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 2ojy_1_B DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVGG T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.304 176.300 0.007 0.000 0.893 73 R CA 0.000 56.103 56.100 0.005 0.000 0.921 73 R CB 0.000 30.302 30.300 0.003 0.000 0.687 74 E N 0.796 121.000 120.200 0.008 0.000 2.299 74 E HA 0.557 4.909 4.350 0.003 0.000 0.265 74 E C -1.451 175.157 176.600 0.014 0.000 0.911 74 E CA -1.053 55.353 56.400 0.010 0.000 0.789 74 E CB 3.357 33.062 29.700 0.007 0.000 1.246 74 E HN -0.062 nan 8.360 nan 0.000 0.427 75 V N 2.116 122.042 119.914 0.020 0.000 2.686 75 V HA 0.205 4.326 4.120 0.003 0.000 0.306 75 V C -0.925 175.191 176.094 0.036 0.000 1.065 75 V CA -0.899 61.417 62.300 0.026 0.000 0.894 75 V CB 1.771 33.610 31.823 0.027 0.000 1.004 75 V HN 0.509 nan 8.190 nan 0.000 0.424 76 L N 5.546 126.791 121.223 0.037 0.000 2.360 76 L HA 0.650 4.992 4.340 0.003 0.000 0.276 76 L C 0.479 177.393 176.870 0.073 0.000 1.121 76 L CA 0.981 55.851 54.840 0.050 0.000 0.845 76 L CB 0.938 43.021 42.059 0.040 0.000 1.143 76 L HN 0.968 nan 8.230 nan 0.000 0.452 77 T N 1.829 116.459 114.554 0.127 0.000 2.907 77 T HA 0.917 5.269 4.350 0.003 0.000 0.292 77 T C 0.041 174.865 174.700 0.206 0.000 1.043 77 T CA -0.266 61.926 62.100 0.152 0.000 1.003 77 T CB 1.638 70.626 68.868 0.201 0.000 1.084 77 T HN 0.758 nan 8.240 nan 0.000 0.483 78 G N -1.193 107.646 108.800 0.064 0.000 3.107 78 G HA2 0.611 4.573 3.960 0.003 0.000 0.232 78 G HA3 0.611 4.573 3.960 0.003 0.000 0.232 78 G C 0.784 175.538 174.900 -0.243 0.000 1.339 78 G CA -0.537 44.589 45.100 0.042 0.000 1.033 78 G HN 1.955 nan 8.290 nan 0.000 0.567 79 G N -1.564 107.150 108.800 -0.143 0.000 2.143 79 G HA2 -0.220 3.741 3.960 0.003 0.000 0.249 79 G HA3 -0.220 3.741 3.960 0.003 0.000 0.249 79 G C 0.339 175.106 174.900 -0.222 0.000 0.981 79 G CA 0.516 45.505 45.100 -0.184 0.000 0.665 79 G HN 0.791 nan 8.290 nan 0.000 0.528 80 H N 0.473 119.559 119.070 0.028 0.000 2.505 80 H HA 0.574 5.131 4.556 0.002 0.000 0.351 80 H C 0.417 175.759 175.328 0.024 0.000 1.151 80 H CA 0.465 56.525 56.048 0.021 0.000 1.339 80 H CB 1.461 31.233 29.762 0.016 0.000 1.483 80 H HN 0.210 nan 8.280 nan 0.000 0.558 81 S N 0.566 116.354 115.700 0.147 0.000 2.672 81 S HA 0.186 4.658 4.470 0.003 0.000 0.276 81 S C 0.281 174.918 174.600 0.061 0.000 1.207 81 S CA -0.878 57.373 58.200 0.085 0.000 1.002 81 S CB 1.504 64.738 63.200 0.057 0.000 0.998 81 S HN 0.288 nan 8.310 nan 0.000 0.542 82 V N 2.938 122.871 119.914 0.032 0.000 2.694 82 V HA -0.015 4.106 4.120 0.003 0.000 0.306 82 V C 1.634 177.712 176.094 -0.026 0.000 1.054 82 V CA 0.690 62.982 62.300 -0.012 0.000 1.161 82 V CB 0.979 32.785 31.823 -0.027 0.000 0.916 82 V HN 1.137 nan 8.190 nan 0.000 0.490 83 S N 3.337 119.009 115.700 -0.047 0.000 2.406 83 S HA 0.101 4.572 4.470 0.003 0.000 0.228 83 S C 0.839 175.408 174.600 -0.052 0.000 1.020 83 S CA 0.480 58.653 58.200 -0.046 0.000 0.965 83 S CB -0.017 63.149 63.200 -0.056 0.000 0.798 83 S HN 1.079 nan 8.310 nan 0.000 0.488 84 A N 2.997 125.775 122.820 -0.069 0.000 2.312 84 A HA 0.734 5.055 4.320 0.003 0.000 0.328 84 A C -2.523 175.016 177.584 -0.075 0.000 1.158 84 A CA -2.241 49.752 52.037 -0.075 0.000 0.821 84 A CB 0.471 19.415 19.000 -0.092 0.000 1.170 84 A HN 0.311 nan 8.150 nan 0.000 0.490 85 P HA 0.075 nan 4.420 nan 0.000 0.272 85 P C 0.251 177.490 177.300 -0.102 0.000 1.230 85 P CA -0.025 63.033 63.100 -0.070 0.000 0.788 85 P CB 0.595 32.266 31.700 -0.048 0.000 0.949 86 Q N 0.823 120.531 119.800 -0.154 0.000 2.152 86 Q HA -0.214 4.128 4.340 0.003 0.000 0.206 86 Q C 1.757 177.678 176.000 -0.132 0.000 0.985 86 Q CA 1.705 57.312 55.803 -0.327 0.000 0.863 86 Q CB -0.158 28.299 28.738 -0.467 0.000 0.904 86 Q HN 0.623 nan 8.270 nan 0.000 0.422 87 E N 0.271 120.464 120.200 -0.012 0.000 2.472 87 E HA -0.146 4.205 4.350 0.003 0.000 0.200 87 E C 0.607 177.323 176.600 0.194 0.000 1.046 87 E CA 0.788 57.255 56.400 0.112 0.000 0.871 87 E CB -0.108 29.643 29.700 0.084 0.000 0.806 87 E HN 0.297 nan 8.360 nan 0.000 0.533 88 N N 0.589 119.330 118.700 0.068 0.000 2.353 88 N HA 0.062 4.804 4.740 0.003 0.000 0.185 88 N C -0.070 175.507 175.510 0.110 0.000 1.098 88 N CA 0.114 53.147 53.050 -0.029 0.000 0.872 88 N CB 0.318 38.718 38.487 -0.145 0.000 0.970 88 N HN 0.144 nan 8.380 nan 0.000 0.467 89 R N 0.722 121.309 120.500 0.145 0.000 2.428 89 R HA 0.537 4.879 4.340 0.003 0.000 0.294 89 R C 0.066 176.390 176.300 0.039 0.000 1.000 89 R CA -0.491 55.616 56.100 0.012 0.000 0.960 89 R CB 1.510 31.730 30.300 -0.133 0.000 1.076 89 R HN 0.116 nan 8.270 nan 0.000 0.475 90 I N -1.715 118.737 120.570 -0.197 0.000 3.042 90 I HA 0.513 4.684 4.170 0.003 0.000 0.310 90 I C -1.417 174.408 176.117 -0.488 0.000 1.117 90 I CA -1.319 59.816 61.300 -0.275 0.000 1.003 90 I CB 2.117 39.963 38.000 -0.256 0.000 1.228 90 I HN 0.445 nan 8.210 nan 0.000 0.443 91 Y N 2.990 123.297 120.300 0.011 0.000 2.326 91 Y HA 0.592 5.143 4.550 0.002 0.000 0.329 91 Y C -0.529 175.378 175.900 0.012 0.000 0.973 91 Y CA -0.939 57.178 58.100 0.029 0.000 1.162 91 Y CB 2.163 40.628 38.460 0.008 0.000 1.147 91 Y HN 0.277 nan 8.280 nan 0.000 0.456 92 V N 5.107 125.120 119.914 0.165 0.000 2.350 92 V HA 0.239 4.360 4.120 0.003 0.000 0.276 92 V C -0.047 176.067 176.094 0.033 0.000 1.028 92 V CA -0.738 61.617 62.300 0.091 0.000 0.860 92 V CB 1.180 33.082 31.823 0.131 0.000 0.990 92 V HN 0.711 nan 8.190 nan 0.000 0.453 93 M N 4.863 124.449 119.600 -0.024 0.000 2.201 93 M HA 0.336 4.818 4.480 0.003 0.000 0.345 93 M C -0.367 175.848 176.300 -0.142 0.000 1.352 93 M CA -0.181 55.066 55.300 -0.088 0.000 1.218 93 M CB 0.045 32.586 32.600 -0.098 0.000 1.512 93 M HN 0.590 nan 8.290 nan 0.000 0.447 94 D N 2.279 122.556 120.400 -0.204 0.000 2.380 94 D HA 0.159 4.801 4.640 0.003 0.000 0.230 94 D C 0.806 177.009 176.300 -0.161 0.000 1.154 94 D CA 0.166 54.043 54.000 -0.204 0.000 0.859 94 D CB 1.031 41.628 40.800 -0.338 0.000 1.045 94 D HN 0.746 nan 8.370 nan 0.000 0.495 95 S N 2.073 117.696 115.700 -0.129 0.000 2.447 95 S HA -0.116 4.356 4.470 0.003 0.000 0.233 95 S C 1.114 175.686 174.600 -0.046 0.000 1.006 95 S CA 0.270 58.409 58.200 -0.101 0.000 0.957 95 S CB -0.441 62.716 63.200 -0.072 0.000 0.773 95 S HN 0.471 nan 8.310 nan 0.000 0.507 96 V N 1.936 121.839 119.914 -0.019 0.000 5.726 96 V HA -0.243 3.879 4.120 0.003 0.000 0.260 96 V C 0.846 176.963 176.094 0.039 0.000 0.657 96 V CA 1.004 63.321 62.300 0.028 0.000 0.584 96 V CB -2.863 28.984 31.823 0.040 0.000 0.241 96 V HN 0.611 nan 8.190 nan 0.000 0.652 97 F N 0.939 120.828 119.950 -0.103 0.000 2.192 97 F HA -0.199 4.321 4.527 -0.011 0.000 0.301 97 F C 2.080 177.805 175.800 -0.125 0.000 1.079 97 F CA 2.404 60.336 58.000 -0.113 0.000 1.303 97 F CB 0.065 38.996 39.000 -0.115 0.000 1.024 97 F HN 0.349 nan 8.300 nan 0.000 0.494 98 M N -1.051 118.476 119.600 -0.122 0.000 2.358 98 M HA -0.138 4.344 4.480 0.003 0.000 0.264 98 M C 0.122 175.952 176.300 -0.783 0.000 1.064 98 M CA 1.487 56.551 55.300 -0.394 0.000 1.093 98 M CB -0.915 31.480 32.600 -0.341 0.000 1.401 98 M HN 0.131 nan 8.290 nan 0.000 0.440 99 H N -0.611 118.416 119.070 -0.072 0.000 2.597 99 H HA 0.179 4.738 4.556 0.004 0.000 0.225 99 H C 0.613 175.911 175.328 -0.050 0.000 1.422 99 H CA -0.425 55.593 56.048 -0.050 0.000 1.335 99 H CB 0.198 29.949 29.762 -0.018 0.000 1.783 99 H HN 0.089 nan 8.280 nan 0.000 0.513 100 L N 1.972 123.168 121.223 -0.045 0.000 2.456 100 L HA -0.069 4.273 4.340 0.003 0.000 0.224 100 L C 2.146 179.017 176.870 0.002 0.000 1.148 100 L CA 1.728 56.501 54.840 -0.112 0.000 0.825 100 L CB -0.339 41.545 42.059 -0.293 0.000 0.937 100 L HN 0.409 nan 8.230 nan 0.000 0.450 101 T N -4.325 110.333 114.554 0.173 0.000 3.160 101 T HA -0.052 4.300 4.350 0.003 0.000 0.257 101 T C 1.193 175.960 174.700 0.112 0.000 1.147 101 T CA 0.647 62.886 62.100 0.231 0.000 1.064 101 T CB -0.263 68.724 68.868 0.197 0.000 0.949 101 T HN 0.496 nan 8.240 nan 0.000 0.526 102 E N 1.947 122.191 120.200 0.073 0.000 3.157 102 E HA 0.224 4.575 4.350 0.003 0.000 0.203 102 E C -0.089 176.521 176.600 0.016 0.000 0.982 102 E CA -0.369 56.060 56.400 0.050 0.000 1.217 102 E CB 0.454 30.186 29.700 0.054 0.000 1.123 102 E HN 0.620 nan 8.360 nan 0.000 0.457 103 S N 1.241 116.925 115.700 -0.028 0.000 2.569 103 S HA 0.233 4.704 4.470 0.003 0.000 0.274 103 S C 0.217 174.771 174.600 -0.076 0.000 1.353 103 S CA -0.436 57.719 58.200 -0.075 0.000 1.023 103 S CB 1.056 64.179 63.200 -0.128 0.000 0.876 103 S HN 0.393 nan 8.310 nan 0.000 0.540 104 R N -0.337 120.088 120.500 -0.125 0.000 2.716 104 R HA 0.489 4.830 4.340 0.003 0.000 0.271 104 R C -2.175 174.009 176.300 -0.193 0.000 1.028 104 R CA -0.912 55.111 56.100 -0.127 0.000 0.883 104 R CB 0.455 30.727 30.300 -0.045 0.000 1.250 104 R HN 0.490 nan 8.270 nan 0.000 0.465 105 V N 1.810 121.651 119.914 -0.122 0.000 2.407 105 V HA 0.377 4.499 4.120 0.003 0.000 0.278 105 V C 0.049 176.195 176.094 0.087 0.000 1.037 105 V CA -0.555 61.715 62.300 -0.051 0.000 0.900 105 V CB 0.765 32.576 31.823 -0.020 0.000 0.983 105 V HN 0.643 nan 8.190 nan 0.000 0.459 106 H N 2.521 121.670 119.070 0.131 0.000 2.488 106 H HA 0.545 5.104 4.556 0.004 0.000 0.322 106 H C -0.646 174.696 175.328 0.023 0.000 1.078 106 H CA -0.873 55.267 56.048 0.153 0.000 1.260 106 H CB 1.910 31.925 29.762 0.422 0.000 1.425 106 H HN 0.472 nan 8.280 nan 0.000 0.471 107 V N 4.972 124.780 119.914 -0.176 0.000 2.394 107 V HA 0.171 4.293 4.120 0.003 0.000 0.282 107 V C -0.629 175.177 176.094 -0.480 0.000 1.031 107 V CA -0.472 61.635 62.300 -0.322 0.000 0.881 107 V CB 0.207 31.837 31.823 -0.323 0.000 0.982 107 V HN 0.653 nan 8.190 nan 0.000 0.451 108 Y N 1.514 121.657 120.300 -0.263 0.000 2.570 108 Y HA 0.451 5.003 4.550 0.002 0.000 0.345 108 Y C 0.105 175.920 175.900 -0.141 0.000 1.014 108 Y CA -0.884 57.124 58.100 -0.153 0.000 1.063 108 Y CB 1.844 40.277 38.460 -0.045 0.000 1.272 108 Y HN 0.563 nan 8.280 nan 0.000 0.477 109 D N 1.325 121.768 120.400 0.072 0.000 2.313 109 D HA 0.018 4.660 4.640 0.003 0.000 0.239 109 D C 0.227 176.545 176.300 0.030 0.000 1.142 109 D CA -0.276 53.718 54.000 -0.009 0.000 0.847 109 D CB 0.698 41.457 40.800 -0.067 0.000 1.082 109 D HN 0.613 nan 8.370 nan 0.000 0.480 110 Y N 1.687 122.004 120.300 0.028 0.000 2.561 110 Y HA -0.016 4.535 4.550 0.003 0.000 0.291 110 Y C 1.899 177.818 175.900 0.031 0.000 1.141 110 Y CA 1.100 59.210 58.100 0.017 0.000 1.303 110 Y CB -0.563 37.908 38.460 0.018 0.000 1.015 110 Y HN 0.286 nan 8.280 nan 0.000 0.547 111 T N -1.826 112.410 114.554 -0.530 0.000 3.043 111 T HA -0.038 4.313 4.350 0.003 0.000 0.263 111 T C 0.994 175.613 174.700 -0.135 0.000 1.094 111 T CA 0.951 62.826 62.100 -0.375 0.000 1.127 111 T CB -0.411 68.203 68.868 -0.423 0.000 0.905 111 T HN 0.606 nan 8.240 nan 0.000 0.490 112 N N -0.348 118.299 118.700 -0.089 0.000 2.036 112 N HA 0.233 4.975 4.740 0.003 0.000 0.228 112 N C 1.276 176.796 175.510 0.017 0.000 1.368 112 N CA 0.332 53.363 53.050 -0.031 0.000 0.846 112 N CB -0.018 38.446 38.487 -0.040 0.000 1.145 112 N HN 0.500 nan 8.380 nan 0.000 0.502 113 G N 0.879 109.711 108.800 0.054 0.000 2.148 113 G HA2 -0.368 3.593 3.960 0.003 0.000 0.254 113 G HA3 -0.368 3.593 3.960 0.003 0.000 0.254 113 G C -0.169 174.891 174.900 0.268 0.000 0.981 113 G CA 0.530 45.705 45.100 0.125 0.000 0.670 113 G HN 0.687 nan 8.290 nan 0.000 0.528 114 K N -0.067 120.436 120.400 0.172 0.000 2.368 114 K HA 0.475 4.797 4.320 0.003 0.000 0.282 114 K C -0.008 176.624 176.600 0.053 0.000 1.035 114 K CA -0.864 55.494 56.287 0.119 0.000 0.973 114 K CB 0.111 32.622 32.500 0.018 0.000 0.957 114 K HN 0.093 nan 8.250 nan 0.000 0.474 115 F N 6.054 125.855 119.950 -0.248 0.000 2.472 115 F HA 0.140 4.668 4.527 0.001 0.000 0.364 115 F C 0.237 175.816 175.800 -0.369 0.000 1.090 115 F CA -0.117 57.483 58.000 -0.667 0.000 1.188 115 F CB 0.445 39.102 39.000 -0.572 0.000 1.105 115 F HN 0.537 nan 8.300 nan 0.000 0.536 116 L N 5.056 125.751 121.223 -0.880 0.000 2.575 116 L HA 0.475 4.817 4.340 0.003 0.000 0.228 116 L C 1.017 177.541 176.870 -0.578 0.000 1.075 116 L CA 0.408 54.923 54.840 -0.542 0.000 0.867 116 L CB -0.191 41.640 42.059 -0.379 0.000 1.097 116 L HN 0.856 nan 8.230 nan 0.000 0.485 117 G N 0.447 108.626 108.800 -1.036 0.000 2.343 117 G HA2 0.382 4.344 3.960 0.003 0.000 0.289 117 G HA3 0.382 4.344 3.960 0.003 0.000 0.289 117 G C -1.562 173.011 174.900 -0.545 0.000 1.295 117 G CA -0.307 44.439 45.100 -0.591 0.000 0.869 117 G HN -0.037 nan 8.290 nan 0.000 0.522 118 M N -1.813 117.713 119.600 -0.124 0.000 2.643 118 M HA 0.762 5.243 4.480 0.003 0.000 0.276 118 M C -1.798 174.496 176.300 -0.009 0.000 1.200 118 M CA -1.074 54.247 55.300 0.036 0.000 0.863 118 M CB 2.149 34.928 32.600 0.299 0.000 1.711 118 M HN 0.706 nan 8.290 nan 0.000 0.492 119 V N 1.932 121.787 119.914 -0.098 0.000 2.483 119 V HA 0.590 4.712 4.120 0.003 0.000 0.297 119 V C -2.353 173.568 176.094 -0.288 0.000 1.027 119 V CA -1.350 60.713 62.300 -0.394 0.000 0.855 119 V CB 1.836 33.226 31.823 -0.722 0.000 0.995 119 V HN 0.718 nan 8.190 nan 0.000 0.424 120 P HA 0.234 nan 4.420 nan 0.000 0.276 120 P C 0.212 177.484 177.300 -0.047 0.000 1.230 120 P CA 0.061 63.141 63.100 -0.033 0.000 0.776 120 P CB 1.037 32.800 31.700 0.105 0.000 0.888 121 T N -0.836 113.692 114.554 -0.042 0.000 3.460 121 T HA 0.538 4.890 4.350 0.003 0.000 0.304 121 T C 0.716 175.362 174.700 -0.089 0.000 0.991 121 T CA 0.285 62.350 62.100 -0.058 0.000 0.975 121 T CB -0.475 68.333 68.868 -0.100 0.000 1.196 121 T HN 0.577 nan 8.240 nan 0.000 0.490 122 A N 1.903 124.690 122.820 -0.055 0.000 5.481 122 A HA -0.186 4.136 4.320 0.003 0.000 0.318 122 A C 0.003 177.576 177.584 -0.020 0.000 1.837 122 A CA 0.960 52.950 52.037 -0.079 0.000 0.717 122 A CB -1.739 17.035 19.000 -0.376 0.000 1.349 122 A HN 1.170 nan 8.150 nan 0.000 0.388 123 F N 2.420 122.269 119.950 -0.168 0.000 2.438 123 F HA 0.488 5.008 4.527 -0.011 0.000 0.360 123 F C 0.954 176.723 175.800 -0.052 0.000 1.118 123 F CA 0.462 58.413 58.000 -0.081 0.000 1.164 123 F CB -0.193 38.779 39.000 -0.047 0.000 1.131 123 F HN 0.964 nan 8.300 nan 0.000 0.527 124 N N 3.689 121.996 118.700 -0.654 0.000 2.696 124 N HA -0.185 4.556 4.740 0.003 0.000 0.256 124 N C -0.061 175.352 175.510 -0.162 0.000 1.031 124 N CA 0.734 53.480 53.050 -0.506 0.000 0.730 124 N CB -0.960 37.068 38.487 -0.765 0.000 0.894 124 N HN 0.996 nan 8.380 nan 0.000 0.544 125 G N 0.611 109.328 108.800 -0.138 0.000 2.554 125 G HA2 0.219 4.181 3.960 0.003 0.000 0.238 125 G HA3 0.219 4.181 3.960 0.003 0.000 0.238 125 G C -0.387 174.491 174.900 -0.036 0.000 1.259 125 G CA -0.164 44.893 45.100 -0.072 0.000 0.843 125 G HN 0.617 nan 8.290 nan 0.000 0.582 126 H N -1.033 117.911 119.070 -0.210 0.000 2.731 126 H HA 0.640 5.195 4.556 -0.001 0.000 0.368 126 H C -0.901 174.377 175.328 -0.082 0.000 1.168 126 H CA -0.665 55.283 56.048 -0.166 0.000 1.181 126 H CB 2.602 32.197 29.762 -0.278 0.000 1.743 126 H HN 0.428 nan 8.280 nan 0.000 0.547 127 V N 1.784 121.850 119.914 0.253 0.000 3.012 127 V HA 0.335 4.457 4.120 0.003 0.000 0.307 127 V C -1.653 174.638 176.094 0.327 0.000 1.166 127 V CA -0.409 62.068 62.300 0.295 0.000 0.974 127 V CB 2.443 34.296 31.823 0.050 0.000 1.040 127 V HN 0.998 nan 8.190 nan 0.000 0.428 128 Q N 3.542 123.463 119.800 0.202 0.000 2.534 128 Q HA 0.772 5.114 4.340 0.003 0.000 0.290 128 Q C -2.155 173.706 176.000 -0.231 0.000 0.991 128 Q CA -0.930 54.849 55.803 -0.040 0.000 0.783 128 Q CB 2.361 31.028 28.738 -0.118 0.000 1.470 128 Q HN 0.507 nan 8.270 nan 0.000 0.406 129 V N 1.818 121.533 119.914 -0.331 0.000 2.532 129 V HA 0.385 4.507 4.120 0.003 0.000 0.295 129 V C 0.264 176.079 176.094 -0.466 0.000 1.041 129 V CA -0.416 61.587 62.300 -0.496 0.000 0.926 129 V CB 1.472 32.959 31.823 -0.559 0.000 0.992 129 V HN 0.914 nan 8.190 nan 0.000 0.457 130 S N 3.424 118.726 115.700 -0.663 0.000 2.558 130 S HA 0.016 4.487 4.470 0.003 0.000 0.288 130 S C 0.997 175.473 174.600 -0.206 0.000 1.318 130 S CA -0.240 57.682 58.200 -0.464 0.000 1.056 130 S CB 0.202 63.127 63.200 -0.459 0.000 0.853 130 S HN 0.700 nan 8.310 nan 0.000 0.505 131 N N 2.284 120.935 118.700 -0.082 0.000 2.205 131 N HA -0.134 4.607 4.740 0.003 0.000 0.186 131 N C 1.079 176.569 175.510 -0.034 0.000 1.015 131 N CA 1.622 54.646 53.050 -0.044 0.000 0.862 131 N CB -0.575 37.909 38.487 -0.005 0.000 0.986 131 N HN 0.948 nan 8.380 nan 0.000 0.429 132 D N -1.082 119.300 120.400 -0.030 0.000 2.349 132 D HA 0.091 4.732 4.640 0.003 0.000 0.224 132 D C 1.200 177.509 176.300 0.015 0.000 1.029 132 D CA 0.636 54.635 54.000 -0.001 0.000 0.879 132 D CB -0.508 40.296 40.800 0.007 0.000 0.906 132 D HN 0.214 nan 8.370 nan 0.000 0.528 133 G N 0.643 109.425 108.800 -0.030 0.000 2.168 133 G HA2 -0.398 3.563 3.960 0.003 0.000 0.263 133 G HA3 -0.398 3.563 3.960 0.003 0.000 0.263 133 G C 1.092 176.078 174.900 0.143 0.000 0.977 133 G CA 0.652 45.775 45.100 0.038 0.000 0.659 133 G HN 0.477 nan 8.290 nan 0.000 0.533 134 K N -0.809 119.612 120.400 0.035 0.000 2.262 134 K HA 0.113 4.434 4.320 0.003 0.000 0.200 134 K C 0.807 177.423 176.600 0.027 0.000 1.049 134 K CA 0.672 56.991 56.287 0.054 0.000 0.979 134 K CB 0.116 32.635 32.500 0.031 0.000 0.773 134 K HN 0.180 nan 8.250 nan 0.000 0.474 135 K N 0.796 121.145 120.400 -0.086 0.000 2.435 135 K HA 0.438 4.760 4.320 0.003 0.000 0.251 135 K C -0.571 175.844 176.600 -0.308 0.000 0.954 135 K CA -0.596 55.622 56.287 -0.116 0.000 0.820 135 K CB 2.190 34.639 32.500 -0.084 0.000 1.292 135 K HN -0.087 nan 8.250 nan 0.000 0.436 136 I N 2.126 122.608 120.570 -0.147 0.000 2.377 136 I HA 0.332 4.504 4.170 0.003 0.000 0.293 136 I C -0.581 175.537 176.117 0.002 0.000 0.987 136 I CA -0.876 60.292 61.300 -0.220 0.000 1.185 136 I CB 0.825 38.735 38.000 -0.151 0.000 1.341 136 I HN 0.370 nan 8.210 nan 0.000 0.455 137 Y N 3.722 124.075 120.300 0.087 0.000 2.341 137 Y HA 0.477 5.028 4.550 0.002 0.000 0.337 137 Y C 0.696 176.804 175.900 0.347 0.000 1.014 137 Y CA -0.954 57.290 58.100 0.240 0.000 1.111 137 Y CB 1.979 40.547 38.460 0.179 0.000 1.194 137 Y HN 0.511 nan 8.280 nan 0.000 0.462 138 T N 1.190 116.043 114.554 0.500 0.000 2.930 138 T HA 0.697 5.049 4.350 0.003 0.000 0.290 138 T C -0.785 173.970 174.700 0.091 0.000 1.052 138 T CA -1.007 61.249 62.100 0.260 0.000 1.017 138 T CB 2.185 71.116 68.868 0.104 0.000 1.137 138 T HN 0.711 nan 8.240 nan 0.000 0.511 139 M N 1.967 121.400 119.600 -0.278 0.000 2.326 139 M HA 0.601 5.082 4.480 0.003 0.000 0.292 139 M C -1.177 175.000 176.300 -0.205 0.000 1.081 139 M CA -0.155 54.919 55.300 -0.375 0.000 0.919 139 M CB 2.003 34.004 32.600 -0.998 0.000 1.634 139 M HN 1.051 nan 8.290 nan 0.000 0.451 140 T N 1.465 115.953 114.554 -0.110 0.000 2.711 140 T HA 0.647 4.998 4.350 0.003 0.000 0.302 140 T C -1.609 173.025 174.700 -0.109 0.000 1.373 140 T CA -0.309 61.718 62.100 -0.121 0.000 1.000 140 T CB 2.177 70.923 68.868 -0.203 0.000 1.483 140 T HN 0.697 nan 8.240 nan 0.000 0.499 141 T N 1.948 116.419 114.554 -0.138 0.000 2.881 141 T HA 0.687 5.039 4.350 0.003 0.000 0.290 141 T C -1.658 172.893 174.700 -0.247 0.000 1.000 141 T CA -0.270 61.770 62.100 -0.099 0.000 0.978 141 T CB 0.636 69.532 68.868 0.048 0.000 0.997 141 T HN 0.441 nan 8.240 nan 0.000 0.443 142 Y N 1.392 121.647 120.300 -0.075 0.000 2.549 142 Y HA 0.574 5.128 4.550 0.005 0.000 0.339 142 Y C 0.796 176.538 175.900 -0.263 0.000 1.053 142 Y CA -0.996 57.067 58.100 -0.062 0.000 1.105 142 Y CB 1.551 39.988 38.460 -0.039 0.000 1.258 142 Y HN 0.567 nan 8.280 nan 0.000 0.478 143 H N 0.280 119.434 119.070 0.141 0.000 2.768 143 H HA 0.197 4.752 4.556 -0.001 0.000 0.371 143 H C 0.026 175.388 175.328 0.057 0.000 1.151 143 H CA -0.602 55.481 56.048 0.059 0.000 1.165 143 H CB 2.203 31.960 29.762 -0.008 0.000 1.722 143 H HN 0.813 nan 8.280 nan 0.000 0.543 144 E N 0.873 121.157 120.200 0.140 0.000 2.147 144 E HA -0.172 4.179 4.350 0.003 0.000 0.199 144 E C 0.567 177.208 176.600 0.067 0.000 1.005 144 E CA 1.131 57.574 56.400 0.072 0.000 0.810 144 E CB 0.328 30.055 29.700 0.046 0.000 0.736 144 E HN 0.217 nan 8.360 nan 0.000 0.460 145 R N -0.580 119.966 120.500 0.077 0.000 2.659 145 R HA 0.274 4.615 4.340 0.003 0.000 0.418 145 R C 0.783 177.104 176.300 0.035 0.000 1.076 145 R CA -0.145 55.980 56.100 0.043 0.000 1.093 145 R CB 0.117 30.428 30.300 0.017 0.000 1.400 145 R HN 0.210 nan 8.270 nan 0.000 0.583 146 I N -0.699 119.922 120.570 0.084 0.000 4.701 146 I HA -0.473 3.699 4.170 0.003 0.000 0.046 146 I C 1.353 177.409 176.117 -0.102 0.000 0.626 146 I CA 2.523 63.857 61.300 0.057 0.000 0.723 146 I CB -1.407 36.615 38.000 0.037 0.000 0.675 146 I HN 0.244 nan 8.210 nan 0.000 0.157 147 T N 0.258 114.736 114.554 -0.127 0.000 3.086 147 T HA 0.345 4.697 4.350 0.003 0.000 0.250 147 T C 0.384 174.955 174.700 -0.215 0.000 1.074 147 T CA 0.290 62.264 62.100 -0.211 0.000 0.988 147 T CB -0.030 68.761 68.868 -0.129 0.000 0.988 147 T HN 0.749 nan 8.240 nan 0.000 0.530 148 R N -0.749 119.659 120.500 -0.154 0.000 2.766 148 R HA 0.657 4.998 4.340 0.003 0.000 0.270 148 R C -0.117 176.174 176.300 -0.014 0.000 1.035 148 R CA -0.546 55.493 56.100 -0.102 0.000 0.911 148 R CB 0.453 30.718 30.300 -0.057 0.000 1.243 148 R HN 0.387 nan 8.270 nan 0.000 0.460 149 G N 0.903 109.716 108.800 0.021 0.000 2.710 149 G HA2 -0.184 3.778 3.960 0.003 0.000 0.668 149 G HA3 -0.184 3.778 3.960 0.003 0.000 0.668 149 G C -1.230 173.752 174.900 0.136 0.000 1.320 149 G CA -0.200 44.939 45.100 0.065 0.000 0.860 149 G HN 0.773 nan 8.290 nan 0.000 0.538 150 K N 0.062 120.517 120.400 0.092 0.000 2.382 150 K HA 0.335 4.657 4.320 0.003 0.000 0.275 150 K C 0.911 177.537 176.600 0.043 0.000 1.009 150 K CA -0.313 56.017 56.287 0.071 0.000 0.970 150 K CB 0.405 32.920 32.500 0.024 0.000 0.934 150 K HN 0.673 nan 8.250 nan 0.000 0.479 151 R N 1.744 122.224 120.500 -0.033 0.000 2.390 151 R HA 0.129 4.470 4.340 0.003 0.000 0.291 151 R C -1.131 175.065 176.300 -0.173 0.000 1.070 151 R CA -0.112 55.799 56.100 -0.315 0.000 1.014 151 R CB 0.858 31.014 30.300 -0.240 0.000 1.007 151 R HN 0.490 nan 8.270 nan 0.000 0.466 152 S N 3.366 118.966 115.700 -0.167 0.000 2.774 152 S HA 0.196 4.668 4.470 0.003 0.000 0.297 152 S C -1.612 172.992 174.600 0.007 0.000 1.143 152 S CA -0.895 57.282 58.200 -0.038 0.000 1.090 152 S CB 1.350 64.561 63.200 0.018 0.000 1.019 152 S HN 0.572 nan 8.310 nan 0.000 0.482 153 D N 2.729 123.114 120.400 -0.024 0.000 2.264 153 D HA 0.504 5.146 4.640 0.003 0.000 0.250 153 D C 0.054 176.371 176.300 0.029 0.000 1.113 153 D CA -0.101 53.892 54.000 -0.011 0.000 0.871 153 D CB 1.474 42.244 40.800 -0.050 0.000 1.167 153 D HN 0.375 nan 8.370 nan 0.000 0.447 154 V N -0.536 119.423 119.914 0.075 0.000 3.078 154 V HA 0.691 4.812 4.120 0.003 0.000 0.311 154 V C -0.553 175.609 176.094 0.113 0.000 1.138 154 V CA -0.910 61.464 62.300 0.123 0.000 1.007 154 V CB 1.923 33.881 31.823 0.224 0.000 1.045 154 V HN 0.178 nan 8.190 nan 0.000 0.432 155 V N 2.095 122.102 119.914 0.155 0.000 2.472 155 V HA 0.560 4.681 4.120 0.003 0.000 0.290 155 V C -0.031 176.233 176.094 0.283 0.000 1.037 155 V CA -0.281 62.145 62.300 0.210 0.000 0.908 155 V CB 1.460 33.416 31.823 0.221 0.000 0.985 155 V HN 1.049 nan 8.190 nan 0.000 0.454 156 E N 2.602 123.041 120.200 0.397 0.000 2.212 156 E HA 0.587 4.938 4.350 0.003 0.000 0.268 156 E C -1.485 175.438 176.600 0.538 0.000 0.902 156 E CA -0.731 55.981 56.400 0.520 0.000 0.779 156 E CB 2.653 32.841 29.700 0.813 0.000 1.172 156 E HN 0.411 nan 8.360 nan 0.000 0.409 157 V N 2.726 122.834 119.914 0.324 0.000 2.370 157 V HA 0.310 4.431 4.120 0.003 0.000 0.283 157 V C -0.987 175.205 176.094 0.163 0.000 1.023 157 V CA -0.713 61.785 62.300 0.330 0.000 0.857 157 V CB 0.252 32.176 31.823 0.170 0.000 0.985 157 V HN 0.590 nan 8.190 nan 0.000 0.443 158 W N 1.855 123.222 121.300 0.112 0.000 2.606 158 W HA 0.479 5.140 4.660 0.002 0.000 0.332 158 W C 0.003 176.543 176.519 0.034 0.000 1.052 158 W CA -0.900 56.492 57.345 0.079 0.000 1.223 158 W CB 1.080 30.617 29.460 0.129 0.000 1.383 158 W HN 0.563 nan 8.180 nan 0.000 0.524 159 D N 1.260 121.790 120.400 0.217 0.000 2.383 159 D HA 0.312 4.954 4.640 0.003 0.000 0.252 159 D C 1.106 177.526 176.300 0.201 0.000 1.166 159 D CA 0.458 54.548 54.000 0.151 0.000 0.879 159 D CB 1.513 42.369 40.800 0.093 0.000 1.164 159 D HN 0.425 nan 8.370 nan 0.000 0.462 160 A N 3.849 126.768 122.820 0.163 0.000 1.902 160 A HA -0.175 4.146 4.320 0.003 0.000 0.217 160 A C 1.710 179.410 177.584 0.193 0.000 1.181 160 A CA 1.362 53.525 52.037 0.211 0.000 0.623 160 A CB -0.234 18.943 19.000 0.295 0.000 0.818 160 A HN 0.667 nan 8.150 nan 0.000 0.443 161 D N -0.691 119.789 120.400 0.134 0.000 2.213 161 D HA -0.014 4.627 4.640 0.003 0.000 0.205 161 D C 1.610 177.967 176.300 0.094 0.000 0.961 161 D CA 0.850 54.904 54.000 0.090 0.000 0.853 161 D CB -0.036 40.798 40.800 0.057 0.000 0.967 161 D HN 0.225 nan 8.370 nan 0.000 0.496 162 K N 0.274 120.741 120.400 0.111 0.000 2.361 162 K HA 0.195 4.517 4.320 0.003 0.000 0.194 162 K C 0.629 177.333 176.600 0.173 0.000 1.032 162 K CA -0.188 56.168 56.287 0.114 0.000 1.048 162 K CB 0.721 33.272 32.500 0.085 0.000 0.842 162 K HN 0.151 nan 8.250 nan 0.000 0.526 163 L N 2.570 123.932 121.223 0.232 0.000 3.739 163 L HA -0.222 4.119 4.340 0.003 0.000 0.442 163 L C -0.228 176.973 176.870 0.551 0.000 1.241 163 L CA 0.815 55.870 54.840 0.358 0.000 0.819 163 L CB -2.299 39.897 42.059 0.229 0.000 1.679 163 L HN 0.222 nan 8.230 nan 0.000 0.889 164 T N -3.215 111.598 114.554 0.431 0.000 2.887 164 T HA 0.584 4.936 4.350 0.003 0.000 0.288 164 T C -0.439 174.108 174.700 -0.255 0.000 1.021 164 T CA -0.798 61.403 62.100 0.169 0.000 1.000 164 T CB 2.306 71.207 68.868 0.055 0.000 1.034 164 T HN 0.141 nan 8.240 nan 0.000 0.467 165 F N 1.691 120.998 119.950 -1.072 0.000 2.529 165 F HA 0.330 4.858 4.527 0.002 0.000 0.365 165 F C 1.022 176.481 175.800 -0.568 0.000 1.102 165 F CA -0.203 56.980 58.000 -1.361 0.000 1.271 165 F CB 0.675 38.969 39.000 -1.176 0.000 1.120 165 F HN 0.855 nan 8.300 nan 0.000 0.579 166 E N 2.871 122.282 120.200 -1.315 0.000 2.354 166 E HA 0.143 4.495 4.350 0.003 0.000 0.203 166 E C -0.444 175.499 176.600 -1.096 0.000 0.841 166 E CA -0.129 55.725 56.400 -0.909 0.000 1.046 166 E CB 0.621 30.072 29.700 -0.415 0.000 1.040 166 E HN 0.476 nan 8.360 nan 0.000 0.504 167 K N 1.020 120.709 120.400 -1.185 0.000 2.557 167 K HA 0.190 4.512 4.320 0.003 0.000 0.261 167 K C -1.901 174.608 176.600 -0.152 0.000 0.932 167 K CA -0.383 55.587 56.287 -0.529 0.000 0.829 167 K CB 2.321 34.687 32.500 -0.224 0.000 1.358 167 K HN -0.091 nan 8.250 nan 0.000 0.430 168 E N 4.802 125.104 120.200 0.170 0.000 2.179 168 E HA 0.391 4.743 4.350 0.003 0.000 0.275 168 E C -1.115 175.574 176.600 0.148 0.000 0.945 168 E CA -0.682 55.888 56.400 0.284 0.000 0.792 168 E CB 1.056 30.946 29.700 0.316 0.000 1.125 168 E HN 0.462 nan 8.360 nan 0.000 0.397 169 I N 3.314 123.971 120.570 0.144 0.000 2.389 169 I HA 0.193 4.364 4.170 0.003 0.000 0.288 169 I C -0.342 175.837 176.117 0.103 0.000 0.999 169 I CA -0.738 60.627 61.300 0.108 0.000 1.129 169 I CB 1.971 40.032 38.000 0.102 0.000 1.288 169 I HN 0.420 nan 8.210 nan 0.000 0.444 170 S N 7.047 122.792 115.700 0.074 0.000 2.528 170 S HA 0.516 4.988 4.470 0.003 0.000 0.277 170 S C -0.092 174.497 174.600 -0.018 0.000 1.297 170 S CA -0.454 57.766 58.200 0.032 0.000 1.052 170 S CB 0.586 63.794 63.200 0.014 0.000 0.917 170 S HN 0.328 nan 8.310 nan 0.000 0.492 171 L N 4.046 125.218 121.223 -0.086 0.000 2.313 171 L HA 0.589 4.931 4.340 0.003 0.000 0.268 171 L C -2.065 174.618 176.870 -0.311 0.000 1.010 171 L CA -2.572 52.103 54.840 -0.275 0.000 0.814 171 L CB 1.046 43.003 42.059 -0.170 0.000 1.304 171 L HN 0.375 nan 8.230 nan 0.000 0.441 172 P HA 0.147 nan 4.420 nan 0.000 0.274 172 P C -2.544 174.657 177.300 -0.165 0.000 1.231 172 P CA -1.586 61.346 63.100 -0.280 0.000 0.790 172 P CB 0.069 31.589 31.700 -0.300 0.000 0.951 173 P HA 0.066 nan 4.420 nan 0.000 0.232 173 P C 0.138 177.422 177.300 -0.026 0.000 1.738 173 P CA 0.356 63.422 63.100 -0.058 0.000 0.948 173 P CB -0.664 31.011 31.700 -0.041 0.000 1.943 174 K N -0.037 120.345 120.400 -0.030 0.000 2.625 174 K HA 0.157 4.479 4.320 0.003 0.000 0.190 174 K C 0.264 176.876 176.600 0.020 0.000 1.174 174 K CA -0.726 55.568 56.287 0.011 0.000 1.103 174 K CB 0.089 32.602 32.500 0.022 0.000 0.900 174 K HN -0.050 nan 8.250 nan 0.000 0.540 175 R N 0.670 121.164 120.500 -0.010 0.000 2.698 175 R HA 0.149 4.490 4.340 0.003 0.000 0.266 175 R C 0.026 176.326 176.300 -0.001 0.000 1.026 175 R CA -0.447 55.639 56.100 -0.024 0.000 1.102 175 R CB 0.301 30.560 30.300 -0.068 0.000 0.978 175 R HN 0.039 nan 8.270 nan 0.000 0.436 176 V N 2.860 122.756 119.914 -0.030 0.000 2.572 176 V HA 0.074 4.195 4.120 0.003 0.000 0.291 176 V C -0.431 175.681 176.094 0.030 0.000 1.039 176 V CA 0.190 62.526 62.300 0.061 0.000 1.055 176 V CB 0.566 32.424 31.823 0.058 0.000 0.969 176 V HN 0.853 nan 8.190 nan 0.000 0.482 177 Q N 5.266 125.158 119.800 0.152 0.000 2.347 177 Q HA 0.729 5.071 4.340 0.003 0.000 0.262 177 Q C 0.079 176.229 176.000 0.250 0.000 0.980 177 Q CA 0.103 56.024 55.803 0.195 0.000 0.867 177 Q CB 1.801 30.706 28.738 0.279 0.000 1.242 177 Q HN 1.105 nan 8.270 nan 0.000 0.453 178 G N 1.266 110.238 108.800 0.287 0.000 2.322 178 G HA2 0.244 4.206 3.960 0.003 0.000 0.295 178 G HA3 0.244 4.206 3.960 0.003 0.000 0.295 178 G C -1.275 173.808 174.900 0.306 0.000 1.369 178 G CA -1.074 44.215 45.100 0.316 0.000 0.821 178 G HN 0.432 nan 8.290 nan 0.000 0.536 179 L N 0.437 121.799 121.223 0.232 0.000 2.482 179 L HA 0.177 4.519 4.340 0.003 0.000 0.273 179 L C 0.607 177.512 176.870 0.058 0.000 1.228 179 L CA -0.514 54.348 54.840 0.036 0.000 0.827 179 L CB 0.314 42.315 42.059 -0.097 0.000 1.099 179 L HN 0.445 nan 8.230 nan 0.000 0.494 180 N N 1.380 119.957 118.700 -0.206 0.000 3.303 180 N HA 0.096 4.838 4.740 0.003 0.000 0.304 180 N C -0.824 174.655 175.510 -0.051 0.000 1.302 180 N CA 0.024 52.929 53.050 -0.241 0.000 1.213 180 N CB -0.114 38.159 38.487 -0.356 0.000 1.481 180 N HN 0.348 nan 8.380 nan 0.000 0.546 181 Y N 0.549 120.950 120.300 0.168 0.000 2.497 181 Y HA -0.042 4.506 4.550 -0.004 0.000 0.334 181 Y C 1.769 177.775 175.900 0.177 0.000 1.199 181 Y CA -0.204 58.016 58.100 0.200 0.000 1.425 181 Y CB 0.732 39.345 38.460 0.254 0.000 1.291 181 Y HN 0.177 nan 8.280 nan 0.000 0.562 182 D N 2.442 123.022 120.400 0.301 0.000 2.149 182 D HA -0.152 4.489 4.640 0.003 0.000 0.198 182 D C 2.106 178.523 176.300 0.194 0.000 0.990 182 D CA 1.654 55.781 54.000 0.212 0.000 0.839 182 D CB -0.416 40.483 40.800 0.165 0.000 0.948 182 D HN 0.895 nan 8.370 nan 0.000 0.460 183 G N -0.130 108.783 108.800 0.189 0.000 2.776 183 G HA2 -0.064 3.898 3.960 0.003 0.000 0.209 183 G HA3 -0.064 3.898 3.960 0.003 0.000 0.209 183 G C 1.398 176.294 174.900 -0.008 0.000 1.145 183 G CA -0.028 45.119 45.100 0.079 0.000 0.791 183 G HN 0.267 nan 8.290 nan 0.000 0.530 184 L N -1.290 119.983 121.223 0.083 0.000 2.529 184 L HA 0.409 4.751 4.340 0.003 0.000 0.223 184 L C 0.004 176.941 176.870 0.111 0.000 1.113 184 L CA 0.008 54.841 54.840 -0.012 0.000 0.861 184 L CB 0.372 42.471 42.059 0.067 0.000 1.012 184 L HN 0.158 nan 8.230 nan 0.000 0.461 185 F N 1.047 120.989 119.950 -0.013 0.000 3.287 185 F HA 0.455 4.984 4.527 0.004 0.000 0.379 185 F C -0.499 175.313 175.800 0.019 0.000 1.268 185 F CA -0.763 57.236 58.000 -0.000 0.000 1.220 185 F CB 0.377 39.424 39.000 0.079 0.000 1.687 185 F HN -0.239 nan 8.300 nan 0.000 0.648 186 R N 2.813 123.161 120.500 -0.253 0.000 3.003 186 R HA 0.621 4.962 4.340 0.003 0.000 0.251 186 R C -1.121 175.018 176.300 -0.267 0.000 1.265 186 R CA -0.806 55.158 56.100 -0.226 0.000 1.026 186 R CB 2.060 32.279 30.300 -0.135 0.000 1.307 186 R HN 0.703 nan 8.270 nan 0.000 0.475 187 Q N -0.841 118.867 119.800 -0.153 0.000 2.511 187 Q HA 0.418 4.760 4.340 0.003 0.000 0.289 187 Q C -0.909 175.079 176.000 -0.020 0.000 1.021 187 Q CA -0.909 54.840 55.803 -0.091 0.000 0.785 187 Q CB 1.653 30.368 28.738 -0.037 0.000 1.472 187 Q HN 0.614 nan 8.270 nan 0.000 0.411 188 T N -1.076 113.507 114.554 0.049 0.000 2.856 188 T HA 0.095 4.447 4.350 0.003 0.000 0.306 188 T C 0.997 175.742 174.700 0.076 0.000 1.062 188 T CA 0.415 62.579 62.100 0.108 0.000 1.083 188 T CB 0.732 69.726 68.868 0.209 0.000 0.984 188 T HN 0.620 nan 8.240 nan 0.000 0.542 189 T N 1.524 116.126 114.554 0.080 0.000 2.720 189 T HA -0.147 4.205 4.350 0.003 0.000 0.268 189 T C 1.579 176.310 174.700 0.051 0.000 1.037 189 T CA 1.782 63.919 62.100 0.062 0.000 1.144 189 T CB -0.597 68.312 68.868 0.068 0.000 0.864 189 T HN 0.944 nan 8.240 nan 0.000 0.444 190 D N 0.708 121.143 120.400 0.059 0.000 2.378 190 D HA 0.124 4.765 4.640 0.003 0.000 0.227 190 D C 1.574 177.881 176.300 0.011 0.000 1.012 190 D CA 0.831 54.853 54.000 0.037 0.000 0.905 190 D CB -0.922 39.904 40.800 0.043 0.000 0.895 190 D HN 0.487 nan 8.370 nan 0.000 0.532 191 G N 0.640 109.452 108.800 0.020 0.000 2.189 191 G HA2 -0.370 3.592 3.960 0.003 0.000 0.267 191 G HA3 -0.370 3.592 3.960 0.003 0.000 0.267 191 G C 1.238 176.104 174.900 -0.056 0.000 0.975 191 G CA 0.600 45.707 45.100 0.011 0.000 0.644 191 G HN 0.334 nan 8.290 nan 0.000 0.537 192 K N -0.678 119.632 120.400 -0.149 0.000 2.228 192 K HA 0.259 4.581 4.320 0.003 0.000 0.202 192 K C 0.574 176.736 176.600 -0.731 0.000 1.051 192 K CA 0.638 56.650 56.287 -0.458 0.000 0.960 192 K CB -0.003 32.130 32.500 -0.611 0.000 0.743 192 K HN 0.475 nan 8.250 nan 0.000 0.458 193 F N 0.072 119.996 119.950 -0.043 0.000 2.520 193 F HA 0.420 4.948 4.527 0.002 0.000 0.322 193 F C 0.316 176.040 175.800 -0.127 0.000 1.103 193 F CA -1.075 56.877 58.000 -0.080 0.000 0.926 193 F CB 1.418 40.386 39.000 -0.053 0.000 1.154 193 F HN -0.317 nan 8.300 nan 0.000 0.453 194 I N 3.300 123.871 120.570 0.002 0.000 2.472 194 I HA 0.402 4.573 4.170 0.003 0.000 0.290 194 I C -0.786 175.279 176.117 -0.086 0.000 1.016 194 I CA -0.653 60.573 61.300 -0.122 0.000 1.348 194 I CB 1.267 39.143 38.000 -0.205 0.000 1.417 194 I HN 0.224 nan 8.210 nan 0.000 0.521 195 V N 7.174 126.982 119.914 -0.177 0.000 2.482 195 V HA 0.455 4.576 4.120 0.003 0.000 0.295 195 V C -0.500 175.479 176.094 -0.191 0.000 1.026 195 V CA -0.612 61.522 62.300 -0.275 0.000 0.856 195 V CB 1.410 32.888 31.823 -0.575 0.000 1.001 195 V HN 0.533 nan 8.190 nan 0.000 0.424 196 L N 2.117 123.285 121.223 -0.090 0.000 2.371 196 L HA 0.904 5.245 4.340 0.003 0.000 0.262 196 L C -0.636 176.191 176.870 -0.072 0.000 1.006 196 L CA -0.957 53.893 54.840 0.018 0.000 0.818 196 L CB 1.895 44.075 42.059 0.202 0.000 1.354 196 L HN 0.452 nan 8.230 nan 0.000 0.415 197 Q N 1.834 121.548 119.800 -0.142 0.000 2.267 197 Q HA 0.472 4.813 4.340 0.003 0.000 0.255 197 Q C -1.190 174.745 176.000 -0.107 0.000 0.923 197 Q CA 0.309 55.970 55.803 -0.237 0.000 0.925 197 Q CB 0.846 29.230 28.738 -0.590 0.000 1.195 197 Q HN 0.739 nan 8.270 nan 0.000 0.417 198 N N 1.690 120.384 118.700 -0.010 0.000 2.417 198 N HA 0.801 5.542 4.740 0.003 0.000 0.300 198 N C -1.606 174.002 175.510 0.163 0.000 1.102 198 N CA -0.412 52.680 53.050 0.069 0.000 0.886 198 N CB 2.006 40.547 38.487 0.090 0.000 1.203 198 N HN 0.598 nan 8.380 nan 0.000 0.496 199 A N -0.003 122.924 122.820 0.178 0.000 2.456 199 A HA 0.430 4.752 4.320 0.003 0.000 0.288 199 A C 0.159 177.824 177.584 0.134 0.000 1.042 199 A CA -0.572 51.597 52.037 0.220 0.000 0.738 199 A CB 0.531 19.735 19.000 0.339 0.000 1.266 199 A HN 0.603 nan 8.150 nan 0.000 0.407 200 S N 1.918 117.679 115.700 0.103 0.000 2.559 200 S HA 0.190 4.662 4.470 0.003 0.000 0.226 200 S C -0.442 174.191 174.600 0.055 0.000 1.000 200 S CA 0.483 58.725 58.200 0.070 0.000 0.948 200 S CB -0.464 62.771 63.200 0.058 0.000 0.870 200 S HN 0.617 nan 8.310 nan 0.000 0.497 201 P HA 0.388 nan 4.420 nan 0.000 0.241 201 P C 0.437 177.778 177.300 0.067 0.000 1.191 201 P CA 0.133 63.268 63.100 0.058 0.000 0.771 201 P CB -0.297 31.420 31.700 0.028 0.000 0.929 202 A N 1.341 124.198 122.820 0.062 0.000 2.540 202 A HA 0.335 4.657 4.320 0.003 0.000 0.239 202 A C 0.748 178.398 177.584 0.110 0.000 1.061 202 A CA 0.299 52.377 52.037 0.069 0.000 0.758 202 A CB -0.294 18.739 19.000 0.055 0.000 0.991 202 A HN 0.398 nan 8.150 nan 0.000 0.502 203 T N 0.236 114.871 114.554 0.136 0.000 2.907 203 T HA 0.700 5.052 4.350 0.003 0.000 0.284 203 T C -0.028 174.757 174.700 0.142 0.000 1.004 203 T CA 0.141 62.359 62.100 0.198 0.000 1.063 203 T CB 1.012 70.075 68.868 0.324 0.000 0.992 203 T HN 1.796 nan 8.240 nan 0.000 0.483 204 S N 1.940 117.719 115.700 0.131 0.000 2.596 204 S HA 0.663 5.135 4.470 0.003 0.000 0.270 204 S C -1.123 173.523 174.600 0.077 0.000 1.155 204 S CA -1.150 57.111 58.200 0.101 0.000 0.827 204 S CB 0.810 64.069 63.200 0.098 0.000 1.130 204 S HN 0.802 nan 8.310 nan 0.000 0.467 205 I N 1.424 122.033 120.570 0.065 0.000 2.359 205 I HA 0.572 4.743 4.170 0.003 0.000 0.294 205 I C 0.829 176.964 176.117 0.031 0.000 0.987 205 I CA -0.589 60.724 61.300 0.020 0.000 1.225 205 I CB 1.619 39.631 38.000 0.019 0.000 1.366 205 I HN 0.923 nan 8.210 nan 0.000 0.466 206 G N 6.863 115.687 108.800 0.041 0.000 2.367 206 G HA2 0.624 4.586 3.960 0.003 0.000 0.314 206 G HA3 0.624 4.586 3.960 0.003 0.000 0.314 206 G C -0.636 174.202 174.900 -0.103 0.000 1.130 206 G CA -0.345 44.802 45.100 0.079 0.000 0.864 206 G HN 0.332 nan 8.290 nan 0.000 0.486 207 I N 2.052 122.420 120.570 -0.338 0.000 2.418 207 I HA 0.318 4.490 4.170 0.003 0.000 0.287 207 I C -0.357 175.605 176.117 -0.258 0.000 1.008 207 I CA -0.960 60.184 61.300 -0.260 0.000 1.104 207 I CB 1.387 39.211 38.000 -0.294 0.000 1.264 207 I HN 0.053 nan 8.210 nan 0.000 0.438 208 V N 5.079 124.984 119.914 -0.015 0.000 2.495 208 V HA 0.306 4.428 4.120 0.003 0.000 0.298 208 V C -0.150 176.043 176.094 0.164 0.000 1.031 208 V CA -0.658 61.684 62.300 0.071 0.000 0.871 208 V CB 2.265 34.146 31.823 0.096 0.000 0.988 208 V HN 0.637 nan 8.190 nan 0.000 0.432 209 D N 3.939 124.434 120.400 0.158 0.000 2.380 209 D HA 0.209 4.850 4.640 0.003 0.000 0.230 209 D C 0.864 177.130 176.300 -0.057 0.000 1.154 209 D CA -0.082 53.979 54.000 0.102 0.000 0.859 209 D CB 1.924 42.826 40.800 0.170 0.000 1.045 209 D HN 0.234 nan 8.370 nan 0.000 0.495 210 V N 4.513 124.325 119.914 -0.171 0.000 2.295 210 V HA -0.229 3.893 4.120 0.003 0.000 0.246 210 V C 2.518 178.550 176.094 -0.104 0.000 1.049 210 V CA 2.072 64.275 62.300 -0.163 0.000 1.024 210 V CB -0.793 30.902 31.823 -0.212 0.000 0.648 210 V HN 0.687 nan 8.190 nan 0.000 0.447 211 A N 0.036 122.782 122.820 -0.122 0.000 1.865 211 A HA -0.262 4.060 4.320 0.003 0.000 0.217 211 A C 2.288 179.843 177.584 -0.048 0.000 1.191 211 A CA 2.183 54.172 52.037 -0.080 0.000 0.623 211 A CB -0.462 18.480 19.000 -0.097 0.000 0.826 211 A HN 0.556 nan 8.150 nan 0.000 0.444 212 K N -1.794 118.582 120.400 -0.039 0.000 2.288 212 K HA 0.148 4.469 4.320 0.003 0.000 0.201 212 K C 1.045 177.646 176.600 0.002 0.000 1.048 212 K CA 0.525 56.807 56.287 -0.008 0.000 0.956 212 K CB -0.193 32.316 32.500 0.015 0.000 0.746 212 K HN 0.755 nan 8.250 nan 0.000 0.461 213 G N 2.607 111.406 108.800 -0.002 0.000 2.225 213 G HA2 -0.192 3.770 3.960 0.003 0.000 0.264 213 G HA3 -0.192 3.770 3.960 0.003 0.000 0.264 213 G C -0.882 174.046 174.900 0.047 0.000 1.060 213 G CA 0.226 45.334 45.100 0.013 0.000 0.833 213 G HN 0.245 nan 8.290 nan 0.000 0.498 214 D N -1.441 118.997 120.400 0.063 0.000 2.575 214 D HA 0.479 5.121 4.640 0.003 0.000 0.236 214 D C -0.398 175.991 176.300 0.148 0.000 1.075 214 D CA -0.616 53.445 54.000 0.102 0.000 0.860 214 D CB 1.101 41.951 40.800 0.083 0.000 1.475 214 D HN 0.109 nan 8.370 nan 0.000 0.474 215 Y N 1.679 122.004 120.300 0.042 0.000 2.336 215 Y HA 0.208 4.759 4.550 0.002 0.000 0.335 215 Y C 0.735 176.659 175.900 0.041 0.000 1.046 215 Y CA 0.042 58.167 58.100 0.042 0.000 1.198 215 Y CB 0.620 39.100 38.460 0.033 0.000 1.182 215 Y HN 0.141 nan 8.280 nan 0.000 0.502 216 V N 4.559 124.285 119.914 -0.312 0.000 2.320 216 V HA 0.011 4.132 4.120 0.003 0.000 0.219 216 V C 0.145 176.081 176.094 -0.263 0.000 1.055 216 V CA 1.223 63.393 62.300 -0.217 0.000 1.054 216 V CB -0.331 31.362 31.823 -0.216 0.000 0.671 216 V HN 0.859 nan 8.190 nan 0.000 0.474 217 E N -0.904 119.058 120.200 -0.397 0.000 2.447 217 E HA 0.274 4.625 4.350 0.003 0.000 0.279 217 E C -1.997 174.488 176.600 -0.191 0.000 1.053 217 E CA -0.883 55.402 56.400 -0.191 0.000 0.840 217 E CB 1.153 30.826 29.700 -0.046 0.000 1.409 217 E HN 0.197 nan 8.360 nan 0.000 0.461 218 D N 0.617 121.040 120.400 0.038 0.000 2.389 218 D HA 0.193 4.834 4.640 0.003 0.000 0.247 218 D C -0.343 175.971 176.300 0.022 0.000 1.128 218 D CA -0.179 53.868 54.000 0.080 0.000 0.884 218 D CB 1.516 42.390 40.800 0.124 0.000 1.194 218 D HN 0.222 nan 8.370 nan 0.000 0.441 219 V N 3.292 123.223 119.914 0.029 0.000 2.313 219 V HA 0.024 4.146 4.120 0.003 0.000 0.252 219 V C 1.753 177.877 176.094 0.050 0.000 1.112 219 V CA -0.026 62.296 62.300 0.037 0.000 0.984 219 V CB -0.029 31.841 31.823 0.080 0.000 1.157 219 V HN 0.709 nan 8.190 nan 0.000 0.493 220 T N 0.985 115.562 114.554 0.037 0.000 2.995 220 T HA -0.099 4.253 4.350 0.003 0.000 0.269 220 T C 1.916 176.637 174.700 0.034 0.000 1.091 220 T CA 1.018 63.142 62.100 0.041 0.000 1.128 220 T CB -0.008 68.879 68.868 0.031 0.000 0.891 220 T HN 0.617 nan 8.240 nan 0.000 0.492 221 A N 1.609 124.443 122.820 0.023 0.000 2.076 221 A HA 0.348 4.669 4.320 0.003 0.000 0.220 221 A C 2.515 180.115 177.584 0.027 0.000 1.160 221 A CA 1.397 53.442 52.037 0.013 0.000 0.653 221 A CB -1.042 17.955 19.000 -0.006 0.000 0.801 221 A HN 0.763 nan 8.150 nan 0.000 0.455 222 A N -0.691 122.158 122.820 0.049 0.000 2.251 222 A HA 0.588 4.910 4.320 0.003 0.000 0.209 222 A C 1.221 178.853 177.584 0.080 0.000 1.187 222 A CA 0.542 52.621 52.037 0.070 0.000 0.823 222 A CB -0.908 18.151 19.000 0.099 0.000 0.846 222 A HN 1.022 nan 8.150 nan 0.000 0.486 223 A N -0.821 122.038 122.820 0.066 0.000 2.565 223 A HA 0.411 4.732 4.320 0.003 0.000 0.237 223 A C 1.673 179.295 177.584 0.064 0.000 1.053 223 A CA 0.726 52.805 52.037 0.070 0.000 0.755 223 A CB -0.619 18.410 19.000 0.048 0.000 0.980 223 A HN 1.978 nan 8.150 nan 0.000 0.506 224 G N 0.507 109.353 108.800 0.077 0.000 2.162 224 G HA2 -0.258 3.703 3.960 0.003 0.000 0.260 224 G HA3 -0.258 3.703 3.960 0.003 0.000 0.260 224 G C 0.352 175.301 174.900 0.082 0.000 0.976 224 G CA 0.408 45.541 45.100 0.055 0.000 0.655 224 G HN 1.235 nan 8.290 nan 0.000 0.533 225 c N -0.849 117.833 118.600 0.137 0.000 2.564 225 c HA 0.928 5.500 4.570 0.003 0.000 0.381 225 c C 0.135 174.434 174.090 0.348 0.000 1.297 225 c CA -0.897 55.538 56.329 0.177 0.000 1.846 225 c CB 1.632 44.218 42.510 0.127 0.000 2.198 225 c HN 0.521 nan 8.230 nan 0.000 0.507 226 W N 1.085 122.398 121.300 0.021 0.000 3.439 226 W HA 0.477 5.172 4.660 0.057 0.000 0.323 226 W C -0.536 176.001 176.519 0.030 0.000 1.174 226 W CA 0.240 57.597 57.345 0.019 0.000 1.224 226 W CB 1.704 31.161 29.460 -0.005 0.000 1.348 226 W HN 1.235 nan 8.180 nan 0.000 0.498 227 S N 1.829 117.232 115.700 -0.494 0.000 3.656 227 S HA -0.169 4.303 4.470 0.003 0.000 0.764 227 S C -1.858 172.662 174.600 -0.132 0.000 1.134 227 S CA -0.284 57.685 58.200 -0.385 0.000 1.138 227 S CB -1.119 61.953 63.200 -0.213 0.000 0.596 227 S HN 0.888 nan 8.310 nan 0.000 0.459 228 V N 2.100 121.952 119.914 -0.104 0.000 2.409 228 V HA 0.676 4.798 4.120 0.003 0.000 0.291 228 V C -0.128 175.980 176.094 0.023 0.000 1.020 228 V CA -0.504 61.756 62.300 -0.067 0.000 0.848 228 V CB 1.209 32.894 31.823 -0.230 0.000 0.990 228 V HN 0.774 nan 8.190 nan 0.000 0.430 229 I N 7.497 128.128 120.570 0.101 0.000 2.405 229 I HA 0.418 4.589 4.170 0.003 0.000 0.280 229 I C -2.437 173.724 176.117 0.074 0.000 1.027 229 I CA -1.846 59.519 61.300 0.107 0.000 1.161 229 I CB 1.573 39.679 38.000 0.176 0.000 1.300 229 I HN 0.423 nan 8.210 nan 0.000 0.463 230 P HA 0.115 nan 4.420 nan 0.000 0.269 230 P C -0.965 176.302 177.300 -0.056 0.000 1.215 230 P CA -0.385 62.747 63.100 0.054 0.000 0.780 230 P CB 0.437 32.166 31.700 0.047 0.000 0.898 231 Q N 3.407 123.129 119.800 -0.131 0.000 2.360 231 Q HA 0.192 4.533 4.340 0.003 0.000 0.254 231 Q C -1.724 174.321 176.000 0.074 0.000 0.975 231 Q CA -1.597 54.061 55.803 -0.242 0.000 0.912 231 Q CB 0.780 29.249 28.738 -0.447 0.000 1.212 231 Q HN 0.341 nan 8.270 nan 0.000 0.452 232 P HA -0.117 nan 4.420 nan 0.000 0.234 232 P C 0.359 177.750 177.300 0.151 0.000 1.167 232 P CA 0.851 64.045 63.100 0.156 0.000 0.763 232 P CB 0.222 32.013 31.700 0.151 0.000 0.835 233 N N -0.811 118.015 118.700 0.211 0.000 2.280 233 N HA 0.021 4.762 4.740 0.003 0.000 0.192 233 N C 0.251 175.831 175.510 0.117 0.000 1.109 233 N CA 0.121 53.264 53.050 0.154 0.000 0.855 233 N CB 0.134 38.724 38.487 0.170 0.000 0.974 233 N HN 0.072 nan 8.380 nan 0.000 0.482 234 R N 0.004 120.566 120.500 0.103 0.000 2.725 234 R HA 0.339 4.680 4.340 0.003 0.000 0.277 234 R C -1.981 174.358 176.300 0.065 0.000 0.987 234 R CA -1.569 54.573 56.100 0.070 0.000 0.901 234 R CB 2.268 32.599 30.300 0.052 0.000 1.207 234 R HN -0.094 nan 8.270 nan 0.000 0.463 235 P HA -0.096 nan 4.420 nan 0.000 0.220 235 P C -0.133 177.229 177.300 0.104 0.000 1.152 235 P CA 1.180 64.325 63.100 0.074 0.000 0.812 235 P CB 0.339 32.079 31.700 0.067 0.000 0.792 236 R N -1.613 118.947 120.500 0.099 0.000 2.583 236 R HA 0.521 4.863 4.340 0.003 0.000 0.329 236 R C -0.734 175.610 176.300 0.074 0.000 1.166 236 R CA -0.311 55.872 56.100 0.138 0.000 1.264 236 R CB -0.169 30.244 30.300 0.188 0.000 1.324 236 R HN -0.215 nan 8.270 nan 0.000 0.684 237 S N 1.300 117.028 115.700 0.047 0.000 2.536 237 S HA 0.818 5.290 4.470 0.003 0.000 0.298 237 S C -0.856 173.745 174.600 0.003 0.000 1.083 237 S CA -0.678 57.474 58.200 -0.081 0.000 0.995 237 S CB 1.205 64.334 63.200 -0.118 0.000 1.058 237 S HN 0.405 nan 8.310 nan 0.000 0.488 238 F N -0.810 119.069 119.950 -0.118 0.000 2.711 238 F HA 0.785 5.313 4.527 0.002 0.000 0.313 238 F C -1.245 174.477 175.800 -0.130 0.000 1.141 238 F CA -1.379 56.538 58.000 -0.139 0.000 0.941 238 F CB 1.000 39.946 39.000 -0.090 0.000 1.349 238 F HN 0.379 nan 8.300 nan 0.000 0.464 239 M N 1.145 120.805 119.600 0.099 0.000 2.724 239 M HA 0.677 5.159 4.480 0.003 0.000 0.310 239 M C -0.800 175.612 176.300 0.187 0.000 1.217 239 M CA -0.791 54.540 55.300 0.052 0.000 0.894 239 M CB 2.505 35.103 32.600 -0.003 0.000 1.719 239 M HN 0.847 nan 8.290 nan 0.000 0.479 240 T N 0.776 115.405 114.554 0.124 0.000 2.900 240 T HA 0.701 5.052 4.350 0.003 0.000 0.303 240 T C -1.453 173.295 174.700 0.081 0.000 1.142 240 T CA -0.625 61.546 62.100 0.118 0.000 1.007 240 T CB 1.142 70.089 68.868 0.131 0.000 1.156 240 T HN 0.525 nan 8.240 nan 0.000 0.490 241 I N 3.017 123.637 120.570 0.083 0.000 2.342 241 I HA 0.418 4.590 4.170 0.003 0.000 0.291 241 I C 0.217 176.394 176.117 0.101 0.000 1.010 241 I CA -0.559 60.782 61.300 0.068 0.000 1.308 241 I CB 0.853 38.875 38.000 0.036 0.000 1.400 241 I HN 0.591 nan 8.210 nan 0.000 0.488 242 c N 3.337 121.973 118.600 0.059 0.000 2.505 242 c HA 0.440 5.012 4.570 0.003 0.000 0.358 242 c C 1.820 175.895 174.090 -0.025 0.000 1.226 242 c CA -0.534 55.812 56.329 0.029 0.000 1.900 242 c CB 1.312 43.824 42.510 0.004 0.000 2.306 242 c HN 0.989 nan 8.230 nan 0.000 0.512 243 G N 0.466 109.244 108.800 -0.036 0.000 2.559 243 G HA2 -0.140 3.822 3.960 0.003 0.000 0.216 243 G HA3 -0.140 3.822 3.960 0.003 0.000 0.216 243 G C 0.755 175.566 174.900 -0.149 0.000 1.126 243 G CA 1.132 46.185 45.100 -0.078 0.000 0.778 243 G HN 0.927 nan 8.290 nan 0.000 0.543 244 D N -0.968 119.337 120.400 -0.157 0.000 2.340 244 D HA 0.195 4.837 4.640 0.003 0.000 0.220 244 D C 1.701 177.794 176.300 -0.344 0.000 1.039 244 D CA 0.422 54.302 54.000 -0.200 0.000 0.866 244 D CB -0.510 40.209 40.800 -0.135 0.000 0.913 244 D HN 0.367 nan 8.370 nan 0.000 0.523 245 G N -0.927 107.574 108.800 -0.499 0.000 2.143 245 G HA2 -0.129 3.832 3.960 0.003 0.000 0.249 245 G HA3 -0.129 3.832 3.960 0.003 0.000 0.249 245 G C 0.544 175.104 174.900 -0.567 0.000 0.981 245 G CA 0.095 44.563 45.100 -1.054 0.000 0.665 245 G HN 0.831 nan 8.290 nan 0.000 0.528 246 G N -1.142 107.510 108.800 -0.246 0.000 2.820 246 G HA2 0.767 4.728 3.960 0.003 0.000 0.291 246 G HA3 0.767 4.728 3.960 0.003 0.000 0.291 246 G C -0.396 174.490 174.900 -0.023 0.000 1.323 246 G CA -1.139 43.905 45.100 -0.093 0.000 1.055 246 G HN 0.657 nan 8.290 nan 0.000 0.520 247 L N -0.060 121.166 121.223 0.005 0.000 2.346 247 L HA 0.505 4.846 4.340 0.003 0.000 0.276 247 L C -0.888 175.986 176.870 0.007 0.000 1.006 247 L CA -0.865 53.988 54.840 0.021 0.000 0.817 247 L CB 1.958 44.049 42.059 0.053 0.000 1.272 247 L HN 0.311 nan 8.230 nan 0.000 0.421 248 L N 2.280 123.505 121.223 0.004 0.000 2.296 248 L HA 0.553 4.894 4.340 0.003 0.000 0.286 248 L C -0.262 176.572 176.870 -0.059 0.000 1.023 248 L CA 0.406 55.233 54.840 -0.022 0.000 0.812 248 L CB 1.728 43.782 42.059 -0.009 0.000 1.223 248 L HN 0.497 nan 8.230 nan 0.000 0.421 249 T N 6.305 120.796 114.554 -0.104 0.000 2.794 249 T HA 0.616 4.967 4.350 0.003 0.000 0.280 249 T C -0.414 174.117 174.700 -0.283 0.000 0.987 249 T CA -0.289 61.695 62.100 -0.193 0.000 0.993 249 T CB 0.936 69.720 68.868 -0.140 0.000 0.939 249 T HN 0.321 nan 8.240 nan 0.000 0.449 250 I N 3.894 124.143 120.570 -0.535 0.000 2.465 250 I HA 0.400 4.572 4.170 0.003 0.000 0.291 250 I C -0.383 175.370 176.117 -0.607 0.000 1.014 250 I CA -0.900 60.032 61.300 -0.613 0.000 1.093 250 I CB 1.879 39.327 38.000 -0.920 0.000 1.267 250 I HN 0.543 nan 8.210 nan 0.000 0.431 251 N N 7.283 125.780 118.700 -0.338 0.000 2.443 251 N HA 0.507 5.248 4.740 0.003 0.000 0.269 251 N C -0.676 174.729 175.510 -0.175 0.000 0.985 251 N CA -0.486 52.429 53.050 -0.224 0.000 0.921 251 N CB 2.638 41.041 38.487 -0.140 0.000 1.195 251 N HN 0.427 nan 8.380 nan 0.000 0.492 252 L N 0.711 121.848 121.223 -0.144 0.000 2.379 252 L HA 0.526 4.867 4.340 0.003 0.000 0.269 252 L C 1.532 178.340 176.870 -0.104 0.000 1.084 252 L CA -0.807 53.939 54.840 -0.156 0.000 0.802 252 L CB 0.886 42.799 42.059 -0.245 0.000 1.175 252 L HN 0.437 nan 8.230 nan 0.000 0.448 253 G N 0.235 108.970 108.800 -0.108 0.000 2.621 253 G HA2 0.114 4.076 3.960 0.003 0.000 0.271 253 G HA3 0.114 4.076 3.960 0.003 0.000 0.271 253 G C 0.445 175.351 174.900 0.010 0.000 1.236 253 G CA -0.360 44.715 45.100 -0.043 0.000 0.958 253 G HN 0.814 nan 8.290 nan 0.000 0.512 254 E N -0.312 119.932 120.200 0.074 0.000 2.333 254 E HA -0.129 4.223 4.350 0.003 0.000 0.198 254 E C 1.224 177.970 176.600 0.245 0.000 1.007 254 E CA 1.088 57.589 56.400 0.169 0.000 0.845 254 E CB 0.211 29.973 29.700 0.104 0.000 0.766 254 E HN 0.613 nan 8.360 nan 0.000 0.507 255 D N -1.331 119.141 120.400 0.121 0.000 2.349 255 D HA 0.041 4.682 4.640 0.003 0.000 0.214 255 D C 1.237 177.545 176.300 0.013 0.000 1.063 255 D CA 0.625 54.696 54.000 0.117 0.000 0.847 255 D CB 0.295 41.119 40.800 0.040 0.000 0.933 255 D HN 0.137 nan 8.370 nan 0.000 0.513 256 G N 0.319 108.939 108.800 -0.300 0.000 2.179 256 G HA2 -0.309 3.652 3.960 0.003 0.000 0.260 256 G HA3 -0.309 3.652 3.960 0.003 0.000 0.260 256 G C 0.237 174.866 174.900 -0.451 0.000 0.977 256 G CA 0.311 44.864 45.100 -0.910 0.000 0.641 256 G HN 0.465 nan 8.290 nan 0.000 0.533 257 K N -0.061 120.194 120.400 -0.241 0.000 2.090 257 K HA 0.556 4.878 4.320 0.003 0.000 0.250 257 K C 0.591 177.102 176.600 -0.148 0.000 1.004 257 K CA -0.747 55.442 56.287 -0.162 0.000 0.919 257 K CB 1.753 34.195 32.500 -0.096 0.000 1.045 257 K HN 0.001 nan 8.250 nan 0.000 0.471 258 V N 2.359 122.205 119.914 -0.113 0.000 2.485 258 V HA -0.031 4.091 4.120 0.003 0.000 0.287 258 V C 0.969 177.010 176.094 -0.089 0.000 1.022 258 V CA 0.517 62.754 62.300 -0.106 0.000 1.067 258 V CB 0.558 32.331 31.823 -0.084 0.000 0.967 258 V HN 0.987 nan 8.190 nan 0.000 0.479 259 A N 4.486 127.250 122.820 -0.093 0.000 2.014 259 A HA 0.398 4.720 4.320 0.003 0.000 0.210 259 A C 0.951 178.496 177.584 -0.064 0.000 1.188 259 A CA 0.849 52.844 52.037 -0.068 0.000 0.731 259 A CB 0.184 19.148 19.000 -0.060 0.000 0.858 259 A HN 0.999 nan 8.150 nan 0.000 0.464 260 S N -1.324 114.327 115.700 -0.081 0.000 2.587 260 S HA 0.573 5.044 4.470 0.003 0.000 0.269 260 S C -1.141 173.398 174.600 -0.101 0.000 1.154 260 S CA -0.469 57.686 58.200 -0.075 0.000 0.824 260 S CB 1.028 64.192 63.200 -0.060 0.000 1.118 260 S HN 0.821 nan 8.310 nan 0.000 0.462 261 Q N -0.208 119.541 119.800 -0.086 0.000 2.462 261 Q HA 0.813 5.154 4.340 0.003 0.000 0.285 261 Q C -1.493 174.464 176.000 -0.072 0.000 1.035 261 Q CA -0.950 54.792 55.803 -0.101 0.000 0.799 261 Q CB 1.956 30.636 28.738 -0.097 0.000 1.452 261 Q HN 1.208 nan 8.270 nan 0.000 0.404 262 S N 0.412 116.069 115.700 -0.072 0.000 2.579 262 S HA 0.720 5.192 4.470 0.003 0.000 0.272 262 S C -1.283 173.294 174.600 -0.039 0.000 1.141 262 S CA -1.012 57.161 58.200 -0.045 0.000 0.843 262 S CB 2.418 65.599 63.200 -0.032 0.000 1.122 262 S HN 0.790 nan 8.310 nan 0.000 0.468 263 R N 1.085 121.571 120.500 -0.024 0.000 2.534 263 R HA 0.612 4.954 4.340 0.003 0.000 0.301 263 R C 0.078 176.374 176.300 -0.007 0.000 0.961 263 R CA -0.339 55.750 56.100 -0.018 0.000 0.871 263 R CB 1.769 32.055 30.300 -0.022 0.000 1.170 263 R HN 0.991 nan 8.270 nan 0.000 0.446 264 S N 2.762 118.463 115.700 0.002 0.000 2.634 264 S HA 0.284 4.756 4.470 0.003 0.000 0.261 264 S C 0.016 174.618 174.600 0.002 0.000 1.271 264 S CA -0.664 57.546 58.200 0.017 0.000 0.985 264 S CB 1.040 64.264 63.200 0.041 0.000 0.968 264 S HN 0.582 nan 8.310 nan 0.000 0.568 265 K N 0.245 120.651 120.400 0.011 0.000 2.156 265 K HA 0.105 4.426 4.320 0.003 0.000 0.242 265 K C 0.366 176.956 176.600 -0.017 0.000 1.033 265 K CA -0.340 55.947 56.287 -0.001 0.000 0.878 265 K CB 0.129 32.637 32.500 0.014 0.000 1.057 265 K HN 0.685 nan 8.250 nan 0.000 0.505 266 Q N 1.513 121.287 119.800 -0.043 0.000 2.289 266 Q HA -0.047 4.294 4.340 0.003 0.000 0.273 266 Q C 0.540 176.512 176.000 -0.047 0.000 1.029 266 Q CA 0.123 55.867 55.803 -0.098 0.000 0.896 266 Q CB 0.714 29.377 28.738 -0.126 0.000 1.182 266 Q HN 0.586 nan 8.270 nan 0.000 0.385 267 M N 5.069 124.637 119.600 -0.055 0.000 2.299 267 M HA 0.152 4.634 4.480 0.003 0.000 0.264 267 M C -0.577 175.738 176.300 0.024 0.000 1.095 267 M CA 0.800 56.148 55.300 0.080 0.000 1.165 267 M CB 0.513 33.211 32.600 0.164 0.000 1.349 267 M HN 0.619 nan 8.290 nan 0.000 0.446 268 F N -1.598 118.147 119.950 -0.342 0.000 2.613 268 F HA 0.612 5.137 4.527 -0.002 0.000 0.314 268 F C -0.628 175.013 175.800 -0.264 0.000 1.075 268 F CA -1.336 56.345 58.000 -0.531 0.000 0.945 268 F CB 1.030 39.435 39.000 -0.993 0.000 1.310 268 F HN -0.240 nan 8.300 nan 0.000 0.467 269 S N 1.758 117.375 115.700 -0.138 0.000 2.448 269 S HA 0.285 4.756 4.470 0.003 0.000 0.279 269 S C 0.764 175.296 174.600 -0.114 0.000 1.195 269 S CA -0.564 57.539 58.200 -0.162 0.000 1.051 269 S CB 0.794 63.977 63.200 -0.030 0.000 0.948 269 S HN 0.642 nan 8.310 nan 0.000 0.493 270 V N 5.511 125.248 119.914 -0.294 0.000 2.392 270 V HA -0.135 3.987 4.120 0.003 0.000 0.249 270 V C 2.956 178.992 176.094 -0.097 0.000 1.059 270 V CA 2.527 64.735 62.300 -0.153 0.000 1.051 270 V CB -1.319 30.369 31.823 -0.224 0.000 0.658 270 V HN 0.940 nan 8.190 nan 0.000 0.455 271 K N -0.536 119.807 120.400 -0.095 0.000 2.076 271 K HA -0.157 4.165 4.320 0.003 0.000 0.204 271 K C 1.726 178.312 176.600 -0.025 0.000 1.051 271 K CA 1.712 57.957 56.287 -0.070 0.000 0.949 271 K CB -0.483 31.980 32.500 -0.061 0.000 0.726 271 K HN 0.591 nan 8.250 nan 0.000 0.443 272 D N -0.702 119.704 120.400 0.010 0.000 2.388 272 D HA 0.071 4.713 4.640 0.003 0.000 0.208 272 D C -0.276 176.136 176.300 0.187 0.000 1.035 272 D CA 0.509 54.547 54.000 0.063 0.000 0.875 272 D CB 0.751 41.568 40.800 0.029 0.000 0.984 272 D HN 0.420 nan 8.370 nan 0.000 0.508 273 D N 0.307 120.816 120.400 0.182 0.000 3.118 273 D HA 0.130 4.772 4.640 0.003 0.000 0.286 273 D C -2.723 173.639 176.300 0.103 0.000 1.255 273 D CA -1.563 52.605 54.000 0.280 0.000 0.748 273 D CB 1.109 42.124 40.800 0.359 0.000 1.332 273 D HN -0.119 nan 8.370 nan 0.000 0.575 274 P HA 0.151 nan 4.420 nan 0.000 0.268 274 P C 0.444 177.499 177.300 -0.408 0.000 1.204 274 P CA -0.217 62.689 63.100 -0.324 0.000 0.768 274 P CB 0.707 31.926 31.700 -0.801 0.000 0.842 275 I N -0.672 119.517 120.570 -0.636 0.000 2.577 275 I HA 0.430 4.602 4.170 0.003 0.000 0.300 275 I C -0.012 175.979 176.117 -0.210 0.000 0.990 275 I CA -1.007 60.038 61.300 -0.425 0.000 1.283 275 I CB 0.277 37.829 38.000 -0.748 0.000 1.411 275 I HN -0.005 nan 8.210 nan 0.000 0.515 276 F N 3.872 123.839 119.950 0.029 0.000 2.471 276 F HA 0.243 4.774 4.527 0.007 0.000 0.353 276 F C 1.542 177.405 175.800 0.106 0.000 1.113 276 F CA -0.408 57.648 58.000 0.095 0.000 1.262 276 F CB 0.858 39.925 39.000 0.111 0.000 1.146 276 F HN 0.520 nan 8.300 nan 0.000 0.578 277 I N 0.363 121.083 120.570 0.250 0.000 2.676 277 I HA 0.112 4.284 4.170 0.003 0.000 0.259 277 I C 1.079 177.424 176.117 0.380 0.000 1.194 277 I CA 0.217 61.652 61.300 0.225 0.000 1.473 277 I CB -0.682 37.391 38.000 0.121 0.000 1.096 277 I HN 0.442 nan 8.210 nan 0.000 0.443 278 A N 4.478 127.525 122.820 0.378 0.000 2.484 278 A HA 0.375 4.696 4.320 0.003 0.000 0.268 278 A C -2.216 175.494 177.584 0.211 0.000 1.114 278 A CA -1.046 51.174 52.037 0.305 0.000 0.780 278 A CB -0.736 18.432 19.000 0.280 0.000 1.061 278 A HN 0.262 nan 8.150 nan 0.000 0.505 279 P HA 0.357 nan 4.420 nan 0.000 0.282 279 P C -0.532 176.689 177.300 -0.133 0.000 1.249 279 P CA -0.275 62.664 63.100 -0.268 0.000 0.806 279 P CB 1.466 33.050 31.700 -0.194 0.000 0.984 280 A N 3.898 126.614 122.820 -0.174 0.000 2.527 280 A HA 0.342 4.664 4.320 0.003 0.000 0.313 280 A C -0.296 177.310 177.584 0.036 0.000 1.410 280 A CA -0.378 51.648 52.037 -0.019 0.000 1.060 280 A CB -0.894 18.118 19.000 0.021 0.000 1.137 280 A HN 0.527 nan 8.150 nan 0.000 0.542 281 L N 2.823 124.075 121.223 0.049 0.000 2.265 281 L HA 0.458 4.800 4.340 0.003 0.000 0.289 281 L C -0.280 176.650 176.870 0.102 0.000 1.033 281 L CA -0.104 54.785 54.840 0.083 0.000 0.814 281 L CB 0.942 43.056 42.059 0.092 0.000 1.203 281 L HN 0.658 nan 8.230 nan 0.000 0.423 282 D N 2.358 122.818 120.400 0.101 0.000 2.466 282 D HA 0.148 4.789 4.640 0.003 0.000 0.262 282 D C 0.740 177.077 176.300 0.062 0.000 1.177 282 D CA -0.316 53.719 54.000 0.058 0.000 1.035 282 D CB 1.545 42.366 40.800 0.035 0.000 1.105 282 D HN 0.560 nan 8.370 nan 0.000 0.551 283 K N -0.568 119.845 120.400 0.021 0.000 2.148 283 K HA -0.136 4.185 4.320 0.003 0.000 0.204 283 K C 0.429 177.050 176.600 0.035 0.000 1.050 283 K CA 1.633 57.952 56.287 0.054 0.000 0.942 283 K CB 0.200 32.713 32.500 0.022 0.000 0.724 283 K HN 0.384 nan 8.250 nan 0.000 0.446 284 D N -0.772 119.487 120.400 -0.235 0.000 2.556 284 D HA 0.045 4.687 4.640 0.003 0.000 0.237 284 D C -0.514 174.976 176.300 -1.351 0.000 1.296 284 D CA -0.365 53.246 54.000 -0.648 0.000 0.807 284 D CB 0.157 40.780 40.800 -0.295 0.000 1.084 284 D HN 0.269 nan 8.370 nan 0.000 0.510 285 K N -0.865 118.913 120.400 -1.035 0.000 2.575 285 K HA 0.764 5.086 4.320 0.003 0.000 0.279 285 K C -2.010 174.438 176.600 -0.255 0.000 0.969 285 K CA -1.073 54.767 56.287 -0.746 0.000 0.868 285 K CB 1.905 34.140 32.500 -0.442 0.000 1.457 285 K HN -0.037 nan 8.250 nan 0.000 0.426 286 A N 2.039 124.786 122.820 -0.121 0.000 2.422 286 A HA 0.579 4.901 4.320 0.003 0.000 0.302 286 A C -1.433 175.925 177.584 -0.376 0.000 1.041 286 A CA -0.792 51.166 52.037 -0.131 0.000 0.708 286 A CB 0.933 19.972 19.000 0.065 0.000 1.257 286 A HN 0.743 nan 8.150 nan 0.000 0.414 287 H N 0.568 119.482 119.070 -0.259 0.000 2.573 287 H HA 0.683 5.240 4.556 0.002 0.000 0.351 287 H C -1.552 173.484 175.328 -0.486 0.000 1.163 287 H CA -0.174 55.780 56.048 -0.157 0.000 1.205 287 H CB 1.717 31.479 29.762 0.000 0.000 1.605 287 H HN 0.545 nan 8.280 nan 0.000 0.525 288 F N 0.431 120.512 119.950 0.218 0.000 2.578 288 F HA 0.289 4.818 4.527 0.003 0.000 0.311 288 F C 0.099 175.969 175.800 0.116 0.000 1.094 288 F CA -1.088 56.997 58.000 0.141 0.000 0.923 288 F CB 1.927 40.980 39.000 0.088 0.000 1.230 288 F HN 0.274 nan 8.300 nan 0.000 0.450 289 V N -0.250 119.818 119.914 0.256 0.000 2.850 289 V HA 0.901 5.023 4.120 0.003 0.000 0.315 289 V C -0.187 176.117 176.094 0.350 0.000 1.064 289 V CA -0.664 61.734 62.300 0.164 0.000 0.979 289 V CB 1.388 33.196 31.823 -0.024 0.000 1.039 289 V HN 0.845 nan 8.190 nan 0.000 0.452 290 S N 1.896 117.779 115.700 0.305 0.000 2.718 290 S HA 0.501 4.972 4.470 0.003 0.000 0.300 290 S C 0.516 175.338 174.600 0.370 0.000 1.117 290 S CA -0.604 57.791 58.200 0.324 0.000 1.002 290 S CB 1.052 64.440 63.200 0.314 0.000 1.092 290 S HN 0.706 nan 8.310 nan 0.000 0.542 291 Y N -0.483 119.725 120.300 -0.152 0.000 2.315 291 Y HA -0.142 4.406 4.550 -0.004 0.000 0.288 291 Y C 1.051 176.731 175.900 -0.367 0.000 1.154 291 Y CA 1.245 59.134 58.100 -0.352 0.000 1.229 291 Y CB -0.235 37.723 38.460 -0.835 0.000 0.980 291 Y HN 0.719 nan 8.280 nan 0.000 0.540 292 Y N -1.145 119.285 120.300 0.217 0.000 2.485 292 Y HA 0.315 4.868 4.550 0.005 0.000 0.260 292 Y C 1.495 177.439 175.900 0.074 0.000 1.173 292 Y CA 0.051 58.222 58.100 0.119 0.000 1.252 292 Y CB 0.695 39.215 38.460 0.100 0.000 1.123 292 Y HN 0.094 nan 8.280 nan 0.000 0.524 293 G N 0.559 109.451 108.800 0.152 0.000 2.132 293 G HA2 -0.260 3.702 3.960 0.003 0.000 0.228 293 G HA3 -0.260 3.702 3.960 0.003 0.000 0.228 293 G C -0.301 174.593 174.900 -0.011 0.000 1.000 293 G CA -0.360 44.765 45.100 0.042 0.000 0.693 293 G HN 0.276 nan 8.290 nan 0.000 0.515 294 N N -0.716 117.995 118.700 0.017 0.000 2.495 294 N HA 0.647 5.389 4.740 0.003 0.000 0.280 294 N C 0.030 175.365 175.510 -0.290 0.000 1.168 294 N CA -0.246 52.715 53.050 -0.148 0.000 0.978 294 N CB 1.897 40.342 38.487 -0.071 0.000 1.191 294 N HN 0.140 nan 8.380 nan 0.000 0.497 295 V N 1.818 121.336 119.914 -0.661 0.000 2.495 295 V HA 0.424 4.546 4.120 0.003 0.000 0.298 295 V C -0.997 174.781 176.094 -0.527 0.000 1.031 295 V CA -0.661 61.243 62.300 -0.660 0.000 0.871 295 V CB 0.662 31.650 31.823 -1.391 0.000 0.988 295 V HN 0.489 nan 8.190 nan 0.000 0.432 296 Y N 1.239 121.579 120.300 0.066 0.000 2.509 296 Y HA 0.704 5.257 4.550 0.005 0.000 0.341 296 Y C 0.539 176.631 175.900 0.320 0.000 1.038 296 Y CA -0.522 57.706 58.100 0.214 0.000 1.089 296 Y CB 2.462 41.045 38.460 0.206 0.000 1.241 296 Y HN 0.572 nan 8.280 nan 0.000 0.468 297 S N 0.981 116.944 115.700 0.439 0.000 2.526 297 S HA 0.829 5.301 4.470 0.003 0.000 0.293 297 S C -1.179 173.586 174.600 0.274 0.000 1.092 297 S CA -0.869 57.492 58.200 0.268 0.000 0.980 297 S CB 1.654 64.942 63.200 0.146 0.000 1.048 297 S HN 0.697 nan 8.310 nan 0.000 0.483 298 A N 2.195 125.165 122.820 0.250 0.000 2.310 298 A HA 0.555 4.877 4.320 0.003 0.000 0.304 298 A C -0.912 176.764 177.584 0.154 0.000 1.231 298 A CA -0.611 51.587 52.037 0.267 0.000 0.799 298 A CB 0.434 19.683 19.000 0.416 0.000 1.162 298 A HN 0.690 nan 8.150 nan 0.000 0.486 299 D N 3.027 123.470 120.400 0.071 0.000 2.317 299 D HA 0.389 5.030 4.640 0.003 0.000 0.234 299 D C -0.510 175.796 176.300 0.011 0.000 1.112 299 D CA -0.265 53.687 54.000 -0.080 0.000 0.840 299 D CB 0.507 41.272 40.800 -0.058 0.000 1.078 299 D HN 0.414 nan 8.370 nan 0.000 0.486 300 F N 1.655 121.620 119.950 0.026 0.000 2.908 300 F HA 0.231 4.760 4.527 0.003 0.000 0.328 300 F C 1.500 177.310 175.800 0.018 0.000 1.211 300 F CA -0.734 57.281 58.000 0.025 0.000 1.291 300 F CB -0.266 38.753 39.000 0.031 0.000 0.962 300 F HN 0.169 nan 8.300 nan 0.000 0.505 301 S N -0.827 114.835 115.700 -0.063 0.000 2.436 301 S HA 0.311 4.782 4.470 0.003 0.000 0.228 301 S C 1.134 175.750 174.600 0.026 0.000 1.014 301 S CA 0.386 58.564 58.200 -0.037 0.000 0.950 301 S CB -0.451 62.702 63.200 -0.078 0.000 0.784 301 S HN 0.510 nan 8.310 nan 0.000 0.504 302 G N 1.239 110.064 108.800 0.041 0.000 2.753 302 G HA2 0.456 4.417 3.960 0.003 0.000 0.285 302 G HA3 0.456 4.417 3.960 0.003 0.000 0.285 302 G C -0.188 174.745 174.900 0.056 0.000 1.344 302 G CA -0.059 45.065 45.100 0.040 0.000 1.050 302 G HN 0.260 nan 8.290 nan 0.000 0.532 303 D N -1.127 119.296 120.400 0.040 0.000 2.269 303 D HA 0.262 4.903 4.640 0.003 0.000 0.208 303 D C 1.051 177.373 176.300 0.037 0.000 0.963 303 D CA 1.361 55.382 54.000 0.035 0.000 0.864 303 D CB -0.153 40.660 40.800 0.020 0.000 0.936 303 D HN 0.679 nan 8.370 nan 0.000 0.505 304 E N 0.182 120.409 120.200 0.044 0.000 2.343 304 E HA 0.581 4.932 4.350 0.003 0.000 0.270 304 E C -0.755 175.888 176.600 0.072 0.000 0.895 304 E CA -0.993 55.434 56.400 0.046 0.000 0.767 304 E CB 1.637 31.354 29.700 0.028 0.000 1.248 304 E HN 0.012 nan 8.360 nan 0.000 0.440 305 V N 1.171 121.135 119.914 0.084 0.000 2.637 305 V HA 0.597 4.718 4.120 0.003 0.000 0.296 305 V C 0.774 176.926 176.094 0.097 0.000 1.046 305 V CA 0.296 62.671 62.300 0.125 0.000 1.066 305 V CB 0.621 32.527 31.823 0.137 0.000 0.968 305 V HN 1.035 nan 8.190 nan 0.000 0.483 306 K N 4.544 125.003 120.400 0.099 0.000 2.274 306 K HA 0.734 5.056 4.320 0.003 0.000 0.262 306 K C -0.653 176.011 176.600 0.107 0.000 0.961 306 K CA -0.302 56.035 56.287 0.082 0.000 0.833 306 K CB 1.623 34.159 32.500 0.059 0.000 1.102 306 K HN 1.030 nan 8.250 nan 0.000 0.436 307 V N -2.325 117.658 119.914 0.115 0.000 2.732 307 V HA 0.987 5.109 4.120 0.003 0.000 0.310 307 V C -0.158 176.037 176.094 0.168 0.000 1.053 307 V CA 0.314 62.709 62.300 0.158 0.000 0.957 307 V CB 1.256 33.174 31.823 0.159 0.000 1.018 307 V HN 1.224 nan 8.190 nan 0.000 0.452 308 D N -0.226 120.311 120.400 0.228 0.000 2.639 308 D HA 0.853 5.495 4.640 0.003 0.000 0.271 308 D C 0.035 176.515 176.300 0.300 0.000 1.254 308 D CA 0.128 54.263 54.000 0.224 0.000 0.810 308 D CB 1.013 41.916 40.800 0.171 0.000 1.351 308 D HN 2.479 nan 8.370 nan 0.000 0.427 309 G N -0.214 108.712 108.800 0.211 0.000 2.497 309 G HA2 0.432 4.394 3.960 0.003 0.000 0.686 309 G HA3 0.432 4.394 3.960 0.003 0.000 0.686 309 G C -3.126 171.781 174.900 0.012 0.000 1.288 309 G CA -0.105 45.004 45.100 0.015 0.000 0.899 309 G HN 0.953 nan 8.290 nan 0.000 0.608 310 P HA 0.586 nan 4.420 nan 0.000 0.284 310 P C -0.361 176.896 177.300 -0.071 0.000 1.258 310 P CA -0.540 62.250 63.100 -0.517 0.000 0.824 310 P CB 0.785 32.224 31.700 -0.435 0.000 1.038 311 W N 0.182 121.363 121.300 -0.199 0.000 2.706 311 W HA 0.583 5.247 4.660 0.005 0.000 0.346 311 W C -1.033 175.452 176.519 -0.057 0.000 1.071 311 W CA -1.209 56.084 57.345 -0.085 0.000 1.206 311 W CB 0.693 30.126 29.460 -0.045 0.000 1.413 311 W HN 0.268 nan 8.180 nan 0.000 0.542 312 S N 1.465 117.276 115.700 0.184 0.000 2.525 312 S HA 0.314 4.785 4.470 0.003 0.000 0.278 312 S C 0.968 175.632 174.600 0.106 0.000 1.234 312 S CA -0.652 57.584 58.200 0.060 0.000 1.058 312 S CB 0.784 64.051 63.200 0.112 0.000 0.983 312 S HN 0.525 nan 8.310 nan 0.000 0.495 313 L N 4.180 125.382 121.223 -0.036 0.000 2.456 313 L HA 0.137 4.479 4.340 0.003 0.000 0.224 313 L C -0.046 176.982 176.870 0.264 0.000 1.148 313 L CA 0.658 55.551 54.840 0.088 0.000 0.825 313 L CB -0.294 41.781 42.059 0.027 0.000 0.937 313 L HN 0.472 nan 8.230 nan 0.000 0.450 314 L N 0.528 121.879 121.223 0.212 0.000 2.322 314 L HA 0.306 4.648 4.340 0.003 0.000 0.281 314 L C -0.203 176.755 176.870 0.146 0.000 1.014 314 L CA -0.862 54.118 54.840 0.234 0.000 0.815 314 L CB 1.377 43.562 42.059 0.211 0.000 1.247 314 L HN 0.111 nan 8.230 nan 0.000 0.421 315 N N 0.378 119.134 118.700 0.095 0.000 2.405 315 N HA 0.095 4.837 4.740 0.003 0.000 0.269 315 N C 0.287 175.841 175.510 0.073 0.000 1.249 315 N CA -0.514 52.568 53.050 0.053 0.000 0.974 315 N CB 0.521 39.002 38.487 -0.009 0.000 1.204 315 N HN 0.393 nan 8.380 nan 0.000 0.565 316 D N -0.469 119.963 120.400 0.053 0.000 2.123 316 D HA -0.148 4.494 4.640 0.003 0.000 0.196 316 D C 1.284 177.633 176.300 0.081 0.000 0.992 316 D CA 1.474 55.511 54.000 0.062 0.000 0.833 316 D CB -0.134 40.691 40.800 0.043 0.000 0.954 316 D HN 0.699 nan 8.370 nan 0.000 0.455 317 E N 0.327 120.567 120.200 0.067 0.000 2.077 317 E HA -0.147 4.205 4.350 0.003 0.000 0.193 317 E C 1.610 178.313 176.600 0.172 0.000 0.989 317 E CA 0.983 57.438 56.400 0.091 0.000 0.800 317 E CB 0.031 29.761 29.700 0.050 0.000 0.746 317 E HN 0.277 nan 8.360 nan 0.000 0.452 318 D N 0.974 121.474 120.400 0.166 0.000 2.104 318 D HA -0.154 4.487 4.640 0.003 0.000 0.194 318 D C 1.758 178.290 176.300 0.386 0.000 0.994 318 D CA 1.181 55.375 54.000 0.323 0.000 0.830 318 D CB -0.148 40.823 40.800 0.284 0.000 0.959 318 D HN 0.121 nan 8.370 nan 0.000 0.452 319 K N 0.718 121.261 120.400 0.238 0.000 2.097 319 K HA -0.038 4.283 4.320 0.003 0.000 0.206 319 K C 2.147 178.846 176.600 0.164 0.000 1.049 319 K CA 1.107 57.507 56.287 0.187 0.000 0.933 319 K CB -0.100 32.477 32.500 0.128 0.000 0.717 319 K HN 0.029 nan 8.250 nan 0.000 0.442 320 A N 1.618 124.531 122.820 0.155 0.000 2.019 320 A HA -0.156 4.165 4.320 0.003 0.000 0.219 320 A C 1.592 179.254 177.584 0.129 0.000 1.164 320 A CA 1.423 53.533 52.037 0.121 0.000 0.644 320 A CB -0.145 18.918 19.000 0.105 0.000 0.805 320 A HN 0.182 nan 8.150 nan 0.000 0.449 321 K N -0.350 120.171 120.400 0.201 0.000 2.387 321 K HA 0.113 4.435 4.320 0.003 0.000 0.198 321 K C -0.195 176.415 176.600 0.016 0.000 1.022 321 K CA 0.008 56.380 56.287 0.141 0.000 1.128 321 K CB 0.219 32.882 32.500 0.271 0.000 0.853 321 K HN 0.387 nan 8.250 nan 0.000 0.523 322 N N 0.398 119.155 118.700 0.095 0.000 2.740 322 N HA -0.174 4.567 4.740 0.003 0.000 0.248 322 N C -1.325 174.170 175.510 -0.024 0.000 1.062 322 N CA 0.751 53.826 53.050 0.041 0.000 0.704 322 N CB -1.192 37.292 38.487 -0.005 0.000 0.968 322 N HN 0.260 nan 8.380 nan 0.000 0.547 323 W N 0.460 121.760 121.300 0.000 0.000 2.210 323 W HA 0.365 5.026 4.660 0.002 0.000 0.330 323 W C 1.130 177.510 176.519 -0.232 0.000 1.334 323 W CA -0.116 57.159 57.345 -0.116 0.000 1.227 323 W CB 0.681 30.138 29.460 -0.004 0.000 1.178 323 W HN 0.052 nan 8.180 nan 0.000 0.560 324 V N 1.541 121.318 119.914 -0.229 0.000 3.188 324 V HA 0.682 4.804 4.120 0.003 0.000 0.305 324 V C -2.867 172.975 176.094 -0.420 0.000 1.232 324 V CA -3.373 58.766 62.300 -0.268 0.000 1.043 324 V CB 1.746 33.444 31.823 -0.208 0.000 1.068 324 V HN 0.242 nan 8.190 nan 0.000 0.439 325 P HA 0.656 nan 4.420 nan 0.000 0.276 325 P C -0.232 177.006 177.300 -0.103 0.000 1.252 325 P CA 0.169 63.104 63.100 -0.276 0.000 0.802 325 P CB 1.123 32.588 31.700 -0.392 0.000 1.035 326 G N -0.900 107.888 108.800 -0.020 0.000 2.755 326 G HA2 0.639 4.600 3.960 0.003 0.000 0.297 326 G HA3 0.639 4.600 3.960 0.003 0.000 0.297 326 G C -0.915 174.009 174.900 0.041 0.000 1.441 326 G CA -0.187 44.996 45.100 0.139 0.000 0.964 326 G HN 0.794 nan 8.290 nan 0.000 0.540 327 G N -0.321 108.471 108.800 -0.014 0.000 2.339 327 G HA2 0.369 4.331 3.960 0.003 0.000 0.275 327 G HA3 0.369 4.331 3.960 0.003 0.000 0.275 327 G C -0.622 174.213 174.900 -0.108 0.000 1.323 327 G CA 0.023 45.141 45.100 0.031 0.000 0.927 327 G HN 0.670 nan 8.290 nan 0.000 0.486 328 Y N -0.014 120.389 120.300 0.172 0.000 3.052 328 Y HA 0.393 4.940 4.550 -0.006 0.000 0.176 328 Y C 1.563 177.605 175.900 0.236 0.000 0.916 328 Y CA 0.179 58.368 58.100 0.148 0.000 1.720 328 Y CB 0.296 38.659 38.460 -0.161 0.000 1.299 328 Y HN 0.305 nan 8.280 nan 0.000 0.428 329 N N 2.982 121.866 118.700 0.307 0.000 2.895 329 N HA 0.126 4.867 4.740 0.003 0.000 0.277 329 N C 0.466 176.085 175.510 0.182 0.000 1.185 329 N CA 0.208 53.407 53.050 0.248 0.000 1.106 329 N CB 0.256 38.849 38.487 0.177 0.000 1.422 329 N HN 0.483 nan 8.380 nan 0.000 0.521 330 L N -0.654 120.640 121.223 0.117 0.000 2.607 330 L HA 0.301 4.642 4.340 0.003 0.000 0.228 330 L C 0.268 176.962 176.870 -0.294 0.000 1.123 330 L CA -0.082 54.746 54.840 -0.021 0.000 0.890 330 L CB 0.221 42.242 42.059 -0.063 0.000 1.103 330 L HN -0.063 nan 8.230 nan 0.000 0.468 331 V N -2.599 117.214 119.914 -0.169 0.000 3.074 331 V HA 1.053 5.174 4.120 0.003 0.000 0.314 331 V C -0.082 175.962 176.094 -0.084 0.000 1.117 331 V CA 0.055 62.257 62.300 -0.163 0.000 1.014 331 V CB 1.238 32.999 31.823 -0.104 0.000 1.057 331 V HN 0.120 nan 8.190 nan 0.000 0.438 332 G N 0.578 109.367 108.800 -0.020 0.000 2.698 332 G HA2 0.668 4.630 3.960 0.003 0.000 0.293 332 G HA3 0.668 4.630 3.960 0.003 0.000 0.293 332 G C -2.339 172.652 174.900 0.152 0.000 1.437 332 G CA -0.741 44.385 45.100 0.044 0.000 0.852 332 G HN 1.179 nan 8.290 nan 0.000 0.499 333 L N 0.803 122.111 121.223 0.142 0.000 2.410 333 L HA 0.551 4.892 4.340 0.003 0.000 0.270 333 L C -0.503 176.486 176.870 0.198 0.000 0.983 333 L CA -0.854 54.093 54.840 0.177 0.000 0.822 333 L CB 1.974 44.098 42.059 0.107 0.000 1.285 333 L HN 0.723 nan 8.230 nan 0.000 0.409 334 H N 4.947 124.126 119.070 0.182 0.000 2.761 334 H HA 0.304 4.861 4.556 0.002 0.000 0.284 334 H C 0.428 175.799 175.328 0.072 0.000 1.105 334 H CA -0.091 56.027 56.048 0.117 0.000 1.352 334 H CB 1.006 30.883 29.762 0.191 0.000 1.423 334 H HN 0.745 nan 8.280 nan 0.000 0.464 335 R N 3.037 123.393 120.500 -0.241 0.000 2.075 335 R HA -0.088 4.254 4.340 0.003 0.000 0.232 335 R C 2.226 178.423 176.300 -0.172 0.000 1.126 335 R CA 1.346 57.360 56.100 -0.143 0.000 0.963 335 R CB 0.002 30.239 30.300 -0.105 0.000 0.858 335 R HN 0.618 nan 8.270 nan 0.000 0.435 336 A N 0.950 123.566 122.820 -0.339 0.000 1.933 336 A HA -0.164 4.158 4.320 0.003 0.000 0.218 336 A C 2.127 179.694 177.584 -0.029 0.000 1.175 336 A CA 1.970 53.905 52.037 -0.169 0.000 0.628 336 A CB -0.326 18.576 19.000 -0.165 0.000 0.814 336 A HN 0.439 nan 8.150 nan 0.000 0.444 337 S N -2.567 113.181 115.700 0.081 0.000 2.517 337 S HA 0.386 4.857 4.470 0.003 0.000 0.214 337 S C 1.466 176.116 174.600 0.082 0.000 0.991 337 S CA 1.087 59.379 58.200 0.153 0.000 0.906 337 S CB -0.147 63.226 63.200 0.289 0.000 0.789 337 S HN 1.888 nan 8.310 nan 0.000 0.513 338 G N 1.862 110.699 108.800 0.063 0.000 2.166 338 G HA2 -0.299 3.663 3.960 0.003 0.000 0.260 338 G HA3 -0.299 3.663 3.960 0.003 0.000 0.260 338 G C 0.073 174.972 174.900 -0.001 0.000 0.986 338 G CA 0.137 45.250 45.100 0.021 0.000 0.683 338 G HN 0.589 nan 8.290 nan 0.000 0.527 339 R N -0.411 120.122 120.500 0.055 0.000 2.389 339 R HA 0.485 4.826 4.340 0.003 0.000 0.295 339 R C 0.543 176.778 176.300 -0.107 0.000 1.075 339 R CA -0.076 55.975 56.100 -0.081 0.000 1.005 339 R CB 0.714 30.951 30.300 -0.106 0.000 0.987 339 R HN 0.423 nan 8.270 nan 0.000 0.452 340 M N 3.438 122.897 119.600 -0.234 0.000 2.336 340 M HA 0.307 4.788 4.480 0.003 0.000 0.342 340 M C -1.527 174.552 176.300 -0.369 0.000 1.128 340 M CA -0.606 54.596 55.300 -0.164 0.000 1.016 340 M CB 0.972 33.498 32.600 -0.123 0.000 1.665 340 M HN 0.431 nan 8.290 nan 0.000 0.445 341 Y N 3.480 123.725 120.300 -0.091 0.000 2.341 341 Y HA 0.660 5.211 4.550 0.002 0.000 0.337 341 Y C -0.570 175.194 175.900 -0.228 0.000 1.014 341 Y CA -0.703 57.312 58.100 -0.142 0.000 1.111 341 Y CB 1.667 40.020 38.460 -0.179 0.000 1.194 341 Y HN 0.379 nan 8.280 nan 0.000 0.462 342 V N 3.908 123.748 119.914 -0.122 0.000 2.733 342 V HA 0.334 4.455 4.120 0.003 0.000 0.306 342 V C -0.795 175.183 176.094 -0.194 0.000 1.084 342 V CA -1.526 60.635 62.300 -0.232 0.000 0.905 342 V CB 1.711 33.421 31.823 -0.187 0.000 1.010 342 V HN 0.583 nan 8.190 nan 0.000 0.424 343 F N 5.009 124.891 119.950 -0.112 0.000 2.467 343 F HA 0.568 5.095 4.527 0.000 0.000 0.362 343 F C 0.505 176.195 175.800 -0.183 0.000 1.090 343 F CA -0.105 57.836 58.000 -0.098 0.000 1.202 343 F CB 0.933 39.904 39.000 -0.050 0.000 1.113 343 F HN 0.239 nan 8.300 nan 0.000 0.541 344 M N 4.405 124.019 119.600 0.024 0.000 2.572 344 M HA 0.388 4.870 4.480 0.003 0.000 0.299 344 M C -0.599 175.822 176.300 0.201 0.000 1.205 344 M CA -0.632 54.572 55.300 -0.160 0.000 0.876 344 M CB 2.458 34.528 32.600 -0.884 0.000 1.728 344 M HN 0.622 nan 8.290 nan 0.000 0.458 345 H N -0.355 118.771 119.070 0.094 0.000 2.961 345 H HA 0.670 5.227 4.556 0.002 0.000 0.371 345 H C -3.275 171.754 175.328 -0.498 0.000 1.190 345 H CA -1.814 54.175 56.048 -0.099 0.000 1.138 345 H CB 1.723 31.469 29.762 -0.026 0.000 1.816 345 H HN 0.282 nan 8.280 nan 0.000 0.551 346 P HA 0.062 nan 4.420 nan 0.000 0.279 346 P C -0.464 176.616 177.300 -0.368 0.000 1.282 346 P CA -0.080 62.361 63.100 -1.098 0.000 0.788 346 P CB 0.727 31.736 31.700 -1.153 0.000 1.139 347 D N -2.847 117.390 120.400 -0.272 0.000 2.772 347 D HA -0.127 4.515 4.640 0.003 0.000 0.233 347 D C 0.744 177.024 176.300 -0.035 0.000 1.143 347 D CA 1.341 55.284 54.000 -0.094 0.000 0.700 347 D CB -2.046 38.727 40.800 -0.046 0.000 1.076 347 D HN 0.638 nan 8.370 nan 0.000 0.430 348 G N 0.404 109.160 108.800 -0.073 0.000 2.441 348 G HA2 0.386 4.348 3.960 0.003 0.000 0.243 348 G HA3 0.386 4.348 3.960 0.003 0.000 0.243 348 G C 0.458 175.354 174.900 -0.007 0.000 1.281 348 G CA 0.222 45.290 45.100 -0.053 0.000 0.854 348 G HN 0.424 nan 8.290 nan 0.000 0.560 349 K N 0.086 120.477 120.400 -0.016 0.000 2.680 349 K HA 0.435 4.757 4.320 0.003 0.000 0.295 349 K C -1.042 175.574 176.600 0.027 0.000 1.052 349 K CA -1.063 55.243 56.287 0.031 0.000 0.863 349 K CB 0.888 33.399 32.500 0.018 0.000 1.549 349 K HN 0.332 nan 8.250 nan 0.000 0.391 350 E N 0.220 120.466 120.200 0.076 0.000 2.585 350 E HA 0.200 4.551 4.350 0.003 0.000 0.252 350 E C 0.795 177.424 176.600 0.047 0.000 0.981 350 E CA 2.343 58.798 56.400 0.091 0.000 0.943 350 E CB -0.247 29.508 29.700 0.093 0.000 0.923 350 E HN 0.848 nan 8.360 nan 0.000 0.486 351 G N 2.954 111.809 108.800 0.091 0.000 2.179 351 G HA2 -0.278 3.684 3.960 0.003 0.000 0.220 351 G HA3 -0.278 3.684 3.960 0.003 0.000 0.220 351 G C 0.769 175.495 174.900 -0.290 0.000 0.990 351 G CA 0.546 45.644 45.100 -0.004 0.000 0.646 351 G HN 0.900 nan 8.290 nan 0.000 0.517 352 T N -1.409 112.896 114.554 -0.415 0.000 3.105 352 T HA 0.223 4.574 4.350 0.003 0.000 0.253 352 T C 1.792 176.133 174.700 -0.599 0.000 1.047 352 T CA 0.914 62.368 62.100 -1.077 0.000 0.944 352 T CB -0.508 67.661 68.868 -1.164 0.000 1.016 352 T HN 0.711 nan 8.240 nan 0.000 0.544 353 H N 1.213 120.061 119.070 -0.371 0.000 2.546 353 H HA 0.228 4.781 4.556 -0.004 0.000 0.277 353 H C 0.906 176.170 175.328 -0.107 0.000 1.004 353 H CA 0.434 56.307 56.048 -0.292 0.000 1.231 353 H CB -0.133 29.043 29.762 -0.976 0.000 1.382 353 H HN 0.422 nan 8.280 nan 0.000 0.580 354 K N 0.283 120.465 120.400 -0.364 0.000 2.478 354 K HA 0.159 4.481 4.320 0.003 0.000 0.205 354 K C -0.628 175.975 176.600 0.004 0.000 1.033 354 K CA -0.530 55.596 56.287 -0.269 0.000 1.091 354 K CB 0.557 32.799 32.500 -0.430 0.000 0.844 354 K HN -0.071 nan 8.250 nan 0.000 0.507 355 F N 2.522 122.278 119.950 -0.322 0.000 2.506 355 F HA 0.144 4.671 4.527 -0.000 0.000 0.351 355 F C -1.744 173.889 175.800 -0.278 0.000 1.136 355 F CA -2.931 54.836 58.000 -0.387 0.000 1.298 355 F CB -0.141 38.378 39.000 -0.800 0.000 1.145 355 F HN -0.085 nan 8.300 nan 0.000 0.593 356 P HA 0.086 nan 4.420 nan 0.000 0.268 356 P C -1.048 176.201 177.300 -0.085 0.000 1.208 356 P CA -0.269 62.754 63.100 -0.128 0.000 0.777 356 P CB 0.378 31.980 31.700 -0.163 0.000 0.875 357 A N 2.418 125.142 122.820 -0.160 0.000 2.484 357 A HA 0.363 4.684 4.320 0.003 0.000 0.268 357 A C 1.549 179.167 177.584 0.056 0.000 1.114 357 A CA 0.410 52.426 52.037 -0.036 0.000 0.780 357 A CB -0.581 18.290 19.000 -0.216 0.000 1.061 357 A HN 0.588 nan 8.150 nan 0.000 0.505 358 A N 2.806 125.733 122.820 0.178 0.000 1.930 358 A HA 0.098 4.420 4.320 0.003 0.000 0.217 358 A C 0.878 178.650 177.584 0.312 0.000 1.175 358 A CA 1.338 53.509 52.037 0.224 0.000 0.627 358 A CB -0.046 19.104 19.000 0.249 0.000 0.815 358 A HN 0.827 nan 8.150 nan 0.000 0.443 359 E N -1.735 118.695 120.200 0.384 0.000 2.408 359 E HA 0.593 4.945 4.350 0.003 0.000 0.275 359 E C -1.589 175.216 176.600 0.341 0.000 0.935 359 E CA -0.709 55.916 56.400 0.376 0.000 0.775 359 E CB 1.962 31.966 29.700 0.506 0.000 1.277 359 E HN 0.265 nan 8.360 nan 0.000 0.455 360 I N 1.424 122.199 120.570 0.341 0.000 2.377 360 I HA 0.336 4.508 4.170 0.003 0.000 0.293 360 I C -0.866 175.488 176.117 0.395 0.000 0.987 360 I CA -0.672 60.820 61.300 0.319 0.000 1.185 360 I CB 0.719 38.844 38.000 0.209 0.000 1.341 360 I HN 0.246 nan 8.210 nan 0.000 0.455 361 W N 5.306 126.582 121.300 -0.040 0.000 2.551 361 W HA 0.568 5.232 4.660 0.006 0.000 0.330 361 W C -0.679 175.727 176.519 -0.187 0.000 1.063 361 W CA -1.016 56.255 57.345 -0.125 0.000 1.222 361 W CB 1.339 30.711 29.460 -0.147 0.000 1.349 361 W HN -0.018 nan 8.180 nan 0.000 0.536 362 V N 5.717 125.601 119.914 -0.051 0.000 2.378 362 V HA 0.424 4.546 4.120 0.003 0.000 0.288 362 V C -0.013 175.947 176.094 -0.223 0.000 1.016 362 V CA -0.891 61.214 62.300 -0.324 0.000 0.840 362 V CB 0.941 32.540 31.823 -0.374 0.000 0.994 362 V HN 0.340 nan 8.190 nan 0.000 0.431 363 M N 3.195 122.669 119.600 -0.210 0.000 2.436 363 M HA 0.480 4.962 4.480 0.003 0.000 0.331 363 M C -0.484 175.757 176.300 -0.098 0.000 1.135 363 M CA -0.735 54.527 55.300 -0.063 0.000 0.987 363 M CB 1.599 34.260 32.600 0.102 0.000 1.687 363 M HN 0.552 nan 8.290 nan 0.000 0.445 364 D N 2.102 122.456 120.400 -0.077 0.000 2.339 364 D HA 0.146 4.788 4.640 0.003 0.000 0.241 364 D C 0.895 177.127 176.300 -0.114 0.000 1.183 364 D CA 0.098 54.039 54.000 -0.098 0.000 0.859 364 D CB 1.212 41.949 40.800 -0.105 0.000 1.067 364 D HN 0.752 nan 8.370 nan 0.000 0.484 365 T N 0.686 115.175 114.554 -0.109 0.000 3.072 365 T HA -0.042 4.310 4.350 0.003 0.000 0.266 365 T C 1.766 176.335 174.700 -0.219 0.000 1.127 365 T CA 1.333 63.349 62.100 -0.139 0.000 1.107 365 T CB 0.041 68.780 68.868 -0.214 0.000 0.910 365 T HN 0.375 nan 8.240 nan 0.000 0.513 366 K N 1.862 122.157 120.400 -0.175 0.000 2.078 366 K HA 0.092 4.413 4.320 0.003 0.000 0.203 366 K C 2.543 179.007 176.600 -0.226 0.000 1.043 366 K CA 1.543 57.732 56.287 -0.164 0.000 0.960 366 K CB -1.508 30.931 32.500 -0.101 0.000 0.761 366 K HN 0.660 nan 8.250 nan 0.000 0.448 367 T N -1.730 112.695 114.554 -0.214 0.000 3.088 367 T HA 0.085 4.436 4.350 0.003 0.000 0.259 367 T C 0.747 175.258 174.700 -0.315 0.000 1.122 367 T CA 0.870 62.841 62.100 -0.216 0.000 1.095 367 T CB -0.356 68.424 68.868 -0.148 0.000 0.930 367 T HN 0.548 nan 8.240 nan 0.000 0.508 368 K N 0.568 120.677 120.400 -0.484 0.000 3.129 368 K HA -0.130 4.191 4.320 0.003 0.000 0.273 368 K C -0.640 175.827 176.600 -0.222 0.000 1.123 368 K CA 0.476 56.290 56.287 -0.787 0.000 0.800 368 K CB -1.180 30.632 32.500 -1.147 0.000 1.238 368 K HN 0.466 nan 8.250 nan 0.000 0.492 369 Q N 0.696 120.423 119.800 -0.122 0.000 2.306 369 Q HA 0.315 4.656 4.340 0.003 0.000 0.265 369 Q C -0.232 175.746 176.000 -0.036 0.000 1.022 369 Q CA -0.705 55.066 55.803 -0.053 0.000 0.853 369 Q CB 1.854 30.538 28.738 -0.089 0.000 1.327 369 Q HN 0.216 nan 8.270 nan 0.000 0.449 370 R N 1.018 121.481 120.500 -0.062 0.000 2.442 370 R HA 0.176 4.518 4.340 0.003 0.000 0.291 370 R C 0.751 176.950 176.300 -0.167 0.000 1.069 370 R CA 0.121 56.139 56.100 -0.137 0.000 1.022 370 R CB 0.406 30.532 30.300 -0.290 0.000 0.976 370 R HN 0.538 nan 8.270 nan 0.000 0.443 371 V N 0.680 120.496 119.914 -0.163 0.000 3.645 371 V HA 0.528 4.650 4.120 0.003 0.000 0.275 371 V C 0.193 176.196 176.094 -0.151 0.000 1.356 371 V CA 0.534 62.746 62.300 -0.146 0.000 1.051 371 V CB 0.174 31.924 31.823 -0.121 0.000 0.828 371 V HN 0.700 nan 8.190 nan 0.000 0.441 372 A N 1.320 124.031 122.820 -0.182 0.000 2.605 372 A HA 0.874 5.195 4.320 0.003 0.000 0.294 372 A C -0.808 176.648 177.584 -0.213 0.000 1.062 372 A CA -0.856 51.083 52.037 -0.164 0.000 0.682 372 A CB 1.512 20.456 19.000 -0.094 0.000 1.278 372 A HN 0.617 nan 8.150 nan 0.000 0.410 373 R N 0.819 121.200 120.500 -0.198 0.000 2.564 373 R HA 0.798 5.139 4.340 0.003 0.000 0.284 373 R C -1.187 175.100 176.300 -0.022 0.000 1.031 373 R CA -0.522 55.480 56.100 -0.164 0.000 0.904 373 R CB 1.181 31.215 30.300 -0.443 0.000 1.199 373 R HN 1.136 nan 8.270 nan 0.000 0.443 374 I N -1.796 118.822 120.570 0.080 0.000 3.042 374 I HA 0.627 4.799 4.170 0.003 0.000 0.310 374 I C -2.773 173.440 176.117 0.160 0.000 1.117 374 I CA -3.396 57.964 61.300 0.101 0.000 1.003 374 I CB 2.512 40.564 38.000 0.087 0.000 1.228 374 I HN 0.332 nan 8.210 nan 0.000 0.443 375 P HA 0.101 nan 4.420 nan 0.000 0.264 375 P C 0.648 178.059 177.300 0.186 0.000 1.183 375 P CA 0.183 63.387 63.100 0.173 0.000 0.763 375 P CB 0.746 32.533 31.700 0.146 0.000 0.807 376 G N 3.030 111.934 108.800 0.174 0.000 2.777 376 G HA2 -0.112 3.850 3.960 0.003 0.000 0.211 376 G HA3 -0.112 3.850 3.960 0.003 0.000 0.211 376 G C 0.423 175.362 174.900 0.065 0.000 1.149 376 G CA -0.242 44.938 45.100 0.134 0.000 0.785 376 G HN 0.535 nan 8.290 nan 0.000 0.536 377 R N 0.192 120.737 120.500 0.074 0.000 3.627 377 R HA -0.161 4.181 4.340 0.003 0.000 0.281 377 R C -0.140 176.139 176.300 -0.035 0.000 1.140 377 R CA 0.619 56.742 56.100 0.039 0.000 0.761 377 R CB -2.059 28.292 30.300 0.085 0.000 1.181 377 R HN 0.403 nan 8.270 nan 0.000 0.472 378 D N -2.770 117.590 120.400 -0.066 0.000 2.911 378 D HA -0.215 4.427 4.640 0.003 0.000 0.227 378 D C 0.376 176.553 176.300 -0.206 0.000 1.164 378 D CA 1.630 55.557 54.000 -0.123 0.000 0.782 378 D CB -1.032 39.710 40.800 -0.098 0.000 1.094 378 D HN 0.689 nan 8.370 nan 0.000 0.425 379 A N -0.289 122.340 122.820 -0.319 0.000 2.425 379 A HA 0.434 4.755 4.320 0.003 0.000 0.242 379 A C 1.368 178.506 177.584 -0.742 0.000 1.077 379 A CA 0.127 51.851 52.037 -0.521 0.000 0.781 379 A CB 0.483 19.096 19.000 -0.646 0.000 1.020 379 A HN 0.277 nan 8.150 nan 0.000 0.494 380 L N 0.390 121.353 121.223 -0.433 0.000 2.730 380 L HA 0.200 4.542 4.340 0.003 0.000 0.236 380 L C 0.432 177.437 176.870 0.225 0.000 1.061 380 L CA 0.412 55.189 54.840 -0.105 0.000 0.898 380 L CB 0.479 42.570 42.059 0.052 0.000 1.270 380 L HN 0.625 nan 8.230 nan 0.000 0.500 381 S N 0.283 116.150 115.700 0.278 0.000 2.569 381 S HA 0.792 5.263 4.470 0.003 0.000 0.280 381 S C -0.699 174.156 174.600 0.424 0.000 1.111 381 S CA -0.643 57.791 58.200 0.390 0.000 0.887 381 S CB 2.534 65.825 63.200 0.152 0.000 1.095 381 S HN 0.170 nan 8.310 nan 0.000 0.476 382 M N 0.007 119.765 119.600 0.264 0.000 2.716 382 M HA 0.859 5.340 4.480 0.003 0.000 0.278 382 M C -1.040 175.306 176.300 0.077 0.000 1.281 382 M CA -0.543 54.846 55.300 0.149 0.000 0.814 382 M CB 2.063 34.650 32.600 -0.021 0.000 1.719 382 M HN 0.517 nan 8.290 nan 0.000 0.457 383 T N 0.589 115.185 114.554 0.070 0.000 2.889 383 T HA 0.699 5.051 4.350 0.003 0.000 0.315 383 T C -1.934 172.849 174.700 0.139 0.000 1.291 383 T CA -0.630 61.530 62.100 0.101 0.000 1.028 383 T CB 1.680 70.622 68.868 0.123 0.000 1.235 383 T HN 0.605 nan 8.240 nan 0.000 0.491 384 I N 3.013 123.656 120.570 0.121 0.000 2.509 384 I HA 0.454 4.626 4.170 0.003 0.000 0.293 384 I C -0.300 175.814 176.117 -0.005 0.000 1.020 384 I CA -0.731 60.596 61.300 0.044 0.000 1.088 384 I CB 1.920 39.911 38.000 -0.015 0.000 1.267 384 I HN 0.709 nan 8.210 nan 0.000 0.430 385 D N 5.418 125.678 120.400 -0.233 0.000 2.381 385 D HA 0.195 4.837 4.640 0.003 0.000 0.235 385 D C 0.481 176.644 176.300 -0.230 0.000 1.068 385 D CA -0.335 53.384 54.000 -0.468 0.000 0.832 385 D CB 1.769 41.803 40.800 -1.276 0.000 1.101 385 D HN 0.366 nan 8.370 nan 0.000 0.515 386 Q N 2.447 122.165 119.800 -0.136 0.000 2.230 386 Q HA -0.109 4.232 4.340 0.003 0.000 0.202 386 Q C 1.342 177.296 176.000 -0.077 0.000 0.963 386 Q CA 1.073 56.822 55.803 -0.091 0.000 0.866 386 Q CB 0.146 28.823 28.738 -0.102 0.000 0.931 386 Q HN 0.530 nan 8.270 nan 0.000 0.452 387 Q N 0.115 119.854 119.800 -0.101 0.000 2.245 387 Q HA 0.002 4.344 4.340 0.003 0.000 0.201 387 Q C 1.203 177.170 176.000 -0.054 0.000 0.955 387 Q CA 0.955 56.720 55.803 -0.063 0.000 0.870 387 Q CB 0.304 29.011 28.738 -0.051 0.000 0.945 387 Q HN 0.068 nan 8.270 nan 0.000 0.461 388 R N 0.066 120.500 120.500 -0.110 0.000 2.437 388 R HA 0.227 4.569 4.340 0.003 0.000 0.257 388 R C -0.685 175.580 176.300 -0.059 0.000 0.927 388 R CA -0.055 55.999 56.100 -0.077 0.000 1.078 388 R CB 0.385 30.624 30.300 -0.101 0.000 1.161 388 R HN 0.116 nan 8.270 nan 0.000 0.529 389 N N 0.993 119.671 118.700 -0.037 0.000 2.708 389 N HA -0.199 4.542 4.740 0.003 0.000 0.255 389 N C -1.091 174.376 175.510 -0.071 0.000 1.046 389 N CA 0.912 53.971 53.050 0.015 0.000 0.715 389 N CB -1.238 37.277 38.487 0.048 0.000 0.895 389 N HN 0.232 nan 8.380 nan 0.000 0.545 390 L N -0.231 120.913 121.223 -0.131 0.000 2.354 390 L HA 0.664 5.005 4.340 0.003 0.000 0.264 390 L C 0.172 177.003 176.870 -0.064 0.000 1.008 390 L CA -0.675 54.108 54.840 -0.095 0.000 0.819 390 L CB 2.302 44.271 42.059 -0.151 0.000 1.339 390 L HN 0.137 nan 8.230 nan 0.000 0.420 391 M N 2.873 122.485 119.600 0.021 0.000 2.326 391 M HA 0.558 5.039 4.480 0.003 0.000 0.306 391 M C -1.856 174.569 176.300 0.209 0.000 1.054 391 M CA -0.494 54.827 55.300 0.035 0.000 0.922 391 M CB 1.868 34.356 32.600 -0.187 0.000 1.632 391 M HN 0.461 nan 8.290 nan 0.000 0.436 392 L N 3.857 125.192 121.223 0.187 0.000 2.309 392 L HA 0.681 5.023 4.340 0.003 0.000 0.282 392 L C 0.140 177.114 176.870 0.173 0.000 1.036 392 L CA -0.653 54.259 54.840 0.121 0.000 0.806 392 L CB 1.855 43.858 42.059 -0.094 0.000 1.220 392 L HN 0.782 nan 8.230 nan 0.000 0.429 393 T N 0.719 115.415 114.554 0.238 0.000 2.930 393 T HA 0.783 5.134 4.350 0.003 0.000 0.290 393 T C -0.985 173.796 174.700 0.135 0.000 1.052 393 T CA -0.801 61.467 62.100 0.280 0.000 1.017 393 T CB 2.224 71.352 68.868 0.433 0.000 1.137 393 T HN 0.370 nan 8.240 nan 0.000 0.511 394 L N 1.963 123.243 121.223 0.095 0.000 2.505 394 L HA 0.571 4.913 4.340 0.003 0.000 0.266 394 L C -0.627 176.212 176.870 -0.051 0.000 0.954 394 L CA -0.344 54.498 54.840 0.004 0.000 0.852 394 L CB 2.096 44.154 42.059 -0.002 0.000 1.282 394 L HN 0.877 nan 8.230 nan 0.000 0.403 395 D N 1.987 122.342 120.400 -0.074 0.000 2.363 395 D HA 0.404 5.045 4.640 0.003 0.000 0.214 395 D C 1.106 177.344 176.300 -0.103 0.000 1.093 395 D CA 0.556 54.494 54.000 -0.103 0.000 0.837 395 D CB 0.779 41.523 40.800 -0.094 0.000 0.948 395 D HN 0.955 nan 8.370 nan 0.000 0.507 396 G N -0.831 107.909 108.800 -0.101 0.000 2.339 396 G HA2 -0.173 3.788 3.960 0.003 0.000 0.209 396 G HA3 -0.173 3.788 3.960 0.003 0.000 0.209 396 G C 1.075 175.926 174.900 -0.081 0.000 1.015 396 G CA 0.071 45.104 45.100 -0.112 0.000 0.635 396 G HN 0.752 nan 8.290 nan 0.000 0.499 397 G N -0.259 108.501 108.800 -0.067 0.000 2.597 397 G HA2 0.340 4.302 3.960 0.003 0.000 0.196 397 G HA3 0.340 4.302 3.960 0.003 0.000 0.196 397 G C 0.164 175.029 174.900 -0.059 0.000 1.176 397 G CA 0.603 45.674 45.100 -0.048 0.000 0.747 397 G HN 0.459 nan 8.290 nan 0.000 0.821 398 N N 0.451 119.109 118.700 -0.071 0.000 2.314 398 N HA 0.558 5.299 4.740 0.003 0.000 0.304 398 N C -1.325 174.132 175.510 -0.088 0.000 1.073 398 N CA -0.241 52.757 53.050 -0.086 0.000 0.822 398 N CB 3.004 41.450 38.487 -0.068 0.000 1.280 398 N HN -0.125 nan 8.380 nan 0.000 0.489 399 V N 2.171 122.014 119.914 -0.117 0.000 2.417 399 V HA 0.325 4.446 4.120 0.003 0.000 0.291 399 V C -0.198 175.847 176.094 -0.082 0.000 1.024 399 V CA -0.897 61.344 62.300 -0.098 0.000 0.861 399 V CB 1.307 33.040 31.823 -0.149 0.000 0.985 399 V HN 0.543 nan 8.190 nan 0.000 0.436 400 N N 3.304 121.982 118.700 -0.037 0.000 2.430 400 N HA 0.508 5.250 4.740 0.003 0.000 0.292 400 N C -0.846 174.601 175.510 -0.104 0.000 1.051 400 N CA -0.325 52.664 53.050 -0.101 0.000 0.917 400 N CB 2.522 40.984 38.487 -0.041 0.000 1.164 400 N HN 0.371 nan 8.380 nan 0.000 0.484 401 V N 3.145 122.940 119.914 -0.200 0.000 2.370 401 V HA 0.369 4.491 4.120 0.003 0.000 0.283 401 V C -0.895 175.067 176.094 -0.220 0.000 1.023 401 V CA -0.588 61.660 62.300 -0.085 0.000 0.857 401 V CB 0.130 31.972 31.823 0.032 0.000 0.985 401 V HN 0.508 nan 8.190 nan 0.000 0.443 402 Y N 1.665 121.990 120.300 0.042 0.000 2.409 402 Y HA 0.458 5.010 4.550 0.002 0.000 0.343 402 Y C 0.115 176.017 175.900 0.005 0.000 0.973 402 Y CA -0.989 57.126 58.100 0.025 0.000 1.064 402 Y CB 1.675 40.140 38.460 0.008 0.000 1.207 402 Y HN 0.649 nan 8.280 nan 0.000 0.452 403 D N 3.885 124.385 120.400 0.166 0.000 2.325 403 D HA 0.151 4.793 4.640 0.003 0.000 0.251 403 D C 0.223 176.559 176.300 0.059 0.000 1.196 403 D CA -0.119 53.933 54.000 0.086 0.000 0.866 403 D CB 0.581 41.423 40.800 0.069 0.000 1.101 403 D HN 0.595 nan 8.370 nan 0.000 0.476 404 I N 0.999 121.552 120.570 -0.028 0.000 3.762 404 I HA 0.182 4.354 4.170 0.003 0.000 0.333 404 I C 1.004 177.014 176.117 -0.178 0.000 1.566 404 I CA -0.451 60.793 61.300 -0.093 0.000 1.129 404 I CB 0.158 38.021 38.000 -0.228 0.000 1.218 404 I HN 0.191 nan 8.210 nan 0.000 0.456 405 S N -0.436 115.200 115.700 -0.106 0.000 2.474 405 S HA 0.075 4.547 4.470 0.003 0.000 0.235 405 S C 0.856 175.418 174.600 -0.064 0.000 0.997 405 S CA 0.375 58.519 58.200 -0.093 0.000 0.949 405 S CB -0.290 62.898 63.200 -0.021 0.000 0.766 405 S HN 0.597 nan 8.310 nan 0.000 0.517 406 Q N 0.209 119.985 119.800 -0.041 0.000 2.416 406 Q HA 0.425 4.767 4.340 0.003 0.000 0.279 406 Q C -2.307 173.684 176.000 -0.014 0.000 1.101 406 Q CA -2.323 53.468 55.803 -0.021 0.000 0.830 406 Q CB 1.086 29.822 28.738 -0.003 0.000 1.402 406 Q HN -0.033 nan 8.270 nan 0.000 0.445 407 P HA -0.189 nan 4.420 nan 0.000 0.216 407 P C -0.142 177.154 177.300 -0.008 0.000 1.157 407 P CA 1.367 64.451 63.100 -0.027 0.000 0.880 407 P CB 0.330 32.002 31.700 -0.046 0.000 0.791 408 E N 0.265 120.465 120.200 0.000 0.000 2.180 408 E HA 0.146 4.497 4.350 0.003 0.000 0.283 408 E C -2.214 174.420 176.600 0.057 0.000 1.061 408 E CA -2.585 53.826 56.400 0.019 0.000 0.861 408 E CB 0.276 29.984 29.700 0.012 0.000 1.056 408 E HN 0.063 nan 8.360 nan 0.000 0.407 409 P HA 0.057 nan 4.420 nan 0.000 0.269 409 P C -1.199 176.215 177.300 0.190 0.000 1.215 409 P CA -0.081 63.089 63.100 0.117 0.000 0.780 409 P CB 0.560 32.267 31.700 0.011 0.000 0.898 410 K N 2.093 122.634 120.400 0.234 0.000 2.323 410 K HA 0.383 4.704 4.320 0.003 0.000 0.259 410 K C -0.740 175.985 176.600 0.209 0.000 0.947 410 K CA -1.014 55.391 56.287 0.197 0.000 0.819 410 K CB 1.440 34.002 32.500 0.103 0.000 1.109 410 K HN 0.328 nan 8.250 nan 0.000 0.429 411 L N 4.769 126.059 121.223 0.112 0.000 2.315 411 L HA 0.166 4.508 4.340 0.003 0.000 0.283 411 L C 0.675 177.466 176.870 -0.133 0.000 1.089 411 L CA 0.384 55.095 54.840 -0.215 0.000 0.833 411 L CB 0.071 42.017 42.059 -0.189 0.000 1.170 411 L HN 0.680 nan 8.230 nan 0.000 0.442 412 L N 4.913 126.044 121.223 -0.154 0.000 2.253 412 L HA 0.250 4.591 4.340 0.003 0.000 0.205 412 L C 0.811 177.641 176.870 -0.067 0.000 1.078 412 L CA 0.263 55.066 54.840 -0.062 0.000 0.805 412 L CB -0.312 41.745 42.059 -0.005 0.000 0.963 412 L HN 0.777 nan 8.230 nan 0.000 0.459 413 R N -1.669 118.765 120.500 -0.110 0.000 2.774 413 R HA 0.394 4.736 4.340 0.003 0.000 0.279 413 R C -1.550 174.682 176.300 -0.114 0.000 1.022 413 R CA -0.728 55.322 56.100 -0.083 0.000 0.855 413 R CB 1.020 31.297 30.300 -0.038 0.000 1.279 413 R HN -0.311 nan 8.270 nan 0.000 0.485 414 T N 1.747 116.249 114.554 -0.086 0.000 2.824 414 T HA 0.492 4.843 4.350 0.003 0.000 0.282 414 T C -0.182 174.471 174.700 -0.078 0.000 0.993 414 T CA -0.645 61.402 62.100 -0.089 0.000 0.967 414 T CB 1.051 69.873 68.868 -0.077 0.000 0.960 414 T HN 0.381 nan 8.240 nan 0.000 0.441 415 I N 3.696 124.204 120.570 -0.105 0.000 2.291 415 I HA 0.209 4.381 4.170 0.003 0.000 0.290 415 I C 0.430 176.460 176.117 -0.146 0.000 1.050 415 I CA -0.702 60.514 61.300 -0.141 0.000 1.245 415 I CB 0.592 38.443 38.000 -0.248 0.000 1.405 415 I HN 0.434 nan 8.210 nan 0.000 0.478 416 E N 5.068 125.212 120.200 -0.093 0.000 2.313 416 E HA 0.246 4.598 4.350 0.003 0.000 0.276 416 E C 0.938 177.499 176.600 -0.066 0.000 1.031 416 E CA -0.096 56.261 56.400 -0.072 0.000 0.857 416 E CB 1.294 30.968 29.700 -0.043 0.000 1.040 416 E HN 0.868 nan 8.360 nan 0.000 0.408 417 G N 2.289 111.056 108.800 -0.055 0.000 2.221 417 G HA2 -0.319 3.643 3.960 0.003 0.000 0.265 417 G HA3 -0.319 3.643 3.960 0.003 0.000 0.265 417 G C 0.920 175.826 174.900 0.011 0.000 1.041 417 G CA 0.431 45.519 45.100 -0.021 0.000 0.807 417 G HN 0.622 nan 8.290 nan 0.000 0.502 418 A N -1.351 121.427 122.820 -0.069 0.000 2.067 418 A HA 0.644 4.966 4.320 0.003 0.000 0.219 418 A C 1.544 179.295 177.584 0.279 0.000 1.158 418 A CA 2.201 54.201 52.037 -0.062 0.000 0.661 418 A CB 0.025 18.797 19.000 -0.380 0.000 0.801 418 A HN 2.420 nan 8.150 nan 0.000 0.452 419 A N -1.935 120.980 122.820 0.157 0.000 2.601 419 A HA 0.602 4.923 4.320 0.003 0.000 0.291 419 A C 0.085 177.715 177.584 0.076 0.000 1.075 419 A CA -0.077 52.061 52.037 0.169 0.000 0.671 419 A CB 0.209 19.245 19.000 0.059 0.000 1.277 419 A HN 0.086 nan 8.150 nan 0.000 0.417 420 E N -0.202 120.036 120.200 0.063 0.000 2.140 420 E HA 0.332 4.684 4.350 0.003 0.000 0.191 420 E C 0.514 177.109 176.600 -0.008 0.000 0.973 420 E CA 1.000 57.418 56.400 0.030 0.000 0.829 420 E CB 0.381 30.112 29.700 0.051 0.000 0.781 420 E HN 0.885 nan 8.360 nan 0.000 0.466 421 A N 1.271 124.074 122.820 -0.029 0.000 3.158 421 A HA 0.306 4.628 4.320 0.003 0.000 0.302 421 A C -0.823 176.695 177.584 -0.110 0.000 1.162 421 A CA -0.435 51.560 52.037 -0.069 0.000 0.824 421 A CB 1.049 20.030 19.000 -0.033 0.000 1.322 421 A HN -0.003 nan 8.150 nan 0.000 0.510 422 S N 1.158 116.784 115.700 -0.122 0.000 2.482 422 S HA 0.708 5.179 4.470 0.003 0.000 0.303 422 S C 0.137 174.628 174.600 -0.182 0.000 1.091 422 S CA -0.488 57.627 58.200 -0.142 0.000 1.057 422 S CB 0.777 63.919 63.200 -0.095 0.000 1.031 422 S HN 0.582 nan 8.310 nan 0.000 0.485 423 L N 3.725 124.810 121.223 -0.230 0.000 3.014 423 L HA 0.466 4.808 4.340 0.003 0.000 0.263 423 L C 0.334 177.111 176.870 -0.156 0.000 1.207 423 L CA 0.013 54.697 54.840 -0.261 0.000 1.017 423 L CB 0.326 42.087 42.059 -0.497 0.000 1.360 423 L HN 0.621 nan 8.230 nan 0.000 0.560 424 Q N 0.909 120.642 119.800 -0.112 0.000 2.268 424 Q HA 0.456 4.798 4.340 0.003 0.000 0.266 424 Q C -2.007 173.977 176.000 -0.027 0.000 1.006 424 Q CA -0.165 55.606 55.803 -0.053 0.000 0.824 424 Q CB 3.567 32.268 28.738 -0.061 0.000 1.306 424 Q HN -0.064 nan 8.270 nan 0.000 0.424 425 V N 3.721 123.630 119.914 -0.009 0.000 2.735 425 V HA 0.630 4.751 4.120 0.003 0.000 0.310 425 V C -1.611 174.475 176.094 -0.013 0.000 1.061 425 V CA -0.131 62.156 62.300 -0.022 0.000 0.913 425 V CB 2.335 34.114 31.823 -0.073 0.000 1.005 425 V HN 0.907 nan 8.190 nan 0.000 0.428 426 Q N 4.173 123.976 119.800 0.004 0.000 2.345 426 Q HA 0.492 4.834 4.340 0.003 0.000 0.275 426 Q C -1.672 174.358 176.000 0.050 0.000 1.063 426 Q CA -0.510 55.328 55.803 0.059 0.000 0.819 426 Q CB 2.976 31.784 28.738 0.116 0.000 1.356 426 Q HN 0.693 nan 8.270 nan 0.000 0.418 427 F N 0.639 120.654 119.950 0.110 0.000 2.418 427 F HA 0.117 4.646 4.527 0.003 0.000 0.341 427 F C 0.760 176.706 175.800 0.244 0.000 1.120 427 F CA -0.022 58.056 58.000 0.132 0.000 1.232 427 F CB 0.488 39.514 39.000 0.044 0.000 1.175 427 F HN 0.545 nan 8.300 nan 0.000 0.569 428 H N 4.366 123.703 119.070 0.445 0.000 2.929 428 H HA 0.126 4.684 4.556 0.003 0.000 0.317 428 H C -2.087 173.398 175.328 0.263 0.000 1.031 428 H CA -1.396 54.896 56.048 0.406 0.000 1.466 428 H CB 0.436 30.412 29.762 0.357 0.000 1.482 428 H HN 0.185 nan 8.280 nan 0.000 0.561 429 P HA -0.026 nan 4.420 nan 0.000 0.268 429 P C -0.947 176.487 177.300 0.223 0.000 1.205 429 P CA -0.002 63.183 63.100 0.141 0.000 0.771 429 P CB 1.115 32.824 31.700 0.015 0.000 0.858 430 V N 2.896 122.888 119.914 0.131 0.000 2.540 430 V HA 0.570 4.692 4.120 0.003 0.000 0.302 430 V C 1.048 177.174 176.094 0.053 0.000 1.035 430 V CA 0.552 62.913 62.300 0.102 0.000 0.873 430 V CB 0.838 32.710 31.823 0.082 0.000 0.992 430 V HN 1.067 nan 8.190 nan 0.000 0.428 431 G N 3.936 112.766 108.800 0.049 0.000 2.596 431 G HA2 0.145 4.106 3.960 0.003 0.000 0.295 431 G HA3 0.145 4.106 3.960 0.003 0.000 0.295 431 G C 1.061 175.975 174.900 0.024 0.000 1.240 431 G CA 0.628 45.746 45.100 0.030 0.000 0.985 431 G HN 2.410 nan 8.290 nan 0.000 0.555 432 G N -3.067 105.741 108.800 0.013 0.000 2.175 432 G HA2 0.006 3.967 3.960 0.003 0.000 0.244 432 G HA3 0.006 3.967 3.960 0.003 0.000 0.244 432 G C 0.816 175.724 174.900 0.014 0.000 0.982 432 G CA 1.448 46.554 45.100 0.010 0.000 0.641 432 G HN 1.914 nan 8.290 nan 0.000 0.527 433 T N 0.000 114.563 114.554 0.016 0.000 3.816 433 T HA 0.000 4.352 4.350 0.003 0.000 0.228 433 T CA 0.000 62.110 62.100 0.017 0.000 1.349 433 T CB 0.000 68.878 68.868 0.016 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658