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 2agw_1_B DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVGG T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.304 176.300 0.007 0.000 0.893 73 R CA 0.000 56.103 56.100 0.006 0.000 0.921 73 R CB 0.000 30.302 30.300 0.004 0.000 0.687 74 E N 0.996 121.201 120.200 0.008 0.000 2.212 74 E HA 0.542 4.894 4.350 0.003 0.000 0.270 74 E C -1.392 175.216 176.600 0.014 0.000 0.956 74 E CA -0.996 55.410 56.400 0.010 0.000 0.825 74 E CB 3.039 32.743 29.700 0.008 0.000 1.167 74 E HN 0.003 nan 8.360 nan 0.000 0.400 75 V N 2.624 122.550 119.914 0.020 0.000 2.623 75 V HA 0.169 4.291 4.120 0.003 0.000 0.304 75 V C -0.832 175.285 176.094 0.037 0.000 1.054 75 V CA -0.893 61.423 62.300 0.026 0.000 0.882 75 V CB 1.695 33.534 31.823 0.026 0.000 1.002 75 V HN 0.510 nan 8.190 nan 0.000 0.424 76 L N 5.722 126.968 121.223 0.038 0.000 2.410 76 L HA 0.612 4.954 4.340 0.003 0.000 0.273 76 L C 0.522 177.435 176.870 0.073 0.000 1.144 76 L CA 1.018 55.889 54.840 0.052 0.000 0.863 76 L CB 0.890 42.974 42.059 0.041 0.000 1.140 76 L HN 0.967 nan 8.230 nan 0.000 0.463 77 T N 1.864 116.494 114.554 0.127 0.000 2.908 77 T HA 0.907 5.259 4.350 0.003 0.000 0.290 77 T C 0.060 174.878 174.700 0.196 0.000 1.034 77 T CA -0.271 61.916 62.100 0.146 0.000 1.010 77 T CB 1.614 70.589 68.868 0.179 0.000 1.068 77 T HN 0.763 nan 8.240 nan 0.000 0.481 78 G N -1.226 107.594 108.800 0.034 0.000 2.938 78 G HA2 0.607 4.569 3.960 0.003 0.000 0.258 78 G HA3 0.607 4.569 3.960 0.003 0.000 0.258 78 G C 0.788 175.500 174.900 -0.313 0.000 1.356 78 G CA -0.579 44.516 45.100 -0.009 0.000 1.052 78 G HN 1.973 nan 8.290 nan 0.000 0.550 79 G N -1.628 107.056 108.800 -0.193 0.000 2.141 79 G HA2 -0.212 3.750 3.960 0.003 0.000 0.242 79 G HA3 -0.212 3.750 3.960 0.003 0.000 0.242 79 G C 0.326 175.077 174.900 -0.249 0.000 0.982 79 G CA 0.443 45.417 45.100 -0.211 0.000 0.662 79 G HN 0.800 nan 8.290 nan 0.000 0.527 80 H N 0.463 119.551 119.070 0.030 0.000 2.505 80 H HA 0.584 5.142 4.556 0.003 0.000 0.355 80 H C 0.461 175.805 175.328 0.027 0.000 1.179 80 H CA 0.453 56.515 56.048 0.023 0.000 1.343 80 H CB 1.416 31.189 29.762 0.018 0.000 1.501 80 H HN 0.211 nan 8.280 nan 0.000 0.569 81 S N 0.475 116.267 115.700 0.154 0.000 2.672 81 S HA 0.178 4.650 4.470 0.003 0.000 0.276 81 S C 0.273 174.915 174.600 0.069 0.000 1.207 81 S CA -0.895 57.359 58.200 0.091 0.000 1.002 81 S CB 1.417 64.653 63.200 0.060 0.000 0.998 81 S HN 0.291 nan 8.310 nan 0.000 0.542 82 V N 3.005 122.943 119.914 0.039 0.000 2.694 82 V HA -0.018 4.104 4.120 0.003 0.000 0.306 82 V C 1.637 177.720 176.094 -0.018 0.000 1.054 82 V CA 0.695 62.993 62.300 -0.003 0.000 1.161 82 V CB 0.860 32.672 31.823 -0.018 0.000 0.916 82 V HN 1.135 nan 8.190 nan 0.000 0.490 83 S N 3.337 119.014 115.700 -0.038 0.000 2.428 83 S HA 0.136 4.608 4.470 0.003 0.000 0.230 83 S C 0.816 175.389 174.600 -0.046 0.000 1.014 83 S CA 0.435 58.611 58.200 -0.039 0.000 0.957 83 S CB 0.029 63.200 63.200 -0.048 0.000 0.784 83 S HN 1.074 nan 8.310 nan 0.000 0.499 84 A N 2.669 125.453 122.820 -0.061 0.000 2.306 84 A HA 0.773 5.095 4.320 0.003 0.000 0.330 84 A C -2.618 174.925 177.584 -0.070 0.000 1.146 84 A CA -2.230 49.766 52.037 -0.068 0.000 0.827 84 A CB 0.506 19.455 19.000 -0.085 0.000 1.178 84 A HN 0.314 nan 8.150 nan 0.000 0.490 85 P HA 0.144 nan 4.420 nan 0.000 0.274 85 P C 0.211 177.451 177.300 -0.100 0.000 1.246 85 P CA -0.130 62.928 63.100 -0.069 0.000 0.795 85 P CB 0.574 32.245 31.700 -0.048 0.000 1.006 86 Q N 0.632 120.336 119.800 -0.159 0.000 2.112 86 Q HA -0.213 4.129 4.340 0.003 0.000 0.206 86 Q C 1.752 177.672 176.000 -0.132 0.000 0.987 86 Q CA 1.650 57.249 55.803 -0.341 0.000 0.858 86 Q CB -0.178 28.229 28.738 -0.551 0.000 0.905 86 Q HN 0.612 nan 8.270 nan 0.000 0.420 87 E N 0.294 120.487 120.200 -0.012 0.000 2.472 87 E HA -0.161 4.191 4.350 0.003 0.000 0.200 87 E C 0.613 177.335 176.600 0.203 0.000 1.046 87 E CA 0.838 57.307 56.400 0.115 0.000 0.871 87 E CB -0.112 29.638 29.700 0.085 0.000 0.806 87 E HN 0.308 nan 8.360 nan 0.000 0.533 88 N N 0.573 119.316 118.700 0.071 0.000 2.299 88 N HA 0.066 4.808 4.740 0.003 0.000 0.187 88 N C -0.046 175.530 175.510 0.110 0.000 1.099 88 N CA 0.099 53.123 53.050 -0.043 0.000 0.867 88 N CB 0.334 38.723 38.487 -0.163 0.000 0.974 88 N HN 0.145 nan 8.380 nan 0.000 0.477 89 R N 0.767 121.358 120.500 0.153 0.000 2.404 89 R HA 0.526 4.868 4.340 0.003 0.000 0.291 89 R C 0.141 176.470 176.300 0.050 0.000 1.025 89 R CA -0.442 55.671 56.100 0.023 0.000 0.991 89 R CB 1.471 31.716 30.300 -0.091 0.000 1.053 89 R HN 0.118 nan 8.270 nan 0.000 0.479 90 I N -1.693 118.762 120.570 -0.192 0.000 3.042 90 I HA 0.516 4.688 4.170 0.003 0.000 0.310 90 I C -1.397 174.406 176.117 -0.523 0.000 1.117 90 I CA -1.328 59.810 61.300 -0.270 0.000 1.003 90 I CB 2.099 39.948 38.000 -0.252 0.000 1.228 90 I HN 0.442 nan 8.210 nan 0.000 0.443 91 Y N 2.874 123.182 120.300 0.014 0.000 2.326 91 Y HA 0.593 5.145 4.550 0.003 0.000 0.329 91 Y C -0.547 175.363 175.900 0.016 0.000 0.973 91 Y CA -0.927 57.189 58.100 0.028 0.000 1.162 91 Y CB 2.173 40.638 38.460 0.008 0.000 1.147 91 Y HN 0.271 nan 8.280 nan 0.000 0.456 92 V N 5.207 125.218 119.914 0.161 0.000 2.328 92 V HA 0.242 4.364 4.120 0.003 0.000 0.278 92 V C -0.096 176.021 176.094 0.039 0.000 1.021 92 V CA -0.726 61.634 62.300 0.100 0.000 0.838 92 V CB 1.186 33.104 31.823 0.158 0.000 0.999 92 V HN 0.700 nan 8.190 nan 0.000 0.447 93 M N 4.881 124.471 119.600 -0.018 0.000 2.201 93 M HA 0.339 4.821 4.480 0.003 0.000 0.345 93 M C -0.361 175.855 176.300 -0.140 0.000 1.352 93 M CA -0.256 54.993 55.300 -0.085 0.000 1.218 93 M CB 0.048 32.592 32.600 -0.093 0.000 1.512 93 M HN 0.563 nan 8.290 nan 0.000 0.447 94 D N 2.309 122.587 120.400 -0.204 0.000 2.380 94 D HA 0.160 4.802 4.640 0.003 0.000 0.230 94 D C 0.857 177.055 176.300 -0.169 0.000 1.154 94 D CA 0.184 54.060 54.000 -0.206 0.000 0.859 94 D CB 0.999 41.595 40.800 -0.339 0.000 1.045 94 D HN 0.751 nan 8.370 nan 0.000 0.495 95 S N 2.149 117.765 115.700 -0.140 0.000 2.423 95 S HA -0.129 4.343 4.470 0.003 0.000 0.231 95 S C 1.133 175.692 174.600 -0.068 0.000 1.014 95 S CA 0.436 58.562 58.200 -0.122 0.000 0.965 95 S CB -0.409 62.733 63.200 -0.096 0.000 0.785 95 S HN 0.500 nan 8.310 nan 0.000 0.495 96 V N 1.727 121.622 119.914 -0.031 0.000 5.830 96 V HA -0.236 3.886 4.120 0.003 0.000 0.274 96 V C 0.805 176.910 176.094 0.018 0.000 0.632 96 V CA 0.945 63.254 62.300 0.014 0.000 0.594 96 V CB -3.015 28.824 31.823 0.026 0.000 0.249 96 V HN 0.600 nan 8.190 nan 0.000 0.697 97 F N 0.746 120.628 119.950 -0.114 0.000 2.154 97 F HA -0.222 4.299 4.527 -0.010 0.000 0.301 97 F C 2.115 177.832 175.800 -0.139 0.000 1.087 97 F CA 2.554 60.478 58.000 -0.126 0.000 1.274 97 F CB 0.054 38.979 39.000 -0.125 0.000 1.009 97 F HN 0.345 nan 8.300 nan 0.000 0.485 98 M N -1.041 118.486 119.600 -0.122 0.000 2.279 98 M HA -0.153 4.328 4.480 0.003 0.000 0.264 98 M C 0.156 175.977 176.300 -0.799 0.000 1.062 98 M CA 1.544 56.607 55.300 -0.394 0.000 1.099 98 M CB -0.946 31.461 32.600 -0.321 0.000 1.394 98 M HN 0.140 nan 8.290 nan 0.000 0.426 99 H N -0.462 118.563 119.070 -0.076 0.000 2.514 99 H HA 0.191 4.750 4.556 0.005 0.000 0.226 99 H C 0.627 175.922 175.328 -0.055 0.000 1.421 99 H CA -0.418 55.598 56.048 -0.053 0.000 1.394 99 H CB 0.324 30.075 29.762 -0.019 0.000 1.701 99 H HN 0.094 nan 8.280 nan 0.000 0.515 100 L N 2.066 123.250 121.223 -0.066 0.000 2.362 100 L HA -0.074 4.268 4.340 0.003 0.000 0.219 100 L C 2.225 179.102 176.870 0.011 0.000 1.134 100 L CA 1.699 56.468 54.840 -0.117 0.000 0.807 100 L CB -0.342 41.541 42.059 -0.294 0.000 0.927 100 L HN 0.426 nan 8.230 nan 0.000 0.447 101 T N -4.194 110.469 114.554 0.182 0.000 3.163 101 T HA -0.079 4.273 4.350 0.003 0.000 0.260 101 T C 1.187 175.955 174.700 0.113 0.000 1.156 101 T CA 0.743 62.981 62.100 0.230 0.000 1.072 101 T CB -0.290 68.695 68.868 0.195 0.000 0.937 101 T HN 0.491 nan 8.240 nan 0.000 0.528 102 E N 1.838 122.082 120.200 0.074 0.000 3.385 102 E HA 0.224 4.576 4.350 0.003 0.000 0.206 102 E C -0.096 176.512 176.600 0.013 0.000 0.997 102 E CA -0.370 56.061 56.400 0.051 0.000 1.278 102 E CB 0.506 30.241 29.700 0.060 0.000 1.165 102 E HN 0.629 nan 8.360 nan 0.000 0.452 103 S N 1.238 116.918 115.700 -0.033 0.000 2.576 103 S HA 0.286 4.758 4.470 0.003 0.000 0.272 103 S C 0.207 174.756 174.600 -0.085 0.000 1.352 103 S CA -0.461 57.688 58.200 -0.085 0.000 1.021 103 S CB 1.108 64.224 63.200 -0.141 0.000 0.887 103 S HN 0.385 nan 8.310 nan 0.000 0.542 104 R N -0.438 119.981 120.500 -0.137 0.000 2.712 104 R HA 0.455 4.797 4.340 0.003 0.000 0.272 104 R C -2.214 173.964 176.300 -0.204 0.000 1.032 104 R CA -0.883 55.134 56.100 -0.138 0.000 0.874 104 R CB 0.363 30.629 30.300 -0.057 0.000 1.256 104 R HN 0.496 nan 8.270 nan 0.000 0.468 105 V N 2.417 122.251 119.914 -0.133 0.000 2.407 105 V HA 0.349 4.471 4.120 0.003 0.000 0.278 105 V C -0.249 175.881 176.094 0.060 0.000 1.037 105 V CA -0.661 61.603 62.300 -0.061 0.000 0.900 105 V CB 0.854 32.664 31.823 -0.021 0.000 0.983 105 V HN 0.561 nan 8.190 nan 0.000 0.459 106 H N 3.049 122.177 119.070 0.097 0.000 2.517 106 H HA 0.502 5.061 4.556 0.005 0.000 0.317 106 H C -0.384 174.909 175.328 -0.058 0.000 1.080 106 H CA -0.713 55.385 56.048 0.083 0.000 1.301 106 H CB 1.774 31.742 29.762 0.344 0.000 1.425 106 H HN 0.414 nan 8.280 nan 0.000 0.471 107 V N 5.570 125.327 119.914 -0.263 0.000 2.383 107 V HA 0.223 4.345 4.120 0.003 0.000 0.275 107 V C -0.416 175.328 176.094 -0.583 0.000 1.036 107 V CA -0.547 61.517 62.300 -0.394 0.000 0.889 107 V CB 0.053 31.664 31.823 -0.354 0.000 0.985 107 V HN 0.611 nan 8.190 nan 0.000 0.459 108 Y N 1.460 121.585 120.300 -0.293 0.000 2.524 108 Y HA 0.432 4.984 4.550 0.003 0.000 0.344 108 Y C 0.168 175.978 175.900 -0.151 0.000 1.012 108 Y CA -0.882 57.112 58.100 -0.178 0.000 1.068 108 Y CB 1.861 40.280 38.460 -0.068 0.000 1.249 108 Y HN 0.557 nan 8.280 nan 0.000 0.468 109 D N 1.682 122.122 120.400 0.066 0.000 2.347 109 D HA -0.002 4.640 4.640 0.003 0.000 0.235 109 D C 0.360 176.677 176.300 0.029 0.000 1.149 109 D CA -0.217 53.776 54.000 -0.012 0.000 0.850 109 D CB 0.595 41.358 40.800 -0.063 0.000 1.061 109 D HN 0.619 nan 8.370 nan 0.000 0.487 110 Y N 1.901 122.217 120.300 0.027 0.000 2.497 110 Y HA -0.079 4.473 4.550 0.004 0.000 0.292 110 Y C 1.925 177.845 175.900 0.033 0.000 1.137 110 Y CA 1.290 59.402 58.100 0.019 0.000 1.285 110 Y CB -0.684 37.794 38.460 0.031 0.000 0.991 110 Y HN 0.290 nan 8.280 nan 0.000 0.556 111 T N -1.629 112.640 114.554 -0.475 0.000 2.985 111 T HA -0.062 4.290 4.350 0.003 0.000 0.266 111 T C 1.030 175.662 174.700 -0.114 0.000 1.076 111 T CA 1.043 62.945 62.100 -0.330 0.000 1.135 111 T CB -0.438 68.198 68.868 -0.387 0.000 0.890 111 T HN 0.614 nan 8.240 nan 0.000 0.480 112 N N -0.329 118.325 118.700 -0.077 0.000 2.082 112 N HA 0.259 5.001 4.740 0.003 0.000 0.228 112 N C 1.302 176.821 175.510 0.015 0.000 1.341 112 N CA 0.321 53.355 53.050 -0.027 0.000 0.873 112 N CB 0.030 38.497 38.487 -0.034 0.000 1.137 112 N HN 0.517 nan 8.380 nan 0.000 0.505 113 G N 0.770 109.597 108.800 0.044 0.000 2.162 113 G HA2 -0.369 3.593 3.960 0.003 0.000 0.260 113 G HA3 -0.369 3.593 3.960 0.003 0.000 0.260 113 G C -0.140 174.901 174.900 0.235 0.000 0.976 113 G CA 0.499 45.658 45.100 0.099 0.000 0.655 113 G HN 0.667 nan 8.290 nan 0.000 0.533 114 K N 0.011 120.507 120.400 0.161 0.000 2.350 114 K HA 0.428 4.750 4.320 0.003 0.000 0.279 114 K C -0.061 176.609 176.600 0.115 0.000 1.027 114 K CA -0.815 55.554 56.287 0.136 0.000 0.969 114 K CB 0.114 32.635 32.500 0.034 0.000 0.954 114 K HN 0.080 nan 8.250 nan 0.000 0.474 115 F N 5.818 125.673 119.950 -0.158 0.000 2.467 115 F HA 0.108 4.636 4.527 0.002 0.000 0.362 115 F C 0.379 175.982 175.800 -0.329 0.000 1.090 115 F CA -0.022 57.638 58.000 -0.567 0.000 1.202 115 F CB 0.453 39.153 39.000 -0.500 0.000 1.113 115 F HN 0.524 nan 8.300 nan 0.000 0.541 116 L N 4.946 125.664 121.223 -0.842 0.000 2.575 116 L HA 0.488 4.830 4.340 0.003 0.000 0.228 116 L C 1.008 177.561 176.870 -0.529 0.000 1.075 116 L CA 0.384 54.923 54.840 -0.501 0.000 0.867 116 L CB -0.167 41.678 42.059 -0.357 0.000 1.097 116 L HN 0.853 nan 8.230 nan 0.000 0.485 117 G N 0.451 108.661 108.800 -0.983 0.000 2.343 117 G HA2 0.384 4.346 3.960 0.003 0.000 0.289 117 G HA3 0.384 4.346 3.960 0.003 0.000 0.289 117 G C -1.573 173.027 174.900 -0.500 0.000 1.295 117 G CA -0.294 44.492 45.100 -0.523 0.000 0.869 117 G HN -0.037 nan 8.290 nan 0.000 0.522 118 M N -1.845 117.696 119.600 -0.099 0.000 2.682 118 M HA 0.779 5.261 4.480 0.003 0.000 0.272 118 M C -1.771 174.522 176.300 -0.013 0.000 1.232 118 M CA -1.088 54.233 55.300 0.035 0.000 0.849 118 M CB 2.177 34.951 32.600 0.291 0.000 1.695 118 M HN 0.692 nan 8.290 nan 0.000 0.481 119 V N 1.990 121.839 119.914 -0.108 0.000 2.443 119 V HA 0.569 4.691 4.120 0.003 0.000 0.293 119 V C -2.347 173.566 176.094 -0.302 0.000 1.021 119 V CA -1.313 60.742 62.300 -0.408 0.000 0.848 119 V CB 1.865 33.257 31.823 -0.718 0.000 0.998 119 V HN 0.710 nan 8.190 nan 0.000 0.424 120 P HA 0.219 nan 4.420 nan 0.000 0.276 120 P C 0.213 177.479 177.300 -0.057 0.000 1.230 120 P CA 0.060 63.136 63.100 -0.041 0.000 0.776 120 P CB 1.091 32.849 31.700 0.096 0.000 0.888 121 T N -0.822 113.702 114.554 -0.050 0.000 3.393 121 T HA 0.531 4.883 4.350 0.003 0.000 0.298 121 T C 0.732 175.380 174.700 -0.087 0.000 1.004 121 T CA 0.272 62.334 62.100 -0.063 0.000 0.956 121 T CB -0.432 68.371 68.868 -0.108 0.000 1.182 121 T HN 0.598 nan 8.240 nan 0.000 0.497 122 A N 1.897 124.689 122.820 -0.046 0.000 5.578 122 A HA -0.176 4.146 4.320 0.003 0.000 0.312 122 A C -0.015 177.560 177.584 -0.015 0.000 1.861 122 A CA 0.856 52.854 52.037 -0.065 0.000 0.719 122 A CB -1.735 17.063 19.000 -0.336 0.000 1.323 122 A HN 1.116 nan 8.150 nan 0.000 0.387 123 F N 2.352 122.203 119.950 -0.165 0.000 2.444 123 F HA 0.482 5.002 4.527 -0.011 0.000 0.360 123 F C 0.979 176.738 175.800 -0.068 0.000 1.106 123 F CA 0.514 58.462 58.000 -0.088 0.000 1.170 123 F CB -0.172 38.796 39.000 -0.054 0.000 1.113 123 F HN 0.983 nan 8.300 nan 0.000 0.521 124 N N 3.740 122.063 118.700 -0.628 0.000 2.688 124 N HA -0.188 4.554 4.740 0.003 0.000 0.258 124 N C -0.099 175.306 175.510 -0.176 0.000 1.016 124 N CA 0.743 53.499 53.050 -0.490 0.000 0.747 124 N CB -0.905 37.167 38.487 -0.692 0.000 0.895 124 N HN 0.997 nan 8.380 nan 0.000 0.543 125 G N 0.844 109.549 108.800 -0.159 0.000 2.554 125 G HA2 0.233 4.195 3.960 0.003 0.000 0.238 125 G HA3 0.233 4.195 3.960 0.003 0.000 0.238 125 G C -0.405 174.431 174.900 -0.106 0.000 1.259 125 G CA -0.188 44.853 45.100 -0.098 0.000 0.843 125 G HN 0.626 nan 8.290 nan 0.000 0.582 126 H N -0.913 118.022 119.070 -0.226 0.000 2.731 126 H HA 0.651 5.207 4.556 -0.001 0.000 0.368 126 H C -0.949 174.328 175.328 -0.084 0.000 1.168 126 H CA -0.654 55.285 56.048 -0.180 0.000 1.181 126 H CB 2.616 32.192 29.762 -0.309 0.000 1.743 126 H HN 0.424 nan 8.280 nan 0.000 0.547 127 V N 1.819 121.893 119.914 0.266 0.000 3.012 127 V HA 0.313 4.435 4.120 0.003 0.000 0.307 127 V C -1.628 174.662 176.094 0.326 0.000 1.166 127 V CA -0.426 62.053 62.300 0.299 0.000 0.974 127 V CB 2.464 34.322 31.823 0.058 0.000 1.040 127 V HN 0.990 nan 8.190 nan 0.000 0.428 128 Q N 3.678 123.605 119.800 0.211 0.000 2.534 128 Q HA 0.782 5.124 4.340 0.003 0.000 0.290 128 Q C -2.184 173.689 176.000 -0.211 0.000 0.991 128 Q CA -0.903 54.882 55.803 -0.029 0.000 0.783 128 Q CB 2.394 31.069 28.738 -0.106 0.000 1.470 128 Q HN 0.494 nan 8.270 nan 0.000 0.406 129 V N 1.750 121.473 119.914 -0.319 0.000 2.532 129 V HA 0.401 4.523 4.120 0.003 0.000 0.295 129 V C 0.233 176.065 176.094 -0.437 0.000 1.041 129 V CA -0.453 61.557 62.300 -0.483 0.000 0.926 129 V CB 1.531 33.014 31.823 -0.567 0.000 0.992 129 V HN 0.919 nan 8.190 nan 0.000 0.457 130 S N 3.214 118.543 115.700 -0.619 0.000 2.558 130 S HA 0.035 4.507 4.470 0.003 0.000 0.288 130 S C 0.965 175.449 174.600 -0.194 0.000 1.318 130 S CA -0.294 57.652 58.200 -0.424 0.000 1.056 130 S CB 0.222 63.158 63.200 -0.440 0.000 0.853 130 S HN 0.696 nan 8.310 nan 0.000 0.505 131 N N 2.275 120.930 118.700 -0.076 0.000 2.205 131 N HA -0.134 4.608 4.740 0.003 0.000 0.186 131 N C 1.131 176.623 175.510 -0.030 0.000 1.015 131 N CA 1.586 54.611 53.050 -0.042 0.000 0.862 131 N CB -0.577 37.906 38.487 -0.006 0.000 0.986 131 N HN 0.949 nan 8.380 nan 0.000 0.429 132 D N -0.993 119.390 120.400 -0.028 0.000 2.363 132 D HA 0.061 4.703 4.640 0.003 0.000 0.226 132 D C 1.251 177.560 176.300 0.015 0.000 1.020 132 D CA 0.790 54.789 54.000 -0.002 0.000 0.892 132 D CB -0.450 40.352 40.800 0.003 0.000 0.900 132 D HN 0.227 nan 8.370 nan 0.000 0.531 133 G N 0.496 109.283 108.800 -0.021 0.000 2.179 133 G HA2 -0.388 3.574 3.960 0.003 0.000 0.260 133 G HA3 -0.388 3.574 3.960 0.003 0.000 0.260 133 G C 1.106 176.084 174.900 0.131 0.000 0.977 133 G CA 0.581 45.721 45.100 0.065 0.000 0.641 133 G HN 0.481 nan 8.290 nan 0.000 0.533 134 K N -0.724 119.690 120.400 0.023 0.000 2.284 134 K HA 0.142 4.464 4.320 0.003 0.000 0.198 134 K C 0.756 177.361 176.600 0.008 0.000 1.048 134 K CA 0.627 56.938 56.287 0.041 0.000 0.987 134 K CB 0.149 32.661 32.500 0.021 0.000 0.800 134 K HN 0.161 nan 8.250 nan 0.000 0.486 135 K N 0.822 121.155 120.400 -0.112 0.000 2.435 135 K HA 0.434 4.756 4.320 0.003 0.000 0.251 135 K C -0.640 175.751 176.600 -0.349 0.000 0.954 135 K CA -0.574 55.617 56.287 -0.159 0.000 0.820 135 K CB 2.243 34.656 32.500 -0.146 0.000 1.292 135 K HN -0.085 nan 8.250 nan 0.000 0.436 136 I N 2.284 122.746 120.570 -0.180 0.000 2.377 136 I HA 0.322 4.494 4.170 0.003 0.000 0.293 136 I C -0.581 175.532 176.117 -0.006 0.000 0.987 136 I CA -0.866 60.300 61.300 -0.224 0.000 1.185 136 I CB 0.797 38.719 38.000 -0.131 0.000 1.341 136 I HN 0.372 nan 8.210 nan 0.000 0.455 137 Y N 3.901 124.255 120.300 0.091 0.000 2.330 137 Y HA 0.452 5.003 4.550 0.003 0.000 0.336 137 Y C 0.742 176.851 175.900 0.349 0.000 1.036 137 Y CA -0.958 57.286 58.100 0.240 0.000 1.125 137 Y CB 1.877 40.437 38.460 0.167 0.000 1.194 137 Y HN 0.502 nan 8.280 nan 0.000 0.469 138 T N 1.258 116.112 114.554 0.499 0.000 2.932 138 T HA 0.676 5.028 4.350 0.003 0.000 0.289 138 T C -0.736 174.026 174.700 0.104 0.000 1.039 138 T CA -1.021 61.237 62.100 0.263 0.000 1.024 138 T CB 2.150 71.082 68.868 0.107 0.000 1.090 138 T HN 0.706 nan 8.240 nan 0.000 0.496 139 M N 2.087 121.509 119.600 -0.296 0.000 2.327 139 M HA 0.613 5.095 4.480 0.003 0.000 0.298 139 M C -1.119 175.054 176.300 -0.213 0.000 1.065 139 M CA -0.150 54.912 55.300 -0.397 0.000 0.916 139 M CB 1.977 33.945 32.600 -1.052 0.000 1.630 139 M HN 1.039 nan 8.290 nan 0.000 0.442 140 T N 1.562 116.044 114.554 -0.119 0.000 2.711 140 T HA 0.610 4.962 4.350 0.003 0.000 0.302 140 T C -1.562 173.062 174.700 -0.127 0.000 1.373 140 T CA -0.332 61.689 62.100 -0.132 0.000 1.000 140 T CB 2.164 70.912 68.868 -0.202 0.000 1.483 140 T HN 0.698 nan 8.240 nan 0.000 0.499 141 T N 2.106 116.571 114.554 -0.148 0.000 2.848 141 T HA 0.695 5.047 4.350 0.003 0.000 0.285 141 T C -1.592 172.943 174.700 -0.274 0.000 0.995 141 T CA -0.241 61.792 62.100 -0.112 0.000 0.970 141 T CB 0.581 69.484 68.868 0.057 0.000 0.976 141 T HN 0.438 nan 8.240 nan 0.000 0.441 142 Y N 1.517 121.779 120.300 -0.063 0.000 2.487 142 Y HA 0.552 5.106 4.550 0.006 0.000 0.337 142 Y C 0.886 176.638 175.900 -0.246 0.000 1.076 142 Y CA -1.002 57.065 58.100 -0.055 0.000 1.115 142 Y CB 1.509 39.949 38.460 -0.033 0.000 1.235 142 Y HN 0.580 nan 8.280 nan 0.000 0.468 143 H N 0.168 119.317 119.070 0.131 0.000 2.865 143 H HA 0.211 4.766 4.556 -0.001 0.000 0.372 143 H C -0.031 175.329 175.328 0.052 0.000 1.173 143 H CA -0.656 55.425 56.048 0.055 0.000 1.147 143 H CB 2.144 31.897 29.762 -0.014 0.000 1.805 143 H HN 0.792 nan 8.280 nan 0.000 0.553 144 E N 0.684 120.971 120.200 0.145 0.000 2.160 144 E HA -0.132 4.220 4.350 0.003 0.000 0.195 144 E C 0.563 177.200 176.600 0.063 0.000 0.991 144 E CA 0.973 57.415 56.400 0.071 0.000 0.810 144 E CB 0.351 30.076 29.700 0.042 0.000 0.742 144 E HN 0.206 nan 8.360 nan 0.000 0.466 145 R N -0.349 120.192 120.500 0.069 0.000 2.690 145 R HA 0.285 4.627 4.340 0.003 0.000 0.419 145 R C 0.697 177.012 176.300 0.025 0.000 1.090 145 R CA -0.135 55.986 56.100 0.036 0.000 1.064 145 R CB 0.104 30.410 30.300 0.012 0.000 1.391 145 R HN 0.204 nan 8.270 nan 0.000 0.586 146 I N -0.778 119.833 120.570 0.068 0.000 4.701 146 I HA -0.467 3.705 4.170 0.003 0.000 0.046 146 I C 1.330 177.374 176.117 -0.122 0.000 0.626 146 I CA 2.497 63.818 61.300 0.036 0.000 0.723 146 I CB -1.458 36.558 38.000 0.026 0.000 0.675 146 I HN 0.244 nan 8.210 nan 0.000 0.157 147 T N 0.382 114.851 114.554 -0.141 0.000 3.086 147 T HA 0.362 4.714 4.350 0.003 0.000 0.250 147 T C 0.360 174.930 174.700 -0.216 0.000 1.074 147 T CA 0.264 62.234 62.100 -0.216 0.000 0.988 147 T CB -0.052 68.736 68.868 -0.134 0.000 0.988 147 T HN 0.750 nan 8.240 nan 0.000 0.530 148 R N -0.779 119.625 120.500 -0.160 0.000 2.752 148 R HA 0.671 5.013 4.340 0.003 0.000 0.271 148 R C -0.145 176.137 176.300 -0.030 0.000 1.026 148 R CA -0.594 55.439 56.100 -0.112 0.000 0.901 148 R CB 0.526 30.788 30.300 -0.063 0.000 1.243 148 R HN 0.377 nan 8.270 nan 0.000 0.463 149 G N 0.935 109.742 108.800 0.012 0.000 2.710 149 G HA2 -0.174 3.788 3.960 0.003 0.000 0.668 149 G HA3 -0.174 3.788 3.960 0.003 0.000 0.668 149 G C -1.221 173.763 174.900 0.140 0.000 1.320 149 G CA -0.279 44.858 45.100 0.062 0.000 0.860 149 G HN 0.775 nan 8.290 nan 0.000 0.538 150 K N 0.125 120.581 120.400 0.094 0.000 2.448 150 K HA 0.241 4.563 4.320 0.003 0.000 0.278 150 K C 0.948 177.576 176.600 0.046 0.000 1.009 150 K CA -0.130 56.201 56.287 0.073 0.000 0.995 150 K CB 0.314 32.829 32.500 0.025 0.000 0.917 150 K HN 0.649 nan 8.250 nan 0.000 0.481 151 R N 2.018 122.497 120.500 -0.034 0.000 2.340 151 R HA 0.100 4.442 4.340 0.003 0.000 0.300 151 R C -1.076 175.117 176.300 -0.179 0.000 1.069 151 R CA -0.041 55.857 56.100 -0.337 0.000 0.984 151 R CB 0.784 30.925 30.300 -0.265 0.000 1.003 151 R HN 0.486 nan 8.270 nan 0.000 0.459 152 S N 3.490 119.091 115.700 -0.165 0.000 2.707 152 S HA 0.201 4.673 4.470 0.003 0.000 0.312 152 S C -1.522 173.083 174.600 0.009 0.000 1.116 152 S CA -0.905 57.274 58.200 -0.035 0.000 1.078 152 S CB 1.353 64.571 63.200 0.030 0.000 0.997 152 S HN 0.562 nan 8.310 nan 0.000 0.477 153 D N 2.630 123.016 120.400 -0.023 0.000 2.256 153 D HA 0.520 5.162 4.640 0.003 0.000 0.250 153 D C 0.006 176.326 176.300 0.033 0.000 1.093 153 D CA -0.120 53.874 54.000 -0.009 0.000 0.882 153 D CB 1.522 42.293 40.800 -0.048 0.000 1.185 153 D HN 0.377 nan 8.370 nan 0.000 0.437 154 V N -0.740 119.218 119.914 0.073 0.000 3.049 154 V HA 0.650 4.772 4.120 0.003 0.000 0.309 154 V C -0.660 175.505 176.094 0.118 0.000 1.148 154 V CA -0.924 61.451 62.300 0.126 0.000 0.990 154 V CB 1.867 33.829 31.823 0.232 0.000 1.039 154 V HN 0.186 nan 8.190 nan 0.000 0.430 155 V N 2.459 122.468 119.914 0.158 0.000 2.472 155 V HA 0.543 4.665 4.120 0.003 0.000 0.290 155 V C 0.057 176.323 176.094 0.287 0.000 1.037 155 V CA -0.238 62.190 62.300 0.214 0.000 0.908 155 V CB 1.414 33.370 31.823 0.222 0.000 0.985 155 V HN 1.047 nan 8.190 nan 0.000 0.454 156 E N 2.768 123.208 120.200 0.400 0.000 2.195 156 E HA 0.583 4.935 4.350 0.003 0.000 0.271 156 E C -1.426 175.496 176.600 0.537 0.000 0.923 156 E CA -0.727 55.983 56.400 0.518 0.000 0.790 156 E CB 2.592 32.781 29.700 0.814 0.000 1.155 156 E HN 0.413 nan 8.360 nan 0.000 0.402 157 V N 2.764 122.863 119.914 0.309 0.000 2.370 157 V HA 0.319 4.441 4.120 0.003 0.000 0.283 157 V C -1.001 175.154 176.094 0.101 0.000 1.023 157 V CA -0.695 61.785 62.300 0.301 0.000 0.857 157 V CB 0.265 32.184 31.823 0.161 0.000 0.985 157 V HN 0.594 nan 8.190 nan 0.000 0.443 158 W N 1.805 123.148 121.300 0.072 0.000 2.666 158 W HA 0.477 5.139 4.660 0.003 0.000 0.334 158 W C -0.076 176.448 176.519 0.009 0.000 1.051 158 W CA -0.928 56.445 57.345 0.047 0.000 1.224 158 W CB 1.147 30.671 29.460 0.106 0.000 1.405 158 W HN 0.556 nan 8.180 nan 0.000 0.513 159 D N 1.147 121.661 120.400 0.191 0.000 2.383 159 D HA 0.327 4.969 4.640 0.003 0.000 0.252 159 D C 1.057 177.470 176.300 0.187 0.000 1.166 159 D CA 0.467 54.548 54.000 0.134 0.000 0.879 159 D CB 1.507 42.354 40.800 0.079 0.000 1.164 159 D HN 0.426 nan 8.370 nan 0.000 0.462 160 A N 3.722 126.631 122.820 0.148 0.000 1.930 160 A HA -0.136 4.186 4.320 0.003 0.000 0.217 160 A C 1.656 179.349 177.584 0.183 0.000 1.175 160 A CA 1.166 53.320 52.037 0.194 0.000 0.627 160 A CB -0.139 19.017 19.000 0.261 0.000 0.815 160 A HN 0.650 nan 8.150 nan 0.000 0.443 161 D N -0.610 119.867 120.400 0.127 0.000 2.213 161 D HA -0.009 4.633 4.640 0.003 0.000 0.205 161 D C 1.592 177.947 176.300 0.092 0.000 0.961 161 D CA 0.788 54.840 54.000 0.088 0.000 0.853 161 D CB -0.039 40.794 40.800 0.055 0.000 0.967 161 D HN 0.180 nan 8.370 nan 0.000 0.496 162 K N 0.310 120.774 120.400 0.106 0.000 2.379 162 K HA 0.188 4.510 4.320 0.003 0.000 0.194 162 K C 0.705 177.404 176.600 0.165 0.000 1.031 162 K CA -0.165 56.188 56.287 0.110 0.000 1.037 162 K CB 0.543 33.091 32.500 0.080 0.000 0.824 162 K HN 0.155 nan 8.250 nan 0.000 0.516 163 L N 2.458 123.814 121.223 0.223 0.000 3.660 163 L HA -0.218 4.124 4.340 0.003 0.000 0.440 163 L C -0.284 176.908 176.870 0.537 0.000 1.262 163 L CA 0.757 55.806 54.840 0.348 0.000 0.837 163 L CB -2.315 39.878 42.059 0.223 0.000 1.689 163 L HN 0.210 nan 8.230 nan 0.000 0.890 164 T N -3.154 111.647 114.554 0.412 0.000 2.885 164 T HA 0.588 4.940 4.350 0.003 0.000 0.285 164 T C -0.450 174.097 174.700 -0.255 0.000 1.019 164 T CA -0.783 61.413 62.100 0.159 0.000 1.010 164 T CB 2.318 71.214 68.868 0.046 0.000 1.022 164 T HN 0.147 nan 8.240 nan 0.000 0.466 165 F N 1.693 121.019 119.950 -1.040 0.000 2.495 165 F HA 0.341 4.869 4.527 0.003 0.000 0.365 165 F C 1.013 176.466 175.800 -0.578 0.000 1.090 165 F CA -0.261 56.908 58.000 -1.386 0.000 1.235 165 F CB 0.691 38.971 39.000 -1.201 0.000 1.119 165 F HN 0.837 nan 8.300 nan 0.000 0.562 166 E N 3.054 122.455 120.200 -1.332 0.000 2.288 166 E HA 0.135 4.487 4.350 0.003 0.000 0.200 166 E C -0.387 175.549 176.600 -1.108 0.000 0.880 166 E CA -0.117 55.728 56.400 -0.926 0.000 0.971 166 E CB 0.589 30.028 29.700 -0.434 0.000 0.954 166 E HN 0.473 nan 8.360 nan 0.000 0.489 167 K N 0.994 120.693 120.400 -1.169 0.000 2.542 167 K HA 0.209 4.531 4.320 0.003 0.000 0.259 167 K C -1.856 174.647 176.600 -0.160 0.000 0.932 167 K CA -0.411 55.564 56.287 -0.520 0.000 0.820 167 K CB 2.424 34.796 32.500 -0.213 0.000 1.345 167 K HN -0.097 nan 8.250 nan 0.000 0.432 168 E N 4.559 124.861 120.200 0.171 0.000 2.171 168 E HA 0.377 4.729 4.350 0.003 0.000 0.271 168 E C -1.173 175.518 176.600 0.151 0.000 0.916 168 E CA -0.686 55.882 56.400 0.281 0.000 0.774 168 E CB 1.077 30.973 29.700 0.327 0.000 1.128 168 E HN 0.460 nan 8.360 nan 0.000 0.403 169 I N 3.266 123.925 120.570 0.148 0.000 2.389 169 I HA 0.188 4.360 4.170 0.003 0.000 0.288 169 I C -0.263 175.920 176.117 0.110 0.000 0.999 169 I CA -0.673 60.694 61.300 0.112 0.000 1.129 169 I CB 1.968 40.029 38.000 0.103 0.000 1.288 169 I HN 0.408 nan 8.210 nan 0.000 0.444 170 S N 7.026 122.775 115.700 0.082 0.000 2.531 170 S HA 0.482 4.954 4.470 0.003 0.000 0.279 170 S C -0.095 174.505 174.600 -0.001 0.000 1.305 170 S CA -0.416 57.809 58.200 0.042 0.000 1.058 170 S CB 0.427 63.640 63.200 0.022 0.000 0.899 170 S HN 0.321 nan 8.310 nan 0.000 0.493 171 L N 4.274 125.457 121.223 -0.067 0.000 2.322 171 L HA 0.562 4.904 4.340 0.003 0.000 0.269 171 L C -2.061 174.632 176.870 -0.295 0.000 1.012 171 L CA -2.601 52.093 54.840 -0.243 0.000 0.815 171 L CB 0.925 42.898 42.059 -0.142 0.000 1.295 171 L HN 0.368 nan 8.230 nan 0.000 0.438 172 P HA 0.109 nan 4.420 nan 0.000 0.269 172 P C -2.524 174.677 177.300 -0.164 0.000 1.209 172 P CA -1.385 61.544 63.100 -0.284 0.000 0.776 172 P CB -0.084 31.425 31.700 -0.318 0.000 0.876 173 P HA 0.098 nan 4.420 nan 0.000 0.226 173 P C 0.088 177.371 177.300 -0.028 0.000 1.783 173 P CA 0.205 63.269 63.100 -0.061 0.000 0.980 173 P CB -0.556 31.115 31.700 -0.048 0.000 1.967 174 K N 0.169 120.551 120.400 -0.030 0.000 2.637 174 K HA 0.154 4.476 4.320 0.003 0.000 0.184 174 K C 0.223 176.832 176.600 0.015 0.000 1.200 174 K CA -0.716 55.576 56.287 0.009 0.000 1.122 174 K CB 0.051 32.561 32.500 0.017 0.000 0.926 174 K HN -0.045 nan 8.250 nan 0.000 0.535 175 R N 0.663 121.155 120.500 -0.014 0.000 2.698 175 R HA 0.160 4.502 4.340 0.003 0.000 0.266 175 R C 0.084 176.378 176.300 -0.010 0.000 1.026 175 R CA -0.469 55.612 56.100 -0.032 0.000 1.102 175 R CB 0.304 30.558 30.300 -0.078 0.000 0.978 175 R HN 0.032 nan 8.270 nan 0.000 0.436 176 V N 2.960 122.852 119.914 -0.036 0.000 2.599 176 V HA 0.008 4.130 4.120 0.003 0.000 0.300 176 V C -0.345 175.765 176.094 0.027 0.000 1.034 176 V CA 0.483 62.810 62.300 0.045 0.000 1.115 176 V CB 0.405 32.244 31.823 0.027 0.000 0.934 176 V HN 0.852 nan 8.190 nan 0.000 0.485 177 Q N 5.307 125.198 119.800 0.151 0.000 2.347 177 Q HA 0.720 5.062 4.340 0.003 0.000 0.262 177 Q C 0.039 176.181 176.000 0.236 0.000 0.980 177 Q CA 0.047 55.964 55.803 0.189 0.000 0.867 177 Q CB 1.826 30.723 28.738 0.264 0.000 1.242 177 Q HN 1.078 nan 8.270 nan 0.000 0.453 178 G N 1.024 109.984 108.800 0.266 0.000 2.356 178 G HA2 0.351 4.313 3.960 0.003 0.000 0.294 178 G HA3 0.351 4.313 3.960 0.003 0.000 0.294 178 G C -1.479 173.562 174.900 0.236 0.000 1.423 178 G CA -1.079 44.188 45.100 0.278 0.000 0.806 178 G HN 0.526 nan 8.290 nan 0.000 0.527 179 L N -1.053 120.261 121.223 0.152 0.000 2.473 179 L HA 0.462 4.804 4.340 0.003 0.000 0.268 179 L C 0.330 177.178 176.870 -0.036 0.000 1.215 179 L CA -0.409 54.400 54.840 -0.052 0.000 0.823 179 L CB 0.279 42.207 42.059 -0.219 0.000 1.099 179 L HN 0.413 nan 8.230 nan 0.000 0.483 180 N N 1.912 120.461 118.700 -0.252 0.000 3.254 180 N HA 0.079 4.821 4.740 0.003 0.000 0.308 180 N C -0.934 174.535 175.510 -0.068 0.000 1.281 180 N CA 0.108 53.019 53.050 -0.232 0.000 1.212 180 N CB -0.499 37.784 38.487 -0.341 0.000 1.478 180 N HN 0.577 nan 8.380 nan 0.000 0.548 181 Y N 0.513 120.907 120.300 0.156 0.000 2.497 181 Y HA -0.056 4.491 4.550 -0.006 0.000 0.334 181 Y C 1.754 177.759 175.900 0.174 0.000 1.199 181 Y CA -0.258 57.957 58.100 0.192 0.000 1.425 181 Y CB 0.750 39.357 38.460 0.245 0.000 1.291 181 Y HN 0.197 nan 8.280 nan 0.000 0.562 182 D N 2.402 122.989 120.400 0.311 0.000 2.123 182 D HA -0.155 4.487 4.640 0.003 0.000 0.196 182 D C 2.123 178.538 176.300 0.191 0.000 0.992 182 D CA 1.708 55.839 54.000 0.219 0.000 0.833 182 D CB -0.423 40.480 40.800 0.173 0.000 0.954 182 D HN 0.883 nan 8.370 nan 0.000 0.455 183 G N -0.100 108.807 108.800 0.178 0.000 2.776 183 G HA2 -0.071 3.891 3.960 0.003 0.000 0.209 183 G HA3 -0.071 3.891 3.960 0.003 0.000 0.209 183 G C 1.436 176.329 174.900 -0.010 0.000 1.145 183 G CA -0.041 45.101 45.100 0.070 0.000 0.791 183 G HN 0.265 nan 8.290 nan 0.000 0.530 184 L N -1.287 119.979 121.223 0.072 0.000 2.418 184 L HA 0.342 4.684 4.340 0.003 0.000 0.218 184 L C 0.217 177.143 176.870 0.094 0.000 1.125 184 L CA 0.162 54.992 54.840 -0.016 0.000 0.835 184 L CB 0.198 42.293 42.059 0.060 0.000 0.953 184 L HN 0.179 nan 8.230 nan 0.000 0.454 185 F N 1.001 120.933 119.950 -0.030 0.000 3.164 185 F HA 0.451 4.981 4.527 0.004 0.000 0.375 185 F C -0.425 175.378 175.800 0.005 0.000 1.257 185 F CA -0.802 57.185 58.000 -0.022 0.000 1.171 185 F CB 0.365 39.393 39.000 0.047 0.000 1.588 185 F HN -0.239 nan 8.300 nan 0.000 0.604 186 R N 2.847 123.201 120.500 -0.243 0.000 3.045 186 R HA 0.611 4.953 4.340 0.003 0.000 0.245 186 R C -1.105 175.028 176.300 -0.277 0.000 1.333 186 R CA -0.832 55.129 56.100 -0.231 0.000 1.036 186 R CB 1.994 32.212 30.300 -0.137 0.000 1.340 186 R HN 0.700 nan 8.270 nan 0.000 0.488 187 Q N -0.712 118.991 119.800 -0.162 0.000 2.462 187 Q HA 0.420 4.761 4.340 0.003 0.000 0.285 187 Q C -0.931 175.053 176.000 -0.026 0.000 1.035 187 Q CA -0.888 54.855 55.803 -0.100 0.000 0.799 187 Q CB 1.722 30.429 28.738 -0.052 0.000 1.452 187 Q HN 0.613 nan 8.270 nan 0.000 0.404 188 T N -0.944 113.635 114.554 0.042 0.000 2.856 188 T HA 0.088 4.440 4.350 0.003 0.000 0.306 188 T C 1.019 175.762 174.700 0.072 0.000 1.062 188 T CA 0.370 62.533 62.100 0.104 0.000 1.083 188 T CB 0.721 69.714 68.868 0.207 0.000 0.984 188 T HN 0.624 nan 8.240 nan 0.000 0.542 189 T N 1.523 116.125 114.554 0.079 0.000 2.737 189 T HA -0.147 4.205 4.350 0.003 0.000 0.269 189 T C 1.560 176.290 174.700 0.051 0.000 1.040 189 T CA 1.826 63.963 62.100 0.061 0.000 1.142 189 T CB -0.589 68.320 68.868 0.069 0.000 0.861 189 T HN 0.944 nan 8.240 nan 0.000 0.456 190 D N 0.509 120.945 120.400 0.059 0.000 2.363 190 D HA 0.143 4.785 4.640 0.003 0.000 0.226 190 D C 1.530 177.835 176.300 0.009 0.000 1.020 190 D CA 0.797 54.819 54.000 0.037 0.000 0.892 190 D CB -0.886 39.941 40.800 0.045 0.000 0.900 190 D HN 0.461 nan 8.370 nan 0.000 0.531 191 G N 0.586 109.395 108.800 0.014 0.000 2.168 191 G HA2 -0.350 3.612 3.960 0.003 0.000 0.263 191 G HA3 -0.350 3.612 3.960 0.003 0.000 0.263 191 G C 1.205 176.063 174.900 -0.070 0.000 0.977 191 G CA 0.551 45.651 45.100 0.001 0.000 0.659 191 G HN 0.346 nan 8.290 nan 0.000 0.533 192 K N -0.873 119.434 120.400 -0.155 0.000 2.314 192 K HA 0.309 4.631 4.320 0.003 0.000 0.198 192 K C 0.377 176.485 176.600 -0.821 0.000 1.045 192 K CA 0.532 56.542 56.287 -0.462 0.000 0.988 192 K CB 0.172 32.346 32.500 -0.545 0.000 0.783 192 K HN 0.448 nan 8.250 nan 0.000 0.484 193 F N 0.207 120.128 119.950 -0.049 0.000 2.540 193 F HA 0.425 4.954 4.527 0.003 0.000 0.317 193 F C 0.251 175.967 175.800 -0.141 0.000 1.104 193 F CA -1.014 56.934 58.000 -0.088 0.000 0.913 193 F CB 1.436 40.400 39.000 -0.059 0.000 1.170 193 F HN -0.316 nan 8.300 nan 0.000 0.450 194 I N 3.429 123.976 120.570 -0.038 0.000 2.428 194 I HA 0.406 4.578 4.170 0.003 0.000 0.289 194 I C -0.793 175.260 176.117 -0.107 0.000 1.019 194 I CA -0.678 60.527 61.300 -0.159 0.000 1.351 194 I CB 1.255 39.096 38.000 -0.265 0.000 1.412 194 I HN 0.220 nan 8.210 nan 0.000 0.513 195 V N 7.305 127.102 119.914 -0.194 0.000 2.443 195 V HA 0.455 4.577 4.120 0.003 0.000 0.293 195 V C -0.440 175.530 176.094 -0.207 0.000 1.021 195 V CA -0.599 61.530 62.300 -0.284 0.000 0.848 195 V CB 1.408 32.882 31.823 -0.581 0.000 0.998 195 V HN 0.533 nan 8.190 nan 0.000 0.424 196 L N 2.274 123.436 121.223 -0.103 0.000 2.350 196 L HA 0.906 5.248 4.340 0.003 0.000 0.260 196 L C -0.628 176.192 176.870 -0.083 0.000 1.015 196 L CA -0.977 53.867 54.840 0.007 0.000 0.821 196 L CB 1.864 44.039 42.059 0.192 0.000 1.370 196 L HN 0.467 nan 8.230 nan 0.000 0.416 197 Q N 1.691 121.401 119.800 -0.151 0.000 2.267 197 Q HA 0.477 4.819 4.340 0.003 0.000 0.255 197 Q C -1.207 174.719 176.000 -0.123 0.000 0.923 197 Q CA 0.219 55.876 55.803 -0.244 0.000 0.925 197 Q CB 0.906 29.296 28.738 -0.580 0.000 1.195 197 Q HN 0.737 nan 8.270 nan 0.000 0.417 198 N N 1.819 120.501 118.700 -0.029 0.000 2.430 198 N HA 0.796 5.538 4.740 0.003 0.000 0.298 198 N C -1.569 174.025 175.510 0.140 0.000 1.130 198 N CA -0.379 52.702 53.050 0.052 0.000 0.894 198 N CB 1.970 40.503 38.487 0.077 0.000 1.209 198 N HN 0.623 nan 8.380 nan 0.000 0.503 199 A N -0.080 122.837 122.820 0.162 0.000 2.456 199 A HA 0.433 4.755 4.320 0.003 0.000 0.288 199 A C 0.230 177.893 177.584 0.132 0.000 1.042 199 A CA -0.561 51.603 52.037 0.211 0.000 0.738 199 A CB 0.579 19.780 19.000 0.335 0.000 1.266 199 A HN 0.612 nan 8.150 nan 0.000 0.407 200 S N 1.765 117.527 115.700 0.103 0.000 2.526 200 S HA 0.201 4.673 4.470 0.003 0.000 0.220 200 S C -0.578 174.057 174.600 0.058 0.000 1.017 200 S CA 0.563 58.806 58.200 0.071 0.000 0.930 200 S CB -0.390 62.845 63.200 0.057 0.000 0.856 200 S HN 0.596 nan 8.310 nan 0.000 0.497 201 P HA 0.493 nan 4.420 nan 0.000 0.267 201 P C 0.303 177.649 177.300 0.076 0.000 1.289 201 P CA -0.011 63.129 63.100 0.067 0.000 0.866 201 P CB 0.021 31.744 31.700 0.038 0.000 1.309 202 A N 1.406 124.266 122.820 0.067 0.000 2.531 202 A HA 0.356 4.678 4.320 0.003 0.000 0.236 202 A C 0.722 178.375 177.584 0.115 0.000 1.062 202 A CA 0.369 52.451 52.037 0.074 0.000 0.760 202 A CB -0.267 18.768 19.000 0.059 0.000 0.995 202 A HN 0.372 nan 8.150 nan 0.000 0.501 203 T N 0.066 114.704 114.554 0.139 0.000 2.875 203 T HA 0.702 5.054 4.350 0.003 0.000 0.284 203 T C -0.022 174.763 174.700 0.141 0.000 0.995 203 T CA 0.128 62.347 62.100 0.199 0.000 1.060 203 T CB 1.032 70.097 68.868 0.328 0.000 0.967 203 T HN 1.743 nan 8.240 nan 0.000 0.476 204 S N 1.905 117.682 115.700 0.128 0.000 2.656 204 S HA 0.686 5.158 4.470 0.003 0.000 0.273 204 S C -1.167 173.479 174.600 0.075 0.000 1.168 204 S CA -1.153 57.107 58.200 0.100 0.000 0.817 204 S CB 0.844 64.102 63.200 0.098 0.000 1.146 204 S HN 0.792 nan 8.310 nan 0.000 0.475 205 I N 1.330 121.941 120.570 0.069 0.000 2.354 205 I HA 0.571 4.743 4.170 0.003 0.000 0.292 205 I C 0.739 176.879 176.117 0.038 0.000 0.989 205 I CA -0.565 60.749 61.300 0.024 0.000 1.188 205 I CB 1.657 39.676 38.000 0.031 0.000 1.342 205 I HN 0.928 nan 8.210 nan 0.000 0.457 206 G N 7.053 115.883 108.800 0.049 0.000 2.367 206 G HA2 0.626 4.588 3.960 0.003 0.000 0.314 206 G HA3 0.626 4.588 3.960 0.003 0.000 0.314 206 G C -0.620 174.232 174.900 -0.080 0.000 1.130 206 G CA -0.346 44.816 45.100 0.105 0.000 0.864 206 G HN 0.339 nan 8.290 nan 0.000 0.486 207 I N 1.864 122.247 120.570 -0.311 0.000 2.436 207 I HA 0.329 4.501 4.170 0.003 0.000 0.289 207 I C -0.414 175.541 176.117 -0.271 0.000 1.010 207 I CA -0.908 60.240 61.300 -0.253 0.000 1.098 207 I CB 1.506 39.343 38.000 -0.272 0.000 1.266 207 I HN 0.056 nan 8.210 nan 0.000 0.434 208 V N 5.012 124.908 119.914 -0.029 0.000 2.448 208 V HA 0.284 4.406 4.120 0.003 0.000 0.295 208 V C -0.166 176.013 176.094 0.142 0.000 1.025 208 V CA -0.666 61.661 62.300 0.044 0.000 0.859 208 V CB 2.202 34.064 31.823 0.064 0.000 0.988 208 V HN 0.643 nan 8.190 nan 0.000 0.431 209 D N 4.038 124.522 120.400 0.141 0.000 2.339 209 D HA 0.190 4.832 4.640 0.003 0.000 0.241 209 D C 0.863 177.115 176.300 -0.080 0.000 1.183 209 D CA -0.011 54.040 54.000 0.086 0.000 0.859 209 D CB 1.977 42.878 40.800 0.168 0.000 1.067 209 D HN 0.237 nan 8.370 nan 0.000 0.484 210 V N 4.585 124.371 119.914 -0.215 0.000 2.307 210 V HA -0.225 3.897 4.120 0.003 0.000 0.245 210 V C 2.481 178.502 176.094 -0.122 0.000 1.045 210 V CA 2.101 64.290 62.300 -0.185 0.000 1.024 210 V CB -0.688 31.003 31.823 -0.220 0.000 0.651 210 V HN 0.710 nan 8.190 nan 0.000 0.449 211 A N -0.343 122.388 122.820 -0.148 0.000 1.908 211 A HA -0.245 4.077 4.320 0.003 0.000 0.218 211 A C 2.287 179.840 177.584 -0.052 0.000 1.181 211 A CA 2.017 53.999 52.037 -0.092 0.000 0.627 211 A CB -0.405 18.532 19.000 -0.105 0.000 0.818 211 A HN 0.540 nan 8.150 nan 0.000 0.445 212 K N -1.910 118.466 120.400 -0.041 0.000 2.296 212 K HA 0.150 4.472 4.320 0.003 0.000 0.200 212 K C 1.038 177.638 176.600 0.001 0.000 1.048 212 K CA 0.529 56.812 56.287 -0.008 0.000 0.966 212 K CB -0.122 32.388 32.500 0.017 0.000 0.754 212 K HN 0.710 nan 8.250 nan 0.000 0.466 213 G N 2.630 111.426 108.800 -0.006 0.000 2.198 213 G HA2 -0.191 3.771 3.960 0.003 0.000 0.257 213 G HA3 -0.191 3.771 3.960 0.003 0.000 0.257 213 G C -0.801 174.124 174.900 0.042 0.000 1.042 213 G CA 0.276 45.381 45.100 0.009 0.000 0.791 213 G HN 0.253 nan 8.290 nan 0.000 0.502 214 D N -1.526 118.908 120.400 0.057 0.000 2.527 214 D HA 0.490 5.131 4.640 0.003 0.000 0.233 214 D C -0.358 176.025 176.300 0.139 0.000 1.063 214 D CA -0.627 53.431 54.000 0.097 0.000 0.880 214 D CB 1.066 41.914 40.800 0.080 0.000 1.457 214 D HN 0.098 nan 8.370 nan 0.000 0.475 215 Y N 1.423 121.747 120.300 0.041 0.000 2.335 215 Y HA 0.204 4.756 4.550 0.002 0.000 0.331 215 Y C 0.714 176.641 175.900 0.044 0.000 1.094 215 Y CA 0.144 58.269 58.100 0.043 0.000 1.253 215 Y CB 0.686 39.166 38.460 0.034 0.000 1.203 215 Y HN 0.140 nan 8.280 nan 0.000 0.508 216 V N 4.175 123.852 119.914 -0.395 0.000 2.450 216 V HA 0.064 4.186 4.120 0.003 0.000 0.222 216 V C -0.039 175.898 176.094 -0.263 0.000 1.102 216 V CA 1.165 63.319 62.300 -0.242 0.000 1.102 216 V CB -0.266 31.422 31.823 -0.224 0.000 0.715 216 V HN 0.861 nan 8.190 nan 0.000 0.491 217 E N -0.868 119.088 120.200 -0.407 0.000 2.429 217 E HA 0.235 4.587 4.350 0.003 0.000 0.280 217 E C -2.079 174.434 176.600 -0.144 0.000 1.068 217 E CA -0.870 55.437 56.400 -0.155 0.000 0.837 217 E CB 1.057 30.741 29.700 -0.028 0.000 1.357 217 E HN 0.195 nan 8.360 nan 0.000 0.455 218 D N 0.732 121.182 120.400 0.084 0.000 2.414 218 D HA 0.171 4.813 4.640 0.003 0.000 0.242 218 D C -0.188 176.134 176.300 0.036 0.000 1.129 218 D CA -0.127 53.934 54.000 0.101 0.000 0.885 218 D CB 1.378 42.259 40.800 0.135 0.000 1.198 218 D HN 0.226 nan 8.370 nan 0.000 0.437 219 V N 2.958 122.898 119.914 0.044 0.000 2.299 219 V HA 0.029 4.151 4.120 0.003 0.000 0.255 219 V C 1.703 177.831 176.094 0.057 0.000 1.100 219 V CA -0.053 62.275 62.300 0.048 0.000 0.938 219 V CB 0.024 31.905 31.823 0.098 0.000 1.139 219 V HN 0.707 nan 8.190 nan 0.000 0.490 220 T N 0.741 115.321 114.554 0.043 0.000 3.055 220 T HA -0.051 4.301 4.350 0.003 0.000 0.265 220 T C 1.888 176.610 174.700 0.037 0.000 1.111 220 T CA 0.901 63.028 62.100 0.045 0.000 1.118 220 T CB 0.054 68.944 68.868 0.037 0.000 0.909 220 T HN 0.604 nan 8.240 nan 0.000 0.501 221 A N 1.545 124.380 122.820 0.025 0.000 2.076 221 A HA 0.368 4.690 4.320 0.003 0.000 0.220 221 A C 2.446 180.048 177.584 0.029 0.000 1.160 221 A CA 1.313 53.359 52.037 0.015 0.000 0.653 221 A CB -0.985 18.011 19.000 -0.006 0.000 0.801 221 A HN 0.757 nan 8.150 nan 0.000 0.455 222 A N -0.701 122.150 122.820 0.053 0.000 2.302 222 A HA 0.608 4.930 4.320 0.003 0.000 0.219 222 A C 1.142 178.778 177.584 0.086 0.000 1.243 222 A CA 0.478 52.560 52.037 0.075 0.000 0.856 222 A CB -0.931 18.132 19.000 0.106 0.000 0.893 222 A HN 0.995 nan 8.150 nan 0.000 0.491 223 A N -0.680 122.182 122.820 0.070 0.000 2.567 223 A HA 0.415 4.737 4.320 0.003 0.000 0.240 223 A C 1.650 179.274 177.584 0.067 0.000 1.053 223 A CA 0.726 52.806 52.037 0.072 0.000 0.755 223 A CB -0.631 18.399 19.000 0.050 0.000 0.978 223 A HN 1.983 nan 8.150 nan 0.000 0.507 224 G N 0.653 109.501 108.800 0.080 0.000 2.162 224 G HA2 -0.252 3.710 3.960 0.003 0.000 0.260 224 G HA3 -0.252 3.710 3.960 0.003 0.000 0.260 224 G C 0.331 175.282 174.900 0.085 0.000 0.976 224 G CA 0.378 45.513 45.100 0.059 0.000 0.655 224 G HN 1.203 nan 8.290 nan 0.000 0.533 225 c N -0.886 117.798 118.600 0.141 0.000 2.564 225 c HA 0.933 5.505 4.570 0.003 0.000 0.381 225 c C 0.088 174.387 174.090 0.349 0.000 1.297 225 c CA -0.885 55.551 56.329 0.178 0.000 1.846 225 c CB 1.716 44.302 42.510 0.127 0.000 2.198 225 c HN 0.531 nan 8.230 nan 0.000 0.507 226 W N 1.195 122.509 121.300 0.023 0.000 3.615 226 W HA 0.474 5.170 4.660 0.060 0.000 0.319 226 W C -0.590 175.946 176.519 0.029 0.000 1.172 226 W CA 0.238 57.596 57.345 0.022 0.000 1.240 226 W CB 1.610 31.070 29.460 0.000 0.000 1.313 226 W HN 1.229 nan 8.180 nan 0.000 0.487 227 S N 2.002 117.446 115.700 -0.427 0.000 3.425 227 S HA -0.156 4.316 4.470 0.003 0.000 0.815 227 S C -1.918 172.611 174.600 -0.117 0.000 1.102 227 S CA -0.337 57.652 58.200 -0.351 0.000 1.114 227 S CB -1.061 62.025 63.200 -0.190 0.000 0.716 227 S HN 0.880 nan 8.310 nan 0.000 0.321 228 V N 2.351 122.206 119.914 -0.098 0.000 2.444 228 V HA 0.687 4.809 4.120 0.003 0.000 0.294 228 V C -0.170 175.934 176.094 0.017 0.000 1.022 228 V CA -0.510 61.750 62.300 -0.066 0.000 0.850 228 V CB 1.234 32.914 31.823 -0.238 0.000 0.992 228 V HN 0.784 nan 8.190 nan 0.000 0.426 229 I N 7.416 128.042 120.570 0.094 0.000 2.405 229 I HA 0.428 4.600 4.170 0.003 0.000 0.280 229 I C -2.476 173.676 176.117 0.059 0.000 1.027 229 I CA -1.849 59.504 61.300 0.089 0.000 1.161 229 I CB 1.625 39.709 38.000 0.141 0.000 1.300 229 I HN 0.425 nan 8.210 nan 0.000 0.463 230 P HA 0.129 nan 4.420 nan 0.000 0.269 230 P C -0.946 176.320 177.300 -0.057 0.000 1.215 230 P CA -0.409 62.720 63.100 0.049 0.000 0.780 230 P CB 0.456 32.181 31.700 0.042 0.000 0.898 231 Q N 3.417 123.153 119.800 -0.106 0.000 2.390 231 Q HA 0.187 4.529 4.340 0.003 0.000 0.249 231 Q C -1.731 174.325 176.000 0.094 0.000 0.996 231 Q CA -1.607 54.070 55.803 -0.210 0.000 0.899 231 Q CB 0.881 29.413 28.738 -0.344 0.000 1.216 231 Q HN 0.340 nan 8.270 nan 0.000 0.465 232 P HA -0.115 nan 4.420 nan 0.000 0.234 232 P C 0.404 177.796 177.300 0.153 0.000 1.167 232 P CA 0.885 64.082 63.100 0.161 0.000 0.763 232 P CB 0.248 32.040 31.700 0.153 0.000 0.835 233 N N -0.938 117.891 118.700 0.215 0.000 2.280 233 N HA 0.026 4.768 4.740 0.003 0.000 0.192 233 N C 0.265 175.847 175.510 0.121 0.000 1.109 233 N CA 0.122 53.261 53.050 0.149 0.000 0.855 233 N CB 0.157 38.733 38.487 0.149 0.000 0.974 233 N HN 0.072 nan 8.380 nan 0.000 0.482 234 R N 0.087 120.655 120.500 0.114 0.000 2.725 234 R HA 0.349 4.691 4.340 0.003 0.000 0.277 234 R C -1.903 174.441 176.300 0.072 0.000 0.987 234 R CA -1.617 54.530 56.100 0.079 0.000 0.901 234 R CB 2.262 32.601 30.300 0.065 0.000 1.207 234 R HN -0.102 nan 8.270 nan 0.000 0.463 235 P HA -0.122 nan 4.420 nan 0.000 0.217 235 P C -0.144 177.221 177.300 0.108 0.000 1.151 235 P CA 1.307 64.454 63.100 0.078 0.000 0.828 235 P CB 0.304 32.047 31.700 0.072 0.000 0.788 236 R N -1.603 118.959 120.500 0.103 0.000 2.583 236 R HA 0.541 4.883 4.340 0.003 0.000 0.282 236 R C -0.861 175.488 176.300 0.081 0.000 1.288 236 R CA -0.307 55.877 56.100 0.140 0.000 1.415 236 R CB -0.116 30.296 30.300 0.187 0.000 1.331 236 R HN -0.212 nan 8.270 nan 0.000 0.719 237 S N 1.288 117.025 115.700 0.063 0.000 2.542 237 S HA 0.829 5.301 4.470 0.003 0.000 0.293 237 S C -0.948 173.666 174.600 0.023 0.000 1.089 237 S CA -0.673 57.491 58.200 -0.059 0.000 0.961 237 S CB 1.348 64.491 63.200 -0.095 0.000 1.062 237 S HN 0.420 nan 8.310 nan 0.000 0.483 238 F N -0.815 119.071 119.950 -0.108 0.000 2.686 238 F HA 0.797 5.326 4.527 0.003 0.000 0.311 238 F C -1.291 174.435 175.800 -0.124 0.000 1.128 238 F CA -1.341 56.582 58.000 -0.128 0.000 0.946 238 F CB 0.964 39.913 39.000 -0.086 0.000 1.336 238 F HN 0.406 nan 8.300 nan 0.000 0.457 239 M N 1.193 120.848 119.600 0.092 0.000 2.716 239 M HA 0.713 5.195 4.480 0.003 0.000 0.307 239 M C -0.776 175.633 176.300 0.180 0.000 1.223 239 M CA -0.813 54.512 55.300 0.041 0.000 0.871 239 M CB 2.504 35.091 32.600 -0.022 0.000 1.739 239 M HN 0.844 nan 8.290 nan 0.000 0.475 240 T N 0.645 115.271 114.554 0.120 0.000 2.883 240 T HA 0.705 5.057 4.350 0.003 0.000 0.301 240 T C -1.534 173.212 174.700 0.077 0.000 1.158 240 T CA -0.653 61.517 62.100 0.116 0.000 1.007 240 T CB 1.145 70.096 68.868 0.138 0.000 1.186 240 T HN 0.544 nan 8.240 nan 0.000 0.499 241 I N 2.884 123.501 120.570 0.078 0.000 2.331 241 I HA 0.413 4.585 4.170 0.003 0.000 0.292 241 I C 0.168 176.341 176.117 0.094 0.000 0.998 241 I CA -0.640 60.695 61.300 0.059 0.000 1.267 241 I CB 0.866 38.881 38.000 0.024 0.000 1.386 241 I HN 0.554 nan 8.210 nan 0.000 0.476 242 c N 3.577 122.210 118.600 0.054 0.000 2.399 242 c HA 0.410 4.982 4.570 0.003 0.000 0.348 242 c C 1.857 175.937 174.090 -0.018 0.000 1.183 242 c CA -0.505 55.841 56.329 0.029 0.000 2.023 242 c CB 1.309 43.820 42.510 0.001 0.000 2.361 242 c HN 1.006 nan 8.230 nan 0.000 0.521 243 G N 0.771 109.555 108.800 -0.027 0.000 2.535 243 G HA2 -0.171 3.791 3.960 0.003 0.000 0.218 243 G HA3 -0.171 3.791 3.960 0.003 0.000 0.218 243 G C 0.882 175.700 174.900 -0.137 0.000 1.122 243 G CA 1.236 46.295 45.100 -0.069 0.000 0.769 243 G HN 0.932 nan 8.290 nan 0.000 0.549 244 D N -0.710 119.602 120.400 -0.146 0.000 2.340 244 D HA 0.182 4.824 4.640 0.003 0.000 0.220 244 D C 1.690 177.792 176.300 -0.330 0.000 1.039 244 D CA 0.502 54.388 54.000 -0.190 0.000 0.866 244 D CB -0.569 40.154 40.800 -0.128 0.000 0.913 244 D HN 0.416 nan 8.370 nan 0.000 0.523 245 G N -0.970 107.539 108.800 -0.486 0.000 2.143 245 G HA2 -0.130 3.832 3.960 0.003 0.000 0.249 245 G HA3 -0.130 3.832 3.960 0.003 0.000 0.249 245 G C 0.534 175.090 174.900 -0.573 0.000 0.981 245 G CA 0.125 44.606 45.100 -1.030 0.000 0.665 245 G HN 0.838 nan 8.290 nan 0.000 0.528 246 G N -1.173 107.479 108.800 -0.248 0.000 2.820 246 G HA2 0.775 4.737 3.960 0.003 0.000 0.291 246 G HA3 0.775 4.737 3.960 0.003 0.000 0.291 246 G C -0.469 174.415 174.900 -0.028 0.000 1.323 246 G CA -1.138 43.903 45.100 -0.099 0.000 1.055 246 G HN 0.659 nan 8.290 nan 0.000 0.520 247 L N -0.033 121.191 121.223 0.001 0.000 2.346 247 L HA 0.492 4.834 4.340 0.003 0.000 0.276 247 L C -0.905 175.967 176.870 0.004 0.000 1.006 247 L CA -0.882 53.968 54.840 0.017 0.000 0.817 247 L CB 2.006 44.094 42.059 0.049 0.000 1.272 247 L HN 0.324 nan 8.230 nan 0.000 0.421 248 L N 2.192 123.415 121.223 0.001 0.000 2.282 248 L HA 0.535 4.877 4.340 0.003 0.000 0.288 248 L C -0.199 176.634 176.870 -0.061 0.000 1.033 248 L CA 0.461 55.286 54.840 -0.024 0.000 0.807 248 L CB 1.656 43.708 42.059 -0.011 0.000 1.209 248 L HN 0.495 nan 8.230 nan 0.000 0.423 249 T N 6.339 120.832 114.554 -0.102 0.000 2.794 249 T HA 0.602 4.954 4.350 0.003 0.000 0.280 249 T C -0.399 174.138 174.700 -0.272 0.000 0.987 249 T CA -0.274 61.716 62.100 -0.184 0.000 0.993 249 T CB 0.862 69.652 68.868 -0.129 0.000 0.939 249 T HN 0.325 nan 8.240 nan 0.000 0.449 250 I N 4.058 124.320 120.570 -0.513 0.000 2.406 250 I HA 0.375 4.547 4.170 0.003 0.000 0.290 250 I C -0.308 175.464 176.117 -0.576 0.000 0.999 250 I CA -0.897 60.041 61.300 -0.602 0.000 1.124 250 I CB 1.721 39.144 38.000 -0.962 0.000 1.289 250 I HN 0.538 nan 8.210 nan 0.000 0.441 251 N N 7.461 125.966 118.700 -0.324 0.000 2.446 251 N HA 0.486 5.228 4.740 0.003 0.000 0.265 251 N C -0.553 174.851 175.510 -0.177 0.000 0.975 251 N CA -0.501 52.418 53.050 -0.219 0.000 0.928 251 N CB 2.522 40.929 38.487 -0.134 0.000 1.160 251 N HN 0.432 nan 8.380 nan 0.000 0.495 252 L N 0.792 121.923 121.223 -0.154 0.000 2.375 252 L HA 0.481 4.823 4.340 0.003 0.000 0.271 252 L C 1.533 178.332 176.870 -0.119 0.000 1.107 252 L CA -0.718 54.021 54.840 -0.167 0.000 0.806 252 L CB 0.738 42.644 42.059 -0.255 0.000 1.146 252 L HN 0.434 nan 8.230 nan 0.000 0.447 253 G N 0.404 109.129 108.800 -0.126 0.000 2.588 253 G HA2 0.157 4.119 3.960 0.003 0.000 0.281 253 G HA3 0.157 4.119 3.960 0.003 0.000 0.281 253 G C 0.443 175.329 174.900 -0.023 0.000 1.236 253 G CA -0.385 44.679 45.100 -0.061 0.000 0.969 253 G HN 0.811 nan 8.290 nan 0.000 0.504 254 E N -0.280 119.951 120.200 0.052 0.000 2.333 254 E HA -0.139 4.213 4.350 0.003 0.000 0.198 254 E C 1.299 178.037 176.600 0.230 0.000 1.007 254 E CA 1.235 57.727 56.400 0.152 0.000 0.845 254 E CB 0.180 29.940 29.700 0.100 0.000 0.766 254 E HN 0.619 nan 8.360 nan 0.000 0.507 255 D N -1.238 119.220 120.400 0.097 0.000 2.339 255 D HA 0.048 4.690 4.640 0.003 0.000 0.217 255 D C 1.250 177.531 176.300 -0.031 0.000 1.050 255 D CA 0.628 54.686 54.000 0.096 0.000 0.856 255 D CB 0.284 41.102 40.800 0.030 0.000 0.922 255 D HN 0.141 nan 8.370 nan 0.000 0.518 256 G N 0.238 108.811 108.800 -0.378 0.000 2.159 256 G HA2 -0.308 3.654 3.960 0.003 0.000 0.256 256 G HA3 -0.308 3.654 3.960 0.003 0.000 0.256 256 G C 0.160 174.789 174.900 -0.450 0.000 0.977 256 G CA 0.266 44.816 45.100 -0.917 0.000 0.652 256 G HN 0.474 nan 8.290 nan 0.000 0.531 257 K N -0.125 120.125 120.400 -0.250 0.000 2.090 257 K HA 0.587 4.909 4.320 0.003 0.000 0.250 257 K C 0.609 177.118 176.600 -0.151 0.000 1.004 257 K CA -0.813 55.375 56.287 -0.164 0.000 0.919 257 K CB 1.784 34.224 32.500 -0.099 0.000 1.045 257 K HN 0.004 nan 8.250 nan 0.000 0.471 258 V N 2.447 122.293 119.914 -0.113 0.000 2.485 258 V HA -0.042 4.080 4.120 0.003 0.000 0.287 258 V C 1.002 177.041 176.094 -0.091 0.000 1.022 258 V CA 0.494 62.729 62.300 -0.108 0.000 1.067 258 V CB 0.469 32.239 31.823 -0.088 0.000 0.967 258 V HN 0.997 nan 8.190 nan 0.000 0.479 259 A N 4.513 127.275 122.820 -0.096 0.000 1.943 259 A HA 0.340 4.662 4.320 0.003 0.000 0.213 259 A C 1.044 178.589 177.584 -0.066 0.000 1.181 259 A CA 0.947 52.941 52.037 -0.071 0.000 0.653 259 A CB 0.124 19.086 19.000 -0.063 0.000 0.833 259 A HN 1.013 nan 8.150 nan 0.000 0.451 260 S N -1.643 114.006 115.700 -0.084 0.000 2.615 260 S HA 0.590 5.062 4.470 0.003 0.000 0.269 260 S C -1.100 173.438 174.600 -0.103 0.000 1.161 260 S CA -0.303 57.851 58.200 -0.077 0.000 0.817 260 S CB 1.063 64.228 63.200 -0.060 0.000 1.131 260 S HN 0.865 nan 8.310 nan 0.000 0.467 261 Q N -0.368 119.380 119.800 -0.087 0.000 2.534 261 Q HA 0.806 5.148 4.340 0.003 0.000 0.290 261 Q C -1.576 174.382 176.000 -0.071 0.000 0.991 261 Q CA -0.995 54.747 55.803 -0.101 0.000 0.783 261 Q CB 1.762 30.441 28.738 -0.098 0.000 1.470 261 Q HN 1.333 nan 8.270 nan 0.000 0.406 262 S N 0.027 115.685 115.700 -0.070 0.000 2.565 262 S HA 0.688 5.160 4.470 0.003 0.000 0.269 262 S C -1.438 173.139 174.600 -0.037 0.000 1.153 262 S CA -1.020 57.154 58.200 -0.043 0.000 0.835 262 S CB 2.309 65.491 63.200 -0.030 0.000 1.122 262 S HN 0.819 nan 8.310 nan 0.000 0.462 263 R N 1.106 121.591 120.500 -0.024 0.000 2.534 263 R HA 0.639 4.981 4.340 0.003 0.000 0.301 263 R C 0.113 176.409 176.300 -0.007 0.000 0.961 263 R CA -0.335 55.754 56.100 -0.018 0.000 0.871 263 R CB 1.811 32.097 30.300 -0.022 0.000 1.170 263 R HN 0.997 nan 8.270 nan 0.000 0.446 264 S N 2.824 118.525 115.700 0.002 0.000 2.624 264 S HA 0.253 4.725 4.470 0.003 0.000 0.263 264 S C -0.046 174.555 174.600 0.002 0.000 1.287 264 S CA -0.628 57.581 58.200 0.017 0.000 0.990 264 S CB 0.928 64.152 63.200 0.041 0.000 0.950 264 S HN 0.599 nan 8.310 nan 0.000 0.561 265 K N 0.401 120.808 120.400 0.011 0.000 2.187 265 K HA 0.077 4.399 4.320 0.003 0.000 0.247 265 K C 0.439 177.027 176.600 -0.019 0.000 1.019 265 K CA -0.318 55.968 56.287 -0.002 0.000 0.893 265 K CB 0.145 32.654 32.500 0.015 0.000 1.025 265 K HN 0.646 nan 8.250 nan 0.000 0.500 266 Q N 1.731 121.502 119.800 -0.048 0.000 2.263 266 Q HA -0.102 4.240 4.340 0.003 0.000 0.289 266 Q C 0.476 176.445 176.000 -0.052 0.000 1.061 266 Q CA 0.290 56.031 55.803 -0.103 0.000 0.927 266 Q CB 0.617 29.277 28.738 -0.130 0.000 1.154 266 Q HN 0.574 nan 8.270 nan 0.000 0.378 267 M N 5.214 124.773 119.600 -0.069 0.000 2.412 267 M HA 0.130 4.612 4.480 0.003 0.000 0.263 267 M C -0.526 175.777 176.300 0.005 0.000 1.122 267 M CA 0.787 56.127 55.300 0.066 0.000 1.179 267 M CB 0.556 33.246 32.600 0.151 0.000 1.335 267 M HN 0.575 nan 8.290 nan 0.000 0.465 268 F N -1.485 118.261 119.950 -0.339 0.000 2.599 268 F HA 0.598 5.124 4.527 -0.002 0.000 0.311 268 F C -0.575 175.075 175.800 -0.250 0.000 1.076 268 F CA -1.383 56.309 58.000 -0.513 0.000 0.937 268 F CB 0.960 39.365 39.000 -0.991 0.000 1.282 268 F HN -0.229 nan 8.300 nan 0.000 0.460 269 S N 2.063 117.681 115.700 -0.138 0.000 2.430 269 S HA 0.231 4.703 4.470 0.003 0.000 0.282 269 S C 0.866 175.403 174.600 -0.105 0.000 1.186 269 S CA -0.514 57.592 58.200 -0.157 0.000 1.060 269 S CB 0.606 63.789 63.200 -0.028 0.000 0.966 269 S HN 0.651 nan 8.310 nan 0.000 0.501 270 V N 5.546 125.287 119.914 -0.288 0.000 2.332 270 V HA -0.170 3.952 4.120 0.003 0.000 0.248 270 V C 2.979 179.031 176.094 -0.069 0.000 1.055 270 V CA 2.588 64.812 62.300 -0.125 0.000 1.038 270 V CB -1.426 30.275 31.823 -0.203 0.000 0.651 270 V HN 0.950 nan 8.190 nan 0.000 0.450 271 K N -0.463 119.890 120.400 -0.079 0.000 2.031 271 K HA -0.185 4.137 4.320 0.003 0.000 0.205 271 K C 1.772 178.362 176.600 -0.017 0.000 1.049 271 K CA 1.811 58.063 56.287 -0.058 0.000 0.939 271 K CB -0.634 31.832 32.500 -0.056 0.000 0.717 271 K HN 0.583 nan 8.250 nan 0.000 0.438 272 D N -0.544 119.860 120.400 0.008 0.000 2.327 272 D HA 0.069 4.710 4.640 0.003 0.000 0.205 272 D C -0.271 176.112 176.300 0.139 0.000 0.989 272 D CA 0.598 54.620 54.000 0.036 0.000 0.873 272 D CB 0.654 41.456 40.800 0.004 0.000 0.955 272 D HN 0.444 nan 8.370 nan 0.000 0.515 273 D N 0.132 120.637 120.400 0.175 0.000 3.118 273 D HA 0.124 4.766 4.640 0.003 0.000 0.286 273 D C -2.704 173.674 176.300 0.129 0.000 1.255 273 D CA -1.512 52.656 54.000 0.280 0.000 0.748 273 D CB 1.155 42.157 40.800 0.337 0.000 1.332 273 D HN -0.109 nan 8.370 nan 0.000 0.575 274 P HA 0.144 nan 4.420 nan 0.000 0.268 274 P C 0.344 177.364 177.300 -0.466 0.000 1.204 274 P CA -0.205 62.697 63.100 -0.331 0.000 0.768 274 P CB 0.759 31.992 31.700 -0.778 0.000 0.842 275 I N -0.752 119.378 120.570 -0.732 0.000 2.566 275 I HA 0.447 4.619 4.170 0.003 0.000 0.303 275 I C 0.089 176.062 176.117 -0.239 0.000 0.983 275 I CA -1.143 59.868 61.300 -0.481 0.000 1.235 275 I CB 0.362 37.879 38.000 -0.805 0.000 1.386 275 I HN 0.005 nan 8.210 nan 0.000 0.494 276 F N 3.580 123.543 119.950 0.022 0.000 2.471 276 F HA 0.219 4.750 4.527 0.007 0.000 0.353 276 F C 1.568 177.415 175.800 0.078 0.000 1.113 276 F CA -0.307 57.746 58.000 0.088 0.000 1.262 276 F CB 0.790 39.857 39.000 0.112 0.000 1.146 276 F HN 0.532 nan 8.300 nan 0.000 0.578 277 I N 0.313 121.019 120.570 0.227 0.000 2.830 277 I HA 0.129 4.301 4.170 0.003 0.000 0.263 277 I C 1.057 177.380 176.117 0.344 0.000 1.230 277 I CA 0.217 61.632 61.300 0.191 0.000 1.480 277 I CB -0.661 37.387 38.000 0.081 0.000 1.095 277 I HN 0.431 nan 8.210 nan 0.000 0.455 278 A N 4.301 127.332 122.820 0.351 0.000 2.444 278 A HA 0.408 4.730 4.320 0.003 0.000 0.273 278 A C -2.245 175.474 177.584 0.224 0.000 1.136 278 A CA -1.101 51.112 52.037 0.294 0.000 0.799 278 A CB -0.715 18.448 19.000 0.272 0.000 1.081 278 A HN 0.246 nan 8.150 nan 0.000 0.509 279 P HA 0.363 nan 4.420 nan 0.000 0.282 279 P C -0.561 176.667 177.300 -0.121 0.000 1.249 279 P CA -0.248 62.711 63.100 -0.236 0.000 0.806 279 P CB 1.424 33.013 31.700 -0.185 0.000 0.984 280 A N 3.772 126.495 122.820 -0.163 0.000 2.391 280 A HA 0.371 4.693 4.320 0.003 0.000 0.316 280 A C -0.405 177.190 177.584 0.020 0.000 1.381 280 A CA -0.432 51.604 52.037 -0.001 0.000 0.998 280 A CB -0.749 18.294 19.000 0.072 0.000 1.147 280 A HN 0.514 nan 8.150 nan 0.000 0.545 281 L N 2.786 124.029 121.223 0.034 0.000 2.257 281 L HA 0.476 4.818 4.340 0.003 0.000 0.290 281 L C -0.307 176.613 176.870 0.084 0.000 1.044 281 L CA -0.026 54.847 54.840 0.054 0.000 0.810 281 L CB 0.950 43.051 42.059 0.070 0.000 1.193 281 L HN 0.677 nan 8.230 nan 0.000 0.425 282 D N 2.312 122.756 120.400 0.073 0.000 2.549 282 D HA 0.181 4.823 4.640 0.003 0.000 0.270 282 D C 0.694 177.025 176.300 0.053 0.000 1.181 282 D CA -0.364 53.663 54.000 0.045 0.000 1.070 282 D CB 1.562 42.369 40.800 0.011 0.000 1.154 282 D HN 0.548 nan 8.370 nan 0.000 0.602 283 K N -0.590 119.814 120.400 0.006 0.000 2.148 283 K HA -0.131 4.191 4.320 0.003 0.000 0.204 283 K C 0.375 176.961 176.600 -0.023 0.000 1.050 283 K CA 1.610 57.916 56.287 0.032 0.000 0.942 283 K CB 0.182 32.685 32.500 0.005 0.000 0.724 283 K HN 0.389 nan 8.250 nan 0.000 0.446 284 D N -0.674 119.542 120.400 -0.307 0.000 2.556 284 D HA 0.041 4.683 4.640 0.003 0.000 0.237 284 D C -0.555 174.876 176.300 -1.448 0.000 1.296 284 D CA -0.402 53.117 54.000 -0.801 0.000 0.807 284 D CB 0.170 40.746 40.800 -0.372 0.000 1.084 284 D HN 0.260 nan 8.370 nan 0.000 0.510 285 K N -1.131 118.669 120.400 -0.999 0.000 2.555 285 K HA 0.816 5.138 4.320 0.003 0.000 0.279 285 K C -1.778 174.694 176.600 -0.214 0.000 0.986 285 K CA -1.208 54.678 56.287 -0.667 0.000 0.880 285 K CB 1.931 34.189 32.500 -0.403 0.000 1.474 285 K HN -0.029 nan 8.250 nan 0.000 0.433 286 A N 1.457 124.196 122.820 -0.135 0.000 2.449 286 A HA 0.593 4.915 4.320 0.003 0.000 0.302 286 A C -1.442 175.829 177.584 -0.521 0.000 1.048 286 A CA -0.811 51.072 52.037 -0.256 0.000 0.708 286 A CB 0.987 19.944 19.000 -0.072 0.000 1.274 286 A HN 0.740 nan 8.150 nan 0.000 0.410 287 H N 0.498 119.421 119.070 -0.245 0.000 2.529 287 H HA 0.683 5.241 4.556 0.003 0.000 0.348 287 H C -1.576 173.479 175.328 -0.455 0.000 1.152 287 H CA -0.240 55.715 56.048 -0.154 0.000 1.202 287 H CB 1.597 31.359 29.762 0.000 0.000 1.562 287 H HN 0.530 nan 8.280 nan 0.000 0.515 288 F N 0.430 120.509 119.950 0.216 0.000 2.565 288 F HA 0.309 4.838 4.527 0.004 0.000 0.313 288 F C 0.163 176.034 175.800 0.119 0.000 1.091 288 F CA -1.150 56.936 58.000 0.144 0.000 0.915 288 F CB 1.973 41.029 39.000 0.094 0.000 1.208 288 F HN 0.282 nan 8.300 nan 0.000 0.453 289 V N -0.104 119.972 119.914 0.270 0.000 2.612 289 V HA 0.881 5.003 4.120 0.003 0.000 0.301 289 V C -0.165 176.147 176.094 0.363 0.000 1.046 289 V CA -0.610 61.801 62.300 0.186 0.000 0.946 289 V CB 1.342 33.173 31.823 0.014 0.000 1.003 289 V HN 0.853 nan 8.190 nan 0.000 0.459 290 S N 2.646 118.536 115.700 0.316 0.000 2.722 290 S HA 0.482 4.954 4.470 0.003 0.000 0.292 290 S C 0.596 175.417 174.600 0.368 0.000 1.135 290 S CA -0.560 57.832 58.200 0.320 0.000 1.003 290 S CB 0.962 64.349 63.200 0.311 0.000 1.067 290 S HN 0.723 nan 8.310 nan 0.000 0.546 291 Y N -0.402 119.800 120.300 -0.162 0.000 2.298 291 Y HA -0.182 4.366 4.550 -0.003 0.000 0.287 291 Y C 1.059 176.720 175.900 -0.399 0.000 1.164 291 Y CA 1.370 59.234 58.100 -0.394 0.000 1.229 291 Y CB -0.257 37.690 38.460 -0.855 0.000 0.977 291 Y HN 0.720 nan 8.280 nan 0.000 0.538 292 Y N -1.118 119.306 120.300 0.206 0.000 2.524 292 Y HA 0.326 4.879 4.550 0.005 0.000 0.266 292 Y C 1.431 177.381 175.900 0.083 0.000 1.180 292 Y CA 0.090 58.260 58.100 0.117 0.000 1.244 292 Y CB 0.749 39.267 38.460 0.097 0.000 1.125 292 Y HN 0.087 nan 8.280 nan 0.000 0.524 293 G N 0.670 109.568 108.800 0.164 0.000 2.149 293 G HA2 -0.259 3.703 3.960 0.003 0.000 0.235 293 G HA3 -0.259 3.703 3.960 0.003 0.000 0.235 293 G C -0.311 174.596 174.900 0.012 0.000 1.018 293 G CA -0.331 44.808 45.100 0.065 0.000 0.728 293 G HN 0.282 nan 8.290 nan 0.000 0.508 294 N N -0.832 117.886 118.700 0.030 0.000 2.476 294 N HA 0.652 5.394 4.740 0.003 0.000 0.275 294 N C -0.012 175.325 175.510 -0.288 0.000 1.190 294 N CA -0.239 52.726 53.050 -0.141 0.000 0.977 294 N CB 1.953 40.396 38.487 -0.074 0.000 1.200 294 N HN 0.133 nan 8.380 nan 0.000 0.515 295 V N 1.664 121.175 119.914 -0.672 0.000 2.540 295 V HA 0.425 4.547 4.120 0.003 0.000 0.302 295 V C -1.067 174.663 176.094 -0.608 0.000 1.035 295 V CA -0.664 61.221 62.300 -0.691 0.000 0.873 295 V CB 0.777 31.763 31.823 -1.395 0.000 0.992 295 V HN 0.497 nan 8.190 nan 0.000 0.428 296 Y N 1.221 121.547 120.300 0.043 0.000 2.509 296 Y HA 0.717 5.270 4.550 0.006 0.000 0.341 296 Y C 0.509 176.609 175.900 0.333 0.000 1.038 296 Y CA -0.528 57.697 58.100 0.209 0.000 1.089 296 Y CB 2.510 41.102 38.460 0.221 0.000 1.241 296 Y HN 0.569 nan 8.280 nan 0.000 0.468 297 S N 0.979 116.965 115.700 0.476 0.000 2.536 297 S HA 0.848 5.320 4.470 0.003 0.000 0.287 297 S C -1.269 173.518 174.600 0.312 0.000 1.101 297 S CA -0.844 57.567 58.200 0.350 0.000 0.950 297 S CB 1.672 65.066 63.200 0.323 0.000 1.056 297 S HN 0.700 nan 8.310 nan 0.000 0.481 298 A N 2.146 125.120 122.820 0.257 0.000 2.332 298 A HA 0.598 4.920 4.320 0.003 0.000 0.300 298 A C -1.101 176.593 177.584 0.184 0.000 1.153 298 A CA -0.613 51.590 52.037 0.278 0.000 0.764 298 A CB 0.647 19.895 19.000 0.413 0.000 1.174 298 A HN 0.682 nan 8.150 nan 0.000 0.467 299 D N 2.906 123.376 120.400 0.117 0.000 2.274 299 D HA 0.423 5.065 4.640 0.003 0.000 0.239 299 D C -0.509 175.828 176.300 0.061 0.000 1.104 299 D CA -0.263 53.723 54.000 -0.023 0.000 0.840 299 D CB 0.591 41.379 40.800 -0.020 0.000 1.100 299 D HN 0.419 nan 8.370 nan 0.000 0.477 300 F N 1.568 121.533 119.950 0.025 0.000 2.855 300 F HA 0.225 4.755 4.527 0.005 0.000 0.317 300 F C 1.546 177.356 175.800 0.016 0.000 1.169 300 F CA -0.686 57.328 58.000 0.023 0.000 1.299 300 F CB -0.311 38.706 39.000 0.028 0.000 0.962 300 F HN 0.159 nan 8.300 nan 0.000 0.506 301 S N -0.428 115.221 115.700 -0.086 0.000 2.402 301 S HA 0.167 4.639 4.470 0.003 0.000 0.229 301 S C 1.257 175.872 174.600 0.024 0.000 1.021 301 S CA 0.519 58.686 58.200 -0.055 0.000 0.974 301 S CB -0.725 62.427 63.200 -0.080 0.000 0.800 301 S HN 0.529 nan 8.310 nan 0.000 0.484 302 G N 0.344 109.170 108.800 0.043 0.000 2.531 302 G HA2 0.433 4.395 3.960 0.003 0.000 0.313 302 G HA3 0.433 4.395 3.960 0.003 0.000 0.313 302 G C -0.269 174.673 174.900 0.070 0.000 1.238 302 G CA -0.405 44.724 45.100 0.048 0.000 0.994 302 G HN 0.052 nan 8.290 nan 0.000 0.493 303 D N -0.069 120.360 120.400 0.048 0.000 2.178 303 D HA 0.109 4.751 4.640 0.003 0.000 0.202 303 D C 1.566 177.890 176.300 0.040 0.000 0.974 303 D CA 1.500 55.523 54.000 0.039 0.000 0.841 303 D CB 0.037 40.849 40.800 0.019 0.000 0.953 303 D HN 0.630 nan 8.370 nan 0.000 0.478 304 E N 0.541 120.766 120.200 0.042 0.000 2.197 304 E HA 0.459 4.811 4.350 0.003 0.000 0.281 304 E C -0.348 176.296 176.600 0.073 0.000 0.995 304 E CA -0.601 55.825 56.400 0.044 0.000 0.808 304 E CB 1.265 30.984 29.700 0.031 0.000 1.093 304 E HN -0.073 nan 8.360 nan 0.000 0.394 305 V N 1.640 121.605 119.914 0.085 0.000 2.530 305 V HA 0.629 4.751 4.120 0.003 0.000 0.282 305 V C 0.802 176.958 176.094 0.104 0.000 1.048 305 V CA -0.145 62.232 62.300 0.128 0.000 0.997 305 V CB 0.550 32.460 31.823 0.144 0.000 0.987 305 V HN 0.968 nan 8.190 nan 0.000 0.477 306 K N 4.176 124.641 120.400 0.108 0.000 2.206 306 K HA 0.775 5.097 4.320 0.003 0.000 0.264 306 K C -0.617 176.057 176.600 0.124 0.000 0.967 306 K CA -0.356 55.988 56.287 0.095 0.000 0.844 306 K CB 1.683 34.226 32.500 0.072 0.000 1.099 306 K HN 1.055 nan 8.250 nan 0.000 0.441 307 V N -2.447 117.544 119.914 0.129 0.000 2.815 307 V HA 0.985 5.107 4.120 0.003 0.000 0.314 307 V C -0.248 175.956 176.094 0.183 0.000 1.064 307 V CA 0.066 62.470 62.300 0.173 0.000 0.952 307 V CB 1.328 33.253 31.823 0.171 0.000 1.020 307 V HN 1.185 nan 8.190 nan 0.000 0.439 308 D N -0.055 120.492 120.400 0.245 0.000 2.599 308 D HA 0.895 5.537 4.640 0.003 0.000 0.252 308 D C 0.028 176.517 176.300 0.315 0.000 1.232 308 D CA 0.070 54.214 54.000 0.240 0.000 0.819 308 D CB 1.310 42.228 40.800 0.196 0.000 1.401 308 D HN 2.434 nan 8.370 nan 0.000 0.429 309 G N -0.025 108.913 108.800 0.230 0.000 2.440 309 G HA2 0.418 4.380 3.960 0.003 0.000 0.684 309 G HA3 0.418 4.380 3.960 0.003 0.000 0.684 309 G C -3.219 171.720 174.900 0.066 0.000 1.309 309 G CA -0.127 45.005 45.100 0.054 0.000 0.931 309 G HN 0.878 nan 8.290 nan 0.000 0.612 310 P HA 0.645 nan 4.420 nan 0.000 0.287 310 P C -0.493 176.770 177.300 -0.062 0.000 1.279 310 P CA -0.651 62.164 63.100 -0.475 0.000 0.867 310 P CB 0.962 32.401 31.700 -0.436 0.000 1.127 311 W N -0.399 120.784 121.300 -0.196 0.000 2.706 311 W HA 0.588 5.252 4.660 0.006 0.000 0.346 311 W C -0.981 175.501 176.519 -0.063 0.000 1.071 311 W CA -1.158 56.135 57.345 -0.087 0.000 1.206 311 W CB 0.750 30.179 29.460 -0.053 0.000 1.413 311 W HN 0.234 nan 8.180 nan 0.000 0.542 312 S N 1.156 116.981 115.700 0.209 0.000 2.537 312 S HA 0.307 4.779 4.470 0.003 0.000 0.275 312 S C 0.974 175.665 174.600 0.153 0.000 1.272 312 S CA -0.628 57.626 58.200 0.089 0.000 1.050 312 S CB 0.759 64.034 63.200 0.125 0.000 0.961 312 S HN 0.514 nan 8.310 nan 0.000 0.496 313 L N 4.185 125.409 121.223 0.003 0.000 2.465 313 L HA 0.159 4.501 4.340 0.003 0.000 0.224 313 L C -0.024 177.012 176.870 0.277 0.000 1.145 313 L CA 0.583 55.501 54.840 0.130 0.000 0.834 313 L CB -0.297 41.806 42.059 0.073 0.000 0.944 313 L HN 0.452 nan 8.230 nan 0.000 0.451 314 L N 0.778 122.135 121.223 0.223 0.000 2.296 314 L HA 0.300 4.642 4.340 0.003 0.000 0.286 314 L C -0.157 176.796 176.870 0.138 0.000 1.023 314 L CA -0.823 54.155 54.840 0.230 0.000 0.812 314 L CB 1.214 43.402 42.059 0.216 0.000 1.223 314 L HN 0.134 nan 8.230 nan 0.000 0.421 315 N N 0.546 119.291 118.700 0.076 0.000 2.405 315 N HA 0.078 4.820 4.740 0.003 0.000 0.269 315 N C 0.331 175.877 175.510 0.059 0.000 1.249 315 N CA -0.490 52.583 53.050 0.037 0.000 0.974 315 N CB 0.521 38.991 38.487 -0.028 0.000 1.204 315 N HN 0.391 nan 8.380 nan 0.000 0.565 316 D N -0.479 119.946 120.400 0.042 0.000 2.116 316 D HA -0.164 4.478 4.640 0.003 0.000 0.193 316 D C 1.317 177.660 176.300 0.071 0.000 0.998 316 D CA 1.599 55.631 54.000 0.053 0.000 0.836 316 D CB -0.166 40.655 40.800 0.035 0.000 0.951 316 D HN 0.715 nan 8.370 nan 0.000 0.449 317 E N 0.309 120.542 120.200 0.055 0.000 2.077 317 E HA -0.144 4.208 4.350 0.003 0.000 0.193 317 E C 1.644 178.337 176.600 0.155 0.000 0.989 317 E CA 1.002 57.449 56.400 0.079 0.000 0.800 317 E CB 0.015 29.736 29.700 0.035 0.000 0.746 317 E HN 0.288 nan 8.360 nan 0.000 0.452 318 D N 1.101 121.586 120.400 0.142 0.000 2.104 318 D HA -0.163 4.479 4.640 0.003 0.000 0.194 318 D C 1.740 178.263 176.300 0.371 0.000 0.994 318 D CA 1.212 55.387 54.000 0.292 0.000 0.830 318 D CB -0.166 40.790 40.800 0.261 0.000 0.959 318 D HN 0.129 nan 8.370 nan 0.000 0.452 319 K N 0.758 121.297 120.400 0.232 0.000 2.103 319 K HA -0.054 4.268 4.320 0.003 0.000 0.207 319 K C 2.165 178.864 176.600 0.165 0.000 1.048 319 K CA 1.148 57.547 56.287 0.186 0.000 0.930 319 K CB -0.121 32.456 32.500 0.129 0.000 0.716 319 K HN 0.037 nan 8.250 nan 0.000 0.444 320 A N 1.580 124.493 122.820 0.155 0.000 1.972 320 A HA -0.165 4.157 4.320 0.003 0.000 0.219 320 A C 1.598 179.262 177.584 0.134 0.000 1.169 320 A CA 1.482 53.594 52.037 0.124 0.000 0.635 320 A CB -0.143 18.921 19.000 0.106 0.000 0.810 320 A HN 0.179 nan 8.150 nan 0.000 0.446 321 K N -0.384 120.141 120.400 0.207 0.000 2.397 321 K HA 0.122 4.444 4.320 0.003 0.000 0.202 321 K C -0.318 176.303 176.600 0.035 0.000 1.022 321 K CA -0.064 56.312 56.287 0.150 0.000 1.141 321 K CB 0.246 32.899 32.500 0.256 0.000 0.857 321 K HN 0.402 nan 8.250 nan 0.000 0.514 322 N N 0.491 119.255 118.700 0.107 0.000 2.740 322 N HA -0.177 4.565 4.740 0.003 0.000 0.248 322 N C -1.319 174.176 175.510 -0.025 0.000 1.062 322 N CA 0.769 53.847 53.050 0.047 0.000 0.704 322 N CB -1.202 37.284 38.487 -0.002 0.000 0.968 322 N HN 0.258 nan 8.380 nan 0.000 0.547 323 W N 0.450 121.747 121.300 -0.004 0.000 2.216 323 W HA 0.374 5.035 4.660 0.003 0.000 0.326 323 W C 1.104 177.489 176.519 -0.224 0.000 1.319 323 W CA -0.147 57.126 57.345 -0.121 0.000 1.213 323 W CB 0.703 30.156 29.460 -0.012 0.000 1.171 323 W HN 0.063 nan 8.180 nan 0.000 0.557 324 V N 1.605 121.385 119.914 -0.224 0.000 3.147 324 V HA 0.660 4.782 4.120 0.003 0.000 0.306 324 V C -2.847 173.011 176.094 -0.392 0.000 1.209 324 V CA -3.461 58.685 62.300 -0.257 0.000 1.023 324 V CB 1.773 33.465 31.823 -0.218 0.000 1.059 324 V HN 0.234 nan 8.190 nan 0.000 0.435 325 P HA 0.612 nan 4.420 nan 0.000 0.274 325 P C -0.110 177.153 177.300 -0.062 0.000 1.237 325 P CA 0.378 63.343 63.100 -0.226 0.000 0.793 325 P CB 1.014 32.521 31.700 -0.321 0.000 0.977 326 G N -0.632 108.158 108.800 -0.017 0.000 2.732 326 G HA2 0.651 4.613 3.960 0.003 0.000 0.296 326 G HA3 0.651 4.613 3.960 0.003 0.000 0.296 326 G C -0.876 174.014 174.900 -0.016 0.000 1.448 326 G CA -0.192 44.959 45.100 0.085 0.000 0.911 326 G HN 0.796 nan 8.290 nan 0.000 0.528 327 G N -0.658 108.093 108.800 -0.082 0.000 2.302 327 G HA2 0.327 4.289 3.960 0.003 0.000 0.264 327 G HA3 0.327 4.289 3.960 0.003 0.000 0.264 327 G C -0.501 174.284 174.900 -0.192 0.000 1.335 327 G CA 0.147 45.206 45.100 -0.069 0.000 0.982 327 G HN 0.751 nan 8.290 nan 0.000 0.473 328 Y N -0.046 120.366 120.300 0.187 0.000 3.031 328 Y HA 0.389 4.936 4.550 -0.005 0.000 0.193 328 Y C 1.590 177.679 175.900 0.314 0.000 0.940 328 Y CA 0.197 58.428 58.100 0.218 0.000 1.653 328 Y CB 0.364 38.765 38.460 -0.099 0.000 1.333 328 Y HN 0.306 nan 8.280 nan 0.000 0.451 329 N N 2.900 121.824 118.700 0.373 0.000 3.124 329 N HA 0.137 4.879 4.740 0.003 0.000 0.284 329 N C 0.433 176.070 175.510 0.211 0.000 1.209 329 N CA 0.209 53.434 53.050 0.292 0.000 1.149 329 N CB 0.251 38.867 38.487 0.215 0.000 1.434 329 N HN 0.481 nan 8.380 nan 0.000 0.529 330 L N -0.984 120.320 121.223 0.135 0.000 2.607 330 L HA 0.315 4.657 4.340 0.003 0.000 0.228 330 L C 0.246 176.939 176.870 -0.295 0.000 1.123 330 L CA -0.089 54.754 54.840 0.004 0.000 0.890 330 L CB 0.225 42.260 42.059 -0.040 0.000 1.103 330 L HN -0.085 nan 8.230 nan 0.000 0.468 331 V N -2.733 117.081 119.914 -0.166 0.000 3.141 331 V HA 1.056 5.178 4.120 0.003 0.000 0.312 331 V C -0.127 175.928 176.094 -0.066 0.000 1.157 331 V CA 0.038 62.246 62.300 -0.153 0.000 1.041 331 V CB 1.212 32.985 31.823 -0.083 0.000 1.071 331 V HN 0.124 nan 8.190 nan 0.000 0.441 332 G N 0.417 109.218 108.800 0.002 0.000 2.673 332 G HA2 0.657 4.619 3.960 0.003 0.000 0.292 332 G HA3 0.657 4.619 3.960 0.003 0.000 0.292 332 G C -2.394 172.612 174.900 0.177 0.000 1.450 332 G CA -0.692 44.445 45.100 0.062 0.000 0.837 332 G HN 1.227 nan 8.290 nan 0.000 0.505 333 L N 0.837 122.159 121.223 0.165 0.000 2.410 333 L HA 0.550 4.892 4.340 0.003 0.000 0.270 333 L C -0.475 176.527 176.870 0.220 0.000 0.983 333 L CA -0.828 54.138 54.840 0.210 0.000 0.822 333 L CB 1.948 44.099 42.059 0.155 0.000 1.285 333 L HN 0.729 nan 8.230 nan 0.000 0.409 334 H N 4.998 124.189 119.070 0.202 0.000 2.820 334 H HA 0.279 4.836 4.556 0.003 0.000 0.278 334 H C 0.520 175.901 175.328 0.088 0.000 1.142 334 H CA -0.036 56.093 56.048 0.135 0.000 1.346 334 H CB 0.918 30.809 29.762 0.216 0.000 1.438 334 H HN 0.741 nan 8.280 nan 0.000 0.473 335 R N 2.968 123.350 120.500 -0.196 0.000 2.081 335 R HA -0.112 4.230 4.340 0.003 0.000 0.235 335 R C 2.248 178.464 176.300 -0.139 0.000 1.131 335 R CA 1.382 57.414 56.100 -0.113 0.000 0.960 335 R CB 0.004 30.249 30.300 -0.091 0.000 0.856 335 R HN 0.600 nan 8.270 nan 0.000 0.436 336 A N 1.002 123.642 122.820 -0.300 0.000 1.902 336 A HA -0.174 4.148 4.320 0.003 0.000 0.217 336 A C 2.146 179.730 177.584 -0.001 0.000 1.181 336 A CA 2.015 53.966 52.037 -0.143 0.000 0.623 336 A CB -0.377 18.533 19.000 -0.150 0.000 0.818 336 A HN 0.444 nan 8.150 nan 0.000 0.443 337 S N -2.406 113.370 115.700 0.127 0.000 2.524 337 S HA 0.381 4.853 4.470 0.003 0.000 0.216 337 S C 1.463 176.122 174.600 0.098 0.000 0.987 337 S CA 1.063 59.367 58.200 0.173 0.000 0.909 337 S CB -0.196 63.181 63.200 0.295 0.000 0.781 337 S HN 1.905 nan 8.310 nan 0.000 0.521 338 G N 1.854 110.706 108.800 0.086 0.000 2.168 338 G HA2 -0.302 3.660 3.960 0.003 0.000 0.257 338 G HA3 -0.302 3.660 3.960 0.003 0.000 0.257 338 G C 0.069 174.986 174.900 0.028 0.000 0.997 338 G CA 0.133 45.263 45.100 0.049 0.000 0.708 338 G HN 0.583 nan 8.290 nan 0.000 0.520 339 R N -0.438 120.110 120.500 0.080 0.000 2.389 339 R HA 0.489 4.831 4.340 0.003 0.000 0.295 339 R C 0.516 176.777 176.300 -0.066 0.000 1.075 339 R CA -0.069 56.000 56.100 -0.052 0.000 1.005 339 R CB 0.728 30.977 30.300 -0.085 0.000 0.987 339 R HN 0.429 nan 8.270 nan 0.000 0.452 340 M N 3.510 122.985 119.600 -0.208 0.000 2.268 340 M HA 0.318 4.800 4.480 0.003 0.000 0.344 340 M C -1.587 174.513 176.300 -0.334 0.000 1.106 340 M CA -0.637 54.587 55.300 -0.126 0.000 1.010 340 M CB 1.039 33.593 32.600 -0.076 0.000 1.649 340 M HN 0.433 nan 8.290 nan 0.000 0.443 341 Y N 3.535 123.793 120.300 -0.070 0.000 2.341 341 Y HA 0.672 5.223 4.550 0.002 0.000 0.337 341 Y C -0.594 175.175 175.900 -0.218 0.000 1.014 341 Y CA -0.718 57.305 58.100 -0.128 0.000 1.111 341 Y CB 1.741 40.102 38.460 -0.166 0.000 1.194 341 Y HN 0.394 nan 8.280 nan 0.000 0.462 342 V N 3.905 123.749 119.914 -0.116 0.000 2.777 342 V HA 0.330 4.452 4.120 0.003 0.000 0.306 342 V C -0.777 175.202 176.094 -0.192 0.000 1.112 342 V CA -1.532 60.636 62.300 -0.219 0.000 0.917 342 V CB 1.590 33.317 31.823 -0.160 0.000 1.018 342 V HN 0.583 nan 8.190 nan 0.000 0.426 343 F N 5.030 124.915 119.950 -0.109 0.000 2.456 343 F HA 0.569 5.096 4.527 0.001 0.000 0.358 343 F C 0.517 176.206 175.800 -0.185 0.000 1.095 343 F CA -0.040 57.898 58.000 -0.103 0.000 1.216 343 F CB 0.882 39.846 39.000 -0.060 0.000 1.125 343 F HN 0.247 nan 8.300 nan 0.000 0.549 344 M N 4.290 123.901 119.600 0.020 0.000 2.572 344 M HA 0.363 4.845 4.480 0.003 0.000 0.299 344 M C -0.651 175.759 176.300 0.184 0.000 1.205 344 M CA -0.634 54.578 55.300 -0.147 0.000 0.876 344 M CB 2.487 34.576 32.600 -0.851 0.000 1.728 344 M HN 0.634 nan 8.290 nan 0.000 0.458 345 H N -0.160 118.945 119.070 0.058 0.000 2.930 345 H HA 0.673 5.231 4.556 0.003 0.000 0.371 345 H C -3.295 171.684 175.328 -0.582 0.000 1.169 345 H CA -1.767 54.183 56.048 -0.163 0.000 1.157 345 H CB 1.943 31.670 29.762 -0.058 0.000 1.789 345 H HN 0.287 nan 8.280 nan 0.000 0.547 346 P HA 0.073 nan 4.420 nan 0.000 0.279 346 P C -0.511 176.528 177.300 -0.435 0.000 1.282 346 P CA -0.094 62.279 63.100 -1.212 0.000 0.788 346 P CB 0.783 31.706 31.700 -1.293 0.000 1.139 347 D N -2.664 117.548 120.400 -0.314 0.000 2.772 347 D HA -0.126 4.516 4.640 0.003 0.000 0.233 347 D C 0.724 176.984 176.300 -0.066 0.000 1.143 347 D CA 1.317 55.244 54.000 -0.121 0.000 0.700 347 D CB -2.049 38.713 40.800 -0.064 0.000 1.076 347 D HN 0.642 nan 8.370 nan 0.000 0.430 348 G N 0.511 109.243 108.800 -0.114 0.000 2.441 348 G HA2 0.369 4.331 3.960 0.003 0.000 0.243 348 G HA3 0.369 4.331 3.960 0.003 0.000 0.243 348 G C 0.475 175.358 174.900 -0.029 0.000 1.281 348 G CA 0.244 45.289 45.100 -0.091 0.000 0.854 348 G HN 0.437 nan 8.290 nan 0.000 0.560 349 K N 0.262 120.639 120.400 -0.039 0.000 2.614 349 K HA 0.433 4.755 4.320 0.003 0.000 0.293 349 K C -1.055 175.543 176.600 -0.004 0.000 1.045 349 K CA -1.026 55.267 56.287 0.009 0.000 0.880 349 K CB 0.892 33.393 32.500 0.003 0.000 1.552 349 K HN 0.324 nan 8.250 nan 0.000 0.404 350 E N 0.181 120.410 120.200 0.048 0.000 2.493 350 E HA 0.223 4.575 4.350 0.003 0.000 0.255 350 E C 0.751 177.364 176.600 0.022 0.000 0.999 350 E CA 2.253 58.691 56.400 0.063 0.000 0.934 350 E CB -0.246 29.501 29.700 0.079 0.000 0.940 350 E HN 0.849 nan 8.360 nan 0.000 0.473 351 G N 2.995 111.831 108.800 0.061 0.000 2.184 351 G HA2 -0.271 3.691 3.960 0.003 0.000 0.206 351 G HA3 -0.271 3.691 3.960 0.003 0.000 0.206 351 G C 0.747 175.479 174.900 -0.280 0.000 0.995 351 G CA 0.490 45.583 45.100 -0.012 0.000 0.651 351 G HN 0.898 nan 8.290 nan 0.000 0.511 352 T N -1.436 112.867 114.554 -0.419 0.000 3.134 352 T HA 0.235 4.587 4.350 0.003 0.000 0.260 352 T C 1.783 176.152 174.700 -0.551 0.000 1.027 352 T CA 0.883 62.352 62.100 -1.052 0.000 0.913 352 T CB -0.512 67.663 68.868 -1.154 0.000 1.046 352 T HN 0.716 nan 8.240 nan 0.000 0.553 353 H N 1.222 120.074 119.070 -0.363 0.000 2.545 353 H HA 0.205 4.759 4.556 -0.003 0.000 0.282 353 H C 0.890 176.167 175.328 -0.086 0.000 1.020 353 H CA 0.491 56.378 56.048 -0.269 0.000 1.243 353 H CB -0.127 29.076 29.762 -0.932 0.000 1.377 353 H HN 0.411 nan 8.280 nan 0.000 0.581 354 K N 0.292 120.475 120.400 -0.362 0.000 2.455 354 K HA 0.159 4.481 4.320 0.003 0.000 0.206 354 K C -0.655 175.895 176.600 -0.083 0.000 1.027 354 K CA -0.530 55.557 56.287 -0.333 0.000 1.113 354 K CB 0.500 32.700 32.500 -0.501 0.000 0.850 354 K HN -0.065 nan 8.250 nan 0.000 0.503 355 F N 2.345 122.068 119.950 -0.379 0.000 2.459 355 F HA 0.164 4.691 4.527 0.000 0.000 0.346 355 F C -1.768 173.832 175.800 -0.334 0.000 1.128 355 F CA -2.963 54.775 58.000 -0.437 0.000 1.268 355 F CB -0.042 38.461 39.000 -0.828 0.000 1.161 355 F HN -0.092 nan 8.300 nan 0.000 0.583 356 P HA 0.078 nan 4.420 nan 0.000 0.268 356 P C -1.063 176.168 177.300 -0.116 0.000 1.208 356 P CA -0.198 62.803 63.100 -0.164 0.000 0.777 356 P CB 0.400 31.987 31.700 -0.188 0.000 0.875 357 A N 2.698 125.408 122.820 -0.184 0.000 2.491 357 A HA 0.350 4.672 4.320 0.003 0.000 0.261 357 A C 1.534 179.143 177.584 0.041 0.000 1.101 357 A CA 0.459 52.467 52.037 -0.048 0.000 0.772 357 A CB -0.531 18.353 19.000 -0.193 0.000 1.043 357 A HN 0.600 nan 8.150 nan 0.000 0.501 358 A N 2.833 125.747 122.820 0.157 0.000 1.929 358 A HA 0.119 4.441 4.320 0.003 0.000 0.216 358 A C 0.865 178.624 177.584 0.292 0.000 1.176 358 A CA 1.312 53.471 52.037 0.203 0.000 0.628 358 A CB -0.061 19.072 19.000 0.221 0.000 0.816 358 A HN 0.833 nan 8.150 nan 0.000 0.444 359 E N -1.696 118.723 120.200 0.364 0.000 2.429 359 E HA 0.588 4.940 4.350 0.003 0.000 0.276 359 E C -1.567 175.223 176.600 0.317 0.000 0.953 359 E CA -0.744 55.870 56.400 0.357 0.000 0.787 359 E CB 1.896 31.887 29.700 0.486 0.000 1.307 359 E HN 0.263 nan 8.360 nan 0.000 0.458 360 I N 1.355 122.120 120.570 0.324 0.000 2.336 360 I HA 0.322 4.494 4.170 0.003 0.000 0.292 360 I C -0.810 175.538 176.117 0.385 0.000 0.991 360 I CA -0.679 60.799 61.300 0.297 0.000 1.227 360 I CB 0.623 38.743 38.000 0.199 0.000 1.366 360 I HN 0.237 nan 8.210 nan 0.000 0.466 361 W N 5.351 126.633 121.300 -0.030 0.000 2.496 361 W HA 0.559 5.223 4.660 0.007 0.000 0.327 361 W C -0.626 175.785 176.519 -0.180 0.000 1.086 361 W CA -1.033 56.244 57.345 -0.114 0.000 1.222 361 W CB 1.252 30.630 29.460 -0.137 0.000 1.304 361 W HN -0.006 nan 8.180 nan 0.000 0.547 362 V N 5.655 125.544 119.914 -0.041 0.000 2.350 362 V HA 0.386 4.508 4.120 0.003 0.000 0.285 362 V C -0.049 175.911 176.094 -0.222 0.000 1.014 362 V CA -0.894 61.216 62.300 -0.316 0.000 0.831 362 V CB 0.867 32.477 31.823 -0.356 0.000 1.000 362 V HN 0.335 nan 8.190 nan 0.000 0.433 363 M N 3.307 122.783 119.600 -0.206 0.000 2.336 363 M HA 0.455 4.937 4.480 0.003 0.000 0.342 363 M C -0.393 175.849 176.300 -0.097 0.000 1.128 363 M CA -0.645 54.617 55.300 -0.065 0.000 1.016 363 M CB 1.523 34.178 32.600 0.090 0.000 1.665 363 M HN 0.557 nan 8.290 nan 0.000 0.445 364 D N 2.360 122.710 120.400 -0.083 0.000 2.339 364 D HA 0.124 4.766 4.640 0.003 0.000 0.241 364 D C 0.913 177.140 176.300 -0.122 0.000 1.183 364 D CA 0.136 54.075 54.000 -0.101 0.000 0.859 364 D CB 1.214 41.948 40.800 -0.110 0.000 1.067 364 D HN 0.755 nan 8.370 nan 0.000 0.484 365 T N 0.771 115.257 114.554 -0.113 0.000 3.055 365 T HA -0.039 4.313 4.350 0.003 0.000 0.265 365 T C 1.887 176.444 174.700 -0.238 0.000 1.111 365 T CA 1.292 63.300 62.100 -0.154 0.000 1.118 365 T CB 0.037 68.774 68.868 -0.219 0.000 0.909 365 T HN 0.376 nan 8.240 nan 0.000 0.501 366 K N 2.042 122.335 120.400 -0.179 0.000 2.005 366 K HA 0.017 4.339 4.320 0.003 0.000 0.206 366 K C 2.591 179.047 176.600 -0.240 0.000 1.044 366 K CA 1.840 58.024 56.287 -0.172 0.000 0.942 366 K CB -1.729 30.708 32.500 -0.106 0.000 0.727 366 K HN 0.694 nan 8.250 nan 0.000 0.439 367 T N -1.812 112.608 114.554 -0.223 0.000 3.088 367 T HA 0.071 4.423 4.350 0.003 0.000 0.259 367 T C 0.754 175.255 174.700 -0.331 0.000 1.122 367 T CA 0.888 62.853 62.100 -0.226 0.000 1.095 367 T CB -0.360 68.414 68.868 -0.157 0.000 0.930 367 T HN 0.562 nan 8.240 nan 0.000 0.508 368 K N 0.728 120.828 120.400 -0.501 0.000 3.129 368 K HA -0.133 4.189 4.320 0.003 0.000 0.273 368 K C -0.617 175.805 176.600 -0.297 0.000 1.123 368 K CA 0.509 56.290 56.287 -0.843 0.000 0.800 368 K CB -1.122 30.620 32.500 -1.264 0.000 1.238 368 K HN 0.500 nan 8.250 nan 0.000 0.492 369 Q N 0.367 120.074 119.800 -0.156 0.000 2.413 369 Q HA 0.340 4.682 4.340 0.003 0.000 0.276 369 Q C -0.366 175.599 176.000 -0.057 0.000 1.099 369 Q CA -0.859 54.902 55.803 -0.070 0.000 0.814 369 Q CB 1.899 30.577 28.738 -0.101 0.000 1.379 369 Q HN 0.213 nan 8.270 nan 0.000 0.436 370 R N 0.664 121.114 120.500 -0.083 0.000 2.491 370 R HA 0.168 4.510 4.340 0.003 0.000 0.283 370 R C 0.850 177.049 176.300 -0.169 0.000 1.072 370 R CA 0.186 56.194 56.100 -0.152 0.000 1.048 370 R CB 0.429 30.544 30.300 -0.308 0.000 0.983 370 R HN 0.545 nan 8.270 nan 0.000 0.450 371 V N 0.458 120.274 119.914 -0.163 0.000 3.645 371 V HA 0.535 4.657 4.120 0.003 0.000 0.275 371 V C 0.171 176.176 176.094 -0.148 0.000 1.356 371 V CA 0.571 62.784 62.300 -0.144 0.000 1.051 371 V CB 0.176 31.927 31.823 -0.119 0.000 0.828 371 V HN 0.706 nan 8.190 nan 0.000 0.441 372 A N 1.254 123.968 122.820 -0.177 0.000 2.608 372 A HA 0.879 5.201 4.320 0.003 0.000 0.292 372 A C -0.844 176.626 177.584 -0.191 0.000 1.066 372 A CA -0.783 51.162 52.037 -0.153 0.000 0.676 372 A CB 1.490 20.439 19.000 -0.086 0.000 1.277 372 A HN 0.660 nan 8.150 nan 0.000 0.413 373 R N 0.695 121.098 120.500 -0.161 0.000 2.548 373 R HA 0.786 5.128 4.340 0.003 0.000 0.280 373 R C -1.245 175.062 176.300 0.011 0.000 1.061 373 R CA -0.515 55.519 56.100 -0.109 0.000 0.915 373 R CB 1.131 31.212 30.300 -0.365 0.000 1.210 373 R HN 1.259 nan 8.270 nan 0.000 0.442 374 I N -1.826 118.809 120.570 0.109 0.000 3.074 374 I HA 0.642 4.814 4.170 0.003 0.000 0.310 374 I C -2.809 173.414 176.117 0.177 0.000 1.153 374 I CA -3.351 58.023 61.300 0.124 0.000 0.993 374 I CB 2.623 40.691 38.000 0.114 0.000 1.237 374 I HN 0.335 nan 8.210 nan 0.000 0.443 375 P HA 0.121 nan 4.420 nan 0.000 0.265 375 P C 0.606 178.022 177.300 0.193 0.000 1.193 375 P CA 0.150 63.358 63.100 0.180 0.000 0.765 375 P CB 0.794 32.584 31.700 0.150 0.000 0.823 376 G N 2.993 111.898 108.800 0.176 0.000 2.683 376 G HA2 -0.115 3.847 3.960 0.003 0.000 0.213 376 G HA3 -0.115 3.847 3.960 0.003 0.000 0.213 376 G C 0.418 175.363 174.900 0.075 0.000 1.142 376 G CA -0.241 44.944 45.100 0.141 0.000 0.793 376 G HN 0.527 nan 8.290 nan 0.000 0.534 377 R N 0.126 120.673 120.500 0.077 0.000 3.516 377 R HA -0.162 4.180 4.340 0.003 0.000 0.271 377 R C -0.142 176.139 176.300 -0.031 0.000 1.098 377 R CA 0.557 56.681 56.100 0.040 0.000 0.732 377 R CB -1.911 28.438 30.300 0.081 0.000 1.152 377 R HN 0.344 nan 8.270 nan 0.000 0.455 378 D N -2.653 117.709 120.400 -0.063 0.000 2.882 378 D HA -0.209 4.433 4.640 0.003 0.000 0.229 378 D C 0.344 176.519 176.300 -0.208 0.000 1.167 378 D CA 1.688 55.613 54.000 -0.124 0.000 0.759 378 D CB -1.016 39.723 40.800 -0.101 0.000 1.088 378 D HN 0.689 nan 8.370 nan 0.000 0.425 379 A N -0.353 122.277 122.820 -0.317 0.000 2.445 379 A HA 0.450 4.772 4.320 0.003 0.000 0.242 379 A C 1.394 178.511 177.584 -0.778 0.000 1.075 379 A CA 0.052 51.773 52.037 -0.527 0.000 0.777 379 A CB 0.472 19.095 19.000 -0.629 0.000 1.013 379 A HN 0.278 nan 8.150 nan 0.000 0.493 380 L N 0.589 121.538 121.223 -0.456 0.000 2.653 380 L HA 0.195 4.537 4.340 0.003 0.000 0.230 380 L C 0.527 177.505 176.870 0.180 0.000 1.055 380 L CA 0.424 55.173 54.840 -0.151 0.000 0.880 380 L CB 0.405 42.511 42.059 0.078 0.000 1.195 380 L HN 0.614 nan 8.230 nan 0.000 0.492 381 S N 0.263 116.109 115.700 0.244 0.000 2.569 381 S HA 0.797 5.269 4.470 0.003 0.000 0.280 381 S C -0.663 174.205 174.600 0.447 0.000 1.111 381 S CA -0.641 57.797 58.200 0.398 0.000 0.887 381 S CB 2.498 65.802 63.200 0.173 0.000 1.095 381 S HN 0.165 nan 8.310 nan 0.000 0.476 382 M N 0.043 119.820 119.600 0.295 0.000 2.716 382 M HA 0.862 5.344 4.480 0.003 0.000 0.278 382 M C -0.977 175.378 176.300 0.092 0.000 1.281 382 M CA -0.529 54.872 55.300 0.168 0.000 0.814 382 M CB 2.095 34.694 32.600 -0.002 0.000 1.719 382 M HN 0.515 nan 8.290 nan 0.000 0.457 383 T N 0.582 115.185 114.554 0.081 0.000 2.889 383 T HA 0.696 5.048 4.350 0.003 0.000 0.315 383 T C -1.914 172.875 174.700 0.149 0.000 1.291 383 T CA -0.654 61.512 62.100 0.110 0.000 1.028 383 T CB 1.643 70.590 68.868 0.133 0.000 1.235 383 T HN 0.620 nan 8.240 nan 0.000 0.491 384 I N 2.901 123.549 120.570 0.130 0.000 2.474 384 I HA 0.444 4.616 4.170 0.003 0.000 0.294 384 I C -0.332 175.799 176.117 0.023 0.000 1.005 384 I CA -0.714 60.623 61.300 0.061 0.000 1.113 384 I CB 1.726 39.724 38.000 -0.002 0.000 1.289 384 I HN 0.768 nan 8.210 nan 0.000 0.436 385 D N 3.968 124.249 120.400 -0.198 0.000 2.303 385 D HA 0.263 4.905 4.640 0.003 0.000 0.236 385 D C 0.801 176.966 176.300 -0.223 0.000 1.068 385 D CA -0.310 53.424 54.000 -0.444 0.000 0.830 385 D CB 1.372 41.443 40.800 -1.214 0.000 1.109 385 D HN 0.280 nan 8.370 nan 0.000 0.496 386 Q N 2.286 122.000 119.800 -0.144 0.000 2.245 386 Q HA -0.090 4.252 4.340 0.003 0.000 0.201 386 Q C 1.228 177.173 176.000 -0.092 0.000 0.955 386 Q CA 1.034 56.774 55.803 -0.106 0.000 0.870 386 Q CB 0.086 28.759 28.738 -0.108 0.000 0.945 386 Q HN 0.585 nan 8.270 nan 0.000 0.461 387 Q N 0.008 119.742 119.800 -0.111 0.000 2.269 387 Q HA 0.017 4.359 4.340 0.003 0.000 0.201 387 Q C 1.119 177.082 176.000 -0.062 0.000 0.946 387 Q CA 0.908 56.667 55.803 -0.073 0.000 0.877 387 Q CB 0.347 29.050 28.738 -0.060 0.000 0.963 387 Q HN 0.056 nan 8.270 nan 0.000 0.472 388 R N 0.007 120.438 120.500 -0.116 0.000 2.476 388 R HA 0.236 4.578 4.340 0.003 0.000 0.276 388 R C -0.704 175.559 176.300 -0.061 0.000 0.941 388 R CA -0.076 55.975 56.100 -0.082 0.000 1.088 388 R CB 0.423 30.658 30.300 -0.109 0.000 1.216 388 R HN 0.100 nan 8.270 nan 0.000 0.533 389 N N 0.981 119.658 118.700 -0.037 0.000 2.708 389 N HA -0.195 4.547 4.740 0.003 0.000 0.255 389 N C -1.083 174.397 175.510 -0.049 0.000 1.046 389 N CA 0.892 53.962 53.050 0.033 0.000 0.715 389 N CB -1.223 37.311 38.487 0.079 0.000 0.895 389 N HN 0.228 nan 8.380 nan 0.000 0.545 390 L N -0.216 120.938 121.223 -0.114 0.000 2.333 390 L HA 0.691 5.033 4.340 0.003 0.000 0.263 390 L C 0.210 177.062 176.870 -0.030 0.000 1.014 390 L CA -0.699 54.097 54.840 -0.074 0.000 0.820 390 L CB 2.272 44.254 42.059 -0.127 0.000 1.352 390 L HN 0.149 nan 8.230 nan 0.000 0.421 391 M N 2.665 122.300 119.600 0.058 0.000 2.327 391 M HA 0.569 5.051 4.480 0.003 0.000 0.298 391 M C -1.993 174.436 176.300 0.215 0.000 1.065 391 M CA -0.469 54.866 55.300 0.058 0.000 0.916 391 M CB 2.025 34.514 32.600 -0.186 0.000 1.630 391 M HN 0.463 nan 8.290 nan 0.000 0.442 392 L N 3.553 124.886 121.223 0.183 0.000 2.325 392 L HA 0.723 5.065 4.340 0.003 0.000 0.278 392 L C 0.095 177.069 176.870 0.172 0.000 1.023 392 L CA -0.677 54.232 54.840 0.116 0.000 0.811 392 L CB 2.005 44.003 42.059 -0.101 0.000 1.249 392 L HN 0.810 nan 8.230 nan 0.000 0.431 393 T N 0.439 115.135 114.554 0.237 0.000 2.924 393 T HA 0.782 5.134 4.350 0.003 0.000 0.291 393 T C -1.004 173.775 174.700 0.132 0.000 1.045 393 T CA -0.795 61.470 62.100 0.275 0.000 1.015 393 T CB 2.213 71.330 68.868 0.415 0.000 1.103 393 T HN 0.372 nan 8.240 nan 0.000 0.496 394 L N 1.891 123.168 121.223 0.091 0.000 2.493 394 L HA 0.595 4.937 4.340 0.003 0.000 0.265 394 L C -0.603 176.238 176.870 -0.048 0.000 0.954 394 L CA -0.347 54.496 54.840 0.005 0.000 0.844 394 L CB 2.140 44.201 42.059 0.004 0.000 1.302 394 L HN 0.881 nan 8.230 nan 0.000 0.405 395 D N 1.896 122.254 120.400 -0.069 0.000 2.363 395 D HA 0.399 5.041 4.640 0.003 0.000 0.214 395 D C 1.077 177.322 176.300 -0.093 0.000 1.093 395 D CA 0.561 54.502 54.000 -0.098 0.000 0.837 395 D CB 0.823 41.569 40.800 -0.091 0.000 0.948 395 D HN 0.938 nan 8.370 nan 0.000 0.507 396 G N -0.828 107.919 108.800 -0.088 0.000 2.391 396 G HA2 -0.155 3.807 3.960 0.003 0.000 0.204 396 G HA3 -0.155 3.807 3.960 0.003 0.000 0.204 396 G C 1.068 175.925 174.900 -0.071 0.000 1.012 396 G CA 0.053 45.094 45.100 -0.098 0.000 0.651 396 G HN 0.770 nan 8.290 nan 0.000 0.494 397 G N -0.304 108.461 108.800 -0.059 0.000 2.535 397 G HA2 0.338 4.300 3.960 0.003 0.000 0.191 397 G HA3 0.338 4.300 3.960 0.003 0.000 0.191 397 G C 0.093 174.963 174.900 -0.050 0.000 1.242 397 G CA 0.562 45.639 45.100 -0.039 0.000 0.797 397 G HN 0.451 nan 8.290 nan 0.000 0.863 398 N N 0.472 119.133 118.700 -0.064 0.000 2.314 398 N HA 0.560 5.302 4.740 0.003 0.000 0.304 398 N C -1.333 174.128 175.510 -0.081 0.000 1.073 398 N CA -0.253 52.749 53.050 -0.081 0.000 0.822 398 N CB 3.043 41.490 38.487 -0.066 0.000 1.280 398 N HN -0.137 nan 8.380 nan 0.000 0.489 399 V N 2.129 121.976 119.914 -0.112 0.000 2.417 399 V HA 0.344 4.466 4.120 0.003 0.000 0.291 399 V C -0.221 175.826 176.094 -0.079 0.000 1.024 399 V CA -0.865 61.379 62.300 -0.093 0.000 0.861 399 V CB 1.390 33.126 31.823 -0.145 0.000 0.985 399 V HN 0.552 nan 8.190 nan 0.000 0.436 400 N N 3.187 121.869 118.700 -0.029 0.000 2.430 400 N HA 0.527 5.269 4.740 0.003 0.000 0.292 400 N C -0.899 174.568 175.510 -0.073 0.000 1.051 400 N CA -0.346 52.656 53.050 -0.081 0.000 0.917 400 N CB 2.512 40.985 38.487 -0.023 0.000 1.164 400 N HN 0.368 nan 8.380 nan 0.000 0.484 401 V N 3.060 122.872 119.914 -0.169 0.000 2.370 401 V HA 0.383 4.505 4.120 0.003 0.000 0.283 401 V C -0.915 175.069 176.094 -0.184 0.000 1.023 401 V CA -0.590 61.674 62.300 -0.060 0.000 0.857 401 V CB 0.039 31.886 31.823 0.039 0.000 0.985 401 V HN 0.501 nan 8.190 nan 0.000 0.443 402 Y N 1.632 121.957 120.300 0.043 0.000 2.446 402 Y HA 0.485 5.037 4.550 0.003 0.000 0.345 402 Y C 0.100 176.006 175.900 0.010 0.000 0.984 402 Y CA -1.079 57.038 58.100 0.028 0.000 1.058 402 Y CB 1.622 40.090 38.460 0.014 0.000 1.220 402 Y HN 0.642 nan 8.280 nan 0.000 0.455 403 D N 3.606 124.107 120.400 0.167 0.000 2.295 403 D HA 0.176 4.818 4.640 0.003 0.000 0.248 403 D C 0.142 176.482 176.300 0.066 0.000 1.154 403 D CA -0.187 53.867 54.000 0.090 0.000 0.857 403 D CB 0.614 41.459 40.800 0.074 0.000 1.117 403 D HN 0.595 nan 8.370 nan 0.000 0.468 404 I N 1.008 121.568 120.570 -0.017 0.000 3.762 404 I HA 0.192 4.364 4.170 0.003 0.000 0.333 404 I C 1.046 177.064 176.117 -0.165 0.000 1.566 404 I CA -0.471 60.779 61.300 -0.083 0.000 1.129 404 I CB 0.185 38.058 38.000 -0.212 0.000 1.218 404 I HN 0.192 nan 8.210 nan 0.000 0.456 405 S N -0.467 115.182 115.700 -0.085 0.000 2.474 405 S HA 0.063 4.535 4.470 0.003 0.000 0.235 405 S C 0.877 175.444 174.600 -0.055 0.000 0.997 405 S CA 0.412 58.569 58.200 -0.072 0.000 0.949 405 S CB -0.288 62.908 63.200 -0.006 0.000 0.766 405 S HN 0.585 nan 8.310 nan 0.000 0.517 406 Q N 0.294 120.072 119.800 -0.036 0.000 2.416 406 Q HA 0.453 4.795 4.340 0.003 0.000 0.279 406 Q C -2.266 173.724 176.000 -0.016 0.000 1.101 406 Q CA -2.411 53.380 55.803 -0.019 0.000 0.830 406 Q CB 0.802 29.539 28.738 -0.001 0.000 1.402 406 Q HN -0.036 nan 8.270 nan 0.000 0.445 407 P HA -0.194 nan 4.420 nan 0.000 0.216 407 P C -0.160 177.134 177.300 -0.009 0.000 1.154 407 P CA 1.428 64.511 63.100 -0.029 0.000 0.865 407 P CB 0.352 32.025 31.700 -0.044 0.000 0.789 408 E N 0.103 120.305 120.200 0.003 0.000 2.194 408 E HA 0.186 4.538 4.350 0.003 0.000 0.284 408 E C -2.268 174.370 176.600 0.063 0.000 1.035 408 E CA -2.696 53.719 56.400 0.025 0.000 0.836 408 E CB 0.402 30.112 29.700 0.017 0.000 1.070 408 E HN 0.038 nan 8.360 nan 0.000 0.401 409 P HA 0.068 nan 4.420 nan 0.000 0.271 409 P C -1.340 176.079 177.300 0.198 0.000 1.218 409 P CA 0.009 63.187 63.100 0.131 0.000 0.780 409 P CB 0.566 32.291 31.700 0.043 0.000 0.901 410 K N 1.744 122.284 120.400 0.233 0.000 2.376 410 K HA 0.403 4.725 4.320 0.003 0.000 0.257 410 K C -0.770 175.945 176.600 0.192 0.000 0.939 410 K CA -1.045 55.356 56.287 0.190 0.000 0.809 410 K CB 1.458 34.019 32.500 0.101 0.000 1.121 410 K HN 0.270 nan 8.250 nan 0.000 0.425 411 L N 4.735 126.008 121.223 0.083 0.000 2.418 411 L HA 0.084 4.426 4.340 0.003 0.000 0.274 411 L C 0.345 177.130 176.870 -0.140 0.000 1.135 411 L CA 0.515 55.205 54.840 -0.250 0.000 0.870 411 L CB 0.179 42.093 42.059 -0.241 0.000 1.154 411 L HN 0.761 nan 8.230 nan 0.000 0.462 412 L N 4.890 126.017 121.223 -0.160 0.000 2.286 412 L HA 0.281 4.623 4.340 0.003 0.000 0.203 412 L C 0.763 177.594 176.870 -0.064 0.000 1.068 412 L CA 0.195 54.999 54.840 -0.059 0.000 0.811 412 L CB -0.231 41.831 42.059 0.004 0.000 0.989 412 L HN 0.783 nan 8.230 nan 0.000 0.467 413 R N -1.671 118.766 120.500 -0.105 0.000 2.774 413 R HA 0.405 4.747 4.340 0.003 0.000 0.279 413 R C -1.549 174.686 176.300 -0.110 0.000 1.022 413 R CA -0.733 55.319 56.100 -0.081 0.000 0.855 413 R CB 1.081 31.361 30.300 -0.034 0.000 1.279 413 R HN -0.314 nan 8.270 nan 0.000 0.485 414 T N 1.642 116.145 114.554 -0.086 0.000 2.841 414 T HA 0.510 4.862 4.350 0.003 0.000 0.283 414 T C -0.213 174.437 174.700 -0.084 0.000 1.000 414 T CA -0.668 61.378 62.100 -0.090 0.000 0.977 414 T CB 1.073 69.895 68.868 -0.078 0.000 0.979 414 T HN 0.377 nan 8.240 nan 0.000 0.446 415 I N 3.409 123.909 120.570 -0.116 0.000 2.306 415 I HA 0.246 4.418 4.170 0.003 0.000 0.288 415 I C 0.350 176.370 176.117 -0.161 0.000 1.036 415 I CA -0.792 60.410 61.300 -0.163 0.000 1.221 415 I CB 0.754 38.575 38.000 -0.298 0.000 1.385 415 I HN 0.425 nan 8.210 nan 0.000 0.472 416 E N 5.020 125.157 120.200 -0.105 0.000 2.313 416 E HA 0.254 4.606 4.350 0.003 0.000 0.276 416 E C 0.941 177.500 176.600 -0.070 0.000 1.031 416 E CA -0.060 56.294 56.400 -0.077 0.000 0.857 416 E CB 1.384 31.056 29.700 -0.047 0.000 1.040 416 E HN 0.893 nan 8.360 nan 0.000 0.408 417 G N 2.411 111.179 108.800 -0.054 0.000 2.198 417 G HA2 -0.323 3.639 3.960 0.003 0.000 0.257 417 G HA3 -0.323 3.639 3.960 0.003 0.000 0.257 417 G C 0.907 175.818 174.900 0.019 0.000 1.042 417 G CA 0.398 45.489 45.100 -0.016 0.000 0.791 417 G HN 0.616 nan 8.290 nan 0.000 0.502 418 A N -1.326 121.462 122.820 -0.052 0.000 2.066 418 A HA 0.678 5.000 4.320 0.003 0.000 0.218 418 A C 1.521 179.287 177.584 0.304 0.000 1.157 418 A CA 2.128 54.148 52.037 -0.028 0.000 0.670 418 A CB 0.030 18.821 19.000 -0.348 0.000 0.804 418 A HN 2.376 nan 8.150 nan 0.000 0.453 419 A N -1.765 121.161 122.820 0.176 0.000 2.610 419 A HA 0.609 4.931 4.320 0.003 0.000 0.291 419 A C 0.102 177.739 177.584 0.088 0.000 1.086 419 A CA -0.121 52.027 52.037 0.185 0.000 0.677 419 A CB 0.300 19.346 19.000 0.077 0.000 1.278 419 A HN 0.097 nan 8.150 nan 0.000 0.414 420 E N -0.131 120.114 120.200 0.075 0.000 2.140 420 E HA 0.305 4.657 4.350 0.003 0.000 0.191 420 E C 0.527 177.126 176.600 -0.001 0.000 0.973 420 E CA 1.031 57.454 56.400 0.038 0.000 0.829 420 E CB 0.331 30.065 29.700 0.057 0.000 0.781 420 E HN 0.851 nan 8.360 nan 0.000 0.466 421 A N 1.252 124.059 122.820 -0.022 0.000 3.158 421 A HA 0.300 4.622 4.320 0.003 0.000 0.302 421 A C -0.799 176.723 177.584 -0.104 0.000 1.162 421 A CA -0.431 51.569 52.037 -0.063 0.000 0.824 421 A CB 1.032 20.016 19.000 -0.027 0.000 1.322 421 A HN -0.002 nan 8.150 nan 0.000 0.510 422 S N 0.986 116.619 115.700 -0.111 0.000 2.482 422 S HA 0.724 5.196 4.470 0.003 0.000 0.303 422 S C 0.131 174.632 174.600 -0.165 0.000 1.091 422 S CA -0.468 57.654 58.200 -0.130 0.000 1.057 422 S CB 0.758 63.910 63.200 -0.081 0.000 1.031 422 S HN 0.580 nan 8.310 nan 0.000 0.485 423 L N 3.756 124.853 121.223 -0.211 0.000 3.122 423 L HA 0.466 4.808 4.340 0.003 0.000 0.274 423 L C 0.208 176.994 176.870 -0.140 0.000 1.222 423 L CA 0.008 54.707 54.840 -0.236 0.000 1.028 423 L CB 0.399 42.173 42.059 -0.476 0.000 1.386 423 L HN 0.614 nan 8.230 nan 0.000 0.578 424 Q N 0.948 120.690 119.800 -0.096 0.000 2.281 424 Q HA 0.480 4.822 4.340 0.003 0.000 0.263 424 Q C -2.037 173.954 176.000 -0.015 0.000 0.989 424 Q CA -0.168 55.612 55.803 -0.038 0.000 0.852 424 Q CB 3.608 32.319 28.738 -0.045 0.000 1.337 424 Q HN -0.062 nan 8.270 nan 0.000 0.418 425 V N 3.541 123.459 119.914 0.006 0.000 2.823 425 V HA 0.644 4.766 4.120 0.003 0.000 0.312 425 V C -1.695 174.400 176.094 0.001 0.000 1.072 425 V CA -0.142 62.153 62.300 -0.009 0.000 0.937 425 V CB 2.422 34.209 31.823 -0.059 0.000 1.013 425 V HN 0.923 nan 8.190 nan 0.000 0.430 426 Q N 3.921 123.729 119.800 0.015 0.000 2.345 426 Q HA 0.503 4.845 4.340 0.003 0.000 0.275 426 Q C -1.679 174.363 176.000 0.069 0.000 1.063 426 Q CA -0.492 55.355 55.803 0.073 0.000 0.819 426 Q CB 2.948 31.762 28.738 0.127 0.000 1.356 426 Q HN 0.696 nan 8.270 nan 0.000 0.418 427 F N 0.805 120.828 119.950 0.123 0.000 2.410 427 F HA 0.095 4.624 4.527 0.003 0.000 0.334 427 F C 1.030 176.984 175.800 0.258 0.000 1.134 427 F CA -0.121 57.969 58.000 0.151 0.000 1.227 427 F CB 0.521 39.559 39.000 0.062 0.000 1.194 427 F HN 0.443 nan 8.300 nan 0.000 0.571 428 H N 3.963 123.319 119.070 0.477 0.000 2.929 428 H HA 0.115 4.674 4.556 0.004 0.000 0.317 428 H C -2.239 173.246 175.328 0.261 0.000 1.031 428 H CA -1.612 54.684 56.048 0.413 0.000 1.466 428 H CB 0.819 30.802 29.762 0.368 0.000 1.482 428 H HN 0.197 nan 8.280 nan 0.000 0.561 429 P HA -0.004 nan 4.420 nan 0.000 0.268 429 P C -0.779 176.652 177.300 0.219 0.000 1.204 429 P CA -0.082 63.103 63.100 0.140 0.000 0.768 429 P CB 0.801 32.513 31.700 0.020 0.000 0.842 430 V N 2.961 122.949 119.914 0.123 0.000 2.540 430 V HA 0.609 4.731 4.120 0.003 0.000 0.302 430 V C 1.018 177.139 176.094 0.046 0.000 1.035 430 V CA 0.469 62.824 62.300 0.091 0.000 0.873 430 V CB 0.794 32.658 31.823 0.068 0.000 0.992 430 V HN 1.016 nan 8.190 nan 0.000 0.428 431 G N 3.916 112.742 108.800 0.043 0.000 2.596 431 G HA2 0.138 4.100 3.960 0.003 0.000 0.295 431 G HA3 0.138 4.100 3.960 0.003 0.000 0.295 431 G C 1.056 175.968 174.900 0.020 0.000 1.240 431 G CA 0.633 45.748 45.100 0.026 0.000 0.985 431 G HN 2.413 nan 8.290 nan 0.000 0.555 432 G N -3.003 105.803 108.800 0.010 0.000 2.175 432 G HA2 0.010 3.972 3.960 0.003 0.000 0.244 432 G HA3 0.010 3.972 3.960 0.003 0.000 0.244 432 G C 0.836 175.743 174.900 0.012 0.000 0.982 432 G CA 1.419 46.524 45.100 0.008 0.000 0.641 432 G HN 1.920 nan 8.290 nan 0.000 0.527 433 T N 0.000 114.562 114.554 0.013 0.000 3.816 433 T HA 0.000 4.352 4.350 0.003 0.000 0.228 433 T CA 0.000 62.109 62.100 0.015 0.000 1.349 433 T CB 0.000 68.876 68.868 0.014 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658