA 0.591 4.909 4.320 -0.003 0.000 0.306 286 A C -1.378 175.920 177.584 -0.477 0.000 1.050 286 A CA -0.792 51.111 52.037 -0.224 0.000 0.724 286 A CB 0.867 19.868 19.000 0.001 0.000 1.248 286 A HN 0.732 nan 8.150 nan 0.000 0.424 287 H N 0.688 119.601 119.070 -0.262 0.000 2.573 287 H HA 0.685 5.238 4.556 -0.005 0.000 0.351 287 H C -1.562 173.471 175.328 -0.493 0.000 1.163 287 H CA -0.275 55.672 56.048 -0.170 0.000 1.205 287 H CB 1.604 31.359 29.762 -0.011 0.000 1.605 287 H HN 0.536 nan 8.280 nan 0.000 0.525 288 F N 0.414 120.488 119.950 0.207 0.000 2.578 288 F HA 0.291 4.813 4.527 -0.008 0.000 0.311 288 F C 0.193 176.052 175.800 0.098 0.000 1.094 288 F CA -1.115 56.965 58.000 0.132 0.000 0.923 288 F CB 1.875 40.928 39.000 0.089 0.000 1.230 288 F HN 0.281 nan 8.300 nan 0.000 0.450 289 V N -0.141 119.926 119.914 0.254 0.000 2.834 289 V HA 0.894 5.013 4.120 -0.003 0.000 0.313 289 V C -0.135 176.175 176.094 0.360 0.000 1.060 289 V CA -0.611 61.792 62.300 0.173 0.000 0.989 289 V CB 1.388 33.215 31.823 0.007 0.000 1.041 289 V HN 0.853 nan 8.190 nan 0.000 0.459 290 S N 1.938 117.818 115.700 0.301 0.000 2.704 290 S HA 0.493 4.962 4.470 -0.003 0.000 0.305 290 S C 0.543 175.339 174.600 0.326 0.000 1.107 290 S CA -0.612 57.763 58.200 0.292 0.000 0.993 290 S CB 1.032 64.406 63.200 0.289 0.000 1.110 290 S HN 0.711 nan 8.310 nan 0.000 0.534 291 Y N -0.411 119.754 120.300 -0.224 0.000 2.298 291 Y HA -0.187 4.360 4.550 -0.005 0.000 0.287 291 Y C 0.992 176.640 175.900 -0.421 0.000 1.164 291 Y CA 1.383 59.217 58.100 -0.443 0.000 1.229 291 Y CB -0.256 37.665 38.460 -0.897 0.000 0.977 291 Y HN 0.716 nan 8.280 nan 0.000 0.538 292 Y N -1.287 119.133 120.300 0.199 0.000 2.555 292 Y HA 0.339 4.885 4.550 -0.006 0.000 0.259 292 Y C 1.408 177.352 175.900 0.075 0.000 1.179 292 Y CA 0.053 58.220 58.100 0.112 0.000 1.230 292 Y CB 0.915 39.432 38.460 0.096 0.000 1.146 292 Y HN 0.075 nan 8.280 nan 0.000 0.526 293 G N 0.541 109.432 108.800 0.153 0.000 2.132 293 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.228 293 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.228 293 G C -0.302 174.597 174.900 -0.002 0.000 1.000 293 G CA -0.378 44.753 45.100 0.052 0.000 0.693 293 G HN 0.271 nan 8.290 nan 0.000 0.515 294 N N -0.699 118.009 118.700 0.014 0.000 2.482 294 N HA 0.658 5.397 4.740 -0.003 0.000 0.279 294 N C -0.063 175.263 175.510 -0.307 0.000 1.182 294 N CA -0.240 52.714 53.050 -0.160 0.000 0.969 294 N CB 1.962 40.393 38.487 -0.093 0.000 1.201 294 N HN 0.142 nan 8.380 nan 0.000 0.523 295 V N 1.835 121.336 119.914 -0.687 0.000 2.487 295 V HA 0.413 4.531 4.120 -0.003 0.000 0.298 295 V C -1.049 174.678 176.094 -0.611 0.000 1.028 295 V CA -0.677 61.190 62.300 -0.722 0.000 0.860 295 V CB 0.621 31.547 31.823 -1.496 0.000 0.991 295 V HN 0.495 nan 8.190 nan 0.000 0.427 296 Y N 1.428 121.739 120.300 0.019 0.000 2.509 296 Y HA 0.732 5.293 4.550 0.019 0.000 0.341 296 Y C 0.582 176.678 175.900 0.326 0.000 1.038 296 Y CA -0.433 57.777 58.100 0.184 0.000 1.089 296 Y CB 2.512 41.083 38.460 0.185 0.000 1.241 296 Y HN 0.616 nan 8.280 nan 0.000 0.468 297 S N 0.863 116.846 115.700 0.472 0.000 2.570 297 S HA 0.876 5.344 4.470 -0.003 0.000 0.286 297 S C -1.308 173.490 174.600 0.330 0.000 1.099 297 S CA -0.937 57.494 58.200 0.385 0.000 0.913 297 S CB 1.876 65.291 63.200 0.359 0.000 1.085 297 S HN 0.713 nan 8.310 nan 0.000 0.480 298 A N 1.774 124.758 122.820 0.274 0.000 2.357 298 A HA 0.617 4.935 4.320 -0.003 0.000 0.295 298 A C -1.280 176.422 177.584 0.197 0.000 1.121 298 A CA -0.592 51.618 52.037 0.289 0.000 0.742 298 A CB 0.722 19.977 19.000 0.424 0.000 1.181 298 A HN 0.699 nan 8.150 nan 0.000 0.454 299 D N 2.915 123.391 120.400 0.126 0.000 2.280 299 D HA 0.447 5.086 4.640 -0.003 0.000 0.236 299 D C -0.589 175.752 176.300 0.068 0.000 1.082 299 D CA -0.251 53.737 54.000 -0.020 0.000 0.834 299 D CB 0.650 41.438 40.800 -0.020 0.000 1.100 299 D HN 0.423 nan 8.370 nan 0.000 0.486 300 F N 1.608 121.573 119.950 0.024 0.000 2.855 300 F HA 0.222 4.748 4.527 -0.002 0.000 0.317 300 F C 1.529 177.337 175.800 0.014 0.000 1.169 300 F CA -0.707 57.306 58.000 0.021 0.000 1.299 300 F CB -0.253 38.762 39.000 0.025 0.000 0.962 300 F HN 0.156 nan 8.300 nan 0.000 0.506 301 S N -0.572 115.076 115.700 -0.087 0.000 2.423 301 S HA 0.211 4.679 4.470 -0.003 0.000 0.231 301 S C 1.149 175.763 174.600 0.023 0.000 1.014 301 S CA 0.524 58.691 58.200 -0.056 0.000 0.965 301 S CB -0.584 62.570 63.200 -0.077 0.000 0.785 301 S HN 0.552 nan 8.310 nan 0.000 0.495 302 G N 0.175 109.003 108.800 0.047 0.000 2.667 302 G HA2 0.468 4.426 3.960 -0.003 0.000 0.310 302 G HA3 0.468 4.426 3.960 -0.003 0.000 0.310 302 G C -0.378 174.564 174.900 0.071 0.000 1.259 302 G CA -0.402 44.728 45.100 0.051 0.000 1.019 302 G HN 0.041 nan 8.290 nan 0.000 0.496 303 D N -0.421 120.007 120.400 0.046 0.000 2.144 303 D HA -0.059 4.579 4.640 -0.003 0.000 0.199 303 D C 1.150 177.471 176.300 0.035 0.000 0.984 303 D CA 1.080 55.101 54.000 0.035 0.000 0.834 303 D CB 0.227 41.037 40.800 0.017 0.000 0.955 303 D HN 0.690 nan 8.370 nan 0.000 0.465 304 E N 0.788 121.011 120.200 0.039 0.000 2.175 304 E HA 0.340 4.688 4.350 -0.003 0.000 0.278 304 E C -0.555 176.087 176.600 0.070 0.000 0.969 304 E CA -0.678 55.747 56.400 0.041 0.000 0.796 304 E CB 2.041 31.757 29.700 0.027 0.000 1.104 304 E HN -0.281 nan 8.360 nan 0.000 0.395 305 V N 3.859 123.822 119.914 0.083 0.000 2.572 305 V HA 0.105 4.223 4.120 -0.003 0.000 0.291 305 V C 0.176 176.330 176.094 0.100 0.000 1.039 305 V CA -0.187 62.188 62.300 0.124 0.000 1.055 305 V CB 0.565 32.470 31.823 0.136 0.000 0.969 305 V HN 0.609 nan 8.190 nan 0.000 0.482 306 K N 4.218 124.681 120.400 0.106 0.000 2.244 306 K HA 0.645 4.963 4.320 -0.003 0.000 0.260 306 K C -0.517 176.156 176.600 0.122 0.000 0.951 306 K CA -0.486 55.857 56.287 0.093 0.000 0.826 306 K CB 2.060 34.603 32.500 0.071 0.000 1.108 306 K HN 0.572 nan 8.250 nan 0.000 0.433 307 V N -1.526 118.465 119.914 0.129 0.000 2.881 307 V HA 0.723 4.841 4.120 -0.003 0.000 0.316 307 V C -0.381 175.823 176.094 0.183 0.000 1.070 307 V CA -0.633 61.771 62.300 0.174 0.000 0.976 307 V CB 2.137 34.062 31.823 0.170 0.000 1.038 307 V HN 0.703 nan 8.190 nan 0.000 0.446 308 D N -0.669 119.877 120.400 0.244 0.000 2.671 308 D HA 0.683 5.321 4.640 -0.003 0.000 0.273 308 D C -0.241 176.237 176.300 0.298 0.000 1.264 308 D CA 1.022 55.163 54.000 0.236 0.000 0.788 308 D CB 2.036 42.955 40.800 0.198 0.000 1.324 308 D HN 1.626 nan 8.370 nan 0.000 0.424 309 G N 0.786 109.716 108.800 0.216 0.000 2.541 309 G HA2 0.074 4.032 3.960 -0.003 0.000 0.686 309 G HA3 0.074 4.032 3.960 -0.003 0.000 0.686 309 G C -2.849 172.074 174.900 0.038 0.000 1.286 309 G CA -0.620 44.507 45.100 0.045 0.000 0.894 309 G HN 0.445 nan 8.290 nan 0.000 0.575 310 P HA 0.507 nan 4.420 nan 0.000 0.282 310 P C -0.219 177.039 177.300 -0.069 0.000 1.249 310 P CA -0.377 62.426 63.100 -0.496 0.000 0.806 310 P CB 0.650 32.088 31.700 -0.436 0.000 0.984 311 W N 0.364 121.556 121.300 -0.180 0.000 2.706 311 W HA 0.569 5.226 4.660 -0.005 0.000 0.346 311 W C -0.979 175.503 176.519 -0.061 0.000 1.071 311 W CA -1.195 56.100 57.345 -0.083 0.000 1.206 311 W CB 0.750 30.179 29.460 -0.052 0.000 1.413 311 W HN 0.263 nan 8.180 nan 0.000 0.542 312 S N 1.416 117.248 115.700 0.220 0.000 2.525 312 S HA 0.293 4.761 4.470 -0.003 0.000 0.278 312 S C 1.017 175.730 174.600 0.188 0.000 1.234 312 S CA -0.644 57.615 58.200 0.098 0.000 1.058 312 S CB 0.830 64.109 63.200 0.131 0.000 0.983 312 S HN 0.529 nan 8.310 nan 0.000 0.495 313 L N 4.101 125.344 121.223 0.033 0.000 2.275 313 L HA 0.072 4.410 4.340 -0.003 0.000 0.215 313 L C 0.247 177.321 176.870 0.341 0.000 1.119 313 L CA 0.726 55.673 54.840 0.177 0.000 0.790 313 L CB -0.327 41.792 42.059 0.101 0.000 0.919 313 L HN 0.503 nan 8.230 nan 0.000 0.443 314 L N 0.659 122.047 121.223 0.275 0.000 2.307 314 L HA 0.239 4.578 4.340 -0.003 0.000 0.282 314 L C 0.006 176.969 176.870 0.155 0.000 1.051 314 L CA -0.747 54.259 54.840 0.276 0.000 0.804 314 L CB 0.908 43.121 42.059 0.257 0.000 1.197 314 L HN 0.161 nan 8.230 nan 0.000 0.431 315 N N 0.232 118.979 118.700 0.078 0.000 2.476 315 N HA 0.134 4.872 4.740 -0.003 0.000 0.287 315 N C 0.221 175.765 175.510 0.056 0.000 1.262 315 N CA -0.601 52.471 53.050 0.037 0.000 0.980 315 N CB 0.473 38.942 38.487 -0.031 0.000 1.163 315 N HN 0.386 nan 8.380 nan 0.000 0.592 316 D N -0.753 119.670 120.400 0.038 0.000 2.117 316 D HA -0.182 4.456 4.640 -0.003 0.000 0.197 316 D C 1.318 177.657 176.300 0.064 0.000 0.987 316 D CA 1.215 55.245 54.000 0.051 0.000 0.829 316 D CB -0.263 40.557 40.800 0.033 0.000 0.961 316 D HN 0.838 nan 8.370 nan 0.000 0.460 317 E N 0.602 120.828 120.200 0.043 0.000 2.153 317 E HA -0.185 4.164 4.350 -0.003 0.000 0.194 317 E C 0.935 177.608 176.600 0.121 0.000 0.988 317 E CA 1.047 57.482 56.400 0.059 0.000 0.811 317 E CB 0.167 29.876 29.700 0.015 0.000 0.746 317 E HN 0.145 nan 8.360 nan 0.000 0.466 318 D N 0.642 121.117 120.400 0.125 0.000 2.183 318 D HA -0.106 4.532 4.640 -0.003 0.000 0.203 318 D C 1.628 178.151 176.300 0.371 0.000 0.969 318 D CA 0.770 54.934 54.000 0.275 0.000 0.842 318 D CB -0.056 40.898 40.800 0.256 0.000 0.957 318 D HN 0.232 nan 8.370 nan 0.000 0.484 319 K N 0.813 121.350 120.400 0.229 0.000 2.147 319 K HA -0.029 4.289 4.320 -0.003 0.000 0.205 319 K C 2.100 178.800 176.600 0.167 0.000 1.049 319 K CA 0.896 57.297 56.287 0.190 0.000 0.936 319 K CB 0.013 32.589 32.500 0.128 0.000 0.722 319 K HN 0.011 nan 8.250 nan 0.000 0.446 320 A N 1.505 124.422 122.820 0.162 0.000 1.933 320 A HA -0.135 4.183 4.320 -0.003 0.000 0.218 320 A C 1.732 179.385 177.584 0.115 0.000 1.175 320 A CA 1.401 53.511 52.037 0.122 0.000 0.628 320 A CB -0.038 19.029 19.000 0.112 0.000 0.814 320 A HN 0.020 nan 8.150 nan 0.000 0.444 321 K N 0.012 120.514 120.400 0.170 0.000 2.410 321 K HA 0.065 4.384 4.320 -0.003 0.000 0.200 321 K C -0.276 176.277 176.600 -0.078 0.000 1.023 321 K CA -0.101 56.214 56.287 0.046 0.000 1.149 321 K CB -0.140 32.399 32.500 0.066 0.000 0.859 321 K HN 0.535 nan 8.250 nan 0.000 0.514 322 N N 0.602 119.334 118.700 0.053 0.000 2.740 322 N HA -0.191 4.548 4.740 -0.003 0.000 0.248 322 N C -0.955 174.532 175.510 -0.038 0.000 1.062 322 N CA 0.648 53.713 53.050 0.026 0.000 0.704 322 N CB -1.509 36.971 38.487 -0.012 0.000 0.968 322 N HN 0.247 nan 8.380 nan 0.000 0.547 323 W N 0.415 121.721 121.300 0.011 0.000 2.223 323 W HA 0.303 4.961 4.660 -0.002 0.000 0.334 323 W C 1.177 177.566 176.519 -0.217 0.000 1.334 323 W CA -0.046 57.236 57.345 -0.103 0.000 1.246 323 W CB 0.563 30.033 29.460 0.017 0.000 1.184 323 W HN 0.078 nan 8.180 nan 0.000 0.563 324 V N 1.738 121.529 119.914 -0.204 0.000 3.178 324 V HA 0.648 4.766 4.120 -0.003 0.000 0.302 324 V C -2.863 172.973 176.094 -0.430 0.000 1.262 324 V CA -3.347 58.796 62.300 -0.262 0.000 1.030 324 V CB 1.845 33.544 31.823 -0.206 0.000 1.074 324 V HN 0.242 nan 8.190 nan 0.000 0.438 325 P HA 0.643 nan 4.420 nan 0.000 0.274 325 P C -0.141 177.113 177.300 -0.076 0.000 1.237 325 P CA 0.270 63.222 63.100 -0.245 0.000 0.793 325 P CB 1.108 32.617 31.700 -0.317 0.000 0.977 326 G N -0.816 107.978 108.800 -0.010 0.000 2.759 326 G HA2 0.644 4.602 3.960 -0.003 0.000 0.297 326 G HA3 0.644 4.602 3.960 -0.003 0.000 0.297 326 G C -0.864 174.045 174.900 0.015 0.000 1.434 326 G CA -0.188 44.991 45.100 0.133 0.000 0.980 326 G HN 0.797 nan 8.290 nan 0.000 0.531 327 G N -0.372 108.400 108.800 -0.047 0.000 2.302 327 G HA2 0.326 4.285 3.960 -0.003 0.000 0.264 327 G HA3 0.326 4.285 3.960 -0.003 0.000 0.264 327 G C -0.520 174.301 174.900 -0.132 0.000 1.335 327 G CA 0.125 45.215 45.100 -0.018 0.000 0.982 327 G HN 0.715 nan 8.290 nan 0.000 0.473 328 Y N -0.028 120.380 120.300 0.179 0.000 3.031 328 Y HA 0.391 4.940 4.550 -0.001 0.000 0.193 328 Y C 1.568 177.634 175.900 0.275 0.000 0.940 328 Y CA 0.204 58.421 58.100 0.195 0.000 1.653 328 Y CB 0.321 38.714 38.460 -0.111 0.000 1.333 328 Y HN 0.302 nan 8.280 nan 0.000 0.451 329 N N 2.895 121.797 118.700 0.336 0.000 3.124 329 N HA 0.129 4.867 4.740 -0.003 0.000 0.284 329 N C 0.504 176.121 175.510 0.180 0.000 1.209 329 N CA 0.214 53.420 53.050 0.259 0.000 1.149 329 N CB 0.208 38.806 38.487 0.185 0.000 1.434 329 N HN 0.488 nan 8.380 nan 0.000 0.529 330 L N -0.934 120.352 121.223 0.105 0.000 2.607 330 L HA 0.310 4.648 4.340 -0.003 0.000 0.228 330 L C 0.325 176.993 176.870 -0.338 0.000 1.123 330 L CA -0.058 54.760 54.840 -0.036 0.000 0.890 330 L CB 0.245 42.262 42.059 -0.070 0.000 1.103 330 L HN -0.067 nan 8.230 nan 0.000 0.468 331 V N -2.554 117.245 119.914 -0.192 0.000 3.141 331 V HA 1.052 5.170 4.120 -0.003 0.000 0.312 331 V C -0.150 175.896 176.094 -0.080 0.000 1.157 331 V CA 0.048 62.246 62.300 -0.170 0.000 1.041 331 V CB 1.262 33.025 31.823 -0.099 0.000 1.071 331 V HN 0.118 nan 8.190 nan 0.000 0.441 332 G N 0.557 109.354 108.800 -0.005 0.000 2.703 332 G HA2 0.635 4.593 3.960 -0.003 0.000 0.294 332 G HA3 0.635 4.593 3.960 -0.003 0.000 0.294 332 G C -2.373 172.635 174.900 0.180 0.000 1.451 332 G CA -0.705 44.435 45.100 0.067 0.000 0.869 332 G HN 1.165 nan 8.290 nan 0.000 0.516 333 L N 1.299 122.622 121.223 0.168 0.000 2.356 333 L HA 0.553 4.891 4.340 -0.003 0.000 0.277 333 L C -0.369 176.635 176.870 0.224 0.000 0.996 333 L CA -0.878 54.087 54.840 0.207 0.000 0.822 333 L CB 1.757 43.907 42.059 0.151 0.000 1.256 333 L HN 0.712 nan 8.230 nan 0.000 0.413 334 H N 5.114 124.315 119.070 0.218 0.000 2.761 334 H HA 0.292 4.846 4.556 -0.004 0.000 0.284 334 H C 0.442 175.827 175.328 0.095 0.000 1.105 334 H CA -0.098 56.039 56.048 0.148 0.000 1.352 334 H CB 0.913 30.812 29.762 0.229 0.000 1.423 334 H HN 0.746 nan 8.280 nan 0.000 0.464 335 R N 3.024 123.384 120.500 -0.234 0.000 2.092 335 R HA -0.080 4.259 4.340 -0.003 0.000 0.231 335 R C 2.207 178.423 176.300 -0.140 0.000 1.119 335 R CA 1.240 57.266 56.100 -0.124 0.000 0.970 335 R CB 0.047 30.288 30.300 -0.099 0.000 0.864 335 R HN 0.583 nan 8.270 nan 0.000 0.440 336 A N 1.099 123.736 122.820 -0.304 0.000 1.933 336 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 336 A C 2.163 179.763 177.584 0.026 0.000 1.175 336 A CA 1.959 53.922 52.037 -0.123 0.000 0.628 336 A CB -0.313 18.620 19.000 -0.112 0.000 0.814 336 A HN 0.433 nan 8.150 nan 0.000 0.444 337 S N -2.763 113.037 115.700 0.167 0.000 2.492 337 S HA 0.394 4.862 4.470 -0.003 0.000 0.218 337 S C 1.471 176.131 174.600 0.101 0.000 1.016 337 S CA 1.083 59.395 58.200 0.186 0.000 0.916 337 S CB -0.066 63.304 63.200 0.284 0.000 0.791 337 S HN 1.896 nan 8.310 nan 0.000 0.513 338 G N 1.671 110.529 108.800 0.097 0.000 2.148 338 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.254 338 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.254 338 G C 0.022 174.937 174.900 0.025 0.000 0.981 338 G CA -0.072 45.059 45.100 0.051 0.000 0.670 338 G HN 0.558 nan 8.290 nan 0.000 0.528 339 R N -0.217 120.326 120.500 0.072 0.000 2.298 339 R HA 0.512 4.850 4.340 -0.003 0.000 0.310 339 R C 0.481 176.732 176.300 -0.082 0.000 1.068 339 R CA -0.196 55.861 56.100 -0.070 0.000 0.957 339 R CB 0.789 31.017 30.300 -0.119 0.000 1.003 339 R HN 0.411 nan 8.270 nan 0.000 0.454 340 M N 3.725 123.200 119.600 -0.208 0.000 2.238 340 M HA 0.299 4.777 4.480 -0.003 0.000 0.350 340 M C -1.496 174.591 176.300 -0.356 0.000 1.138 340 M CA -0.599 54.622 55.300 -0.132 0.000 1.040 340 M CB 0.873 33.430 32.600 -0.072 0.000 1.639 340 M HN 0.431 nan 8.290 nan 0.000 0.451 341 Y N 3.667 123.929 120.300 -0.063 0.000 2.342 341 Y HA 0.643 5.194 4.550 0.002 0.000 0.334 341 Y C -0.480 175.292 175.900 -0.214 0.000 1.067 341 Y CA -0.706 57.320 58.100 -0.123 0.000 1.128 341 Y CB 1.520 39.884 38.460 -0.159 0.000 1.200 341 Y HN 0.376 nan 8.280 nan 0.000 0.464 342 V N 4.189 124.033 119.914 -0.117 0.000 2.668 342 V HA 0.319 4.437 4.120 -0.003 0.000 0.304 342 V C -0.757 175.223 176.094 -0.189 0.000 1.071 342 V CA -1.506 60.661 62.300 -0.221 0.000 0.894 342 V CB 1.564 33.285 31.823 -0.169 0.000 1.008 342 V HN 0.586 nan 8.190 nan 0.000 0.425 343 F N 5.144 125.025 119.950 -0.115 0.000 2.456 343 F HA 0.564 5.090 4.527 -0.002 0.000 0.358 343 F C 0.509 176.200 175.800 -0.181 0.000 1.095 343 F CA -0.065 57.873 58.000 -0.104 0.000 1.216 343 F CB 0.917 39.883 39.000 -0.057 0.000 1.125 343 F HN 0.240 nan 8.300 nan 0.000 0.549 344 M N 4.112 123.745 119.600 0.055 0.000 2.593 344 M HA 0.383 4.862 4.480 -0.003 0.000 0.290 344 M C -0.615 175.818 176.300 0.223 0.000 1.244 344 M CA -0.660 54.575 55.300 -0.108 0.000 0.857 344 M CB 2.518 34.687 32.600 -0.719 0.000 1.738 344 M HN 0.638 nan 8.290 nan 0.000 0.461 345 H N -0.579 118.553 119.070 0.104 0.000 3.012 345 H HA 0.665 5.221 4.556 -0.000 0.000 0.367 345 H C -3.287 171.727 175.328 -0.523 0.000 1.211 345 H CA -1.751 54.237 56.048 -0.101 0.000 1.139 345 H CB 1.724 31.465 29.762 -0.036 0.000 1.838 345 H HN 0.279 nan 8.280 nan 0.000 0.550 346 P HA 0.064 nan 4.420 nan 0.000 0.279 346 P C -0.458 176.622 177.300 -0.368 0.000 1.282 346 P CA -0.061 62.402 63.100 -1.063 0.000 0.788 346 P CB 0.762 31.788 31.700 -1.124 0.000 1.139 347 D N -2.756 117.474 120.400 -0.284 0.000 2.772 347 D HA -0.126 4.513 4.640 -0.003 0.000 0.233 347 D C 0.725 176.995 176.300 -0.051 0.000 1.143 347 D CA 1.280 55.215 54.000 -0.109 0.000 0.700 347 D CB -2.024 38.740 40.800 -0.060 0.000 1.076 347 D HN 0.647 nan 8.370 nan 0.000 0.430 348 G N 0.541 109.286 108.800 -0.093 0.000 2.432 348 G HA2 0.352 4.311 3.960 -0.003 0.000 0.239 348 G HA3 0.352 4.311 3.960 -0.003 0.000 0.239 348 G C 0.479 175.366 174.900 -0.022 0.000 1.291 348 G CA 0.296 45.353 45.100 -0.071 0.000 0.863 348 G HN 0.444 nan 8.290 nan 0.000 0.560 349 K N 0.204 120.584 120.400 -0.033 0.000 2.614 349 K HA 0.453 4.772 4.320 -0.003 0.000 0.293 349 K C -0.998 175.605 176.600 0.004 0.000 1.045 349 K CA -1.039 55.257 56.287 0.014 0.000 0.880 349 K CB 0.876 33.380 32.500 0.006 0.000 1.552 349 K HN 0.325 nan 8.250 nan 0.000 0.404 350 E N 0.216 120.450 120.200 0.057 0.000 2.558 350 E HA 0.200 4.549 4.350 -0.003 0.000 0.255 350 E C 0.779 177.391 176.600 0.021 0.000 0.968 350 E CA 2.328 58.772 56.400 0.073 0.000 0.939 350 E CB -0.242 29.509 29.700 0.087 0.000 0.921 350 E HN 0.853 nan 8.360 nan 0.000 0.477 351 G N 3.040 111.873 108.800 0.056 0.000 2.159 351 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.227 351 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.227 351 G C 0.721 175.403 174.900 -0.363 0.000 0.986 351 G CA 0.627 45.699 45.100 -0.047 0.000 0.651 351 G HN 0.918 nan 8.290 nan 0.000 0.523 352 T N -1.681 112.570 114.554 -0.505 0.000 3.134 352 T HA 0.233 4.582 4.350 -0.003 0.000 0.260 352 T C 1.798 176.127 174.700 -0.619 0.000 1.027 352 T CA 0.870 62.268 62.100 -1.169 0.000 0.913 352 T CB -0.497 67.643 68.868 -1.213 0.000 1.046 352 T HN 0.734 nan 8.240 nan 0.000 0.553 353 H N 1.355 120.192 119.070 -0.388 0.000 2.521 353 H HA 0.183 4.738 4.556 -0.003 0.000 0.286 353 H C 0.945 176.218 175.328 -0.092 0.000 1.034 353 H CA 0.572 56.439 56.048 -0.302 0.000 1.278 353 H CB -0.132 29.030 29.762 -1.001 0.000 1.386 353 H HN 0.412 nan 8.280 nan 0.000 0.567 354 K N 0.322 120.503 120.400 -0.365 0.000 2.399 354 K HA 0.158 4.476 4.320 -0.003 0.000 0.204 354 K C -0.588 175.991 176.600 -0.035 0.000 1.023 354 K CA -0.525 55.584 56.287 -0.298 0.000 1.127 354 K CB 0.460 32.685 32.500 -0.459 0.000 0.856 354 K HN -0.058 nan 8.250 nan 0.000 0.514 355 F N 2.428 122.169 119.950 -0.349 0.000 2.506 355 F HA 0.149 4.675 4.527 -0.001 0.000 0.351 355 F C -1.743 173.869 175.800 -0.313 0.000 1.136 355 F CA -2.993 54.755 58.000 -0.420 0.000 1.298 355 F CB -0.150 38.357 39.000 -0.821 0.000 1.145 355 F HN -0.083 nan 8.300 nan 0.000 0.593 356 P HA 0.149 nan 4.420 nan 0.000 0.270 356 P C -1.136 176.109 177.300 -0.092 0.000 1.223 356 P CA -0.377 62.641 63.100 -0.136 0.000 0.785 356 P CB 0.417 32.020 31.700 -0.162 0.000 0.923 357 A N 1.954 124.673 122.820 -0.168 0.000 2.444 357 A HA 0.415 4.733 4.320 -0.003 0.000 0.273 357 A C 1.440 179.053 177.584 0.050 0.000 1.136 357 A CA 0.330 52.336 52.037 -0.051 0.000 0.799 357 A CB -0.477 18.366 19.000 -0.262 0.000 1.081 357 A HN 0.573 nan 8.150 nan 0.000 0.509 358 A N 2.790 125.718 122.820 0.181 0.000 1.929 358 A HA 0.156 4.474 4.320 -0.003 0.000 0.216 358 A C 0.848 178.617 177.584 0.308 0.000 1.176 358 A CA 1.175 53.350 52.037 0.231 0.000 0.628 358 A CB -0.023 19.138 19.000 0.268 0.000 0.816 358 A HN 0.818 nan 8.150 nan 0.000 0.444 359 E N -1.656 118.767 120.200 0.371 0.000 2.429 359 E HA 0.590 4.938 4.350 -0.003 0.000 0.276 359 E C -1.629 175.153 176.600 0.303 0.000 0.953 359 E CA -0.696 55.911 56.400 0.346 0.000 0.787 359 E CB 1.976 31.938 29.700 0.436 0.000 1.307 359 E HN 0.249 nan 8.360 nan 0.000 0.458 360 I N 1.648 122.407 120.570 0.315 0.000 2.339 360 I HA 0.312 4.481 4.170 -0.003 0.000 0.290 360 I C -0.870 175.473 176.117 0.378 0.000 0.994 360 I CA -0.703 60.774 61.300 0.295 0.000 1.191 360 I CB 0.610 38.731 38.000 0.202 0.000 1.343 360 I HN 0.243 nan 8.210 nan 0.000 0.458 361 W N 5.647 126.922 121.300 -0.042 0.000 2.449 361 W HA 0.537 5.190 4.660 -0.011 0.000 0.331 361 W C -0.478 175.936 176.519 -0.175 0.000 1.119 361 W CA -1.001 56.271 57.345 -0.121 0.000 1.240 361 W CB 1.107 30.480 29.460 -0.145 0.000 1.251 361 W HN 0.003 nan 8.180 nan 0.000 0.576 362 V N 5.670 125.566 119.914 -0.029 0.000 2.378 362 V HA 0.395 4.513 4.120 -0.003 0.000 0.288 362 V C -0.036 175.934 176.094 -0.207 0.000 1.016 362 V CA -0.933 61.189 62.300 -0.296 0.000 0.840 362 V CB 0.919 32.538 31.823 -0.340 0.000 0.994 362 V HN 0.325 nan 8.190 nan 0.000 0.431 363 M N 3.293 122.779 119.600 -0.191 0.000 2.294 363 M HA 0.447 4.925 4.480 -0.003 0.000 0.335 363 M C -0.420 175.820 176.300 -0.100 0.000 1.079 363 M CA -0.644 54.623 55.300 -0.054 0.000 0.982 363 M CB 1.464 34.143 32.600 0.132 0.000 1.651 363 M HN 0.558 nan 8.290 nan 0.000 0.437 364 D N 2.635 122.972 120.400 -0.104 0.000 2.339 364 D HA 0.085 4.723 4.640 -0.003 0.000 0.256 364 D C 1.011 177.221 176.300 -0.151 0.000 1.214 364 D CA 0.218 54.146 54.000 -0.121 0.000 0.877 364 D CB 1.196 41.920 40.800 -0.126 0.000 1.111 364 D HN 0.772 nan 8.370 nan 0.000 0.478 365 T N 1.370 115.845 114.554 -0.131 0.000 2.995 365 T HA -0.061 4.287 4.350 -0.003 0.000 0.269 365 T C 1.612 176.170 174.700 -0.236 0.000 1.091 365 T CA 0.718 62.716 62.100 -0.171 0.000 1.128 365 T CB 0.218 68.931 68.868 -0.258 0.000 0.891 365 T HN 0.304 nan 8.240 nan 0.000 0.492 366 K N 1.236 121.529 120.400 -0.178 0.000 2.007 366 K HA -0.036 4.282 4.320 -0.003 0.000 0.206 366 K C 2.764 179.218 176.600 -0.243 0.000 1.047 366 K CA 1.784 57.971 56.287 -0.167 0.000 0.937 366 K CB -0.331 32.107 32.500 -0.102 0.000 0.718 366 K HN 0.583 nan 8.250 nan 0.000 0.438 367 T N -1.407 112.998 114.554 -0.248 0.000 3.067 367 T HA 0.064 4.413 4.350 -0.003 0.000 0.261 367 T C 0.349 174.807 174.700 -0.405 0.000 1.110 367 T CA 0.184 62.126 62.100 -0.262 0.000 1.113 367 T CB -0.127 68.629 68.868 -0.187 0.000 0.917 367 T HN 0.166 nan 8.240 nan 0.000 0.499 368 K N 0.666 120.690 120.400 -0.627 0.000 3.192 368 K HA -0.119 4.200 4.320 -0.003 0.000 0.278 368 K C -0.656 175.624 176.600 -0.532 0.000 1.164 368 K CA 0.399 55.974 56.287 -1.186 0.000 0.816 368 K CB -1.276 30.379 32.500 -1.408 0.000 1.256 368 K HN 0.486 nan 8.250 nan 0.000 0.497 369 Q N 0.499 120.136 119.800 -0.271 0.000 2.372 369 Q HA 0.314 4.652 4.340 -0.003 0.000 0.273 369 Q C -0.531 175.424 176.000 -0.076 0.000 1.078 369 Q CA -0.819 54.913 55.803 -0.118 0.000 0.806 369 Q CB 2.262 30.916 28.738 -0.139 0.000 1.332 369 Q HN 0.221 nan 8.270 nan 0.000 0.435 370 R N 0.970 121.420 120.500 -0.083 0.000 2.442 370 R HA 0.147 4.485 4.340 -0.003 0.000 0.291 370 R C 0.904 177.099 176.300 -0.175 0.000 1.069 370 R CA 0.196 56.205 56.100 -0.152 0.000 1.022 370 R CB 0.433 30.545 30.300 -0.314 0.000 0.976 370 R HN 0.535 nan 8.270 nan 0.000 0.443 371 V N 0.708 120.522 119.914 -0.167 0.000 3.645 371 V HA 0.526 4.645 4.120 -0.003 0.000 0.275 371 V C 0.215 176.218 176.094 -0.151 0.000 1.356 371 V CA 0.633 62.844 62.300 -0.148 0.000 1.051 371 V CB 0.198 31.946 31.823 -0.124 0.000 0.828 371 V HN 0.706 nan 8.190 nan 0.000 0.441 372 A N 1.207 123.920 122.820 -0.179 0.000 2.608 372 A HA 0.893 5.211 4.320 -0.003 0.000 0.292 372 A C -0.830 176.638 177.584 -0.194 0.000 1.066 372 A CA -0.802 51.142 52.037 -0.155 0.000 0.676 372 A CB 1.501 20.449 19.000 -0.086 0.000 1.277 372 A HN 0.673 nan 8.150 nan 0.000 0.413 373 R N 0.528 120.931 120.500 -0.163 0.000 2.548 373 R HA 0.783 5.121 4.340 -0.003 0.000 0.280 373 R C -1.245 175.050 176.300 -0.007 0.000 1.061 373 R CA -0.528 55.494 56.100 -0.129 0.000 0.915 373 R CB 1.094 31.168 30.300 -0.377 0.000 1.210 373 R HN 1.234 nan 8.270 nan 0.000 0.442 374 I N -1.971 118.651 120.570 0.087 0.000 3.074 374 I HA 0.656 4.824 4.170 -0.003 0.000 0.310 374 I C -2.820 173.394 176.117 0.161 0.000 1.153 374 I CA -3.350 58.015 61.300 0.108 0.000 0.993 374 I CB 2.609 40.673 38.000 0.107 0.000 1.237 374 I HN 0.337 nan 8.210 nan 0.000 0.443 375 P HA 0.170 nan 4.420 nan 0.000 0.268 375 P C 0.553 177.964 177.300 0.185 0.000 1.204 375 P CA -0.002 63.204 63.100 0.176 0.000 0.768 375 P CB 0.945 32.734 31.700 0.148 0.000 0.842 376 G N 2.875 111.779 108.800 0.173 0.000 2.683 376 G HA2 -0.109 3.850 3.960 -0.003 0.000 0.213 376 G HA3 -0.109 3.850 3.960 -0.003 0.000 0.213 376 G C 0.441 175.383 174.900 0.070 0.000 1.142 376 G CA -0.245 44.935 45.100 0.134 0.000 0.793 376 G HN 0.520 nan 8.290 nan 0.000 0.534 377 R N 0.269 120.815 120.500 0.076 0.000 3.516 377 R HA -0.160 4.178 4.340 -0.003 0.000 0.271 377 R C -0.181 176.100 176.300 -0.031 0.000 1.098 377 R CA 0.626 56.750 56.100 0.040 0.000 0.732 377 R CB -1.958 28.390 30.300 0.081 0.000 1.152 377 R HN 0.431 nan 8.270 nan 0.000 0.455 378 D N -3.221 117.140 120.400 -0.065 0.000 3.012 378 D HA -0.207 4.431 4.640 -0.003 0.000 0.222 378 D C 0.361 176.540 176.300 -0.202 0.000 1.167 378 D CA 1.616 55.545 54.000 -0.119 0.000 0.854 378 D CB -1.159 39.586 40.800 -0.091 0.000 1.107 378 D HN 0.684 nan 8.370 nan 0.000 0.421 379 A N -0.240 122.390 122.820 -0.317 0.000 2.425 379 A HA 0.456 4.774 4.320 -0.003 0.000 0.242 379 A C 1.394 178.552 177.584 -0.711 0.000 1.077 379 A CA 0.102 51.836 52.037 -0.505 0.000 0.781 379 A CB 0.456 19.069 19.000 -0.645 0.000 1.020 379 A HN 0.265 nan 8.150 nan 0.000 0.494 380 L N 0.360 121.340 121.223 -0.404 0.000 2.766 380 L HA 0.211 4.550 4.340 -0.003 0.000 0.241 380 L C 0.441 177.447 176.870 0.227 0.000 1.080 380 L CA 0.395 55.174 54.840 -0.101 0.000 0.909 380 L CB 0.485 42.588 42.059 0.074 0.000 1.277 380 L HN 0.611 nan 8.230 nan 0.000 0.510 381 S N 0.310 116.189 115.700 0.299 0.000 2.564 381 S HA 0.782 5.250 4.470 -0.003 0.000 0.274 381 S C -0.750 174.114 174.600 0.439 0.000 1.124 381 S CA -0.634 57.812 58.200 0.410 0.000 0.869 381 S CB 2.538 65.837 63.200 0.165 0.000 1.105 381 S HN 0.174 nan 8.310 nan 0.000 0.472 382 M N 0.168 119.928 119.600 0.265 0.000 2.664 382 M HA 0.872 5.350 4.480 -0.003 0.000 0.279 382 M C -0.971 175.370 176.300 0.069 0.000 1.275 382 M CA -0.483 54.902 55.300 0.141 0.000 0.829 382 M CB 2.121 34.690 32.600 -0.051 0.000 1.727 382 M HN 0.515 nan 8.290 nan 0.000 0.459 383 T N 0.627 115.216 114.554 0.059 0.000 2.853 383 T HA 0.712 5.061 4.350 -0.003 0.000 0.311 383 T C -1.938 172.849 174.700 0.144 0.000 1.307 383 T CA -0.639 61.516 62.100 0.092 0.000 1.019 383 T CB 1.678 70.608 68.868 0.103 0.000 1.264 383 T HN 0.621 nan 8.240 nan 0.000 0.497 384 I N 2.879 123.542 120.570 0.155 0.000 2.509 384 I HA 0.437 4.606 4.170 -0.003 0.000 0.293 384 I C -0.321 175.827 176.117 0.051 0.000 1.020 384 I CA -0.743 60.615 61.300 0.096 0.000 1.088 384 I CB 1.927 39.934 38.000 0.011 0.000 1.267 384 I HN 0.715 nan 8.210 nan 0.000 0.430 385 D N 5.348 125.619 120.400 -0.215 0.000 2.349 385 D HA 0.177 4.816 4.640 -0.003 0.000 0.232 385 D C 0.554 176.713 176.300 -0.234 0.000 1.071 385 D CA -0.347 53.347 54.000 -0.510 0.000 0.832 385 D CB 1.818 41.805 40.800 -1.354 0.000 1.086 385 D HN 0.359 nan 8.370 nan 0.000 0.504 386 Q N 2.742 122.452 119.800 -0.150 0.000 2.046 386 Q HA -0.160 4.178 4.340 -0.003 0.000 0.200 386 Q C 1.693 177.648 176.000 -0.075 0.000 0.975 386 Q CA 1.517 57.256 55.803 -0.106 0.000 0.836 386 Q CB -0.069 28.596 28.738 -0.122 0.000 0.896 386 Q HN 0.577 nan 8.270 nan 0.000 0.428 387 Q N 0.293 120.036 119.800 -0.096 0.000 2.119 387 Q HA -0.074 4.264 4.340 -0.003 0.000 0.201 387 Q C 1.687 177.662 176.000 -0.042 0.000 0.972 387 Q CA 1.205 56.973 55.803 -0.058 0.000 0.847 387 Q CB -0.041 28.664 28.738 -0.054 0.000 0.903 387 Q HN 0.087 nan 8.270 nan 0.000 0.433 388 R N 0.421 120.865 120.500 -0.094 0.000 2.334 388 R HA 0.181 4.520 4.340 -0.003 0.000 0.216 388 R C -0.582 175.691 176.300 -0.044 0.000 0.905 388 R CA -0.004 56.058 56.100 -0.064 0.000 1.064 388 R CB 0.173 30.414 30.300 -0.098 0.000 1.046 388 R HN 0.185 nan 8.270 nan 0.000 0.508 389 N N 0.767 119.457 118.700 -0.017 0.000 2.708 389 N HA -0.200 4.538 4.740 -0.003 0.000 0.255 389 N C -1.184 174.293 175.510 -0.054 0.000 1.046 389 N CA 0.910 53.973 53.050 0.022 0.000 0.715 389 N CB -1.284 37.220 38.487 0.029 0.000 0.895 389 N HN 0.215 nan 8.380 nan 0.000 0.545 390 L N -0.179 120.980 121.223 -0.105 0.000 2.370 390 L HA 0.660 4.998 4.340 -0.003 0.000 0.266 390 L C 0.261 177.115 176.870 -0.027 0.000 1.002 390 L CA -0.630 54.170 54.840 -0.067 0.000 0.818 390 L CB 2.265 44.256 42.059 -0.113 0.000 1.325 390 L HN 0.156 nan 8.230 nan 0.000 0.418 391 M N 3.259 122.880 119.600 0.036 0.000 2.326 391 M HA 0.566 5.044 4.480 -0.003 0.000 0.306 391 M C -1.811 174.600 176.300 0.185 0.000 1.054 391 M CA -0.488 54.831 55.300 0.032 0.000 0.922 391 M CB 1.737 34.211 32.600 -0.210 0.000 1.632 391 M HN 0.475 nan 8.290 nan 0.000 0.436 392 L N 3.771 125.086 121.223 0.154 0.000 2.325 392 L HA 0.692 5.030 4.340 -0.003 0.000 0.279 392 L C 0.188 177.153 176.870 0.159 0.000 1.054 392 L CA -0.672 54.226 54.840 0.097 0.000 0.804 392 L CB 1.757 43.746 42.059 -0.117 0.000 1.200 392 L HN 0.788 nan 8.230 nan 0.000 0.436 393 T N 0.473 115.163 114.554 0.227 0.000 2.916 393 T HA 0.756 5.105 4.350 -0.003 0.000 0.292 393 T C -1.004 173.776 174.700 0.133 0.000 1.055 393 T CA -0.789 61.474 62.100 0.272 0.000 1.009 393 T CB 2.195 71.307 68.868 0.406 0.000 1.118 393 T HN 0.356 nan 8.240 nan 0.000 0.497 394 L N 2.190 123.469 121.223 0.093 0.000 2.470 394 L HA 0.585 4.924 4.340 -0.003 0.000 0.268 394 L C -0.551 176.292 176.870 -0.044 0.000 0.964 394 L CA -0.382 54.462 54.840 0.007 0.000 0.839 394 L CB 2.062 44.122 42.059 0.003 0.000 1.276 394 L HN 0.888 nan 8.230 nan 0.000 0.403 395 D N 1.982 122.343 120.400 -0.065 0.000 2.363 395 D HA 0.388 5.027 4.640 -0.003 0.000 0.214 395 D C 1.117 177.364 176.300 -0.088 0.000 1.093 395 D CA 0.529 54.474 54.000 -0.093 0.000 0.837 395 D CB 0.707 41.455 40.800 -0.086 0.000 0.948 395 D HN 0.927 nan 8.370 nan 0.000 0.507 396 G N -0.793 107.956 108.800 -0.084 0.000 2.339 396 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.209 396 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.209 396 G C 1.076 175.937 174.900 -0.064 0.000 1.015 396 G CA 0.063 45.107 45.100 -0.094 0.000 0.635 396 G HN 0.787 nan 8.290 nan 0.000 0.499 397 G N -0.408 108.361 108.800 -0.052 0.000 2.599 397 G HA2 0.351 4.310 3.960 -0.003 0.000 0.196 397 G HA3 0.351 4.310 3.960 -0.003 0.000 0.196 397 G C 0.110 174.984 174.900 -0.043 0.000 1.148 397 G CA 0.593 45.675 45.100 -0.031 0.000 0.809 397 G HN 0.456 nan 8.290 nan 0.000 0.764 398 N N 0.419 119.084 118.700 -0.058 0.000 2.269 398 N HA 0.554 5.292 4.740 -0.003 0.000 0.304 398 N C -1.311 174.152 175.510 -0.079 0.000 1.072 398 N CA -0.249 52.755 53.050 -0.076 0.000 0.802 398 N CB 3.004 41.454 38.487 -0.061 0.000 1.348 398 N HN -0.138 nan 8.380 nan 0.000 0.484 399 V N 2.222 122.069 119.914 -0.111 0.000 2.417 399 V HA 0.342 4.460 4.120 -0.003 0.000 0.291 399 V C -0.164 175.886 176.094 -0.073 0.000 1.024 399 V CA -0.883 61.362 62.300 -0.092 0.000 0.861 399 V CB 1.240 32.974 31.823 -0.149 0.000 0.985 399 V HN 0.537 nan 8.190 nan 0.000 0.436 400 N N 3.292 121.980 118.700 -0.019 0.000 2.430 400 N HA 0.517 5.255 4.740 -0.003 0.000 0.292 400 N C -0.865 174.619 175.510 -0.042 0.000 1.051 400 N CA -0.356 52.657 53.050 -0.061 0.000 0.917 400 N CB 2.548 41.029 38.487 -0.011 0.000 1.164 400 N HN 0.369 nan 8.380 nan 0.000 0.484 401 V N 3.041 122.868 119.914 -0.145 0.000 2.370 401 V HA 0.359 4.477 4.120 -0.003 0.000 0.283 401 V C -0.934 175.061 176.094 -0.166 0.000 1.023 401 V CA -0.592 61.682 62.300 -0.044 0.000 0.857 401 V CB 0.034 31.881 31.823 0.040 0.000 0.985 401 V HN 0.503 nan 8.190 nan 0.000 0.443 402 Y N 1.702 122.022 120.300 0.034 0.000 2.393 402 Y HA 0.461 5.011 4.550 -0.000 0.000 0.341 402 Y C 0.156 176.058 175.900 0.002 0.000 0.988 402 Y CA -1.074 57.039 58.100 0.022 0.000 1.078 402 Y CB 1.579 40.045 38.460 0.011 0.000 1.203 402 Y HN 0.648 nan 8.280 nan 0.000 0.453 403 D N 3.898 124.393 120.400 0.157 0.000 2.325 403 D HA 0.143 4.782 4.640 -0.003 0.000 0.251 403 D C 0.186 176.525 176.300 0.064 0.000 1.196 403 D CA -0.133 53.917 54.000 0.084 0.000 0.866 403 D CB 0.514 41.355 40.800 0.067 0.000 1.101 403 D HN 0.588 nan 8.370 nan 0.000 0.476 404 I N 1.092 121.652 120.570 -0.017 0.000 3.736 404 I HA 0.193 4.361 4.170 -0.003 0.000 0.338 404 I C 1.048 177.076 176.117 -0.148 0.000 1.558 404 I CA -0.477 60.779 61.300 -0.074 0.000 1.147 404 I CB 0.142 38.015 38.000 -0.212 0.000 1.275 404 I HN 0.193 nan 8.210 nan 0.000 0.454 405 S N -0.571 115.080 115.700 -0.082 0.000 2.453 405 S HA 0.070 4.538 4.470 -0.003 0.000 0.231 405 S C 0.974 175.537 174.600 -0.062 0.000 1.005 405 S CA 0.400 58.551 58.200 -0.081 0.000 0.949 405 S CB -0.216 62.973 63.200 -0.017 0.000 0.774 405 S HN 0.564 nan 8.310 nan 0.000 0.510 406 Q N 0.624 120.404 119.800 -0.033 0.000 2.297 406 Q HA 0.449 4.787 4.340 -0.003 0.000 0.269 406 Q C -2.148 173.845 176.000 -0.011 0.000 1.051 406 Q CA -2.394 53.398 55.803 -0.018 0.000 0.869 406 Q CB 0.875 29.613 28.738 -0.001 0.000 1.346 406 Q HN 0.005 nan 8.270 nan 0.000 0.457 407 P HA -0.149 nan 4.420 nan 0.000 0.215 407 P C -0.179 177.121 177.300 0.001 0.000 1.153 407 P CA 1.221 64.308 63.100 -0.023 0.000 0.853 407 P CB 0.360 32.032 31.700 -0.047 0.000 0.788 408 E N 0.449 120.654 120.200 0.007 0.000 2.152 408 E HA 0.165 4.513 4.350 -0.003 0.000 0.285 408 E C -2.213 174.428 176.600 0.067 0.000 1.043 408 E CA -2.636 53.781 56.400 0.028 0.000 0.839 408 E CB 0.320 30.030 29.700 0.018 0.000 1.069 408 E HN 0.055 nan 8.360 nan 0.000 0.399 409 P HA 0.057 nan 4.420 nan 0.000 0.271 409 P C -1.248 176.175 177.300 0.206 0.000 1.218 409 P CA 0.068 63.249 63.100 0.136 0.000 0.780 409 P CB 0.563 32.297 31.700 0.057 0.000 0.901 410 K N 1.849 122.387 120.400 0.231 0.000 2.358 410 K HA 0.361 4.679 4.320 -0.003 0.000 0.260 410 K C -0.705 176.001 176.600 0.177 0.000 0.956 410 K CA -1.081 55.319 56.287 0.188 0.000 0.834 410 K CB 1.405 33.963 32.500 0.096 0.000 1.102 410 K HN 0.292 nan 8.250 nan 0.000 0.431 411 L N 5.113 126.376 121.223 0.067 0.000 2.433 411 L HA 0.064 4.403 4.340 -0.003 0.000 0.275 411 L C 0.438 177.210 176.870 -0.162 0.000 1.128 411 L CA 0.555 55.215 54.840 -0.299 0.000 0.875 411 L CB 0.072 41.957 42.059 -0.290 0.000 1.171 411 L HN 0.741 nan 8.230 nan 0.000 0.463 412 L N 4.965 126.086 121.223 -0.169 0.000 2.200 412 L HA 0.253 4.591 4.340 -0.003 0.000 0.200 412 L C 0.820 177.646 176.870 -0.074 0.000 1.072 412 L CA 0.279 55.078 54.840 -0.068 0.000 0.787 412 L CB -0.304 41.751 42.059 -0.005 0.000 0.957 412 L HN 0.756 nan 8.230 nan 0.000 0.459 413 R N -1.501 118.932 120.500 -0.111 0.000 2.728 413 R HA 0.450 4.788 4.340 -0.003 0.000 0.274 413 R C -1.540 174.693 176.300 -0.112 0.000 1.032 413 R CA -0.699 55.351 56.100 -0.083 0.000 0.866 413 R CB 1.240 31.520 30.300 -0.034 0.000 1.263 413 R HN -0.314 nan 8.270 nan 0.000 0.475 414 T N 2.048 116.549 114.554 -0.087 0.000 2.824 414 T HA 0.481 4.829 4.350 -0.003 0.000 0.282 414 T C -0.092 174.560 174.700 -0.080 0.000 0.993 414 T CA -0.644 61.403 62.100 -0.088 0.000 0.967 414 T CB 1.005 69.827 68.868 -0.076 0.000 0.960 414 T HN 0.380 nan 8.240 nan 0.000 0.441 415 I N 3.382 123.887 120.570 -0.109 0.000 2.291 415 I HA 0.235 4.404 4.170 -0.003 0.000 0.290 415 I C 0.608 176.634 176.117 -0.151 0.000 1.050 415 I CA -0.505 60.703 61.300 -0.153 0.000 1.245 415 I CB 0.632 38.465 38.000 -0.278 0.000 1.405 415 I HN 0.523 nan 8.210 nan 0.000 0.478 416 E N 4.700 124.843 120.200 -0.095 0.000 2.331 416 E HA 0.346 4.694 4.350 -0.003 0.000 0.272 416 E C 0.843 177.409 176.600 -0.058 0.000 1.036 416 E CA -0.201 56.158 56.400 -0.068 0.000 0.864 416 E CB 1.138 30.814 29.700 -0.040 0.000 1.035 416 E HN 0.871 nan 8.360 nan 0.000 0.408 417 G N 2.256 111.031 108.800 -0.042 0.000 2.221 417 G HA2 -0.334 3.625 3.960 -0.003 0.000 0.265 417 G HA3 -0.334 3.625 3.960 -0.003 0.000 0.265 417 G C 0.805 175.728 174.900 0.038 0.000 1.041 417 G CA 0.294 45.394 45.100 -0.000 0.000 0.807 417 G HN 0.639 nan 8.290 nan 0.000 0.502 418 A N -1.368 121.426 122.820 -0.044 0.000 2.067 418 A HA 0.654 4.973 4.320 -0.003 0.000 0.219 418 A C 1.546 179.311 177.584 0.302 0.000 1.158 418 A CA 2.168 54.187 52.037 -0.030 0.000 0.661 418 A CB 0.031 18.817 19.000 -0.357 0.000 0.801 418 A HN 2.398 nan 8.150 nan 0.000 0.452 419 A N -1.884 121.049 122.820 0.188 0.000 2.610 419 A HA 0.609 4.928 4.320 -0.003 0.000 0.291 419 A C 0.086 177.732 177.584 0.104 0.000 1.086 419 A CA -0.089 52.075 52.037 0.210 0.000 0.677 419 A CB 0.217 19.280 19.000 0.104 0.000 1.278 419 A HN 0.084 nan 8.150 nan 0.000 0.414 420 E N -0.284 119.971 120.200 0.091 0.000 2.190 420 E HA 0.331 4.679 4.350 -0.003 0.000 0.191 420 E C 0.489 177.094 176.600 0.007 0.000 0.978 420 E CA 0.978 57.408 56.400 0.049 0.000 0.839 420 E CB 0.397 30.137 29.700 0.066 0.000 0.787 420 E HN 0.888 nan 8.360 nan 0.000 0.473 421 A N 1.226 124.038 122.820 -0.014 0.000 3.277 421 A HA 0.265 4.584 4.320 -0.003 0.000 0.281 421 A C -0.784 176.737 177.584 -0.106 0.000 1.179 421 A CA -0.433 51.567 52.037 -0.061 0.000 0.879 421 A CB 0.917 19.899 19.000 -0.030 0.000 1.374 421 A HN -0.005 nan 8.150 nan 0.000 0.590 422 S N 0.989 116.623 115.700 -0.110 0.000 2.473 422 S HA 0.688 5.156 4.470 -0.003 0.000 0.307 422 S C 0.208 174.709 174.600 -0.164 0.000 1.094 422 S CA -0.479 57.644 58.200 -0.129 0.000 1.070 422 S CB 0.680 63.833 63.200 -0.078 0.000 1.019 422 S HN 0.567 nan 8.310 nan 0.000 0.480 423 L N 3.982 125.075 121.223 -0.216 0.000 2.910 423 L HA 0.454 4.792 4.340 -0.003 0.000 0.252 423 L C 0.356 177.143 176.870 -0.139 0.000 1.195 423 L CA 0.029 54.725 54.840 -0.240 0.000 1.003 423 L CB 0.266 42.041 42.059 -0.473 0.000 1.328 423 L HN 0.634 nan 8.230 nan 0.000 0.540 424 Q N 0.866 120.608 119.800 -0.098 0.000 2.281 424 Q HA 0.429 4.767 4.340 -0.003 0.000 0.263 424 Q C -2.055 173.932 176.000 -0.021 0.000 0.989 424 Q CA -0.153 55.625 55.803 -0.041 0.000 0.852 424 Q CB 3.557 32.269 28.738 -0.043 0.000 1.337 424 Q HN -0.065 nan 8.270 nan 0.000 0.418 425 V N 3.687 123.597 119.914 -0.005 0.000 2.735 425 V HA 0.627 4.746 4.120 -0.003 0.000 0.310 425 V C -1.620 174.463 176.094 -0.018 0.000 1.061 425 V CA -0.134 62.153 62.300 -0.022 0.000 0.913 425 V CB 2.355 34.134 31.823 -0.074 0.000 1.005 425 V HN 0.912 nan 8.190 nan 0.000 0.428 426 Q N 4.158 123.961 119.800 0.006 0.000 2.359 426 Q HA 0.504 4.842 4.340 -0.003 0.000 0.274 426 Q C -1.658 174.386 176.000 0.074 0.000 1.074 426 Q CA -0.496 55.341 55.803 0.056 0.000 0.810 426 Q CB 3.045 31.846 28.738 0.104 0.000 1.342 426 Q HN 0.706 nan 8.270 nan 0.000 0.427 427 F N 0.975 121.006 119.950 0.136 0.000 2.418 427 F HA 0.096 4.621 4.527 -0.004 0.000 0.341 427 F C 1.050 177.003 175.800 0.255 0.000 1.120 427 F CA -0.189 57.913 58.000 0.170 0.000 1.232 427 F CB 0.570 39.612 39.000 0.071 0.000 1.175 427 F HN 0.438 nan 8.300 nan 0.000 0.569 428 H N 4.603 123.979 119.070 0.510 0.000 2.964 428 H HA 0.063 4.618 4.556 -0.003 0.000 0.328 428 H C -2.133 173.342 175.328 0.244 0.000 1.030 428 H CA -1.315 54.969 56.048 0.394 0.000 1.445 428 H CB 0.791 30.785 29.762 0.386 0.000 1.449 428 H HN 0.226 nan 8.280 nan 0.000 0.581 429 P HA -0.009 nan 4.420 nan 0.000 0.268 429 P C -0.373 177.059 177.300 0.219 0.000 1.205 429 P CA 0.016 63.202 63.100 0.143 0.000 0.771 429 P CB 0.938 32.657 31.700 0.033 0.000 0.858 430 V N 0.000 119.989 119.914 0.125 0.000 2.409 430 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 430 V CA 0.000 62.359 62.300 0.099 0.000 1.235 430 V CB 0.000 31.873 31.823 0.083 0.000 1.184 430 V HN 0.000 nan 8.190 nan 0.000 0.556