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 2iuv_1_A DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.304 176.300 0.007 0.000 0.893 73 R CA 0.000 56.103 56.100 0.005 0.000 0.921 73 R CB 0.000 30.303 30.300 0.005 0.000 0.687 74 E N 1.812 122.016 120.200 0.008 0.000 2.249 74 E HA 0.654 5.003 4.350 -0.001 0.000 0.263 74 E C -0.835 175.773 176.600 0.014 0.000 0.950 74 E CA -1.207 55.200 56.400 0.011 0.000 0.827 74 E CB 2.767 32.472 29.700 0.009 0.000 1.220 74 E HN 0.195 nan 8.360 nan 0.000 0.411 75 V N 2.102 122.029 119.914 0.020 0.000 2.623 75 V HA 0.193 4.313 4.120 -0.001 0.000 0.304 75 V C -0.973 175.143 176.094 0.037 0.000 1.054 75 V CA -0.885 61.431 62.300 0.026 0.000 0.882 75 V CB 1.694 33.533 31.823 0.026 0.000 1.002 75 V HN 0.476 nan 8.190 nan 0.000 0.424 76 L N 5.680 126.925 121.223 0.038 0.000 2.319 76 L HA 0.695 5.035 4.340 -0.001 0.000 0.280 76 L C 0.468 177.382 176.870 0.074 0.000 1.099 76 L CA 0.871 55.742 54.840 0.051 0.000 0.828 76 L CB 1.100 43.183 42.059 0.041 0.000 1.150 76 L HN 0.940 nan 8.230 nan 0.000 0.442 77 T N 1.877 116.509 114.554 0.130 0.000 2.908 77 T HA 0.911 5.261 4.350 -0.001 0.000 0.290 77 T C 0.096 174.924 174.700 0.214 0.000 1.034 77 T CA -0.255 61.939 62.100 0.156 0.000 1.010 77 T CB 1.629 70.618 68.868 0.202 0.000 1.068 77 T HN 0.778 nan 8.240 nan 0.000 0.481 78 G N -0.999 107.846 108.800 0.075 0.000 2.971 78 G HA2 0.601 4.560 3.960 -0.001 0.000 0.235 78 G HA3 0.601 4.560 3.960 -0.001 0.000 0.235 78 G C 0.808 175.594 174.900 -0.190 0.000 1.351 78 G CA -0.566 44.573 45.100 0.065 0.000 1.039 78 G HN 1.948 nan 8.290 nan 0.000 0.563 79 G N -1.454 107.286 108.800 -0.099 0.000 2.143 79 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.248 79 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.248 79 G C 0.352 175.136 174.900 -0.193 0.000 0.991 79 G CA 0.521 45.536 45.100 -0.142 0.000 0.689 79 G HN 0.778 nan 8.290 nan 0.000 0.522 80 H N 0.353 119.442 119.070 0.032 0.000 2.547 80 H HA 0.557 5.112 4.556 -0.001 0.000 0.362 80 H C 0.502 175.847 175.328 0.030 0.000 1.181 80 H CA 0.587 56.650 56.048 0.025 0.000 1.376 80 H CB 1.415 31.189 29.762 0.020 0.000 1.488 80 H HN 0.255 nan 8.280 nan 0.000 0.583 81 S N 0.432 116.224 115.700 0.154 0.000 2.690 81 S HA 0.207 4.677 4.470 -0.001 0.000 0.291 81 S C 0.176 174.818 174.600 0.070 0.000 1.138 81 S CA -0.949 57.307 58.200 0.093 0.000 1.013 81 S CB 1.679 64.917 63.200 0.064 0.000 1.053 81 S HN 0.302 nan 8.310 nan 0.000 0.539 82 V N 2.921 122.860 119.914 0.043 0.000 2.617 82 V HA -0.017 4.102 4.120 -0.001 0.000 0.304 82 V C 1.550 177.637 176.094 -0.013 0.000 1.040 82 V CA 0.697 62.997 62.300 0.000 0.000 1.149 82 V CB 0.730 32.548 31.823 -0.007 0.000 0.914 82 V HN 1.128 nan 8.190 nan 0.000 0.487 83 S N 2.990 118.669 115.700 -0.035 0.000 2.496 83 S HA 0.253 4.722 4.470 -0.001 0.000 0.224 83 S C 0.739 175.314 174.600 -0.042 0.000 0.996 83 S CA 0.327 58.507 58.200 -0.033 0.000 0.927 83 S CB 0.132 63.306 63.200 -0.044 0.000 0.774 83 S HN 1.031 nan 8.310 nan 0.000 0.524 84 A N 2.764 125.550 122.820 -0.057 0.000 2.306 84 A HA 0.757 5.077 4.320 -0.001 0.000 0.330 84 A C -2.640 174.906 177.584 -0.062 0.000 1.146 84 A CA -2.234 49.765 52.037 -0.064 0.000 0.827 84 A CB 0.401 19.352 19.000 -0.082 0.000 1.178 84 A HN 0.263 nan 8.150 nan 0.000 0.490 85 P HA 0.066 nan 4.420 nan 0.000 0.269 85 P C 0.259 177.501 177.300 -0.097 0.000 1.215 85 P CA 0.041 63.102 63.100 -0.065 0.000 0.780 85 P CB 0.538 32.209 31.700 -0.047 0.000 0.898 86 Q N 1.080 120.784 119.800 -0.161 0.000 2.152 86 Q HA -0.237 4.103 4.340 -0.001 0.000 0.206 86 Q C 1.877 177.768 176.000 -0.181 0.000 0.985 86 Q CA 2.025 57.606 55.803 -0.369 0.000 0.863 86 Q CB -0.203 28.178 28.738 -0.595 0.000 0.904 86 Q HN 0.667 nan 8.270 nan 0.000 0.422 87 E N 0.164 120.340 120.200 -0.040 0.000 2.401 87 E HA -0.174 4.175 4.350 -0.001 0.000 0.199 87 E C 0.872 177.596 176.600 0.208 0.000 1.023 87 E CA 1.003 57.460 56.400 0.096 0.000 0.859 87 E CB -0.062 29.681 29.700 0.071 0.000 0.780 87 E HN 0.269 nan 8.360 nan 0.000 0.523 88 N N 0.411 119.163 118.700 0.087 0.000 2.353 88 N HA 0.080 4.819 4.740 -0.001 0.000 0.185 88 N C -0.264 175.330 175.510 0.139 0.000 1.098 88 N CA 0.143 53.196 53.050 0.005 0.000 0.872 88 N CB 0.359 38.762 38.487 -0.141 0.000 0.970 88 N HN 0.113 nan 8.380 nan 0.000 0.467 89 R N 0.740 121.339 120.500 0.165 0.000 2.404 89 R HA 0.507 4.846 4.340 -0.001 0.000 0.291 89 R C 0.077 176.415 176.300 0.064 0.000 1.025 89 R CA -0.427 55.695 56.100 0.036 0.000 0.991 89 R CB 1.366 31.642 30.300 -0.040 0.000 1.053 89 R HN 0.124 nan 8.270 nan 0.000 0.479 90 I N -1.549 118.911 120.570 -0.182 0.000 2.934 90 I HA 0.511 4.681 4.170 -0.001 0.000 0.306 90 I C -1.336 174.482 176.117 -0.499 0.000 1.110 90 I CA -1.304 59.863 61.300 -0.222 0.000 1.019 90 I CB 1.973 39.852 38.000 -0.201 0.000 1.227 90 I HN 0.420 nan 8.210 nan 0.000 0.434 91 Y N 3.004 123.311 120.300 0.012 0.000 2.332 91 Y HA 0.574 5.123 4.550 -0.001 0.000 0.326 91 Y C -0.521 175.385 175.900 0.011 0.000 0.978 91 Y CA -0.933 57.181 58.100 0.023 0.000 1.205 91 Y CB 2.098 40.557 38.460 -0.001 0.000 1.131 91 Y HN 0.273 nan 8.280 nan 0.000 0.462 92 V N 5.256 125.258 119.914 0.146 0.000 2.333 92 V HA 0.218 4.337 4.120 -0.001 0.000 0.274 92 V C -0.006 176.105 176.094 0.028 0.000 1.028 92 V CA -0.695 61.660 62.300 0.091 0.000 0.851 92 V CB 1.045 32.958 31.823 0.150 0.000 1.000 92 V HN 0.704 nan 8.190 nan 0.000 0.456 93 M N 4.948 124.534 119.600 -0.023 0.000 2.264 93 M HA 0.316 4.795 4.480 -0.001 0.000 0.340 93 M C -0.343 175.871 176.300 -0.144 0.000 1.420 93 M CA -0.120 55.125 55.300 -0.092 0.000 1.254 93 M CB 0.023 32.564 32.600 -0.099 0.000 1.575 93 M HN 0.564 nan 8.290 nan 0.000 0.452 94 D N 2.297 122.573 120.400 -0.207 0.000 2.380 94 D HA 0.172 4.812 4.640 -0.001 0.000 0.230 94 D C 0.842 177.042 176.300 -0.166 0.000 1.154 94 D CA 0.150 54.031 54.000 -0.197 0.000 0.859 94 D CB 1.041 41.654 40.800 -0.312 0.000 1.045 94 D HN 0.745 nan 8.370 nan 0.000 0.495 95 S N 2.173 117.791 115.700 -0.136 0.000 2.423 95 S HA -0.123 4.346 4.470 -0.001 0.000 0.231 95 S C 1.104 175.664 174.600 -0.066 0.000 1.014 95 S CA 0.424 58.553 58.200 -0.119 0.000 0.965 95 S CB -0.427 62.718 63.200 -0.092 0.000 0.785 95 S HN 0.509 nan 8.310 nan 0.000 0.495 96 V N 1.696 121.594 119.914 -0.026 0.000 5.830 96 V HA -0.234 3.885 4.120 -0.001 0.000 0.274 96 V C 0.771 176.883 176.094 0.030 0.000 0.632 96 V CA 0.973 63.287 62.300 0.023 0.000 0.594 96 V CB -2.977 28.867 31.823 0.036 0.000 0.249 96 V HN 0.615 nan 8.190 nan 0.000 0.697 97 F N 0.686 120.571 119.950 -0.108 0.000 2.202 97 F HA -0.181 4.346 4.527 -0.001 0.000 0.301 97 F C 2.069 177.788 175.800 -0.134 0.000 1.082 97 F CA 2.366 60.292 58.000 -0.123 0.000 1.313 97 F CB 0.083 39.011 39.000 -0.121 0.000 1.024 97 F HN 0.347 nan 8.300 nan 0.000 0.495 98 M N -1.054 118.495 119.600 -0.084 0.000 2.374 98 M HA -0.123 4.357 4.480 -0.001 0.000 0.264 98 M C 0.079 175.909 176.300 -0.784 0.000 1.067 98 M CA 1.445 56.532 55.300 -0.355 0.000 1.103 98 M CB -0.824 31.614 32.600 -0.271 0.000 1.402 98 M HN 0.124 nan 8.290 nan 0.000 0.444 99 H N -0.514 118.514 119.070 -0.069 0.000 2.597 99 H HA 0.176 4.731 4.556 -0.001 0.000 0.225 99 H C 0.599 175.892 175.328 -0.058 0.000 1.422 99 H CA -0.413 55.605 56.048 -0.051 0.000 1.335 99 H CB 0.283 30.035 29.762 -0.017 0.000 1.783 99 H HN 0.084 nan 8.280 nan 0.000 0.513 100 L N 2.020 123.196 121.223 -0.078 0.000 2.353 100 L HA -0.081 4.259 4.340 -0.001 0.000 0.220 100 L C 2.186 179.039 176.870 -0.028 0.000 1.133 100 L CA 1.756 56.507 54.840 -0.148 0.000 0.798 100 L CB -0.329 41.523 42.059 -0.345 0.000 0.922 100 L HN 0.426 nan 8.230 nan 0.000 0.445 101 T N -4.396 110.253 114.554 0.158 0.000 3.160 101 T HA -0.048 4.301 4.350 -0.001 0.000 0.257 101 T C 1.175 175.940 174.700 0.109 0.000 1.147 101 T CA 0.576 62.807 62.100 0.218 0.000 1.064 101 T CB -0.262 68.727 68.868 0.201 0.000 0.949 101 T HN 0.476 nan 8.240 nan 0.000 0.526 102 E N 1.902 122.143 120.200 0.068 0.000 3.157 102 E HA 0.215 4.565 4.350 -0.001 0.000 0.203 102 E C -0.084 176.522 176.600 0.010 0.000 0.982 102 E CA -0.354 56.075 56.400 0.048 0.000 1.217 102 E CB 0.498 30.232 29.700 0.058 0.000 1.123 102 E HN 0.625 nan 8.360 nan 0.000 0.457 103 S N 1.268 116.945 115.700 -0.038 0.000 2.569 103 S HA 0.237 4.706 4.470 -0.001 0.000 0.274 103 S C 0.229 174.776 174.600 -0.089 0.000 1.353 103 S CA -0.419 57.728 58.200 -0.088 0.000 1.023 103 S CB 1.074 64.189 63.200 -0.143 0.000 0.876 103 S HN 0.388 nan 8.310 nan 0.000 0.540 104 R N -0.395 120.018 120.500 -0.145 0.000 2.712 104 R HA 0.483 4.823 4.340 -0.001 0.000 0.272 104 R C -2.227 173.933 176.300 -0.232 0.000 1.032 104 R CA -0.901 55.106 56.100 -0.154 0.000 0.874 104 R CB 0.443 30.698 30.300 -0.075 0.000 1.256 104 R HN 0.493 nan 8.270 nan 0.000 0.468 105 V N 2.518 122.336 119.914 -0.160 0.000 2.407 105 V HA 0.354 4.473 4.120 -0.001 0.000 0.278 105 V C -0.299 175.804 176.094 0.015 0.000 1.037 105 V CA -0.663 61.582 62.300 -0.091 0.000 0.900 105 V CB 0.930 32.736 31.823 -0.028 0.000 0.983 105 V HN 0.567 nan 8.190 nan 0.000 0.459 106 H N 3.144 122.269 119.070 0.092 0.000 2.488 106 H HA 0.518 5.074 4.556 -0.001 0.000 0.322 106 H C -0.416 174.875 175.328 -0.061 0.000 1.078 106 H CA -0.686 55.413 56.048 0.085 0.000 1.260 106 H CB 1.810 31.791 29.762 0.365 0.000 1.425 106 H HN 0.398 nan 8.280 nan 0.000 0.471 107 V N 5.405 125.157 119.914 -0.270 0.000 2.394 107 V HA 0.242 4.361 4.120 -0.001 0.000 0.282 107 V C -0.477 175.274 176.094 -0.572 0.000 1.031 107 V CA -0.569 61.483 62.300 -0.414 0.000 0.881 107 V CB 0.241 31.830 31.823 -0.391 0.000 0.982 107 V HN 0.612 nan 8.190 nan 0.000 0.451 108 Y N 1.407 121.518 120.300 -0.315 0.000 2.570 108 Y HA 0.458 5.007 4.550 -0.001 0.000 0.345 108 Y C 0.073 175.878 175.900 -0.159 0.000 1.014 108 Y CA -0.902 57.085 58.100 -0.189 0.000 1.063 108 Y CB 1.869 40.284 38.460 -0.074 0.000 1.272 108 Y HN 0.556 nan 8.280 nan 0.000 0.477 109 D N 1.306 121.750 120.400 0.073 0.000 2.359 109 D HA 0.019 4.659 4.640 -0.001 0.000 0.230 109 D C 0.316 176.634 176.300 0.030 0.000 1.118 109 D CA -0.282 53.715 54.000 -0.006 0.000 0.844 109 D CB 0.650 41.412 40.800 -0.062 0.000 1.059 109 D HN 0.604 nan 8.370 nan 0.000 0.493 110 Y N 1.896 122.218 120.300 0.038 0.000 2.509 110 Y HA -0.078 4.472 4.550 -0.001 0.000 0.293 110 Y C 1.942 177.863 175.900 0.036 0.000 1.133 110 Y CA 1.337 59.453 58.100 0.027 0.000 1.283 110 Y CB -0.752 37.734 38.460 0.045 0.000 1.001 110 Y HN 0.295 nan 8.280 nan 0.000 0.555 111 T N -1.590 112.663 114.554 -0.501 0.000 3.023 111 T HA -0.068 4.281 4.350 -0.001 0.000 0.266 111 T C 1.031 175.658 174.700 -0.122 0.000 1.093 111 T CA 1.090 62.977 62.100 -0.355 0.000 1.129 111 T CB -0.445 68.168 68.868 -0.425 0.000 0.899 111 T HN 0.632 nan 8.240 nan 0.000 0.491 112 N N -0.382 118.271 118.700 -0.080 0.000 2.036 112 N HA 0.228 4.968 4.740 -0.001 0.000 0.228 112 N C 1.273 176.792 175.510 0.015 0.000 1.368 112 N CA 0.340 53.373 53.050 -0.028 0.000 0.846 112 N CB -0.068 38.397 38.487 -0.036 0.000 1.145 112 N HN 0.524 nan 8.380 nan 0.000 0.502 113 G N 0.889 109.717 108.800 0.046 0.000 2.143 113 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.248 113 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.248 113 G C -0.229 174.820 174.900 0.248 0.000 0.991 113 G CA 0.489 45.655 45.100 0.110 0.000 0.689 113 G HN 0.646 nan 8.290 nan 0.000 0.522 114 K N -0.099 120.404 120.400 0.172 0.000 2.322 114 K HA 0.449 4.769 4.320 -0.001 0.000 0.283 114 K C 0.000 176.658 176.600 0.095 0.000 1.042 114 K CA -0.868 55.499 56.287 0.133 0.000 0.958 114 K CB 0.154 32.671 32.500 0.029 0.000 0.984 114 K HN 0.079 nan 8.250 nan 0.000 0.473 115 F N 5.793 125.621 119.950 -0.204 0.000 2.504 115 F HA 0.090 4.617 4.527 -0.000 0.000 0.369 115 F C 0.407 175.988 175.800 -0.365 0.000 1.082 115 F CA 0.026 57.636 58.000 -0.650 0.000 1.216 115 F CB 0.441 39.107 39.000 -0.557 0.000 1.108 115 F HN 0.531 nan 8.300 nan 0.000 0.554 116 L N 5.036 125.737 121.223 -0.870 0.000 2.575 116 L HA 0.479 4.819 4.340 -0.001 0.000 0.228 116 L C 1.013 177.552 176.870 -0.551 0.000 1.075 116 L CA 0.388 54.918 54.840 -0.517 0.000 0.867 116 L CB -0.256 41.584 42.059 -0.366 0.000 1.097 116 L HN 0.862 nan 8.230 nan 0.000 0.485 117 G N 0.484 108.660 108.800 -1.041 0.000 2.343 117 G HA2 0.401 4.360 3.960 -0.001 0.000 0.289 117 G HA3 0.401 4.360 3.960 -0.001 0.000 0.289 117 G C -1.675 172.916 174.900 -0.514 0.000 1.295 117 G CA -0.259 44.514 45.100 -0.547 0.000 0.869 117 G HN -0.037 nan 8.290 nan 0.000 0.522 118 M N -1.915 117.625 119.600 -0.098 0.000 2.682 118 M HA 0.829 5.309 4.480 -0.001 0.000 0.272 118 M C -1.533 174.757 176.300 -0.017 0.000 1.232 118 M CA -0.979 54.343 55.300 0.036 0.000 0.849 118 M CB 1.890 34.664 32.600 0.290 0.000 1.695 118 M HN 0.841 nan 8.290 nan 0.000 0.481 119 V N 2.101 121.945 119.914 -0.117 0.000 2.483 119 V HA 0.683 4.803 4.120 -0.001 0.000 0.297 119 V C -2.366 173.550 176.094 -0.296 0.000 1.027 119 V CA -1.251 60.807 62.300 -0.404 0.000 0.855 119 V CB 1.944 33.336 31.823 -0.718 0.000 0.995 119 V HN 0.817 nan 8.190 nan 0.000 0.424 120 P HA 0.220 nan 4.420 nan 0.000 0.275 120 P C 0.176 177.443 177.300 -0.056 0.000 1.227 120 P CA 0.072 63.149 63.100 -0.038 0.000 0.781 120 P CB 1.056 32.816 31.700 0.099 0.000 0.906 121 T N -1.042 113.485 114.554 -0.045 0.000 3.460 121 T HA 0.536 4.885 4.350 -0.001 0.000 0.304 121 T C 0.700 175.351 174.700 -0.082 0.000 0.991 121 T CA 0.280 62.345 62.100 -0.057 0.000 0.975 121 T CB -0.470 68.336 68.868 -0.102 0.000 1.196 121 T HN 0.608 nan 8.240 nan 0.000 0.490 122 A N 1.884 124.679 122.820 -0.042 0.000 5.578 122 A HA -0.171 4.148 4.320 -0.001 0.000 0.312 122 A C -0.019 177.556 177.584 -0.014 0.000 1.861 122 A CA 0.840 52.844 52.037 -0.056 0.000 0.719 122 A CB -1.731 17.080 19.000 -0.315 0.000 1.323 122 A HN 1.138 nan 8.150 nan 0.000 0.387 123 F N 2.355 122.215 119.950 -0.150 0.000 2.444 123 F HA 0.479 5.006 4.527 -0.001 0.000 0.360 123 F C 0.987 176.752 175.800 -0.058 0.000 1.106 123 F CA 0.603 58.557 58.000 -0.078 0.000 1.170 123 F CB -0.162 38.813 39.000 -0.042 0.000 1.113 123 F HN 1.006 nan 8.300 nan 0.000 0.521 124 N N 3.668 121.987 118.700 -0.634 0.000 2.696 124 N HA -0.181 4.558 4.740 -0.001 0.000 0.256 124 N C -0.172 175.243 175.510 -0.158 0.000 1.031 124 N CA 0.738 53.492 53.050 -0.494 0.000 0.730 124 N CB -0.947 37.125 38.487 -0.692 0.000 0.894 124 N HN 0.992 nan 8.380 nan 0.000 0.544 125 G N 0.741 109.452 108.800 -0.149 0.000 2.544 125 G HA2 0.280 4.240 3.960 -0.001 0.000 0.242 125 G HA3 0.280 4.240 3.960 -0.001 0.000 0.242 125 G C -0.435 174.413 174.900 -0.088 0.000 1.247 125 G CA -0.244 44.806 45.100 -0.082 0.000 0.840 125 G HN 0.607 nan 8.290 nan 0.000 0.578 126 H N -0.987 117.961 119.070 -0.202 0.000 2.731 126 H HA 0.641 5.197 4.556 -0.001 0.000 0.368 126 H C -0.937 174.350 175.328 -0.069 0.000 1.168 126 H CA -0.638 55.319 56.048 -0.153 0.000 1.181 126 H CB 2.598 32.205 29.762 -0.258 0.000 1.743 126 H HN 0.416 nan 8.280 nan 0.000 0.547 127 V N 1.802 121.864 119.914 0.248 0.000 3.012 127 V HA 0.330 4.450 4.120 -0.001 0.000 0.307 127 V C -1.588 174.689 176.094 0.305 0.000 1.166 127 V CA -0.416 62.049 62.300 0.274 0.000 0.974 127 V CB 2.454 34.311 31.823 0.057 0.000 1.040 127 V HN 0.994 nan 8.190 nan 0.000 0.428 128 Q N 3.542 123.459 119.800 0.196 0.000 2.534 128 Q HA 0.782 5.122 4.340 -0.001 0.000 0.290 128 Q C -2.180 173.685 176.000 -0.226 0.000 0.991 128 Q CA -0.926 54.857 55.803 -0.034 0.000 0.783 128 Q CB 2.423 31.108 28.738 -0.088 0.000 1.470 128 Q HN 0.478 nan 8.270 nan 0.000 0.406 129 V N 1.838 121.542 119.914 -0.349 0.000 2.483 129 V HA 0.390 4.510 4.120 -0.001 0.000 0.295 129 V C 0.173 175.986 176.094 -0.468 0.000 1.035 129 V CA -0.432 61.550 62.300 -0.529 0.000 0.896 129 V CB 1.581 33.007 31.823 -0.662 0.000 0.986 129 V HN 0.916 nan 8.190 nan 0.000 0.447 130 S N 3.553 118.861 115.700 -0.653 0.000 2.563 130 S HA 0.023 4.492 4.470 -0.001 0.000 0.284 130 S C 0.999 175.471 174.600 -0.214 0.000 1.331 130 S CA -0.223 57.696 58.200 -0.468 0.000 1.047 130 S CB 0.244 63.154 63.200 -0.484 0.000 0.859 130 S HN 0.698 nan 8.310 nan 0.000 0.514 131 N N 2.283 120.933 118.700 -0.084 0.000 2.205 131 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 131 N C 1.138 176.630 175.510 -0.029 0.000 1.015 131 N CA 1.631 54.656 53.050 -0.042 0.000 0.862 131 N CB -0.583 37.903 38.487 -0.002 0.000 0.986 131 N HN 0.942 nan 8.380 nan 0.000 0.429 132 D N -1.174 119.209 120.400 -0.028 0.000 2.355 132 D HA 0.076 4.716 4.640 -0.001 0.000 0.218 132 D C 1.223 177.538 176.300 0.025 0.000 1.004 132 D CA 0.784 54.785 54.000 0.002 0.000 0.880 132 D CB -0.465 40.339 40.800 0.006 0.000 0.911 132 D HN 0.228 nan 8.370 nan 0.000 0.528 133 G N 0.520 109.310 108.800 -0.016 0.000 2.159 133 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.256 133 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.256 133 G C 1.065 176.051 174.900 0.144 0.000 0.977 133 G CA 0.528 45.681 45.100 0.089 0.000 0.652 133 G HN 0.466 nan 8.290 nan 0.000 0.531 134 K N -0.754 119.658 120.400 0.020 0.000 2.284 134 K HA 0.130 4.449 4.320 -0.001 0.000 0.198 134 K C 0.797 177.394 176.600 -0.005 0.000 1.048 134 K CA 0.637 56.944 56.287 0.033 0.000 0.987 134 K CB 0.145 32.654 32.500 0.016 0.000 0.800 134 K HN 0.182 nan 8.250 nan 0.000 0.486 135 K N 0.773 121.098 120.400 -0.125 0.000 2.443 135 K HA 0.447 4.767 4.320 -0.001 0.000 0.251 135 K C -0.579 175.812 176.600 -0.348 0.000 0.972 135 K CA -0.608 55.580 56.287 -0.164 0.000 0.833 135 K CB 2.170 34.579 32.500 -0.152 0.000 1.317 135 K HN -0.093 nan 8.250 nan 0.000 0.441 136 I N 1.977 122.438 120.570 -0.183 0.000 2.377 136 I HA 0.336 4.506 4.170 -0.001 0.000 0.293 136 I C -0.633 175.485 176.117 0.001 0.000 0.987 136 I CA -0.875 60.293 61.300 -0.220 0.000 1.185 136 I CB 0.895 38.830 38.000 -0.108 0.000 1.341 136 I HN 0.368 nan 8.210 nan 0.000 0.455 137 Y N 3.769 124.120 120.300 0.086 0.000 2.341 137 Y HA 0.469 5.018 4.550 -0.001 0.000 0.337 137 Y C 0.672 176.782 175.900 0.350 0.000 1.014 137 Y CA -0.951 57.288 58.100 0.231 0.000 1.111 137 Y CB 2.029 40.576 38.460 0.144 0.000 1.194 137 Y HN 0.503 nan 8.280 nan 0.000 0.462 138 T N 1.188 116.048 114.554 0.509 0.000 2.924 138 T HA 0.683 5.032 4.350 -0.001 0.000 0.291 138 T C -0.778 173.986 174.700 0.107 0.000 1.045 138 T CA -1.011 61.255 62.100 0.277 0.000 1.015 138 T CB 2.191 71.132 68.868 0.121 0.000 1.103 138 T HN 0.700 nan 8.240 nan 0.000 0.496 139 M N 2.060 121.491 119.600 -0.282 0.000 2.327 139 M HA 0.622 5.102 4.480 -0.001 0.000 0.298 139 M C -1.068 175.116 176.300 -0.193 0.000 1.065 139 M CA -0.122 54.950 55.300 -0.379 0.000 0.916 139 M CB 1.990 33.997 32.600 -0.987 0.000 1.630 139 M HN 1.058 nan 8.290 nan 0.000 0.442 140 T N 1.500 115.990 114.554 -0.107 0.000 2.711 140 T HA 0.598 4.947 4.350 -0.001 0.000 0.302 140 T C -1.587 173.042 174.700 -0.117 0.000 1.373 140 T CA -0.353 61.676 62.100 -0.117 0.000 1.000 140 T CB 2.117 70.870 68.868 -0.191 0.000 1.483 140 T HN 0.692 nan 8.240 nan 0.000 0.499 141 T N 2.011 116.482 114.554 -0.139 0.000 2.848 141 T HA 0.704 5.054 4.350 -0.001 0.000 0.285 141 T C -1.612 172.929 174.700 -0.265 0.000 0.995 141 T CA -0.241 61.791 62.100 -0.113 0.000 0.970 141 T CB 0.626 69.522 68.868 0.046 0.000 0.976 141 T HN 0.440 nan 8.240 nan 0.000 0.441 142 Y N 1.450 121.710 120.300 -0.067 0.000 2.509 142 Y HA 0.552 5.101 4.550 -0.001 0.000 0.341 142 Y C 0.833 176.583 175.900 -0.249 0.000 1.038 142 Y CA -1.026 57.041 58.100 -0.055 0.000 1.089 142 Y CB 1.571 40.012 38.460 -0.032 0.000 1.241 142 Y HN 0.575 nan 8.280 nan 0.000 0.468 143 H N 0.279 119.432 119.070 0.139 0.000 2.821 143 H HA 0.204 4.759 4.556 -0.001 0.000 0.373 143 H C 0.002 175.363 175.328 0.055 0.000 1.165 143 H CA -0.639 55.444 56.048 0.059 0.000 1.154 143 H CB 2.190 31.948 29.762 -0.007 0.000 1.765 143 H HN 0.804 nan 8.280 nan 0.000 0.549 144 E N 0.775 121.060 120.200 0.142 0.000 2.130 144 E HA -0.155 4.194 4.350 -0.001 0.000 0.196 144 E C 0.538 177.178 176.600 0.066 0.000 0.998 144 E CA 1.096 57.539 56.400 0.071 0.000 0.806 144 E CB 0.323 30.050 29.700 0.044 0.000 0.738 144 E HN 0.214 nan 8.360 nan 0.000 0.459 145 R N -0.425 120.120 120.500 0.075 0.000 2.690 145 R HA 0.269 4.609 4.340 -0.001 0.000 0.419 145 R C 0.704 177.023 176.300 0.032 0.000 1.090 145 R CA -0.135 55.990 56.100 0.042 0.000 1.064 145 R CB 0.046 30.356 30.300 0.016 0.000 1.391 145 R HN 0.210 nan 8.270 nan 0.000 0.586 146 I N -0.742 119.876 120.570 0.079 0.000 4.701 146 I HA -0.481 3.689 4.170 -0.001 0.000 0.046 146 I C 1.393 177.441 176.117 -0.115 0.000 0.626 146 I CA 2.533 63.861 61.300 0.048 0.000 0.723 146 I CB -1.446 36.575 38.000 0.037 0.000 0.675 146 I HN 0.260 nan 8.210 nan 0.000 0.157 147 T N 0.317 114.792 114.554 -0.132 0.000 3.086 147 T HA 0.360 4.709 4.350 -0.001 0.000 0.250 147 T C 0.380 174.951 174.700 -0.214 0.000 1.074 147 T CA 0.266 62.237 62.100 -0.216 0.000 0.988 147 T CB -0.067 68.722 68.868 -0.132 0.000 0.988 147 T HN 0.749 nan 8.240 nan 0.000 0.530 148 R N -0.793 119.616 120.500 -0.152 0.000 2.766 148 R HA 0.685 5.025 4.340 -0.001 0.000 0.270 148 R C -0.065 176.226 176.300 -0.015 0.000 1.035 148 R CA -0.608 55.433 56.100 -0.099 0.000 0.911 148 R CB 0.470 30.737 30.300 -0.056 0.000 1.243 148 R HN 0.362 nan 8.270 nan 0.000 0.460 149 G N 0.904 109.717 108.800 0.022 0.000 2.710 149 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.668 149 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.668 149 G C -1.228 173.753 174.900 0.134 0.000 1.320 149 G CA -0.178 44.961 45.100 0.065 0.000 0.860 149 G HN 0.821 nan 8.290 nan 0.000 0.538 150 K N 0.075 120.529 120.400 0.090 0.000 2.401 150 K HA 0.377 4.697 4.320 -0.001 0.000 0.278 150 K C 0.968 177.589 176.600 0.036 0.000 1.018 150 K CA -0.208 56.119 56.287 0.067 0.000 0.981 150 K CB 0.392 32.905 32.500 0.021 0.000 0.933 150 K HN 0.685 nan 8.250 nan 0.000 0.477 151 R N 2.178 122.653 120.500 -0.040 0.000 2.438 151 R HA 0.126 4.465 4.340 -0.001 0.000 0.287 151 R C -1.087 175.099 176.300 -0.190 0.000 1.077 151 R CA -0.055 55.835 56.100 -0.350 0.000 1.034 151 R CB 0.767 30.913 30.300 -0.257 0.000 0.993 151 R HN 0.570 nan 8.270 nan 0.000 0.459 152 S N 3.400 118.989 115.700 -0.185 0.000 2.774 152 S HA 0.192 4.662 4.470 -0.001 0.000 0.297 152 S C -1.585 173.014 174.600 -0.001 0.000 1.143 152 S CA -0.905 57.269 58.200 -0.044 0.000 1.090 152 S CB 1.380 64.593 63.200 0.022 0.000 1.019 152 S HN 0.567 nan 8.310 nan 0.000 0.482 153 D N 2.638 123.023 120.400 -0.025 0.000 2.264 153 D HA 0.521 5.161 4.640 -0.001 0.000 0.250 153 D C 0.057 176.380 176.300 0.040 0.000 1.113 153 D CA -0.119 53.878 54.000 -0.005 0.000 0.871 153 D CB 1.502 42.279 40.800 -0.038 0.000 1.167 153 D HN 0.376 nan 8.370 nan 0.000 0.447 154 V N -0.736 119.226 119.914 0.080 0.000 3.114 154 V HA 0.676 4.796 4.120 -0.001 0.000 0.308 154 V C -0.616 175.553 176.094 0.125 0.000 1.168 154 V CA -0.914 61.465 62.300 0.132 0.000 1.015 154 V CB 1.895 33.858 31.823 0.234 0.000 1.050 154 V HN 0.190 nan 8.190 nan 0.000 0.433 155 V N 2.083 122.097 119.914 0.165 0.000 2.472 155 V HA 0.562 4.682 4.120 -0.001 0.000 0.290 155 V C -0.019 176.249 176.094 0.290 0.000 1.037 155 V CA -0.263 62.166 62.300 0.215 0.000 0.908 155 V CB 1.507 33.464 31.823 0.223 0.000 0.985 155 V HN 1.051 nan 8.190 nan 0.000 0.454 156 E N 2.636 123.075 120.200 0.397 0.000 2.212 156 E HA 0.592 4.941 4.350 -0.001 0.000 0.268 156 E C -1.505 175.418 176.600 0.539 0.000 0.902 156 E CA -0.725 55.987 56.400 0.520 0.000 0.779 156 E CB 2.657 32.841 29.700 0.807 0.000 1.172 156 E HN 0.401 nan 8.360 nan 0.000 0.409 157 V N 2.706 122.816 119.914 0.327 0.000 2.370 157 V HA 0.331 4.450 4.120 -0.001 0.000 0.283 157 V C -1.018 175.160 176.094 0.141 0.000 1.023 157 V CA -0.710 61.784 62.300 0.323 0.000 0.857 157 V CB 0.314 32.239 31.823 0.170 0.000 0.985 157 V HN 0.592 nan 8.190 nan 0.000 0.443 158 W N 1.801 123.151 121.300 0.084 0.000 2.689 158 W HA 0.486 5.146 4.660 -0.001 0.000 0.340 158 W C -0.059 176.468 176.519 0.013 0.000 1.060 158 W CA -0.931 56.447 57.345 0.054 0.000 1.218 158 W CB 1.140 30.667 29.460 0.113 0.000 1.410 158 W HN 0.566 nan 8.180 nan 0.000 0.528 159 D N 1.038 121.558 120.400 0.200 0.000 2.390 159 D HA 0.343 4.983 4.640 -0.001 0.000 0.249 159 D C 1.041 177.452 176.300 0.185 0.000 1.144 159 D CA 0.410 54.492 54.000 0.137 0.000 0.880 159 D CB 1.534 42.384 40.800 0.083 0.000 1.182 159 D HN 0.423 nan 8.370 nan 0.000 0.451 160 A N 3.669 126.574 122.820 0.141 0.000 1.969 160 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 160 A C 1.626 179.323 177.584 0.189 0.000 1.169 160 A CA 1.158 53.303 52.037 0.181 0.000 0.635 160 A CB -0.116 19.013 19.000 0.215 0.000 0.810 160 A HN 0.656 nan 8.150 nan 0.000 0.445 161 D N -0.739 119.744 120.400 0.137 0.000 2.240 161 D HA 0.026 4.665 4.640 -0.001 0.000 0.206 161 D C 1.712 178.072 176.300 0.101 0.000 0.963 161 D CA 0.933 54.994 54.000 0.102 0.000 0.863 161 D CB -0.076 40.764 40.800 0.068 0.000 0.973 161 D HN 0.431 nan 8.370 nan 0.000 0.501 162 K N 0.205 120.673 120.400 0.113 0.000 2.356 162 K HA 0.211 4.530 4.320 -0.001 0.000 0.195 162 K C 0.361 177.063 176.600 0.170 0.000 1.037 162 K CA -0.066 56.290 56.287 0.116 0.000 1.014 162 K CB 0.753 33.306 32.500 0.088 0.000 0.815 162 K HN -0.026 nan 8.250 nan 0.000 0.507 163 L N 2.504 123.862 121.223 0.225 0.000 3.660 163 L HA -0.226 4.113 4.340 -0.001 0.000 0.440 163 L C -0.387 176.800 176.870 0.528 0.000 1.262 163 L CA 0.494 55.541 54.840 0.345 0.000 0.837 163 L CB -2.288 39.904 42.059 0.222 0.000 1.689 163 L HN 0.314 nan 8.230 nan 0.000 0.890 164 T N -3.204 111.601 114.554 0.418 0.000 2.912 164 T HA 0.595 4.945 4.350 -0.001 0.000 0.288 164 T C -0.435 174.125 174.700 -0.233 0.000 1.030 164 T CA -0.796 61.414 62.100 0.183 0.000 1.020 164 T CB 2.319 71.223 68.868 0.060 0.000 1.056 164 T HN 0.142 nan 8.240 nan 0.000 0.480 165 F N 1.584 120.930 119.950 -1.008 0.000 2.495 165 F HA 0.336 4.862 4.527 -0.001 0.000 0.365 165 F C 1.030 176.495 175.800 -0.559 0.000 1.090 165 F CA -0.232 56.970 58.000 -1.331 0.000 1.235 165 F CB 0.664 38.970 39.000 -1.157 0.000 1.119 165 F HN 0.837 nan 8.300 nan 0.000 0.562 166 E N 3.020 122.410 120.200 -1.351 0.000 2.288 166 E HA 0.138 4.488 4.350 -0.001 0.000 0.200 166 E C -0.405 175.507 176.600 -1.146 0.000 0.880 166 E CA -0.127 55.713 56.400 -0.934 0.000 0.971 166 E CB 0.598 30.032 29.700 -0.442 0.000 0.954 166 E HN 0.459 nan 8.360 nan 0.000 0.489 167 K N 1.043 120.721 120.400 -1.203 0.000 2.542 167 K HA 0.202 4.522 4.320 -0.001 0.000 0.259 167 K C -1.820 174.696 176.600 -0.140 0.000 0.932 167 K CA -0.382 55.591 56.287 -0.524 0.000 0.820 167 K CB 2.442 34.811 32.500 -0.218 0.000 1.345 167 K HN -0.099 nan 8.250 nan 0.000 0.432 168 E N 4.619 124.938 120.200 0.198 0.000 2.179 168 E HA 0.374 4.723 4.350 -0.001 0.000 0.275 168 E C -1.104 175.588 176.600 0.153 0.000 0.945 168 E CA -0.669 55.905 56.400 0.290 0.000 0.792 168 E CB 1.030 30.921 29.700 0.318 0.000 1.125 168 E HN 0.457 nan 8.360 nan 0.000 0.397 169 I N 3.236 123.896 120.570 0.151 0.000 2.389 169 I HA 0.187 4.357 4.170 -0.001 0.000 0.288 169 I C -0.305 175.880 176.117 0.114 0.000 0.999 169 I CA -0.718 60.651 61.300 0.115 0.000 1.129 169 I CB 1.971 40.035 38.000 0.108 0.000 1.288 169 I HN 0.409 nan 8.210 nan 0.000 0.444 170 S N 7.036 122.787 115.700 0.085 0.000 2.528 170 S HA 0.508 4.978 4.470 -0.001 0.000 0.277 170 S C -0.108 174.500 174.600 0.014 0.000 1.297 170 S CA -0.445 57.783 58.200 0.047 0.000 1.052 170 S CB 0.534 63.747 63.200 0.022 0.000 0.917 170 S HN 0.326 nan 8.310 nan 0.000 0.492 171 L N 4.047 125.242 121.223 -0.046 0.000 2.322 171 L HA 0.570 4.910 4.340 -0.001 0.000 0.269 171 L C -2.083 174.623 176.870 -0.274 0.000 1.012 171 L CA -2.607 52.110 54.840 -0.204 0.000 0.815 171 L CB 1.002 43.006 42.059 -0.092 0.000 1.295 171 L HN 0.369 nan 8.230 nan 0.000 0.438 172 P HA 0.121 nan 4.420 nan 0.000 0.272 172 P C -2.528 174.676 177.300 -0.160 0.000 1.223 172 P CA -1.447 61.484 63.100 -0.281 0.000 0.784 172 P CB -0.150 31.351 31.700 -0.333 0.000 0.923 173 P HA 0.094 nan 4.420 nan 0.000 0.225 173 P C 0.055 177.339 177.300 -0.026 0.000 1.768 173 P CA 0.251 63.317 63.100 -0.057 0.000 0.943 173 P CB -0.626 31.047 31.700 -0.044 0.000 1.936 174 K N -0.157 120.229 120.400 -0.024 0.000 2.625 174 K HA 0.175 4.494 4.320 -0.001 0.000 0.190 174 K C 0.282 176.901 176.600 0.031 0.000 1.174 174 K CA -0.740 55.557 56.287 0.017 0.000 1.103 174 K CB 0.094 32.608 32.500 0.024 0.000 0.900 174 K HN -0.060 nan 8.250 nan 0.000 0.540 175 R N 0.598 121.102 120.500 0.006 0.000 2.679 175 R HA 0.175 4.515 4.340 -0.001 0.000 0.268 175 R C -0.006 176.300 176.300 0.011 0.000 1.044 175 R CA -0.512 55.583 56.100 -0.008 0.000 1.105 175 R CB 0.368 30.638 30.300 -0.051 0.000 0.989 175 R HN 0.026 nan 8.270 nan 0.000 0.447 176 V N 3.188 123.092 119.914 -0.015 0.000 2.540 176 V HA 0.018 4.137 4.120 -0.001 0.000 0.297 176 V C -0.364 175.759 176.094 0.049 0.000 1.024 176 V CA 0.415 62.754 62.300 0.066 0.000 1.105 176 V CB 0.348 32.207 31.823 0.060 0.000 0.938 176 V HN 0.837 nan 8.190 nan 0.000 0.482 177 Q N 5.598 125.500 119.800 0.169 0.000 2.372 177 Q HA 0.697 5.036 4.340 -0.001 0.000 0.259 177 Q C 0.100 176.256 176.000 0.259 0.000 0.993 177 Q CA 0.060 55.995 55.803 0.219 0.000 0.854 177 Q CB 1.726 30.643 28.738 0.298 0.000 1.231 177 Q HN 1.042 nan 8.270 nan 0.000 0.462 178 G N 1.377 110.355 108.800 0.296 0.000 2.441 178 G HA2 0.277 4.236 3.960 -0.001 0.000 0.294 178 G HA3 0.277 4.236 3.960 -0.001 0.000 0.294 178 G C -1.219 173.858 174.900 0.295 0.000 1.393 178 G CA -1.026 44.264 45.100 0.318 0.000 0.796 178 G HN 0.406 nan 8.290 nan 0.000 0.494 179 L N 0.651 122.012 121.223 0.229 0.000 2.483 179 L HA 0.146 4.486 4.340 -0.001 0.000 0.275 179 L C 0.484 177.377 176.870 0.037 0.000 1.220 179 L CA -0.468 54.386 54.840 0.023 0.000 0.833 179 L CB 0.342 42.345 42.059 -0.093 0.000 1.102 179 L HN 0.465 nan 8.230 nan 0.000 0.490 180 N N 2.095 120.667 118.700 -0.214 0.000 3.254 180 N HA 0.074 4.814 4.740 -0.001 0.000 0.308 180 N C -0.757 174.722 175.510 -0.051 0.000 1.281 180 N CA 0.080 53.004 53.050 -0.211 0.000 1.212 180 N CB -0.163 38.124 38.487 -0.335 0.000 1.478 180 N HN 0.350 nan 8.380 nan 0.000 0.548 181 Y N 0.583 120.987 120.300 0.173 0.000 2.511 181 Y HA -0.048 4.501 4.550 -0.001 0.000 0.332 181 Y C 1.764 177.770 175.900 0.177 0.000 1.177 181 Y CA -0.262 57.959 58.100 0.202 0.000 1.422 181 Y CB 0.736 39.349 38.460 0.255 0.000 1.271 181 Y HN 0.197 nan 8.280 nan 0.000 0.550 182 D N 2.561 123.142 120.400 0.302 0.000 2.133 182 D HA -0.170 4.470 4.640 -0.001 0.000 0.195 182 D C 2.085 178.497 176.300 0.187 0.000 0.997 182 D CA 1.745 55.873 54.000 0.212 0.000 0.840 182 D CB -0.407 40.495 40.800 0.169 0.000 0.947 182 D HN 0.887 nan 8.370 nan 0.000 0.452 183 G N -0.225 108.680 108.800 0.176 0.000 2.776 183 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.209 183 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.209 183 G C 1.392 176.275 174.900 -0.028 0.000 1.145 183 G CA -0.082 45.055 45.100 0.063 0.000 0.791 183 G HN 0.262 nan 8.290 nan 0.000 0.530 184 L N -1.267 119.991 121.223 0.058 0.000 2.509 184 L HA 0.394 4.733 4.340 -0.001 0.000 0.222 184 L C 0.078 176.992 176.870 0.073 0.000 1.123 184 L CA 0.088 54.904 54.840 -0.040 0.000 0.856 184 L CB 0.303 42.382 42.059 0.032 0.000 0.985 184 L HN 0.166 nan 8.230 nan 0.000 0.456 185 F N 1.071 120.997 119.950 -0.041 0.000 3.164 185 F HA 0.466 4.993 4.527 -0.001 0.000 0.375 185 F C -0.474 175.324 175.800 -0.004 0.000 1.257 185 F CA -0.763 57.220 58.000 -0.029 0.000 1.171 185 F CB 0.420 39.447 39.000 0.046 0.000 1.588 185 F HN -0.238 nan 8.300 nan 0.000 0.604 186 R N 2.831 123.175 120.500 -0.259 0.000 2.947 186 R HA 0.603 4.943 4.340 -0.001 0.000 0.253 186 R C -1.179 174.950 176.300 -0.284 0.000 1.208 186 R CA -0.830 55.128 56.100 -0.237 0.000 1.012 186 R CB 2.113 32.321 30.300 -0.154 0.000 1.267 186 R HN 0.705 nan 8.270 nan 0.000 0.473 187 Q N -0.746 118.954 119.800 -0.166 0.000 2.418 187 Q HA 0.425 4.764 4.340 -0.001 0.000 0.282 187 Q C -0.853 175.130 176.000 -0.028 0.000 1.044 187 Q CA -0.898 54.843 55.803 -0.103 0.000 0.813 187 Q CB 1.750 30.460 28.738 -0.047 0.000 1.428 187 Q HN 0.623 nan 8.270 nan 0.000 0.402 188 T N -0.851 113.727 114.554 0.041 0.000 2.802 188 T HA 0.077 4.426 4.350 -0.001 0.000 0.305 188 T C 1.020 175.767 174.700 0.079 0.000 1.053 188 T CA 0.399 62.562 62.100 0.105 0.000 1.058 188 T CB 0.664 69.658 68.868 0.211 0.000 0.988 188 T HN 0.627 nan 8.240 nan 0.000 0.539 189 T N 1.421 116.026 114.554 0.085 0.000 2.759 189 T HA -0.135 4.215 4.350 -0.001 0.000 0.269 189 T C 1.578 176.312 174.700 0.057 0.000 1.042 189 T CA 1.740 63.880 62.100 0.067 0.000 1.140 189 T CB -0.584 68.329 68.868 0.075 0.000 0.864 189 T HN 0.938 nan 8.240 nan 0.000 0.455 190 D N 0.602 121.042 120.400 0.068 0.000 2.363 190 D HA 0.131 4.770 4.640 -0.001 0.000 0.226 190 D C 1.566 177.877 176.300 0.017 0.000 1.020 190 D CA 0.817 54.844 54.000 0.045 0.000 0.892 190 D CB -0.891 39.943 40.800 0.056 0.000 0.900 190 D HN 0.463 nan 8.370 nan 0.000 0.531 191 G N 0.646 109.461 108.800 0.024 0.000 2.189 191 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.267 191 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.267 191 G C 1.080 175.944 174.900 -0.060 0.000 0.975 191 G CA 0.624 45.730 45.100 0.010 0.000 0.644 191 G HN 0.480 nan 8.290 nan 0.000 0.537 192 K N -1.167 119.146 120.400 -0.147 0.000 2.305 192 K HA 0.284 4.604 4.320 -0.001 0.000 0.199 192 K C 0.115 176.250 176.600 -0.775 0.000 1.047 192 K CA 0.554 56.562 56.287 -0.464 0.000 0.976 192 K CB 0.284 32.428 32.500 -0.593 0.000 0.765 192 K HN 0.412 nan 8.250 nan 0.000 0.474 193 F N 0.487 120.407 119.950 -0.051 0.000 2.556 193 F HA 0.399 4.925 4.527 -0.001 0.000 0.314 193 F C 0.000 175.710 175.800 -0.150 0.000 1.106 193 F CA -1.102 56.842 58.000 -0.094 0.000 0.911 193 F CB 1.356 40.318 39.000 -0.063 0.000 1.190 193 F HN -0.279 nan 8.300 nan 0.000 0.448 194 I N 3.495 124.038 120.570 -0.045 0.000 2.428 194 I HA 0.391 4.560 4.170 -0.001 0.000 0.289 194 I C -0.770 175.269 176.117 -0.130 0.000 1.019 194 I CA -0.654 60.540 61.300 -0.176 0.000 1.351 194 I CB 1.205 39.040 38.000 -0.274 0.000 1.412 194 I HN 0.227 nan 8.210 nan 0.000 0.513 195 V N 7.428 127.210 119.914 -0.220 0.000 2.443 195 V HA 0.464 4.583 4.120 -0.001 0.000 0.293 195 V C -0.397 175.559 176.094 -0.230 0.000 1.021 195 V CA -0.594 61.516 62.300 -0.316 0.000 0.848 195 V CB 1.423 32.871 31.823 -0.626 0.000 0.998 195 V HN 0.533 nan 8.190 nan 0.000 0.424 196 L N 2.422 123.569 121.223 -0.126 0.000 2.350 196 L HA 0.905 5.245 4.340 -0.001 0.000 0.260 196 L C -0.666 176.153 176.870 -0.085 0.000 1.015 196 L CA -0.968 53.871 54.840 -0.001 0.000 0.821 196 L CB 1.896 44.069 42.059 0.190 0.000 1.370 196 L HN 0.467 nan 8.230 nan 0.000 0.416 197 Q N 1.664 121.377 119.800 -0.145 0.000 2.256 197 Q HA 0.496 4.836 4.340 -0.001 0.000 0.254 197 Q C -1.228 174.706 176.000 -0.111 0.000 0.916 197 Q CA 0.097 55.759 55.803 -0.235 0.000 0.932 197 Q CB 0.992 29.390 28.738 -0.566 0.000 1.207 197 Q HN 0.742 nan 8.270 nan 0.000 0.426 198 N N 1.815 120.509 118.700 -0.010 0.000 2.430 198 N HA 0.799 5.539 4.740 -0.001 0.000 0.298 198 N C -1.525 174.091 175.510 0.177 0.000 1.130 198 N CA -0.395 52.701 53.050 0.077 0.000 0.894 198 N CB 1.942 40.488 38.487 0.099 0.000 1.209 198 N HN 0.625 nan 8.380 nan 0.000 0.503 199 A N -0.147 122.786 122.820 0.188 0.000 2.456 199 A HA 0.433 4.752 4.320 -0.001 0.000 0.288 199 A C 0.220 177.884 177.584 0.135 0.000 1.042 199 A CA -0.565 51.605 52.037 0.222 0.000 0.738 199 A CB 0.571 19.765 19.000 0.323 0.000 1.266 199 A HN 0.623 nan 8.150 nan 0.000 0.407 200 S N 1.702 117.464 115.700 0.103 0.000 2.526 200 S HA 0.212 4.681 4.470 -0.001 0.000 0.220 200 S C -0.663 173.970 174.600 0.054 0.000 1.017 200 S CA 0.548 58.790 58.200 0.070 0.000 0.930 200 S CB -0.368 62.866 63.200 0.056 0.000 0.856 200 S HN 0.586 nan 8.310 nan 0.000 0.497 201 P HA 0.518 nan 4.420 nan 0.000 0.275 201 P C 0.184 177.522 177.300 0.064 0.000 1.310 201 P CA -0.038 63.096 63.100 0.057 0.000 0.904 201 P CB 0.164 31.880 31.700 0.027 0.000 1.381 202 A N 1.454 124.310 122.820 0.061 0.000 2.540 202 A HA 0.374 4.694 4.320 -0.001 0.000 0.239 202 A C 0.712 178.364 177.584 0.113 0.000 1.061 202 A CA 0.359 52.437 52.037 0.069 0.000 0.758 202 A CB -0.249 18.784 19.000 0.055 0.000 0.991 202 A HN 0.353 nan 8.150 nan 0.000 0.502 203 T N 0.215 114.853 114.554 0.139 0.000 2.875 203 T HA 0.698 5.048 4.350 -0.001 0.000 0.284 203 T C -0.020 174.771 174.700 0.151 0.000 0.995 203 T CA 0.098 62.324 62.100 0.210 0.000 1.060 203 T CB 1.067 70.142 68.868 0.346 0.000 0.967 203 T HN 1.644 nan 8.240 nan 0.000 0.476 204 S N 1.962 117.744 115.700 0.138 0.000 2.638 204 S HA 0.716 5.185 4.470 -0.001 0.000 0.274 204 S C -1.106 173.543 174.600 0.081 0.000 1.157 204 S CA -1.142 57.121 58.200 0.106 0.000 0.826 204 S CB 0.953 64.216 63.200 0.104 0.000 1.139 204 S HN 0.785 nan 8.310 nan 0.000 0.474 205 I N 1.282 121.893 120.570 0.069 0.000 2.377 205 I HA 0.577 4.747 4.170 -0.001 0.000 0.293 205 I C 0.689 176.817 176.117 0.019 0.000 0.987 205 I CA -0.615 60.698 61.300 0.021 0.000 1.185 205 I CB 1.752 39.772 38.000 0.033 0.000 1.341 205 I HN 0.927 nan 8.210 nan 0.000 0.455 206 G N 6.950 115.755 108.800 0.008 0.000 2.367 206 G HA2 0.627 4.586 3.960 -0.001 0.000 0.314 206 G HA3 0.627 4.586 3.960 -0.001 0.000 0.314 206 G C -0.633 174.119 174.900 -0.246 0.000 1.130 206 G CA -0.352 44.709 45.100 -0.065 0.000 0.864 206 G HN 0.331 nan 8.290 nan 0.000 0.486 207 I N 2.142 122.420 120.570 -0.487 0.000 2.389 207 I HA 0.300 4.470 4.170 -0.001 0.000 0.288 207 I C -0.342 175.581 176.117 -0.324 0.000 0.999 207 I CA -1.000 60.106 61.300 -0.323 0.000 1.129 207 I CB 1.385 39.213 38.000 -0.286 0.000 1.288 207 I HN 0.038 nan 8.210 nan 0.000 0.444 208 V N 5.251 125.116 119.914 -0.082 0.000 2.384 208 V HA 0.243 4.363 4.120 -0.001 0.000 0.287 208 V C 0.012 176.186 176.094 0.133 0.000 1.020 208 V CA -0.698 61.609 62.300 0.012 0.000 0.850 208 V CB 1.990 33.832 31.823 0.031 0.000 0.987 208 V HN 0.634 nan 8.190 nan 0.000 0.436 209 D N 4.238 124.729 120.400 0.150 0.000 2.338 209 D HA 0.129 4.768 4.640 -0.001 0.000 0.255 209 D C 0.957 177.202 176.300 -0.091 0.000 1.237 209 D CA 0.126 54.163 54.000 0.061 0.000 0.883 209 D CB 1.917 42.794 40.800 0.127 0.000 1.087 209 D HN 0.248 nan 8.370 nan 0.000 0.485 210 V N 4.852 124.638 119.914 -0.214 0.000 2.261 210 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 210 V C 2.483 178.505 176.094 -0.120 0.000 1.047 210 V CA 2.224 64.413 62.300 -0.185 0.000 1.015 210 V CB -0.741 30.957 31.823 -0.208 0.000 0.642 210 V HN 0.733 nan 8.190 nan 0.000 0.446 211 A N -0.298 122.435 122.820 -0.145 0.000 1.883 211 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 211 A C 2.252 179.803 177.584 -0.055 0.000 1.186 211 A CA 2.161 54.142 52.037 -0.092 0.000 0.624 211 A CB -0.431 18.505 19.000 -0.107 0.000 0.822 211 A HN 0.568 nan 8.150 nan 0.000 0.444 212 K N -1.773 118.600 120.400 -0.046 0.000 2.365 212 K HA 0.186 4.506 4.320 -0.001 0.000 0.197 212 K C 0.984 177.584 176.600 -0.000 0.000 1.042 212 K CA 0.478 56.758 56.287 -0.012 0.000 0.987 212 K CB -0.090 32.416 32.500 0.011 0.000 0.779 212 K HN 0.708 nan 8.250 nan 0.000 0.484 213 G N 2.839 111.635 108.800 -0.008 0.000 2.246 213 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.273 213 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.273 213 G C -0.887 174.038 174.900 0.043 0.000 1.055 213 G CA 0.290 45.396 45.100 0.009 0.000 0.851 213 G HN 0.257 nan 8.290 nan 0.000 0.500 214 D N -1.454 118.980 120.400 0.058 0.000 2.819 214 D HA 0.385 5.025 4.640 -0.001 0.000 0.232 214 D C -0.452 175.932 176.300 0.140 0.000 1.160 214 D CA -0.643 53.417 54.000 0.099 0.000 0.858 214 D CB 1.063 41.913 40.800 0.084 0.000 1.610 214 D HN 0.132 nan 8.370 nan 0.000 0.481 215 Y N 1.744 122.069 120.300 0.042 0.000 2.480 215 Y HA 0.211 4.761 4.550 -0.001 0.000 0.341 215 Y C 1.231 177.157 175.900 0.044 0.000 1.031 215 Y CA 0.256 58.383 58.100 0.044 0.000 1.295 215 Y CB 0.588 39.069 38.460 0.035 0.000 1.162 215 Y HN 0.201 nan 8.280 nan 0.000 0.523 216 V N 1.221 121.054 119.914 -0.134 0.000 3.635 216 V HA 0.398 4.518 4.120 -0.001 0.000 0.266 216 V C -0.349 175.679 176.094 -0.110 0.000 1.316 216 V CA 0.451 62.722 62.300 -0.049 0.000 1.060 216 V CB 0.503 32.329 31.823 0.006 0.000 0.820 216 V HN 0.631 nan 8.190 nan 0.000 0.447 217 E N 0.110 120.137 120.200 -0.289 0.000 2.363 217 E HA 0.487 4.837 4.350 -0.001 0.000 0.281 217 E C -2.140 174.321 176.600 -0.232 0.000 0.953 217 E CA -0.271 56.015 56.400 -0.190 0.000 0.778 217 E CB 2.034 31.630 29.700 -0.174 0.000 1.220 217 E HN 0.213 nan 8.360 nan 0.000 0.431 218 D N 2.889 123.276 120.400 -0.022 0.000 2.440 218 D HA 0.313 4.953 4.640 -0.001 0.000 0.239 218 D C -1.070 175.257 176.300 0.044 0.000 1.084 218 D CA -0.471 53.573 54.000 0.073 0.000 0.843 218 D CB 1.518 42.432 40.800 0.191 0.000 1.097 218 D HN 0.196 nan 8.370 nan 0.000 0.531 219 V N 4.536 124.475 119.914 0.042 0.000 2.276 219 V HA 0.107 4.226 4.120 -0.001 0.000 0.249 219 V C 1.753 177.883 176.094 0.060 0.000 1.160 219 V CA 0.047 62.375 62.300 0.047 0.000 1.042 219 V CB -0.023 31.848 31.823 0.079 0.000 1.224 219 V HN 0.721 nan 8.190 nan 0.000 0.496 220 T N 0.229 114.813 114.554 0.050 0.000 3.085 220 T HA -0.015 4.335 4.350 -0.001 0.000 0.263 220 T C 1.883 176.607 174.700 0.040 0.000 1.127 220 T CA 0.823 62.954 62.100 0.052 0.000 1.103 220 T CB 0.104 68.999 68.868 0.046 0.000 0.921 220 T HN 0.600 nan 8.240 nan 0.000 0.510 221 A N 1.572 124.409 122.820 0.028 0.000 2.076 221 A HA 0.329 4.649 4.320 -0.001 0.000 0.220 221 A C 2.498 180.098 177.584 0.027 0.000 1.160 221 A CA 1.357 53.403 52.037 0.016 0.000 0.653 221 A CB -1.023 17.975 19.000 -0.003 0.000 0.801 221 A HN 0.750 nan 8.150 nan 0.000 0.455 222 A N -0.682 122.168 122.820 0.050 0.000 2.278 222 A HA 0.587 4.907 4.320 -0.001 0.000 0.212 222 A C 1.205 178.839 177.584 0.084 0.000 1.213 222 A CA 0.531 52.610 52.037 0.070 0.000 0.840 222 A CB -0.942 18.118 19.000 0.099 0.000 0.866 222 A HN 1.038 nan 8.150 nan 0.000 0.489 223 A N -0.767 122.095 122.820 0.070 0.000 2.565 223 A HA 0.408 4.728 4.320 -0.001 0.000 0.237 223 A C 1.666 179.288 177.584 0.063 0.000 1.053 223 A CA 0.761 52.842 52.037 0.072 0.000 0.755 223 A CB -0.626 18.404 19.000 0.050 0.000 0.980 223 A HN 1.986 nan 8.150 nan 0.000 0.506 224 G N 0.548 109.393 108.800 0.074 0.000 2.179 224 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.260 224 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.260 224 G C 0.314 175.258 174.900 0.073 0.000 0.977 224 G CA 0.341 45.470 45.100 0.049 0.000 0.641 224 G HN 1.245 nan 8.290 nan 0.000 0.533 225 c N -0.814 117.864 118.600 0.131 0.000 2.668 225 c HA 0.933 5.503 4.570 -0.001 0.000 0.355 225 c C -0.013 174.280 174.090 0.338 0.000 1.277 225 c CA -0.876 55.555 56.329 0.169 0.000 1.787 225 c CB 1.783 44.365 42.510 0.120 0.000 2.233 225 c HN 0.522 nan 8.230 nan 0.000 0.495 226 W N 1.188 122.499 121.300 0.019 0.000 3.439 226 W HA 0.479 5.138 4.660 -0.001 0.000 0.323 226 W C -0.631 175.905 176.519 0.028 0.000 1.174 226 W CA 0.208 57.563 57.345 0.018 0.000 1.224 226 W CB 1.674 31.131 29.460 -0.006 0.000 1.348 226 W HN 1.229 nan 8.180 nan 0.000 0.498 227 S N 1.904 117.320 115.700 -0.474 0.000 3.425 227 S HA -0.155 4.314 4.470 -0.001 0.000 0.815 227 S C -1.895 172.626 174.600 -0.133 0.000 1.102 227 S CA -0.376 57.601 58.200 -0.372 0.000 1.114 227 S CB -1.085 61.992 63.200 -0.206 0.000 0.716 227 S HN 0.859 nan 8.310 nan 0.000 0.321 228 V N 2.804 122.647 119.914 -0.118 0.000 2.448 228 V HA 0.660 4.779 4.120 -0.001 0.000 0.295 228 V C 0.136 176.229 176.094 -0.002 0.000 1.025 228 V CA -0.526 61.722 62.300 -0.087 0.000 0.859 228 V CB 1.425 33.086 31.823 -0.271 0.000 0.988 228 V HN 0.785 nan 8.190 nan 0.000 0.431 229 I N 7.090 127.706 120.570 0.077 0.000 2.464 229 I HA 0.361 4.531 4.170 -0.001 0.000 0.277 229 I C -2.525 173.621 176.117 0.049 0.000 1.040 229 I CA -1.866 59.477 61.300 0.073 0.000 1.153 229 I CB 1.940 40.011 38.000 0.118 0.000 1.274 229 I HN 0.426 nan 8.210 nan 0.000 0.469 230 P HA 0.078 nan 4.420 nan 0.000 0.269 230 P C -0.976 176.304 177.300 -0.033 0.000 1.209 230 P CA -0.250 62.880 63.100 0.050 0.000 0.776 230 P CB 0.461 32.186 31.700 0.041 0.000 0.876 231 Q N 4.054 123.809 119.800 -0.076 0.000 2.377 231 Q HA 0.162 4.502 4.340 -0.001 0.000 0.249 231 Q C -1.667 174.413 176.000 0.132 0.000 1.005 231 Q CA -1.585 54.142 55.803 -0.126 0.000 0.912 231 Q CB 0.746 29.337 28.738 -0.246 0.000 1.223 231 Q HN 0.357 nan 8.270 nan 0.000 0.459 232 P HA -0.150 nan 4.420 nan 0.000 0.225 232 P C 0.526 177.918 177.300 0.154 0.000 1.148 232 P CA 0.998 64.198 63.100 0.167 0.000 0.779 232 P CB 0.246 32.043 31.700 0.162 0.000 0.780 233 N N -0.897 117.932 118.700 0.215 0.000 2.398 233 N HA -0.015 4.725 4.740 -0.001 0.000 0.188 233 N C 0.339 175.922 175.510 0.121 0.000 1.122 233 N CA 0.342 53.481 53.050 0.149 0.000 0.866 233 N CB 0.013 38.588 38.487 0.145 0.000 0.970 233 N HN 0.100 nan 8.380 nan 0.000 0.462 234 R N 0.001 120.572 120.500 0.119 0.000 2.725 234 R HA 0.334 4.674 4.340 -0.001 0.000 0.277 234 R C -1.882 174.464 176.300 0.076 0.000 0.987 234 R CA -1.648 54.502 56.100 0.084 0.000 0.901 234 R CB 2.299 32.642 30.300 0.072 0.000 1.207 234 R HN -0.085 nan 8.270 nan 0.000 0.463 235 P HA -0.122 nan 4.420 nan 0.000 0.217 235 P C -0.166 177.200 177.300 0.110 0.000 1.151 235 P CA 1.313 64.462 63.100 0.082 0.000 0.828 235 P CB 0.313 32.058 31.700 0.075 0.000 0.788 236 R N -1.583 118.977 120.500 0.101 0.000 2.583 236 R HA 0.544 4.883 4.340 -0.001 0.000 0.282 236 R C -0.813 175.526 176.300 0.066 0.000 1.288 236 R CA -0.304 55.874 56.100 0.131 0.000 1.415 236 R CB -0.105 30.293 30.300 0.164 0.000 1.331 236 R HN -0.207 nan 8.270 nan 0.000 0.719 237 S N 1.292 117.025 115.700 0.055 0.000 2.542 237 S HA 0.825 5.295 4.470 -0.001 0.000 0.293 237 S C -0.912 173.704 174.600 0.027 0.000 1.089 237 S CA -0.674 57.485 58.200 -0.069 0.000 0.961 237 S CB 1.304 64.448 63.200 -0.092 0.000 1.062 237 S HN 0.417 nan 8.310 nan 0.000 0.483 238 F N -0.833 119.051 119.950 -0.110 0.000 2.711 238 F HA 0.795 5.321 4.527 -0.001 0.000 0.313 238 F C -1.269 174.451 175.800 -0.133 0.000 1.141 238 F CA -1.365 56.555 58.000 -0.133 0.000 0.941 238 F CB 1.032 39.976 39.000 -0.094 0.000 1.349 238 F HN 0.384 nan 8.300 nan 0.000 0.464 239 M N 1.165 120.824 119.600 0.099 0.000 2.716 239 M HA 0.677 5.157 4.480 -0.001 0.000 0.307 239 M C -0.839 175.560 176.300 0.164 0.000 1.223 239 M CA -0.778 54.541 55.300 0.031 0.000 0.871 239 M CB 2.560 35.135 32.600 -0.042 0.000 1.739 239 M HN 0.851 nan 8.290 nan 0.000 0.475 240 T N 0.819 115.438 114.554 0.109 0.000 2.896 240 T HA 0.725 5.074 4.350 -0.001 0.000 0.297 240 T C -1.495 173.249 174.700 0.073 0.000 1.108 240 T CA -0.632 61.533 62.100 0.108 0.000 1.004 240 T CB 1.179 70.124 68.868 0.127 0.000 1.159 240 T HN 0.542 nan 8.240 nan 0.000 0.499 241 I N 2.738 123.355 120.570 0.078 0.000 2.331 241 I HA 0.428 4.597 4.170 -0.001 0.000 0.292 241 I C 0.141 176.312 176.117 0.090 0.000 0.998 241 I CA -0.638 60.699 61.300 0.061 0.000 1.267 241 I CB 0.970 38.990 38.000 0.033 0.000 1.386 241 I HN 0.559 nan 8.210 nan 0.000 0.476 242 c N 3.472 122.099 118.600 0.045 0.000 2.470 242 c HA 0.418 4.988 4.570 -0.001 0.000 0.341 242 c C 1.823 175.893 174.090 -0.033 0.000 1.190 242 c CA -0.506 55.833 56.329 0.018 0.000 1.904 242 c CB 1.348 43.851 42.510 -0.011 0.000 2.354 242 c HN 1.004 nan 8.230 nan 0.000 0.509 243 G N 0.711 109.487 108.800 -0.039 0.000 2.586 243 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.215 243 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.215 243 G C 0.879 175.687 174.900 -0.153 0.000 1.128 243 G CA 1.137 46.187 45.100 -0.083 0.000 0.774 243 G HN 0.931 nan 8.290 nan 0.000 0.543 244 D N -0.794 119.506 120.400 -0.166 0.000 2.340 244 D HA 0.168 4.807 4.640 -0.001 0.000 0.220 244 D C 1.681 177.766 176.300 -0.357 0.000 1.039 244 D CA 0.553 54.428 54.000 -0.208 0.000 0.866 244 D CB -0.482 40.233 40.800 -0.142 0.000 0.913 244 D HN 0.410 nan 8.370 nan 0.000 0.523 245 G N -0.798 107.684 108.800 -0.530 0.000 2.157 245 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.248 245 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.248 245 G C 0.535 175.073 174.900 -0.603 0.000 0.979 245 G CA 0.109 44.548 45.100 -1.100 0.000 0.650 245 G HN 0.833 nan 8.290 nan 0.000 0.529 246 G N -1.154 107.483 108.800 -0.271 0.000 2.887 246 G HA2 0.764 4.723 3.960 -0.001 0.000 0.277 246 G HA3 0.764 4.723 3.960 -0.001 0.000 0.277 246 G C -0.537 174.339 174.900 -0.041 0.000 1.346 246 G CA -1.123 43.910 45.100 -0.111 0.000 1.058 246 G HN 0.635 nan 8.290 nan 0.000 0.535 247 L N 0.009 121.226 121.223 -0.010 0.000 2.346 247 L HA 0.485 4.825 4.340 -0.001 0.000 0.276 247 L C -0.912 175.955 176.870 -0.006 0.000 1.006 247 L CA -0.848 53.996 54.840 0.007 0.000 0.817 247 L CB 2.022 44.104 42.059 0.038 0.000 1.272 247 L HN 0.328 nan 8.230 nan 0.000 0.421 248 L N 2.475 123.693 121.223 -0.008 0.000 2.272 248 L HA 0.505 4.845 4.340 -0.001 0.000 0.289 248 L C -0.188 176.639 176.870 -0.071 0.000 1.032 248 L CA 0.429 55.250 54.840 -0.033 0.000 0.810 248 L CB 1.603 43.650 42.059 -0.020 0.000 1.205 248 L HN 0.481 nan 8.230 nan 0.000 0.422 249 T N 6.402 120.890 114.554 -0.110 0.000 2.795 249 T HA 0.583 4.933 4.350 -0.001 0.000 0.282 249 T C -0.295 174.231 174.700 -0.290 0.000 0.980 249 T CA -0.255 61.728 62.100 -0.195 0.000 1.012 249 T CB 0.818 69.601 68.868 -0.142 0.000 0.936 249 T HN 0.328 nan 8.240 nan 0.000 0.457 250 I N 4.138 124.381 120.570 -0.545 0.000 2.406 250 I HA 0.363 4.533 4.170 -0.001 0.000 0.290 250 I C -0.331 175.419 176.117 -0.612 0.000 0.999 250 I CA -0.863 60.051 61.300 -0.644 0.000 1.124 250 I CB 1.650 39.044 38.000 -1.010 0.000 1.289 250 I HN 0.540 nan 8.210 nan 0.000 0.441 251 N N 7.560 126.055 118.700 -0.341 0.000 2.446 251 N HA 0.487 5.227 4.740 -0.001 0.000 0.265 251 N C -0.558 174.840 175.510 -0.186 0.000 0.975 251 N CA -0.505 52.407 53.050 -0.231 0.000 0.928 251 N CB 2.565 40.967 38.487 -0.141 0.000 1.160 251 N HN 0.437 nan 8.380 nan 0.000 0.495 252 L N 0.838 121.962 121.223 -0.166 0.000 2.375 252 L HA 0.467 4.807 4.340 -0.001 0.000 0.271 252 L C 1.555 178.350 176.870 -0.126 0.000 1.107 252 L CA -0.695 54.037 54.840 -0.181 0.000 0.806 252 L CB 0.756 42.643 42.059 -0.287 0.000 1.146 252 L HN 0.448 nan 8.230 nan 0.000 0.447 253 G N 0.314 109.040 108.800 -0.123 0.000 2.621 253 G HA2 0.093 4.053 3.960 -0.001 0.000 0.271 253 G HA3 0.093 4.053 3.960 -0.001 0.000 0.271 253 G C 0.512 175.401 174.900 -0.019 0.000 1.236 253 G CA -0.281 44.785 45.100 -0.057 0.000 0.958 253 G HN 0.777 nan 8.290 nan 0.000 0.512 254 E N -0.592 119.639 120.200 0.053 0.000 2.265 254 E HA -0.131 4.219 4.350 -0.001 0.000 0.196 254 E C 1.647 178.387 176.600 0.232 0.000 0.996 254 E CA 1.583 58.070 56.400 0.145 0.000 0.832 254 E CB 0.144 29.901 29.700 0.095 0.000 0.756 254 E HN 0.540 nan 8.360 nan 0.000 0.491 255 D N -2.005 118.468 120.400 0.122 0.000 2.339 255 D HA 0.094 4.734 4.640 -0.001 0.000 0.217 255 D C 1.305 177.642 176.300 0.061 0.000 1.050 255 D CA 0.680 54.763 54.000 0.137 0.000 0.856 255 D CB 0.105 40.939 40.800 0.058 0.000 0.922 255 D HN 0.216 nan 8.370 nan 0.000 0.518 256 G N 0.301 108.940 108.800 -0.268 0.000 2.176 256 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.253 256 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.253 256 G C 0.218 174.884 174.900 -0.390 0.000 0.979 256 G CA 0.220 44.846 45.100 -0.790 0.000 0.641 256 G HN 0.468 nan 8.290 nan 0.000 0.530 257 K N 0.271 120.549 120.400 -0.203 0.000 2.202 257 K HA 0.521 4.841 4.320 -0.001 0.000 0.264 257 K C 0.712 177.229 176.600 -0.138 0.000 1.010 257 K CA -0.569 55.636 56.287 -0.136 0.000 0.940 257 K CB 1.653 34.108 32.500 -0.074 0.000 0.983 257 K HN 0.034 nan 8.250 nan 0.000 0.475 258 V N 2.870 122.718 119.914 -0.110 0.000 2.485 258 V HA -0.027 4.093 4.120 -0.001 0.000 0.287 258 V C 0.982 177.022 176.094 -0.091 0.000 1.022 258 V CA 0.445 62.679 62.300 -0.111 0.000 1.067 258 V CB 0.631 32.398 31.823 -0.094 0.000 0.967 258 V HN 1.007 nan 8.190 nan 0.000 0.479 259 A N 4.427 127.190 122.820 -0.096 0.000 1.924 259 A HA 0.337 4.656 4.320 -0.001 0.000 0.211 259 A C 1.049 178.593 177.584 -0.066 0.000 1.198 259 A CA 0.927 52.922 52.037 -0.070 0.000 0.657 259 A CB 0.119 19.082 19.000 -0.062 0.000 0.852 259 A HN 0.993 nan 8.150 nan 0.000 0.454 260 S N -1.241 114.408 115.700 -0.085 0.000 2.596 260 S HA 0.612 5.081 4.470 -0.001 0.000 0.270 260 S C -1.099 173.436 174.600 -0.109 0.000 1.155 260 S CA -0.433 57.719 58.200 -0.080 0.000 0.827 260 S CB 1.322 64.484 63.200 -0.063 0.000 1.130 260 S HN 0.805 nan 8.310 nan 0.000 0.467 261 Q N -0.191 119.553 119.800 -0.093 0.000 2.482 261 Q HA 0.781 5.120 4.340 -0.001 0.000 0.286 261 Q C -1.603 174.351 176.000 -0.077 0.000 1.007 261 Q CA -0.988 54.749 55.803 -0.109 0.000 0.801 261 Q CB 1.874 30.547 28.738 -0.108 0.000 1.455 261 Q HN 1.139 nan 8.270 nan 0.000 0.398 262 S N 0.713 116.367 115.700 -0.077 0.000 2.556 262 S HA 0.728 5.197 4.470 -0.001 0.000 0.271 262 S C -1.066 173.508 174.600 -0.043 0.000 1.135 262 S CA -1.078 57.093 58.200 -0.049 0.000 0.858 262 S CB 2.229 65.408 63.200 -0.036 0.000 1.114 262 S HN 0.580 nan 8.310 nan 0.000 0.468 263 R N 1.736 122.219 120.500 -0.029 0.000 2.494 263 R HA 0.587 4.926 4.340 -0.001 0.000 0.305 263 R C 0.267 176.559 176.300 -0.013 0.000 0.959 263 R CA -0.359 55.726 56.100 -0.024 0.000 0.864 263 R CB 1.908 32.191 30.300 -0.028 0.000 1.159 263 R HN 1.024 nan 8.270 nan 0.000 0.446 264 S N 2.088 117.786 115.700 -0.004 0.000 2.634 264 S HA 0.304 4.773 4.470 -0.001 0.000 0.261 264 S C 0.248 174.846 174.600 -0.003 0.000 1.271 264 S CA -0.522 57.685 58.200 0.011 0.000 0.985 264 S CB 1.225 64.445 63.200 0.034 0.000 0.968 264 S HN 0.393 nan 8.310 nan 0.000 0.568 265 K N 0.322 120.726 120.400 0.008 0.000 2.149 265 K HA 0.111 4.430 4.320 -0.001 0.000 0.245 265 K C 0.392 176.980 176.600 -0.020 0.000 1.024 265 K CA -0.372 55.912 56.287 -0.004 0.000 0.899 265 K CB 0.166 32.673 32.500 0.012 0.000 1.038 265 K HN 0.665 nan 8.250 nan 0.000 0.496 266 Q N 1.790 121.562 119.800 -0.047 0.000 2.289 266 Q HA -0.068 4.272 4.340 -0.001 0.000 0.273 266 Q C 0.496 176.467 176.000 -0.049 0.000 1.029 266 Q CA 0.166 55.907 55.803 -0.103 0.000 0.896 266 Q CB 0.700 29.360 28.738 -0.131 0.000 1.182 266 Q HN 0.600 nan 8.270 nan 0.000 0.385 267 M N 5.265 124.827 119.600 -0.063 0.000 2.412 267 M HA 0.139 4.619 4.480 -0.001 0.000 0.263 267 M C -0.557 175.761 176.300 0.031 0.000 1.122 267 M CA 0.804 56.150 55.300 0.076 0.000 1.179 267 M CB 0.515 33.205 32.600 0.150 0.000 1.335 267 M HN 0.588 nan 8.290 nan 0.000 0.465 268 F N -1.382 118.365 119.950 -0.338 0.000 2.603 268 F HA 0.612 5.138 4.527 -0.001 0.000 0.317 268 F C -0.540 175.096 175.800 -0.273 0.000 1.066 268 F CA -1.358 56.318 58.000 -0.541 0.000 0.941 268 F CB 1.006 39.385 39.000 -1.034 0.000 1.291 268 F HN -0.216 nan 8.300 nan 0.000 0.472 269 S N 1.936 117.555 115.700 -0.135 0.000 2.430 269 S HA 0.240 4.709 4.470 -0.001 0.000 0.282 269 S C 0.839 175.374 174.600 -0.107 0.000 1.186 269 S CA -0.547 57.561 58.200 -0.153 0.000 1.060 269 S CB 0.610 63.798 63.200 -0.020 0.000 0.966 269 S HN 0.647 nan 8.310 nan 0.000 0.501 270 V N 6.394 126.127 119.914 -0.301 0.000 2.287 270 V HA -0.140 3.980 4.120 -0.001 0.000 0.248 270 V C 2.418 178.465 176.094 -0.078 0.000 1.053 270 V CA 1.642 63.852 62.300 -0.151 0.000 1.027 270 V CB -0.471 31.212 31.823 -0.233 0.000 0.646 270 V HN 0.701 nan 8.190 nan 0.000 0.447 271 K N -0.315 120.035 120.400 -0.083 0.000 2.062 271 K HA -0.065 4.255 4.320 -0.001 0.000 0.205 271 K C 1.719 178.314 176.600 -0.010 0.000 1.051 271 K CA 1.249 57.502 56.287 -0.057 0.000 0.941 271 K CB -0.459 32.009 32.500 -0.054 0.000 0.719 271 K HN 0.468 nan 8.250 nan 0.000 0.440 272 D N -0.155 120.257 120.400 0.019 0.000 2.355 272 D HA -0.030 4.610 4.640 -0.001 0.000 0.206 272 D C -0.204 176.204 176.300 0.180 0.000 1.010 272 D CA 0.591 54.629 54.000 0.063 0.000 0.875 272 D CB 0.450 41.269 40.800 0.031 0.000 0.966 272 D HN 0.048 nan 8.370 nan 0.000 0.512 273 D N 0.147 120.657 120.400 0.184 0.000 3.118 273 D HA 0.114 4.754 4.640 -0.001 0.000 0.286 273 D C -2.720 173.630 176.300 0.083 0.000 1.255 273 D CA -1.451 52.713 54.000 0.273 0.000 0.748 273 D CB 1.120 42.129 40.800 0.348 0.000 1.332 273 D HN -0.111 nan 8.370 nan 0.000 0.575 274 P HA 0.138 nan 4.420 nan 0.000 0.268 274 P C 0.394 177.363 177.300 -0.551 0.000 1.204 274 P CA -0.218 62.638 63.100 -0.407 0.000 0.768 274 P CB 0.701 31.881 31.700 -0.867 0.000 0.842 275 I N -0.442 119.654 120.570 -0.791 0.000 2.577 275 I HA 0.424 4.594 4.170 -0.001 0.000 0.300 275 I C 0.105 176.058 176.117 -0.273 0.000 0.990 275 I CA -1.048 59.940 61.300 -0.519 0.000 1.283 275 I CB 0.229 37.743 38.000 -0.811 0.000 1.411 275 I HN 0.003 nan 8.210 nan 0.000 0.515 276 F N 3.983 123.942 119.950 0.014 0.000 2.518 276 F HA 0.188 4.714 4.527 -0.001 0.000 0.359 276 F C 1.546 177.400 175.800 0.091 0.000 1.118 276 F CA -0.253 57.804 58.000 0.097 0.000 1.287 276 F CB 0.602 39.682 39.000 0.133 0.000 1.132 276 F HN 0.544 nan 8.300 nan 0.000 0.587 277 I N 0.265 120.983 120.570 0.246 0.000 2.761 277 I HA 0.147 4.317 4.170 -0.001 0.000 0.261 277 I C 1.092 177.421 176.117 0.353 0.000 1.198 277 I CA 0.206 61.631 61.300 0.208 0.000 1.482 277 I CB -0.659 37.395 38.000 0.091 0.000 1.100 277 I HN 0.435 nan 8.210 nan 0.000 0.445 278 A N 4.414 127.453 122.820 0.364 0.000 2.484 278 A HA 0.381 4.700 4.320 -0.001 0.000 0.268 278 A C -2.230 175.479 177.584 0.208 0.000 1.114 278 A CA -1.050 51.167 52.037 0.300 0.000 0.780 278 A CB -0.759 18.413 19.000 0.286 0.000 1.061 278 A HN 0.264 nan 8.150 nan 0.000 0.505 279 P HA 0.366 nan 4.420 nan 0.000 0.282 279 P C -0.578 176.646 177.300 -0.127 0.000 1.249 279 P CA -0.249 62.697 63.100 -0.257 0.000 0.806 279 P CB 1.472 33.054 31.700 -0.198 0.000 0.984 280 A N 3.920 126.638 122.820 -0.169 0.000 2.478 280 A HA 0.377 4.696 4.320 -0.001 0.000 0.327 280 A C -0.416 177.190 177.584 0.036 0.000 1.431 280 A CA -0.453 51.580 52.037 -0.007 0.000 1.014 280 A CB -0.722 18.305 19.000 0.045 0.000 1.143 280 A HN 0.515 nan 8.150 nan 0.000 0.532 281 L N 2.698 123.950 121.223 0.048 0.000 2.272 281 L HA 0.477 4.816 4.340 -0.001 0.000 0.289 281 L C -0.286 176.643 176.870 0.099 0.000 1.032 281 L CA -0.035 54.850 54.840 0.074 0.000 0.810 281 L CB 0.987 43.098 42.059 0.085 0.000 1.205 281 L HN 0.674 nan 8.230 nan 0.000 0.422 282 D N 2.248 122.704 120.400 0.092 0.000 2.529 282 D HA 0.167 4.807 4.640 -0.001 0.000 0.273 282 D C 0.660 176.989 176.300 0.048 0.000 1.197 282 D CA -0.347 53.684 54.000 0.051 0.000 1.070 282 D CB 1.618 42.432 40.800 0.023 0.000 1.134 282 D HN 0.551 nan 8.370 nan 0.000 0.590 283 K N -0.630 119.771 120.400 0.002 0.000 2.211 283 K HA -0.121 4.198 4.320 -0.001 0.000 0.203 283 K C 0.366 176.945 176.600 -0.034 0.000 1.050 283 K CA 1.603 57.904 56.287 0.023 0.000 0.945 283 K CB 0.215 32.716 32.500 0.002 0.000 0.732 283 K HN 0.364 nan 8.250 nan 0.000 0.451 284 D N -0.852 119.361 120.400 -0.310 0.000 2.562 284 D HA 0.039 4.678 4.640 -0.001 0.000 0.246 284 D C -0.601 174.808 176.300 -1.486 0.000 1.347 284 D CA -0.398 53.120 54.000 -0.802 0.000 0.800 284 D CB 0.091 40.663 40.800 -0.379 0.000 1.111 284 D HN 0.273 nan 8.370 nan 0.000 0.508 285 K N -0.889 118.894 120.400 -1.029 0.000 2.555 285 K HA 0.799 5.119 4.320 -0.001 0.000 0.279 285 K C -1.847 174.654 176.600 -0.165 0.000 0.986 285 K CA -1.132 54.765 56.287 -0.651 0.000 0.880 285 K CB 1.991 34.256 32.500 -0.391 0.000 1.474 285 K HN -0.033 nan 8.250 nan 0.000 0.433 286 A N 1.760 124.552 122.820 -0.046 0.000 2.414 286 A HA 0.585 4.904 4.320 -0.001 0.000 0.306 286 A C -1.353 175.963 177.584 -0.447 0.000 1.054 286 A CA -0.800 51.142 52.037 -0.160 0.000 0.724 286 A CB 0.903 19.892 19.000 -0.019 0.000 1.267 286 A HN 0.740 nan 8.150 nan 0.000 0.418 287 H N 0.599 119.519 119.070 -0.251 0.000 2.529 287 H HA 0.661 5.217 4.556 -0.001 0.000 0.348 287 H C -1.521 173.515 175.328 -0.488 0.000 1.152 287 H CA -0.113 55.838 56.048 -0.162 0.000 1.202 287 H CB 1.592 31.350 29.762 -0.007 0.000 1.562 287 H HN 0.540 nan 8.280 nan 0.000 0.515 288 F N 0.404 120.475 119.950 0.202 0.000 2.576 288 F HA 0.328 4.854 4.527 -0.001 0.000 0.313 288 F C 0.189 176.049 175.800 0.099 0.000 1.078 288 F CA -1.119 56.958 58.000 0.129 0.000 0.921 288 F CB 1.867 40.913 39.000 0.076 0.000 1.232 288 F HN 0.270 nan 8.300 nan 0.000 0.459 289 V N -0.441 119.628 119.914 0.258 0.000 2.732 289 V HA 0.895 5.015 4.120 -0.001 0.000 0.310 289 V C -0.193 176.106 176.094 0.342 0.000 1.053 289 V CA -0.677 61.724 62.300 0.169 0.000 0.957 289 V CB 1.390 33.212 31.823 -0.002 0.000 1.018 289 V HN 0.868 nan 8.190 nan 0.000 0.452 290 S N 2.054 117.932 115.700 0.297 0.000 2.718 290 S HA 0.484 4.954 4.470 -0.001 0.000 0.300 290 S C 0.575 175.393 174.600 0.364 0.000 1.117 290 S CA -0.569 57.810 58.200 0.299 0.000 1.002 290 S CB 1.025 64.396 63.200 0.286 0.000 1.092 290 S HN 0.723 nan 8.310 nan 0.000 0.542 291 Y N -0.378 119.815 120.300 -0.178 0.000 2.315 291 Y HA -0.158 4.391 4.550 -0.001 0.000 0.288 291 Y C 0.934 176.596 175.900 -0.396 0.000 1.154 291 Y CA 1.227 59.090 58.100 -0.395 0.000 1.229 291 Y CB -0.201 37.742 38.460 -0.861 0.000 0.980 291 Y HN 0.716 nan 8.280 nan 0.000 0.540 292 Y N -1.108 119.319 120.300 0.212 0.000 2.555 292 Y HA 0.330 4.880 4.550 -0.001 0.000 0.259 292 Y C 1.379 177.329 175.900 0.084 0.000 1.179 292 Y CA 0.030 58.201 58.100 0.120 0.000 1.230 292 Y CB 0.836 39.356 38.460 0.101 0.000 1.146 292 Y HN 0.083 nan 8.280 nan 0.000 0.526 293 G N 0.684 109.583 108.800 0.165 0.000 2.149 293 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.235 293 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.235 293 G C -0.294 174.617 174.900 0.019 0.000 1.018 293 G CA -0.315 44.824 45.100 0.065 0.000 0.728 293 G HN 0.293 nan 8.290 nan 0.000 0.508 294 N N -0.843 117.882 118.700 0.042 0.000 2.482 294 N HA 0.652 5.392 4.740 -0.001 0.000 0.279 294 N C -0.042 175.313 175.510 -0.260 0.000 1.182 294 N CA -0.237 52.742 53.050 -0.119 0.000 0.969 294 N CB 1.949 40.406 38.487 -0.050 0.000 1.201 294 N HN 0.130 nan 8.380 nan 0.000 0.523 295 V N 1.710 121.245 119.914 -0.633 0.000 2.540 295 V HA 0.426 4.545 4.120 -0.001 0.000 0.302 295 V C -1.072 174.692 176.094 -0.551 0.000 1.035 295 V CA -0.656 61.240 62.300 -0.673 0.000 0.873 295 V CB 0.700 31.627 31.823 -1.493 0.000 0.992 295 V HN 0.499 nan 8.190 nan 0.000 0.428 296 Y N 1.730 122.048 120.300 0.029 0.000 2.549 296 Y HA 0.748 5.298 4.550 -0.001 0.000 0.339 296 Y C 0.505 176.595 175.900 0.316 0.000 1.053 296 Y CA -0.593 57.619 58.100 0.188 0.000 1.105 296 Y CB 2.456 41.029 38.460 0.188 0.000 1.258 296 Y HN 0.705 nan 8.280 nan 0.000 0.478 297 S N 0.635 116.606 115.700 0.452 0.000 2.569 297 S HA 0.936 5.406 4.470 -0.001 0.000 0.280 297 S C -1.358 173.424 174.600 0.304 0.000 1.111 297 S CA -0.891 57.502 58.200 0.322 0.000 0.887 297 S CB 1.846 65.162 63.200 0.195 0.000 1.095 297 S HN 0.946 nan 8.310 nan 0.000 0.476 298 A N 1.523 124.512 122.820 0.282 0.000 2.319 298 A HA 0.665 4.985 4.320 -0.001 0.000 0.310 298 A C -1.070 176.641 177.584 0.212 0.000 1.152 298 A CA -0.532 51.681 52.037 0.294 0.000 0.783 298 A CB 0.945 20.198 19.000 0.420 0.000 1.184 298 A HN 0.820 nan 8.150 nan 0.000 0.474 299 D N 2.874 123.353 120.400 0.132 0.000 2.349 299 D HA 0.444 5.084 4.640 -0.001 0.000 0.232 299 D C -0.578 175.765 176.300 0.071 0.000 1.071 299 D CA -0.295 53.694 54.000 -0.017 0.000 0.832 299 D CB 0.596 41.382 40.800 -0.023 0.000 1.086 299 D HN 0.406 nan 8.370 nan 0.000 0.504 300 F N 1.713 121.679 119.950 0.027 0.000 2.855 300 F HA 0.242 4.769 4.527 -0.001 0.000 0.317 300 F C 1.453 177.264 175.800 0.018 0.000 1.169 300 F CA -0.673 57.342 58.000 0.025 0.000 1.299 300 F CB -0.208 38.810 39.000 0.031 0.000 0.962 300 F HN 0.148 nan 8.300 nan 0.000 0.506 301 S N -0.211 115.427 115.700 -0.104 0.000 2.362 301 S HA 0.231 4.700 4.470 -0.001 0.000 0.221 301 S C 1.477 176.081 174.600 0.007 0.000 1.032 301 S CA 0.497 58.651 58.200 -0.077 0.000 0.973 301 S CB -0.925 62.211 63.200 -0.107 0.000 0.849 301 S HN 0.489 nan 8.310 nan 0.000 0.465 302 G N 1.030 109.840 108.800 0.018 0.000 2.516 302 G HA2 0.324 4.284 3.960 -0.001 0.000 0.276 302 G HA3 0.324 4.284 3.960 -0.001 0.000 0.276 302 G C -0.152 174.779 174.900 0.052 0.000 1.390 302 G CA 0.037 45.155 45.100 0.030 0.000 1.050 302 G HN 0.251 nan 8.290 nan 0.000 0.519 303 D N -0.543 119.882 120.400 0.041 0.000 2.271 303 D HA 0.095 4.734 4.640 -0.001 0.000 0.206 303 D C 0.723 177.047 176.300 0.041 0.000 0.967 303 D CA 0.801 54.824 54.000 0.039 0.000 0.867 303 D CB 0.390 41.203 40.800 0.023 0.000 0.960 303 D HN 0.294 nan 8.370 nan 0.000 0.509 304 E N 0.371 120.596 120.200 0.043 0.000 2.244 304 E HA 0.354 4.704 4.350 -0.001 0.000 0.266 304 E C -0.471 176.171 176.600 0.070 0.000 0.914 304 E CA -0.818 55.607 56.400 0.043 0.000 0.794 304 E CB 3.056 32.773 29.700 0.028 0.000 1.210 304 E HN -0.224 nan 8.360 nan 0.000 0.414 305 V N 2.629 122.590 119.914 0.079 0.000 2.488 305 V HA 0.103 4.222 4.120 -0.001 0.000 0.277 305 V C 0.399 176.553 176.094 0.099 0.000 1.046 305 V CA -0.007 62.365 62.300 0.120 0.000 0.986 305 V CB 0.306 32.206 31.823 0.129 0.000 0.989 305 V HN 0.377 nan 8.190 nan 0.000 0.475 306 K N 3.957 124.419 120.400 0.104 0.000 2.185 306 K HA 0.665 4.984 4.320 -0.001 0.000 0.269 306 K C -0.591 176.080 176.600 0.118 0.000 0.987 306 K CA -0.522 55.819 56.287 0.090 0.000 0.865 306 K CB 2.085 34.626 32.500 0.068 0.000 1.090 306 K HN 0.620 nan 8.250 nan 0.000 0.450 307 V N -1.066 118.922 119.914 0.122 0.000 2.815 307 V HA 0.639 4.759 4.120 -0.001 0.000 0.314 307 V C -0.710 175.489 176.094 0.175 0.000 1.064 307 V CA -0.648 61.752 62.300 0.165 0.000 0.952 307 V CB 1.948 33.867 31.823 0.161 0.000 1.020 307 V HN 0.729 nan 8.190 nan 0.000 0.439 308 D N 0.141 120.681 120.400 0.233 0.000 2.615 308 D HA 0.797 5.437 4.640 -0.001 0.000 0.267 308 D C -0.226 176.247 176.300 0.289 0.000 1.236 308 D CA 0.980 55.115 54.000 0.227 0.000 0.839 308 D CB 2.134 43.045 40.800 0.185 0.000 1.380 308 D HN 1.607 nan 8.370 nan 0.000 0.433 309 G N 0.731 109.650 108.800 0.197 0.000 2.459 309 G HA2 0.176 4.135 3.960 -0.001 0.000 0.685 309 G HA3 0.176 4.135 3.960 -0.001 0.000 0.685 309 G C -3.011 171.868 174.900 -0.035 0.000 1.303 309 G CA -0.744 44.347 45.100 -0.015 0.000 0.907 309 G HN 0.437 nan 8.290 nan 0.000 0.632 310 P HA 0.602 nan 4.420 nan 0.000 0.290 310 P C -0.437 176.807 177.300 -0.094 0.000 1.283 310 P CA -0.645 62.106 63.100 -0.581 0.000 0.869 310 P CB 0.970 32.364 31.700 -0.509 0.000 1.100 311 W N 0.251 121.437 121.300 -0.191 0.000 2.706 311 W HA 0.582 5.241 4.660 -0.001 0.000 0.346 311 W C -0.993 175.494 176.519 -0.053 0.000 1.071 311 W CA -1.157 56.139 57.345 -0.082 0.000 1.206 311 W CB 0.818 30.252 29.460 -0.045 0.000 1.413 311 W HN 0.244 nan 8.180 nan 0.000 0.542 312 S N 1.515 117.350 115.700 0.225 0.000 2.525 312 S HA 0.297 4.766 4.470 -0.001 0.000 0.278 312 S C 0.983 175.689 174.600 0.177 0.000 1.234 312 S CA -0.645 57.616 58.200 0.101 0.000 1.058 312 S CB 0.783 64.064 63.200 0.134 0.000 0.983 312 S HN 0.528 nan 8.310 nan 0.000 0.495 313 L N 4.180 125.415 121.223 0.021 0.000 2.465 313 L HA 0.136 4.476 4.340 -0.001 0.000 0.224 313 L C 0.004 177.052 176.870 0.296 0.000 1.145 313 L CA 0.600 55.530 54.840 0.150 0.000 0.834 313 L CB -0.344 41.763 42.059 0.080 0.000 0.944 313 L HN 0.471 nan 8.230 nan 0.000 0.451 314 L N 0.473 121.840 121.223 0.240 0.000 2.317 314 L HA 0.303 4.642 4.340 -0.001 0.000 0.281 314 L C -0.101 176.860 176.870 0.152 0.000 1.024 314 L CA -0.841 54.150 54.840 0.252 0.000 0.810 314 L CB 1.186 43.388 42.059 0.238 0.000 1.240 314 L HN 0.110 nan 8.230 nan 0.000 0.427 315 N N 0.143 118.897 118.700 0.090 0.000 2.476 315 N HA 0.122 4.861 4.740 -0.001 0.000 0.287 315 N C 0.259 175.809 175.510 0.068 0.000 1.262 315 N CA -0.576 52.503 53.050 0.047 0.000 0.980 315 N CB 0.480 38.955 38.487 -0.020 0.000 1.163 315 N HN 0.403 nan 8.380 nan 0.000 0.592 316 D N -0.602 119.827 120.400 0.048 0.000 2.144 316 D HA -0.117 4.522 4.640 -0.001 0.000 0.199 316 D C 1.220 177.565 176.300 0.076 0.000 0.984 316 D CA 1.395 55.430 54.000 0.059 0.000 0.834 316 D CB -0.137 40.687 40.800 0.040 0.000 0.955 316 D HN 0.631 nan 8.370 nan 0.000 0.465 317 E N 0.685 120.921 120.200 0.061 0.000 2.072 317 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 317 E C 1.645 178.341 176.600 0.160 0.000 0.985 317 E CA 0.842 57.292 56.400 0.083 0.000 0.801 317 E CB -0.090 29.633 29.700 0.039 0.000 0.750 317 E HN 0.246 nan 8.360 nan 0.000 0.452 318 D N 0.714 121.206 120.400 0.154 0.000 2.104 318 D HA -0.154 4.486 4.640 -0.001 0.000 0.194 318 D C 1.650 178.182 176.300 0.387 0.000 0.994 318 D CA 1.123 55.315 54.000 0.320 0.000 0.830 318 D CB -0.163 40.815 40.800 0.296 0.000 0.959 318 D HN 0.158 nan 8.370 nan 0.000 0.452 319 K N 0.711 121.255 120.400 0.239 0.000 2.057 319 K HA -0.035 4.285 4.320 -0.001 0.000 0.207 319 K C 2.163 178.859 176.600 0.161 0.000 1.049 319 K CA 1.121 57.520 56.287 0.188 0.000 0.931 319 K CB -0.110 32.468 32.500 0.130 0.000 0.714 319 K HN 0.028 nan 8.250 nan 0.000 0.440 320 A N 1.578 124.488 122.820 0.149 0.000 2.019 320 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 320 A C 1.626 179.284 177.584 0.124 0.000 1.164 320 A CA 1.428 53.535 52.037 0.117 0.000 0.644 320 A CB -0.155 18.906 19.000 0.101 0.000 0.805 320 A HN 0.187 nan 8.150 nan 0.000 0.449 321 K N -0.602 119.913 120.400 0.193 0.000 2.374 321 K HA 0.083 4.403 4.320 -0.001 0.000 0.196 321 K C -0.286 176.328 176.600 0.023 0.000 1.023 321 K CA 0.023 56.396 56.287 0.144 0.000 1.103 321 K CB 0.207 32.883 32.500 0.294 0.000 0.848 321 K HN 0.406 nan 8.250 nan 0.000 0.528 322 N N 0.357 119.114 118.700 0.095 0.000 2.735 322 N HA -0.172 4.568 4.740 -0.001 0.000 0.248 322 N C -1.249 174.244 175.510 -0.028 0.000 1.083 322 N CA 0.777 53.850 53.050 0.038 0.000 0.703 322 N CB -1.342 37.136 38.487 -0.014 0.000 1.005 322 N HN 0.249 nan 8.380 nan 0.000 0.550 323 W N 0.539 121.846 121.300 0.012 0.000 2.264 323 W HA 0.316 4.976 4.660 -0.001 0.000 0.331 323 W C 1.180 177.576 176.519 -0.205 0.000 1.364 323 W CA -0.084 57.203 57.345 -0.096 0.000 1.253 323 W CB 0.578 30.060 29.460 0.035 0.000 1.215 323 W HN 0.050 nan 8.180 nan 0.000 0.561 324 V N 1.723 121.512 119.914 -0.209 0.000 3.159 324 V HA 0.684 4.803 4.120 -0.001 0.000 0.308 324 V C -2.806 173.058 176.094 -0.384 0.000 1.190 324 V CA -3.482 58.670 62.300 -0.247 0.000 1.037 324 V CB 1.779 33.480 31.823 -0.203 0.000 1.060 324 V HN 0.226 nan 8.190 nan 0.000 0.437 325 P HA 0.609 nan 4.420 nan 0.000 0.274 325 P C -0.187 177.081 177.300 -0.053 0.000 1.237 325 P CA 0.302 63.265 63.100 -0.227 0.000 0.793 325 P CB 1.033 32.544 31.700 -0.315 0.000 0.977 326 G N -0.575 108.229 108.800 0.008 0.000 2.759 326 G HA2 0.647 4.606 3.960 -0.001 0.000 0.297 326 G HA3 0.647 4.606 3.960 -0.001 0.000 0.297 326 G C -0.891 174.021 174.900 0.019 0.000 1.434 326 G CA -0.204 44.982 45.100 0.144 0.000 0.980 326 G HN 0.789 nan 8.290 nan 0.000 0.531 327 G N -0.302 108.476 108.800 -0.038 0.000 2.339 327 G HA2 0.360 4.319 3.960 -0.001 0.000 0.275 327 G HA3 0.360 4.319 3.960 -0.001 0.000 0.275 327 G C -0.619 174.201 174.900 -0.133 0.000 1.323 327 G CA 0.004 45.089 45.100 -0.026 0.000 0.927 327 G HN 0.656 nan 8.290 nan 0.000 0.486 328 Y N -0.046 120.362 120.300 0.180 0.000 3.052 328 Y HA 0.387 4.936 4.550 -0.001 0.000 0.176 328 Y C 1.630 177.700 175.900 0.283 0.000 0.916 328 Y CA 0.193 58.408 58.100 0.191 0.000 1.720 328 Y CB 0.281 38.660 38.460 -0.134 0.000 1.299 328 Y HN 0.305 nan 8.280 nan 0.000 0.428 329 N N 2.998 121.904 118.700 0.344 0.000 3.050 329 N HA 0.110 4.849 4.740 -0.001 0.000 0.289 329 N C 0.557 176.204 175.510 0.228 0.000 1.209 329 N CA 0.225 53.445 53.050 0.283 0.000 1.154 329 N CB 0.108 38.716 38.487 0.202 0.000 1.444 329 N HN 0.487 nan 8.380 nan 0.000 0.529 330 L N -1.054 120.270 121.223 0.167 0.000 2.607 330 L HA 0.286 4.625 4.340 -0.001 0.000 0.228 330 L C 0.319 177.041 176.870 -0.247 0.000 1.123 330 L CA -0.043 54.837 54.840 0.067 0.000 0.890 330 L CB 0.192 42.245 42.059 -0.011 0.000 1.103 330 L HN -0.083 nan 8.230 nan 0.000 0.468 331 V N -2.591 117.241 119.914 -0.136 0.000 3.102 331 V HA 1.050 5.170 4.120 -0.001 0.000 0.312 331 V C -0.120 175.940 176.094 -0.056 0.000 1.135 331 V CA 0.060 62.276 62.300 -0.140 0.000 1.022 331 V CB 1.255 33.027 31.823 -0.085 0.000 1.056 331 V HN 0.122 nan 8.190 nan 0.000 0.436 332 G N 0.708 109.510 108.800 0.003 0.000 2.698 332 G HA2 0.655 4.614 3.960 -0.001 0.000 0.293 332 G HA3 0.655 4.614 3.960 -0.001 0.000 0.293 332 G C -2.356 172.649 174.900 0.174 0.000 1.437 332 G CA -0.740 44.403 45.100 0.072 0.000 0.852 332 G HN 1.194 nan 8.290 nan 0.000 0.499 333 L N 0.939 122.260 121.223 0.164 0.000 2.381 333 L HA 0.545 4.885 4.340 -0.001 0.000 0.274 333 L C -0.449 176.551 176.870 0.217 0.000 0.988 333 L CA -0.846 54.108 54.840 0.190 0.000 0.824 333 L CB 1.832 43.969 42.059 0.130 0.000 1.263 333 L HN 0.716 nan 8.230 nan 0.000 0.410 334 H N 5.080 124.270 119.070 0.200 0.000 2.820 334 H HA 0.289 4.844 4.556 -0.001 0.000 0.278 334 H C 0.474 175.851 175.328 0.082 0.000 1.142 334 H CA -0.081 56.051 56.048 0.140 0.000 1.346 334 H CB 0.912 30.808 29.762 0.223 0.000 1.438 334 H HN 0.744 nan 8.280 nan 0.000 0.473 335 R N 2.943 123.309 120.500 -0.224 0.000 2.092 335 R HA -0.090 4.249 4.340 -0.001 0.000 0.231 335 R C 2.228 178.434 176.300 -0.157 0.000 1.119 335 R CA 1.267 57.289 56.100 -0.129 0.000 0.970 335 R CB 0.056 30.297 30.300 -0.099 0.000 0.864 335 R HN 0.591 nan 8.270 nan 0.000 0.440 336 A N 1.040 123.668 122.820 -0.320 0.000 1.902 336 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 336 A C 2.181 179.754 177.584 -0.019 0.000 1.181 336 A CA 2.042 53.983 52.037 -0.160 0.000 0.623 336 A CB -0.392 18.510 19.000 -0.163 0.000 0.818 336 A HN 0.438 nan 8.150 nan 0.000 0.443 337 S N -2.504 113.252 115.700 0.094 0.000 2.503 337 S HA 0.377 4.847 4.470 -0.001 0.000 0.217 337 S C 1.491 176.136 174.600 0.076 0.000 0.999 337 S CA 1.145 59.436 58.200 0.152 0.000 0.914 337 S CB -0.174 63.197 63.200 0.285 0.000 0.782 337 S HN 1.947 nan 8.310 nan 0.000 0.520 338 G N 1.683 110.520 108.800 0.062 0.000 2.153 338 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.252 338 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.252 338 G C 0.039 174.935 174.900 -0.007 0.000 0.994 338 G CA 0.043 45.155 45.100 0.020 0.000 0.698 338 G HN 0.583 nan 8.290 nan 0.000 0.521 339 R N -0.334 120.190 120.500 0.040 0.000 2.347 339 R HA 0.499 4.839 4.340 -0.001 0.000 0.304 339 R C 0.530 176.742 176.300 -0.146 0.000 1.072 339 R CA -0.140 55.899 56.100 -0.102 0.000 0.980 339 R CB 0.764 30.978 30.300 -0.143 0.000 0.986 339 R HN 0.423 nan 8.270 nan 0.000 0.448 340 M N 3.527 122.973 119.600 -0.257 0.000 2.238 340 M HA 0.302 4.781 4.480 -0.001 0.000 0.350 340 M C -1.518 174.544 176.300 -0.396 0.000 1.138 340 M CA -0.576 54.611 55.300 -0.189 0.000 1.040 340 M CB 0.925 33.452 32.600 -0.122 0.000 1.639 340 M HN 0.434 nan 8.290 nan 0.000 0.451 341 Y N 3.604 123.853 120.300 -0.084 0.000 2.341 341 Y HA 0.656 5.205 4.550 -0.001 0.000 0.337 341 Y C -0.550 175.207 175.900 -0.238 0.000 1.014 341 Y CA -0.677 57.336 58.100 -0.145 0.000 1.111 341 Y CB 1.625 39.976 38.460 -0.182 0.000 1.194 341 Y HN 0.386 nan 8.280 nan 0.000 0.462 342 V N 3.889 123.718 119.914 -0.142 0.000 2.733 342 V HA 0.343 4.463 4.120 -0.001 0.000 0.306 342 V C -0.794 175.155 176.094 -0.242 0.000 1.084 342 V CA -1.542 60.608 62.300 -0.251 0.000 0.905 342 V CB 1.733 33.445 31.823 -0.184 0.000 1.010 342 V HN 0.567 nan 8.190 nan 0.000 0.424 343 F N 4.878 124.761 119.950 -0.112 0.000 2.456 343 F HA 0.594 5.121 4.527 -0.001 0.000 0.358 343 F C 0.506 176.202 175.800 -0.173 0.000 1.095 343 F CA -0.083 57.858 58.000 -0.098 0.000 1.216 343 F CB 0.949 39.918 39.000 -0.051 0.000 1.125 343 F HN 0.232 nan 8.300 nan 0.000 0.549 344 M N 4.139 123.765 119.600 0.043 0.000 2.619 344 M HA 0.395 4.875 4.480 -0.001 0.000 0.297 344 M C -0.632 175.810 176.300 0.238 0.000 1.229 344 M CA -0.643 54.591 55.300 -0.110 0.000 0.860 344 M CB 2.534 34.670 32.600 -0.774 0.000 1.741 344 M HN 0.648 nan 8.290 nan 0.000 0.462 345 H N -0.538 118.588 119.070 0.093 0.000 3.012 345 H HA 0.670 5.225 4.556 -0.001 0.000 0.367 345 H C -3.320 171.666 175.328 -0.569 0.000 1.211 345 H CA -1.743 54.223 56.048 -0.136 0.000 1.139 345 H CB 1.819 31.562 29.762 -0.031 0.000 1.838 345 H HN 0.278 nan 8.280 nan 0.000 0.550 346 P HA 0.101 nan 4.420 nan 0.000 0.279 346 P C -0.491 176.561 177.300 -0.414 0.000 1.276 346 P CA -0.076 62.340 63.100 -1.140 0.000 0.801 346 P CB 0.881 31.852 31.700 -1.216 0.000 1.127 347 D N -2.558 117.661 120.400 -0.302 0.000 2.800 347 D HA -0.123 4.516 4.640 -0.001 0.000 0.232 347 D C 0.717 176.975 176.300 -0.071 0.000 1.137 347 D CA 1.244 55.172 54.000 -0.119 0.000 0.718 347 D CB -2.001 38.762 40.800 -0.062 0.000 1.084 347 D HN 0.652 nan 8.370 nan 0.000 0.432 348 G N 0.441 109.168 108.800 -0.122 0.000 2.432 348 G HA2 0.365 4.325 3.960 -0.001 0.000 0.239 348 G HA3 0.365 4.325 3.960 -0.001 0.000 0.239 348 G C 0.491 175.369 174.900 -0.036 0.000 1.291 348 G CA 0.325 45.363 45.100 -0.103 0.000 0.863 348 G HN 0.442 nan 8.290 nan 0.000 0.560 349 K N -0.028 120.347 120.400 -0.042 0.000 2.580 349 K HA 0.469 4.789 4.320 -0.001 0.000 0.288 349 K C -1.042 175.564 176.600 0.009 0.000 1.041 349 K CA -1.065 55.231 56.287 0.014 0.000 0.855 349 K CB 0.842 33.345 32.500 0.005 0.000 1.543 349 K HN 0.324 nan 8.250 nan 0.000 0.388 350 E N 0.171 120.406 120.200 0.060 0.000 2.480 350 E HA 0.242 4.591 4.350 -0.001 0.000 0.258 350 E C 0.761 177.376 176.600 0.025 0.000 0.984 350 E CA 2.212 58.657 56.400 0.075 0.000 0.930 350 E CB -0.061 29.692 29.700 0.089 0.000 0.936 350 E HN 0.840 nan 8.360 nan 0.000 0.466 351 G N 2.997 111.830 108.800 0.055 0.000 2.176 351 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.232 351 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.232 351 G C 0.743 175.470 174.900 -0.288 0.000 0.986 351 G CA 0.594 45.676 45.100 -0.030 0.000 0.643 351 G HN 0.882 nan 8.290 nan 0.000 0.522 352 T N -1.550 112.753 114.554 -0.418 0.000 3.145 352 T HA 0.223 4.572 4.350 -0.001 0.000 0.255 352 T C 1.780 176.135 174.700 -0.575 0.000 1.039 352 T CA 0.888 62.377 62.100 -1.018 0.000 0.928 352 T CB -0.506 67.670 68.868 -1.154 0.000 1.029 352 T HN 0.736 nan 8.240 nan 0.000 0.554 353 H N 1.142 119.989 119.070 -0.372 0.000 2.546 353 H HA 0.220 4.775 4.556 -0.001 0.000 0.277 353 H C 0.883 176.152 175.328 -0.098 0.000 1.004 353 H CA 0.435 56.308 56.048 -0.292 0.000 1.231 353 H CB -0.119 29.054 29.762 -0.981 0.000 1.382 353 H HN 0.410 nan 8.280 nan 0.000 0.580 354 K N 0.290 120.470 120.400 -0.366 0.000 2.455 354 K HA 0.157 4.476 4.320 -0.001 0.000 0.206 354 K C -0.654 175.914 176.600 -0.053 0.000 1.027 354 K CA -0.534 55.574 56.287 -0.299 0.000 1.113 354 K CB 0.509 32.735 32.500 -0.457 0.000 0.850 354 K HN -0.066 nan 8.250 nan 0.000 0.503 355 F N 2.480 122.205 119.950 -0.375 0.000 2.518 355 F HA 0.144 4.670 4.527 -0.001 0.000 0.359 355 F C -1.756 173.843 175.800 -0.334 0.000 1.118 355 F CA -2.835 54.897 58.000 -0.447 0.000 1.287 355 F CB -0.050 38.419 39.000 -0.885 0.000 1.132 355 F HN -0.074 nan 8.300 nan 0.000 0.587 356 P HA 0.103 nan 4.420 nan 0.000 0.268 356 P C -1.081 176.161 177.300 -0.097 0.000 1.208 356 P CA -0.278 62.730 63.100 -0.154 0.000 0.777 356 P CB 0.390 31.983 31.700 -0.178 0.000 0.875 357 A N 2.370 125.103 122.820 -0.146 0.000 2.491 357 A HA 0.381 4.701 4.320 -0.001 0.000 0.261 357 A C 1.496 179.126 177.584 0.077 0.000 1.101 357 A CA 0.400 52.437 52.037 -0.001 0.000 0.772 357 A CB -0.431 18.498 19.000 -0.118 0.000 1.043 357 A HN 0.586 nan 8.150 nan 0.000 0.501 358 A N 2.714 125.652 122.820 0.197 0.000 1.929 358 A HA 0.164 4.483 4.320 -0.001 0.000 0.216 358 A C 0.813 178.592 177.584 0.323 0.000 1.176 358 A CA 1.230 53.411 52.037 0.240 0.000 0.628 358 A CB -0.037 19.123 19.000 0.268 0.000 0.816 358 A HN 0.833 nan 8.150 nan 0.000 0.444 359 E N -1.567 118.869 120.200 0.392 0.000 2.413 359 E HA 0.556 4.905 4.350 -0.001 0.000 0.277 359 E C -1.586 175.213 176.600 0.333 0.000 0.958 359 E CA -0.693 55.931 56.400 0.374 0.000 0.779 359 E CB 1.940 31.930 29.700 0.483 0.000 1.278 359 E HN 0.264 nan 8.360 nan 0.000 0.456 360 I N 1.561 122.326 120.570 0.324 0.000 2.331 360 I HA 0.307 4.477 4.170 -0.001 0.000 0.292 360 I C -0.719 175.624 176.117 0.377 0.000 0.998 360 I CA -0.624 60.843 61.300 0.280 0.000 1.267 360 I CB 0.540 38.639 38.000 0.164 0.000 1.386 360 I HN 0.246 nan 8.210 nan 0.000 0.476 361 W N 5.419 126.693 121.300 -0.044 0.000 2.512 361 W HA 0.548 5.208 4.660 -0.001 0.000 0.335 361 W C -0.589 175.828 176.519 -0.171 0.000 1.088 361 W CA -0.994 56.279 57.345 -0.119 0.000 1.236 361 W CB 1.126 30.499 29.460 -0.145 0.000 1.307 361 W HN -0.003 nan 8.180 nan 0.000 0.567 362 V N 5.525 125.429 119.914 -0.018 0.000 2.378 362 V HA 0.413 4.533 4.120 -0.001 0.000 0.288 362 V C -0.043 175.930 176.094 -0.203 0.000 1.016 362 V CA -0.924 61.208 62.300 -0.280 0.000 0.840 362 V CB 0.989 32.633 31.823 -0.299 0.000 0.994 362 V HN 0.335 nan 8.190 nan 0.000 0.431 363 M N 3.319 122.796 119.600 -0.205 0.000 2.364 363 M HA 0.459 4.939 4.480 -0.001 0.000 0.334 363 M C -0.470 175.767 176.300 -0.105 0.000 1.107 363 M CA -0.699 54.562 55.300 -0.064 0.000 0.988 363 M CB 1.564 34.221 32.600 0.094 0.000 1.673 363 M HN 0.573 nan 8.290 nan 0.000 0.441 364 D N 2.323 122.671 120.400 -0.087 0.000 2.339 364 D HA 0.135 4.775 4.640 -0.001 0.000 0.241 364 D C 0.890 177.113 176.300 -0.128 0.000 1.183 364 D CA 0.130 54.066 54.000 -0.107 0.000 0.859 364 D CB 1.179 41.911 40.800 -0.113 0.000 1.067 364 D HN 0.747 nan 8.370 nan 0.000 0.484 365 T N 1.162 115.646 114.554 -0.117 0.000 3.085 365 T HA -0.028 4.321 4.350 -0.001 0.000 0.263 365 T C 1.456 176.019 174.700 -0.229 0.000 1.127 365 T CA 0.698 62.712 62.100 -0.142 0.000 1.103 365 T CB 0.261 69.000 68.868 -0.215 0.000 0.921 365 T HN 0.311 nan 8.240 nan 0.000 0.510 366 K N 1.333 121.622 120.400 -0.184 0.000 2.099 366 K HA 0.027 4.346 4.320 -0.001 0.000 0.203 366 K C 2.711 179.169 176.600 -0.236 0.000 1.047 366 K CA 1.518 57.702 56.287 -0.173 0.000 0.963 366 K CB -0.232 32.204 32.500 -0.106 0.000 0.759 366 K HN 0.510 nan 8.250 nan 0.000 0.451 367 T N -1.120 113.298 114.554 -0.228 0.000 3.081 367 T HA 0.091 4.440 4.350 -0.001 0.000 0.255 367 T C 0.417 174.918 174.700 -0.332 0.000 1.113 367 T CA 0.025 61.988 62.100 -0.228 0.000 1.082 367 T CB -0.184 68.590 68.868 -0.157 0.000 0.939 367 T HN 0.131 nan 8.240 nan 0.000 0.506 368 K N 0.787 120.885 120.400 -0.504 0.000 3.069 368 K HA -0.131 4.189 4.320 -0.001 0.000 0.267 368 K C -0.674 175.754 176.600 -0.287 0.000 1.082 368 K CA 0.479 56.267 56.287 -0.832 0.000 0.782 368 K CB -1.109 30.654 32.500 -1.230 0.000 1.230 368 K HN 0.485 nan 8.250 nan 0.000 0.488 369 Q N 0.530 120.237 119.800 -0.154 0.000 2.377 369 Q HA 0.317 4.657 4.340 -0.001 0.000 0.271 369 Q C -0.301 175.666 176.000 -0.055 0.000 1.077 369 Q CA -0.798 54.961 55.803 -0.072 0.000 0.820 369 Q CB 1.858 30.535 28.738 -0.102 0.000 1.347 369 Q HN 0.210 nan 8.270 nan 0.000 0.444 370 R N 1.004 121.458 120.500 -0.077 0.000 2.442 370 R HA 0.139 4.478 4.340 -0.001 0.000 0.291 370 R C 0.860 177.058 176.300 -0.169 0.000 1.069 370 R CA 0.155 56.166 56.100 -0.147 0.000 1.022 370 R CB 0.403 30.514 30.300 -0.315 0.000 0.976 370 R HN 0.551 nan 8.270 nan 0.000 0.443 371 V N 0.856 120.676 119.914 -0.158 0.000 3.661 371 V HA 0.515 4.635 4.120 -0.001 0.000 0.271 371 V C 0.208 176.217 176.094 -0.142 0.000 1.315 371 V CA 0.643 62.859 62.300 -0.139 0.000 1.072 371 V CB 0.148 31.902 31.823 -0.115 0.000 0.830 371 V HN 0.706 nan 8.190 nan 0.000 0.443 372 A N 1.221 123.939 122.820 -0.170 0.000 2.605 372 A HA 0.856 5.176 4.320 -0.001 0.000 0.294 372 A C -0.765 176.703 177.584 -0.194 0.000 1.062 372 A CA -0.824 51.124 52.037 -0.148 0.000 0.682 372 A CB 1.450 20.406 19.000 -0.074 0.000 1.278 372 A HN 0.652 nan 8.150 nan 0.000 0.410 373 R N 0.710 121.103 120.500 -0.178 0.000 2.604 373 R HA 0.834 5.173 4.340 -0.001 0.000 0.281 373 R C -1.198 175.100 176.300 -0.002 0.000 1.020 373 R CA -0.538 55.481 56.100 -0.134 0.000 0.899 373 R CB 1.288 31.350 30.300 -0.396 0.000 1.205 373 R HN 1.227 nan 8.270 nan 0.000 0.450 374 I N -2.043 118.586 120.570 0.099 0.000 3.095 374 I HA 0.611 4.780 4.170 -0.001 0.000 0.310 374 I C -2.845 173.376 176.117 0.174 0.000 1.196 374 I CA -3.328 58.042 61.300 0.118 0.000 0.985 374 I CB 2.567 40.635 38.000 0.112 0.000 1.250 374 I HN 0.351 nan 8.210 nan 0.000 0.446 375 P HA 0.135 nan 4.420 nan 0.000 0.266 375 P C 0.581 178.002 177.300 0.203 0.000 1.195 375 P CA 0.100 63.312 63.100 0.188 0.000 0.768 375 P CB 0.788 32.582 31.700 0.156 0.000 0.838 376 G N 2.554 111.469 108.800 0.193 0.000 2.744 376 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.211 376 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.211 376 G C 0.386 175.346 174.900 0.100 0.000 1.146 376 G CA -0.259 44.943 45.100 0.170 0.000 0.787 376 G HN 0.523 nan 8.290 nan 0.000 0.534 377 R N 0.251 120.807 120.500 0.094 0.000 3.516 377 R HA -0.155 4.184 4.340 -0.001 0.000 0.271 377 R C -0.214 176.073 176.300 -0.021 0.000 1.098 377 R CA 0.581 56.713 56.100 0.053 0.000 0.732 377 R CB -2.026 28.331 30.300 0.094 0.000 1.152 377 R HN 0.380 nan 8.270 nan 0.000 0.455 378 D N -2.761 117.609 120.400 -0.051 0.000 2.811 378 D HA -0.213 4.426 4.640 -0.001 0.000 0.231 378 D C 0.365 176.545 176.300 -0.201 0.000 1.157 378 D CA 1.659 55.590 54.000 -0.115 0.000 0.716 378 D CB -1.054 39.688 40.800 -0.096 0.000 1.077 378 D HN 0.685 nan 8.370 nan 0.000 0.428 379 A N -0.364 122.271 122.820 -0.309 0.000 2.425 379 A HA 0.488 4.808 4.320 -0.001 0.000 0.242 379 A C 1.368 178.471 177.584 -0.801 0.000 1.077 379 A CA 0.003 51.723 52.037 -0.528 0.000 0.781 379 A CB 0.529 19.149 19.000 -0.632 0.000 1.020 379 A HN 0.270 nan 8.150 nan 0.000 0.494 380 L N 0.238 121.145 121.223 -0.526 0.000 2.730 380 L HA 0.206 4.546 4.340 -0.001 0.000 0.236 380 L C 0.492 177.431 176.870 0.114 0.000 1.061 380 L CA 0.402 55.118 54.840 -0.206 0.000 0.898 380 L CB 0.483 42.558 42.059 0.027 0.000 1.270 380 L HN 0.614 nan 8.230 nan 0.000 0.500 381 S N 0.317 116.130 115.700 0.190 0.000 2.569 381 S HA 0.801 5.270 4.470 -0.001 0.000 0.280 381 S C -0.712 174.144 174.600 0.427 0.000 1.111 381 S CA -0.611 57.805 58.200 0.361 0.000 0.887 381 S CB 2.513 65.800 63.200 0.146 0.000 1.095 381 S HN 0.179 nan 8.310 nan 0.000 0.476 382 M N 0.116 119.897 119.600 0.301 0.000 2.716 382 M HA 0.856 5.335 4.480 -0.001 0.000 0.278 382 M C -1.027 175.329 176.300 0.094 0.000 1.281 382 M CA -0.512 54.893 55.300 0.175 0.000 0.814 382 M CB 2.052 34.666 32.600 0.023 0.000 1.719 382 M HN 0.524 nan 8.290 nan 0.000 0.457 383 T N 0.520 115.122 114.554 0.079 0.000 2.840 383 T HA 0.700 5.050 4.350 -0.001 0.000 0.317 383 T C -1.967 172.838 174.700 0.175 0.000 1.401 383 T CA -0.644 61.525 62.100 0.116 0.000 1.028 383 T CB 1.695 70.637 68.868 0.124 0.000 1.317 383 T HN 0.618 nan 8.240 nan 0.000 0.495 384 I N 2.823 123.500 120.570 0.178 0.000 2.474 384 I HA 0.443 4.612 4.170 -0.001 0.000 0.294 384 I C -0.348 175.791 176.117 0.037 0.000 1.005 384 I CA -0.748 60.616 61.300 0.107 0.000 1.113 384 I CB 1.688 39.708 38.000 0.032 0.000 1.289 384 I HN 0.770 nan 8.210 nan 0.000 0.436 385 D N 4.118 124.359 120.400 -0.265 0.000 2.303 385 D HA 0.258 4.897 4.640 -0.001 0.000 0.236 385 D C 0.881 177.040 176.300 -0.235 0.000 1.068 385 D CA -0.325 53.349 54.000 -0.543 0.000 0.830 385 D CB 1.457 41.449 40.800 -1.347 0.000 1.109 385 D HN 0.282 nan 8.370 nan 0.000 0.496 386 Q N 2.271 121.985 119.800 -0.142 0.000 1.990 386 Q HA -0.196 4.144 4.340 -0.001 0.000 0.200 386 Q C 1.648 177.613 176.000 -0.060 0.000 0.980 386 Q CA 1.245 56.998 55.803 -0.083 0.000 0.832 386 Q CB -0.518 28.161 28.738 -0.099 0.000 0.897 386 Q HN 0.713 nan 8.270 nan 0.000 0.427 387 Q N 0.552 120.304 119.800 -0.081 0.000 2.061 387 Q HA -0.176 4.164 4.340 -0.001 0.000 0.204 387 Q C 1.445 177.427 176.000 -0.029 0.000 0.984 387 Q CA 1.511 57.287 55.803 -0.046 0.000 0.846 387 Q CB 0.145 28.857 28.738 -0.044 0.000 0.902 387 Q HN 0.072 nan 8.270 nan 0.000 0.421 388 R N 0.564 121.017 120.500 -0.079 0.000 2.317 388 R HA 0.126 4.466 4.340 -0.001 0.000 0.208 388 R C -0.395 175.883 176.300 -0.038 0.000 0.914 388 R CA 0.227 56.295 56.100 -0.053 0.000 1.060 388 R CB 0.267 30.519 30.300 -0.080 0.000 1.015 388 R HN 0.317 nan 8.270 nan 0.000 0.498 389 N N 0.709 119.403 118.700 -0.010 0.000 2.708 389 N HA -0.200 4.539 4.740 -0.001 0.000 0.255 389 N C -1.200 174.274 175.510 -0.061 0.000 1.046 389 N CA 0.911 53.975 53.050 0.023 0.000 0.715 389 N CB -1.204 37.300 38.487 0.028 0.000 0.895 389 N HN 0.222 nan 8.380 nan 0.000 0.545 390 L N -0.088 121.070 121.223 -0.108 0.000 2.370 390 L HA 0.648 4.988 4.340 -0.001 0.000 0.266 390 L C 0.246 177.096 176.870 -0.033 0.000 1.002 390 L CA -0.580 54.217 54.840 -0.073 0.000 0.818 390 L CB 2.286 44.267 42.059 -0.131 0.000 1.325 390 L HN 0.145 nan 8.230 nan 0.000 0.418 391 M N 3.393 123.009 119.600 0.027 0.000 2.321 391 M HA 0.571 5.050 4.480 -0.001 0.000 0.315 391 M C -1.859 174.552 176.300 0.184 0.000 1.052 391 M CA -0.496 54.821 55.300 0.028 0.000 0.936 391 M CB 1.839 34.299 32.600 -0.233 0.000 1.639 391 M HN 0.481 nan 8.290 nan 0.000 0.433 392 L N 3.808 125.124 121.223 0.156 0.000 2.309 392 L HA 0.687 5.026 4.340 -0.001 0.000 0.282 392 L C 0.102 177.065 176.870 0.155 0.000 1.036 392 L CA -0.663 54.237 54.840 0.100 0.000 0.806 392 L CB 1.944 43.932 42.059 -0.118 0.000 1.220 392 L HN 0.800 nan 8.230 nan 0.000 0.429 393 T N 0.629 115.320 114.554 0.227 0.000 2.930 393 T HA 0.780 5.130 4.350 -0.001 0.000 0.290 393 T C -0.993 173.785 174.700 0.130 0.000 1.052 393 T CA -0.801 61.460 62.100 0.269 0.000 1.017 393 T CB 2.251 71.368 68.868 0.415 0.000 1.137 393 T HN 0.369 nan 8.240 nan 0.000 0.511 394 L N 1.856 123.127 121.223 0.081 0.000 2.505 394 L HA 0.591 4.931 4.340 -0.001 0.000 0.266 394 L C -0.722 176.111 176.870 -0.062 0.000 0.954 394 L CA -0.347 54.491 54.840 -0.004 0.000 0.852 394 L CB 2.109 44.163 42.059 -0.007 0.000 1.282 394 L HN 0.874 nan 8.230 nan 0.000 0.403 395 D N 1.986 122.339 120.400 -0.078 0.000 2.368 395 D HA 0.415 5.055 4.640 -0.001 0.000 0.218 395 D C 1.092 177.331 176.300 -0.102 0.000 1.112 395 D CA 0.511 54.446 54.000 -0.108 0.000 0.834 395 D CB 0.785 41.528 40.800 -0.095 0.000 0.953 395 D HN 0.972 nan 8.370 nan 0.000 0.505 396 G N -0.749 107.992 108.800 -0.097 0.000 2.339 396 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.209 396 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.209 396 G C 1.079 175.935 174.900 -0.074 0.000 1.015 396 G CA 0.064 45.101 45.100 -0.105 0.000 0.635 396 G HN 0.769 nan 8.290 nan 0.000 0.499 397 G N -0.323 108.440 108.800 -0.061 0.000 2.599 397 G HA2 0.358 4.317 3.960 -0.001 0.000 0.196 397 G HA3 0.358 4.317 3.960 -0.001 0.000 0.196 397 G C 0.128 174.996 174.900 -0.052 0.000 1.148 397 G CA 0.630 45.705 45.100 -0.041 0.000 0.809 397 G HN 0.481 nan 8.290 nan 0.000 0.764 398 N N 0.364 119.025 118.700 -0.066 0.000 2.269 398 N HA 0.545 5.285 4.740 -0.001 0.000 0.304 398 N C -1.435 174.025 175.510 -0.083 0.000 1.072 398 N CA -0.260 52.741 53.050 -0.082 0.000 0.802 398 N CB 3.079 41.527 38.487 -0.066 0.000 1.348 398 N HN -0.142 nan 8.380 nan 0.000 0.484 399 V N 2.222 122.068 119.914 -0.114 0.000 2.384 399 V HA 0.331 4.451 4.120 -0.001 0.000 0.287 399 V C -0.218 175.831 176.094 -0.074 0.000 1.020 399 V CA -0.857 61.387 62.300 -0.094 0.000 0.850 399 V CB 1.264 32.998 31.823 -0.149 0.000 0.987 399 V HN 0.546 nan 8.190 nan 0.000 0.436 400 N N 3.400 122.089 118.700 -0.019 0.000 2.430 400 N HA 0.527 5.267 4.740 -0.001 0.000 0.292 400 N C -0.868 174.613 175.510 -0.047 0.000 1.051 400 N CA -0.341 52.672 53.050 -0.061 0.000 0.917 400 N CB 2.549 41.035 38.487 -0.001 0.000 1.164 400 N HN 0.359 nan 8.380 nan 0.000 0.484 401 V N 2.962 122.783 119.914 -0.154 0.000 2.417 401 V HA 0.380 4.500 4.120 -0.001 0.000 0.291 401 V C -0.942 175.053 176.094 -0.166 0.000 1.024 401 V CA -0.602 61.670 62.300 -0.047 0.000 0.861 401 V CB 0.247 32.097 31.823 0.045 0.000 0.985 401 V HN 0.509 nan 8.190 nan 0.000 0.436 402 Y N 1.592 121.911 120.300 0.030 0.000 2.409 402 Y HA 0.464 5.013 4.550 -0.001 0.000 0.343 402 Y C 0.088 175.985 175.900 -0.005 0.000 0.973 402 Y CA -1.051 57.057 58.100 0.013 0.000 1.064 402 Y CB 1.654 40.109 38.460 -0.008 0.000 1.207 402 Y HN 0.665 nan 8.280 nan 0.000 0.452 403 D N 3.790 124.282 120.400 0.153 0.000 2.325 403 D HA 0.168 4.807 4.640 -0.001 0.000 0.251 403 D C 0.171 176.503 176.300 0.054 0.000 1.196 403 D CA -0.145 53.903 54.000 0.080 0.000 0.866 403 D CB 0.477 41.315 40.800 0.064 0.000 1.101 403 D HN 0.576 nan 8.370 nan 0.000 0.476 404 I N 1.060 121.611 120.570 -0.032 0.000 3.816 404 I HA 0.195 4.364 4.170 -0.001 0.000 0.334 404 I C 1.143 177.156 176.117 -0.174 0.000 1.551 404 I CA -0.468 60.775 61.300 -0.096 0.000 1.153 404 I CB 0.174 38.027 38.000 -0.245 0.000 1.197 404 I HN 0.205 nan 8.210 nan 0.000 0.439 405 S N -0.359 115.282 115.700 -0.098 0.000 2.423 405 S HA 0.023 4.492 4.470 -0.001 0.000 0.231 405 S C 0.969 175.533 174.600 -0.061 0.000 1.014 405 S CA 0.566 58.716 58.200 -0.084 0.000 0.965 405 S CB -0.269 62.921 63.200 -0.016 0.000 0.785 405 S HN 0.588 nan 8.310 nan 0.000 0.495 406 Q N 0.482 120.261 119.800 -0.035 0.000 2.351 406 Q HA 0.447 4.787 4.340 -0.001 0.000 0.273 406 Q C -2.170 173.825 176.000 -0.008 0.000 1.077 406 Q CA -2.396 53.398 55.803 -0.016 0.000 0.843 406 Q CB 1.060 29.798 28.738 0.001 0.000 1.367 406 Q HN -0.011 nan 8.270 nan 0.000 0.449 407 P HA -0.196 nan 4.420 nan 0.000 0.216 407 P C -0.128 177.174 177.300 0.005 0.000 1.157 407 P CA 1.412 64.501 63.100 -0.017 0.000 0.880 407 P CB 0.314 31.991 31.700 -0.037 0.000 0.791 408 E N 0.171 120.377 120.200 0.009 0.000 2.223 408 E HA 0.163 4.513 4.350 -0.001 0.000 0.282 408 E C -2.277 174.361 176.600 0.064 0.000 1.046 408 E CA -2.549 53.868 56.400 0.029 0.000 0.857 408 E CB 0.043 29.754 29.700 0.018 0.000 1.055 408 E HN 0.071 nan 8.360 nan 0.000 0.409 409 P HA 0.124 nan 4.420 nan 0.000 0.271 409 P C -1.401 176.019 177.300 0.199 0.000 1.218 409 P CA -0.325 62.853 63.100 0.130 0.000 0.780 409 P CB 0.610 32.342 31.700 0.054 0.000 0.901 410 K N 2.854 123.388 120.400 0.223 0.000 2.358 410 K HA 0.412 4.732 4.320 -0.001 0.000 0.260 410 K C -1.326 175.372 176.600 0.163 0.000 0.956 410 K CA -0.852 55.540 56.287 0.175 0.000 0.834 410 K CB 0.318 32.872 32.500 0.091 0.000 1.102 410 K HN 0.227 nan 8.250 nan 0.000 0.431 411 L N 6.419 127.674 121.223 0.052 0.000 2.418 411 L HA 0.224 4.564 4.340 -0.001 0.000 0.274 411 L C -0.065 176.706 176.870 -0.165 0.000 1.135 411 L CA 0.478 55.141 54.840 -0.295 0.000 0.870 411 L CB 0.132 42.019 42.059 -0.287 0.000 1.154 411 L HN 0.932 nan 8.230 nan 0.000 0.462 412 L N 4.927 126.044 121.223 -0.178 0.000 2.221 412 L HA 0.265 4.605 4.340 -0.001 0.000 0.202 412 L C 0.826 177.652 176.870 -0.074 0.000 1.074 412 L CA 0.233 55.030 54.840 -0.071 0.000 0.795 412 L CB -0.238 41.818 42.059 -0.006 0.000 0.960 412 L HN 0.787 nan 8.230 nan 0.000 0.458 413 R N -1.555 118.876 120.500 -0.116 0.000 2.774 413 R HA 0.394 4.733 4.340 -0.001 0.000 0.279 413 R C -1.590 174.641 176.300 -0.114 0.000 1.022 413 R CA -0.698 55.350 56.100 -0.086 0.000 0.855 413 R CB 1.197 31.475 30.300 -0.037 0.000 1.279 413 R HN -0.309 nan 8.270 nan 0.000 0.485 414 T N 1.861 116.362 114.554 -0.088 0.000 2.848 414 T HA 0.494 4.843 4.350 -0.001 0.000 0.285 414 T C -0.244 174.408 174.700 -0.081 0.000 0.995 414 T CA -0.641 61.406 62.100 -0.089 0.000 0.970 414 T CB 1.022 69.844 68.868 -0.077 0.000 0.976 414 T HN 0.385 nan 8.240 nan 0.000 0.441 415 I N 3.336 123.839 120.570 -0.110 0.000 2.291 415 I HA 0.248 4.418 4.170 -0.001 0.000 0.290 415 I C 0.435 176.460 176.117 -0.153 0.000 1.050 415 I CA -0.704 60.504 61.300 -0.154 0.000 1.245 415 I CB 0.686 38.519 38.000 -0.279 0.000 1.405 415 I HN 0.392 nan 8.210 nan 0.000 0.478 416 E N 4.656 124.797 120.200 -0.099 0.000 2.313 416 E HA 0.242 4.591 4.350 -0.001 0.000 0.276 416 E C 0.894 177.455 176.600 -0.066 0.000 1.031 416 E CA 0.047 56.403 56.400 -0.074 0.000 0.857 416 E CB 1.539 31.212 29.700 -0.046 0.000 1.040 416 E HN 0.867 nan 8.360 nan 0.000 0.408 417 G N 2.574 111.342 108.800 -0.053 0.000 2.221 417 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.265 417 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.265 417 G C 0.916 175.821 174.900 0.008 0.000 1.041 417 G CA 0.471 45.558 45.100 -0.021 0.000 0.807 417 G HN 0.595 nan 8.290 nan 0.000 0.502 418 A N -1.394 121.390 122.820 -0.059 0.000 2.121 418 A HA 0.665 4.985 4.320 -0.001 0.000 0.218 418 A C 1.520 179.268 177.584 0.272 0.000 1.154 418 A CA 2.127 54.133 52.037 -0.051 0.000 0.679 418 A CB 0.023 18.813 19.000 -0.349 0.000 0.795 418 A HN 2.413 nan 8.150 nan 0.000 0.458 419 A N -1.856 121.065 122.820 0.169 0.000 2.601 419 A HA 0.601 4.920 4.320 -0.001 0.000 0.291 419 A C 0.054 177.694 177.584 0.093 0.000 1.075 419 A CA -0.085 52.072 52.037 0.201 0.000 0.671 419 A CB 0.163 19.223 19.000 0.100 0.000 1.277 419 A HN 0.082 nan 8.150 nan 0.000 0.417 420 E N -0.250 119.999 120.200 0.082 0.000 2.166 420 E HA 0.347 4.697 4.350 -0.001 0.000 0.192 420 E C 0.515 177.115 176.600 0.001 0.000 0.967 420 E CA 0.952 57.376 56.400 0.040 0.000 0.840 420 E CB 0.453 30.189 29.700 0.061 0.000 0.795 420 E HN 0.886 nan 8.360 nan 0.000 0.470 421 A N 1.339 124.149 122.820 -0.017 0.000 3.307 421 A HA 0.294 4.614 4.320 -0.001 0.000 0.289 421 A C -0.763 176.760 177.584 -0.103 0.000 1.138 421 A CA -0.426 51.574 52.037 -0.062 0.000 0.860 421 A CB 0.971 19.954 19.000 -0.029 0.000 1.318 421 A HN 0.000 nan 8.150 nan 0.000 0.551 422 S N 0.900 116.534 115.700 -0.109 0.000 2.472 422 S HA 0.709 5.179 4.470 -0.001 0.000 0.303 422 S C 0.200 174.698 174.600 -0.169 0.000 1.099 422 S CA -0.482 57.640 58.200 -0.130 0.000 1.077 422 S CB 0.693 63.845 63.200 -0.080 0.000 1.031 422 S HN 0.565 nan 8.310 nan 0.000 0.487 423 L N 3.796 124.889 121.223 -0.218 0.000 3.014 423 L HA 0.466 4.806 4.340 -0.001 0.000 0.263 423 L C 0.296 177.077 176.870 -0.148 0.000 1.207 423 L CA -0.007 54.686 54.840 -0.246 0.000 1.017 423 L CB 0.318 42.089 42.059 -0.480 0.000 1.360 423 L HN 0.613 nan 8.230 nan 0.000 0.560 424 Q N 0.971 120.709 119.800 -0.103 0.000 2.281 424 Q HA 0.477 4.816 4.340 -0.001 0.000 0.263 424 Q C -2.030 173.957 176.000 -0.021 0.000 0.989 424 Q CA -0.159 55.617 55.803 -0.045 0.000 0.852 424 Q CB 3.643 32.351 28.738 -0.050 0.000 1.337 424 Q HN -0.060 nan 8.270 nan 0.000 0.418 425 V N 3.597 123.510 119.914 -0.002 0.000 2.876 425 V HA 0.636 4.755 4.120 -0.001 0.000 0.312 425 V C -1.692 174.395 176.094 -0.011 0.000 1.085 425 V CA -0.137 62.153 62.300 -0.016 0.000 0.945 425 V CB 2.416 34.199 31.823 -0.066 0.000 1.017 425 V HN 0.913 nan 8.190 nan 0.000 0.428 426 Q N 4.069 123.874 119.800 0.009 0.000 2.345 426 Q HA 0.499 4.839 4.340 -0.001 0.000 0.275 426 Q C -1.692 174.358 176.000 0.083 0.000 1.063 426 Q CA -0.480 55.363 55.803 0.065 0.000 0.819 426 Q CB 3.030 31.838 28.738 0.117 0.000 1.356 426 Q HN 0.703 nan 8.270 nan 0.000 0.418 427 F N 0.922 120.959 119.950 0.145 0.000 2.418 427 F HA 0.114 4.640 4.527 -0.001 0.000 0.341 427 F C 1.049 177.012 175.800 0.272 0.000 1.120 427 F CA -0.203 57.904 58.000 0.179 0.000 1.232 427 F CB 0.589 39.635 39.000 0.077 0.000 1.175 427 F HN 0.447 nan 8.300 nan 0.000 0.569 428 H N 3.752 123.126 119.070 0.507 0.000 2.928 428 H HA 0.097 4.653 4.556 -0.001 0.000 0.338 428 H C -2.236 173.238 175.328 0.243 0.000 1.047 428 H CA -1.388 54.901 56.048 0.400 0.000 1.435 428 H CB 0.922 30.918 29.762 0.389 0.000 1.428 428 H HN 0.224 nan 8.280 nan 0.000 0.590 429 P HA -0.049 nan 4.420 nan 0.000 0.271 429 P C 0.620 178.062 177.300 0.236 0.000 1.216 429 P CA 0.050 63.248 63.100 0.162 0.000 0.776 429 P CB 0.930 32.656 31.700 0.043 0.000 0.881 430 V N 0.157 120.151 119.914 0.133 0.000 3.250 430 V HA 0.361 4.480 4.120 -0.001 0.000 0.240 430 V C 1.049 177.178 176.094 0.059 0.000 1.275 430 V CA 0.878 63.239 62.300 0.102 0.000 1.206 430 V CB -0.990 30.878 31.823 0.075 0.000 0.976 430 V HN 0.543 nan 8.190 nan 0.000 0.467 431 G N 0.000 108.823 108.800 0.038 0.000 5.446 431 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 431 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 431 G CA 0.000 45.114 45.100 0.023 0.000 0.502 431 G HN 0.000 nan 8.290 nan 0.000 0.925