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 2agl_1_A DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVGG 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 0.000 176.305 176.300 0.008 0.000 0.893 73 R CA 0.000 56.104 56.100 0.006 0.000 0.921 73 R CB 0.000 30.304 30.300 0.006 0.000 0.687 74 E N 1.747 121.952 120.200 0.008 0.000 2.373 74 E HA 0.368 4.720 4.350 0.003 0.000 0.263 74 E C -0.567 176.043 176.600 0.015 0.000 1.073 74 E CA -0.473 55.933 56.400 0.011 0.000 0.894 74 E CB 1.592 31.297 29.700 0.009 0.000 1.008 74 E HN 0.195 nan 8.360 nan 0.000 0.420 75 V N 3.387 123.314 119.914 0.021 0.000 2.531 75 V HA 0.149 4.271 4.120 0.003 0.000 0.301 75 V C -0.693 175.424 176.094 0.038 0.000 1.034 75 V CA -0.901 61.415 62.300 0.026 0.000 0.865 75 V CB 1.591 33.429 31.823 0.026 0.000 0.995 75 V HN 0.484 nan 8.190 nan 0.000 0.424 76 L N 5.820 127.066 121.223 0.039 0.000 2.410 76 L HA 0.616 4.958 4.340 0.003 0.000 0.273 76 L C 0.489 177.402 176.870 0.070 0.000 1.144 76 L CA 0.954 55.826 54.840 0.054 0.000 0.863 76 L CB 1.000 43.084 42.059 0.043 0.000 1.140 76 L HN 0.947 nan 8.230 nan 0.000 0.463 77 T N 1.911 116.539 114.554 0.123 0.000 2.893 77 T HA 0.886 5.238 4.350 0.003 0.000 0.291 77 T C 0.075 174.867 174.700 0.154 0.000 1.028 77 T CA -0.263 61.913 62.100 0.127 0.000 0.995 77 T CB 1.567 70.533 68.868 0.163 0.000 1.051 77 T HN 0.788 nan 8.240 nan 0.000 0.470 78 G N -0.855 107.950 108.800 0.009 0.000 2.795 78 G HA2 0.594 4.556 3.960 0.003 0.000 0.267 78 G HA3 0.594 4.556 3.960 0.003 0.000 0.267 78 G C 0.881 175.611 174.900 -0.283 0.000 1.362 78 G CA -0.557 44.527 45.100 -0.027 0.000 1.048 78 G HN 1.981 nan 8.290 nan 0.000 0.547 79 G N -1.673 107.029 108.800 -0.164 0.000 2.148 79 G HA2 -0.224 3.738 3.960 0.003 0.000 0.254 79 G HA3 -0.224 3.738 3.960 0.003 0.000 0.254 79 G C 0.370 175.145 174.900 -0.207 0.000 0.981 79 G CA 0.520 45.513 45.100 -0.179 0.000 0.670 79 G HN 0.792 nan 8.290 nan 0.000 0.528 80 H N 0.430 119.519 119.070 0.033 0.000 2.551 80 H HA 0.565 5.122 4.556 0.001 0.000 0.358 80 H C 0.445 175.792 175.328 0.032 0.000 1.151 80 H CA 0.490 56.555 56.048 0.028 0.000 1.374 80 H CB 1.404 31.179 29.762 0.023 0.000 1.473 80 H HN 0.208 nan 8.280 nan 0.000 0.574 81 S N 0.538 116.335 115.700 0.163 0.000 2.672 81 S HA 0.181 4.653 4.470 0.003 0.000 0.276 81 S C 0.242 174.886 174.600 0.075 0.000 1.207 81 S CA -0.884 57.375 58.200 0.098 0.000 1.002 81 S CB 1.516 64.757 63.200 0.069 0.000 0.998 81 S HN 0.296 nan 8.310 nan 0.000 0.542 82 V N 3.033 122.976 119.914 0.048 0.000 2.720 82 V HA -0.029 4.093 4.120 0.003 0.000 0.307 82 V C 1.584 177.673 176.094 -0.008 0.000 1.071 82 V CA 0.775 63.080 62.300 0.008 0.000 1.199 82 V CB 0.903 32.726 31.823 0.000 0.000 0.900 82 V HN 1.128 nan 8.190 nan 0.000 0.494 83 S N 2.973 118.656 115.700 -0.029 0.000 2.496 83 S HA 0.244 4.716 4.470 0.003 0.000 0.224 83 S C 0.690 175.266 174.600 -0.040 0.000 0.996 83 S CA 0.342 58.522 58.200 -0.033 0.000 0.927 83 S CB 0.106 63.280 63.200 -0.042 0.000 0.774 83 S HN 1.069 nan 8.310 nan 0.000 0.524 84 A N 2.563 125.352 122.820 -0.053 0.000 2.337 84 A HA 0.781 5.103 4.320 0.003 0.000 0.331 84 A C -2.695 174.852 177.584 -0.062 0.000 1.137 84 A CA -2.297 49.703 52.037 -0.061 0.000 0.807 84 A CB 0.626 19.579 19.000 -0.079 0.000 1.250 84 A HN 0.278 nan 8.150 nan 0.000 0.468 85 P HA 0.072 nan 4.420 nan 0.000 0.269 85 P C 0.215 177.457 177.300 -0.098 0.000 1.215 85 P CA 0.057 63.117 63.100 -0.066 0.000 0.780 85 P CB 0.597 32.268 31.700 -0.049 0.000 0.898 86 Q N 0.896 120.598 119.800 -0.163 0.000 2.152 86 Q HA -0.227 4.115 4.340 0.003 0.000 0.206 86 Q C 1.901 177.792 176.000 -0.183 0.000 0.985 86 Q CA 1.946 57.523 55.803 -0.377 0.000 0.863 86 Q CB -0.162 28.219 28.738 -0.596 0.000 0.904 86 Q HN 0.655 nan 8.270 nan 0.000 0.422 87 E N 0.100 120.274 120.200 -0.043 0.000 2.338 87 E HA -0.166 4.186 4.350 0.003 0.000 0.197 87 E C 0.833 177.547 176.600 0.190 0.000 1.007 87 E CA 0.919 57.374 56.400 0.092 0.000 0.849 87 E CB -0.075 29.666 29.700 0.068 0.000 0.774 87 E HN 0.281 nan 8.360 nan 0.000 0.506 88 N N 0.591 119.330 118.700 0.065 0.000 2.353 88 N HA 0.064 4.806 4.740 0.003 0.000 0.185 88 N C -0.177 175.399 175.510 0.110 0.000 1.098 88 N CA 0.181 53.202 53.050 -0.047 0.000 0.872 88 N CB 0.289 38.667 38.487 -0.180 0.000 0.970 88 N HN 0.139 nan 8.380 nan 0.000 0.467 89 R N 0.765 121.372 120.500 0.178 0.000 2.404 89 R HA 0.498 4.840 4.340 0.003 0.000 0.291 89 R C 0.179 176.568 176.300 0.149 0.000 1.025 89 R CA -0.437 55.715 56.100 0.087 0.000 0.991 89 R CB 1.425 31.749 30.300 0.041 0.000 1.053 89 R HN 0.127 nan 8.270 nan 0.000 0.479 90 I N -1.561 118.935 120.570 -0.123 0.000 3.002 90 I HA 0.519 4.691 4.170 0.003 0.000 0.310 90 I C -1.344 174.444 176.117 -0.549 0.000 1.087 90 I CA -1.318 59.865 61.300 -0.196 0.000 1.017 90 I CB 1.977 39.860 38.000 -0.195 0.000 1.226 90 I HN 0.419 nan 8.210 nan 0.000 0.443 91 Y N 3.023 123.328 120.300 0.008 0.000 2.332 91 Y HA 0.571 5.123 4.550 0.003 0.000 0.326 91 Y C -0.542 175.360 175.900 0.003 0.000 0.978 91 Y CA -0.927 57.180 58.100 0.012 0.000 1.205 91 Y CB 2.020 40.471 38.460 -0.015 0.000 1.131 91 Y HN 0.272 nan 8.280 nan 0.000 0.462 92 V N 5.188 125.171 119.914 0.115 0.000 2.333 92 V HA 0.232 4.354 4.120 0.003 0.000 0.274 92 V C 0.000 176.103 176.094 0.014 0.000 1.028 92 V CA -0.716 61.627 62.300 0.073 0.000 0.851 92 V CB 1.087 32.989 31.823 0.132 0.000 1.000 92 V HN 0.709 nan 8.190 nan 0.000 0.456 93 M N 4.881 124.463 119.600 -0.030 0.000 2.264 93 M HA 0.320 4.802 4.480 0.003 0.000 0.340 93 M C -0.346 175.868 176.300 -0.143 0.000 1.420 93 M CA -0.093 55.151 55.300 -0.093 0.000 1.254 93 M CB 0.028 32.570 32.600 -0.097 0.000 1.575 93 M HN 0.566 nan 8.290 nan 0.000 0.452 94 D N 2.330 122.607 120.400 -0.204 0.000 2.380 94 D HA 0.167 4.809 4.640 0.003 0.000 0.230 94 D C 0.870 177.077 176.300 -0.155 0.000 1.154 94 D CA 0.164 54.050 54.000 -0.190 0.000 0.859 94 D CB 1.040 41.662 40.800 -0.296 0.000 1.045 94 D HN 0.751 nan 8.370 nan 0.000 0.495 95 S N 2.222 117.848 115.700 -0.123 0.000 2.423 95 S HA -0.131 4.341 4.470 0.003 0.000 0.231 95 S C 1.115 175.688 174.600 -0.045 0.000 1.014 95 S CA 0.475 58.615 58.200 -0.099 0.000 0.965 95 S CB -0.423 62.736 63.200 -0.068 0.000 0.785 95 S HN 0.510 nan 8.310 nan 0.000 0.495 96 V N 1.649 121.558 119.914 -0.009 0.000 5.830 96 V HA -0.234 3.888 4.120 0.003 0.000 0.274 96 V C 0.784 176.906 176.094 0.045 0.000 0.632 96 V CA 0.980 63.302 62.300 0.037 0.000 0.594 96 V CB -2.995 28.856 31.823 0.047 0.000 0.249 96 V HN 0.614 nan 8.190 nan 0.000 0.697 97 F N 0.649 120.543 119.950 -0.095 0.000 2.202 97 F HA -0.191 4.338 4.527 0.004 0.000 0.301 97 F C 2.086 177.814 175.800 -0.120 0.000 1.082 97 F CA 2.425 60.360 58.000 -0.108 0.000 1.313 97 F CB 0.075 39.009 39.000 -0.110 0.000 1.024 97 F HN 0.342 nan 8.300 nan 0.000 0.495 98 M N -1.066 118.492 119.600 -0.071 0.000 2.358 98 M HA -0.132 4.350 4.480 0.003 0.000 0.264 98 M C 0.140 175.999 176.300 -0.734 0.000 1.064 98 M CA 1.467 56.565 55.300 -0.337 0.000 1.093 98 M CB -0.855 31.580 32.600 -0.274 0.000 1.401 98 M HN 0.129 nan 8.290 nan 0.000 0.440 99 H N -0.460 118.575 119.070 -0.060 0.000 2.511 99 H HA 0.183 4.743 4.556 0.006 0.000 0.228 99 H C 0.660 175.961 175.328 -0.046 0.000 1.424 99 H CA -0.391 55.632 56.048 -0.043 0.000 1.321 99 H CB 0.298 30.054 29.762 -0.010 0.000 1.720 99 H HN 0.097 nan 8.280 nan 0.000 0.512 100 L N 1.992 123.179 121.223 -0.060 0.000 2.353 100 L HA -0.087 4.255 4.340 0.003 0.000 0.220 100 L C 2.248 179.129 176.870 0.018 0.000 1.133 100 L CA 1.743 56.515 54.840 -0.113 0.000 0.798 100 L CB -0.339 41.534 42.059 -0.310 0.000 0.922 100 L HN 0.422 nan 8.230 nan 0.000 0.445 101 T N -4.267 110.399 114.554 0.187 0.000 3.113 101 T HA -0.089 4.263 4.350 0.003 0.000 0.263 101 T C 1.233 176.003 174.700 0.118 0.000 1.143 101 T CA 0.762 63.002 62.100 0.234 0.000 1.090 101 T CB -0.280 68.708 68.868 0.200 0.000 0.922 101 T HN 0.490 nan 8.240 nan 0.000 0.521 102 E N 1.978 122.226 120.200 0.080 0.000 3.167 102 E HA 0.226 4.578 4.350 0.003 0.000 0.210 102 E C -0.102 176.510 176.600 0.020 0.000 1.004 102 E CA -0.384 56.049 56.400 0.056 0.000 1.256 102 E CB 0.425 30.163 29.700 0.062 0.000 1.193 102 E HN 0.639 nan 8.360 nan 0.000 0.448 103 S N 1.268 116.952 115.700 -0.025 0.000 2.576 103 S HA 0.247 4.719 4.470 0.003 0.000 0.272 103 S C 0.223 174.774 174.600 -0.081 0.000 1.352 103 S CA -0.450 57.704 58.200 -0.077 0.000 1.021 103 S CB 1.107 64.229 63.200 -0.130 0.000 0.887 103 S HN 0.393 nan 8.310 nan 0.000 0.542 104 R N -0.395 120.024 120.500 -0.136 0.000 2.712 104 R HA 0.491 4.833 4.340 0.003 0.000 0.272 104 R C -2.238 173.927 176.300 -0.225 0.000 1.032 104 R CA -0.906 55.106 56.100 -0.147 0.000 0.874 104 R CB 0.428 30.684 30.300 -0.074 0.000 1.256 104 R HN 0.498 nan 8.270 nan 0.000 0.468 105 V N 2.319 122.136 119.914 -0.163 0.000 2.394 105 V HA 0.376 4.498 4.120 0.003 0.000 0.282 105 V C -0.306 175.778 176.094 -0.017 0.000 1.031 105 V CA -0.732 61.506 62.300 -0.103 0.000 0.881 105 V CB 1.001 32.804 31.823 -0.033 0.000 0.982 105 V HN 0.572 nan 8.190 nan 0.000 0.451 106 H N 3.021 122.123 119.070 0.053 0.000 2.489 106 H HA 0.537 5.095 4.556 0.003 0.000 0.322 106 H C -0.428 174.812 175.328 -0.147 0.000 1.091 106 H CA -0.702 55.349 56.048 0.004 0.000 1.291 106 H CB 1.868 31.800 29.762 0.284 0.000 1.436 106 H HN 0.408 nan 8.280 nan 0.000 0.480 107 V N 5.272 124.965 119.914 -0.368 0.000 2.370 107 V HA 0.246 4.368 4.120 0.003 0.000 0.279 107 V C -0.529 175.178 176.094 -0.646 0.000 1.029 107 V CA -0.609 61.388 62.300 -0.505 0.000 0.870 107 V CB 0.204 31.752 31.823 -0.459 0.000 0.984 107 V HN 0.606 nan 8.190 nan 0.000 0.451 108 Y N 1.364 121.453 120.300 -0.351 0.000 2.536 108 Y HA 0.442 4.995 4.550 0.005 0.000 0.347 108 Y C 0.120 175.921 175.900 -0.165 0.000 1.000 108 Y CA -0.895 57.080 58.100 -0.208 0.000 1.051 108 Y CB 1.859 40.262 38.460 -0.094 0.000 1.259 108 Y HN 0.558 nan 8.280 nan 0.000 0.468 109 D N 1.601 122.038 120.400 0.063 0.000 2.347 109 D HA 0.004 4.646 4.640 0.003 0.000 0.235 109 D C 0.354 176.669 176.300 0.025 0.000 1.149 109 D CA -0.199 53.794 54.000 -0.012 0.000 0.850 109 D CB 0.644 41.406 40.800 -0.063 0.000 1.061 109 D HN 0.619 nan 8.370 nan 0.000 0.487 110 Y N 1.870 122.193 120.300 0.040 0.000 2.509 110 Y HA -0.073 4.479 4.550 0.003 0.000 0.293 110 Y C 1.959 177.881 175.900 0.036 0.000 1.133 110 Y CA 1.275 59.391 58.100 0.027 0.000 1.283 110 Y CB -0.754 37.733 38.460 0.044 0.000 1.001 110 Y HN 0.294 nan 8.280 nan 0.000 0.555 111 T N -1.547 112.741 114.554 -0.443 0.000 3.023 111 T HA -0.075 4.277 4.350 0.003 0.000 0.266 111 T C 1.057 175.703 174.700 -0.090 0.000 1.093 111 T CA 1.107 63.038 62.100 -0.282 0.000 1.129 111 T CB -0.450 68.201 68.868 -0.362 0.000 0.899 111 T HN 0.622 nan 8.240 nan 0.000 0.491 112 N N -0.360 118.303 118.700 -0.062 0.000 2.036 112 N HA 0.236 4.978 4.740 0.003 0.000 0.228 112 N C 1.317 176.841 175.510 0.022 0.000 1.368 112 N CA 0.371 53.410 53.050 -0.018 0.000 0.846 112 N CB -0.035 38.435 38.487 -0.028 0.000 1.145 112 N HN 0.524 nan 8.380 nan 0.000 0.502 113 G N 0.910 109.741 108.800 0.052 0.000 2.162 113 G HA2 -0.376 3.586 3.960 0.003 0.000 0.260 113 G HA3 -0.376 3.586 3.960 0.003 0.000 0.260 113 G C -0.143 174.908 174.900 0.252 0.000 0.976 113 G CA 0.578 45.746 45.100 0.113 0.000 0.655 113 G HN 0.690 nan 8.290 nan 0.000 0.533 114 K N -0.027 120.473 120.400 0.168 0.000 2.368 114 K HA 0.437 4.759 4.320 0.003 0.000 0.282 114 K C 0.005 176.669 176.600 0.106 0.000 1.035 114 K CA -0.861 55.507 56.287 0.135 0.000 0.973 114 K CB 0.105 32.628 32.500 0.037 0.000 0.957 114 K HN 0.076 nan 8.250 nan 0.000 0.474 115 F N 5.957 125.801 119.950 -0.177 0.000 2.506 115 F HA 0.081 4.609 4.527 0.003 0.000 0.371 115 F C 0.412 176.010 175.800 -0.337 0.000 1.078 115 F CA 0.054 57.712 58.000 -0.569 0.000 1.195 115 F CB 0.419 39.115 39.000 -0.507 0.000 1.099 115 F HN 0.538 nan 8.300 nan 0.000 0.548 116 L N 5.071 125.837 121.223 -0.763 0.000 2.515 116 L HA 0.463 4.805 4.340 0.003 0.000 0.223 116 L C 1.058 177.643 176.870 -0.473 0.000 1.079 116 L CA 0.408 54.978 54.840 -0.450 0.000 0.857 116 L CB -0.308 41.548 42.059 -0.338 0.000 1.050 116 L HN 0.854 nan 8.230 nan 0.000 0.476 117 G N 0.435 108.684 108.800 -0.919 0.000 2.343 117 G HA2 0.395 4.357 3.960 0.003 0.000 0.289 117 G HA3 0.395 4.357 3.960 0.003 0.000 0.289 117 G C -1.682 172.904 174.900 -0.523 0.000 1.295 117 G CA -0.268 44.532 45.100 -0.500 0.000 0.869 117 G HN -0.038 nan 8.290 nan 0.000 0.522 118 M N -1.868 117.660 119.600 -0.119 0.000 2.603 118 M HA 0.830 5.312 4.480 0.003 0.000 0.275 118 M C -1.501 174.782 176.300 -0.028 0.000 1.226 118 M CA -0.985 54.319 55.300 0.007 0.000 0.870 118 M CB 1.868 34.625 32.600 0.261 0.000 1.716 118 M HN 0.832 nan 8.290 nan 0.000 0.482 119 V N 2.183 122.022 119.914 -0.125 0.000 2.483 119 V HA 0.700 4.822 4.120 0.003 0.000 0.297 119 V C -2.357 173.564 176.094 -0.289 0.000 1.027 119 V CA -1.252 60.801 62.300 -0.412 0.000 0.855 119 V CB 1.958 33.339 31.823 -0.736 0.000 0.995 119 V HN 0.820 nan 8.190 nan 0.000 0.424 120 P HA 0.225 nan 4.420 nan 0.000 0.276 120 P C 0.183 177.454 177.300 -0.048 0.000 1.230 120 P CA 0.031 63.112 63.100 -0.031 0.000 0.776 120 P CB 1.127 32.889 31.700 0.103 0.000 0.888 121 T N -0.964 113.564 114.554 -0.042 0.000 3.337 121 T HA 0.535 4.887 4.350 0.003 0.000 0.299 121 T C 0.713 175.364 174.700 -0.081 0.000 0.998 121 T CA 0.299 62.365 62.100 -0.056 0.000 0.948 121 T CB -0.444 68.364 68.868 -0.099 0.000 1.170 121 T HN 0.615 nan 8.240 nan 0.000 0.508 122 A N 1.875 124.671 122.820 -0.041 0.000 5.584 122 A HA -0.158 4.164 4.320 0.003 0.000 0.303 122 A C -0.060 177.519 177.584 -0.009 0.000 1.923 122 A CA 0.746 52.749 52.037 -0.058 0.000 0.717 122 A CB -1.755 17.043 19.000 -0.337 0.000 1.281 122 A HN 1.114 nan 8.150 nan 0.000 0.379 123 F N 2.412 122.272 119.950 -0.150 0.000 2.444 123 F HA 0.489 5.017 4.527 0.002 0.000 0.360 123 F C 0.984 176.750 175.800 -0.058 0.000 1.106 123 F CA 0.551 58.504 58.000 -0.078 0.000 1.170 123 F CB -0.127 38.848 39.000 -0.042 0.000 1.113 123 F HN 1.034 nan 8.300 nan 0.000 0.521 124 N N 3.597 121.929 118.700 -0.614 0.000 2.696 124 N HA -0.182 4.560 4.740 0.003 0.000 0.256 124 N C -0.196 175.214 175.510 -0.166 0.000 1.031 124 N CA 0.750 53.502 53.050 -0.497 0.000 0.730 124 N CB -0.942 37.101 38.487 -0.740 0.000 0.894 124 N HN 0.988 nan 8.380 nan 0.000 0.544 125 G N 0.670 109.383 108.800 -0.146 0.000 2.544 125 G HA2 0.301 4.263 3.960 0.003 0.000 0.242 125 G HA3 0.301 4.263 3.960 0.003 0.000 0.242 125 G C -0.447 174.406 174.900 -0.078 0.000 1.247 125 G CA -0.287 44.764 45.100 -0.082 0.000 0.840 125 G HN 0.601 nan 8.290 nan 0.000 0.578 126 H N -0.999 117.944 119.070 -0.211 0.000 2.670 126 H HA 0.648 5.206 4.556 0.003 0.000 0.361 126 H C -0.931 174.354 175.328 -0.071 0.000 1.169 126 H CA -0.656 55.294 56.048 -0.163 0.000 1.198 126 H CB 2.608 32.207 29.762 -0.272 0.000 1.700 126 H HN 0.412 nan 8.280 nan 0.000 0.542 127 V N 1.692 121.764 119.914 0.264 0.000 3.012 127 V HA 0.321 4.443 4.120 0.003 0.000 0.307 127 V C -1.622 174.668 176.094 0.328 0.000 1.166 127 V CA -0.422 62.057 62.300 0.299 0.000 0.974 127 V CB 2.480 34.345 31.823 0.070 0.000 1.040 127 V HN 0.999 nan 8.190 nan 0.000 0.428 128 Q N 3.505 123.424 119.800 0.200 0.000 2.534 128 Q HA 0.778 5.120 4.340 0.003 0.000 0.290 128 Q C -2.185 173.674 176.000 -0.235 0.000 0.991 128 Q CA -0.919 54.858 55.803 -0.043 0.000 0.783 128 Q CB 2.379 31.049 28.738 -0.113 0.000 1.470 128 Q HN 0.488 nan 8.270 nan 0.000 0.406 129 V N 1.741 121.436 119.914 -0.365 0.000 2.547 129 V HA 0.409 4.531 4.120 0.003 0.000 0.299 129 V C 0.229 176.032 176.094 -0.486 0.000 1.040 129 V CA -0.450 61.519 62.300 -0.552 0.000 0.913 129 V CB 1.534 32.927 31.823 -0.716 0.000 0.992 129 V HN 0.919 nan 8.190 nan 0.000 0.449 130 S N 3.270 118.579 115.700 -0.651 0.000 2.563 130 S HA 0.034 4.506 4.470 0.003 0.000 0.284 130 S C 0.962 175.440 174.600 -0.203 0.000 1.331 130 S CA -0.260 57.676 58.200 -0.439 0.000 1.047 130 S CB 0.235 63.178 63.200 -0.429 0.000 0.859 130 S HN 0.695 nan 8.310 nan 0.000 0.514 131 N N 2.154 120.804 118.700 -0.083 0.000 2.205 131 N HA -0.124 4.618 4.740 0.003 0.000 0.186 131 N C 1.085 176.580 175.510 -0.024 0.000 1.015 131 N CA 1.558 54.583 53.050 -0.041 0.000 0.862 131 N CB -0.559 37.925 38.487 -0.005 0.000 0.986 131 N HN 0.944 nan 8.380 nan 0.000 0.429 132 D N -1.092 119.294 120.400 -0.023 0.000 2.349 132 D HA 0.085 4.727 4.640 0.003 0.000 0.224 132 D C 1.227 177.541 176.300 0.023 0.000 1.029 132 D CA 0.686 54.688 54.000 0.003 0.000 0.879 132 D CB -0.446 40.357 40.800 0.005 0.000 0.906 132 D HN 0.211 nan 8.370 nan 0.000 0.528 133 G N 0.573 109.371 108.800 -0.004 0.000 2.184 133 G HA2 -0.400 3.562 3.960 0.003 0.000 0.264 133 G HA3 -0.400 3.562 3.960 0.003 0.000 0.264 133 G C 1.097 176.086 174.900 0.149 0.000 0.975 133 G CA 0.617 45.782 45.100 0.107 0.000 0.642 133 G HN 0.488 nan 8.290 nan 0.000 0.536 134 K N -0.672 119.743 120.400 0.024 0.000 2.284 134 K HA 0.155 4.477 4.320 0.003 0.000 0.198 134 K C 0.811 177.409 176.600 -0.003 0.000 1.048 134 K CA 0.641 56.948 56.287 0.034 0.000 0.987 134 K CB 0.158 32.669 32.500 0.019 0.000 0.800 134 K HN 0.173 nan 8.250 nan 0.000 0.486 135 K N 0.810 121.137 120.400 -0.122 0.000 2.435 135 K HA 0.435 4.757 4.320 0.003 0.000 0.251 135 K C -0.648 175.735 176.600 -0.361 0.000 0.954 135 K CA -0.581 55.606 56.287 -0.166 0.000 0.820 135 K CB 2.276 34.694 32.500 -0.136 0.000 1.292 135 K HN -0.093 nan 8.250 nan 0.000 0.436 136 I N 2.063 122.521 120.570 -0.188 0.000 2.377 136 I HA 0.338 4.510 4.170 0.003 0.000 0.293 136 I C -0.611 175.497 176.117 -0.015 0.000 0.987 136 I CA -0.890 60.271 61.300 -0.231 0.000 1.185 136 I CB 0.856 38.785 38.000 -0.118 0.000 1.341 136 I HN 0.375 nan 8.210 nan 0.000 0.455 137 Y N 3.589 123.940 120.300 0.085 0.000 2.341 137 Y HA 0.495 5.047 4.550 0.003 0.000 0.337 137 Y C 0.639 176.753 175.900 0.356 0.000 1.014 137 Y CA -0.974 57.266 58.100 0.233 0.000 1.111 137 Y CB 1.995 40.546 38.460 0.152 0.000 1.194 137 Y HN 0.502 nan 8.280 nan 0.000 0.462 138 T N 1.228 116.092 114.554 0.517 0.000 2.924 138 T HA 0.691 5.043 4.350 0.003 0.000 0.291 138 T C -0.796 173.975 174.700 0.117 0.000 1.045 138 T CA -0.986 61.282 62.100 0.279 0.000 1.015 138 T CB 2.168 71.112 68.868 0.126 0.000 1.103 138 T HN 0.716 nan 8.240 nan 0.000 0.496 139 M N 2.127 121.565 119.600 -0.270 0.000 2.327 139 M HA 0.626 5.108 4.480 0.003 0.000 0.298 139 M C -1.151 175.026 176.300 -0.205 0.000 1.065 139 M CA -0.122 54.952 55.300 -0.378 0.000 0.916 139 M CB 2.016 34.010 32.600 -1.010 0.000 1.630 139 M HN 1.057 nan 8.290 nan 0.000 0.442 140 T N 1.470 115.952 114.554 -0.120 0.000 2.693 140 T HA 0.581 4.933 4.350 0.003 0.000 0.304 140 T C -1.631 172.992 174.700 -0.129 0.000 1.471 140 T CA -0.349 61.672 62.100 -0.132 0.000 0.993 140 T CB 2.101 70.844 68.868 -0.208 0.000 1.554 140 T HN 0.696 nan 8.240 nan 0.000 0.496 141 T N 2.101 116.567 114.554 -0.147 0.000 2.848 141 T HA 0.704 5.056 4.350 0.003 0.000 0.285 141 T C -1.578 172.967 174.700 -0.258 0.000 0.995 141 T CA -0.252 61.782 62.100 -0.110 0.000 0.970 141 T CB 0.607 69.508 68.868 0.055 0.000 0.976 141 T HN 0.436 nan 8.240 nan 0.000 0.441 142 Y N 1.390 121.649 120.300 -0.068 0.000 2.549 142 Y HA 0.560 5.112 4.550 0.002 0.000 0.339 142 Y C 0.826 176.567 175.900 -0.266 0.000 1.053 142 Y CA -1.020 57.043 58.100 -0.061 0.000 1.105 142 Y CB 1.552 39.990 38.460 -0.035 0.000 1.258 142 Y HN 0.568 nan 8.280 nan 0.000 0.478 143 H N 0.208 119.367 119.070 0.148 0.000 2.821 143 H HA 0.200 4.757 4.556 0.003 0.000 0.373 143 H C 0.005 175.366 175.328 0.055 0.000 1.165 143 H CA -0.617 55.468 56.048 0.061 0.000 1.154 143 H CB 2.202 31.961 29.762 -0.006 0.000 1.765 143 H HN 0.808 nan 8.280 nan 0.000 0.549 144 E N 0.806 121.091 120.200 0.141 0.000 2.130 144 E HA -0.154 4.198 4.350 0.003 0.000 0.196 144 E C 0.530 177.169 176.600 0.065 0.000 0.998 144 E CA 1.083 57.525 56.400 0.070 0.000 0.806 144 E CB 0.336 30.062 29.700 0.044 0.000 0.738 144 E HN 0.217 nan 8.360 nan 0.000 0.459 145 R N -0.472 120.071 120.500 0.073 0.000 2.690 145 R HA 0.274 4.616 4.340 0.003 0.000 0.419 145 R C 0.710 177.028 176.300 0.031 0.000 1.090 145 R CA -0.120 56.004 56.100 0.040 0.000 1.064 145 R CB 0.166 30.475 30.300 0.015 0.000 1.391 145 R HN 0.207 nan 8.270 nan 0.000 0.586 146 I N -0.765 119.852 120.570 0.078 0.000 4.713 146 I HA -0.467 3.705 4.170 0.003 0.000 0.044 146 I C 1.355 177.404 176.117 -0.114 0.000 0.627 146 I CA 2.498 63.827 61.300 0.049 0.000 0.714 146 I CB -1.429 36.592 38.000 0.035 0.000 0.668 146 I HN 0.249 nan 8.210 nan 0.000 0.156 147 T N 0.398 114.871 114.554 -0.135 0.000 3.086 147 T HA 0.350 4.702 4.350 0.003 0.000 0.250 147 T C 0.381 174.951 174.700 -0.217 0.000 1.074 147 T CA 0.280 62.251 62.100 -0.216 0.000 0.988 147 T CB -0.053 68.735 68.868 -0.133 0.000 0.988 147 T HN 0.741 nan 8.240 nan 0.000 0.530 148 R N -0.746 119.660 120.500 -0.157 0.000 2.752 148 R HA 0.674 5.016 4.340 0.003 0.000 0.271 148 R C -0.050 176.236 176.300 -0.023 0.000 1.026 148 R CA -0.603 55.434 56.100 -0.105 0.000 0.901 148 R CB 0.469 30.733 30.300 -0.059 0.000 1.243 148 R HN 0.349 nan 8.270 nan 0.000 0.463 149 G N 0.906 109.715 108.800 0.015 0.000 2.685 149 G HA2 -0.197 3.766 3.960 0.003 0.000 0.387 149 G HA3 -0.197 3.766 3.960 0.003 0.000 0.387 149 G C -1.225 173.758 174.900 0.138 0.000 1.324 149 G CA -0.191 44.947 45.100 0.063 0.000 0.878 149 G HN 0.790 nan 8.290 nan 0.000 0.527 150 K N 0.165 120.622 120.400 0.095 0.000 2.401 150 K HA 0.338 4.660 4.320 0.003 0.000 0.278 150 K C 0.945 177.574 176.600 0.049 0.000 1.018 150 K CA -0.295 56.037 56.287 0.075 0.000 0.981 150 K CB 0.388 32.903 32.500 0.026 0.000 0.933 150 K HN 0.680 nan 8.250 nan 0.000 0.477 151 R N 1.989 122.476 120.500 -0.022 0.000 2.438 151 R HA 0.111 4.453 4.340 0.003 0.000 0.287 151 R C -1.101 175.096 176.300 -0.172 0.000 1.077 151 R CA -0.063 55.840 56.100 -0.327 0.000 1.034 151 R CB 0.798 30.953 30.300 -0.240 0.000 0.993 151 R HN 0.517 nan 8.270 nan 0.000 0.459 152 S N 3.376 118.975 115.700 -0.168 0.000 2.774 152 S HA 0.196 4.668 4.470 0.003 0.000 0.297 152 S C -1.592 173.013 174.600 0.008 0.000 1.143 152 S CA -0.912 57.268 58.200 -0.033 0.000 1.090 152 S CB 1.339 64.557 63.200 0.030 0.000 1.019 152 S HN 0.572 nan 8.310 nan 0.000 0.482 153 D N 2.631 123.018 120.400 -0.022 0.000 2.256 153 D HA 0.539 5.181 4.640 0.003 0.000 0.250 153 D C 0.060 176.379 176.300 0.033 0.000 1.093 153 D CA -0.119 53.876 54.000 -0.008 0.000 0.882 153 D CB 1.550 42.324 40.800 -0.044 0.000 1.185 153 D HN 0.384 nan 8.370 nan 0.000 0.437 154 V N -0.887 119.070 119.914 0.072 0.000 3.147 154 V HA 0.652 4.774 4.120 0.003 0.000 0.306 154 V C -0.718 175.448 176.094 0.119 0.000 1.209 154 V CA -0.929 61.446 62.300 0.125 0.000 1.023 154 V CB 1.871 33.831 31.823 0.229 0.000 1.059 154 V HN 0.188 nan 8.190 nan 0.000 0.435 155 V N 2.143 122.154 119.914 0.161 0.000 2.472 155 V HA 0.558 4.680 4.120 0.003 0.000 0.290 155 V C -0.012 176.255 176.094 0.287 0.000 1.037 155 V CA -0.239 62.190 62.300 0.215 0.000 0.908 155 V CB 1.458 33.414 31.823 0.222 0.000 0.985 155 V HN 1.045 nan 8.190 nan 0.000 0.454 156 E N 2.873 123.313 120.200 0.400 0.000 2.212 156 E HA 0.595 4.947 4.350 0.003 0.000 0.268 156 E C -1.455 175.469 176.600 0.540 0.000 0.902 156 E CA -0.732 55.977 56.400 0.515 0.000 0.779 156 E CB 2.644 32.832 29.700 0.813 0.000 1.172 156 E HN 0.406 nan 8.360 nan 0.000 0.409 157 V N 2.656 122.759 119.914 0.315 0.000 2.398 157 V HA 0.337 4.459 4.120 0.003 0.000 0.286 157 V C -1.007 175.160 176.094 0.121 0.000 1.026 157 V CA -0.716 61.774 62.300 0.317 0.000 0.868 157 V CB 0.336 32.257 31.823 0.162 0.000 0.982 157 V HN 0.598 nan 8.190 nan 0.000 0.443 158 W N 1.740 123.086 121.300 0.076 0.000 2.761 158 W HA 0.483 5.143 4.660 0.000 0.000 0.340 158 W C -0.103 176.423 176.519 0.011 0.000 1.072 158 W CA -0.911 56.464 57.345 0.050 0.000 1.215 158 W CB 1.187 30.713 29.460 0.111 0.000 1.420 158 W HN 0.565 nan 8.180 nan 0.000 0.519 159 D N 1.086 121.603 120.400 0.195 0.000 2.383 159 D HA 0.336 4.978 4.640 0.003 0.000 0.252 159 D C 1.071 177.481 176.300 0.183 0.000 1.166 159 D CA 0.434 54.515 54.000 0.135 0.000 0.879 159 D CB 1.532 42.382 40.800 0.084 0.000 1.164 159 D HN 0.430 nan 8.370 nan 0.000 0.462 160 A N 3.658 126.561 122.820 0.139 0.000 1.969 160 A HA -0.133 4.189 4.320 0.003 0.000 0.218 160 A C 1.616 179.315 177.584 0.192 0.000 1.169 160 A CA 1.175 53.321 52.037 0.181 0.000 0.635 160 A CB -0.117 19.013 19.000 0.217 0.000 0.810 160 A HN 0.649 nan 8.150 nan 0.000 0.445 161 D N -0.666 119.817 120.400 0.138 0.000 2.216 161 D HA 0.003 4.645 4.640 0.003 0.000 0.208 161 D C 1.583 177.945 176.300 0.105 0.000 0.960 161 D CA 0.767 54.829 54.000 0.105 0.000 0.861 161 D CB -0.057 40.784 40.800 0.069 0.000 0.985 161 D HN 0.169 nan 8.370 nan 0.000 0.493 162 K N 0.450 120.918 120.400 0.114 0.000 2.400 162 K HA 0.178 4.500 4.320 0.003 0.000 0.194 162 K C 0.674 177.377 176.600 0.172 0.000 1.033 162 K CA -0.155 56.202 56.287 0.117 0.000 1.021 162 K CB 0.529 33.081 32.500 0.087 0.000 0.808 162 K HN 0.169 nan 8.250 nan 0.000 0.505 163 L N 2.424 123.783 121.223 0.227 0.000 3.739 163 L HA -0.222 4.120 4.340 0.003 0.000 0.442 163 L C -0.213 176.974 176.870 0.529 0.000 1.241 163 L CA 0.777 55.823 54.840 0.343 0.000 0.819 163 L CB -2.301 39.889 42.059 0.218 0.000 1.679 163 L HN 0.220 nan 8.230 nan 0.000 0.889 164 T N -3.185 111.618 114.554 0.416 0.000 2.912 164 T HA 0.590 4.943 4.350 0.003 0.000 0.288 164 T C -0.442 174.132 174.700 -0.210 0.000 1.030 164 T CA -0.792 61.416 62.100 0.179 0.000 1.020 164 T CB 2.335 71.240 68.868 0.061 0.000 1.056 164 T HN 0.148 nan 8.240 nan 0.000 0.480 165 F N 1.535 120.897 119.950 -0.981 0.000 2.484 165 F HA 0.356 4.885 4.527 0.004 0.000 0.360 165 F C 1.003 176.470 175.800 -0.555 0.000 1.101 165 F CA -0.233 56.964 58.000 -1.338 0.000 1.251 165 F CB 0.725 39.012 39.000 -1.189 0.000 1.132 165 F HN 0.842 nan 8.300 nan 0.000 0.570 166 E N 2.889 122.283 120.200 -1.344 0.000 2.357 166 E HA 0.129 4.481 4.350 0.003 0.000 0.202 166 E C -0.478 175.442 176.600 -1.134 0.000 0.855 166 E CA -0.160 55.688 56.400 -0.920 0.000 1.048 166 E CB 0.593 30.032 29.700 -0.436 0.000 1.037 166 E HN 0.477 nan 8.360 nan 0.000 0.499 167 K N 1.107 120.792 120.400 -1.191 0.000 2.523 167 K HA 0.208 4.530 4.320 0.003 0.000 0.257 167 K C -1.832 174.663 176.600 -0.176 0.000 0.932 167 K CA -0.435 55.531 56.287 -0.534 0.000 0.812 167 K CB 2.397 34.758 32.500 -0.230 0.000 1.326 167 K HN -0.093 nan 8.250 nan 0.000 0.433 168 E N 4.679 124.981 120.200 0.169 0.000 2.179 168 E HA 0.371 4.723 4.350 0.003 0.000 0.275 168 E C -1.132 175.558 176.600 0.149 0.000 0.945 168 E CA -0.710 55.858 56.400 0.281 0.000 0.792 168 E CB 1.040 30.928 29.700 0.314 0.000 1.125 168 E HN 0.485 nan 8.360 nan 0.000 0.397 169 I N 3.340 123.997 120.570 0.146 0.000 2.382 169 I HA 0.185 4.357 4.170 0.003 0.000 0.286 169 I C -0.272 175.910 176.117 0.108 0.000 1.002 169 I CA -0.676 60.691 61.300 0.111 0.000 1.135 169 I CB 1.932 39.994 38.000 0.102 0.000 1.288 169 I HN 0.411 nan 8.210 nan 0.000 0.448 170 S N 7.042 122.789 115.700 0.078 0.000 2.549 170 S HA 0.478 4.950 4.470 0.003 0.000 0.279 170 S C -0.099 174.498 174.600 -0.006 0.000 1.321 170 S CA -0.399 57.824 58.200 0.038 0.000 1.054 170 S CB 0.466 63.677 63.200 0.018 0.000 0.899 170 S HN 0.329 nan 8.310 nan 0.000 0.497 171 L N 4.094 125.272 121.223 -0.074 0.000 2.322 171 L HA 0.566 4.908 4.340 0.003 0.000 0.269 171 L C -2.059 174.630 176.870 -0.301 0.000 1.012 171 L CA -2.587 52.099 54.840 -0.256 0.000 0.815 171 L CB 1.085 43.059 42.059 -0.142 0.000 1.295 171 L HN 0.378 nan 8.230 nan 0.000 0.438 172 P HA 0.116 nan 4.420 nan 0.000 0.272 172 P C -2.540 174.663 177.300 -0.162 0.000 1.223 172 P CA -1.369 61.564 63.100 -0.278 0.000 0.784 172 P CB -0.072 31.443 31.700 -0.308 0.000 0.923 173 P HA 0.116 nan 4.420 nan 0.000 0.220 173 P C 0.042 177.329 177.300 -0.022 0.000 1.806 173 P CA 0.152 63.220 63.100 -0.054 0.000 0.976 173 P CB -0.555 31.121 31.700 -0.039 0.000 1.952 174 K N 0.083 120.469 120.400 -0.023 0.000 2.625 174 K HA 0.168 4.490 4.320 0.003 0.000 0.190 174 K C 0.246 176.861 176.600 0.026 0.000 1.174 174 K CA -0.723 55.574 56.287 0.017 0.000 1.103 174 K CB 0.068 32.582 32.500 0.025 0.000 0.900 174 K HN -0.039 nan 8.250 nan 0.000 0.540 175 R N 0.606 121.104 120.500 -0.002 0.000 2.679 175 R HA 0.182 4.525 4.340 0.003 0.000 0.268 175 R C 0.072 176.373 176.300 0.003 0.000 1.044 175 R CA -0.521 55.569 56.100 -0.017 0.000 1.105 175 R CB 0.389 30.651 30.300 -0.063 0.000 0.989 175 R HN 0.021 nan 8.270 nan 0.000 0.447 176 V N 3.229 123.131 119.914 -0.021 0.000 2.557 176 V HA -0.024 4.098 4.120 0.003 0.000 0.301 176 V C -0.347 175.762 176.094 0.026 0.000 1.026 176 V CA 0.633 62.963 62.300 0.051 0.000 1.137 176 V CB 0.174 32.022 31.823 0.041 0.000 0.917 176 V HN 0.839 nan 8.190 nan 0.000 0.484 177 Q N 5.452 125.340 119.800 0.146 0.000 2.340 177 Q HA 0.711 5.053 4.340 0.003 0.000 0.259 177 Q C 0.126 176.269 176.000 0.238 0.000 0.964 177 Q CA 0.153 56.068 55.803 0.186 0.000 0.900 177 Q CB 1.767 30.662 28.738 0.262 0.000 1.228 177 Q HN 1.072 nan 8.270 nan 0.000 0.449 178 G N 1.333 110.300 108.800 0.278 0.000 2.349 178 G HA2 0.242 4.204 3.960 0.003 0.000 0.294 178 G HA3 0.242 4.204 3.960 0.003 0.000 0.294 178 G C -1.271 173.814 174.900 0.307 0.000 1.380 178 G CA -1.064 44.223 45.100 0.312 0.000 0.811 178 G HN 0.423 nan 8.290 nan 0.000 0.519 179 L N 0.590 121.958 121.223 0.241 0.000 2.483 179 L HA 0.155 4.497 4.340 0.003 0.000 0.275 179 L C 0.543 177.453 176.870 0.067 0.000 1.220 179 L CA -0.508 54.362 54.840 0.050 0.000 0.833 179 L CB 0.327 42.353 42.059 -0.055 0.000 1.102 179 L HN 0.457 nan 8.230 nan 0.000 0.490 180 N N 1.883 120.467 118.700 -0.194 0.000 3.254 180 N HA 0.075 4.817 4.740 0.003 0.000 0.308 180 N C -0.767 174.715 175.510 -0.047 0.000 1.281 180 N CA 0.089 53.010 53.050 -0.215 0.000 1.212 180 N CB -0.182 38.102 38.487 -0.338 0.000 1.478 180 N HN 0.350 nan 8.380 nan 0.000 0.548 181 Y N 0.527 120.934 120.300 0.178 0.000 2.497 181 Y HA -0.039 4.513 4.550 0.004 0.000 0.334 181 Y C 1.753 177.761 175.900 0.181 0.000 1.199 181 Y CA -0.287 57.937 58.100 0.206 0.000 1.425 181 Y CB 0.747 39.361 38.460 0.257 0.000 1.291 181 Y HN 0.181 nan 8.280 nan 0.000 0.562 182 D N 2.483 123.066 120.400 0.305 0.000 2.133 182 D HA -0.165 4.477 4.640 0.003 0.000 0.195 182 D C 2.082 178.498 176.300 0.193 0.000 0.997 182 D CA 1.721 55.850 54.000 0.216 0.000 0.840 182 D CB -0.390 40.511 40.800 0.169 0.000 0.947 182 D HN 0.887 nan 8.370 nan 0.000 0.452 183 G N -0.223 108.688 108.800 0.185 0.000 2.848 183 G HA2 -0.029 3.933 3.960 0.003 0.000 0.208 183 G HA3 -0.029 3.933 3.960 0.003 0.000 0.208 183 G C 1.393 176.283 174.900 -0.017 0.000 1.152 183 G CA -0.106 45.037 45.100 0.072 0.000 0.789 183 G HN 0.261 nan 8.290 nan 0.000 0.531 184 L N -1.187 120.078 121.223 0.069 0.000 2.509 184 L HA 0.377 4.719 4.340 0.003 0.000 0.222 184 L C 0.085 177.009 176.870 0.089 0.000 1.123 184 L CA 0.130 54.954 54.840 -0.027 0.000 0.856 184 L CB 0.274 42.367 42.059 0.056 0.000 0.985 184 L HN 0.175 nan 8.230 nan 0.000 0.456 185 F N 1.026 120.960 119.950 -0.028 0.000 3.287 185 F HA 0.450 4.979 4.527 0.003 0.000 0.379 185 F C -0.436 175.367 175.800 0.004 0.000 1.268 185 F CA -0.789 57.201 58.000 -0.017 0.000 1.220 185 F CB 0.388 39.425 39.000 0.062 0.000 1.687 185 F HN -0.238 nan 8.300 nan 0.000 0.648 186 R N 2.825 123.178 120.500 -0.245 0.000 3.045 186 R HA 0.622 4.964 4.340 0.003 0.000 0.245 186 R C -1.115 175.017 176.300 -0.279 0.000 1.333 186 R CA -0.828 55.134 56.100 -0.229 0.000 1.036 186 R CB 2.021 32.234 30.300 -0.144 0.000 1.340 186 R HN 0.703 nan 8.270 nan 0.000 0.488 187 Q N -0.798 118.902 119.800 -0.166 0.000 2.462 187 Q HA 0.400 4.742 4.340 0.003 0.000 0.285 187 Q C -0.896 175.085 176.000 -0.031 0.000 1.035 187 Q CA -0.904 54.836 55.803 -0.104 0.000 0.799 187 Q CB 1.654 30.361 28.738 -0.051 0.000 1.452 187 Q HN 0.619 nan 8.270 nan 0.000 0.404 188 T N -0.964 113.613 114.554 0.038 0.000 2.855 188 T HA 0.066 4.418 4.350 0.003 0.000 0.314 188 T C 0.997 175.740 174.700 0.072 0.000 1.077 188 T CA 0.462 62.622 62.100 0.099 0.000 1.095 188 T CB 0.663 69.649 68.868 0.198 0.000 0.987 188 T HN 0.623 nan 8.240 nan 0.000 0.546 189 T N 1.497 116.097 114.554 0.076 0.000 2.759 189 T HA -0.142 4.210 4.350 0.003 0.000 0.269 189 T C 1.601 176.333 174.700 0.054 0.000 1.042 189 T CA 1.793 63.929 62.100 0.060 0.000 1.140 189 T CB -0.596 68.312 68.868 0.067 0.000 0.864 189 T HN 0.947 nan 8.240 nan 0.000 0.455 190 D N 0.528 120.968 120.400 0.065 0.000 2.371 190 D HA 0.122 4.764 4.640 0.003 0.000 0.221 190 D C 1.569 177.883 176.300 0.024 0.000 0.986 190 D CA 0.880 54.908 54.000 0.048 0.000 0.899 190 D CB -0.853 39.983 40.800 0.060 0.000 0.902 190 D HN 0.475 nan 8.370 nan 0.000 0.530 191 G N 0.600 109.416 108.800 0.027 0.000 2.184 191 G HA2 -0.399 3.563 3.960 0.003 0.000 0.264 191 G HA3 -0.399 3.563 3.960 0.003 0.000 0.264 191 G C 1.092 175.958 174.900 -0.056 0.000 0.975 191 G CA 0.578 45.685 45.100 0.012 0.000 0.642 191 G HN 0.482 nan 8.290 nan 0.000 0.536 192 K N -1.097 119.224 120.400 -0.132 0.000 2.365 192 K HA 0.299 4.621 4.320 0.003 0.000 0.197 192 K C 0.050 176.155 176.600 -0.826 0.000 1.042 192 K CA 0.524 56.546 56.287 -0.441 0.000 0.987 192 K CB 0.219 32.424 32.500 -0.491 0.000 0.779 192 K HN 0.405 nan 8.250 nan 0.000 0.484 193 F N 0.390 120.311 119.950 -0.050 0.000 2.556 193 F HA 0.399 4.928 4.527 0.004 0.000 0.314 193 F C -0.054 175.661 175.800 -0.141 0.000 1.106 193 F CA -1.100 56.846 58.000 -0.090 0.000 0.911 193 F CB 1.315 40.279 39.000 -0.060 0.000 1.190 193 F HN -0.281 nan 8.300 nan 0.000 0.448 194 I N 3.481 124.025 120.570 -0.045 0.000 2.396 194 I HA 0.416 4.588 4.170 0.003 0.000 0.292 194 I C -0.795 175.253 176.117 -0.115 0.000 0.999 194 I CA -0.713 60.488 61.300 -0.165 0.000 1.310 194 I CB 1.276 39.117 38.000 -0.265 0.000 1.404 194 I HN 0.228 nan 8.210 nan 0.000 0.496 195 V N 7.408 127.200 119.914 -0.203 0.000 2.443 195 V HA 0.461 4.583 4.120 0.003 0.000 0.293 195 V C -0.398 175.570 176.094 -0.210 0.000 1.021 195 V CA -0.602 61.519 62.300 -0.297 0.000 0.848 195 V CB 1.393 32.855 31.823 -0.601 0.000 0.998 195 V HN 0.530 nan 8.190 nan 0.000 0.424 196 L N 2.347 123.510 121.223 -0.100 0.000 2.371 196 L HA 0.902 5.244 4.340 0.003 0.000 0.262 196 L C -0.625 176.203 176.870 -0.069 0.000 1.006 196 L CA -0.963 53.888 54.840 0.019 0.000 0.818 196 L CB 1.867 44.048 42.059 0.203 0.000 1.354 196 L HN 0.468 nan 8.230 nan 0.000 0.415 197 Q N 1.749 121.468 119.800 -0.135 0.000 2.267 197 Q HA 0.479 4.821 4.340 0.003 0.000 0.255 197 Q C -1.204 174.732 176.000 -0.107 0.000 0.923 197 Q CA 0.169 55.836 55.803 -0.227 0.000 0.925 197 Q CB 0.948 29.355 28.738 -0.551 0.000 1.195 197 Q HN 0.742 nan 8.270 nan 0.000 0.417 198 N N 1.797 120.491 118.700 -0.010 0.000 2.430 198 N HA 0.796 5.538 4.740 0.003 0.000 0.298 198 N C -1.557 174.056 175.510 0.173 0.000 1.130 198 N CA -0.395 52.699 53.050 0.074 0.000 0.894 198 N CB 1.964 40.508 38.487 0.096 0.000 1.209 198 N HN 0.627 nan 8.380 nan 0.000 0.503 199 A N -0.103 122.829 122.820 0.186 0.000 2.456 199 A HA 0.447 4.769 4.320 0.003 0.000 0.288 199 A C 0.144 177.808 177.584 0.134 0.000 1.042 199 A CA -0.570 51.599 52.037 0.220 0.000 0.738 199 A CB 0.626 19.816 19.000 0.318 0.000 1.266 199 A HN 0.620 nan 8.150 nan 0.000 0.407 200 S N 1.636 117.398 115.700 0.103 0.000 2.603 200 S HA 0.215 4.687 4.470 0.003 0.000 0.232 200 S C -0.649 173.984 174.600 0.055 0.000 1.016 200 S CA 0.474 58.717 58.200 0.071 0.000 0.976 200 S CB -0.330 62.905 63.200 0.058 0.000 0.921 200 S HN 0.609 nan 8.310 nan 0.000 0.516 201 P HA 0.480 nan 4.420 nan 0.000 0.261 201 P C 0.333 177.672 177.300 0.066 0.000 1.268 201 P CA -0.011 63.123 63.100 0.058 0.000 0.833 201 P CB -0.024 31.693 31.700 0.027 0.000 1.231 202 A N 1.399 124.256 122.820 0.062 0.000 2.540 202 A HA 0.356 4.678 4.320 0.003 0.000 0.239 202 A C 0.734 178.386 177.584 0.112 0.000 1.061 202 A CA 0.335 52.413 52.037 0.070 0.000 0.758 202 A CB -0.261 18.773 19.000 0.055 0.000 0.991 202 A HN 0.384 nan 8.150 nan 0.000 0.502 203 T N 0.111 114.748 114.554 0.138 0.000 2.907 203 T HA 0.710 5.063 4.350 0.003 0.000 0.284 203 T C -0.031 174.758 174.700 0.149 0.000 1.004 203 T CA 0.136 62.359 62.100 0.205 0.000 1.063 203 T CB 1.062 70.130 68.868 0.334 0.000 0.992 203 T HN 1.822 nan 8.240 nan 0.000 0.483 204 S N 1.810 117.592 115.700 0.137 0.000 2.615 204 S HA 0.672 5.144 4.470 0.003 0.000 0.269 204 S C -1.246 173.403 174.600 0.081 0.000 1.161 204 S CA -1.153 57.110 58.200 0.105 0.000 0.817 204 S CB 0.840 64.102 63.200 0.102 0.000 1.131 204 S HN 0.804 nan 8.310 nan 0.000 0.467 205 I N 1.326 121.939 120.570 0.071 0.000 2.378 205 I HA 0.589 4.761 4.170 0.003 0.000 0.291 205 I C 0.680 176.815 176.117 0.029 0.000 0.992 205 I CA -0.611 60.705 61.300 0.027 0.000 1.154 205 I CB 1.739 39.764 38.000 0.041 0.000 1.315 205 I HN 0.927 nan 8.210 nan 0.000 0.448 206 G N 7.023 115.841 108.800 0.030 0.000 2.371 206 G HA2 0.658 4.620 3.960 0.003 0.000 0.326 206 G HA3 0.658 4.620 3.960 0.003 0.000 0.326 206 G C -0.680 174.113 174.900 -0.177 0.000 1.127 206 G CA -0.361 44.740 45.100 0.001 0.000 0.885 206 G HN 0.339 nan 8.290 nan 0.000 0.477 207 I N 1.974 122.290 120.570 -0.424 0.000 2.436 207 I HA 0.306 4.478 4.170 0.003 0.000 0.289 207 I C -0.377 175.577 176.117 -0.272 0.000 1.010 207 I CA -0.981 60.158 61.300 -0.269 0.000 1.098 207 I CB 1.422 39.280 38.000 -0.237 0.000 1.266 207 I HN 0.046 nan 8.210 nan 0.000 0.434 208 V N 5.093 124.980 119.914 -0.044 0.000 2.417 208 V HA 0.254 4.376 4.120 0.003 0.000 0.291 208 V C -0.008 176.160 176.094 0.123 0.000 1.024 208 V CA -0.643 61.678 62.300 0.036 0.000 0.861 208 V CB 2.010 33.863 31.823 0.051 0.000 0.985 208 V HN 0.643 nan 8.190 nan 0.000 0.436 209 D N 4.220 124.701 120.400 0.135 0.000 2.336 209 D HA 0.156 4.798 4.640 0.003 0.000 0.249 209 D C 0.938 177.168 176.300 -0.116 0.000 1.213 209 D CA -0.004 54.018 54.000 0.036 0.000 0.870 209 D CB 1.932 42.825 40.800 0.155 0.000 1.076 209 D HN 0.244 nan 8.370 nan 0.000 0.483 210 V N 4.669 124.431 119.914 -0.253 0.000 2.295 210 V HA -0.241 3.881 4.120 0.003 0.000 0.246 210 V C 2.472 178.487 176.094 -0.133 0.000 1.049 210 V CA 2.170 64.346 62.300 -0.207 0.000 1.024 210 V CB -0.758 30.926 31.823 -0.232 0.000 0.648 210 V HN 0.706 nan 8.190 nan 0.000 0.447 211 A N -0.325 122.402 122.820 -0.154 0.000 1.902 211 A HA -0.210 4.112 4.320 0.003 0.000 0.217 211 A C 2.271 179.820 177.584 -0.059 0.000 1.181 211 A CA 1.849 53.828 52.037 -0.095 0.000 0.623 211 A CB -0.388 18.549 19.000 -0.104 0.000 0.818 211 A HN 0.544 nan 8.150 nan 0.000 0.443 212 K N -1.552 118.818 120.400 -0.050 0.000 2.366 212 K HA 0.153 4.475 4.320 0.003 0.000 0.198 212 K C 0.980 177.578 176.600 -0.004 0.000 1.044 212 K CA 0.474 56.753 56.287 -0.013 0.000 0.973 212 K CB -0.145 32.363 32.500 0.013 0.000 0.767 212 K HN 0.672 nan 8.250 nan 0.000 0.475 213 G N 2.742 111.533 108.800 -0.014 0.000 2.272 213 G HA2 -0.199 3.763 3.960 0.003 0.000 0.280 213 G HA3 -0.199 3.763 3.960 0.003 0.000 0.280 213 G C -0.906 174.017 174.900 0.038 0.000 1.067 213 G CA 0.308 45.409 45.100 0.002 0.000 0.902 213 G HN 0.258 nan 8.290 nan 0.000 0.500 214 D N -1.449 118.985 120.400 0.055 0.000 2.819 214 D HA 0.363 5.005 4.640 0.003 0.000 0.232 214 D C -0.499 175.887 176.300 0.143 0.000 1.160 214 D CA -0.646 53.413 54.000 0.098 0.000 0.858 214 D CB 1.120 41.969 40.800 0.081 0.000 1.610 214 D HN 0.124 nan 8.370 nan 0.000 0.481 215 Y N 1.773 122.098 120.300 0.041 0.000 2.531 215 Y HA 0.212 4.764 4.550 0.003 0.000 0.347 215 Y C 1.176 177.103 175.900 0.045 0.000 1.024 215 Y CA 0.238 58.365 58.100 0.044 0.000 1.306 215 Y CB 0.528 39.010 38.460 0.036 0.000 1.149 215 Y HN 0.195 nan 8.280 nan 0.000 0.527 216 V N 1.267 121.078 119.914 -0.171 0.000 3.645 216 V HA 0.397 4.519 4.120 0.003 0.000 0.275 216 V C -0.332 175.667 176.094 -0.158 0.000 1.356 216 V CA 0.424 62.675 62.300 -0.082 0.000 1.051 216 V CB 0.436 32.256 31.823 -0.005 0.000 0.828 216 V HN 0.622 nan 8.190 nan 0.000 0.441 217 E N -0.094 119.894 120.200 -0.353 0.000 2.375 217 E HA 0.460 4.812 4.350 0.003 0.000 0.280 217 E C -2.143 174.282 176.600 -0.291 0.000 0.972 217 E CA -0.350 55.907 56.400 -0.238 0.000 0.782 217 E CB 2.065 31.652 29.700 -0.188 0.000 1.229 217 E HN 0.196 nan 8.360 nan 0.000 0.439 218 D N 3.336 123.692 120.400 -0.074 0.000 2.542 218 D HA 0.272 4.914 4.640 0.003 0.000 0.252 218 D C -0.975 175.345 176.300 0.033 0.000 1.222 218 D CA -0.410 53.611 54.000 0.035 0.000 0.895 218 D CB 1.688 42.590 40.800 0.170 0.000 1.207 218 D HN 0.264 nan 8.370 nan 0.000 0.558 219 V N 4.422 124.358 119.914 0.038 0.000 2.276 219 V HA 0.050 4.172 4.120 0.003 0.000 0.249 219 V C 1.952 178.079 176.094 0.056 0.000 1.160 219 V CA 0.009 62.336 62.300 0.045 0.000 1.042 219 V CB -0.051 31.820 31.823 0.080 0.000 1.224 219 V HN 0.643 nan 8.190 nan 0.000 0.496 220 T N 0.580 115.161 114.554 0.046 0.000 3.007 220 T HA -0.104 4.248 4.350 0.003 0.000 0.270 220 T C 1.897 176.620 174.700 0.038 0.000 1.107 220 T CA 1.023 63.151 62.100 0.047 0.000 1.118 220 T CB -0.006 68.886 68.868 0.040 0.000 0.889 220 T HN 0.627 nan 8.240 nan 0.000 0.506 221 A N 1.568 124.404 122.820 0.026 0.000 2.076 221 A HA 0.366 4.688 4.320 0.003 0.000 0.220 221 A C 2.477 180.077 177.584 0.027 0.000 1.160 221 A CA 1.298 53.344 52.037 0.016 0.000 0.653 221 A CB -1.011 17.987 19.000 -0.003 0.000 0.801 221 A HN 0.758 nan 8.150 nan 0.000 0.455 222 A N -0.621 122.229 122.820 0.049 0.000 2.302 222 A HA 0.589 4.911 4.320 0.003 0.000 0.219 222 A C 1.160 178.793 177.584 0.082 0.000 1.243 222 A CA 0.488 52.567 52.037 0.069 0.000 0.856 222 A CB -0.989 18.069 19.000 0.097 0.000 0.893 222 A HN 0.987 nan 8.150 nan 0.000 0.491 223 A N -0.839 122.021 122.820 0.067 0.000 2.540 223 A HA 0.421 4.743 4.320 0.003 0.000 0.239 223 A C 1.673 179.295 177.584 0.063 0.000 1.061 223 A CA 0.685 52.764 52.037 0.070 0.000 0.758 223 A CB -0.597 18.432 19.000 0.049 0.000 0.991 223 A HN 1.970 nan 8.150 nan 0.000 0.502 224 G N 0.646 109.492 108.800 0.076 0.000 2.184 224 G HA2 -0.269 3.693 3.960 0.003 0.000 0.264 224 G HA3 -0.269 3.693 3.960 0.003 0.000 0.264 224 G C 0.390 175.339 174.900 0.082 0.000 0.975 224 G CA 0.421 45.555 45.100 0.056 0.000 0.642 224 G HN 1.174 nan 8.290 nan 0.000 0.536 225 c N -0.700 117.981 118.600 0.134 0.000 2.423 225 c HA 0.914 5.486 4.570 0.003 0.000 0.378 225 c C 0.237 174.533 174.090 0.343 0.000 1.244 225 c CA -0.818 55.615 56.329 0.173 0.000 1.978 225 c CB 1.447 44.030 42.510 0.121 0.000 2.252 225 c HN 0.514 nan 8.230 nan 0.000 0.526 226 W N 1.001 122.313 121.300 0.019 0.000 3.624 226 W HA 0.471 5.133 4.660 0.003 0.000 0.312 226 W C -0.577 175.958 176.519 0.027 0.000 1.203 226 W CA 0.212 57.567 57.345 0.018 0.000 1.225 226 W CB 1.650 31.107 29.460 -0.006 0.000 1.321 226 W HN 1.219 nan 8.180 nan 0.000 0.506 227 S N 1.769 117.188 115.700 -0.468 0.000 3.656 227 S HA -0.165 4.307 4.470 0.003 0.000 0.764 227 S C -1.886 172.638 174.600 -0.127 0.000 1.134 227 S CA -0.316 57.662 58.200 -0.370 0.000 1.138 227 S CB -1.106 61.965 63.200 -0.215 0.000 0.596 227 S HN 0.905 nan 8.310 nan 0.000 0.459 228 V N 2.103 121.956 119.914 -0.102 0.000 2.407 228 V HA 0.645 4.767 4.120 0.003 0.000 0.291 228 V C -0.122 175.982 176.094 0.018 0.000 1.018 228 V CA -0.481 61.779 62.300 -0.066 0.000 0.842 228 V CB 1.237 32.915 31.823 -0.242 0.000 0.996 228 V HN 0.769 nan 8.190 nan 0.000 0.426 229 I N 7.604 128.232 120.570 0.096 0.000 2.371 229 I HA 0.403 4.575 4.170 0.003 0.000 0.282 229 I C -2.440 173.711 176.117 0.056 0.000 1.031 229 I CA -1.796 59.559 61.300 0.092 0.000 1.180 229 I CB 1.618 39.712 38.000 0.156 0.000 1.336 229 I HN 0.424 nan 8.210 nan 0.000 0.467 230 P HA 0.117 nan 4.420 nan 0.000 0.271 230 P C -0.998 176.263 177.300 -0.065 0.000 1.218 230 P CA -0.404 62.720 63.100 0.040 0.000 0.780 230 P CB 0.450 32.171 31.700 0.035 0.000 0.901 231 Q N 3.672 123.397 119.800 -0.125 0.000 2.349 231 Q HA 0.175 4.517 4.340 0.003 0.000 0.254 231 Q C -1.693 174.361 176.000 0.090 0.000 0.980 231 Q CA -1.585 54.092 55.803 -0.210 0.000 0.924 231 Q CB 0.726 29.252 28.738 -0.353 0.000 1.209 231 Q HN 0.345 nan 8.270 nan 0.000 0.445 232 P HA -0.122 nan 4.420 nan 0.000 0.234 232 P C 0.374 177.762 177.300 0.148 0.000 1.167 232 P CA 0.907 64.100 63.100 0.155 0.000 0.763 232 P CB 0.238 32.026 31.700 0.146 0.000 0.835 233 N N -1.036 117.788 118.700 0.207 0.000 2.280 233 N HA 0.029 4.771 4.740 0.003 0.000 0.192 233 N C 0.288 175.868 175.510 0.118 0.000 1.109 233 N CA 0.108 53.248 53.050 0.150 0.000 0.855 233 N CB 0.166 38.746 38.487 0.156 0.000 0.974 233 N HN 0.061 nan 8.380 nan 0.000 0.482 234 R N 0.086 120.651 120.500 0.108 0.000 2.725 234 R HA 0.350 4.692 4.340 0.003 0.000 0.277 234 R C -1.917 174.423 176.300 0.066 0.000 0.987 234 R CA -1.611 54.533 56.100 0.073 0.000 0.901 234 R CB 2.292 32.625 30.300 0.056 0.000 1.207 234 R HN -0.092 nan 8.270 nan 0.000 0.463 235 P HA -0.060 nan 4.420 nan 0.000 0.220 235 P C -0.040 177.320 177.300 0.100 0.000 1.152 235 P CA 1.143 64.288 63.100 0.074 0.000 0.812 235 P CB 0.464 32.206 31.700 0.070 0.000 0.792 236 R N -0.872 119.681 120.500 0.088 0.000 2.635 236 R HA 0.367 4.709 4.340 0.003 0.000 0.393 236 R C -0.454 175.887 176.300 0.068 0.000 1.070 236 R CA -0.053 56.115 56.100 0.114 0.000 1.118 236 R CB 0.819 31.181 30.300 0.104 0.000 1.341 236 R HN -0.039 nan 8.270 nan 0.000 0.628 237 S N 1.007 116.739 115.700 0.053 0.000 2.536 237 S HA 0.777 5.249 4.470 0.003 0.000 0.298 237 S C -0.856 173.759 174.600 0.024 0.000 1.083 237 S CA -0.665 57.498 58.200 -0.062 0.000 0.995 237 S CB 1.378 64.521 63.200 -0.096 0.000 1.058 237 S HN 0.324 nan 8.310 nan 0.000 0.488 238 F N -0.701 119.179 119.950 -0.118 0.000 2.686 238 F HA 0.787 5.316 4.527 0.004 0.000 0.311 238 F C -1.333 174.390 175.800 -0.128 0.000 1.128 238 F CA -1.355 56.564 58.000 -0.135 0.000 0.946 238 F CB 1.026 39.971 39.000 -0.091 0.000 1.336 238 F HN 0.383 nan 8.300 nan 0.000 0.457 239 M N 1.327 120.982 119.600 0.091 0.000 2.662 239 M HA 0.670 5.153 4.480 0.003 0.000 0.310 239 M C -0.856 175.543 176.300 0.164 0.000 1.204 239 M CA -0.777 54.545 55.300 0.036 0.000 0.891 239 M CB 2.572 35.160 32.600 -0.019 0.000 1.732 239 M HN 0.847 nan 8.290 nan 0.000 0.467 240 T N 1.050 115.669 114.554 0.108 0.000 2.903 240 T HA 0.696 5.049 4.350 0.003 0.000 0.299 240 T C -1.375 173.365 174.700 0.068 0.000 1.093 240 T CA -0.630 61.534 62.100 0.107 0.000 1.002 240 T CB 1.111 70.057 68.868 0.130 0.000 1.127 240 T HN 0.543 nan 8.240 nan 0.000 0.488 241 I N 3.286 123.898 120.570 0.070 0.000 2.325 241 I HA 0.367 4.539 4.170 0.003 0.000 0.291 241 I C 0.323 176.494 176.117 0.090 0.000 1.019 241 I CA -0.567 60.767 61.300 0.057 0.000 1.302 241 I CB 0.638 38.655 38.000 0.027 0.000 1.401 241 I HN 0.568 nan 8.210 nan 0.000 0.485 242 c N 3.630 122.257 118.600 0.045 0.000 2.401 242 c HA 0.411 4.983 4.570 0.003 0.000 0.356 242 c C 1.890 175.960 174.090 -0.032 0.000 1.192 242 c CA -0.479 55.861 56.329 0.019 0.000 2.028 242 c CB 1.284 43.791 42.510 -0.007 0.000 2.344 242 c HN 0.991 nan 8.230 nan 0.000 0.525 243 G N 0.633 109.410 108.800 -0.039 0.000 2.559 243 G HA2 -0.156 3.806 3.960 0.003 0.000 0.216 243 G HA3 -0.156 3.806 3.960 0.003 0.000 0.216 243 G C 0.908 175.720 174.900 -0.146 0.000 1.126 243 G CA 1.158 46.211 45.100 -0.079 0.000 0.778 243 G HN 0.926 nan 8.290 nan 0.000 0.543 244 D N -0.589 119.716 120.400 -0.157 0.000 2.340 244 D HA 0.159 4.801 4.640 0.003 0.000 0.220 244 D C 1.697 177.791 176.300 -0.344 0.000 1.039 244 D CA 0.600 54.480 54.000 -0.200 0.000 0.866 244 D CB -0.531 40.188 40.800 -0.136 0.000 0.913 244 D HN 0.425 nan 8.370 nan 0.000 0.523 245 G N -0.734 107.765 108.800 -0.502 0.000 2.159 245 G HA2 -0.135 3.827 3.960 0.003 0.000 0.256 245 G HA3 -0.135 3.827 3.960 0.003 0.000 0.256 245 G C 0.539 175.091 174.900 -0.580 0.000 0.977 245 G CA 0.139 44.607 45.100 -1.053 0.000 0.652 245 G HN 0.829 nan 8.290 nan 0.000 0.531 246 G N -1.148 107.496 108.800 -0.259 0.000 2.820 246 G HA2 0.769 4.731 3.960 0.003 0.000 0.291 246 G HA3 0.769 4.731 3.960 0.003 0.000 0.291 246 G C -0.501 174.376 174.900 -0.038 0.000 1.323 246 G CA -1.130 43.906 45.100 -0.107 0.000 1.055 246 G HN 0.658 nan 8.290 nan 0.000 0.520 247 L N -0.030 121.188 121.223 -0.009 0.000 2.346 247 L HA 0.474 4.816 4.340 0.003 0.000 0.276 247 L C -0.906 175.962 176.870 -0.004 0.000 1.006 247 L CA -0.856 53.988 54.840 0.007 0.000 0.817 247 L CB 2.051 44.132 42.059 0.037 0.000 1.272 247 L HN 0.338 nan 8.230 nan 0.000 0.421 248 L N 2.412 123.631 121.223 -0.007 0.000 2.282 248 L HA 0.518 4.860 4.340 0.003 0.000 0.288 248 L C -0.194 176.634 176.870 -0.071 0.000 1.033 248 L CA 0.471 55.292 54.840 -0.032 0.000 0.807 248 L CB 1.589 43.637 42.059 -0.019 0.000 1.209 248 L HN 0.491 nan 8.230 nan 0.000 0.423 249 T N 6.452 120.939 114.554 -0.112 0.000 2.795 249 T HA 0.589 4.942 4.350 0.003 0.000 0.282 249 T C -0.325 174.198 174.700 -0.294 0.000 0.980 249 T CA -0.259 61.721 62.100 -0.200 0.000 1.012 249 T CB 0.813 69.596 68.868 -0.142 0.000 0.936 249 T HN 0.326 nan 8.240 nan 0.000 0.457 250 I N 4.037 124.276 120.570 -0.553 0.000 2.406 250 I HA 0.375 4.547 4.170 0.003 0.000 0.290 250 I C -0.327 175.424 176.117 -0.609 0.000 0.999 250 I CA -0.908 60.011 61.300 -0.636 0.000 1.124 250 I CB 1.764 39.178 38.000 -0.977 0.000 1.289 250 I HN 0.540 nan 8.210 nan 0.000 0.441 251 N N 7.488 125.984 118.700 -0.339 0.000 2.446 251 N HA 0.476 5.218 4.740 0.003 0.000 0.265 251 N C -0.601 174.800 175.510 -0.182 0.000 0.975 251 N CA -0.480 52.436 53.050 -0.224 0.000 0.928 251 N CB 2.452 40.855 38.487 -0.140 0.000 1.160 251 N HN 0.434 nan 8.380 nan 0.000 0.495 252 L N 0.838 121.967 121.223 -0.157 0.000 2.375 252 L HA 0.479 4.821 4.340 0.003 0.000 0.271 252 L C 1.556 178.336 176.870 -0.150 0.000 1.107 252 L CA -0.718 54.015 54.840 -0.178 0.000 0.806 252 L CB 0.788 42.692 42.059 -0.258 0.000 1.146 252 L HN 0.430 nan 8.230 nan 0.000 0.447 253 G N 0.728 109.434 108.800 -0.156 0.000 2.621 253 G HA2 0.141 4.103 3.960 0.003 0.000 0.271 253 G HA3 0.141 4.103 3.960 0.003 0.000 0.271 253 G C 0.407 175.261 174.900 -0.077 0.000 1.236 253 G CA -0.393 44.653 45.100 -0.091 0.000 0.958 253 G HN 0.817 nan 8.290 nan 0.000 0.512 254 E N -0.276 119.939 120.200 0.025 0.000 2.478 254 E HA -0.083 4.269 4.350 0.003 0.000 0.198 254 E C 1.067 177.796 176.600 0.215 0.000 1.046 254 E CA 0.872 57.359 56.400 0.145 0.000 0.870 254 E CB 0.213 29.979 29.700 0.109 0.000 0.818 254 E HN 0.607 nan 8.360 nan 0.000 0.527 255 D N -0.934 119.512 120.400 0.077 0.000 2.339 255 D HA 0.039 4.681 4.640 0.003 0.000 0.217 255 D C 1.346 177.617 176.300 -0.049 0.000 1.050 255 D CA 0.615 54.666 54.000 0.085 0.000 0.856 255 D CB 0.200 41.015 40.800 0.025 0.000 0.922 255 D HN 0.138 nan 8.370 nan 0.000 0.518 256 G N 0.210 108.713 108.800 -0.494 0.000 2.179 256 G HA2 -0.315 3.647 3.960 0.003 0.000 0.260 256 G HA3 -0.315 3.647 3.960 0.003 0.000 0.260 256 G C 0.238 174.870 174.900 -0.446 0.000 0.977 256 G CA 0.289 44.799 45.100 -0.982 0.000 0.641 256 G HN 0.456 nan 8.290 nan 0.000 0.533 257 K N 0.179 120.427 120.400 -0.254 0.000 2.098 257 K HA 0.531 4.854 4.320 0.003 0.000 0.257 257 K C 0.691 177.199 176.600 -0.153 0.000 0.999 257 K CA -0.716 55.475 56.287 -0.160 0.000 0.924 257 K CB 1.868 34.311 32.500 -0.096 0.000 1.028 257 K HN 0.013 nan 8.250 nan 0.000 0.466 258 V N 2.632 122.477 119.914 -0.115 0.000 2.493 258 V HA -0.067 4.055 4.120 0.003 0.000 0.292 258 V C 1.042 177.078 176.094 -0.096 0.000 1.016 258 V CA 0.591 62.825 62.300 -0.110 0.000 1.097 258 V CB 0.572 32.342 31.823 -0.088 0.000 0.947 258 V HN 0.997 nan 8.190 nan 0.000 0.479 259 A N 4.391 127.149 122.820 -0.103 0.000 2.014 259 A HA 0.412 4.734 4.320 0.003 0.000 0.210 259 A C 0.957 178.499 177.584 -0.071 0.000 1.188 259 A CA 0.845 52.835 52.037 -0.078 0.000 0.731 259 A CB 0.172 19.128 19.000 -0.073 0.000 0.858 259 A HN 1.053 nan 8.150 nan 0.000 0.464 260 S N -1.488 114.159 115.700 -0.088 0.000 2.615 260 S HA 0.565 5.037 4.470 0.003 0.000 0.268 260 S C -1.179 173.356 174.600 -0.108 0.000 1.146 260 S CA -0.355 57.797 58.200 -0.080 0.000 0.818 260 S CB 0.870 64.031 63.200 -0.064 0.000 1.111 260 S HN 0.869 nan 8.310 nan 0.000 0.465 261 Q N -0.321 119.424 119.800 -0.092 0.000 2.534 261 Q HA 0.817 5.159 4.340 0.003 0.000 0.290 261 Q C -1.482 174.472 176.000 -0.076 0.000 0.991 261 Q CA -0.966 54.773 55.803 -0.107 0.000 0.783 261 Q CB 1.812 30.489 28.738 -0.102 0.000 1.470 261 Q HN 1.349 nan 8.270 nan 0.000 0.406 262 S N 0.378 116.032 115.700 -0.076 0.000 2.570 262 S HA 0.764 5.236 4.470 0.003 0.000 0.270 262 S C -1.223 173.351 174.600 -0.043 0.000 1.149 262 S CA -1.110 57.060 58.200 -0.049 0.000 0.837 262 S CB 2.040 65.219 63.200 -0.035 0.000 1.124 262 S HN 0.590 nan 8.310 nan 0.000 0.465 263 R N 1.585 122.068 120.500 -0.028 0.000 2.534 263 R HA 0.629 4.971 4.340 0.003 0.000 0.301 263 R C 0.139 176.433 176.300 -0.010 0.000 0.961 263 R CA -0.505 55.581 56.100 -0.022 0.000 0.871 263 R CB 1.766 32.051 30.300 -0.025 0.000 1.170 263 R HN 0.997 nan 8.270 nan 0.000 0.446 264 S N 1.653 117.352 115.700 -0.002 0.000 2.634 264 S HA 0.336 4.808 4.470 0.003 0.000 0.261 264 S C 0.228 174.827 174.600 -0.002 0.000 1.271 264 S CA -0.603 57.605 58.200 0.012 0.000 0.985 264 S CB 1.208 64.430 63.200 0.035 0.000 0.968 264 S HN 0.373 nan 8.310 nan 0.000 0.568 265 K N 0.386 120.791 120.400 0.008 0.000 2.149 265 K HA 0.108 4.430 4.320 0.003 0.000 0.245 265 K C 0.399 176.986 176.600 -0.021 0.000 1.024 265 K CA -0.376 55.908 56.287 -0.004 0.000 0.899 265 K CB 0.165 32.672 32.500 0.012 0.000 1.038 265 K HN 0.662 nan 8.250 nan 0.000 0.496 266 Q N 1.836 121.607 119.800 -0.049 0.000 2.263 266 Q HA -0.112 4.230 4.340 0.003 0.000 0.289 266 Q C 0.501 176.471 176.000 -0.051 0.000 1.061 266 Q CA 0.274 56.016 55.803 -0.102 0.000 0.927 266 Q CB 0.593 29.251 28.738 -0.132 0.000 1.154 266 Q HN 0.588 nan 8.270 nan 0.000 0.378 267 M N 5.262 124.822 119.600 -0.066 0.000 2.299 267 M HA 0.122 4.604 4.480 0.003 0.000 0.264 267 M C -0.492 175.809 176.300 0.002 0.000 1.095 267 M CA 0.858 56.196 55.300 0.062 0.000 1.165 267 M CB 0.510 33.196 32.600 0.144 0.000 1.349 267 M HN 0.595 nan 8.290 nan 0.000 0.446 268 F N -1.651 118.090 119.950 -0.349 0.000 2.613 268 F HA 0.602 5.132 4.527 0.003 0.000 0.314 268 F C -0.588 175.049 175.800 -0.271 0.000 1.075 268 F CA -1.352 56.315 58.000 -0.556 0.000 0.945 268 F CB 1.011 39.394 39.000 -1.027 0.000 1.310 268 F HN -0.242 nan 8.300 nan 0.000 0.467 269 S N 1.792 117.405 115.700 -0.145 0.000 2.448 269 S HA 0.275 4.747 4.470 0.003 0.000 0.279 269 S C 0.791 175.320 174.600 -0.118 0.000 1.195 269 S CA -0.558 57.543 58.200 -0.165 0.000 1.051 269 S CB 0.742 63.923 63.200 -0.031 0.000 0.948 269 S HN 0.642 nan 8.310 nan 0.000 0.493 270 V N 6.434 126.170 119.914 -0.298 0.000 2.332 270 V HA -0.130 3.992 4.120 0.003 0.000 0.248 270 V C 2.423 178.470 176.094 -0.078 0.000 1.055 270 V CA 1.598 63.810 62.300 -0.146 0.000 1.038 270 V CB -0.473 31.216 31.823 -0.223 0.000 0.651 270 V HN 0.712 nan 8.190 nan 0.000 0.450 271 K N -0.274 120.075 120.400 -0.086 0.000 2.116 271 K HA -0.063 4.259 4.320 0.003 0.000 0.203 271 K C 1.689 178.278 176.600 -0.018 0.000 1.052 271 K CA 1.244 57.494 56.287 -0.062 0.000 0.952 271 K CB -0.395 32.071 32.500 -0.058 0.000 0.729 271 K HN 0.472 nan 8.250 nan 0.000 0.446 272 D N -0.172 120.234 120.400 0.010 0.000 2.355 272 D HA -0.027 4.615 4.640 0.003 0.000 0.206 272 D C -0.167 176.229 176.300 0.161 0.000 1.010 272 D CA 0.571 54.601 54.000 0.050 0.000 0.875 272 D CB 0.452 41.262 40.800 0.018 0.000 0.966 272 D HN 0.044 nan 8.370 nan 0.000 0.512 273 D N 0.278 120.781 120.400 0.173 0.000 3.118 273 D HA 0.128 4.770 4.640 0.003 0.000 0.286 273 D C -2.719 173.647 176.300 0.110 0.000 1.255 273 D CA -1.566 52.599 54.000 0.275 0.000 0.748 273 D CB 1.120 42.126 40.800 0.343 0.000 1.332 273 D HN -0.121 nan 8.370 nan 0.000 0.575 274 P HA 0.145 nan 4.420 nan 0.000 0.268 274 P C 0.404 177.418 177.300 -0.476 0.000 1.204 274 P CA -0.212 62.679 63.100 -0.349 0.000 0.768 274 P CB 0.691 31.922 31.700 -0.782 0.000 0.842 275 I N -0.687 119.443 120.570 -0.732 0.000 2.577 275 I HA 0.428 4.600 4.170 0.003 0.000 0.300 275 I C 0.084 176.058 176.117 -0.238 0.000 0.990 275 I CA -1.058 59.966 61.300 -0.461 0.000 1.283 275 I CB 0.255 37.817 38.000 -0.730 0.000 1.411 275 I HN 0.003 nan 8.210 nan 0.000 0.515 276 F N 3.843 123.808 119.950 0.025 0.000 2.518 276 F HA 0.195 4.724 4.527 0.003 0.000 0.359 276 F C 1.579 177.436 175.800 0.095 0.000 1.118 276 F CA -0.254 57.805 58.000 0.098 0.000 1.287 276 F CB 0.722 39.797 39.000 0.125 0.000 1.132 276 F HN 0.538 nan 8.300 nan 0.000 0.587 277 I N 0.439 121.152 120.570 0.238 0.000 2.676 277 I HA 0.091 4.263 4.170 0.003 0.000 0.259 277 I C 1.096 177.433 176.117 0.366 0.000 1.194 277 I CA 0.299 61.724 61.300 0.208 0.000 1.473 277 I CB -0.665 37.391 38.000 0.093 0.000 1.096 277 I HN 0.437 nan 8.210 nan 0.000 0.443 278 A N 4.296 127.338 122.820 0.371 0.000 2.491 278 A HA 0.402 4.724 4.320 0.003 0.000 0.261 278 A C -2.232 175.474 177.584 0.203 0.000 1.101 278 A CA -1.088 51.130 52.037 0.301 0.000 0.772 278 A CB -0.700 18.470 19.000 0.283 0.000 1.043 278 A HN 0.265 nan 8.150 nan 0.000 0.501 279 P HA 0.375 nan 4.420 nan 0.000 0.282 279 P C -0.610 176.607 177.300 -0.137 0.000 1.249 279 P CA -0.265 62.675 63.100 -0.266 0.000 0.806 279 P CB 1.523 33.113 31.700 -0.184 0.000 0.984 280 A N 3.903 126.614 122.820 -0.181 0.000 2.478 280 A HA 0.382 4.704 4.320 0.003 0.000 0.327 280 A C -0.407 177.190 177.584 0.022 0.000 1.431 280 A CA -0.468 51.563 52.037 -0.009 0.000 1.014 280 A CB -0.737 18.297 19.000 0.057 0.000 1.143 280 A HN 0.521 nan 8.150 nan 0.000 0.532 281 L N 2.548 123.792 121.223 0.036 0.000 2.272 281 L HA 0.504 4.846 4.340 0.003 0.000 0.289 281 L C -0.331 176.590 176.870 0.087 0.000 1.032 281 L CA -0.052 54.823 54.840 0.059 0.000 0.810 281 L CB 1.000 43.104 42.059 0.074 0.000 1.205 281 L HN 0.654 nan 8.230 nan 0.000 0.422 282 D N 2.316 122.762 120.400 0.076 0.000 2.549 282 D HA 0.186 4.828 4.640 0.003 0.000 0.270 282 D C 0.690 177.022 176.300 0.052 0.000 1.181 282 D CA -0.360 53.666 54.000 0.044 0.000 1.070 282 D CB 1.585 42.393 40.800 0.013 0.000 1.154 282 D HN 0.561 nan 8.370 nan 0.000 0.602 283 K N -0.665 119.739 120.400 0.007 0.000 2.148 283 K HA -0.124 4.198 4.320 0.003 0.000 0.204 283 K C 0.454 177.048 176.600 -0.011 0.000 1.050 283 K CA 1.643 57.949 56.287 0.033 0.000 0.942 283 K CB 0.205 32.709 32.500 0.005 0.000 0.724 283 K HN 0.387 nan 8.250 nan 0.000 0.446 284 D N -0.766 119.458 120.400 -0.294 0.000 2.556 284 D HA 0.040 4.682 4.640 0.003 0.000 0.237 284 D C -0.627 174.792 176.300 -1.469 0.000 1.296 284 D CA -0.343 53.211 54.000 -0.744 0.000 0.807 284 D CB 0.178 40.772 40.800 -0.345 0.000 1.084 284 D HN 0.275 nan 8.370 nan 0.000 0.510 285 K N -1.106 118.620 120.400 -1.124 0.000 2.579 285 K HA 0.784 5.106 4.320 0.003 0.000 0.284 285 K C -1.861 174.595 176.600 -0.240 0.000 0.990 285 K CA -1.153 54.683 56.287 -0.752 0.000 0.880 285 K CB 1.822 34.063 32.500 -0.432 0.000 1.488 285 K HN -0.031 nan 8.250 nan 0.000 0.425 286 A N 1.621 124.370 122.820 -0.118 0.000 2.449 286 A HA 0.605 4.927 4.320 0.003 0.000 0.302 286 A C -1.416 175.870 177.584 -0.498 0.000 1.048 286 A CA -0.798 51.111 52.037 -0.214 0.000 0.708 286 A CB 0.957 19.944 19.000 -0.021 0.000 1.274 286 A HN 0.730 nan 8.150 nan 0.000 0.410 287 H N 0.609 119.528 119.070 -0.252 0.000 2.529 287 H HA 0.668 5.226 4.556 0.003 0.000 0.348 287 H C -1.567 173.473 175.328 -0.481 0.000 1.152 287 H CA -0.211 55.736 56.048 -0.168 0.000 1.202 287 H CB 1.598 31.350 29.762 -0.016 0.000 1.562 287 H HN 0.532 nan 8.280 nan 0.000 0.515 288 F N 0.528 120.594 119.950 0.193 0.000 2.565 288 F HA 0.310 4.839 4.527 0.003 0.000 0.313 288 F C 0.230 176.088 175.800 0.096 0.000 1.091 288 F CA -1.120 56.956 58.000 0.125 0.000 0.915 288 F CB 1.940 40.987 39.000 0.079 0.000 1.208 288 F HN 0.280 nan 8.300 nan 0.000 0.453 289 V N -0.231 119.830 119.914 0.245 0.000 2.834 289 V HA 0.890 5.012 4.120 0.003 0.000 0.313 289 V C -0.167 176.135 176.094 0.347 0.000 1.060 289 V CA -0.625 61.774 62.300 0.164 0.000 0.989 289 V CB 1.396 33.215 31.823 -0.007 0.000 1.041 289 V HN 0.853 nan 8.190 nan 0.000 0.459 290 S N 2.020 117.900 115.700 0.301 0.000 2.718 290 S HA 0.490 4.963 4.470 0.003 0.000 0.300 290 S C 0.545 175.367 174.600 0.369 0.000 1.117 290 S CA -0.587 57.802 58.200 0.315 0.000 1.002 290 S CB 1.052 64.431 63.200 0.299 0.000 1.092 290 S HN 0.716 nan 8.310 nan 0.000 0.542 291 Y N -0.443 119.763 120.300 -0.156 0.000 2.315 291 Y HA -0.145 4.407 4.550 0.003 0.000 0.288 291 Y C 0.983 176.645 175.900 -0.396 0.000 1.154 291 Y CA 1.248 59.123 58.100 -0.376 0.000 1.229 291 Y CB -0.207 37.753 38.460 -0.833 0.000 0.980 291 Y HN 0.715 nan 8.280 nan 0.000 0.540 292 Y N -1.189 119.236 120.300 0.210 0.000 2.555 292 Y HA 0.330 4.883 4.550 0.004 0.000 0.259 292 Y C 1.413 177.362 175.900 0.082 0.000 1.179 292 Y CA 0.077 58.248 58.100 0.119 0.000 1.230 292 Y CB 0.833 39.353 38.460 0.100 0.000 1.146 292 Y HN 0.075 nan 8.280 nan 0.000 0.526 293 G N 0.613 109.509 108.800 0.160 0.000 2.142 293 G HA2 -0.252 3.710 3.960 0.003 0.000 0.225 293 G HA3 -0.252 3.710 3.960 0.003 0.000 0.225 293 G C -0.334 174.575 174.900 0.015 0.000 1.015 293 G CA -0.372 44.765 45.100 0.062 0.000 0.716 293 G HN 0.279 nan 8.290 nan 0.000 0.508 294 N N -0.799 117.922 118.700 0.034 0.000 2.482 294 N HA 0.672 5.414 4.740 0.003 0.000 0.279 294 N C -0.091 175.251 175.510 -0.280 0.000 1.182 294 N CA -0.260 52.713 53.050 -0.129 0.000 0.969 294 N CB 2.023 40.469 38.487 -0.067 0.000 1.201 294 N HN 0.140 nan 8.380 nan 0.000 0.523 295 V N 1.623 121.146 119.914 -0.651 0.000 2.540 295 V HA 0.424 4.546 4.120 0.003 0.000 0.302 295 V C -1.108 174.619 176.094 -0.612 0.000 1.035 295 V CA -0.680 61.195 62.300 -0.707 0.000 0.873 295 V CB 0.745 31.648 31.823 -1.535 0.000 0.992 295 V HN 0.496 nan 8.190 nan 0.000 0.428 296 Y N 1.275 121.584 120.300 0.014 0.000 2.509 296 Y HA 0.739 5.291 4.550 0.003 0.000 0.341 296 Y C 0.532 176.616 175.900 0.306 0.000 1.038 296 Y CA -0.518 57.690 58.100 0.180 0.000 1.089 296 Y CB 2.510 41.086 38.460 0.194 0.000 1.241 296 Y HN 0.596 nan 8.280 nan 0.000 0.468 297 S N 0.864 116.830 115.700 0.445 0.000 2.548 297 S HA 0.861 5.333 4.470 0.003 0.000 0.286 297 S C -1.288 173.490 174.600 0.296 0.000 1.098 297 S CA -0.906 57.491 58.200 0.329 0.000 0.930 297 S CB 1.813 65.186 63.200 0.289 0.000 1.070 297 S HN 0.711 nan 8.310 nan 0.000 0.480 298 A N 1.908 124.875 122.820 0.246 0.000 2.340 298 A HA 0.595 4.917 4.320 0.003 0.000 0.297 298 A C -1.157 176.534 177.584 0.179 0.000 1.195 298 A CA -0.593 51.607 52.037 0.272 0.000 0.769 298 A CB 0.601 19.845 19.000 0.407 0.000 1.163 298 A HN 0.678 nan 8.150 nan 0.000 0.472 299 D N 2.951 123.414 120.400 0.105 0.000 2.317 299 D HA 0.415 5.057 4.640 0.003 0.000 0.234 299 D C -0.462 175.868 176.300 0.050 0.000 1.112 299 D CA -0.240 53.735 54.000 -0.040 0.000 0.840 299 D CB 0.522 41.306 40.800 -0.025 0.000 1.078 299 D HN 0.418 nan 8.370 nan 0.000 0.486 300 F N 1.536 121.501 119.950 0.025 0.000 2.855 300 F HA 0.217 4.746 4.527 0.003 0.000 0.317 300 F C 1.623 177.432 175.800 0.016 0.000 1.169 300 F CA -0.692 57.322 58.000 0.023 0.000 1.299 300 F CB -0.359 38.658 39.000 0.027 0.000 0.962 300 F HN 0.165 nan 8.300 nan 0.000 0.506 301 S N -0.413 115.242 115.700 -0.074 0.000 2.399 301 S HA 0.134 4.606 4.470 0.003 0.000 0.231 301 S C 1.220 175.841 174.600 0.035 0.000 1.022 301 S CA 0.599 58.776 58.200 -0.038 0.000 0.983 301 S CB -0.745 62.416 63.200 -0.065 0.000 0.803 301 S HN 0.544 nan 8.310 nan 0.000 0.480 302 G N 0.237 109.069 108.800 0.054 0.000 2.552 302 G HA2 0.453 4.415 3.960 0.003 0.000 0.318 302 G HA3 0.453 4.415 3.960 0.003 0.000 0.318 302 G C -0.293 174.652 174.900 0.075 0.000 1.240 302 G CA -0.347 44.786 45.100 0.054 0.000 1.002 302 G HN 0.077 nan 8.290 nan 0.000 0.493 303 D N -0.253 120.176 120.400 0.049 0.000 2.178 303 D HA -0.021 4.621 4.640 0.003 0.000 0.202 303 D C 0.535 176.856 176.300 0.036 0.000 0.974 303 D CA 0.977 54.999 54.000 0.037 0.000 0.841 303 D CB 0.304 41.113 40.800 0.016 0.000 0.953 303 D HN 0.296 nan 8.370 nan 0.000 0.478 304 E N 1.006 121.229 120.200 0.039 0.000 2.174 304 E HA 0.245 4.597 4.350 0.003 0.000 0.282 304 E C -0.228 176.413 176.600 0.068 0.000 0.992 304 E CA -0.473 55.951 56.400 0.039 0.000 0.803 304 E CB 2.532 32.248 29.700 0.028 0.000 1.090 304 E HN -0.152 nan 8.360 nan 0.000 0.396 305 V N 3.940 123.903 119.914 0.081 0.000 2.555 305 V HA 0.048 4.170 4.120 0.003 0.000 0.286 305 V C 0.544 176.699 176.094 0.101 0.000 1.044 305 V CA -0.002 62.374 62.300 0.125 0.000 1.026 305 V CB 0.275 32.183 31.823 0.141 0.000 0.981 305 V HN 0.430 nan 8.190 nan 0.000 0.480 306 K N 4.028 124.492 120.400 0.106 0.000 2.213 306 K HA 0.651 4.973 4.320 0.003 0.000 0.270 306 K C -0.619 176.053 176.600 0.119 0.000 1.002 306 K CA -0.565 55.777 56.287 0.092 0.000 0.868 306 K CB 1.965 34.507 32.500 0.070 0.000 1.093 306 K HN 0.623 nan 8.250 nan 0.000 0.454 307 V N -0.668 119.320 119.914 0.124 0.000 2.667 307 V HA 0.679 4.801 4.120 0.003 0.000 0.308 307 V C -0.794 175.406 176.094 0.177 0.000 1.048 307 V CA -0.705 61.695 62.300 0.167 0.000 0.928 307 V CB 1.576 33.496 31.823 0.162 0.000 1.004 307 V HN 0.957 nan 8.190 nan 0.000 0.444 308 D N 0.755 121.296 120.400 0.234 0.000 2.643 308 D HA 0.838 5.480 4.640 0.003 0.000 0.283 308 D C -0.187 176.290 176.300 0.295 0.000 1.242 308 D CA 0.142 54.280 54.000 0.231 0.000 0.863 308 D CB 1.453 42.365 40.800 0.185 0.000 1.382 308 D HN 1.900 nan 8.370 nan 0.000 0.444 309 G N -0.610 108.316 108.800 0.210 0.000 2.459 309 G HA2 0.310 4.272 3.960 0.003 0.000 0.685 309 G HA3 0.310 4.272 3.960 0.003 0.000 0.685 309 G C -3.086 171.827 174.900 0.023 0.000 1.303 309 G CA -0.614 44.497 45.100 0.019 0.000 0.907 309 G HN 0.651 nan 8.290 nan 0.000 0.632 310 P HA 0.608 nan 4.420 nan 0.000 0.287 310 P C -0.385 176.874 177.300 -0.067 0.000 1.270 310 P CA -0.639 62.158 63.100 -0.505 0.000 0.844 310 P CB 0.910 32.349 31.700 -0.434 0.000 1.068 311 W N 0.152 121.342 121.300 -0.184 0.000 2.706 311 W HA 0.592 5.254 4.660 0.003 0.000 0.346 311 W C -0.992 175.493 176.519 -0.056 0.000 1.071 311 W CA -1.159 56.137 57.345 -0.082 0.000 1.206 311 W CB 0.791 30.221 29.460 -0.050 0.000 1.413 311 W HN 0.255 nan 8.180 nan 0.000 0.542 312 S N 1.295 117.150 115.700 0.257 0.000 2.525 312 S HA 0.303 4.775 4.470 0.003 0.000 0.278 312 S C 0.989 175.721 174.600 0.220 0.000 1.234 312 S CA -0.655 57.623 58.200 0.130 0.000 1.058 312 S CB 0.838 64.123 63.200 0.142 0.000 0.983 312 S HN 0.524 nan 8.310 nan 0.000 0.495 313 L N 4.087 125.345 121.223 0.059 0.000 2.362 313 L HA 0.103 4.445 4.340 0.003 0.000 0.219 313 L C 0.115 177.179 176.870 0.324 0.000 1.134 313 L CA 0.678 55.632 54.840 0.189 0.000 0.807 313 L CB -0.362 41.759 42.059 0.104 0.000 0.927 313 L HN 0.475 nan 8.230 nan 0.000 0.447 314 L N 0.361 121.737 121.223 0.255 0.000 2.309 314 L HA 0.298 4.640 4.340 0.003 0.000 0.282 314 L C -0.124 176.840 176.870 0.156 0.000 1.036 314 L CA -0.831 54.164 54.840 0.258 0.000 0.806 314 L CB 1.171 43.370 42.059 0.234 0.000 1.220 314 L HN 0.121 nan 8.230 nan 0.000 0.429 315 N N -0.118 118.640 118.700 0.097 0.000 2.538 315 N HA 0.153 4.895 4.740 0.003 0.000 0.292 315 N C 0.208 175.761 175.510 0.071 0.000 1.262 315 N CA -0.640 52.442 53.050 0.052 0.000 0.976 315 N CB 0.463 38.944 38.487 -0.011 0.000 1.161 315 N HN 0.391 nan 8.380 nan 0.000 0.598 316 D N -1.066 119.364 120.400 0.051 0.000 2.144 316 D HA -0.108 4.534 4.640 0.003 0.000 0.199 316 D C 1.889 178.236 176.300 0.077 0.000 0.984 316 D CA 2.109 56.146 54.000 0.061 0.000 0.834 316 D CB -0.708 40.118 40.800 0.042 0.000 0.955 316 D HN 0.814 nan 8.370 nan 0.000 0.465 317 E N 1.680 121.916 120.200 0.061 0.000 2.077 317 E HA -0.203 4.149 4.350 0.003 0.000 0.193 317 E C 1.697 178.390 176.600 0.155 0.000 0.989 317 E CA 1.569 58.017 56.400 0.080 0.000 0.800 317 E CB -0.729 28.992 29.700 0.035 0.000 0.746 317 E HN 0.244 nan 8.360 nan 0.000 0.452 318 D N 0.261 120.751 120.400 0.149 0.000 2.117 318 D HA -0.120 4.522 4.640 0.003 0.000 0.197 318 D C 1.960 178.493 176.300 0.388 0.000 0.987 318 D CA 1.505 55.686 54.000 0.302 0.000 0.829 318 D CB -0.218 40.754 40.800 0.287 0.000 0.961 318 D HN 0.455 nan 8.370 nan 0.000 0.460 319 K N 0.614 121.158 120.400 0.241 0.000 2.097 319 K HA -0.002 4.320 4.320 0.003 0.000 0.205 319 K C 2.148 178.847 176.600 0.165 0.000 1.050 319 K CA 0.936 57.338 56.287 0.192 0.000 0.938 319 K CB -0.046 32.534 32.500 0.133 0.000 0.718 319 K HN 0.012 nan 8.250 nan 0.000 0.442 320 A N 1.652 124.565 122.820 0.154 0.000 1.978 320 A HA -0.174 4.148 4.320 0.003 0.000 0.220 320 A C 1.606 179.268 177.584 0.130 0.000 1.170 320 A CA 1.487 53.598 52.037 0.123 0.000 0.636 320 A CB -0.157 18.908 19.000 0.107 0.000 0.810 320 A HN 0.187 nan 8.150 nan 0.000 0.448 321 K N -0.665 119.856 120.400 0.201 0.000 2.387 321 K HA 0.093 4.415 4.320 0.003 0.000 0.198 321 K C -0.329 176.282 176.600 0.017 0.000 1.022 321 K CA 0.032 56.404 56.287 0.142 0.000 1.128 321 K CB 0.218 32.880 32.500 0.271 0.000 0.853 321 K HN 0.417 nan 8.250 nan 0.000 0.523 322 N N 0.333 119.092 118.700 0.099 0.000 2.754 322 N HA -0.163 4.579 4.740 0.003 0.000 0.248 322 N C -1.247 174.248 175.510 -0.026 0.000 1.093 322 N CA 0.751 53.826 53.050 0.041 0.000 0.699 322 N CB -1.367 37.115 38.487 -0.010 0.000 1.016 322 N HN 0.250 nan 8.380 nan 0.000 0.552 323 W N 0.594 121.900 121.300 0.011 0.000 2.210 323 W HA 0.338 5.000 4.660 0.003 0.000 0.330 323 W C 1.182 177.575 176.519 -0.209 0.000 1.334 323 W CA -0.074 57.212 57.345 -0.098 0.000 1.227 323 W CB 0.607 30.082 29.460 0.025 0.000 1.178 323 W HN 0.056 nan 8.180 nan 0.000 0.560 324 V N 1.560 121.345 119.914 -0.214 0.000 3.188 324 V HA 0.674 4.796 4.120 0.003 0.000 0.305 324 V C -2.852 172.998 176.094 -0.407 0.000 1.232 324 V CA -3.467 58.678 62.300 -0.258 0.000 1.043 324 V CB 1.787 33.482 31.823 -0.214 0.000 1.068 324 V HN 0.233 nan 8.190 nan 0.000 0.439 325 P HA 0.618 nan 4.420 nan 0.000 0.274 325 P C -0.161 177.098 177.300 -0.069 0.000 1.231 325 P CA 0.356 63.313 63.100 -0.239 0.000 0.790 325 P CB 1.064 32.572 31.700 -0.320 0.000 0.951 326 G N -0.466 108.342 108.800 0.013 0.000 2.742 326 G HA2 0.664 4.626 3.960 0.003 0.000 0.296 326 G HA3 0.664 4.626 3.960 0.003 0.000 0.296 326 G C -0.875 174.044 174.900 0.031 0.000 1.436 326 G CA -0.242 44.941 45.100 0.138 0.000 0.928 326 G HN 0.793 nan 8.290 nan 0.000 0.520 327 G N -0.666 108.126 108.800 -0.014 0.000 2.302 327 G HA2 0.336 4.298 3.960 0.003 0.000 0.264 327 G HA3 0.336 4.298 3.960 0.003 0.000 0.264 327 G C -0.536 174.298 174.900 -0.109 0.000 1.335 327 G CA 0.093 45.200 45.100 0.012 0.000 0.982 327 G HN 0.702 nan 8.290 nan 0.000 0.473 328 Y N 0.048 120.456 120.300 0.181 0.000 3.052 328 Y HA 0.399 4.952 4.550 0.004 0.000 0.176 328 Y C 1.608 177.667 175.900 0.265 0.000 0.916 328 Y CA 0.243 58.447 58.100 0.174 0.000 1.720 328 Y CB 0.261 38.636 38.460 -0.141 0.000 1.299 328 Y HN 0.299 nan 8.280 nan 0.000 0.428 329 N N 2.965 121.864 118.700 0.331 0.000 3.124 329 N HA 0.124 4.866 4.740 0.003 0.000 0.284 329 N C 0.594 176.228 175.510 0.208 0.000 1.209 329 N CA 0.189 53.401 53.050 0.270 0.000 1.149 329 N CB 0.209 38.812 38.487 0.194 0.000 1.434 329 N HN 0.486 nan 8.380 nan 0.000 0.529 330 L N -0.836 120.472 121.223 0.142 0.000 2.592 330 L HA 0.273 4.615 4.340 0.003 0.000 0.227 330 L C 0.337 177.041 176.870 -0.277 0.000 1.127 330 L CA 0.034 54.887 54.840 0.021 0.000 0.884 330 L CB 0.163 42.194 42.059 -0.047 0.000 1.065 330 L HN -0.075 nan 8.230 nan 0.000 0.457 331 V N -2.593 117.224 119.914 -0.161 0.000 3.141 331 V HA 1.050 5.172 4.120 0.003 0.000 0.312 331 V C -0.101 175.952 176.094 -0.068 0.000 1.157 331 V CA 0.047 62.256 62.300 -0.153 0.000 1.041 331 V CB 1.210 32.979 31.823 -0.090 0.000 1.071 331 V HN 0.123 nan 8.190 nan 0.000 0.441 332 G N 0.461 109.261 108.800 -0.001 0.000 2.673 332 G HA2 0.659 4.621 3.960 0.003 0.000 0.292 332 G HA3 0.659 4.621 3.960 0.003 0.000 0.292 332 G C -2.376 172.633 174.900 0.182 0.000 1.450 332 G CA -0.723 44.420 45.100 0.071 0.000 0.837 332 G HN 1.179 nan 8.290 nan 0.000 0.505 333 L N 0.790 122.118 121.223 0.175 0.000 2.385 333 L HA 0.555 4.897 4.340 0.003 0.000 0.273 333 L C -0.467 176.544 176.870 0.235 0.000 0.990 333 L CA -0.851 54.115 54.840 0.210 0.000 0.821 333 L CB 1.968 44.115 42.059 0.148 0.000 1.279 333 L HN 0.727 nan 8.230 nan 0.000 0.412 334 H N 4.931 124.130 119.070 0.217 0.000 2.761 334 H HA 0.292 4.850 4.556 0.003 0.000 0.284 334 H C 0.427 175.808 175.328 0.087 0.000 1.105 334 H CA -0.098 56.038 56.048 0.147 0.000 1.352 334 H CB 0.943 30.844 29.762 0.232 0.000 1.423 334 H HN 0.738 nan 8.280 nan 0.000 0.464 335 R N 3.014 123.391 120.500 -0.205 0.000 2.092 335 R HA -0.082 4.260 4.340 0.003 0.000 0.231 335 R C 2.181 178.384 176.300 -0.162 0.000 1.119 335 R CA 1.226 57.250 56.100 -0.127 0.000 0.970 335 R CB 0.091 30.332 30.300 -0.097 0.000 0.864 335 R HN 0.583 nan 8.270 nan 0.000 0.440 336 A N 0.920 123.532 122.820 -0.347 0.000 1.969 336 A HA -0.154 4.168 4.320 0.003 0.000 0.218 336 A C 2.135 179.717 177.584 -0.003 0.000 1.169 336 A CA 1.892 53.832 52.037 -0.162 0.000 0.635 336 A CB -0.239 18.665 19.000 -0.159 0.000 0.810 336 A HN 0.424 nan 8.150 nan 0.000 0.445 337 S N -3.105 112.669 115.700 0.124 0.000 2.497 337 S HA 0.406 4.878 4.470 0.003 0.000 0.218 337 S C 1.477 176.133 174.600 0.092 0.000 1.023 337 S CA 1.129 59.434 58.200 0.175 0.000 0.913 337 S CB 0.030 63.406 63.200 0.294 0.000 0.800 337 S HN 1.874 nan 8.310 nan 0.000 0.505 338 G N 1.738 110.589 108.800 0.086 0.000 2.162 338 G HA2 -0.269 3.693 3.960 0.003 0.000 0.260 338 G HA3 -0.269 3.693 3.960 0.003 0.000 0.260 338 G C 0.064 174.972 174.900 0.013 0.000 0.976 338 G CA -0.013 45.111 45.100 0.040 0.000 0.655 338 G HN 0.573 nan 8.290 nan 0.000 0.533 339 R N -0.193 120.339 120.500 0.053 0.000 2.442 339 R HA 0.501 4.843 4.340 0.003 0.000 0.291 339 R C 0.507 176.727 176.300 -0.133 0.000 1.069 339 R CA 0.014 56.053 56.100 -0.102 0.000 1.022 339 R CB 0.690 30.891 30.300 -0.165 0.000 0.976 339 R HN 0.422 nan 8.270 nan 0.000 0.443 340 M N 3.501 122.953 119.600 -0.247 0.000 2.268 340 M HA 0.311 4.793 4.480 0.003 0.000 0.344 340 M C -1.556 174.517 176.300 -0.378 0.000 1.106 340 M CA -0.631 54.565 55.300 -0.175 0.000 1.010 340 M CB 1.015 33.556 32.600 -0.099 0.000 1.649 340 M HN 0.435 nan 8.290 nan 0.000 0.443 341 Y N 3.516 123.773 120.300 -0.072 0.000 2.360 341 Y HA 0.663 5.215 4.550 0.004 0.000 0.337 341 Y C -0.557 175.215 175.900 -0.213 0.000 1.039 341 Y CA -0.695 57.328 58.100 -0.129 0.000 1.109 341 Y CB 1.682 40.039 38.460 -0.171 0.000 1.201 341 Y HN 0.385 nan 8.280 nan 0.000 0.458 342 V N 3.924 123.769 119.914 -0.115 0.000 2.733 342 V HA 0.322 4.444 4.120 0.003 0.000 0.306 342 V C -0.785 175.199 176.094 -0.184 0.000 1.084 342 V CA -1.525 60.645 62.300 -0.217 0.000 0.905 342 V CB 1.651 33.372 31.823 -0.171 0.000 1.010 342 V HN 0.586 nan 8.190 nan 0.000 0.424 343 F N 5.095 124.982 119.950 -0.105 0.000 2.467 343 F HA 0.546 5.075 4.527 0.003 0.000 0.362 343 F C 0.516 176.214 175.800 -0.170 0.000 1.090 343 F CA -0.026 57.919 58.000 -0.091 0.000 1.202 343 F CB 0.864 39.837 39.000 -0.046 0.000 1.113 343 F HN 0.246 nan 8.300 nan 0.000 0.541 344 M N 4.361 123.985 119.600 0.041 0.000 2.572 344 M HA 0.383 4.865 4.480 0.003 0.000 0.299 344 M C -0.580 175.848 176.300 0.214 0.000 1.205 344 M CA -0.644 54.584 55.300 -0.120 0.000 0.876 344 M CB 2.467 34.617 32.600 -0.750 0.000 1.728 344 M HN 0.619 nan 8.290 nan 0.000 0.458 345 H N -0.368 118.749 119.070 0.078 0.000 2.961 345 H HA 0.678 5.236 4.556 0.004 0.000 0.371 345 H C -3.287 171.699 175.328 -0.570 0.000 1.190 345 H CA -1.799 54.165 56.048 -0.140 0.000 1.138 345 H CB 1.812 31.548 29.762 -0.043 0.000 1.816 345 H HN 0.284 nan 8.280 nan 0.000 0.551 346 P HA 0.086 nan 4.420 nan 0.000 0.279 346 P C -0.515 176.535 177.300 -0.418 0.000 1.276 346 P CA -0.096 62.289 63.100 -1.191 0.000 0.801 346 P CB 0.844 31.782 31.700 -1.270 0.000 1.127 347 D N -2.604 117.609 120.400 -0.312 0.000 2.800 347 D HA -0.123 4.519 4.640 0.003 0.000 0.232 347 D C 0.713 176.978 176.300 -0.059 0.000 1.137 347 D CA 1.276 55.206 54.000 -0.116 0.000 0.718 347 D CB -2.039 38.725 40.800 -0.061 0.000 1.084 347 D HN 0.649 nan 8.370 nan 0.000 0.432 348 G N 0.460 109.197 108.800 -0.104 0.000 2.441 348 G HA2 0.373 4.335 3.960 0.003 0.000 0.243 348 G HA3 0.373 4.335 3.960 0.003 0.000 0.243 348 G C 0.489 175.372 174.900 -0.028 0.000 1.281 348 G CA 0.194 45.245 45.100 -0.082 0.000 0.854 348 G HN 0.422 nan 8.290 nan 0.000 0.560 349 K N 0.207 120.584 120.400 -0.038 0.000 2.614 349 K HA 0.483 4.805 4.320 0.003 0.000 0.293 349 K C -0.998 175.604 176.600 0.003 0.000 1.045 349 K CA -1.073 55.221 56.287 0.011 0.000 0.880 349 K CB 0.946 33.448 32.500 0.003 0.000 1.552 349 K HN 0.327 nan 8.250 nan 0.000 0.404 350 E N 0.142 120.374 120.200 0.054 0.000 2.480 350 E HA 0.219 4.571 4.350 0.003 0.000 0.258 350 E C 0.774 177.387 176.600 0.023 0.000 0.984 350 E CA 2.254 58.695 56.400 0.068 0.000 0.930 350 E CB -0.114 29.637 29.700 0.084 0.000 0.936 350 E HN 0.833 nan 8.360 nan 0.000 0.466 351 G N 2.992 111.832 108.800 0.066 0.000 2.176 351 G HA2 -0.283 3.679 3.960 0.003 0.000 0.232 351 G HA3 -0.283 3.679 3.960 0.003 0.000 0.232 351 G C 0.737 175.464 174.900 -0.287 0.000 0.986 351 G CA 0.603 45.695 45.100 -0.014 0.000 0.643 351 G HN 0.915 nan 8.290 nan 0.000 0.522 352 T N -1.514 112.792 114.554 -0.414 0.000 3.145 352 T HA 0.240 4.592 4.350 0.003 0.000 0.255 352 T C 1.778 176.155 174.700 -0.539 0.000 1.039 352 T CA 0.864 62.347 62.100 -1.029 0.000 0.928 352 T CB -0.506 67.656 68.868 -1.176 0.000 1.029 352 T HN 0.730 nan 8.240 nan 0.000 0.554 353 H N 1.207 120.060 119.070 -0.361 0.000 2.546 353 H HA 0.205 4.763 4.556 0.004 0.000 0.277 353 H C 0.905 176.184 175.328 -0.082 0.000 1.004 353 H CA 0.489 56.369 56.048 -0.281 0.000 1.231 353 H CB -0.122 29.056 29.762 -0.973 0.000 1.382 353 H HN 0.411 nan 8.280 nan 0.000 0.580 354 K N 0.323 120.517 120.400 -0.344 0.000 2.455 354 K HA 0.158 4.480 4.320 0.003 0.000 0.206 354 K C -0.627 175.969 176.600 -0.007 0.000 1.027 354 K CA -0.529 55.600 56.287 -0.264 0.000 1.113 354 K CB 0.473 32.714 32.500 -0.432 0.000 0.850 354 K HN -0.062 nan 8.250 nan 0.000 0.503 355 F N 2.371 122.122 119.950 -0.333 0.000 2.506 355 F HA 0.154 4.683 4.527 0.004 0.000 0.351 355 F C -1.773 173.848 175.800 -0.297 0.000 1.136 355 F CA -2.952 54.800 58.000 -0.414 0.000 1.298 355 F CB -0.059 38.431 39.000 -0.849 0.000 1.145 355 F HN -0.092 nan 8.300 nan 0.000 0.593 356 P HA 0.119 nan 4.420 nan 0.000 0.268 356 P C -1.071 176.166 177.300 -0.105 0.000 1.208 356 P CA -0.257 62.753 63.100 -0.151 0.000 0.777 356 P CB 0.430 32.022 31.700 -0.180 0.000 0.875 357 A N 2.507 125.224 122.820 -0.173 0.000 2.492 357 A HA 0.378 4.700 4.320 0.003 0.000 0.254 357 A C 1.461 179.078 177.584 0.054 0.000 1.091 357 A CA 0.430 52.445 52.037 -0.035 0.000 0.768 357 A CB -0.397 18.491 19.000 -0.188 0.000 1.028 357 A HN 0.592 nan 8.150 nan 0.000 0.498 358 A N 2.597 125.524 122.820 0.180 0.000 1.930 358 A HA 0.190 4.512 4.320 0.003 0.000 0.215 358 A C 0.813 178.584 177.584 0.312 0.000 1.176 358 A CA 1.153 53.326 52.037 0.227 0.000 0.632 358 A CB -0.019 19.131 19.000 0.249 0.000 0.819 358 A HN 0.837 nan 8.150 nan 0.000 0.445 359 E N -1.557 118.870 120.200 0.378 0.000 2.408 359 E HA 0.567 4.919 4.350 0.003 0.000 0.275 359 E C -1.616 175.187 176.600 0.339 0.000 0.935 359 E CA -0.696 55.926 56.400 0.370 0.000 0.775 359 E CB 1.961 31.950 29.700 0.481 0.000 1.277 359 E HN 0.249 nan 8.360 nan 0.000 0.455 360 I N 1.616 122.387 120.570 0.335 0.000 2.336 360 I HA 0.307 4.479 4.170 0.003 0.000 0.292 360 I C -0.802 175.546 176.117 0.384 0.000 0.991 360 I CA -0.660 60.821 61.300 0.301 0.000 1.227 360 I CB 0.586 38.702 38.000 0.193 0.000 1.366 360 I HN 0.246 nan 8.210 nan 0.000 0.466 361 W N 5.577 126.864 121.300 -0.023 0.000 2.496 361 W HA 0.520 5.182 4.660 0.003 0.000 0.327 361 W C -0.522 175.902 176.519 -0.159 0.000 1.086 361 W CA -0.982 56.302 57.345 -0.100 0.000 1.222 361 W CB 1.131 30.517 29.460 -0.122 0.000 1.304 361 W HN 0.002 nan 8.180 nan 0.000 0.547 362 V N 5.819 125.727 119.914 -0.011 0.000 2.357 362 V HA 0.392 4.514 4.120 0.003 0.000 0.284 362 V C 0.019 175.998 176.094 -0.192 0.000 1.018 362 V CA -0.887 61.254 62.300 -0.264 0.000 0.841 362 V CB 0.845 32.500 31.823 -0.280 0.000 0.991 362 V HN 0.330 nan 8.190 nan 0.000 0.437 363 M N 3.349 122.835 119.600 -0.190 0.000 2.364 363 M HA 0.456 4.938 4.480 0.003 0.000 0.334 363 M C -0.456 175.783 176.300 -0.102 0.000 1.107 363 M CA -0.702 54.564 55.300 -0.057 0.000 0.988 363 M CB 1.558 34.220 32.600 0.103 0.000 1.673 363 M HN 0.550 nan 8.290 nan 0.000 0.441 364 D N 2.355 122.699 120.400 -0.094 0.000 2.339 364 D HA 0.135 4.777 4.640 0.003 0.000 0.241 364 D C 0.964 177.175 176.300 -0.149 0.000 1.183 364 D CA 0.098 54.026 54.000 -0.119 0.000 0.859 364 D CB 1.141 41.864 40.800 -0.127 0.000 1.067 364 D HN 0.753 nan 8.370 nan 0.000 0.484 365 T N 1.232 115.709 114.554 -0.129 0.000 3.035 365 T HA -0.062 4.290 4.350 0.003 0.000 0.268 365 T C 1.503 176.064 174.700 -0.231 0.000 1.109 365 T CA 0.745 62.747 62.100 -0.164 0.000 1.119 365 T CB 0.204 68.925 68.868 -0.245 0.000 0.900 365 T HN 0.308 nan 8.240 nan 0.000 0.503 366 K N 1.377 121.669 120.400 -0.180 0.000 2.021 366 K HA -0.013 4.309 4.320 0.003 0.000 0.205 366 K C 2.747 179.204 176.600 -0.239 0.000 1.047 366 K CA 1.697 57.885 56.287 -0.165 0.000 0.943 366 K CB -0.383 32.055 32.500 -0.104 0.000 0.725 366 K HN 0.553 nan 8.250 nan 0.000 0.439 367 T N -1.106 113.302 114.554 -0.243 0.000 3.088 367 T HA 0.075 4.427 4.350 0.003 0.000 0.259 367 T C 0.327 174.789 174.700 -0.397 0.000 1.122 367 T CA 0.055 62.000 62.100 -0.258 0.000 1.095 367 T CB -0.210 68.548 68.868 -0.184 0.000 0.930 367 T HN 0.153 nan 8.240 nan 0.000 0.508 368 K N 0.941 120.967 120.400 -0.623 0.000 3.125 368 K HA -0.126 4.196 4.320 0.003 0.000 0.268 368 K C -0.705 175.588 176.600 -0.511 0.000 1.078 368 K CA 0.418 56.011 56.287 -1.158 0.000 0.775 368 K CB -1.200 30.406 32.500 -1.491 0.000 1.253 368 K HN 0.501 nan 8.250 nan 0.000 0.486 369 Q N 0.278 119.926 119.800 -0.253 0.000 2.389 369 Q HA 0.334 4.676 4.340 0.003 0.000 0.277 369 Q C -0.491 175.473 176.000 -0.060 0.000 1.082 369 Q CA -0.872 54.872 55.803 -0.098 0.000 0.810 369 Q CB 2.072 30.736 28.738 -0.124 0.000 1.374 369 Q HN 0.255 nan 8.270 nan 0.000 0.422 370 R N 0.646 121.108 120.500 -0.065 0.000 2.543 370 R HA 0.217 4.559 4.340 0.003 0.000 0.277 370 R C 0.874 177.075 176.300 -0.165 0.000 1.074 370 R CA 0.202 56.225 56.100 -0.129 0.000 1.076 370 R CB 0.538 30.670 30.300 -0.280 0.000 0.993 370 R HN 0.563 nan 8.270 nan 0.000 0.459 371 V N 0.272 120.088 119.914 -0.164 0.000 3.455 371 V HA 0.523 4.645 4.120 0.003 0.000 0.250 371 V C 0.284 176.282 176.094 -0.159 0.000 1.230 371 V CA 0.676 62.886 62.300 -0.150 0.000 1.105 371 V CB 0.171 31.919 31.823 -0.124 0.000 0.850 371 V HN 0.715 nan 8.190 nan 0.000 0.461 372 A N 1.166 123.877 122.820 -0.182 0.000 2.610 372 A HA 0.907 5.229 4.320 0.003 0.000 0.291 372 A C -0.837 176.626 177.584 -0.202 0.000 1.086 372 A CA -0.824 51.114 52.037 -0.165 0.000 0.677 372 A CB 1.549 20.494 19.000 -0.092 0.000 1.278 372 A HN 0.670 nan 8.150 nan 0.000 0.414 373 R N 0.399 120.793 120.500 -0.176 0.000 2.584 373 R HA 0.797 5.139 4.340 0.003 0.000 0.276 373 R C -1.298 175.002 176.300 -0.001 0.000 1.046 373 R CA -0.515 55.512 56.100 -0.121 0.000 0.906 373 R CB 1.199 31.281 30.300 -0.363 0.000 1.215 373 R HN 1.207 nan 8.270 nan 0.000 0.449 374 I N -2.065 118.564 120.570 0.098 0.000 3.074 374 I HA 0.635 4.807 4.170 0.003 0.000 0.310 374 I C -2.827 173.393 176.117 0.171 0.000 1.153 374 I CA -3.320 58.049 61.300 0.115 0.000 0.993 374 I CB 2.615 40.679 38.000 0.107 0.000 1.237 374 I HN 0.338 nan 8.210 nan 0.000 0.443 375 P HA 0.136 nan 4.420 nan 0.000 0.266 375 P C 0.548 177.969 177.300 0.201 0.000 1.195 375 P CA 0.110 63.320 63.100 0.184 0.000 0.768 375 P CB 0.814 32.606 31.700 0.153 0.000 0.838 376 G N 2.586 111.500 108.800 0.189 0.000 2.683 376 G HA2 -0.092 3.870 3.960 0.003 0.000 0.213 376 G HA3 -0.092 3.870 3.960 0.003 0.000 0.213 376 G C 0.388 175.341 174.900 0.089 0.000 1.142 376 G CA -0.232 44.965 45.100 0.162 0.000 0.793 376 G HN 0.527 nan 8.290 nan 0.000 0.534 377 R N -0.021 120.530 120.500 0.084 0.000 3.641 377 R HA -0.161 4.181 4.340 0.003 0.000 0.286 377 R C -0.061 176.222 176.300 -0.028 0.000 1.153 377 R CA 0.554 56.680 56.100 0.045 0.000 0.775 377 R CB -1.952 28.399 30.300 0.085 0.000 1.215 377 R HN 0.326 nan 8.270 nan 0.000 0.474 378 D N -2.748 117.615 120.400 -0.062 0.000 2.911 378 D HA -0.197 4.445 4.640 0.003 0.000 0.227 378 D C 0.337 176.512 176.300 -0.208 0.000 1.164 378 D CA 1.687 55.614 54.000 -0.122 0.000 0.782 378 D CB -1.043 39.698 40.800 -0.099 0.000 1.094 378 D HN 0.688 nan 8.370 nan 0.000 0.425 379 A N -0.384 122.245 122.820 -0.319 0.000 2.425 379 A HA 0.492 4.814 4.320 0.003 0.000 0.242 379 A C 1.422 178.553 177.584 -0.755 0.000 1.077 379 A CA 0.041 51.769 52.037 -0.515 0.000 0.781 379 A CB 0.480 19.111 19.000 -0.615 0.000 1.020 379 A HN 0.254 nan 8.150 nan 0.000 0.494 380 L N 0.281 121.232 121.223 -0.453 0.000 2.653 380 L HA 0.205 4.547 4.340 0.003 0.000 0.230 380 L C 0.528 177.500 176.870 0.171 0.000 1.055 380 L CA 0.420 55.172 54.840 -0.146 0.000 0.880 380 L CB 0.391 42.474 42.059 0.040 0.000 1.195 380 L HN 0.609 nan 8.230 nan 0.000 0.492 381 S N 0.227 116.072 115.700 0.242 0.000 2.595 381 S HA 0.793 5.265 4.470 0.003 0.000 0.281 381 S C -0.695 174.167 174.600 0.436 0.000 1.117 381 S CA -0.642 57.789 58.200 0.385 0.000 0.873 381 S CB 2.531 65.825 63.200 0.158 0.000 1.108 381 S HN 0.170 nan 8.310 nan 0.000 0.477 382 M N 0.044 119.816 119.600 0.287 0.000 2.716 382 M HA 0.866 5.348 4.480 0.003 0.000 0.278 382 M C -0.969 175.382 176.300 0.086 0.000 1.281 382 M CA -0.526 54.869 55.300 0.159 0.000 0.814 382 M CB 2.087 34.673 32.600 -0.023 0.000 1.719 382 M HN 0.518 nan 8.290 nan 0.000 0.457 383 T N 0.552 115.152 114.554 0.077 0.000 2.840 383 T HA 0.690 5.043 4.350 0.003 0.000 0.317 383 T C -1.942 172.864 174.700 0.176 0.000 1.401 383 T CA -0.656 61.513 62.100 0.115 0.000 1.028 383 T CB 1.676 70.622 68.868 0.131 0.000 1.317 383 T HN 0.620 nan 8.240 nan 0.000 0.495 384 I N 2.910 123.581 120.570 0.169 0.000 2.474 384 I HA 0.438 4.610 4.170 0.003 0.000 0.294 384 I C -0.386 175.737 176.117 0.010 0.000 1.005 384 I CA -0.712 60.642 61.300 0.091 0.000 1.113 384 I CB 1.693 39.702 38.000 0.015 0.000 1.289 384 I HN 0.764 nan 8.210 nan 0.000 0.436 385 D N 4.270 124.486 120.400 -0.308 0.000 2.349 385 D HA 0.246 4.888 4.640 0.003 0.000 0.232 385 D C 0.877 177.008 176.300 -0.281 0.000 1.071 385 D CA -0.315 53.328 54.000 -0.595 0.000 0.832 385 D CB 1.396 41.334 40.800 -1.436 0.000 1.086 385 D HN 0.272 nan 8.370 nan 0.000 0.504 386 Q N 2.133 121.830 119.800 -0.172 0.000 2.046 386 Q HA -0.151 4.191 4.340 0.003 0.000 0.200 386 Q C 1.450 177.394 176.000 -0.093 0.000 0.975 386 Q CA 1.431 57.166 55.803 -0.114 0.000 0.836 386 Q CB -0.116 28.554 28.738 -0.113 0.000 0.896 386 Q HN 0.707 nan 8.270 nan 0.000 0.428 387 Q N 0.073 119.810 119.800 -0.106 0.000 2.230 387 Q HA -0.044 4.298 4.340 0.003 0.000 0.202 387 Q C 1.414 177.386 176.000 -0.047 0.000 0.963 387 Q CA 0.712 56.477 55.803 -0.063 0.000 0.866 387 Q CB 0.167 28.877 28.738 -0.048 0.000 0.931 387 Q HN 0.086 nan 8.270 nan 0.000 0.452 388 R N 0.400 120.844 120.500 -0.092 0.000 2.362 388 R HA 0.110 4.452 4.340 0.003 0.000 0.227 388 R C -0.425 175.849 176.300 -0.043 0.000 0.905 388 R CA -0.048 56.018 56.100 -0.057 0.000 1.067 388 R CB 0.275 30.538 30.300 -0.063 0.000 1.078 388 R HN 0.147 nan 8.270 nan 0.000 0.516 389 N N 0.803 119.486 118.700 -0.028 0.000 2.708 389 N HA -0.199 4.543 4.740 0.003 0.000 0.255 389 N C -1.173 174.316 175.510 -0.036 0.000 1.046 389 N CA 0.904 53.976 53.050 0.037 0.000 0.715 389 N CB -1.160 37.371 38.487 0.072 0.000 0.895 389 N HN 0.233 nan 8.380 nan 0.000 0.545 390 L N -0.140 121.018 121.223 -0.107 0.000 2.354 390 L HA 0.655 4.998 4.340 0.003 0.000 0.269 390 L C 0.327 177.186 176.870 -0.019 0.000 1.005 390 L CA -0.629 54.170 54.840 -0.068 0.000 0.819 390 L CB 2.201 44.180 42.059 -0.133 0.000 1.311 390 L HN 0.157 nan 8.230 nan 0.000 0.423 391 M N 3.255 122.889 119.600 0.056 0.000 2.326 391 M HA 0.572 5.054 4.480 0.003 0.000 0.306 391 M C -1.891 174.531 176.300 0.203 0.000 1.054 391 M CA -0.473 54.860 55.300 0.055 0.000 0.922 391 M CB 1.853 34.330 32.600 -0.205 0.000 1.632 391 M HN 0.463 nan 8.290 nan 0.000 0.436 392 L N 3.657 124.982 121.223 0.170 0.000 2.325 392 L HA 0.720 5.062 4.340 0.003 0.000 0.278 392 L C 0.082 177.049 176.870 0.162 0.000 1.023 392 L CA -0.706 54.196 54.840 0.103 0.000 0.811 392 L CB 1.931 43.920 42.059 -0.117 0.000 1.249 392 L HN 0.805 nan 8.230 nan 0.000 0.431 393 T N 0.503 115.193 114.554 0.226 0.000 2.916 393 T HA 0.769 5.121 4.350 0.003 0.000 0.292 393 T C -1.028 173.751 174.700 0.133 0.000 1.055 393 T CA -0.784 61.481 62.100 0.275 0.000 1.009 393 T CB 2.210 71.338 68.868 0.434 0.000 1.118 393 T HN 0.375 nan 8.240 nan 0.000 0.497 394 L N 2.089 123.367 121.223 0.091 0.000 2.470 394 L HA 0.597 4.939 4.340 0.003 0.000 0.268 394 L C -0.552 176.286 176.870 -0.054 0.000 0.964 394 L CA -0.354 54.487 54.840 0.002 0.000 0.839 394 L CB 2.093 44.150 42.059 -0.004 0.000 1.276 394 L HN 0.881 nan 8.230 nan 0.000 0.403 395 D N 1.987 122.342 120.400 -0.074 0.000 2.363 395 D HA 0.398 5.040 4.640 0.003 0.000 0.214 395 D C 1.100 177.338 176.300 -0.102 0.000 1.093 395 D CA 0.526 54.463 54.000 -0.104 0.000 0.837 395 D CB 0.755 41.498 40.800 -0.094 0.000 0.948 395 D HN 0.934 nan 8.370 nan 0.000 0.507 396 G N -0.756 107.985 108.800 -0.098 0.000 2.339 396 G HA2 -0.187 3.775 3.960 0.003 0.000 0.209 396 G HA3 -0.187 3.775 3.960 0.003 0.000 0.209 396 G C 1.098 175.953 174.900 -0.075 0.000 1.015 396 G CA 0.067 45.103 45.100 -0.107 0.000 0.635 396 G HN 0.746 nan 8.290 nan 0.000 0.499 397 G N -0.257 108.505 108.800 -0.062 0.000 2.659 397 G HA2 0.354 4.316 3.960 0.003 0.000 0.197 397 G HA3 0.354 4.316 3.960 0.003 0.000 0.197 397 G C 0.183 175.052 174.900 -0.052 0.000 1.099 397 G CA 0.621 45.696 45.100 -0.042 0.000 0.759 397 G HN 0.473 nan 8.290 nan 0.000 0.715 398 N N 0.420 119.081 118.700 -0.066 0.000 2.314 398 N HA 0.536 5.278 4.740 0.003 0.000 0.304 398 N C -1.338 174.121 175.510 -0.085 0.000 1.073 398 N CA -0.253 52.747 53.050 -0.083 0.000 0.822 398 N CB 3.015 41.461 38.487 -0.068 0.000 1.280 398 N HN -0.141 nan 8.380 nan 0.000 0.489 399 V N 2.317 122.160 119.914 -0.118 0.000 2.384 399 V HA 0.317 4.439 4.120 0.003 0.000 0.287 399 V C -0.166 175.876 176.094 -0.087 0.000 1.020 399 V CA -0.870 61.369 62.300 -0.102 0.000 0.850 399 V CB 1.120 32.849 31.823 -0.157 0.000 0.987 399 V HN 0.535 nan 8.190 nan 0.000 0.436 400 N N 3.453 122.129 118.700 -0.039 0.000 2.456 400 N HA 0.502 5.244 4.740 0.003 0.000 0.288 400 N C -0.809 174.652 175.510 -0.083 0.000 1.059 400 N CA -0.337 52.657 53.050 -0.093 0.000 0.946 400 N CB 2.498 40.953 38.487 -0.053 0.000 1.150 400 N HN 0.369 nan 8.380 nan 0.000 0.479 401 V N 3.074 122.883 119.914 -0.175 0.000 2.370 401 V HA 0.372 4.494 4.120 0.003 0.000 0.283 401 V C -0.889 175.101 176.094 -0.172 0.000 1.023 401 V CA -0.596 61.661 62.300 -0.071 0.000 0.857 401 V CB 0.062 31.898 31.823 0.021 0.000 0.985 401 V HN 0.505 nan 8.190 nan 0.000 0.443 402 Y N 1.696 122.011 120.300 0.025 0.000 2.446 402 Y HA 0.485 5.037 4.550 0.004 0.000 0.345 402 Y C 0.088 175.986 175.900 -0.003 0.000 0.984 402 Y CA -1.015 57.093 58.100 0.013 0.000 1.058 402 Y CB 1.689 40.146 38.460 -0.004 0.000 1.220 402 Y HN 0.665 nan 8.280 nan 0.000 0.455 403 D N 3.580 124.079 120.400 0.164 0.000 2.295 403 D HA 0.192 4.834 4.640 0.003 0.000 0.248 403 D C 0.124 176.458 176.300 0.058 0.000 1.154 403 D CA -0.217 53.835 54.000 0.087 0.000 0.857 403 D CB 0.645 41.487 40.800 0.071 0.000 1.117 403 D HN 0.583 nan 8.370 nan 0.000 0.468 404 I N 0.970 121.528 120.570 -0.020 0.000 3.762 404 I HA 0.197 4.369 4.170 0.003 0.000 0.333 404 I C 1.040 177.059 176.117 -0.163 0.000 1.566 404 I CA -0.470 60.776 61.300 -0.091 0.000 1.129 404 I CB 0.195 38.062 38.000 -0.222 0.000 1.218 404 I HN 0.208 nan 8.210 nan 0.000 0.456 405 S N 0.175 115.829 115.700 -0.077 0.000 2.447 405 S HA -0.078 4.394 4.470 0.003 0.000 0.233 405 S C 0.990 175.551 174.600 -0.065 0.000 1.006 405 S CA 0.442 58.604 58.200 -0.063 0.000 0.957 405 S CB -0.387 62.814 63.200 0.001 0.000 0.773 405 S HN 0.759 nan 8.310 nan 0.000 0.507 406 Q N 0.236 120.006 119.800 -0.049 0.000 2.416 406 Q HA 0.520 4.862 4.340 0.003 0.000 0.279 406 Q C -2.871 173.111 176.000 -0.030 0.000 1.101 406 Q CA -2.224 53.560 55.803 -0.032 0.000 0.830 406 Q CB 0.667 29.401 28.738 -0.007 0.000 1.402 406 Q HN -0.023 nan 8.270 nan 0.000 0.445 407 P HA -0.129 nan 4.420 nan 0.000 0.216 407 P C -0.173 177.127 177.300 -0.001 0.000 1.150 407 P CA 1.401 64.484 63.100 -0.029 0.000 0.837 407 P CB 0.291 31.964 31.700 -0.046 0.000 0.786 408 E N 0.471 120.675 120.200 0.007 0.000 2.152 408 E HA 0.164 4.516 4.350 0.003 0.000 0.285 408 E C -2.287 174.350 176.600 0.061 0.000 1.043 408 E CA -2.720 53.697 56.400 0.028 0.000 0.839 408 E CB 0.435 30.147 29.700 0.019 0.000 1.069 408 E HN 0.035 nan 8.360 nan 0.000 0.399 409 P HA 0.049 nan 4.420 nan 0.000 0.268 409 P C -1.215 176.204 177.300 0.198 0.000 1.205 409 P CA -0.093 63.073 63.100 0.110 0.000 0.771 409 P CB 0.535 32.222 31.700 -0.021 0.000 0.858 410 K N 3.025 123.564 120.400 0.231 0.000 2.323 410 K HA 0.411 4.733 4.320 0.003 0.000 0.259 410 K C -1.269 175.444 176.600 0.188 0.000 0.947 410 K CA -0.921 55.483 56.287 0.194 0.000 0.819 410 K CB 0.348 32.908 32.500 0.100 0.000 1.109 410 K HN 0.219 nan 8.250 nan 0.000 0.429 411 L N 6.284 127.551 121.223 0.072 0.000 2.418 411 L HA 0.204 4.546 4.340 0.003 0.000 0.274 411 L C 0.008 176.792 176.870 -0.143 0.000 1.135 411 L CA 0.602 55.283 54.840 -0.264 0.000 0.870 411 L CB 0.158 42.049 42.059 -0.280 0.000 1.154 411 L HN 0.892 nan 8.230 nan 0.000 0.462 412 L N 4.962 126.093 121.223 -0.153 0.000 2.316 412 L HA 0.283 4.625 4.340 0.003 0.000 0.207 412 L C 0.752 177.584 176.870 -0.064 0.000 1.070 412 L CA 0.135 54.941 54.840 -0.057 0.000 0.820 412 L CB -0.265 41.796 42.059 0.003 0.000 0.992 412 L HN 0.768 nan 8.230 nan 0.000 0.466 413 R N -1.611 118.826 120.500 -0.106 0.000 2.774 413 R HA 0.413 4.755 4.340 0.003 0.000 0.279 413 R C -1.551 174.682 176.300 -0.113 0.000 1.022 413 R CA -0.710 55.340 56.100 -0.082 0.000 0.855 413 R CB 1.124 31.404 30.300 -0.034 0.000 1.279 413 R HN -0.320 nan 8.270 nan 0.000 0.485 414 T N 1.762 116.262 114.554 -0.090 0.000 2.848 414 T HA 0.501 4.853 4.350 0.003 0.000 0.285 414 T C -0.242 174.407 174.700 -0.086 0.000 0.995 414 T CA -0.647 61.397 62.100 -0.095 0.000 0.970 414 T CB 1.060 69.878 68.868 -0.084 0.000 0.976 414 T HN 0.382 nan 8.240 nan 0.000 0.441 415 I N 3.244 123.743 120.570 -0.118 0.000 2.306 415 I HA 0.260 4.432 4.170 0.003 0.000 0.288 415 I C 0.583 176.604 176.117 -0.160 0.000 1.036 415 I CA -0.530 60.672 61.300 -0.162 0.000 1.221 415 I CB 0.742 38.566 38.000 -0.294 0.000 1.385 415 I HN 0.511 nan 8.210 nan 0.000 0.472 416 E N 4.458 124.597 120.200 -0.102 0.000 2.331 416 E HA 0.341 4.693 4.350 0.003 0.000 0.272 416 E C 0.869 177.428 176.600 -0.067 0.000 1.036 416 E CA -0.090 56.265 56.400 -0.076 0.000 0.864 416 E CB 1.142 30.814 29.700 -0.047 0.000 1.035 416 E HN 0.866 nan 8.360 nan 0.000 0.408 417 G N 2.180 110.950 108.800 -0.050 0.000 2.221 417 G HA2 -0.341 3.622 3.960 0.003 0.000 0.265 417 G HA3 -0.341 3.622 3.960 0.003 0.000 0.265 417 G C 0.803 175.718 174.900 0.025 0.000 1.041 417 G CA 0.336 45.428 45.100 -0.013 0.000 0.807 417 G HN 0.629 nan 8.290 nan 0.000 0.502 418 A N -1.344 121.449 122.820 -0.044 0.000 2.066 418 A HA 0.675 4.997 4.320 0.003 0.000 0.218 418 A C 1.517 179.274 177.584 0.289 0.000 1.157 418 A CA 2.126 54.148 52.037 -0.026 0.000 0.670 418 A CB 0.029 18.828 19.000 -0.336 0.000 0.804 418 A HN 2.380 nan 8.150 nan 0.000 0.453 419 A N -1.810 121.116 122.820 0.177 0.000 2.610 419 A HA 0.607 4.929 4.320 0.003 0.000 0.291 419 A C 0.076 177.718 177.584 0.096 0.000 1.086 419 A CA -0.105 52.051 52.037 0.198 0.000 0.677 419 A CB 0.249 19.303 19.000 0.090 0.000 1.278 419 A HN 0.088 nan 8.150 nan 0.000 0.414 420 E N -0.182 120.070 120.200 0.086 0.000 2.140 420 E HA 0.318 4.670 4.350 0.003 0.000 0.191 420 E C 0.530 177.133 176.600 0.005 0.000 0.973 420 E CA 1.002 57.429 56.400 0.045 0.000 0.829 420 E CB 0.371 30.110 29.700 0.066 0.000 0.781 420 E HN 0.853 nan 8.360 nan 0.000 0.466 421 A N 1.266 124.079 122.820 -0.013 0.000 3.158 421 A HA 0.298 4.620 4.320 0.003 0.000 0.302 421 A C -0.756 176.770 177.584 -0.097 0.000 1.162 421 A CA -0.428 51.575 52.037 -0.056 0.000 0.824 421 A CB 0.996 19.985 19.000 -0.017 0.000 1.322 421 A HN 0.003 nan 8.150 nan 0.000 0.510 422 S N 0.789 116.425 115.700 -0.108 0.000 2.501 422 S HA 0.733 5.205 4.470 0.003 0.000 0.301 422 S C 0.225 174.718 174.600 -0.177 0.000 1.096 422 S CA -0.479 57.643 58.200 -0.130 0.000 1.063 422 S CB 0.780 63.930 63.200 -0.083 0.000 1.042 422 S HN 0.576 nan 8.310 nan 0.000 0.494 423 L N 3.482 124.572 121.223 -0.221 0.000 3.122 423 L HA 0.464 4.806 4.340 0.003 0.000 0.274 423 L C 0.225 177.004 176.870 -0.151 0.000 1.222 423 L CA 0.007 54.694 54.840 -0.256 0.000 1.028 423 L CB 0.377 42.142 42.059 -0.490 0.000 1.386 423 L HN 0.614 nan 8.230 nan 0.000 0.578 424 Q N 0.943 120.681 119.800 -0.104 0.000 2.281 424 Q HA 0.471 4.813 4.340 0.003 0.000 0.263 424 Q C -2.047 173.939 176.000 -0.023 0.000 0.989 424 Q CA -0.158 55.618 55.803 -0.046 0.000 0.852 424 Q CB 3.629 32.336 28.738 -0.051 0.000 1.337 424 Q HN -0.066 nan 8.270 nan 0.000 0.418 425 V N 3.528 123.440 119.914 -0.004 0.000 2.823 425 V HA 0.643 4.765 4.120 0.003 0.000 0.312 425 V C -1.686 174.405 176.094 -0.005 0.000 1.072 425 V CA -0.144 62.146 62.300 -0.017 0.000 0.937 425 V CB 2.416 34.200 31.823 -0.067 0.000 1.013 425 V HN 0.917 nan 8.190 nan 0.000 0.430 426 Q N 3.996 123.805 119.800 0.014 0.000 2.345 426 Q HA 0.501 4.844 4.340 0.003 0.000 0.275 426 Q C -1.704 174.354 176.000 0.097 0.000 1.063 426 Q CA -0.470 55.377 55.803 0.074 0.000 0.819 426 Q CB 2.976 31.780 28.738 0.111 0.000 1.356 426 Q HN 0.695 nan 8.270 nan 0.000 0.418 427 F N 0.778 120.815 119.950 0.144 0.000 2.410 427 F HA 0.117 4.646 4.527 0.004 0.000 0.334 427 F C 1.052 177.011 175.800 0.265 0.000 1.134 427 F CA -0.237 57.879 58.000 0.193 0.000 1.227 427 F CB 0.573 39.631 39.000 0.096 0.000 1.194 427 F HN 0.446 nan 8.300 nan 0.000 0.571 428 H N 3.431 122.817 119.070 0.527 0.000 3.004 428 H HA 0.083 4.640 4.556 0.003 0.000 0.316 428 H C -2.230 173.237 175.328 0.231 0.000 1.014 428 H CA -1.353 54.926 56.048 0.385 0.000 1.454 428 H CB 0.795 30.790 29.762 0.387 0.000 1.472 428 H HN 0.203 nan 8.280 nan 0.000 0.571 429 P HA -0.072 nan 4.420 nan 0.000 0.268 429 P C 0.627 178.055 177.300 0.212 0.000 1.204 429 P CA 0.155 63.338 63.100 0.138 0.000 0.768 429 P CB 0.753 32.466 31.700 0.021 0.000 0.842 430 V N 0.232 120.219 119.914 0.123 0.000 3.562 430 V HA 0.266 4.388 4.120 0.003 0.000 0.270 430 V C 1.821 177.946 176.094 0.052 0.000 1.418 430 V CA 1.245 63.601 62.300 0.094 0.000 1.033 430 V CB -0.546 31.320 31.823 0.072 0.000 0.820 430 V HN 0.514 nan 8.190 nan 0.000 0.441 431 G N 1.430 110.251 108.800 0.035 0.000 2.421 431 G HA2 0.338 4.300 3.960 0.003 0.000 0.216 431 G HA3 0.338 4.300 3.960 0.003 0.000 0.216 431 G C 1.114 176.029 174.900 0.024 0.000 1.171 431 G CA 1.250 46.363 45.100 0.021 0.000 0.775 431 G HN 1.742 nan 8.290 nan 0.000 0.543 432 G N 0.000 108.817 108.800 0.029 0.000 5.446 432 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 432 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 432 G CA 0.000 45.115 45.100 0.025 0.000 0.502 432 G HN 0.000 nan 8.290 nan 0.000 0.925