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 2agy_1_A DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.305 176.300 0.008 0.000 0.893 73 R CA 0.000 56.103 56.100 0.006 0.000 0.921 73 R CB 0.000 30.304 30.300 0.006 0.000 0.687 74 E N 1.271 121.476 120.200 0.008 0.000 2.349 74 E HA 0.553 4.905 4.350 0.003 0.000 0.265 74 E C -0.600 176.009 176.600 0.014 0.000 1.064 74 E CA -0.633 55.773 56.400 0.010 0.000 0.886 74 E CB 1.723 31.427 29.700 0.007 0.000 1.036 74 E HN 0.312 nan 8.360 nan 0.000 0.413 75 V N 3.199 123.126 119.914 0.020 0.000 2.577 75 V HA 0.135 4.257 4.120 0.003 0.000 0.303 75 V C -0.690 175.426 176.094 0.038 0.000 1.042 75 V CA -0.901 61.414 62.300 0.026 0.000 0.872 75 V CB 1.587 33.426 31.823 0.026 0.000 0.998 75 V HN 0.491 nan 8.190 nan 0.000 0.423 76 L N 5.825 127.070 121.223 0.038 0.000 2.410 76 L HA 0.597 4.938 4.340 0.003 0.000 0.273 76 L C 0.533 177.446 176.870 0.072 0.000 1.144 76 L CA 1.000 55.872 54.840 0.052 0.000 0.863 76 L CB 0.964 43.048 42.059 0.042 0.000 1.140 76 L HN 0.954 nan 8.230 nan 0.000 0.463 77 T N 1.912 116.542 114.554 0.128 0.000 2.908 77 T HA 0.903 5.255 4.350 0.003 0.000 0.290 77 T C 0.057 174.869 174.700 0.186 0.000 1.034 77 T CA -0.257 61.930 62.100 0.145 0.000 1.010 77 T CB 1.612 70.595 68.868 0.191 0.000 1.068 77 T HN 0.784 nan 8.240 nan 0.000 0.481 78 G N -1.052 107.769 108.800 0.036 0.000 2.971 78 G HA2 0.604 4.566 3.960 0.003 0.000 0.235 78 G HA3 0.604 4.566 3.960 0.003 0.000 0.235 78 G C 0.814 175.549 174.900 -0.275 0.000 1.351 78 G CA -0.569 44.532 45.100 0.002 0.000 1.039 78 G HN 1.962 nan 8.290 nan 0.000 0.563 79 G N -1.539 107.166 108.800 -0.158 0.000 2.148 79 G HA2 -0.220 3.742 3.960 0.003 0.000 0.254 79 G HA3 -0.220 3.742 3.960 0.003 0.000 0.254 79 G C 0.339 175.106 174.900 -0.223 0.000 0.981 79 G CA 0.502 45.493 45.100 -0.183 0.000 0.670 79 G HN 0.787 nan 8.290 nan 0.000 0.528 80 H N 0.435 119.526 119.070 0.034 0.000 2.505 80 H HA 0.559 5.116 4.556 0.001 0.000 0.351 80 H C 0.499 175.847 175.328 0.033 0.000 1.151 80 H CA 0.472 56.537 56.048 0.028 0.000 1.339 80 H CB 1.417 31.193 29.762 0.024 0.000 1.483 80 H HN 0.223 nan 8.280 nan 0.000 0.558 81 S N 0.564 116.361 115.700 0.162 0.000 2.672 81 S HA 0.173 4.645 4.470 0.003 0.000 0.276 81 S C 0.284 174.930 174.600 0.077 0.000 1.207 81 S CA -0.903 57.357 58.200 0.100 0.000 1.002 81 S CB 1.471 64.713 63.200 0.070 0.000 0.998 81 S HN 0.297 nan 8.310 nan 0.000 0.542 82 V N 2.964 122.909 119.914 0.051 0.000 2.720 82 V HA -0.027 4.095 4.120 0.003 0.000 0.307 82 V C 1.590 177.680 176.094 -0.006 0.000 1.071 82 V CA 0.751 63.057 62.300 0.011 0.000 1.199 82 V CB 0.869 32.694 31.823 0.003 0.000 0.900 82 V HN 1.130 nan 8.190 nan 0.000 0.494 83 S N 2.978 118.661 115.700 -0.028 0.000 2.527 83 S HA 0.252 4.724 4.470 0.003 0.000 0.222 83 S C 0.673 175.250 174.600 -0.040 0.000 0.985 83 S CA 0.336 58.517 58.200 -0.031 0.000 0.921 83 S CB 0.104 63.280 63.200 -0.041 0.000 0.772 83 S HN 1.070 nan 8.310 nan 0.000 0.529 84 A N 2.500 125.288 122.820 -0.053 0.000 2.337 84 A HA 0.783 5.104 4.320 0.003 0.000 0.331 84 A C -2.733 174.814 177.584 -0.062 0.000 1.137 84 A CA -2.326 49.674 52.037 -0.062 0.000 0.807 84 A CB 0.668 19.620 19.000 -0.081 0.000 1.250 84 A HN 0.272 nan 8.150 nan 0.000 0.468 85 P HA 0.055 nan 4.420 nan 0.000 0.269 85 P C 0.239 177.479 177.300 -0.100 0.000 1.215 85 P CA 0.109 63.169 63.100 -0.067 0.000 0.780 85 P CB 0.596 32.266 31.700 -0.049 0.000 0.898 86 Q N 1.091 120.792 119.800 -0.166 0.000 2.133 86 Q HA -0.233 4.109 4.340 0.003 0.000 0.208 86 Q C 1.899 177.787 176.000 -0.187 0.000 0.991 86 Q CA 2.025 57.599 55.803 -0.383 0.000 0.867 86 Q CB -0.178 28.211 28.738 -0.582 0.000 0.911 86 Q HN 0.659 nan 8.270 nan 0.000 0.417 87 E N 0.087 120.261 120.200 -0.044 0.000 2.401 87 E HA -0.170 4.182 4.350 0.003 0.000 0.199 87 E C 0.833 177.551 176.600 0.196 0.000 1.023 87 E CA 0.945 57.402 56.400 0.095 0.000 0.859 87 E CB -0.079 29.664 29.700 0.072 0.000 0.780 87 E HN 0.281 nan 8.360 nan 0.000 0.523 88 N N 0.522 119.264 118.700 0.069 0.000 2.353 88 N HA 0.069 4.811 4.740 0.003 0.000 0.185 88 N C -0.195 175.382 175.510 0.113 0.000 1.098 88 N CA 0.165 53.193 53.050 -0.037 0.000 0.872 88 N CB 0.314 38.696 38.487 -0.176 0.000 0.970 88 N HN 0.128 nan 8.380 nan 0.000 0.467 89 R N 0.735 121.338 120.500 0.171 0.000 2.404 89 R HA 0.507 4.849 4.340 0.003 0.000 0.291 89 R C 0.147 176.523 176.300 0.126 0.000 1.025 89 R CA -0.431 55.711 56.100 0.070 0.000 0.991 89 R CB 1.420 31.734 30.300 0.024 0.000 1.053 89 R HN 0.127 nan 8.270 nan 0.000 0.479 90 I N -1.622 118.860 120.570 -0.146 0.000 3.042 90 I HA 0.517 4.689 4.170 0.003 0.000 0.310 90 I C -1.381 174.412 176.117 -0.540 0.000 1.117 90 I CA -1.304 59.874 61.300 -0.203 0.000 1.003 90 I CB 2.046 39.925 38.000 -0.203 0.000 1.228 90 I HN 0.424 nan 8.210 nan 0.000 0.443 91 Y N 2.930 123.230 120.300 0.001 0.000 2.332 91 Y HA 0.576 5.127 4.550 0.002 0.000 0.326 91 Y C -0.554 175.345 175.900 -0.001 0.000 0.978 91 Y CA -0.898 57.207 58.100 0.008 0.000 1.205 91 Y CB 2.106 40.555 38.460 -0.018 0.000 1.131 91 Y HN 0.274 nan 8.280 nan 0.000 0.462 92 V N 5.231 125.215 119.914 0.117 0.000 2.333 92 V HA 0.233 4.354 4.120 0.003 0.000 0.274 92 V C -0.024 176.077 176.094 0.013 0.000 1.028 92 V CA -0.720 61.623 62.300 0.072 0.000 0.851 92 V CB 1.092 32.991 31.823 0.126 0.000 1.000 92 V HN 0.706 nan 8.190 nan 0.000 0.456 93 M N 4.876 124.457 119.600 -0.031 0.000 2.264 93 M HA 0.319 4.801 4.480 0.003 0.000 0.340 93 M C -0.337 175.876 176.300 -0.145 0.000 1.420 93 M CA -0.101 55.142 55.300 -0.095 0.000 1.254 93 M CB 0.048 32.589 32.600 -0.098 0.000 1.575 93 M HN 0.563 nan 8.290 nan 0.000 0.452 94 D N 2.373 122.647 120.400 -0.209 0.000 2.380 94 D HA 0.163 4.804 4.640 0.003 0.000 0.230 94 D C 0.865 177.069 176.300 -0.161 0.000 1.154 94 D CA 0.168 54.050 54.000 -0.198 0.000 0.859 94 D CB 1.011 41.623 40.800 -0.313 0.000 1.045 94 D HN 0.753 nan 8.370 nan 0.000 0.495 95 S N 2.210 117.832 115.700 -0.130 0.000 2.423 95 S HA -0.130 4.342 4.470 0.003 0.000 0.231 95 S C 1.129 175.697 174.600 -0.053 0.000 1.014 95 S CA 0.460 58.595 58.200 -0.108 0.000 0.965 95 S CB -0.419 62.732 63.200 -0.082 0.000 0.785 95 S HN 0.499 nan 8.310 nan 0.000 0.495 96 V N 1.622 121.525 119.914 -0.018 0.000 5.691 96 V HA -0.238 3.883 4.120 0.003 0.000 0.288 96 V C 0.798 176.913 176.094 0.035 0.000 0.615 96 V CA 1.005 63.322 62.300 0.028 0.000 0.619 96 V CB -3.003 28.844 31.823 0.040 0.000 0.296 96 V HN 0.620 nan 8.190 nan 0.000 0.834 97 F N 0.582 120.470 119.950 -0.103 0.000 2.202 97 F HA -0.191 4.338 4.527 0.003 0.000 0.301 97 F C 2.079 177.802 175.800 -0.128 0.000 1.082 97 F CA 2.409 60.340 58.000 -0.115 0.000 1.313 97 F CB 0.071 39.001 39.000 -0.116 0.000 1.024 97 F HN 0.335 nan 8.300 nan 0.000 0.495 98 M N -1.025 118.519 119.600 -0.094 0.000 2.358 98 M HA -0.130 4.352 4.480 0.003 0.000 0.264 98 M C 0.115 175.951 176.300 -0.773 0.000 1.064 98 M CA 1.460 56.542 55.300 -0.363 0.000 1.093 98 M CB -0.881 31.545 32.600 -0.290 0.000 1.401 98 M HN 0.123 nan 8.290 nan 0.000 0.440 99 H N -0.488 118.542 119.070 -0.066 0.000 2.597 99 H HA 0.182 4.742 4.556 0.006 0.000 0.225 99 H C 0.614 175.911 175.328 -0.050 0.000 1.422 99 H CA -0.395 55.624 56.048 -0.048 0.000 1.335 99 H CB 0.306 30.060 29.762 -0.014 0.000 1.783 99 H HN 0.092 nan 8.280 nan 0.000 0.513 100 L N 2.027 123.213 121.223 -0.062 0.000 2.362 100 L HA -0.073 4.268 4.340 0.003 0.000 0.219 100 L C 2.232 179.106 176.870 0.006 0.000 1.134 100 L CA 1.685 56.451 54.840 -0.123 0.000 0.807 100 L CB -0.326 41.543 42.059 -0.317 0.000 0.927 100 L HN 0.422 nan 8.230 nan 0.000 0.447 101 T N -4.154 110.513 114.554 0.189 0.000 3.113 101 T HA -0.097 4.254 4.350 0.003 0.000 0.263 101 T C 1.226 175.997 174.700 0.118 0.000 1.143 101 T CA 0.836 63.078 62.100 0.236 0.000 1.090 101 T CB -0.300 68.689 68.868 0.202 0.000 0.922 101 T HN 0.501 nan 8.240 nan 0.000 0.521 102 E N 1.846 122.093 120.200 0.078 0.000 2.989 102 E HA 0.220 4.572 4.350 0.003 0.000 0.207 102 E C -0.067 176.543 176.600 0.017 0.000 0.989 102 E CA -0.374 56.059 56.400 0.055 0.000 1.186 102 E CB 0.463 30.200 29.700 0.062 0.000 1.141 102 E HN 0.640 nan 8.360 nan 0.000 0.454 103 S N 1.256 116.938 115.700 -0.029 0.000 2.576 103 S HA 0.238 4.710 4.470 0.003 0.000 0.272 103 S C 0.227 174.778 174.600 -0.083 0.000 1.352 103 S CA -0.435 57.718 58.200 -0.080 0.000 1.021 103 S CB 1.093 64.212 63.200 -0.134 0.000 0.887 103 S HN 0.390 nan 8.310 nan 0.000 0.542 104 R N -0.459 119.958 120.500 -0.138 0.000 2.712 104 R HA 0.484 4.825 4.340 0.003 0.000 0.272 104 R C -2.254 173.910 176.300 -0.226 0.000 1.032 104 R CA -0.896 55.115 56.100 -0.149 0.000 0.874 104 R CB 0.433 30.689 30.300 -0.074 0.000 1.256 104 R HN 0.500 nan 8.270 nan 0.000 0.468 105 V N 1.691 121.508 119.914 -0.161 0.000 2.394 105 V HA 0.410 4.532 4.120 0.003 0.000 0.282 105 V C -0.037 176.052 176.094 -0.010 0.000 1.031 105 V CA -0.621 61.619 62.300 -0.100 0.000 0.881 105 V CB 0.939 32.744 31.823 -0.029 0.000 0.982 105 V HN 0.661 nan 8.190 nan 0.000 0.451 106 H N 2.391 121.491 119.070 0.050 0.000 2.467 106 H HA 0.579 5.136 4.556 0.003 0.000 0.326 106 H C -0.661 174.572 175.328 -0.159 0.000 1.094 106 H CA -0.880 55.165 56.048 -0.005 0.000 1.253 106 H CB 1.935 31.863 29.762 0.277 0.000 1.439 106 H HN 0.474 nan 8.280 nan 0.000 0.479 107 V N 4.769 124.452 119.914 -0.384 0.000 2.394 107 V HA 0.197 4.319 4.120 0.003 0.000 0.282 107 V C -0.684 175.021 176.094 -0.648 0.000 1.031 107 V CA -0.557 61.437 62.300 -0.511 0.000 0.881 107 V CB 0.222 31.768 31.823 -0.462 0.000 0.982 107 V HN 0.654 nan 8.190 nan 0.000 0.451 108 Y N 1.341 121.422 120.300 -0.365 0.000 2.570 108 Y HA 0.450 5.003 4.550 0.004 0.000 0.345 108 Y C 0.084 175.878 175.900 -0.176 0.000 1.014 108 Y CA -0.923 57.044 58.100 -0.221 0.000 1.063 108 Y CB 1.828 40.225 38.460 -0.105 0.000 1.272 108 Y HN 0.558 nan 8.280 nan 0.000 0.477 109 D N 1.420 121.853 120.400 0.054 0.000 2.347 109 D HA 0.013 4.655 4.640 0.003 0.000 0.235 109 D C 0.327 176.635 176.300 0.013 0.000 1.149 109 D CA -0.247 53.739 54.000 -0.023 0.000 0.850 109 D CB 0.653 41.410 40.800 -0.072 0.000 1.061 109 D HN 0.614 nan 8.370 nan 0.000 0.487 110 Y N 1.856 122.175 120.300 0.032 0.000 2.509 110 Y HA -0.067 4.485 4.550 0.003 0.000 0.293 110 Y C 1.948 177.867 175.900 0.032 0.000 1.133 110 Y CA 1.264 59.376 58.100 0.020 0.000 1.283 110 Y CB -0.767 37.713 38.460 0.034 0.000 1.001 110 Y HN 0.292 nan 8.280 nan 0.000 0.555 111 T N -1.606 112.657 114.554 -0.485 0.000 3.023 111 T HA -0.067 4.285 4.350 0.003 0.000 0.266 111 T C 1.002 175.641 174.700 -0.102 0.000 1.093 111 T CA 1.085 63.001 62.100 -0.308 0.000 1.129 111 T CB -0.455 68.187 68.868 -0.377 0.000 0.899 111 T HN 0.627 nan 8.240 nan 0.000 0.491 112 N N -0.469 118.189 118.700 -0.070 0.000 2.036 112 N HA 0.240 4.981 4.740 0.003 0.000 0.228 112 N C 1.310 176.830 175.510 0.018 0.000 1.368 112 N CA 0.346 53.382 53.050 -0.023 0.000 0.846 112 N CB -0.046 38.421 38.487 -0.033 0.000 1.145 112 N HN 0.503 nan 8.380 nan 0.000 0.502 113 G N 0.841 109.670 108.800 0.048 0.000 2.162 113 G HA2 -0.376 3.586 3.960 0.003 0.000 0.260 113 G HA3 -0.376 3.586 3.960 0.003 0.000 0.260 113 G C -0.142 174.907 174.900 0.248 0.000 0.976 113 G CA 0.570 45.736 45.100 0.109 0.000 0.655 113 G HN 0.684 nan 8.290 nan 0.000 0.533 114 K N 0.000 120.498 120.400 0.163 0.000 2.368 114 K HA 0.457 4.779 4.320 0.003 0.000 0.282 114 K C -0.008 176.643 176.600 0.085 0.000 1.035 114 K CA -0.865 55.497 56.287 0.126 0.000 0.973 114 K CB 0.110 32.628 32.500 0.030 0.000 0.957 114 K HN 0.083 nan 8.250 nan 0.000 0.474 115 F N 5.903 125.736 119.950 -0.196 0.000 2.504 115 F HA 0.099 4.628 4.527 0.003 0.000 0.369 115 F C 0.375 175.970 175.800 -0.341 0.000 1.082 115 F CA 0.004 57.650 58.000 -0.591 0.000 1.216 115 F CB 0.455 39.138 39.000 -0.527 0.000 1.108 115 F HN 0.536 nan 8.300 nan 0.000 0.554 116 L N 5.051 125.816 121.223 -0.763 0.000 2.575 116 L HA 0.471 4.813 4.340 0.003 0.000 0.228 116 L C 1.027 177.628 176.870 -0.448 0.000 1.075 116 L CA 0.397 54.973 54.840 -0.439 0.000 0.867 116 L CB -0.257 41.601 42.059 -0.336 0.000 1.097 116 L HN 0.858 nan 8.230 nan 0.000 0.485 117 G N 0.450 108.722 108.800 -0.880 0.000 2.343 117 G HA2 0.405 4.367 3.960 0.003 0.000 0.289 117 G HA3 0.405 4.367 3.960 0.003 0.000 0.289 117 G C -1.679 172.940 174.900 -0.467 0.000 1.295 117 G CA -0.249 44.587 45.100 -0.439 0.000 0.869 117 G HN -0.036 nan 8.290 nan 0.000 0.522 118 M N -1.950 117.596 119.600 -0.090 0.000 2.682 118 M HA 0.825 5.307 4.480 0.003 0.000 0.272 118 M C -1.560 174.728 176.300 -0.020 0.000 1.232 118 M CA -0.968 54.343 55.300 0.018 0.000 0.849 118 M CB 1.827 34.586 32.600 0.265 0.000 1.695 118 M HN 0.864 nan 8.290 nan 0.000 0.481 119 V N 2.051 121.894 119.914 -0.117 0.000 2.483 119 V HA 0.702 4.824 4.120 0.003 0.000 0.297 119 V C -2.381 173.542 176.094 -0.284 0.000 1.027 119 V CA -1.235 60.828 62.300 -0.396 0.000 0.855 119 V CB 2.028 33.425 31.823 -0.710 0.000 0.995 119 V HN 0.821 nan 8.190 nan 0.000 0.424 120 P HA 0.220 nan 4.420 nan 0.000 0.276 120 P C 0.181 177.452 177.300 -0.049 0.000 1.230 120 P CA 0.047 63.127 63.100 -0.032 0.000 0.776 120 P CB 1.106 32.867 31.700 0.102 0.000 0.888 121 T N -0.893 113.636 114.554 -0.043 0.000 3.393 121 T HA 0.534 4.886 4.350 0.003 0.000 0.298 121 T C 0.720 175.373 174.700 -0.079 0.000 1.004 121 T CA 0.288 62.355 62.100 -0.056 0.000 0.956 121 T CB -0.445 68.364 68.868 -0.099 0.000 1.182 121 T HN 0.609 nan 8.240 nan 0.000 0.497 122 A N 1.890 124.687 122.820 -0.038 0.000 5.584 122 A HA -0.167 4.154 4.320 0.003 0.000 0.303 122 A C -0.037 177.541 177.584 -0.009 0.000 1.923 122 A CA 0.800 52.805 52.037 -0.053 0.000 0.717 122 A CB -1.753 17.057 19.000 -0.316 0.000 1.281 122 A HN 1.136 nan 8.150 nan 0.000 0.379 123 F N 2.400 122.260 119.950 -0.150 0.000 2.444 123 F HA 0.488 5.016 4.527 0.002 0.000 0.360 123 F C 0.970 176.737 175.800 -0.055 0.000 1.106 123 F CA 0.545 58.499 58.000 -0.076 0.000 1.170 123 F CB -0.139 38.837 39.000 -0.041 0.000 1.113 123 F HN 1.018 nan 8.300 nan 0.000 0.521 124 N N 3.669 121.994 118.700 -0.624 0.000 2.688 124 N HA -0.183 4.559 4.740 0.003 0.000 0.258 124 N C -0.157 175.256 175.510 -0.161 0.000 1.016 124 N CA 0.748 53.505 53.050 -0.489 0.000 0.747 124 N CB -0.931 37.129 38.487 -0.712 0.000 0.895 124 N HN 0.992 nan 8.380 nan 0.000 0.543 125 G N 0.685 109.398 108.800 -0.145 0.000 2.544 125 G HA2 0.284 4.246 3.960 0.003 0.000 0.242 125 G HA3 0.284 4.246 3.960 0.003 0.000 0.242 125 G C -0.433 174.421 174.900 -0.076 0.000 1.247 125 G CA -0.265 44.787 45.100 -0.079 0.000 0.840 125 G HN 0.609 nan 8.290 nan 0.000 0.578 126 H N -1.062 117.886 119.070 -0.204 0.000 2.731 126 H HA 0.645 5.203 4.556 0.003 0.000 0.368 126 H C -0.940 174.352 175.328 -0.060 0.000 1.168 126 H CA -0.658 55.298 56.048 -0.153 0.000 1.181 126 H CB 2.602 32.208 29.762 -0.260 0.000 1.743 126 H HN 0.415 nan 8.280 nan 0.000 0.547 127 V N 1.722 121.801 119.914 0.275 0.000 3.012 127 V HA 0.324 4.446 4.120 0.003 0.000 0.307 127 V C -1.606 174.677 176.094 0.315 0.000 1.166 127 V CA -0.419 62.060 62.300 0.298 0.000 0.974 127 V CB 2.473 34.335 31.823 0.065 0.000 1.040 127 V HN 0.998 nan 8.190 nan 0.000 0.428 128 Q N 3.491 123.401 119.800 0.183 0.000 2.534 128 Q HA 0.779 5.121 4.340 0.003 0.000 0.290 128 Q C -2.176 173.674 176.000 -0.250 0.000 0.991 128 Q CA -0.922 54.848 55.803 -0.055 0.000 0.783 128 Q CB 2.387 31.054 28.738 -0.118 0.000 1.470 128 Q HN 0.486 nan 8.270 nan 0.000 0.406 129 V N 1.780 121.468 119.914 -0.376 0.000 2.547 129 V HA 0.398 4.520 4.120 0.003 0.000 0.299 129 V C 0.213 176.020 176.094 -0.478 0.000 1.040 129 V CA -0.446 61.518 62.300 -0.559 0.000 0.913 129 V CB 1.530 32.917 31.823 -0.726 0.000 0.992 129 V HN 0.914 nan 8.190 nan 0.000 0.449 130 S N 3.330 118.644 115.700 -0.643 0.000 2.563 130 S HA 0.030 4.502 4.470 0.003 0.000 0.284 130 S C 0.959 175.443 174.600 -0.194 0.000 1.331 130 S CA -0.246 57.704 58.200 -0.417 0.000 1.047 130 S CB 0.238 63.189 63.200 -0.415 0.000 0.859 130 S HN 0.695 nan 8.310 nan 0.000 0.514 131 N N 2.147 120.802 118.700 -0.074 0.000 2.289 131 N HA -0.120 4.622 4.740 0.003 0.000 0.184 131 N C 1.106 176.604 175.510 -0.019 0.000 1.016 131 N CA 1.529 54.557 53.050 -0.037 0.000 0.872 131 N CB -0.547 37.939 38.487 -0.001 0.000 0.973 131 N HN 0.942 nan 8.380 nan 0.000 0.433 132 D N -1.081 119.308 120.400 -0.018 0.000 2.349 132 D HA 0.074 4.716 4.640 0.003 0.000 0.224 132 D C 1.235 177.551 176.300 0.026 0.000 1.029 132 D CA 0.741 54.745 54.000 0.006 0.000 0.879 132 D CB -0.443 40.362 40.800 0.008 0.000 0.906 132 D HN 0.212 nan 8.370 nan 0.000 0.528 133 G N 0.543 109.341 108.800 -0.003 0.000 2.179 133 G HA2 -0.392 3.570 3.960 0.003 0.000 0.260 133 G HA3 -0.392 3.570 3.960 0.003 0.000 0.260 133 G C 1.102 176.089 174.900 0.144 0.000 0.977 133 G CA 0.569 45.732 45.100 0.104 0.000 0.641 133 G HN 0.480 nan 8.290 nan 0.000 0.533 134 K N -0.652 119.761 120.400 0.021 0.000 2.262 134 K HA 0.144 4.466 4.320 0.003 0.000 0.200 134 K C 0.817 177.412 176.600 -0.009 0.000 1.049 134 K CA 0.660 56.966 56.287 0.032 0.000 0.979 134 K CB 0.133 32.644 32.500 0.017 0.000 0.773 134 K HN 0.177 nan 8.250 nan 0.000 0.474 135 K N 0.718 121.038 120.400 -0.133 0.000 2.443 135 K HA 0.437 4.759 4.320 0.003 0.000 0.251 135 K C -0.662 175.709 176.600 -0.382 0.000 0.972 135 K CA -0.593 55.586 56.287 -0.181 0.000 0.833 135 K CB 2.237 34.644 32.500 -0.155 0.000 1.317 135 K HN -0.098 nan 8.250 nan 0.000 0.441 136 I N 1.988 122.429 120.570 -0.215 0.000 2.377 136 I HA 0.344 4.516 4.170 0.003 0.000 0.293 136 I C -0.668 175.422 176.117 -0.044 0.000 0.987 136 I CA -0.888 60.258 61.300 -0.257 0.000 1.185 136 I CB 0.908 38.833 38.000 -0.125 0.000 1.341 136 I HN 0.377 nan 8.210 nan 0.000 0.455 137 Y N 3.563 123.912 120.300 0.082 0.000 2.341 137 Y HA 0.489 5.041 4.550 0.003 0.000 0.337 137 Y C 0.638 176.744 175.900 0.342 0.000 1.014 137 Y CA -0.969 57.267 58.100 0.228 0.000 1.111 137 Y CB 2.048 40.601 38.460 0.155 0.000 1.194 137 Y HN 0.503 nan 8.280 nan 0.000 0.462 138 T N 1.038 115.894 114.554 0.503 0.000 2.932 138 T HA 0.691 5.043 4.350 0.003 0.000 0.289 138 T C -0.773 173.996 174.700 0.115 0.000 1.039 138 T CA -1.004 61.262 62.100 0.276 0.000 1.024 138 T CB 2.168 71.106 68.868 0.117 0.000 1.090 138 T HN 0.708 nan 8.240 nan 0.000 0.496 139 M N 2.062 121.502 119.600 -0.266 0.000 2.263 139 M HA 0.600 5.082 4.480 0.003 0.000 0.295 139 M C -1.133 175.045 176.300 -0.203 0.000 1.028 139 M CA -0.134 54.937 55.300 -0.381 0.000 0.921 139 M CB 1.944 33.930 32.600 -1.024 0.000 1.601 139 M HN 1.046 nan 8.290 nan 0.000 0.440 140 T N 1.544 116.029 114.554 -0.116 0.000 2.711 140 T HA 0.628 4.979 4.350 0.003 0.000 0.302 140 T C -1.562 173.058 174.700 -0.132 0.000 1.373 140 T CA -0.320 61.701 62.100 -0.132 0.000 1.000 140 T CB 2.174 70.919 68.868 -0.206 0.000 1.483 140 T HN 0.684 nan 8.240 nan 0.000 0.499 141 T N 1.967 116.426 114.554 -0.158 0.000 2.848 141 T HA 0.693 5.045 4.350 0.003 0.000 0.285 141 T C -1.613 172.920 174.700 -0.277 0.000 0.995 141 T CA -0.245 61.781 62.100 -0.124 0.000 0.970 141 T CB 0.611 69.508 68.868 0.049 0.000 0.976 141 T HN 0.438 nan 8.240 nan 0.000 0.441 142 Y N 1.074 121.334 120.300 -0.066 0.000 2.549 142 Y HA 0.634 5.185 4.550 0.002 0.000 0.339 142 Y C 0.374 176.123 175.900 -0.252 0.000 1.053 142 Y CA -0.890 57.176 58.100 -0.056 0.000 1.105 142 Y CB 1.569 40.009 38.460 -0.033 0.000 1.258 142 Y HN 0.675 nan 8.280 nan 0.000 0.478 143 H N -0.923 118.234 119.070 0.145 0.000 2.821 143 H HA 0.275 4.833 4.556 0.002 0.000 0.373 143 H C 0.183 175.545 175.328 0.057 0.000 1.165 143 H CA -0.812 55.273 56.048 0.062 0.000 1.154 143 H CB 1.793 31.550 29.762 -0.007 0.000 1.765 143 H HN 0.680 nan 8.280 nan 0.000 0.549 144 E N 0.957 121.244 120.200 0.145 0.000 2.171 144 E HA -0.145 4.207 4.350 0.003 0.000 0.197 144 E C 0.527 177.167 176.600 0.067 0.000 0.997 144 E CA 1.021 57.465 56.400 0.072 0.000 0.810 144 E CB 0.286 30.013 29.700 0.045 0.000 0.738 144 E HN 0.267 nan 8.360 nan 0.000 0.467 145 R N -0.459 120.087 120.500 0.076 0.000 2.668 145 R HA 0.269 4.611 4.340 0.003 0.000 0.435 145 R C 0.693 177.012 176.300 0.033 0.000 1.059 145 R CA -0.106 56.019 56.100 0.042 0.000 1.073 145 R CB 0.171 30.481 30.300 0.016 0.000 1.401 145 R HN 0.197 nan 8.270 nan 0.000 0.590 146 I N -0.782 119.835 120.570 0.079 0.000 4.713 146 I HA -0.467 3.705 4.170 0.003 0.000 0.044 146 I C 1.357 177.410 176.117 -0.107 0.000 0.627 146 I CA 2.497 63.827 61.300 0.050 0.000 0.714 146 I CB -1.460 36.562 38.000 0.036 0.000 0.668 146 I HN 0.244 nan 8.210 nan 0.000 0.156 147 T N 0.296 114.772 114.554 -0.130 0.000 3.086 147 T HA 0.358 4.709 4.350 0.003 0.000 0.250 147 T C 0.378 174.949 174.700 -0.215 0.000 1.074 147 T CA 0.280 62.253 62.100 -0.212 0.000 0.988 147 T CB -0.039 68.751 68.868 -0.130 0.000 0.988 147 T HN 0.746 nan 8.240 nan 0.000 0.530 148 R N -0.714 119.695 120.500 -0.153 0.000 2.752 148 R HA 0.675 5.016 4.340 0.003 0.000 0.271 148 R C -0.073 176.216 176.300 -0.018 0.000 1.026 148 R CA -0.603 55.435 56.100 -0.103 0.000 0.901 148 R CB 0.505 30.770 30.300 -0.058 0.000 1.243 148 R HN 0.351 nan 8.270 nan 0.000 0.463 149 G N 0.937 109.748 108.800 0.019 0.000 2.710 149 G HA2 -0.194 3.768 3.960 0.003 0.000 0.668 149 G HA3 -0.194 3.768 3.960 0.003 0.000 0.668 149 G C -1.229 173.755 174.900 0.140 0.000 1.320 149 G CA -0.196 44.942 45.100 0.065 0.000 0.860 149 G HN 0.812 nan 8.290 nan 0.000 0.538 150 K N 0.106 120.563 120.400 0.096 0.000 2.401 150 K HA 0.357 4.679 4.320 0.003 0.000 0.278 150 K C 0.920 177.547 176.600 0.045 0.000 1.018 150 K CA -0.269 56.063 56.287 0.075 0.000 0.981 150 K CB 0.392 32.908 32.500 0.026 0.000 0.933 150 K HN 0.687 nan 8.250 nan 0.000 0.477 151 R N 2.059 122.541 120.500 -0.030 0.000 2.390 151 R HA 0.123 4.465 4.340 0.003 0.000 0.291 151 R C -1.130 175.064 176.300 -0.177 0.000 1.070 151 R CA -0.116 55.781 56.100 -0.338 0.000 1.014 151 R CB 0.822 30.966 30.300 -0.260 0.000 1.007 151 R HN 0.541 nan 8.270 nan 0.000 0.466 152 S N 3.449 119.049 115.700 -0.167 0.000 2.707 152 S HA 0.204 4.676 4.470 0.003 0.000 0.312 152 S C -1.546 173.057 174.600 0.005 0.000 1.116 152 S CA -0.923 57.256 58.200 -0.035 0.000 1.078 152 S CB 1.400 64.620 63.200 0.034 0.000 0.997 152 S HN 0.570 nan 8.310 nan 0.000 0.477 153 D N 2.600 122.986 120.400 -0.024 0.000 2.210 153 D HA 0.545 5.187 4.640 0.003 0.000 0.249 153 D C 0.034 176.354 176.300 0.033 0.000 1.078 153 D CA -0.129 53.864 54.000 -0.010 0.000 0.875 153 D CB 1.556 42.329 40.800 -0.045 0.000 1.175 153 D HN 0.386 nan 8.370 nan 0.000 0.440 154 V N -0.871 119.086 119.914 0.071 0.000 3.147 154 V HA 0.659 4.781 4.120 0.003 0.000 0.306 154 V C -0.705 175.459 176.094 0.118 0.000 1.209 154 V CA -0.924 61.450 62.300 0.124 0.000 1.023 154 V CB 1.848 33.810 31.823 0.232 0.000 1.059 154 V HN 0.190 nan 8.190 nan 0.000 0.435 155 V N 2.044 122.054 119.914 0.160 0.000 2.472 155 V HA 0.562 4.684 4.120 0.003 0.000 0.290 155 V C -0.014 176.253 176.094 0.288 0.000 1.037 155 V CA -0.257 62.171 62.300 0.214 0.000 0.908 155 V CB 1.496 33.452 31.823 0.222 0.000 0.985 155 V HN 1.046 nan 8.190 nan 0.000 0.454 156 E N 2.685 123.125 120.200 0.400 0.000 2.212 156 E HA 0.586 4.938 4.350 0.003 0.000 0.268 156 E C -1.461 175.462 176.600 0.538 0.000 0.902 156 E CA -0.724 55.985 56.400 0.515 0.000 0.779 156 E CB 2.628 32.819 29.700 0.817 0.000 1.172 156 E HN 0.404 nan 8.360 nan 0.000 0.409 157 V N 2.702 122.806 119.914 0.318 0.000 2.398 157 V HA 0.331 4.452 4.120 0.003 0.000 0.286 157 V C -0.998 175.170 176.094 0.124 0.000 1.026 157 V CA -0.677 61.816 62.300 0.321 0.000 0.868 157 V CB 0.329 32.254 31.823 0.170 0.000 0.982 157 V HN 0.595 nan 8.190 nan 0.000 0.443 158 W N 1.777 123.119 121.300 0.071 0.000 2.761 158 W HA 0.477 5.137 4.660 -0.000 0.000 0.340 158 W C -0.111 176.411 176.519 0.006 0.000 1.072 158 W CA -0.922 56.450 57.345 0.045 0.000 1.215 158 W CB 1.181 30.704 29.460 0.105 0.000 1.420 158 W HN 0.561 nan 8.180 nan 0.000 0.519 159 D N 1.094 121.610 120.400 0.193 0.000 2.390 159 D HA 0.330 4.972 4.640 0.003 0.000 0.249 159 D C 1.057 177.466 176.300 0.181 0.000 1.144 159 D CA 0.455 54.535 54.000 0.134 0.000 0.880 159 D CB 1.532 42.381 40.800 0.083 0.000 1.182 159 D HN 0.431 nan 8.370 nan 0.000 0.451 160 A N 3.623 126.524 122.820 0.136 0.000 1.968 160 A HA -0.119 4.203 4.320 0.003 0.000 0.217 160 A C 1.604 179.305 177.584 0.194 0.000 1.169 160 A CA 1.104 53.248 52.037 0.179 0.000 0.638 160 A CB -0.084 19.042 19.000 0.211 0.000 0.812 160 A HN 0.642 nan 8.150 nan 0.000 0.446 161 D N -0.684 119.800 120.400 0.141 0.000 2.216 161 D HA 0.008 4.650 4.640 0.003 0.000 0.208 161 D C 1.577 177.941 176.300 0.106 0.000 0.960 161 D CA 0.753 54.818 54.000 0.107 0.000 0.861 161 D CB -0.034 40.809 40.800 0.072 0.000 0.985 161 D HN 0.165 nan 8.370 nan 0.000 0.493 162 K N 0.427 120.896 120.400 0.115 0.000 2.379 162 K HA 0.186 4.508 4.320 0.003 0.000 0.194 162 K C 0.659 177.363 176.600 0.173 0.000 1.031 162 K CA -0.153 56.204 56.287 0.118 0.000 1.037 162 K CB 0.610 33.162 32.500 0.087 0.000 0.824 162 K HN 0.158 nan 8.250 nan 0.000 0.516 163 L N 2.422 123.782 121.223 0.229 0.000 3.660 163 L HA -0.218 4.124 4.340 0.003 0.000 0.440 163 L C -0.281 176.909 176.870 0.534 0.000 1.262 163 L CA 0.755 55.803 54.840 0.347 0.000 0.837 163 L CB -2.296 39.899 42.059 0.226 0.000 1.689 163 L HN 0.217 nan 8.230 nan 0.000 0.890 164 T N -3.173 111.633 114.554 0.420 0.000 2.885 164 T HA 0.586 4.938 4.350 0.003 0.000 0.285 164 T C -0.448 174.114 174.700 -0.231 0.000 1.019 164 T CA -0.785 61.419 62.100 0.175 0.000 1.010 164 T CB 2.305 71.207 68.868 0.057 0.000 1.022 164 T HN 0.145 nan 8.240 nan 0.000 0.466 165 F N 1.702 121.038 119.950 -1.023 0.000 2.495 165 F HA 0.330 4.859 4.527 0.003 0.000 0.365 165 F C 1.027 176.482 175.800 -0.575 0.000 1.090 165 F CA -0.182 56.996 58.000 -1.369 0.000 1.235 165 F CB 0.668 38.952 39.000 -1.193 0.000 1.119 165 F HN 0.836 nan 8.300 nan 0.000 0.562 166 E N 3.068 122.466 120.200 -1.337 0.000 2.288 166 E HA 0.122 4.474 4.350 0.003 0.000 0.200 166 E C -0.429 175.495 176.600 -1.127 0.000 0.880 166 E CA -0.139 55.710 56.400 -0.919 0.000 0.971 166 E CB 0.586 30.027 29.700 -0.433 0.000 0.954 166 E HN 0.482 nan 8.360 nan 0.000 0.489 167 K N 1.090 120.767 120.400 -1.204 0.000 2.542 167 K HA 0.200 4.522 4.320 0.003 0.000 0.259 167 K C -1.854 174.643 176.600 -0.172 0.000 0.932 167 K CA -0.440 55.526 56.287 -0.534 0.000 0.820 167 K CB 2.401 34.765 32.500 -0.227 0.000 1.345 167 K HN -0.091 nan 8.250 nan 0.000 0.432 168 E N 4.682 124.989 120.200 0.178 0.000 2.179 168 E HA 0.378 4.730 4.350 0.003 0.000 0.275 168 E C -1.117 175.573 176.600 0.149 0.000 0.945 168 E CA -0.717 55.851 56.400 0.281 0.000 0.792 168 E CB 1.051 30.941 29.700 0.317 0.000 1.125 168 E HN 0.487 nan 8.360 nan 0.000 0.397 169 I N 3.320 123.979 120.570 0.148 0.000 2.382 169 I HA 0.184 4.356 4.170 0.003 0.000 0.286 169 I C -0.305 175.878 176.117 0.110 0.000 1.002 169 I CA -0.696 60.671 61.300 0.112 0.000 1.135 169 I CB 1.935 39.998 38.000 0.104 0.000 1.288 169 I HN 0.410 nan 8.210 nan 0.000 0.448 170 S N 7.081 122.829 115.700 0.080 0.000 2.531 170 S HA 0.490 4.962 4.470 0.003 0.000 0.279 170 S C -0.101 174.497 174.600 -0.004 0.000 1.305 170 S CA -0.398 57.826 58.200 0.040 0.000 1.058 170 S CB 0.489 63.700 63.200 0.019 0.000 0.899 170 S HN 0.330 nan 8.310 nan 0.000 0.493 171 L N 3.996 125.176 121.223 -0.072 0.000 2.322 171 L HA 0.572 4.914 4.340 0.003 0.000 0.269 171 L C -2.110 174.577 176.870 -0.304 0.000 1.012 171 L CA -2.636 52.051 54.840 -0.255 0.000 0.815 171 L CB 1.107 43.083 42.059 -0.139 0.000 1.295 171 L HN 0.370 nan 8.230 nan 0.000 0.438 172 P HA 0.114 nan 4.420 nan 0.000 0.272 172 P C -2.523 174.678 177.300 -0.165 0.000 1.223 172 P CA -1.402 61.528 63.100 -0.284 0.000 0.784 172 P CB -0.089 31.422 31.700 -0.315 0.000 0.923 173 P HA 0.093 nan 4.420 nan 0.000 0.225 173 P C 0.066 177.352 177.300 -0.023 0.000 1.768 173 P CA 0.223 63.290 63.100 -0.056 0.000 0.943 173 P CB -0.602 31.072 31.700 -0.043 0.000 1.936 174 K N -0.039 120.347 120.400 -0.024 0.000 2.625 174 K HA 0.171 4.493 4.320 0.003 0.000 0.190 174 K C 0.270 176.886 176.600 0.026 0.000 1.174 174 K CA -0.729 55.567 56.287 0.016 0.000 1.103 174 K CB 0.079 32.594 32.500 0.025 0.000 0.900 174 K HN -0.045 nan 8.250 nan 0.000 0.540 175 R N 0.658 121.157 120.500 -0.002 0.000 2.679 175 R HA 0.169 4.511 4.340 0.003 0.000 0.268 175 R C 0.062 176.364 176.300 0.004 0.000 1.044 175 R CA -0.511 55.578 56.100 -0.017 0.000 1.105 175 R CB 0.336 30.598 30.300 -0.062 0.000 0.989 175 R HN 0.025 nan 8.270 nan 0.000 0.447 176 V N 3.098 122.999 119.914 -0.021 0.000 2.540 176 V HA 0.005 4.127 4.120 0.003 0.000 0.297 176 V C -0.370 175.743 176.094 0.033 0.000 1.024 176 V CA 0.494 62.828 62.300 0.056 0.000 1.105 176 V CB 0.311 32.161 31.823 0.044 0.000 0.938 176 V HN 0.846 nan 8.190 nan 0.000 0.482 177 Q N 5.465 125.358 119.800 0.155 0.000 2.372 177 Q HA 0.715 5.057 4.340 0.003 0.000 0.259 177 Q C 0.079 176.228 176.000 0.248 0.000 0.993 177 Q CA 0.078 56.000 55.803 0.199 0.000 0.854 177 Q CB 1.786 30.689 28.738 0.275 0.000 1.231 177 Q HN 1.068 nan 8.270 nan 0.000 0.462 178 G N 1.348 110.321 108.800 0.288 0.000 2.356 178 G HA2 0.275 4.237 3.960 0.003 0.000 0.294 178 G HA3 0.275 4.237 3.960 0.003 0.000 0.294 178 G C -1.224 173.856 174.900 0.300 0.000 1.423 178 G CA -1.047 44.243 45.100 0.316 0.000 0.806 178 G HN 0.422 nan 8.290 nan 0.000 0.527 179 L N 0.529 121.891 121.223 0.231 0.000 2.482 179 L HA 0.150 4.492 4.340 0.003 0.000 0.273 179 L C 0.552 177.455 176.870 0.055 0.000 1.228 179 L CA -0.480 54.383 54.840 0.038 0.000 0.827 179 L CB 0.323 42.336 42.059 -0.076 0.000 1.099 179 L HN 0.454 nan 8.230 nan 0.000 0.494 180 N N 1.707 120.286 118.700 -0.202 0.000 3.254 180 N HA 0.085 4.827 4.740 0.003 0.000 0.308 180 N C -0.784 174.697 175.510 -0.048 0.000 1.281 180 N CA 0.053 52.974 53.050 -0.215 0.000 1.212 180 N CB -0.146 38.139 38.487 -0.337 0.000 1.478 180 N HN 0.352 nan 8.380 nan 0.000 0.548 181 Y N 0.562 120.968 120.300 0.177 0.000 2.497 181 Y HA -0.048 4.504 4.550 0.003 0.000 0.334 181 Y C 1.761 177.769 175.900 0.180 0.000 1.199 181 Y CA -0.233 57.990 58.100 0.205 0.000 1.425 181 Y CB 0.731 39.345 38.460 0.257 0.000 1.291 181 Y HN 0.182 nan 8.280 nan 0.000 0.562 182 D N 2.511 123.093 120.400 0.302 0.000 2.133 182 D HA -0.164 4.477 4.640 0.003 0.000 0.195 182 D C 2.099 178.513 176.300 0.191 0.000 0.997 182 D CA 1.731 55.858 54.000 0.212 0.000 0.840 182 D CB -0.404 40.495 40.800 0.166 0.000 0.947 182 D HN 0.888 nan 8.370 nan 0.000 0.452 183 G N -0.198 108.713 108.800 0.184 0.000 2.776 183 G HA2 -0.041 3.921 3.960 0.003 0.000 0.209 183 G HA3 -0.041 3.921 3.960 0.003 0.000 0.209 183 G C 1.408 176.297 174.900 -0.018 0.000 1.145 183 G CA -0.078 45.065 45.100 0.071 0.000 0.791 183 G HN 0.263 nan 8.290 nan 0.000 0.530 184 L N -1.237 120.026 121.223 0.066 0.000 2.509 184 L HA 0.378 4.719 4.340 0.003 0.000 0.222 184 L C 0.097 177.016 176.870 0.081 0.000 1.123 184 L CA 0.110 54.930 54.840 -0.032 0.000 0.856 184 L CB 0.268 42.354 42.059 0.045 0.000 0.985 184 L HN 0.169 nan 8.230 nan 0.000 0.456 185 F N 0.999 120.930 119.950 -0.032 0.000 3.051 185 F HA 0.463 4.992 4.527 0.003 0.000 0.363 185 F C -0.441 175.360 175.800 0.001 0.000 1.257 185 F CA -0.796 57.190 58.000 -0.023 0.000 1.126 185 F CB 0.428 39.459 39.000 0.052 0.000 1.476 185 F HN -0.239 nan 8.300 nan 0.000 0.576 186 R N 2.847 123.194 120.500 -0.254 0.000 3.045 186 R HA 0.617 4.959 4.340 0.003 0.000 0.245 186 R C -1.131 174.999 176.300 -0.284 0.000 1.333 186 R CA -0.811 55.147 56.100 -0.236 0.000 1.036 186 R CB 2.016 32.227 30.300 -0.148 0.000 1.340 186 R HN 0.712 nan 8.270 nan 0.000 0.488 187 Q N -0.825 118.875 119.800 -0.167 0.000 2.462 187 Q HA 0.403 4.745 4.340 0.003 0.000 0.285 187 Q C -0.917 175.064 176.000 -0.032 0.000 1.035 187 Q CA -0.909 54.830 55.803 -0.106 0.000 0.799 187 Q CB 1.629 30.335 28.738 -0.053 0.000 1.452 187 Q HN 0.613 nan 8.270 nan 0.000 0.404 188 T N -0.990 113.586 114.554 0.037 0.000 2.856 188 T HA 0.070 4.422 4.350 0.003 0.000 0.306 188 T C 0.996 175.739 174.700 0.072 0.000 1.062 188 T CA 0.463 62.622 62.100 0.099 0.000 1.083 188 T CB 0.702 69.689 68.868 0.198 0.000 0.984 188 T HN 0.621 nan 8.240 nan 0.000 0.542 189 T N 1.600 116.200 114.554 0.076 0.000 2.699 189 T HA -0.154 4.198 4.350 0.003 0.000 0.268 189 T C 1.610 176.343 174.700 0.054 0.000 1.036 189 T CA 1.854 63.990 62.100 0.061 0.000 1.147 189 T CB -0.604 68.304 68.868 0.067 0.000 0.862 189 T HN 0.953 nan 8.240 nan 0.000 0.446 190 D N 0.534 120.974 120.400 0.066 0.000 2.371 190 D HA 0.119 4.761 4.640 0.003 0.000 0.221 190 D C 1.569 177.885 176.300 0.026 0.000 0.986 190 D CA 0.906 54.936 54.000 0.050 0.000 0.899 190 D CB -0.845 39.992 40.800 0.062 0.000 0.902 190 D HN 0.494 nan 8.370 nan 0.000 0.530 191 G N 0.618 109.436 108.800 0.029 0.000 2.184 191 G HA2 -0.389 3.573 3.960 0.003 0.000 0.264 191 G HA3 -0.389 3.573 3.960 0.003 0.000 0.264 191 G C 1.111 175.977 174.900 -0.057 0.000 0.975 191 G CA 0.561 45.668 45.100 0.013 0.000 0.642 191 G HN 0.476 nan 8.290 nan 0.000 0.536 192 K N -1.051 119.269 120.400 -0.134 0.000 2.305 192 K HA 0.276 4.598 4.320 0.003 0.000 0.199 192 K C 0.093 176.194 176.600 -0.831 0.000 1.047 192 K CA 0.583 56.599 56.287 -0.452 0.000 0.976 192 K CB 0.238 32.431 32.500 -0.512 0.000 0.765 192 K HN 0.409 nan 8.250 nan 0.000 0.474 193 F N 0.466 120.383 119.950 -0.054 0.000 2.540 193 F HA 0.400 4.928 4.527 0.003 0.000 0.317 193 F C 0.045 175.755 175.800 -0.150 0.000 1.104 193 F CA -1.098 56.844 58.000 -0.096 0.000 0.913 193 F CB 1.296 40.257 39.000 -0.065 0.000 1.170 193 F HN -0.278 nan 8.300 nan 0.000 0.450 194 I N 3.377 123.911 120.570 -0.059 0.000 2.428 194 I HA 0.410 4.582 4.170 0.003 0.000 0.289 194 I C -0.771 175.274 176.117 -0.120 0.000 1.019 194 I CA -0.678 60.519 61.300 -0.173 0.000 1.351 194 I CB 1.233 39.070 38.000 -0.271 0.000 1.412 194 I HN 0.225 nan 8.210 nan 0.000 0.513 195 V N 7.317 127.106 119.914 -0.207 0.000 2.443 195 V HA 0.459 4.581 4.120 0.003 0.000 0.293 195 V C -0.438 175.526 176.094 -0.216 0.000 1.021 195 V CA -0.597 61.524 62.300 -0.299 0.000 0.848 195 V CB 1.454 32.917 31.823 -0.601 0.000 0.998 195 V HN 0.534 nan 8.190 nan 0.000 0.424 196 L N 2.341 123.498 121.223 -0.110 0.000 2.371 196 L HA 0.902 5.244 4.340 0.003 0.000 0.262 196 L C -0.653 176.172 176.870 -0.075 0.000 1.006 196 L CA -0.954 53.892 54.840 0.010 0.000 0.818 196 L CB 1.905 44.082 42.059 0.198 0.000 1.354 196 L HN 0.474 nan 8.230 nan 0.000 0.415 197 Q N 1.738 121.456 119.800 -0.138 0.000 2.256 197 Q HA 0.485 4.827 4.340 0.003 0.000 0.254 197 Q C -1.200 174.733 176.000 -0.111 0.000 0.916 197 Q CA 0.158 55.825 55.803 -0.226 0.000 0.932 197 Q CB 0.957 29.366 28.738 -0.549 0.000 1.207 197 Q HN 0.740 nan 8.270 nan 0.000 0.426 198 N N 1.794 120.486 118.700 -0.014 0.000 2.430 198 N HA 0.793 5.535 4.740 0.003 0.000 0.298 198 N C -1.564 174.045 175.510 0.165 0.000 1.130 198 N CA -0.393 52.699 53.050 0.070 0.000 0.894 198 N CB 1.968 40.513 38.487 0.096 0.000 1.209 198 N HN 0.623 nan 8.380 nan 0.000 0.503 199 A N -0.080 122.848 122.820 0.181 0.000 2.456 199 A HA 0.442 4.764 4.320 0.003 0.000 0.288 199 A C 0.171 177.836 177.584 0.135 0.000 1.042 199 A CA -0.569 51.600 52.037 0.219 0.000 0.738 199 A CB 0.600 19.796 19.000 0.327 0.000 1.266 199 A HN 0.619 nan 8.150 nan 0.000 0.407 200 S N 1.694 117.456 115.700 0.104 0.000 2.578 200 S HA 0.210 4.682 4.470 0.003 0.000 0.228 200 S C -0.623 174.012 174.600 0.057 0.000 1.022 200 S CA 0.498 58.742 58.200 0.073 0.000 0.967 200 S CB -0.348 62.888 63.200 0.059 0.000 0.914 200 S HN 0.604 nan 8.310 nan 0.000 0.515 201 P HA 0.482 nan 4.420 nan 0.000 0.261 201 P C 0.333 177.674 177.300 0.070 0.000 1.268 201 P CA -0.001 63.135 63.100 0.061 0.000 0.833 201 P CB -0.003 31.716 31.700 0.031 0.000 1.231 202 A N 1.395 124.253 122.820 0.064 0.000 2.531 202 A HA 0.364 4.686 4.320 0.003 0.000 0.236 202 A C 0.728 178.380 177.584 0.113 0.000 1.062 202 A CA 0.329 52.409 52.037 0.072 0.000 0.760 202 A CB -0.242 18.792 19.000 0.057 0.000 0.995 202 A HN 0.377 nan 8.150 nan 0.000 0.501 203 T N 0.003 114.640 114.554 0.139 0.000 2.907 203 T HA 0.720 5.072 4.350 0.003 0.000 0.284 203 T C -0.038 174.750 174.700 0.145 0.000 1.004 203 T CA 0.132 62.352 62.100 0.201 0.000 1.063 203 T CB 1.085 70.151 68.868 0.330 0.000 0.992 203 T HN 1.813 nan 8.240 nan 0.000 0.483 204 S N 1.642 117.422 115.700 0.134 0.000 2.615 204 S HA 0.673 5.145 4.470 0.003 0.000 0.269 204 S C -1.267 173.380 174.600 0.079 0.000 1.161 204 S CA -1.155 57.107 58.200 0.104 0.000 0.817 204 S CB 0.795 64.057 63.200 0.102 0.000 1.131 204 S HN 0.804 nan 8.310 nan 0.000 0.467 205 I N 1.282 121.893 120.570 0.068 0.000 2.404 205 I HA 0.595 4.767 4.170 0.003 0.000 0.293 205 I C 0.677 176.806 176.117 0.020 0.000 0.992 205 I CA -0.615 60.697 61.300 0.021 0.000 1.149 205 I CB 1.768 39.786 38.000 0.030 0.000 1.315 205 I HN 0.927 nan 8.210 nan 0.000 0.446 206 G N 6.966 115.777 108.800 0.019 0.000 2.371 206 G HA2 0.655 4.616 3.960 0.003 0.000 0.326 206 G HA3 0.655 4.616 3.960 0.003 0.000 0.326 206 G C -0.667 174.116 174.900 -0.195 0.000 1.127 206 G CA -0.360 44.726 45.100 -0.024 0.000 0.885 206 G HN 0.336 nan 8.290 nan 0.000 0.477 207 I N 1.935 122.243 120.570 -0.435 0.000 2.406 207 I HA 0.316 4.487 4.170 0.003 0.000 0.290 207 I C -0.362 175.594 176.117 -0.267 0.000 0.999 207 I CA -1.006 60.131 61.300 -0.272 0.000 1.124 207 I CB 1.404 39.260 38.000 -0.240 0.000 1.289 207 I HN 0.045 nan 8.210 nan 0.000 0.441 208 V N 5.053 124.941 119.914 -0.043 0.000 2.417 208 V HA 0.262 4.383 4.120 0.003 0.000 0.291 208 V C -0.036 176.130 176.094 0.119 0.000 1.024 208 V CA -0.654 61.668 62.300 0.036 0.000 0.861 208 V CB 2.051 33.903 31.823 0.049 0.000 0.985 208 V HN 0.643 nan 8.190 nan 0.000 0.436 209 D N 4.135 124.615 120.400 0.133 0.000 2.336 209 D HA 0.165 4.807 4.640 0.003 0.000 0.249 209 D C 0.917 177.148 176.300 -0.115 0.000 1.213 209 D CA 0.005 54.026 54.000 0.035 0.000 0.870 209 D CB 1.945 42.833 40.800 0.147 0.000 1.076 209 D HN 0.245 nan 8.370 nan 0.000 0.483 210 V N 4.657 124.422 119.914 -0.249 0.000 2.295 210 V HA -0.235 3.886 4.120 0.003 0.000 0.246 210 V C 2.475 178.491 176.094 -0.130 0.000 1.049 210 V CA 2.136 64.312 62.300 -0.205 0.000 1.024 210 V CB -0.740 30.941 31.823 -0.236 0.000 0.648 210 V HN 0.705 nan 8.190 nan 0.000 0.447 211 A N -0.266 122.462 122.820 -0.153 0.000 1.902 211 A HA -0.227 4.095 4.320 0.003 0.000 0.217 211 A C 2.273 179.823 177.584 -0.057 0.000 1.181 211 A CA 1.933 53.913 52.037 -0.094 0.000 0.623 211 A CB -0.414 18.523 19.000 -0.105 0.000 0.818 211 A HN 0.542 nan 8.150 nan 0.000 0.443 212 K N -1.564 118.807 120.400 -0.048 0.000 2.296 212 K HA 0.137 4.458 4.320 0.003 0.000 0.200 212 K C 1.001 177.599 176.600 -0.002 0.000 1.048 212 K CA 0.482 56.763 56.287 -0.011 0.000 0.966 212 K CB -0.186 32.323 32.500 0.016 0.000 0.754 212 K HN 0.690 nan 8.250 nan 0.000 0.466 213 G N 2.730 111.523 108.800 -0.012 0.000 2.295 213 G HA2 -0.201 3.760 3.960 0.003 0.000 0.287 213 G HA3 -0.201 3.760 3.960 0.003 0.000 0.287 213 G C -0.894 174.031 174.900 0.041 0.000 1.055 213 G CA 0.342 45.445 45.100 0.005 0.000 0.922 213 G HN 0.260 nan 8.290 nan 0.000 0.503 214 D N -1.501 118.934 120.400 0.058 0.000 2.732 214 D HA 0.375 5.017 4.640 0.003 0.000 0.229 214 D C -0.504 175.883 176.300 0.145 0.000 1.152 214 D CA -0.645 53.416 54.000 0.100 0.000 0.854 214 D CB 1.087 41.938 40.800 0.084 0.000 1.590 214 D HN 0.114 nan 8.370 nan 0.000 0.468 215 Y N 1.694 122.019 120.300 0.041 0.000 2.480 215 Y HA 0.224 4.776 4.550 0.003 0.000 0.341 215 Y C 1.169 177.095 175.900 0.045 0.000 1.031 215 Y CA 0.259 58.386 58.100 0.044 0.000 1.295 215 Y CB 0.563 39.044 38.460 0.036 0.000 1.162 215 Y HN 0.189 nan 8.280 nan 0.000 0.523 216 V N 1.235 121.051 119.914 -0.164 0.000 3.604 216 V HA 0.412 4.534 4.120 0.003 0.000 0.277 216 V C -0.388 175.612 176.094 -0.156 0.000 1.399 216 V CA 0.410 62.663 62.300 -0.079 0.000 1.034 216 V CB 0.480 32.303 31.823 -0.002 0.000 0.824 216 V HN 0.620 nan 8.190 nan 0.000 0.439 217 E N -0.028 119.962 120.200 -0.350 0.000 2.375 217 E HA 0.473 4.825 4.350 0.003 0.000 0.280 217 E C -2.172 174.244 176.600 -0.308 0.000 0.972 217 E CA -0.331 55.926 56.400 -0.238 0.000 0.782 217 E CB 2.067 31.653 29.700 -0.190 0.000 1.229 217 E HN 0.200 nan 8.360 nan 0.000 0.439 218 D N 3.292 123.639 120.400 -0.088 0.000 2.542 218 D HA 0.277 4.918 4.640 0.003 0.000 0.252 218 D C -1.057 175.261 176.300 0.030 0.000 1.222 218 D CA -0.404 53.610 54.000 0.023 0.000 0.895 218 D CB 1.696 42.599 40.800 0.172 0.000 1.207 218 D HN 0.255 nan 8.370 nan 0.000 0.558 219 V N 4.474 124.409 119.914 0.036 0.000 2.276 219 V HA 0.066 4.187 4.120 0.003 0.000 0.249 219 V C 1.918 178.045 176.094 0.056 0.000 1.160 219 V CA -0.007 62.320 62.300 0.045 0.000 1.042 219 V CB 0.083 31.957 31.823 0.084 0.000 1.224 219 V HN 0.658 nan 8.190 nan 0.000 0.496 220 T N 0.573 115.155 114.554 0.045 0.000 3.035 220 T HA -0.091 4.261 4.350 0.003 0.000 0.268 220 T C 1.906 176.629 174.700 0.037 0.000 1.109 220 T CA 0.980 63.108 62.100 0.047 0.000 1.119 220 T CB 0.010 68.902 68.868 0.040 0.000 0.900 220 T HN 0.620 nan 8.240 nan 0.000 0.503 221 A N 1.599 124.434 122.820 0.026 0.000 2.076 221 A HA 0.334 4.655 4.320 0.003 0.000 0.220 221 A C 2.479 180.080 177.584 0.027 0.000 1.160 221 A CA 1.363 53.409 52.037 0.015 0.000 0.653 221 A CB -1.017 17.981 19.000 -0.004 0.000 0.801 221 A HN 0.765 nan 8.150 nan 0.000 0.455 222 A N -0.707 122.143 122.820 0.050 0.000 2.302 222 A HA 0.602 4.924 4.320 0.003 0.000 0.219 222 A C 1.148 178.782 177.584 0.082 0.000 1.243 222 A CA 0.494 52.573 52.037 0.071 0.000 0.856 222 A CB -0.956 18.104 19.000 0.100 0.000 0.893 222 A HN 0.993 nan 8.150 nan 0.000 0.491 223 A N -0.850 122.011 122.820 0.067 0.000 2.540 223 A HA 0.421 4.743 4.320 0.003 0.000 0.239 223 A C 1.668 179.291 177.584 0.065 0.000 1.061 223 A CA 0.706 52.785 52.037 0.071 0.000 0.758 223 A CB -0.577 18.453 19.000 0.050 0.000 0.991 223 A HN 1.968 nan 8.150 nan 0.000 0.502 224 G N 0.569 109.416 108.800 0.079 0.000 2.179 224 G HA2 -0.265 3.697 3.960 0.003 0.000 0.260 224 G HA3 -0.265 3.697 3.960 0.003 0.000 0.260 224 G C 0.384 175.334 174.900 0.084 0.000 0.977 224 G CA 0.401 45.535 45.100 0.057 0.000 0.641 224 G HN 1.181 nan 8.290 nan 0.000 0.533 225 c N -0.724 117.958 118.600 0.136 0.000 2.451 225 c HA 0.916 5.488 4.570 0.003 0.000 0.391 225 c C 0.191 174.487 174.090 0.344 0.000 1.286 225 c CA -0.813 55.621 56.329 0.175 0.000 1.935 225 c CB 1.488 44.072 42.510 0.124 0.000 2.188 225 c HN 0.516 nan 8.230 nan 0.000 0.523 226 W N 1.060 122.373 121.300 0.021 0.000 3.624 226 W HA 0.471 5.132 4.660 0.003 0.000 0.312 226 W C -0.569 175.968 176.519 0.030 0.000 1.203 226 W CA 0.207 57.563 57.345 0.020 0.000 1.225 226 W CB 1.626 31.084 29.460 -0.004 0.000 1.321 226 W HN 1.214 nan 8.180 nan 0.000 0.506 227 S N 1.941 117.363 115.700 -0.464 0.000 3.425 227 S HA -0.162 4.310 4.470 0.003 0.000 0.815 227 S C -1.902 172.627 174.600 -0.119 0.000 1.102 227 S CA -0.289 57.697 58.200 -0.357 0.000 1.114 227 S CB -1.069 62.005 63.200 -0.211 0.000 0.716 227 S HN 0.892 nan 8.310 nan 0.000 0.321 228 V N 2.334 122.189 119.914 -0.098 0.000 2.444 228 V HA 0.671 4.792 4.120 0.003 0.000 0.294 228 V C -0.122 175.984 176.094 0.019 0.000 1.022 228 V CA -0.501 61.762 62.300 -0.061 0.000 0.850 228 V CB 1.327 33.004 31.823 -0.243 0.000 0.992 228 V HN 0.786 nan 8.190 nan 0.000 0.426 229 I N 7.455 128.084 120.570 0.098 0.000 2.405 229 I HA 0.409 4.581 4.170 0.003 0.000 0.280 229 I C -2.464 173.688 176.117 0.058 0.000 1.027 229 I CA -1.807 59.550 61.300 0.094 0.000 1.161 229 I CB 1.709 39.802 38.000 0.155 0.000 1.300 229 I HN 0.427 nan 8.210 nan 0.000 0.463 230 P HA 0.105 nan 4.420 nan 0.000 0.269 230 P C -0.979 176.276 177.300 -0.074 0.000 1.209 230 P CA -0.379 62.742 63.100 0.035 0.000 0.776 230 P CB 0.441 32.162 31.700 0.034 0.000 0.876 231 Q N 3.804 123.517 119.800 -0.144 0.000 2.377 231 Q HA 0.161 4.503 4.340 0.003 0.000 0.249 231 Q C -1.680 174.364 176.000 0.075 0.000 1.005 231 Q CA -1.562 54.094 55.803 -0.245 0.000 0.912 231 Q CB 0.664 29.171 28.738 -0.384 0.000 1.223 231 Q HN 0.351 nan 8.270 nan 0.000 0.459 232 P HA -0.133 nan 4.420 nan 0.000 0.230 232 P C 0.397 177.787 177.300 0.150 0.000 1.158 232 P CA 0.942 64.135 63.100 0.156 0.000 0.769 232 P CB 0.234 32.025 31.700 0.151 0.000 0.807 233 N N -1.024 117.803 118.700 0.212 0.000 2.270 233 N HA 0.025 4.767 4.740 0.003 0.000 0.198 233 N C 0.250 175.831 175.510 0.119 0.000 1.117 233 N CA 0.120 53.261 53.050 0.152 0.000 0.845 233 N CB 0.111 38.695 38.487 0.161 0.000 0.980 233 N HN 0.067 nan 8.380 nan 0.000 0.486 234 R N 0.002 120.566 120.500 0.107 0.000 2.725 234 R HA 0.340 4.682 4.340 0.003 0.000 0.277 234 R C -1.939 174.401 176.300 0.065 0.000 0.987 234 R CA -1.598 54.545 56.100 0.072 0.000 0.901 234 R CB 2.261 32.594 30.300 0.055 0.000 1.207 234 R HN -0.097 nan 8.270 nan 0.000 0.463 235 P HA -0.067 nan 4.420 nan 0.000 0.219 235 P C -0.026 177.334 177.300 0.099 0.000 1.150 235 P CA 1.170 64.315 63.100 0.075 0.000 0.814 235 P CB 0.452 32.194 31.700 0.071 0.000 0.787 236 R N -0.858 119.694 120.500 0.086 0.000 2.635 236 R HA 0.365 4.707 4.340 0.003 0.000 0.393 236 R C -0.479 175.858 176.300 0.063 0.000 1.070 236 R CA -0.049 56.117 56.100 0.110 0.000 1.118 236 R CB 0.820 31.178 30.300 0.096 0.000 1.341 236 R HN -0.027 nan 8.270 nan 0.000 0.628 237 S N 0.967 116.695 115.700 0.047 0.000 2.536 237 S HA 0.770 5.242 4.470 0.003 0.000 0.298 237 S C -0.829 173.780 174.600 0.016 0.000 1.083 237 S CA -0.670 57.489 58.200 -0.068 0.000 0.995 237 S CB 1.374 64.512 63.200 -0.103 0.000 1.058 237 S HN 0.322 nan 8.310 nan 0.000 0.488 238 F N -0.753 119.125 119.950 -0.120 0.000 2.711 238 F HA 0.792 5.321 4.527 0.004 0.000 0.313 238 F C -1.286 174.436 175.800 -0.129 0.000 1.141 238 F CA -1.375 56.543 58.000 -0.137 0.000 0.941 238 F CB 1.041 39.985 39.000 -0.093 0.000 1.349 238 F HN 0.376 nan 8.300 nan 0.000 0.464 239 M N 1.247 120.908 119.600 0.101 0.000 2.662 239 M HA 0.663 5.145 4.480 0.003 0.000 0.310 239 M C -0.843 175.561 176.300 0.173 0.000 1.204 239 M CA -0.766 54.560 55.300 0.044 0.000 0.891 239 M CB 2.572 35.166 32.600 -0.011 0.000 1.732 239 M HN 0.850 nan 8.290 nan 0.000 0.467 240 T N 0.995 115.618 114.554 0.114 0.000 2.903 240 T HA 0.707 5.059 4.350 0.003 0.000 0.299 240 T C -1.393 173.351 174.700 0.073 0.000 1.093 240 T CA -0.628 61.539 62.100 0.112 0.000 1.002 240 T CB 1.130 70.078 68.868 0.133 0.000 1.127 240 T HN 0.539 nan 8.240 nan 0.000 0.488 241 I N 3.099 123.715 120.570 0.076 0.000 2.342 241 I HA 0.381 4.553 4.170 0.003 0.000 0.291 241 I C 0.272 176.444 176.117 0.092 0.000 1.010 241 I CA -0.581 60.756 61.300 0.061 0.000 1.308 241 I CB 0.740 38.764 38.000 0.040 0.000 1.400 241 I HN 0.572 nan 8.210 nan 0.000 0.488 242 c N 3.587 122.214 118.600 0.046 0.000 2.401 242 c HA 0.410 4.981 4.570 0.003 0.000 0.356 242 c C 1.887 175.958 174.090 -0.031 0.000 1.192 242 c CA -0.471 55.870 56.329 0.020 0.000 2.028 242 c CB 1.299 43.805 42.510 -0.006 0.000 2.344 242 c HN 0.994 nan 8.230 nan 0.000 0.525 243 G N 0.672 109.450 108.800 -0.037 0.000 2.559 243 G HA2 -0.161 3.801 3.960 0.003 0.000 0.216 243 G HA3 -0.161 3.801 3.960 0.003 0.000 0.216 243 G C 0.935 175.747 174.900 -0.146 0.000 1.126 243 G CA 1.177 46.231 45.100 -0.077 0.000 0.778 243 G HN 0.928 nan 8.290 nan 0.000 0.543 244 D N -0.460 119.846 120.400 -0.157 0.000 2.349 244 D HA 0.148 4.790 4.640 0.003 0.000 0.224 244 D C 1.709 177.800 176.300 -0.347 0.000 1.029 244 D CA 0.642 54.521 54.000 -0.201 0.000 0.879 244 D CB -0.561 40.157 40.800 -0.137 0.000 0.906 244 D HN 0.436 nan 8.370 nan 0.000 0.528 245 G N -0.689 107.809 108.800 -0.503 0.000 2.143 245 G HA2 -0.141 3.820 3.960 0.003 0.000 0.249 245 G HA3 -0.141 3.820 3.960 0.003 0.000 0.249 245 G C 0.541 175.099 174.900 -0.569 0.000 0.981 245 G CA 0.168 44.632 45.100 -1.061 0.000 0.665 245 G HN 0.829 nan 8.290 nan 0.000 0.528 246 G N -1.157 107.490 108.800 -0.254 0.000 2.820 246 G HA2 0.769 4.731 3.960 0.003 0.000 0.291 246 G HA3 0.769 4.731 3.960 0.003 0.000 0.291 246 G C -0.459 174.419 174.900 -0.037 0.000 1.323 246 G CA -1.132 43.905 45.100 -0.105 0.000 1.055 246 G HN 0.658 nan 8.290 nan 0.000 0.520 247 L N -0.076 121.143 121.223 -0.007 0.000 2.346 247 L HA 0.482 4.824 4.340 0.003 0.000 0.276 247 L C -0.865 176.003 176.870 -0.004 0.000 1.006 247 L CA -0.856 53.989 54.840 0.008 0.000 0.817 247 L CB 2.032 44.114 42.059 0.037 0.000 1.272 247 L HN 0.334 nan 8.230 nan 0.000 0.421 248 L N 2.325 123.544 121.223 -0.006 0.000 2.282 248 L HA 0.524 4.865 4.340 0.003 0.000 0.288 248 L C -0.206 176.621 176.870 -0.072 0.000 1.033 248 L CA 0.471 55.291 54.840 -0.032 0.000 0.807 248 L CB 1.592 43.640 42.059 -0.018 0.000 1.209 248 L HN 0.497 nan 8.230 nan 0.000 0.423 249 T N 6.406 120.891 114.554 -0.114 0.000 2.795 249 T HA 0.594 4.946 4.350 0.003 0.000 0.282 249 T C -0.360 174.160 174.700 -0.301 0.000 0.980 249 T CA -0.268 61.708 62.100 -0.206 0.000 1.012 249 T CB 0.867 69.648 68.868 -0.145 0.000 0.936 249 T HN 0.323 nan 8.240 nan 0.000 0.457 250 I N 4.035 124.262 120.570 -0.572 0.000 2.406 250 I HA 0.368 4.540 4.170 0.003 0.000 0.290 250 I C -0.332 175.413 176.117 -0.620 0.000 0.999 250 I CA -0.917 59.992 61.300 -0.651 0.000 1.124 250 I CB 1.747 39.149 38.000 -0.997 0.000 1.289 250 I HN 0.545 nan 8.210 nan 0.000 0.441 251 N N 7.530 126.024 118.700 -0.343 0.000 2.446 251 N HA 0.477 5.219 4.740 0.003 0.000 0.265 251 N C -0.585 174.815 175.510 -0.184 0.000 0.975 251 N CA -0.487 52.427 53.050 -0.227 0.000 0.928 251 N CB 2.461 40.862 38.487 -0.142 0.000 1.160 251 N HN 0.434 nan 8.380 nan 0.000 0.495 252 L N 0.877 122.005 121.223 -0.159 0.000 2.375 252 L HA 0.469 4.811 4.340 0.003 0.000 0.271 252 L C 1.555 178.332 176.870 -0.154 0.000 1.107 252 L CA -0.723 54.008 54.840 -0.183 0.000 0.806 252 L CB 0.817 42.716 42.059 -0.266 0.000 1.146 252 L HN 0.442 nan 8.230 nan 0.000 0.447 253 G N 0.746 109.451 108.800 -0.159 0.000 2.621 253 G HA2 0.130 4.092 3.960 0.003 0.000 0.271 253 G HA3 0.130 4.092 3.960 0.003 0.000 0.271 253 G C 0.419 175.271 174.900 -0.081 0.000 1.236 253 G CA -0.386 44.657 45.100 -0.094 0.000 0.958 253 G HN 0.818 nan 8.290 nan 0.000 0.512 254 E N -0.269 119.944 120.200 0.022 0.000 2.478 254 E HA -0.084 4.267 4.350 0.003 0.000 0.198 254 E C 1.083 177.813 176.600 0.216 0.000 1.046 254 E CA 0.888 57.374 56.400 0.142 0.000 0.870 254 E CB 0.209 29.974 29.700 0.108 0.000 0.818 254 E HN 0.610 nan 8.360 nan 0.000 0.527 255 D N -0.926 119.519 120.400 0.074 0.000 2.339 255 D HA 0.040 4.682 4.640 0.003 0.000 0.217 255 D C 1.343 177.615 176.300 -0.046 0.000 1.050 255 D CA 0.617 54.668 54.000 0.086 0.000 0.856 255 D CB 0.222 41.038 40.800 0.026 0.000 0.922 255 D HN 0.139 nan 8.370 nan 0.000 0.518 256 G N 0.225 108.724 108.800 -0.501 0.000 2.179 256 G HA2 -0.311 3.651 3.960 0.003 0.000 0.260 256 G HA3 -0.311 3.651 3.960 0.003 0.000 0.260 256 G C 0.226 174.851 174.900 -0.459 0.000 0.977 256 G CA 0.264 44.749 45.100 -1.024 0.000 0.641 256 G HN 0.454 nan 8.290 nan 0.000 0.533 257 K N 0.239 120.484 120.400 -0.259 0.000 2.118 257 K HA 0.526 4.848 4.320 0.003 0.000 0.264 257 K C 0.710 177.217 176.600 -0.155 0.000 1.000 257 K CA -0.707 55.483 56.287 -0.162 0.000 0.929 257 K CB 1.882 34.324 32.500 -0.096 0.000 1.021 257 K HN 0.017 nan 8.250 nan 0.000 0.463 258 V N 2.673 122.517 119.914 -0.117 0.000 2.493 258 V HA -0.079 4.043 4.120 0.003 0.000 0.292 258 V C 1.079 177.115 176.094 -0.098 0.000 1.016 258 V CA 0.606 62.839 62.300 -0.111 0.000 1.097 258 V CB 0.535 32.305 31.823 -0.089 0.000 0.947 258 V HN 0.998 nan 8.190 nan 0.000 0.479 259 A N 4.395 127.152 122.820 -0.105 0.000 1.997 259 A HA 0.406 4.728 4.320 0.003 0.000 0.212 259 A C 0.960 178.500 177.584 -0.072 0.000 1.178 259 A CA 0.861 52.851 52.037 -0.080 0.000 0.698 259 A CB 0.155 19.111 19.000 -0.075 0.000 0.842 259 A HN 1.080 nan 8.150 nan 0.000 0.458 260 S N -1.577 114.068 115.700 -0.091 0.000 2.615 260 S HA 0.554 5.026 4.470 0.003 0.000 0.268 260 S C -1.186 173.348 174.600 -0.110 0.000 1.146 260 S CA -0.326 57.825 58.200 -0.082 0.000 0.818 260 S CB 0.796 63.956 63.200 -0.066 0.000 1.111 260 S HN 0.906 nan 8.310 nan 0.000 0.465 261 Q N -0.336 119.408 119.800 -0.094 0.000 2.534 261 Q HA 0.817 5.159 4.340 0.003 0.000 0.290 261 Q C -1.475 174.478 176.000 -0.078 0.000 0.991 261 Q CA -0.958 54.780 55.803 -0.109 0.000 0.783 261 Q CB 1.803 30.479 28.738 -0.103 0.000 1.470 261 Q HN 1.368 nan 8.270 nan 0.000 0.406 262 S N 0.411 116.065 115.700 -0.078 0.000 2.570 262 S HA 0.767 5.238 4.470 0.003 0.000 0.270 262 S C -1.220 173.354 174.600 -0.043 0.000 1.149 262 S CA -1.119 57.051 58.200 -0.049 0.000 0.837 262 S CB 2.037 65.216 63.200 -0.036 0.000 1.124 262 S HN 0.592 nan 8.310 nan 0.000 0.465 263 R N 1.567 122.050 120.500 -0.028 0.000 2.534 263 R HA 0.619 4.961 4.340 0.003 0.000 0.301 263 R C 0.077 176.371 176.300 -0.010 0.000 0.961 263 R CA -0.490 55.596 56.100 -0.023 0.000 0.871 263 R CB 1.815 32.100 30.300 -0.025 0.000 1.170 263 R HN 1.000 nan 8.270 nan 0.000 0.446 264 S N 1.715 117.414 115.700 -0.002 0.000 2.624 264 S HA 0.322 4.794 4.470 0.003 0.000 0.263 264 S C 0.235 174.834 174.600 -0.001 0.000 1.287 264 S CA -0.604 57.604 58.200 0.013 0.000 0.990 264 S CB 1.206 64.428 63.200 0.036 0.000 0.950 264 S HN 0.372 nan 8.310 nan 0.000 0.561 265 K N 0.462 120.868 120.400 0.009 0.000 2.187 265 K HA 0.076 4.398 4.320 0.003 0.000 0.247 265 K C 0.433 177.022 176.600 -0.019 0.000 1.019 265 K CA -0.311 55.974 56.287 -0.003 0.000 0.893 265 K CB 0.153 32.661 32.500 0.014 0.000 1.025 265 K HN 0.681 nan 8.250 nan 0.000 0.500 266 Q N 1.800 121.571 119.800 -0.047 0.000 2.274 266 Q HA -0.090 4.252 4.340 0.003 0.000 0.280 266 Q C 0.506 176.478 176.000 -0.047 0.000 1.047 266 Q CA 0.218 55.961 55.803 -0.101 0.000 0.907 266 Q CB 0.652 29.312 28.738 -0.131 0.000 1.171 266 Q HN 0.599 nan 8.270 nan 0.000 0.381 267 M N 5.157 124.721 119.600 -0.059 0.000 2.412 267 M HA 0.143 4.625 4.480 0.003 0.000 0.263 267 M C -0.560 175.754 176.300 0.024 0.000 1.122 267 M CA 0.780 56.125 55.300 0.075 0.000 1.179 267 M CB 0.529 33.221 32.600 0.152 0.000 1.335 267 M HN 0.605 nan 8.290 nan 0.000 0.465 268 F N -1.678 118.072 119.950 -0.333 0.000 2.613 268 F HA 0.601 5.130 4.527 0.003 0.000 0.314 268 F C -0.583 175.057 175.800 -0.266 0.000 1.075 268 F CA -1.359 56.325 58.000 -0.528 0.000 0.945 268 F CB 0.992 39.377 39.000 -1.024 0.000 1.310 268 F HN -0.243 nan 8.300 nan 0.000 0.467 269 S N 1.771 117.386 115.700 -0.141 0.000 2.422 269 S HA 0.259 4.731 4.470 0.003 0.000 0.283 269 S C 0.810 175.341 174.600 -0.116 0.000 1.163 269 S CA -0.545 57.556 58.200 -0.165 0.000 1.054 269 S CB 0.679 63.860 63.200 -0.031 0.000 0.967 269 S HN 0.641 nan 8.310 nan 0.000 0.499 270 V N 6.392 126.123 119.914 -0.305 0.000 2.332 270 V HA -0.132 3.990 4.120 0.003 0.000 0.248 270 V C 2.424 178.472 176.094 -0.077 0.000 1.055 270 V CA 1.609 63.822 62.300 -0.145 0.000 1.038 270 V CB -0.481 31.211 31.823 -0.218 0.000 0.651 270 V HN 0.702 nan 8.190 nan 0.000 0.450 271 K N -0.257 120.091 120.400 -0.087 0.000 2.116 271 K HA -0.064 4.258 4.320 0.003 0.000 0.203 271 K C 1.697 178.284 176.600 -0.023 0.000 1.052 271 K CA 1.246 57.494 56.287 -0.065 0.000 0.952 271 K CB -0.423 32.041 32.500 -0.060 0.000 0.729 271 K HN 0.474 nan 8.250 nan 0.000 0.446 272 D N -0.222 120.182 120.400 0.008 0.000 2.355 272 D HA -0.027 4.615 4.640 0.003 0.000 0.206 272 D C -0.177 176.217 176.300 0.157 0.000 1.010 272 D CA 0.568 54.597 54.000 0.048 0.000 0.875 272 D CB 0.453 41.264 40.800 0.018 0.000 0.966 272 D HN 0.041 nan 8.370 nan 0.000 0.512 273 D N 0.202 120.706 120.400 0.172 0.000 3.118 273 D HA 0.123 4.765 4.640 0.003 0.000 0.286 273 D C -2.725 173.636 176.300 0.102 0.000 1.255 273 D CA -1.512 52.650 54.000 0.270 0.000 0.748 273 D CB 1.123 42.126 40.800 0.338 0.000 1.332 273 D HN -0.113 nan 8.370 nan 0.000 0.575 274 P HA 0.153 nan 4.420 nan 0.000 0.268 274 P C 0.401 177.422 177.300 -0.465 0.000 1.204 274 P CA -0.228 62.672 63.100 -0.334 0.000 0.768 274 P CB 0.743 31.989 31.700 -0.757 0.000 0.842 275 I N -0.733 119.409 120.570 -0.714 0.000 2.577 275 I HA 0.431 4.603 4.170 0.003 0.000 0.300 275 I C 0.111 176.091 176.117 -0.229 0.000 0.990 275 I CA -1.095 59.930 61.300 -0.459 0.000 1.283 275 I CB 0.278 37.831 38.000 -0.746 0.000 1.411 275 I HN 0.008 nan 8.210 nan 0.000 0.515 276 F N 3.725 123.695 119.950 0.033 0.000 2.518 276 F HA 0.182 4.710 4.527 0.003 0.000 0.359 276 F C 1.580 177.441 175.800 0.101 0.000 1.118 276 F CA -0.209 57.851 58.000 0.100 0.000 1.287 276 F CB 0.688 39.762 39.000 0.124 0.000 1.132 276 F HN 0.538 nan 8.300 nan 0.000 0.587 277 I N 0.414 121.135 120.570 0.252 0.000 2.676 277 I HA 0.117 4.288 4.170 0.003 0.000 0.259 277 I C 1.107 177.447 176.117 0.372 0.000 1.194 277 I CA 0.247 61.680 61.300 0.221 0.000 1.473 277 I CB -0.664 37.401 38.000 0.107 0.000 1.096 277 I HN 0.440 nan 8.210 nan 0.000 0.443 278 A N 4.353 127.396 122.820 0.372 0.000 2.484 278 A HA 0.377 4.699 4.320 0.003 0.000 0.268 278 A C -2.218 175.483 177.584 0.195 0.000 1.114 278 A CA -1.040 51.176 52.037 0.299 0.000 0.780 278 A CB -0.765 18.402 19.000 0.278 0.000 1.061 278 A HN 0.269 nan 8.150 nan 0.000 0.505 279 P HA 0.372 nan 4.420 nan 0.000 0.282 279 P C -0.595 176.618 177.300 -0.145 0.000 1.249 279 P CA -0.269 62.663 63.100 -0.279 0.000 0.806 279 P CB 1.459 33.035 31.700 -0.206 0.000 0.984 280 A N 3.709 126.419 122.820 -0.185 0.000 2.478 280 A HA 0.391 4.713 4.320 0.003 0.000 0.327 280 A C -0.448 177.149 177.584 0.022 0.000 1.431 280 A CA -0.470 51.560 52.037 -0.011 0.000 1.014 280 A CB -0.712 18.321 19.000 0.055 0.000 1.143 280 A HN 0.517 nan 8.150 nan 0.000 0.532 281 L N 2.648 123.893 121.223 0.037 0.000 2.272 281 L HA 0.498 4.840 4.340 0.003 0.000 0.289 281 L C -0.342 176.581 176.870 0.087 0.000 1.032 281 L CA -0.059 54.817 54.840 0.060 0.000 0.810 281 L CB 0.992 43.096 42.059 0.075 0.000 1.205 281 L HN 0.662 nan 8.230 nan 0.000 0.422 282 D N 2.343 122.788 120.400 0.076 0.000 2.529 282 D HA 0.182 4.824 4.640 0.003 0.000 0.273 282 D C 0.682 177.014 176.300 0.053 0.000 1.197 282 D CA -0.355 53.671 54.000 0.042 0.000 1.070 282 D CB 1.597 42.400 40.800 0.005 0.000 1.134 282 D HN 0.563 nan 8.370 nan 0.000 0.590 283 K N -0.641 119.763 120.400 0.007 0.000 2.148 283 K HA -0.122 4.199 4.320 0.003 0.000 0.204 283 K C 0.471 177.071 176.600 0.001 0.000 1.050 283 K CA 1.599 57.908 56.287 0.038 0.000 0.942 283 K CB 0.207 32.712 32.500 0.009 0.000 0.724 283 K HN 0.386 nan 8.250 nan 0.000 0.446 284 D N -0.711 119.516 120.400 -0.288 0.000 2.556 284 D HA 0.037 4.679 4.640 0.003 0.000 0.237 284 D C -0.559 174.868 176.300 -1.456 0.000 1.296 284 D CA -0.336 53.222 54.000 -0.735 0.000 0.807 284 D CB 0.191 40.788 40.800 -0.339 0.000 1.084 284 D HN 0.269 nan 8.370 nan 0.000 0.510 285 K N -1.120 118.630 120.400 -1.084 0.000 2.579 285 K HA 0.800 5.122 4.320 0.003 0.000 0.284 285 K C -1.796 174.655 176.600 -0.248 0.000 0.990 285 K CA -1.185 54.654 56.287 -0.747 0.000 0.880 285 K CB 1.871 34.111 32.500 -0.433 0.000 1.488 285 K HN -0.035 nan 8.250 nan 0.000 0.425 286 A N 1.423 124.164 122.820 -0.131 0.000 2.449 286 A HA 0.607 4.929 4.320 0.003 0.000 0.302 286 A C -1.439 175.856 177.584 -0.482 0.000 1.048 286 A CA -0.795 51.117 52.037 -0.209 0.000 0.708 286 A CB 0.998 19.995 19.000 -0.004 0.000 1.274 286 A HN 0.731 nan 8.150 nan 0.000 0.410 287 H N 0.481 119.405 119.070 -0.243 0.000 2.569 287 H HA 0.674 5.232 4.556 0.003 0.000 0.357 287 H C -1.590 173.452 175.328 -0.476 0.000 1.153 287 H CA -0.226 55.728 56.048 -0.157 0.000 1.193 287 H CB 1.647 31.404 29.762 -0.008 0.000 1.602 287 H HN 0.531 nan 8.280 nan 0.000 0.523 288 F N 0.510 120.581 119.950 0.202 0.000 2.565 288 F HA 0.315 4.843 4.527 0.003 0.000 0.313 288 F C 0.224 176.085 175.800 0.100 0.000 1.091 288 F CA -1.112 56.966 58.000 0.131 0.000 0.915 288 F CB 1.929 40.977 39.000 0.079 0.000 1.208 288 F HN 0.275 nan 8.300 nan 0.000 0.453 289 V N -0.220 119.843 119.914 0.247 0.000 2.713 289 V HA 0.893 5.015 4.120 0.003 0.000 0.307 289 V C -0.169 176.132 176.094 0.346 0.000 1.052 289 V CA -0.627 61.774 62.300 0.168 0.000 0.967 289 V CB 1.377 33.202 31.823 0.004 0.000 1.019 289 V HN 0.856 nan 8.190 nan 0.000 0.459 290 S N 2.154 118.033 115.700 0.299 0.000 2.718 290 S HA 0.491 4.962 4.470 0.003 0.000 0.300 290 S C 0.548 175.355 174.600 0.344 0.000 1.117 290 S CA -0.589 57.791 58.200 0.300 0.000 1.002 290 S CB 1.029 64.403 63.200 0.291 0.000 1.092 290 S HN 0.716 nan 8.310 nan 0.000 0.542 291 Y N -0.493 119.691 120.300 -0.193 0.000 2.315 291 Y HA -0.145 4.407 4.550 0.003 0.000 0.288 291 Y C 1.008 176.658 175.900 -0.416 0.000 1.154 291 Y CA 1.227 59.083 58.100 -0.408 0.000 1.229 291 Y CB -0.219 37.728 38.460 -0.856 0.000 0.980 291 Y HN 0.713 nan 8.280 nan 0.000 0.540 292 Y N -1.182 119.241 120.300 0.205 0.000 2.485 292 Y HA 0.324 4.876 4.550 0.003 0.000 0.260 292 Y C 1.462 177.410 175.900 0.081 0.000 1.173 292 Y CA 0.096 58.266 58.100 0.116 0.000 1.252 292 Y CB 0.769 39.287 38.460 0.097 0.000 1.123 292 Y HN 0.085 nan 8.280 nan 0.000 0.524 293 G N 0.499 109.394 108.800 0.158 0.000 2.132 293 G HA2 -0.255 3.707 3.960 0.003 0.000 0.228 293 G HA3 -0.255 3.707 3.960 0.003 0.000 0.228 293 G C -0.261 174.646 174.900 0.012 0.000 1.000 293 G CA -0.352 44.786 45.100 0.062 0.000 0.693 293 G HN 0.282 nan 8.290 nan 0.000 0.515 294 N N -0.750 117.969 118.700 0.032 0.000 2.482 294 N HA 0.659 5.401 4.740 0.003 0.000 0.279 294 N C -0.080 175.262 175.510 -0.280 0.000 1.182 294 N CA -0.207 52.762 53.050 -0.135 0.000 0.969 294 N CB 1.958 40.403 38.487 -0.071 0.000 1.201 294 N HN 0.141 nan 8.380 nan 0.000 0.523 295 V N 1.612 121.131 119.914 -0.657 0.000 2.540 295 V HA 0.418 4.540 4.120 0.003 0.000 0.302 295 V C -1.124 174.601 176.094 -0.614 0.000 1.035 295 V CA -0.677 61.201 62.300 -0.703 0.000 0.873 295 V CB 0.770 31.684 31.823 -1.516 0.000 0.992 295 V HN 0.497 nan 8.190 nan 0.000 0.428 296 Y N 1.286 121.596 120.300 0.017 0.000 2.509 296 Y HA 0.742 5.294 4.550 0.003 0.000 0.341 296 Y C 0.526 176.616 175.900 0.317 0.000 1.038 296 Y CA -0.529 57.681 58.100 0.183 0.000 1.089 296 Y CB 2.525 41.100 38.460 0.191 0.000 1.241 296 Y HN 0.597 nan 8.280 nan 0.000 0.468 297 S N 0.867 116.841 115.700 0.455 0.000 2.548 297 S HA 0.865 5.337 4.470 0.003 0.000 0.286 297 S C -1.287 173.493 174.600 0.300 0.000 1.098 297 S CA -0.921 57.484 58.200 0.341 0.000 0.930 297 S CB 1.833 65.214 63.200 0.301 0.000 1.070 297 S HN 0.719 nan 8.310 nan 0.000 0.480 298 A N 1.829 124.799 122.820 0.250 0.000 2.332 298 A HA 0.612 4.934 4.320 0.003 0.000 0.300 298 A C -1.175 176.510 177.584 0.169 0.000 1.153 298 A CA -0.596 51.602 52.037 0.268 0.000 0.764 298 A CB 0.667 19.909 19.000 0.404 0.000 1.174 298 A HN 0.698 nan 8.150 nan 0.000 0.467 299 D N 3.001 123.462 120.400 0.100 0.000 2.317 299 D HA 0.423 5.064 4.640 0.003 0.000 0.234 299 D C -0.544 175.783 176.300 0.045 0.000 1.112 299 D CA -0.226 53.748 54.000 -0.044 0.000 0.840 299 D CB 0.571 41.353 40.800 -0.029 0.000 1.078 299 D HN 0.422 nan 8.370 nan 0.000 0.486 300 F N 1.619 121.584 119.950 0.024 0.000 2.855 300 F HA 0.212 4.741 4.527 0.003 0.000 0.317 300 F C 1.639 177.448 175.800 0.015 0.000 1.169 300 F CA -0.698 57.315 58.000 0.022 0.000 1.299 300 F CB -0.327 38.689 39.000 0.027 0.000 0.962 300 F HN 0.161 nan 8.300 nan 0.000 0.506 301 S N -0.359 115.292 115.700 -0.082 0.000 2.399 301 S HA 0.117 4.589 4.470 0.003 0.000 0.231 301 S C 1.232 175.852 174.600 0.033 0.000 1.022 301 S CA 0.627 58.801 58.200 -0.042 0.000 0.983 301 S CB -0.795 62.363 63.200 -0.070 0.000 0.803 301 S HN 0.547 nan 8.310 nan 0.000 0.480 302 G N 0.234 109.065 108.800 0.051 0.000 2.552 302 G HA2 0.448 4.410 3.960 0.003 0.000 0.318 302 G HA3 0.448 4.410 3.960 0.003 0.000 0.318 302 G C -0.268 174.677 174.900 0.074 0.000 1.240 302 G CA -0.334 44.798 45.100 0.053 0.000 1.002 302 G HN 0.083 nan 8.290 nan 0.000 0.493 303 D N -0.258 120.171 120.400 0.048 0.000 2.178 303 D HA -0.027 4.615 4.640 0.003 0.000 0.202 303 D C 0.545 176.867 176.300 0.036 0.000 0.974 303 D CA 0.981 55.002 54.000 0.036 0.000 0.841 303 D CB 0.281 41.090 40.800 0.015 0.000 0.953 303 D HN 0.260 nan 8.370 nan 0.000 0.478 304 E N 0.896 121.119 120.200 0.039 0.000 2.200 304 E HA 0.239 4.591 4.350 0.003 0.000 0.283 304 E C -0.204 176.437 176.600 0.069 0.000 1.015 304 E CA -0.495 55.928 56.400 0.040 0.000 0.819 304 E CB 2.269 31.986 29.700 0.028 0.000 1.081 304 E HN -0.155 nan 8.360 nan 0.000 0.397 305 V N 3.907 123.870 119.914 0.081 0.000 2.555 305 V HA 0.083 4.205 4.120 0.003 0.000 0.286 305 V C 0.553 176.708 176.094 0.101 0.000 1.044 305 V CA -0.105 62.269 62.300 0.124 0.000 1.026 305 V CB 0.393 32.300 31.823 0.139 0.000 0.981 305 V HN 0.423 nan 8.190 nan 0.000 0.480 306 K N 3.887 124.350 120.400 0.105 0.000 2.206 306 K HA 0.670 4.992 4.320 0.003 0.000 0.264 306 K C -0.640 176.031 176.600 0.118 0.000 0.967 306 K CA -0.564 55.777 56.287 0.090 0.000 0.844 306 K CB 2.008 34.549 32.500 0.068 0.000 1.099 306 K HN 0.626 nan 8.250 nan 0.000 0.441 307 V N -0.716 119.272 119.914 0.123 0.000 2.815 307 V HA 0.688 4.810 4.120 0.003 0.000 0.314 307 V C -0.841 175.359 176.094 0.177 0.000 1.064 307 V CA -0.711 61.689 62.300 0.166 0.000 0.952 307 V CB 1.671 33.592 31.823 0.162 0.000 1.020 307 V HN 0.946 nan 8.190 nan 0.000 0.439 308 D N 0.537 121.077 120.400 0.235 0.000 2.643 308 D HA 0.840 5.482 4.640 0.003 0.000 0.283 308 D C -0.132 176.347 176.300 0.298 0.000 1.242 308 D CA 0.109 54.248 54.000 0.232 0.000 0.863 308 D CB 1.259 42.170 40.800 0.186 0.000 1.382 308 D HN 1.959 nan 8.370 nan 0.000 0.444 309 G N -0.822 108.104 108.800 0.209 0.000 2.459 309 G HA2 0.329 4.291 3.960 0.003 0.000 0.685 309 G HA3 0.329 4.291 3.960 0.003 0.000 0.685 309 G C -3.123 171.779 174.900 0.004 0.000 1.303 309 G CA -0.616 44.490 45.100 0.010 0.000 0.907 309 G HN 0.666 nan 8.290 nan 0.000 0.632 310 P HA 0.599 nan 4.420 nan 0.000 0.287 310 P C -0.390 176.857 177.300 -0.088 0.000 1.270 310 P CA -0.630 62.148 63.100 -0.536 0.000 0.844 310 P CB 0.899 32.328 31.700 -0.452 0.000 1.068 311 W N 0.212 121.399 121.300 -0.187 0.000 2.639 311 W HA 0.595 5.257 4.660 0.003 0.000 0.347 311 W C -0.934 175.550 176.519 -0.059 0.000 1.067 311 W CA -1.163 56.131 57.345 -0.085 0.000 1.218 311 W CB 0.721 30.151 29.460 -0.050 0.000 1.393 311 W HN 0.261 nan 8.180 nan 0.000 0.557 312 S N 1.338 117.173 115.700 0.225 0.000 2.525 312 S HA 0.301 4.773 4.470 0.003 0.000 0.278 312 S C 0.990 175.707 174.600 0.196 0.000 1.234 312 S CA -0.665 57.599 58.200 0.105 0.000 1.058 312 S CB 0.818 64.097 63.200 0.131 0.000 0.983 312 S HN 0.524 nan 8.310 nan 0.000 0.495 313 L N 4.058 125.307 121.223 0.043 0.000 2.456 313 L HA 0.099 4.441 4.340 0.003 0.000 0.224 313 L C 0.054 177.114 176.870 0.317 0.000 1.148 313 L CA 0.701 55.649 54.840 0.179 0.000 0.825 313 L CB -0.362 41.757 42.059 0.100 0.000 0.937 313 L HN 0.481 nan 8.230 nan 0.000 0.450 314 L N 0.371 121.743 121.223 0.249 0.000 2.317 314 L HA 0.303 4.645 4.340 0.003 0.000 0.281 314 L C -0.159 176.806 176.870 0.157 0.000 1.024 314 L CA -0.841 54.153 54.840 0.257 0.000 0.810 314 L CB 1.301 43.501 42.059 0.235 0.000 1.240 314 L HN 0.111 nan 8.230 nan 0.000 0.427 315 N N 0.047 118.805 118.700 0.097 0.000 2.476 315 N HA 0.151 4.892 4.740 0.003 0.000 0.287 315 N C 0.214 175.767 175.510 0.072 0.000 1.262 315 N CA -0.610 52.471 53.050 0.053 0.000 0.980 315 N CB 0.493 38.974 38.487 -0.010 0.000 1.163 315 N HN 0.383 nan 8.380 nan 0.000 0.592 316 D N -0.745 119.685 120.400 0.051 0.000 2.117 316 D HA -0.163 4.479 4.640 0.003 0.000 0.198 316 D C 1.329 177.676 176.300 0.078 0.000 0.982 316 D CA 1.167 55.203 54.000 0.062 0.000 0.828 316 D CB -0.211 40.615 40.800 0.042 0.000 0.967 316 D HN 0.804 nan 8.370 nan 0.000 0.464 317 E N 0.489 120.725 120.200 0.060 0.000 2.077 317 E HA -0.183 4.169 4.350 0.003 0.000 0.193 317 E C 1.263 177.957 176.600 0.155 0.000 0.989 317 E CA 1.205 57.653 56.400 0.080 0.000 0.800 317 E CB 0.198 29.918 29.700 0.034 0.000 0.746 317 E HN 0.134 nan 8.360 nan 0.000 0.452 318 D N 0.581 121.071 120.400 0.150 0.000 2.123 318 D HA -0.166 4.476 4.640 0.003 0.000 0.196 318 D C 1.812 178.349 176.300 0.394 0.000 0.992 318 D CA 1.132 55.318 54.000 0.310 0.000 0.833 318 D CB -0.153 40.822 40.800 0.292 0.000 0.954 318 D HN 0.217 nan 8.370 nan 0.000 0.455 319 K N 0.724 121.271 120.400 0.245 0.000 2.097 319 K HA -0.035 4.287 4.320 0.003 0.000 0.206 319 K C 2.154 178.855 176.600 0.168 0.000 1.049 319 K CA 1.026 57.429 56.287 0.195 0.000 0.933 319 K CB -0.080 32.500 32.500 0.134 0.000 0.717 319 K HN 0.026 nan 8.250 nan 0.000 0.442 320 A N 1.665 124.580 122.820 0.159 0.000 1.972 320 A HA -0.166 4.156 4.320 0.003 0.000 0.219 320 A C 1.607 179.269 177.584 0.130 0.000 1.169 320 A CA 1.445 53.557 52.037 0.125 0.000 0.635 320 A CB -0.132 18.934 19.000 0.110 0.000 0.810 320 A HN 0.185 nan 8.150 nan 0.000 0.446 321 K N -0.738 119.782 120.400 0.201 0.000 2.372 321 K HA 0.092 4.414 4.320 0.003 0.000 0.200 321 K C -0.379 176.218 176.600 -0.005 0.000 1.022 321 K CA -0.025 56.338 56.287 0.126 0.000 1.125 321 K CB 0.252 32.893 32.500 0.235 0.000 0.855 321 K HN 0.403 nan 8.250 nan 0.000 0.524 322 N N 0.419 119.171 118.700 0.087 0.000 2.754 322 N HA -0.163 4.579 4.740 0.003 0.000 0.248 322 N C -1.217 174.269 175.510 -0.039 0.000 1.093 322 N CA 0.759 53.828 53.050 0.033 0.000 0.699 322 N CB -1.435 37.044 38.487 -0.014 0.000 1.016 322 N HN 0.256 nan 8.380 nan 0.000 0.552 323 W N 0.535 121.842 121.300 0.012 0.000 2.264 323 W HA 0.324 4.986 4.660 0.003 0.000 0.331 323 W C 1.200 177.594 176.519 -0.209 0.000 1.364 323 W CA -0.091 57.195 57.345 -0.099 0.000 1.253 323 W CB 0.572 30.048 29.460 0.027 0.000 1.215 323 W HN 0.058 nan 8.180 nan 0.000 0.561 324 V N 1.640 121.424 119.914 -0.217 0.000 3.188 324 V HA 0.676 4.797 4.120 0.003 0.000 0.305 324 V C -2.832 173.017 176.094 -0.408 0.000 1.232 324 V CA -3.483 58.662 62.300 -0.257 0.000 1.043 324 V CB 1.789 33.484 31.823 -0.213 0.000 1.068 324 V HN 0.226 nan 8.190 nan 0.000 0.439 325 P HA 0.617 nan 4.420 nan 0.000 0.274 325 P C -0.162 177.101 177.300 -0.061 0.000 1.237 325 P CA 0.335 63.298 63.100 -0.228 0.000 0.793 325 P CB 1.030 32.554 31.700 -0.293 0.000 0.977 326 G N -0.593 108.210 108.800 0.005 0.000 2.732 326 G HA2 0.649 4.611 3.960 0.003 0.000 0.296 326 G HA3 0.649 4.611 3.960 0.003 0.000 0.296 326 G C -0.879 174.036 174.900 0.024 0.000 1.448 326 G CA -0.192 44.987 45.100 0.131 0.000 0.911 326 G HN 0.795 nan 8.290 nan 0.000 0.528 327 G N -0.521 108.259 108.800 -0.034 0.000 2.302 327 G HA2 0.343 4.304 3.960 0.003 0.000 0.264 327 G HA3 0.343 4.304 3.960 0.003 0.000 0.264 327 G C -0.554 174.269 174.900 -0.128 0.000 1.335 327 G CA 0.113 45.209 45.100 -0.007 0.000 0.982 327 G HN 0.711 nan 8.290 nan 0.000 0.473 328 Y N 0.036 120.436 120.300 0.166 0.000 3.052 328 Y HA 0.395 4.948 4.550 0.004 0.000 0.176 328 Y C 1.560 177.611 175.900 0.252 0.000 0.916 328 Y CA 0.208 58.404 58.100 0.161 0.000 1.720 328 Y CB 0.265 38.635 38.460 -0.151 0.000 1.299 328 Y HN 0.300 nan 8.280 nan 0.000 0.428 329 N N 2.994 121.886 118.700 0.321 0.000 3.050 329 N HA 0.119 4.861 4.740 0.003 0.000 0.289 329 N C 0.492 176.123 175.510 0.203 0.000 1.209 329 N CA 0.224 53.431 53.050 0.261 0.000 1.154 329 N CB 0.165 38.765 38.487 0.189 0.000 1.444 329 N HN 0.486 nan 8.380 nan 0.000 0.529 330 L N -0.837 120.465 121.223 0.132 0.000 2.607 330 L HA 0.305 4.647 4.340 0.003 0.000 0.228 330 L C 0.279 176.978 176.870 -0.285 0.000 1.123 330 L CA -0.073 54.778 54.840 0.019 0.000 0.890 330 L CB 0.211 42.249 42.059 -0.036 0.000 1.103 330 L HN -0.070 nan 8.230 nan 0.000 0.468 331 V N -2.660 117.155 119.914 -0.165 0.000 3.102 331 V HA 1.053 5.175 4.120 0.003 0.000 0.312 331 V C -0.115 175.935 176.094 -0.073 0.000 1.135 331 V CA 0.059 62.264 62.300 -0.158 0.000 1.022 331 V CB 1.230 32.996 31.823 -0.094 0.000 1.056 331 V HN 0.123 nan 8.190 nan 0.000 0.436 332 G N 0.530 109.327 108.800 -0.005 0.000 2.677 332 G HA2 0.671 4.632 3.960 0.003 0.000 0.291 332 G HA3 0.671 4.632 3.960 0.003 0.000 0.291 332 G C -2.371 172.634 174.900 0.175 0.000 1.435 332 G CA -0.745 44.394 45.100 0.065 0.000 0.826 332 G HN 1.184 nan 8.290 nan 0.000 0.491 333 L N 0.737 122.061 121.223 0.169 0.000 2.410 333 L HA 0.543 4.885 4.340 0.003 0.000 0.270 333 L C -0.497 176.508 176.870 0.225 0.000 0.983 333 L CA -0.843 54.120 54.840 0.205 0.000 0.822 333 L CB 1.961 44.109 42.059 0.147 0.000 1.285 333 L HN 0.727 nan 8.230 nan 0.000 0.409 334 H N 4.958 124.152 119.070 0.207 0.000 2.761 334 H HA 0.293 4.850 4.556 0.003 0.000 0.284 334 H C 0.440 175.820 175.328 0.085 0.000 1.105 334 H CA -0.089 56.044 56.048 0.141 0.000 1.352 334 H CB 0.938 30.837 29.762 0.227 0.000 1.423 334 H HN 0.736 nan 8.280 nan 0.000 0.464 335 R N 2.984 123.338 120.500 -0.243 0.000 2.092 335 R HA -0.082 4.260 4.340 0.003 0.000 0.231 335 R C 2.179 178.373 176.300 -0.177 0.000 1.119 335 R CA 1.238 57.251 56.100 -0.144 0.000 0.970 335 R CB 0.102 30.338 30.300 -0.106 0.000 0.864 335 R HN 0.591 nan 8.270 nan 0.000 0.440 336 A N 0.876 123.473 122.820 -0.371 0.000 1.969 336 A HA -0.152 4.170 4.320 0.003 0.000 0.218 336 A C 2.127 179.703 177.584 -0.014 0.000 1.169 336 A CA 1.895 53.827 52.037 -0.174 0.000 0.635 336 A CB -0.243 18.660 19.000 -0.161 0.000 0.810 336 A HN 0.422 nan 8.150 nan 0.000 0.445 337 S N -2.955 112.810 115.700 0.109 0.000 2.502 337 S HA 0.399 4.871 4.470 0.003 0.000 0.215 337 S C 1.474 176.129 174.600 0.093 0.000 1.009 337 S CA 1.129 59.433 58.200 0.174 0.000 0.908 337 S CB -0.013 63.370 63.200 0.305 0.000 0.801 337 S HN 1.880 nan 8.310 nan 0.000 0.505 338 G N 1.796 110.645 108.800 0.082 0.000 2.148 338 G HA2 -0.283 3.679 3.960 0.003 0.000 0.254 338 G HA3 -0.283 3.679 3.960 0.003 0.000 0.254 338 G C 0.074 174.983 174.900 0.015 0.000 0.981 338 G CA 0.064 45.188 45.100 0.040 0.000 0.670 338 G HN 0.584 nan 8.290 nan 0.000 0.528 339 R N -0.285 120.250 120.500 0.058 0.000 2.442 339 R HA 0.494 4.836 4.340 0.003 0.000 0.291 339 R C 0.535 176.766 176.300 -0.115 0.000 1.069 339 R CA 0.042 56.087 56.100 -0.092 0.000 1.022 339 R CB 0.671 30.881 30.300 -0.150 0.000 0.976 339 R HN 0.430 nan 8.270 nan 0.000 0.443 340 M N 3.435 122.892 119.600 -0.237 0.000 2.336 340 M HA 0.315 4.797 4.480 0.003 0.000 0.342 340 M C -1.577 174.503 176.300 -0.367 0.000 1.128 340 M CA -0.633 54.570 55.300 -0.161 0.000 1.016 340 M CB 1.050 33.595 32.600 -0.091 0.000 1.665 340 M HN 0.435 nan 8.290 nan 0.000 0.445 341 Y N 3.553 123.809 120.300 -0.073 0.000 2.341 341 Y HA 0.664 5.216 4.550 0.003 0.000 0.337 341 Y C -0.587 175.181 175.900 -0.220 0.000 1.014 341 Y CA -0.713 57.307 58.100 -0.133 0.000 1.111 341 Y CB 1.689 40.043 38.460 -0.176 0.000 1.194 341 Y HN 0.387 nan 8.280 nan 0.000 0.462 342 V N 3.921 123.764 119.914 -0.118 0.000 2.733 342 V HA 0.344 4.466 4.120 0.003 0.000 0.306 342 V C -0.762 175.212 176.094 -0.199 0.000 1.084 342 V CA -1.524 60.641 62.300 -0.225 0.000 0.905 342 V CB 1.720 33.441 31.823 -0.170 0.000 1.010 342 V HN 0.580 nan 8.190 nan 0.000 0.424 343 F N 4.939 124.825 119.950 -0.105 0.000 2.456 343 F HA 0.568 5.097 4.527 0.003 0.000 0.358 343 F C 0.492 176.189 175.800 -0.173 0.000 1.095 343 F CA -0.069 57.876 58.000 -0.092 0.000 1.216 343 F CB 0.936 39.908 39.000 -0.047 0.000 1.125 343 F HN 0.236 nan 8.300 nan 0.000 0.549 344 M N 4.304 123.926 119.600 0.037 0.000 2.572 344 M HA 0.378 4.860 4.480 0.003 0.000 0.299 344 M C -0.593 175.844 176.300 0.227 0.000 1.205 344 M CA -0.644 54.579 55.300 -0.127 0.000 0.876 344 M CB 2.450 34.574 32.600 -0.792 0.000 1.728 344 M HN 0.632 nan 8.290 nan 0.000 0.458 345 H N -0.326 118.806 119.070 0.103 0.000 3.012 345 H HA 0.668 5.226 4.556 0.003 0.000 0.367 345 H C -3.288 171.713 175.328 -0.544 0.000 1.211 345 H CA -1.782 54.202 56.048 -0.107 0.000 1.139 345 H CB 1.822 31.568 29.762 -0.027 0.000 1.838 345 H HN 0.285 nan 8.280 nan 0.000 0.550 346 P HA 0.066 nan 4.420 nan 0.000 0.277 346 P C -0.476 176.582 177.300 -0.403 0.000 1.271 346 P CA -0.059 62.336 63.100 -1.174 0.000 0.795 346 P CB 0.813 31.766 31.700 -1.244 0.000 1.101 347 D N -2.539 117.677 120.400 -0.307 0.000 2.800 347 D HA -0.124 4.518 4.640 0.003 0.000 0.232 347 D C 0.727 176.996 176.300 -0.053 0.000 1.137 347 D CA 1.268 55.200 54.000 -0.113 0.000 0.718 347 D CB -1.995 38.770 40.800 -0.058 0.000 1.084 347 D HN 0.650 nan 8.370 nan 0.000 0.432 348 G N 0.513 109.254 108.800 -0.097 0.000 2.432 348 G HA2 0.360 4.321 3.960 0.003 0.000 0.239 348 G HA3 0.360 4.321 3.960 0.003 0.000 0.239 348 G C 0.479 175.364 174.900 -0.024 0.000 1.291 348 G CA 0.233 45.289 45.100 -0.073 0.000 0.863 348 G HN 0.429 nan 8.290 nan 0.000 0.560 349 K N 0.194 120.573 120.400 -0.036 0.000 2.614 349 K HA 0.469 4.791 4.320 0.003 0.000 0.293 349 K C -0.985 175.616 176.600 0.002 0.000 1.045 349 K CA -1.069 55.224 56.287 0.011 0.000 0.880 349 K CB 0.937 33.439 32.500 0.003 0.000 1.552 349 K HN 0.328 nan 8.250 nan 0.000 0.404 350 E N 0.183 120.416 120.200 0.055 0.000 2.558 350 E HA 0.196 4.548 4.350 0.003 0.000 0.255 350 E C 0.792 177.406 176.600 0.023 0.000 0.968 350 E CA 2.335 58.778 56.400 0.071 0.000 0.939 350 E CB -0.210 29.541 29.700 0.085 0.000 0.921 350 E HN 0.843 nan 8.360 nan 0.000 0.477 351 G N 2.984 111.823 108.800 0.065 0.000 2.176 351 G HA2 -0.281 3.680 3.960 0.003 0.000 0.232 351 G HA3 -0.281 3.680 3.960 0.003 0.000 0.232 351 G C 0.740 175.461 174.900 -0.299 0.000 0.986 351 G CA 0.589 45.678 45.100 -0.018 0.000 0.643 351 G HN 0.920 nan 8.290 nan 0.000 0.522 352 T N -1.484 112.810 114.554 -0.433 0.000 3.145 352 T HA 0.238 4.590 4.350 0.003 0.000 0.255 352 T C 1.771 176.123 174.700 -0.580 0.000 1.039 352 T CA 0.868 62.322 62.100 -1.077 0.000 0.928 352 T CB -0.506 67.631 68.868 -1.219 0.000 1.029 352 T HN 0.726 nan 8.240 nan 0.000 0.554 353 H N 1.166 120.014 119.070 -0.369 0.000 2.546 353 H HA 0.218 4.775 4.556 0.003 0.000 0.277 353 H C 0.910 176.186 175.328 -0.086 0.000 1.004 353 H CA 0.452 56.329 56.048 -0.284 0.000 1.231 353 H CB -0.117 29.066 29.762 -0.964 0.000 1.382 353 H HN 0.412 nan 8.280 nan 0.000 0.580 354 K N 0.304 120.488 120.400 -0.361 0.000 2.455 354 K HA 0.157 4.479 4.320 0.003 0.000 0.206 354 K C -0.622 175.967 176.600 -0.018 0.000 1.027 354 K CA -0.531 55.584 56.287 -0.287 0.000 1.113 354 K CB 0.499 32.721 32.500 -0.463 0.000 0.850 354 K HN -0.065 nan 8.250 nan 0.000 0.503 355 F N 2.459 122.205 119.950 -0.340 0.000 2.506 355 F HA 0.144 4.673 4.527 0.003 0.000 0.351 355 F C -1.765 173.855 175.800 -0.300 0.000 1.136 355 F CA -2.943 54.810 58.000 -0.413 0.000 1.298 355 F CB -0.091 38.403 39.000 -0.843 0.000 1.145 355 F HN -0.083 nan 8.300 nan 0.000 0.593 356 P HA 0.106 nan 4.420 nan 0.000 0.268 356 P C -1.063 176.177 177.300 -0.100 0.000 1.208 356 P CA -0.261 62.748 63.100 -0.151 0.000 0.777 356 P CB 0.397 31.988 31.700 -0.181 0.000 0.875 357 A N 2.472 125.194 122.820 -0.164 0.000 2.454 357 A HA 0.388 4.710 4.320 0.003 0.000 0.260 357 A C 1.486 179.109 177.584 0.064 0.000 1.106 357 A CA 0.388 52.411 52.037 -0.023 0.000 0.780 357 A CB -0.399 18.504 19.000 -0.161 0.000 1.044 357 A HN 0.588 nan 8.150 nan 0.000 0.498 358 A N 2.656 125.590 122.820 0.190 0.000 1.930 358 A HA 0.168 4.489 4.320 0.003 0.000 0.215 358 A C 0.824 178.599 177.584 0.319 0.000 1.176 358 A CA 1.198 53.378 52.037 0.239 0.000 0.632 358 A CB -0.029 19.135 19.000 0.274 0.000 0.819 358 A HN 0.835 nan 8.150 nan 0.000 0.445 359 E N -1.601 118.827 120.200 0.380 0.000 2.408 359 E HA 0.575 4.927 4.350 0.003 0.000 0.275 359 E C -1.606 175.193 176.600 0.332 0.000 0.935 359 E CA -0.698 55.921 56.400 0.366 0.000 0.775 359 E CB 1.970 31.953 29.700 0.473 0.000 1.277 359 E HN 0.255 nan 8.360 nan 0.000 0.455 360 I N 1.571 122.339 120.570 0.329 0.000 2.336 360 I HA 0.314 4.486 4.170 0.003 0.000 0.292 360 I C -0.803 175.543 176.117 0.382 0.000 0.991 360 I CA -0.674 60.803 61.300 0.295 0.000 1.227 360 I CB 0.620 38.733 38.000 0.188 0.000 1.366 360 I HN 0.245 nan 8.210 nan 0.000 0.466 361 W N 5.503 126.784 121.300 -0.032 0.000 2.496 361 W HA 0.521 5.183 4.660 0.003 0.000 0.327 361 W C -0.547 175.871 176.519 -0.168 0.000 1.086 361 W CA -1.007 56.273 57.345 -0.109 0.000 1.222 361 W CB 1.131 30.513 29.460 -0.130 0.000 1.304 361 W HN -0.000 nan 8.180 nan 0.000 0.547 362 V N 5.825 125.726 119.914 -0.022 0.000 2.357 362 V HA 0.385 4.507 4.120 0.003 0.000 0.284 362 V C 0.013 175.985 176.094 -0.203 0.000 1.018 362 V CA -0.862 61.268 62.300 -0.283 0.000 0.841 362 V CB 0.769 32.417 31.823 -0.292 0.000 0.991 362 V HN 0.330 nan 8.190 nan 0.000 0.437 363 M N 3.341 122.821 119.600 -0.199 0.000 2.364 363 M HA 0.452 4.934 4.480 0.003 0.000 0.334 363 M C -0.443 175.796 176.300 -0.102 0.000 1.107 363 M CA -0.722 54.543 55.300 -0.058 0.000 0.988 363 M CB 1.555 34.220 32.600 0.109 0.000 1.673 363 M HN 0.546 nan 8.290 nan 0.000 0.441 364 D N 2.409 122.750 120.400 -0.099 0.000 2.339 364 D HA 0.125 4.767 4.640 0.003 0.000 0.241 364 D C 0.953 177.156 176.300 -0.162 0.000 1.183 364 D CA 0.121 54.046 54.000 -0.124 0.000 0.859 364 D CB 1.124 41.846 40.800 -0.131 0.000 1.067 364 D HN 0.754 nan 8.370 nan 0.000 0.484 365 T N 1.158 115.629 114.554 -0.138 0.000 3.072 365 T HA -0.039 4.313 4.350 0.003 0.000 0.266 365 T C 1.461 176.013 174.700 -0.246 0.000 1.127 365 T CA 0.692 62.685 62.100 -0.179 0.000 1.107 365 T CB 0.215 68.941 68.868 -0.237 0.000 0.910 365 T HN 0.309 nan 8.240 nan 0.000 0.513 366 K N 1.318 121.602 120.400 -0.193 0.000 2.067 366 K HA 0.003 4.324 4.320 0.003 0.000 0.203 366 K C 2.711 179.162 176.600 -0.249 0.000 1.048 366 K CA 1.623 57.805 56.287 -0.176 0.000 0.954 366 K CB -0.292 32.142 32.500 -0.109 0.000 0.737 366 K HN 0.551 nan 8.250 nan 0.000 0.444 367 T N -1.127 113.274 114.554 -0.254 0.000 3.088 367 T HA 0.082 4.433 4.350 0.003 0.000 0.259 367 T C 0.370 174.829 174.700 -0.403 0.000 1.122 367 T CA 0.033 61.975 62.100 -0.263 0.000 1.095 367 T CB -0.175 68.581 68.868 -0.187 0.000 0.930 367 T HN 0.142 nan 8.240 nan 0.000 0.508 368 K N 0.919 120.936 120.400 -0.637 0.000 3.117 368 K HA -0.126 4.196 4.320 0.003 0.000 0.269 368 K C -0.703 175.602 176.600 -0.493 0.000 1.098 368 K CA 0.427 56.008 56.287 -1.177 0.000 0.785 368 K CB -1.200 30.426 32.500 -1.457 0.000 1.242 368 K HN 0.497 nan 8.250 nan 0.000 0.491 369 Q N 0.302 119.953 119.800 -0.249 0.000 2.389 369 Q HA 0.324 4.666 4.340 0.003 0.000 0.277 369 Q C -0.510 175.452 176.000 -0.063 0.000 1.082 369 Q CA -0.869 54.876 55.803 -0.096 0.000 0.810 369 Q CB 2.090 30.755 28.738 -0.123 0.000 1.374 369 Q HN 0.251 nan 8.270 nan 0.000 0.422 370 R N 0.728 121.188 120.500 -0.067 0.000 2.491 370 R HA 0.189 4.530 4.340 0.003 0.000 0.283 370 R C 0.893 177.093 176.300 -0.167 0.000 1.072 370 R CA 0.207 56.227 56.100 -0.134 0.000 1.048 370 R CB 0.510 30.637 30.300 -0.287 0.000 0.983 370 R HN 0.561 nan 8.270 nan 0.000 0.450 371 V N 0.504 120.319 119.914 -0.165 0.000 3.455 371 V HA 0.514 4.636 4.120 0.003 0.000 0.250 371 V C 0.303 176.301 176.094 -0.160 0.000 1.230 371 V CA 0.691 62.900 62.300 -0.151 0.000 1.105 371 V CB 0.156 31.904 31.823 -0.125 0.000 0.850 371 V HN 0.715 nan 8.190 nan 0.000 0.461 372 A N 1.163 123.873 122.820 -0.184 0.000 2.610 372 A HA 0.902 5.223 4.320 0.003 0.000 0.291 372 A C -0.825 176.637 177.584 -0.203 0.000 1.086 372 A CA -0.849 51.089 52.037 -0.165 0.000 0.677 372 A CB 1.535 20.479 19.000 -0.093 0.000 1.278 372 A HN 0.657 nan 8.150 nan 0.000 0.414 373 R N 0.438 120.833 120.500 -0.176 0.000 2.584 373 R HA 0.802 5.144 4.340 0.003 0.000 0.276 373 R C -1.265 175.034 176.300 -0.003 0.000 1.046 373 R CA -0.524 55.500 56.100 -0.125 0.000 0.906 373 R CB 1.211 31.285 30.300 -0.377 0.000 1.215 373 R HN 1.195 nan 8.270 nan 0.000 0.449 374 I N -2.134 118.494 120.570 0.095 0.000 3.074 374 I HA 0.632 4.804 4.170 0.003 0.000 0.310 374 I C -2.827 173.392 176.117 0.170 0.000 1.153 374 I CA -3.337 58.031 61.300 0.114 0.000 0.993 374 I CB 2.604 40.668 38.000 0.107 0.000 1.237 374 I HN 0.335 nan 8.210 nan 0.000 0.443 375 P HA 0.138 nan 4.420 nan 0.000 0.266 375 P C 0.553 177.974 177.300 0.201 0.000 1.195 375 P CA 0.099 63.309 63.100 0.184 0.000 0.768 375 P CB 0.814 32.606 31.700 0.153 0.000 0.838 376 G N 2.655 111.568 108.800 0.190 0.000 2.777 376 G HA2 -0.090 3.872 3.960 0.003 0.000 0.211 376 G HA3 -0.090 3.872 3.960 0.003 0.000 0.211 376 G C 0.404 175.360 174.900 0.093 0.000 1.149 376 G CA -0.246 44.953 45.100 0.164 0.000 0.785 376 G HN 0.524 nan 8.290 nan 0.000 0.536 377 R N 0.065 120.619 120.500 0.089 0.000 3.641 377 R HA -0.161 4.181 4.340 0.003 0.000 0.286 377 R C -0.106 176.178 176.300 -0.026 0.000 1.153 377 R CA 0.569 56.697 56.100 0.048 0.000 0.775 377 R CB -1.963 28.390 30.300 0.088 0.000 1.215 377 R HN 0.347 nan 8.270 nan 0.000 0.474 378 D N -2.843 117.523 120.400 -0.058 0.000 2.911 378 D HA -0.202 4.440 4.640 0.003 0.000 0.227 378 D C 0.333 176.509 176.300 -0.206 0.000 1.164 378 D CA 1.684 55.612 54.000 -0.120 0.000 0.782 378 D CB -1.097 39.644 40.800 -0.098 0.000 1.094 378 D HN 0.686 nan 8.370 nan 0.000 0.425 379 A N -0.366 122.262 122.820 -0.320 0.000 2.386 379 A HA 0.510 4.832 4.320 0.003 0.000 0.248 379 A C 1.394 178.519 177.584 -0.765 0.000 1.082 379 A CA -0.024 51.703 52.037 -0.517 0.000 0.789 379 A CB 0.503 19.144 19.000 -0.598 0.000 1.025 379 A HN 0.249 nan 8.150 nan 0.000 0.490 380 L N 0.317 121.264 121.223 -0.461 0.000 2.653 380 L HA 0.205 4.547 4.340 0.003 0.000 0.230 380 L C 0.515 177.480 176.870 0.158 0.000 1.055 380 L CA 0.409 55.153 54.840 -0.161 0.000 0.880 380 L CB 0.426 42.512 42.059 0.046 0.000 1.195 380 L HN 0.607 nan 8.230 nan 0.000 0.492 381 S N 0.254 116.090 115.700 0.226 0.000 2.595 381 S HA 0.803 5.274 4.470 0.003 0.000 0.281 381 S C -0.690 174.171 174.600 0.435 0.000 1.117 381 S CA -0.635 57.793 58.200 0.380 0.000 0.873 381 S CB 2.533 65.825 63.200 0.154 0.000 1.108 381 S HN 0.169 nan 8.310 nan 0.000 0.477 382 M N 0.026 119.799 119.600 0.288 0.000 2.716 382 M HA 0.860 5.342 4.480 0.003 0.000 0.278 382 M C -0.987 175.367 176.300 0.090 0.000 1.281 382 M CA -0.527 54.872 55.300 0.166 0.000 0.814 382 M CB 2.061 34.661 32.600 0.001 0.000 1.719 382 M HN 0.524 nan 8.290 nan 0.000 0.457 383 T N 0.506 115.110 114.554 0.083 0.000 2.840 383 T HA 0.703 5.055 4.350 0.003 0.000 0.317 383 T C -1.961 172.847 174.700 0.180 0.000 1.401 383 T CA -0.653 61.519 62.100 0.120 0.000 1.028 383 T CB 1.694 70.645 68.868 0.137 0.000 1.317 383 T HN 0.623 nan 8.240 nan 0.000 0.495 384 I N 2.851 123.522 120.570 0.169 0.000 2.509 384 I HA 0.433 4.605 4.170 0.003 0.000 0.293 384 I C -0.391 175.722 176.117 -0.007 0.000 1.020 384 I CA -0.729 60.621 61.300 0.083 0.000 1.088 384 I CB 1.688 39.693 38.000 0.009 0.000 1.267 384 I HN 0.774 nan 8.210 nan 0.000 0.430 385 D N 4.262 124.454 120.400 -0.346 0.000 2.349 385 D HA 0.242 4.884 4.640 0.003 0.000 0.232 385 D C 0.890 177.020 176.300 -0.284 0.000 1.071 385 D CA -0.314 53.318 54.000 -0.612 0.000 0.832 385 D CB 1.381 41.306 40.800 -1.458 0.000 1.086 385 D HN 0.278 nan 8.370 nan 0.000 0.504 386 Q N 2.167 121.865 119.800 -0.170 0.000 2.046 386 Q HA -0.151 4.191 4.340 0.003 0.000 0.200 386 Q C 1.424 177.373 176.000 -0.085 0.000 0.975 386 Q CA 1.438 57.177 55.803 -0.107 0.000 0.836 386 Q CB -0.095 28.578 28.738 -0.108 0.000 0.896 386 Q HN 0.710 nan 8.270 nan 0.000 0.428 387 Q N 0.019 119.760 119.800 -0.099 0.000 2.311 387 Q HA -0.020 4.322 4.340 0.003 0.000 0.203 387 Q C 1.430 177.405 176.000 -0.041 0.000 0.954 387 Q CA 0.626 56.395 55.803 -0.056 0.000 0.885 387 Q CB 0.186 28.899 28.738 -0.042 0.000 0.963 387 Q HN 0.083 nan 8.270 nan 0.000 0.471 388 R N 0.446 120.894 120.500 -0.087 0.000 2.362 388 R HA 0.107 4.449 4.340 0.003 0.000 0.227 388 R C -0.457 175.816 176.300 -0.045 0.000 0.905 388 R CA -0.040 56.027 56.100 -0.055 0.000 1.067 388 R CB 0.322 30.583 30.300 -0.066 0.000 1.078 388 R HN 0.144 nan 8.270 nan 0.000 0.516 389 N N 0.849 119.532 118.700 -0.029 0.000 2.708 389 N HA -0.198 4.544 4.740 0.003 0.000 0.255 389 N C -1.197 174.283 175.510 -0.049 0.000 1.046 389 N CA 0.925 53.991 53.050 0.028 0.000 0.715 389 N CB -1.161 37.359 38.487 0.056 0.000 0.895 389 N HN 0.228 nan 8.380 nan 0.000 0.545 390 L N -0.160 120.990 121.223 -0.121 0.000 2.354 390 L HA 0.659 5.001 4.340 0.003 0.000 0.269 390 L C 0.288 177.138 176.870 -0.033 0.000 1.005 390 L CA -0.634 54.155 54.840 -0.085 0.000 0.819 390 L CB 2.243 44.209 42.059 -0.156 0.000 1.311 390 L HN 0.166 nan 8.230 nan 0.000 0.423 391 M N 3.246 122.876 119.600 0.050 0.000 2.326 391 M HA 0.568 5.050 4.480 0.003 0.000 0.306 391 M C -1.881 174.543 176.300 0.207 0.000 1.054 391 M CA -0.475 54.860 55.300 0.058 0.000 0.922 391 M CB 1.844 34.323 32.600 -0.201 0.000 1.632 391 M HN 0.465 nan 8.290 nan 0.000 0.436 392 L N 3.726 125.055 121.223 0.177 0.000 2.322 392 L HA 0.712 5.054 4.340 0.003 0.000 0.279 392 L C 0.139 177.108 176.870 0.166 0.000 1.036 392 L CA -0.690 54.215 54.840 0.109 0.000 0.807 392 L CB 1.876 43.868 42.059 -0.112 0.000 1.226 392 L HN 0.795 nan 8.230 nan 0.000 0.433 393 T N 0.468 115.161 114.554 0.232 0.000 2.924 393 T HA 0.777 5.129 4.350 0.003 0.000 0.291 393 T C -1.005 173.773 174.700 0.130 0.000 1.045 393 T CA -0.798 61.465 62.100 0.271 0.000 1.015 393 T CB 2.212 71.334 68.868 0.424 0.000 1.103 393 T HN 0.373 nan 8.240 nan 0.000 0.496 394 L N 2.027 123.302 121.223 0.086 0.000 2.505 394 L HA 0.575 4.917 4.340 0.003 0.000 0.266 394 L C -0.571 176.265 176.870 -0.056 0.000 0.954 394 L CA -0.349 54.490 54.840 -0.001 0.000 0.852 394 L CB 2.081 44.138 42.059 -0.004 0.000 1.282 394 L HN 0.884 nan 8.230 nan 0.000 0.403 395 D N 2.001 122.356 120.400 -0.076 0.000 2.363 395 D HA 0.395 5.037 4.640 0.003 0.000 0.214 395 D C 1.100 177.338 176.300 -0.102 0.000 1.093 395 D CA 0.560 54.497 54.000 -0.105 0.000 0.837 395 D CB 0.773 41.517 40.800 -0.094 0.000 0.948 395 D HN 0.934 nan 8.370 nan 0.000 0.507 396 G N -0.810 107.931 108.800 -0.098 0.000 2.339 396 G HA2 -0.173 3.788 3.960 0.003 0.000 0.209 396 G HA3 -0.173 3.788 3.960 0.003 0.000 0.209 396 G C 1.084 175.939 174.900 -0.075 0.000 1.015 396 G CA 0.069 45.105 45.100 -0.107 0.000 0.635 396 G HN 0.753 nan 8.290 nan 0.000 0.499 397 G N -0.302 108.461 108.800 -0.062 0.000 2.597 397 G HA2 0.352 4.314 3.960 0.003 0.000 0.196 397 G HA3 0.352 4.314 3.960 0.003 0.000 0.196 397 G C 0.154 175.024 174.900 -0.050 0.000 1.176 397 G CA 0.603 45.678 45.100 -0.040 0.000 0.747 397 G HN 0.463 nan 8.290 nan 0.000 0.821 398 N N 0.394 119.055 118.700 -0.065 0.000 2.269 398 N HA 0.549 5.291 4.740 0.003 0.000 0.304 398 N C -1.373 174.087 175.510 -0.084 0.000 1.072 398 N CA -0.251 52.749 53.050 -0.082 0.000 0.802 398 N CB 3.044 41.491 38.487 -0.067 0.000 1.348 398 N HN -0.137 nan 8.380 nan 0.000 0.484 399 V N 2.180 122.024 119.914 -0.117 0.000 2.417 399 V HA 0.335 4.457 4.120 0.003 0.000 0.291 399 V C -0.208 175.835 176.094 -0.086 0.000 1.024 399 V CA -0.878 61.362 62.300 -0.101 0.000 0.861 399 V CB 1.288 33.016 31.823 -0.157 0.000 0.985 399 V HN 0.543 nan 8.190 nan 0.000 0.436 400 N N 3.343 122.020 118.700 -0.038 0.000 2.430 400 N HA 0.519 5.261 4.740 0.003 0.000 0.292 400 N C -0.873 174.587 175.510 -0.082 0.000 1.051 400 N CA -0.339 52.656 53.050 -0.092 0.000 0.917 400 N CB 2.528 40.988 38.487 -0.046 0.000 1.164 400 N HN 0.368 nan 8.380 nan 0.000 0.484 401 V N 3.120 122.926 119.914 -0.181 0.000 2.384 401 V HA 0.376 4.498 4.120 0.003 0.000 0.287 401 V C -0.934 175.051 176.094 -0.182 0.000 1.020 401 V CA -0.597 61.660 62.300 -0.072 0.000 0.850 401 V CB 0.099 31.935 31.823 0.021 0.000 0.987 401 V HN 0.504 nan 8.190 nan 0.000 0.436 402 Y N 1.687 122.002 120.300 0.025 0.000 2.446 402 Y HA 0.486 5.037 4.550 0.003 0.000 0.345 402 Y C 0.106 176.003 175.900 -0.005 0.000 0.984 402 Y CA -1.057 57.050 58.100 0.013 0.000 1.058 402 Y CB 1.620 40.078 38.460 -0.004 0.000 1.220 402 Y HN 0.625 nan 8.280 nan 0.000 0.455 403 D N 3.652 124.150 120.400 0.163 0.000 2.295 403 D HA 0.176 4.818 4.640 0.003 0.000 0.248 403 D C 0.120 176.454 176.300 0.057 0.000 1.154 403 D CA -0.204 53.847 54.000 0.084 0.000 0.857 403 D CB 0.664 41.506 40.800 0.070 0.000 1.117 403 D HN 0.605 nan 8.370 nan 0.000 0.468 404 I N 1.051 121.607 120.570 -0.024 0.000 3.762 404 I HA 0.192 4.364 4.170 0.003 0.000 0.333 404 I C 1.033 177.049 176.117 -0.168 0.000 1.566 404 I CA -0.479 60.764 61.300 -0.096 0.000 1.129 404 I CB 0.193 38.056 38.000 -0.228 0.000 1.218 404 I HN 0.184 nan 8.210 nan 0.000 0.456 405 S N -0.580 115.071 115.700 -0.081 0.000 2.481 405 S HA 0.090 4.561 4.470 0.003 0.000 0.231 405 S C 0.874 175.438 174.600 -0.061 0.000 0.996 405 S CA 0.376 58.537 58.200 -0.065 0.000 0.942 405 S CB -0.229 62.969 63.200 -0.002 0.000 0.768 405 S HN 0.573 nan 8.310 nan 0.000 0.520 406 Q N 0.179 119.951 119.800 -0.047 0.000 2.458 406 Q HA 0.467 4.808 4.340 0.003 0.000 0.282 406 Q C -2.326 173.657 176.000 -0.028 0.000 1.106 406 Q CA -2.348 53.437 55.803 -0.030 0.000 0.814 406 Q CB 0.952 29.686 28.738 -0.007 0.000 1.425 406 Q HN -0.040 nan 8.270 nan 0.000 0.437 407 P HA -0.156 nan 4.420 nan 0.000 0.216 407 P C -0.163 177.137 177.300 -0.001 0.000 1.150 407 P CA 1.234 64.317 63.100 -0.028 0.000 0.843 407 P CB 0.403 32.076 31.700 -0.045 0.000 0.787 408 E N 0.491 120.695 120.200 0.007 0.000 2.152 408 E HA 0.169 4.520 4.350 0.003 0.000 0.285 408 E C -2.224 174.413 176.600 0.062 0.000 1.043 408 E CA -2.607 53.810 56.400 0.028 0.000 0.839 408 E CB 0.351 30.063 29.700 0.020 0.000 1.069 408 E HN 0.044 nan 8.360 nan 0.000 0.399 409 P HA 0.063 nan 4.420 nan 0.000 0.269 409 P C -1.229 176.192 177.300 0.202 0.000 1.209 409 P CA -0.136 63.034 63.100 0.117 0.000 0.776 409 P CB 0.533 32.230 31.700 -0.005 0.000 0.876 410 K N 2.792 123.333 120.400 0.235 0.000 2.358 410 K HA 0.411 4.733 4.320 0.003 0.000 0.260 410 K C -1.299 175.411 176.600 0.183 0.000 0.956 410 K CA -0.884 55.517 56.287 0.191 0.000 0.834 410 K CB 0.340 32.900 32.500 0.099 0.000 1.102 410 K HN 0.231 nan 8.250 nan 0.000 0.431 411 L N 6.318 127.585 121.223 0.073 0.000 2.418 411 L HA 0.218 4.560 4.340 0.003 0.000 0.274 411 L C -0.024 176.758 176.870 -0.148 0.000 1.135 411 L CA 0.563 55.240 54.840 -0.272 0.000 0.870 411 L CB 0.179 42.071 42.059 -0.278 0.000 1.154 411 L HN 0.899 nan 8.230 nan 0.000 0.462 412 L N 4.935 126.061 121.223 -0.160 0.000 2.221 412 L HA 0.276 4.618 4.340 0.003 0.000 0.202 412 L C 0.775 177.605 176.870 -0.067 0.000 1.074 412 L CA 0.179 54.982 54.840 -0.061 0.000 0.795 412 L CB -0.261 41.798 42.059 0.001 0.000 0.960 412 L HN 0.774 nan 8.230 nan 0.000 0.458 413 R N -1.609 118.826 120.500 -0.109 0.000 2.774 413 R HA 0.409 4.751 4.340 0.003 0.000 0.279 413 R C -1.546 174.683 176.300 -0.117 0.000 1.022 413 R CA -0.713 55.336 56.100 -0.085 0.000 0.855 413 R CB 1.121 31.399 30.300 -0.036 0.000 1.279 413 R HN -0.320 nan 8.270 nan 0.000 0.485 414 T N 1.882 116.381 114.554 -0.092 0.000 2.824 414 T HA 0.488 4.839 4.350 0.003 0.000 0.282 414 T C -0.130 174.519 174.700 -0.086 0.000 0.993 414 T CA -0.646 61.398 62.100 -0.095 0.000 0.967 414 T CB 0.991 69.809 68.868 -0.082 0.000 0.960 414 T HN 0.372 nan 8.240 nan 0.000 0.441 415 I N 3.624 124.124 120.570 -0.117 0.000 2.291 415 I HA 0.229 4.401 4.170 0.003 0.000 0.290 415 I C 0.471 176.494 176.117 -0.157 0.000 1.050 415 I CA -0.693 60.510 61.300 -0.160 0.000 1.245 415 I CB 0.628 38.450 38.000 -0.297 0.000 1.405 415 I HN 0.424 nan 8.210 nan 0.000 0.478 416 E N 4.882 125.022 120.200 -0.099 0.000 2.283 416 E HA 0.254 4.606 4.350 0.003 0.000 0.278 416 E C 0.913 177.476 176.600 -0.061 0.000 1.027 416 E CA -0.095 56.262 56.400 -0.072 0.000 0.843 416 E CB 1.454 31.128 29.700 -0.045 0.000 1.062 416 E HN 0.874 nan 8.360 nan 0.000 0.401 417 G N 2.293 111.065 108.800 -0.045 0.000 2.221 417 G HA2 -0.329 3.633 3.960 0.003 0.000 0.265 417 G HA3 -0.329 3.633 3.960 0.003 0.000 0.265 417 G C 0.912 175.831 174.900 0.031 0.000 1.041 417 G CA 0.447 45.542 45.100 -0.008 0.000 0.807 417 G HN 0.612 nan 8.290 nan 0.000 0.502 418 A N -1.365 121.431 122.820 -0.039 0.000 2.067 418 A HA 0.659 4.980 4.320 0.003 0.000 0.219 418 A C 1.530 179.289 177.584 0.292 0.000 1.158 418 A CA 2.149 54.176 52.037 -0.016 0.000 0.661 418 A CB 0.026 18.827 19.000 -0.332 0.000 0.801 418 A HN 2.398 nan 8.150 nan 0.000 0.452 419 A N -1.870 121.056 122.820 0.178 0.000 2.601 419 A HA 0.604 4.926 4.320 0.003 0.000 0.291 419 A C 0.086 177.730 177.584 0.100 0.000 1.075 419 A CA -0.091 52.067 52.037 0.201 0.000 0.671 419 A CB 0.218 19.271 19.000 0.088 0.000 1.277 419 A HN 0.085 nan 8.150 nan 0.000 0.417 420 E N -0.209 120.044 120.200 0.089 0.000 2.140 420 E HA 0.321 4.673 4.350 0.003 0.000 0.191 420 E C 0.528 177.131 176.600 0.005 0.000 0.973 420 E CA 1.005 57.433 56.400 0.046 0.000 0.829 420 E CB 0.368 30.107 29.700 0.066 0.000 0.781 420 E HN 0.865 nan 8.360 nan 0.000 0.466 421 A N 1.250 124.061 122.820 -0.015 0.000 3.158 421 A HA 0.301 4.623 4.320 0.003 0.000 0.302 421 A C -0.791 176.732 177.584 -0.102 0.000 1.162 421 A CA -0.427 51.574 52.037 -0.059 0.000 0.824 421 A CB 1.022 20.009 19.000 -0.022 0.000 1.322 421 A HN -0.001 nan 8.150 nan 0.000 0.510 422 S N 0.989 116.622 115.700 -0.112 0.000 2.472 422 S HA 0.711 5.183 4.470 0.003 0.000 0.303 422 S C 0.199 174.694 174.600 -0.176 0.000 1.099 422 S CA -0.488 57.632 58.200 -0.133 0.000 1.077 422 S CB 0.749 63.898 63.200 -0.085 0.000 1.031 422 S HN 0.572 nan 8.310 nan 0.000 0.487 423 L N 3.711 124.800 121.223 -0.224 0.000 3.014 423 L HA 0.463 4.804 4.340 0.003 0.000 0.263 423 L C 0.307 177.086 176.870 -0.152 0.000 1.207 423 L CA 0.010 54.695 54.840 -0.258 0.000 1.017 423 L CB 0.342 42.102 42.059 -0.498 0.000 1.360 423 L HN 0.618 nan 8.230 nan 0.000 0.560 424 Q N 0.908 120.645 119.800 -0.106 0.000 2.281 424 Q HA 0.466 4.808 4.340 0.003 0.000 0.263 424 Q C -2.037 173.948 176.000 -0.024 0.000 0.989 424 Q CA -0.163 55.612 55.803 -0.047 0.000 0.852 424 Q CB 3.602 32.309 28.738 -0.053 0.000 1.337 424 Q HN -0.067 nan 8.270 nan 0.000 0.418 425 V N 3.523 123.435 119.914 -0.003 0.000 2.823 425 V HA 0.645 4.767 4.120 0.003 0.000 0.312 425 V C -1.647 174.445 176.094 -0.004 0.000 1.072 425 V CA -0.140 62.151 62.300 -0.015 0.000 0.937 425 V CB 2.406 34.189 31.823 -0.066 0.000 1.013 425 V HN 0.924 nan 8.190 nan 0.000 0.430 426 Q N 3.834 123.643 119.800 0.015 0.000 2.379 426 Q HA 0.496 4.838 4.340 0.003 0.000 0.278 426 Q C -1.734 174.320 176.000 0.090 0.000 1.068 426 Q CA -0.481 55.366 55.803 0.073 0.000 0.816 426 Q CB 3.008 31.810 28.738 0.107 0.000 1.387 426 Q HN 0.698 nan 8.270 nan 0.000 0.413 427 F N 0.831 120.870 119.950 0.148 0.000 2.389 427 F HA 0.120 4.649 4.527 0.004 0.000 0.337 427 F C 1.010 176.971 175.800 0.269 0.000 1.112 427 F CA -0.231 57.885 58.000 0.194 0.000 1.192 427 F CB 0.603 39.660 39.000 0.094 0.000 1.185 427 F HN 0.442 nan 8.300 nan 0.000 0.552 428 H N 3.772 123.154 119.070 0.521 0.000 3.004 428 H HA 0.084 4.641 4.556 0.003 0.000 0.316 428 H C -2.236 173.233 175.328 0.235 0.000 1.014 428 H CA -1.399 54.878 56.048 0.381 0.000 1.454 428 H CB 0.781 30.779 29.762 0.392 0.000 1.472 428 H HN 0.212 nan 8.280 nan 0.000 0.571 429 P HA -0.070 nan 4.420 nan 0.000 0.268 429 P C 0.615 178.048 177.300 0.222 0.000 1.204 429 P CA 0.133 63.326 63.100 0.154 0.000 0.768 429 P CB 0.751 32.471 31.700 0.033 0.000 0.842 430 V N -0.061 119.931 119.914 0.130 0.000 3.548 430 V HA 0.334 4.455 4.120 0.003 0.000 0.279 430 V C 1.546 177.673 176.094 0.056 0.000 1.446 430 V CA 1.162 63.522 62.300 0.099 0.000 1.023 430 V CB -0.293 31.576 31.823 0.077 0.000 0.820 430 V HN 0.511 nan 8.190 nan 0.000 0.438 431 G N 0.548 109.372 108.800 0.040 0.000 2.920 431 G HA2 0.434 4.396 3.960 0.003 0.000 0.208 431 G HA3 0.434 4.396 3.960 0.003 0.000 0.208 431 G C 1.016 175.931 174.900 0.025 0.000 1.159 431 G CA 0.631 45.745 45.100 0.023 0.000 0.784 431 G HN 1.445 nan 8.290 nan 0.000 0.535 432 G N 0.000 108.820 108.800 0.033 0.000 5.446 432 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 432 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 432 G CA 0.000 45.117 45.100 0.028 0.000 0.502 432 G HN 0.000 nan 8.290 nan 0.000 0.925