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 2ok6_1_A DATA FIRST_RESID 74 DATA SEQUENCE EVLTGGHSVS APQENRIYVM DSVFMHLTES RVHVYDYTNG KFLGMVPTAF DATA SEQUENCE NGHVQVSNDG KKIYTMTTYH ERITRGKRSD VVEVWDADKL TFEKEISLPP DATA SEQUENCE KRVQGLNYDG LFRQTTDGKF IVLQNASPAT SIGIVDVAKG DYVEDVTAAA DATA SEQUENCE GcWSVIPQPN RPRSFMTIcG DGGLLTINLG EDGKVASQSR SKQMFSVKDD DATA SEQUENCE PIFIAPALDK DKAHFVSYYG NVYSADFSGD EVKVDGPWSL LNDEDKAKNW DATA SEQUENCE VPGGYNLVGL HRASGRMYVF MHPDGKEGTH KFPAAEIWVM DTKTKQRVAR DATA SEQUENCE IPGRDALSMT IDQQRNLMLT LDGGNVNVYD ISQPEPKLLR TIEGAAEASL DATA SEQUENCE QVQFHPVGG 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.609 176.600 0.015 0.000 1.382 74 E CA 0.000 56.407 56.400 0.011 0.000 0.976 74 E CB 0.000 29.705 29.700 0.008 0.000 0.812 75 V N 1.949 121.875 119.914 0.021 0.000 2.623 75 V HA 0.305 4.427 4.120 0.003 0.000 0.304 75 V C -0.873 175.244 176.094 0.038 0.000 1.054 75 V CA -0.807 61.509 62.300 0.026 0.000 0.882 75 V CB 1.745 33.583 31.823 0.025 0.000 1.002 75 V HN 0.562 nan 8.190 nan 0.000 0.424 76 L N 5.632 126.878 121.223 0.038 0.000 2.410 76 L HA 0.619 4.961 4.340 0.003 0.000 0.273 76 L C 0.509 177.422 176.870 0.072 0.000 1.152 76 L CA 0.953 55.826 54.840 0.054 0.000 0.855 76 L CB 1.074 43.159 42.059 0.044 0.000 1.129 76 L HN 0.945 nan 8.230 nan 0.000 0.463 77 T N 1.920 116.550 114.554 0.126 0.000 2.887 77 T HA 0.886 5.238 4.350 0.003 0.000 0.288 77 T C 0.086 174.881 174.700 0.158 0.000 1.021 77 T CA -0.271 61.909 62.100 0.134 0.000 1.000 77 T CB 1.595 70.573 68.868 0.183 0.000 1.034 77 T HN 0.782 nan 8.240 nan 0.000 0.467 78 G N -0.885 107.915 108.800 0.000 0.000 2.795 78 G HA2 0.603 4.564 3.960 0.003 0.000 0.267 78 G HA3 0.603 4.564 3.960 0.003 0.000 0.267 78 G C 0.844 175.553 174.900 -0.317 0.000 1.362 78 G CA -0.569 44.507 45.100 -0.039 0.000 1.048 78 G HN 1.952 nan 8.290 nan 0.000 0.547 79 G N -1.729 106.957 108.800 -0.190 0.000 2.159 79 G HA2 -0.219 3.742 3.960 0.003 0.000 0.256 79 G HA3 -0.219 3.742 3.960 0.003 0.000 0.256 79 G C 0.352 175.122 174.900 -0.216 0.000 0.977 79 G CA 0.485 45.464 45.100 -0.202 0.000 0.652 79 G HN 0.799 nan 8.290 nan 0.000 0.531 80 H N 0.575 119.665 119.070 0.034 0.000 2.505 80 H HA 0.576 5.133 4.556 0.001 0.000 0.351 80 H C 0.451 175.799 175.328 0.035 0.000 1.151 80 H CA 0.489 56.554 56.048 0.029 0.000 1.339 80 H CB 1.416 31.193 29.762 0.025 0.000 1.483 80 H HN 0.214 nan 8.280 nan 0.000 0.558 81 S N 0.629 116.427 115.700 0.165 0.000 2.672 81 S HA 0.189 4.661 4.470 0.003 0.000 0.276 81 S C 0.314 174.961 174.600 0.078 0.000 1.207 81 S CA -0.894 57.367 58.200 0.102 0.000 1.002 81 S CB 1.508 64.751 63.200 0.072 0.000 0.998 81 S HN 0.292 nan 8.310 nan 0.000 0.542 82 V N 2.847 122.793 119.914 0.053 0.000 2.788 82 V HA -0.009 4.113 4.120 0.003 0.000 0.307 82 V C 1.534 177.626 176.094 -0.004 0.000 1.069 82 V CA 0.701 63.010 62.300 0.015 0.000 1.173 82 V CB 1.020 32.847 31.823 0.006 0.000 0.925 82 V HN 1.123 nan 8.190 nan 0.000 0.492 83 S N 2.643 118.328 115.700 -0.026 0.000 2.528 83 S HA 0.304 4.775 4.470 0.003 0.000 0.219 83 S C 0.624 175.201 174.600 -0.039 0.000 0.985 83 S CA 0.305 58.487 58.200 -0.030 0.000 0.914 83 S CB 0.139 63.315 63.200 -0.040 0.000 0.776 83 S HN 1.050 nan 8.310 nan 0.000 0.526 84 A N 2.503 125.293 122.820 -0.051 0.000 2.337 84 A HA 0.796 5.118 4.320 0.003 0.000 0.331 84 A C -2.753 174.795 177.584 -0.061 0.000 1.137 84 A CA -2.285 49.716 52.037 -0.060 0.000 0.807 84 A CB 0.658 19.610 19.000 -0.079 0.000 1.250 84 A HN 0.266 nan 8.150 nan 0.000 0.468 85 P HA 0.084 nan 4.420 nan 0.000 0.272 85 P C 0.229 177.470 177.300 -0.098 0.000 1.223 85 P CA 0.038 63.098 63.100 -0.066 0.000 0.784 85 P CB 0.596 32.267 31.700 -0.050 0.000 0.923 86 Q N 0.917 120.619 119.800 -0.164 0.000 2.152 86 Q HA -0.229 4.113 4.340 0.003 0.000 0.206 86 Q C 1.868 177.760 176.000 -0.180 0.000 0.985 86 Q CA 1.953 57.531 55.803 -0.376 0.000 0.863 86 Q CB -0.153 28.228 28.738 -0.594 0.000 0.904 86 Q HN 0.655 nan 8.270 nan 0.000 0.422 87 E N 0.004 120.178 120.200 -0.042 0.000 2.409 87 E HA -0.159 4.193 4.350 0.003 0.000 0.198 87 E C 0.800 177.518 176.600 0.196 0.000 1.024 87 E CA 0.873 57.331 56.400 0.097 0.000 0.861 87 E CB -0.060 29.683 29.700 0.071 0.000 0.788 87 E HN 0.264 nan 8.360 nan 0.000 0.521 88 N N 0.530 119.270 118.700 0.067 0.000 2.336 88 N HA 0.077 4.819 4.740 0.003 0.000 0.189 88 N C -0.284 175.291 175.510 0.108 0.000 1.113 88 N CA 0.129 53.152 53.050 -0.045 0.000 0.858 88 N CB 0.363 38.745 38.487 -0.175 0.000 0.970 88 N HN 0.125 nan 8.380 nan 0.000 0.471 89 R N 0.726 121.335 120.500 0.180 0.000 2.428 89 R HA 0.515 4.856 4.340 0.003 0.000 0.294 89 R C 0.085 176.456 176.300 0.119 0.000 1.000 89 R CA -0.481 55.660 56.100 0.069 0.000 0.960 89 R CB 1.509 31.824 30.300 0.024 0.000 1.076 89 R HN 0.120 nan 8.270 nan 0.000 0.475 90 I N -1.540 118.937 120.570 -0.155 0.000 2.892 90 I HA 0.516 4.688 4.170 0.003 0.000 0.306 90 I C -1.362 174.431 176.117 -0.540 0.000 1.078 90 I CA -1.292 59.875 61.300 -0.222 0.000 1.032 90 I CB 2.028 39.896 38.000 -0.221 0.000 1.229 90 I HN 0.437 nan 8.210 nan 0.000 0.435 91 Y N 3.120 123.418 120.300 -0.003 0.000 2.332 91 Y HA 0.567 5.119 4.550 0.003 0.000 0.326 91 Y C -0.551 175.346 175.900 -0.005 0.000 0.978 91 Y CA -0.892 57.210 58.100 0.003 0.000 1.205 91 Y CB 2.084 40.531 38.460 -0.022 0.000 1.131 91 Y HN 0.277 nan 8.280 nan 0.000 0.462 92 V N 5.244 125.228 119.914 0.116 0.000 2.333 92 V HA 0.233 4.355 4.120 0.003 0.000 0.274 92 V C -0.029 176.070 176.094 0.007 0.000 1.028 92 V CA -0.701 61.641 62.300 0.069 0.000 0.851 92 V CB 1.106 33.008 31.823 0.132 0.000 1.000 92 V HN 0.695 nan 8.190 nan 0.000 0.456 93 M N 4.949 124.526 119.600 -0.037 0.000 2.135 93 M HA 0.338 4.820 4.480 0.003 0.000 0.345 93 M C -0.385 175.826 176.300 -0.148 0.000 1.340 93 M CA -0.183 55.058 55.300 -0.100 0.000 1.162 93 M CB 0.127 32.667 32.600 -0.100 0.000 1.570 93 M HN 0.564 nan 8.290 nan 0.000 0.454 94 D N 2.362 122.634 120.400 -0.212 0.000 2.380 94 D HA 0.174 4.815 4.640 0.003 0.000 0.230 94 D C 0.834 177.035 176.300 -0.165 0.000 1.154 94 D CA 0.165 54.046 54.000 -0.199 0.000 0.859 94 D CB 1.044 41.662 40.800 -0.303 0.000 1.045 94 D HN 0.754 nan 8.370 nan 0.000 0.495 95 S N 2.160 117.779 115.700 -0.135 0.000 2.423 95 S HA -0.126 4.346 4.470 0.003 0.000 0.231 95 S C 1.130 175.692 174.600 -0.063 0.000 1.014 95 S CA 0.422 58.552 58.200 -0.116 0.000 0.965 95 S CB -0.426 62.723 63.200 -0.084 0.000 0.785 95 S HN 0.497 nan 8.310 nan 0.000 0.495 96 V N 1.739 121.638 119.914 -0.025 0.000 5.830 96 V HA -0.240 3.882 4.120 0.003 0.000 0.274 96 V C 0.816 176.926 176.094 0.026 0.000 0.632 96 V CA 0.989 63.302 62.300 0.022 0.000 0.594 96 V CB -2.977 28.867 31.823 0.034 0.000 0.249 96 V HN 0.609 nan 8.190 nan 0.000 0.697 97 F N 0.687 120.570 119.950 -0.112 0.000 2.154 97 F HA -0.207 4.322 4.527 0.004 0.000 0.301 97 F C 2.094 177.812 175.800 -0.137 0.000 1.087 97 F CA 2.463 60.388 58.000 -0.126 0.000 1.274 97 F CB 0.067 38.993 39.000 -0.123 0.000 1.009 97 F HN 0.341 nan 8.300 nan 0.000 0.485 98 M N -1.064 118.479 119.600 -0.095 0.000 2.358 98 M HA -0.136 4.346 4.480 0.003 0.000 0.264 98 M C 0.133 175.964 176.300 -0.782 0.000 1.064 98 M CA 1.473 56.549 55.300 -0.374 0.000 1.093 98 M CB -0.898 31.512 32.600 -0.318 0.000 1.401 98 M HN 0.137 nan 8.290 nan 0.000 0.440 99 H N -0.563 118.463 119.070 -0.073 0.000 2.597 99 H HA 0.181 4.740 4.556 0.006 0.000 0.225 99 H C 0.701 175.989 175.328 -0.067 0.000 1.422 99 H CA -0.406 55.608 56.048 -0.056 0.000 1.335 99 H CB 0.235 29.985 29.762 -0.020 0.000 1.783 99 H HN 0.097 nan 8.280 nan 0.000 0.513 100 L N 1.950 123.124 121.223 -0.080 0.000 2.353 100 L HA -0.099 4.242 4.340 0.003 0.000 0.220 100 L C 2.268 179.100 176.870 -0.064 0.000 1.133 100 L CA 1.870 56.607 54.840 -0.171 0.000 0.798 100 L CB -0.339 41.486 42.059 -0.390 0.000 0.922 100 L HN 0.428 nan 8.230 nan 0.000 0.445 101 T N -4.220 110.423 114.554 0.147 0.000 3.113 101 T HA -0.093 4.259 4.350 0.003 0.000 0.263 101 T C 1.224 175.983 174.700 0.099 0.000 1.143 101 T CA 0.778 63.004 62.100 0.210 0.000 1.090 101 T CB -0.294 68.699 68.868 0.208 0.000 0.922 101 T HN 0.498 nan 8.240 nan 0.000 0.521 102 E N 1.924 122.159 120.200 0.060 0.000 3.167 102 E HA 0.223 4.575 4.350 0.003 0.000 0.210 102 E C -0.143 176.460 176.600 0.004 0.000 1.004 102 E CA -0.380 56.044 56.400 0.041 0.000 1.256 102 E CB 0.447 30.177 29.700 0.049 0.000 1.193 102 E HN 0.643 nan 8.360 nan 0.000 0.448 103 S N 1.239 116.912 115.700 -0.045 0.000 2.576 103 S HA 0.295 4.766 4.470 0.003 0.000 0.272 103 S C 0.230 174.775 174.600 -0.092 0.000 1.352 103 S CA -0.491 57.654 58.200 -0.092 0.000 1.021 103 S CB 1.156 64.266 63.200 -0.149 0.000 0.887 103 S HN 0.388 nan 8.310 nan 0.000 0.542 104 R N -0.554 119.859 120.500 -0.145 0.000 2.712 104 R HA 0.474 4.816 4.340 0.003 0.000 0.272 104 R C -2.219 173.942 176.300 -0.231 0.000 1.032 104 R CA -0.901 55.108 56.100 -0.153 0.000 0.874 104 R CB 0.380 30.632 30.300 -0.081 0.000 1.256 104 R HN 0.491 nan 8.270 nan 0.000 0.468 105 V N 2.380 122.195 119.914 -0.165 0.000 2.407 105 V HA 0.360 4.482 4.120 0.003 0.000 0.278 105 V C -0.290 175.794 176.094 -0.016 0.000 1.037 105 V CA -0.669 61.567 62.300 -0.106 0.000 0.900 105 V CB 0.904 32.706 31.823 -0.035 0.000 0.983 105 V HN 0.564 nan 8.190 nan 0.000 0.459 106 H N 3.041 122.137 119.070 0.044 0.000 2.488 106 H HA 0.535 5.093 4.556 0.003 0.000 0.322 106 H C -0.429 174.800 175.328 -0.164 0.000 1.078 106 H CA -0.719 55.320 56.048 -0.015 0.000 1.260 106 H CB 1.847 31.764 29.762 0.257 0.000 1.425 106 H HN 0.407 nan 8.280 nan 0.000 0.471 107 V N 5.367 125.047 119.914 -0.389 0.000 2.394 107 V HA 0.247 4.369 4.120 0.003 0.000 0.282 107 V C -0.521 175.178 176.094 -0.658 0.000 1.031 107 V CA -0.588 61.406 62.300 -0.510 0.000 0.881 107 V CB 0.242 31.792 31.823 -0.455 0.000 0.982 107 V HN 0.609 nan 8.190 nan 0.000 0.451 108 Y N 1.408 121.490 120.300 -0.363 0.000 2.536 108 Y HA 0.449 5.002 4.550 0.004 0.000 0.347 108 Y C 0.090 175.886 175.900 -0.173 0.000 1.000 108 Y CA -0.909 57.059 58.100 -0.220 0.000 1.051 108 Y CB 1.856 40.252 38.460 -0.106 0.000 1.259 108 Y HN 0.557 nan 8.280 nan 0.000 0.468 109 D N 1.508 121.945 120.400 0.061 0.000 2.347 109 D HA 0.012 4.654 4.640 0.003 0.000 0.235 109 D C 0.322 176.635 176.300 0.023 0.000 1.149 109 D CA -0.260 53.730 54.000 -0.017 0.000 0.850 109 D CB 0.635 41.394 40.800 -0.069 0.000 1.061 109 D HN 0.610 nan 8.370 nan 0.000 0.487 110 Y N 1.874 122.191 120.300 0.029 0.000 2.509 110 Y HA -0.066 4.486 4.550 0.003 0.000 0.293 110 Y C 1.953 177.871 175.900 0.030 0.000 1.133 110 Y CA 1.251 59.360 58.100 0.015 0.000 1.283 110 Y CB -0.757 37.717 38.460 0.024 0.000 1.001 110 Y HN 0.293 nan 8.280 nan 0.000 0.555 111 T N -1.448 112.829 114.554 -0.462 0.000 2.985 111 T HA -0.084 4.268 4.350 0.003 0.000 0.266 111 T C 1.042 175.683 174.700 -0.097 0.000 1.076 111 T CA 1.144 63.062 62.100 -0.304 0.000 1.135 111 T CB -0.467 68.171 68.868 -0.383 0.000 0.890 111 T HN 0.618 nan 8.240 nan 0.000 0.480 112 N N -0.369 118.291 118.700 -0.067 0.000 2.036 112 N HA 0.253 4.995 4.740 0.003 0.000 0.228 112 N C 1.300 176.821 175.510 0.018 0.000 1.368 112 N CA 0.323 53.361 53.050 -0.021 0.000 0.846 112 N CB -0.004 38.465 38.487 -0.031 0.000 1.145 112 N HN 0.523 nan 8.380 nan 0.000 0.502 113 G N 0.792 109.621 108.800 0.047 0.000 2.162 113 G HA2 -0.374 3.588 3.960 0.003 0.000 0.260 113 G HA3 -0.374 3.588 3.960 0.003 0.000 0.260 113 G C -0.141 174.903 174.900 0.240 0.000 0.976 113 G CA 0.547 45.711 45.100 0.105 0.000 0.655 113 G HN 0.669 nan 8.290 nan 0.000 0.533 114 K N -0.012 120.483 120.400 0.159 0.000 2.368 114 K HA 0.441 4.763 4.320 0.003 0.000 0.282 114 K C -0.046 176.614 176.600 0.100 0.000 1.035 114 K CA -0.847 55.519 56.287 0.131 0.000 0.973 114 K CB 0.116 32.637 32.500 0.035 0.000 0.957 114 K HN 0.073 nan 8.250 nan 0.000 0.474 115 F N 5.825 125.673 119.950 -0.170 0.000 2.504 115 F HA 0.093 4.622 4.527 0.003 0.000 0.369 115 F C 0.420 176.023 175.800 -0.327 0.000 1.082 115 F CA 0.027 57.691 58.000 -0.560 0.000 1.216 115 F CB 0.451 39.148 39.000 -0.505 0.000 1.108 115 F HN 0.528 nan 8.300 nan 0.000 0.554 116 L N 5.035 125.814 121.223 -0.742 0.000 2.575 116 L HA 0.475 4.817 4.340 0.003 0.000 0.228 116 L C 0.995 177.608 176.870 -0.428 0.000 1.075 116 L CA 0.376 54.965 54.840 -0.419 0.000 0.867 116 L CB -0.215 41.649 42.059 -0.324 0.000 1.097 116 L HN 0.855 nan 8.230 nan 0.000 0.485 117 G N 0.496 108.787 108.800 -0.848 0.000 2.343 117 G HA2 0.404 4.366 3.960 0.003 0.000 0.289 117 G HA3 0.404 4.366 3.960 0.003 0.000 0.289 117 G C -1.685 172.939 174.900 -0.458 0.000 1.295 117 G CA -0.248 44.599 45.100 -0.422 0.000 0.869 117 G HN -0.043 nan 8.290 nan 0.000 0.522 118 M N -1.935 117.615 119.600 -0.083 0.000 2.682 118 M HA 0.833 5.315 4.480 0.003 0.000 0.272 118 M C -1.513 174.775 176.300 -0.020 0.000 1.232 118 M CA -0.991 54.320 55.300 0.019 0.000 0.849 118 M CB 1.800 34.560 32.600 0.267 0.000 1.695 118 M HN 0.867 nan 8.290 nan 0.000 0.481 119 V N 1.946 121.788 119.914 -0.120 0.000 2.483 119 V HA 0.696 4.817 4.120 0.003 0.000 0.297 119 V C -2.400 173.523 176.094 -0.286 0.000 1.027 119 V CA -1.224 60.835 62.300 -0.401 0.000 0.855 119 V CB 1.987 33.388 31.823 -0.704 0.000 0.995 119 V HN 0.820 nan 8.190 nan 0.000 0.424 120 P HA 0.224 nan 4.420 nan 0.000 0.276 120 P C 0.181 177.450 177.300 -0.053 0.000 1.230 120 P CA 0.055 63.134 63.100 -0.035 0.000 0.776 120 P CB 1.072 32.832 31.700 0.099 0.000 0.888 121 T N -0.870 113.654 114.554 -0.050 0.000 3.393 121 T HA 0.537 4.889 4.350 0.003 0.000 0.298 121 T C 0.706 175.353 174.700 -0.088 0.000 1.004 121 T CA 0.273 62.335 62.100 -0.065 0.000 0.956 121 T CB -0.436 68.369 68.868 -0.106 0.000 1.182 121 T HN 0.606 nan 8.240 nan 0.000 0.497 122 A N 1.891 124.682 122.820 -0.048 0.000 5.584 122 A HA -0.174 4.148 4.320 0.003 0.000 0.303 122 A C -0.027 177.547 177.584 -0.017 0.000 1.923 122 A CA 0.803 52.804 52.037 -0.060 0.000 0.717 122 A CB -1.746 17.061 19.000 -0.321 0.000 1.281 122 A HN 1.122 nan 8.150 nan 0.000 0.379 123 F N 2.386 122.249 119.950 -0.145 0.000 2.444 123 F HA 0.480 5.008 4.527 0.002 0.000 0.360 123 F C 0.986 176.754 175.800 -0.054 0.000 1.106 123 F CA 0.668 58.623 58.000 -0.074 0.000 1.170 123 F CB -0.140 38.837 39.000 -0.038 0.000 1.113 123 F HN 1.017 nan 8.300 nan 0.000 0.521 124 N N 3.677 121.986 118.700 -0.652 0.000 2.688 124 N HA -0.183 4.559 4.740 0.003 0.000 0.258 124 N C -0.178 175.243 175.510 -0.148 0.000 1.016 124 N CA 0.741 53.501 53.050 -0.483 0.000 0.747 124 N CB -0.914 37.190 38.487 -0.638 0.000 0.895 124 N HN 0.983 nan 8.380 nan 0.000 0.543 125 G N 0.714 109.425 108.800 -0.148 0.000 2.544 125 G HA2 0.294 4.256 3.960 0.003 0.000 0.242 125 G HA3 0.294 4.256 3.960 0.003 0.000 0.242 125 G C -0.467 174.381 174.900 -0.087 0.000 1.247 125 G CA -0.274 44.778 45.100 -0.080 0.000 0.840 125 G HN 0.605 nan 8.290 nan 0.000 0.578 126 H N -1.045 117.905 119.070 -0.201 0.000 2.731 126 H HA 0.644 5.202 4.556 0.003 0.000 0.368 126 H C -0.954 174.339 175.328 -0.059 0.000 1.168 126 H CA -0.641 55.318 56.048 -0.149 0.000 1.181 126 H CB 2.610 32.220 29.762 -0.254 0.000 1.743 126 H HN 0.419 nan 8.280 nan 0.000 0.547 127 V N 1.780 121.857 119.914 0.270 0.000 3.012 127 V HA 0.329 4.451 4.120 0.003 0.000 0.307 127 V C -1.629 174.652 176.094 0.311 0.000 1.166 127 V CA -0.425 62.046 62.300 0.284 0.000 0.974 127 V CB 2.485 34.344 31.823 0.059 0.000 1.040 127 V HN 0.996 nan 8.190 nan 0.000 0.428 128 Q N 3.503 123.414 119.800 0.186 0.000 2.534 128 Q HA 0.782 5.124 4.340 0.003 0.000 0.290 128 Q C -2.168 173.689 176.000 -0.237 0.000 0.991 128 Q CA -0.918 54.858 55.803 -0.045 0.000 0.783 128 Q CB 2.390 31.061 28.738 -0.112 0.000 1.470 128 Q HN 0.491 nan 8.270 nan 0.000 0.406 129 V N 1.761 121.456 119.914 -0.364 0.000 2.532 129 V HA 0.409 4.531 4.120 0.003 0.000 0.295 129 V C 0.241 176.048 176.094 -0.478 0.000 1.041 129 V CA -0.422 61.550 62.300 -0.546 0.000 0.926 129 V CB 1.553 32.961 31.823 -0.693 0.000 0.992 129 V HN 0.924 nan 8.190 nan 0.000 0.457 130 S N 3.273 118.584 115.700 -0.648 0.000 2.563 130 S HA 0.046 4.518 4.470 0.003 0.000 0.284 130 S C 0.963 175.447 174.600 -0.194 0.000 1.331 130 S CA -0.257 57.678 58.200 -0.441 0.000 1.047 130 S CB 0.269 63.209 63.200 -0.433 0.000 0.859 130 S HN 0.691 nan 8.310 nan 0.000 0.514 131 N N 2.090 120.748 118.700 -0.071 0.000 2.205 131 N HA -0.122 4.620 4.740 0.003 0.000 0.186 131 N C 1.084 176.584 175.510 -0.017 0.000 1.015 131 N CA 1.578 54.608 53.050 -0.032 0.000 0.862 131 N CB -0.583 37.905 38.487 0.002 0.000 0.986 131 N HN 0.940 nan 8.380 nan 0.000 0.429 132 D N -1.044 119.346 120.400 -0.016 0.000 2.349 132 D HA 0.084 4.726 4.640 0.003 0.000 0.224 132 D C 1.226 177.544 176.300 0.029 0.000 1.029 132 D CA 0.676 54.681 54.000 0.009 0.000 0.879 132 D CB -0.486 40.320 40.800 0.010 0.000 0.906 132 D HN 0.218 nan 8.370 nan 0.000 0.528 133 G N 0.617 109.420 108.800 0.005 0.000 2.184 133 G HA2 -0.409 3.552 3.960 0.003 0.000 0.264 133 G HA3 -0.409 3.552 3.960 0.003 0.000 0.264 133 G C 1.121 176.116 174.900 0.158 0.000 0.975 133 G CA 0.653 45.822 45.100 0.115 0.000 0.642 133 G HN 0.487 nan 8.290 nan 0.000 0.536 134 K N -0.667 119.751 120.400 0.030 0.000 2.262 134 K HA 0.135 4.457 4.320 0.003 0.000 0.200 134 K C 0.818 177.417 176.600 -0.001 0.000 1.049 134 K CA 0.669 56.979 56.287 0.039 0.000 0.979 134 K CB 0.133 32.646 32.500 0.022 0.000 0.773 134 K HN 0.189 nan 8.250 nan 0.000 0.474 135 K N 0.736 121.062 120.400 -0.122 0.000 2.443 135 K HA 0.433 4.755 4.320 0.003 0.000 0.251 135 K C -0.668 175.710 176.600 -0.370 0.000 0.972 135 K CA -0.603 55.586 56.287 -0.164 0.000 0.833 135 K CB 2.250 34.673 32.500 -0.128 0.000 1.317 135 K HN -0.100 nan 8.250 nan 0.000 0.441 136 I N 1.984 122.432 120.570 -0.204 0.000 2.377 136 I HA 0.336 4.508 4.170 0.003 0.000 0.293 136 I C -0.660 175.437 176.117 -0.032 0.000 0.987 136 I CA -0.858 60.294 61.300 -0.246 0.000 1.185 136 I CB 0.856 38.777 38.000 -0.131 0.000 1.341 136 I HN 0.373 nan 8.210 nan 0.000 0.455 137 Y N 3.698 124.047 120.300 0.082 0.000 2.341 137 Y HA 0.495 5.046 4.550 0.003 0.000 0.337 137 Y C 0.639 176.750 175.900 0.352 0.000 1.014 137 Y CA -0.963 57.274 58.100 0.229 0.000 1.111 137 Y CB 2.022 40.577 38.460 0.158 0.000 1.194 137 Y HN 0.503 nan 8.280 nan 0.000 0.462 138 T N 1.144 116.001 114.554 0.505 0.000 2.924 138 T HA 0.693 5.045 4.350 0.003 0.000 0.291 138 T C -0.791 173.968 174.700 0.099 0.000 1.045 138 T CA -1.004 61.256 62.100 0.266 0.000 1.015 138 T CB 2.180 71.112 68.868 0.105 0.000 1.103 138 T HN 0.709 nan 8.240 nan 0.000 0.496 139 M N 2.059 121.489 119.600 -0.285 0.000 2.327 139 M HA 0.610 5.091 4.480 0.003 0.000 0.298 139 M C -1.166 175.011 176.300 -0.205 0.000 1.065 139 M CA -0.135 54.926 55.300 -0.399 0.000 0.916 139 M CB 1.990 33.957 32.600 -1.054 0.000 1.630 139 M HN 1.031 nan 8.290 nan 0.000 0.442 140 T N 1.522 116.006 114.554 -0.117 0.000 2.711 140 T HA 0.641 4.993 4.350 0.003 0.000 0.302 140 T C -1.569 173.055 174.700 -0.127 0.000 1.373 140 T CA -0.322 61.701 62.100 -0.129 0.000 1.000 140 T CB 2.190 70.931 68.868 -0.212 0.000 1.483 140 T HN 0.693 nan 8.240 nan 0.000 0.499 141 T N 2.077 116.541 114.554 -0.150 0.000 2.848 141 T HA 0.679 5.031 4.350 0.003 0.000 0.285 141 T C -1.600 172.945 174.700 -0.259 0.000 0.995 141 T CA -0.255 61.773 62.100 -0.121 0.000 0.970 141 T CB 0.555 69.436 68.868 0.022 0.000 0.976 141 T HN 0.436 nan 8.240 nan 0.000 0.441 142 Y N 1.509 121.763 120.300 -0.075 0.000 2.528 142 Y HA 0.557 5.108 4.550 0.002 0.000 0.335 142 Y C 0.890 176.631 175.900 -0.264 0.000 1.093 142 Y CA -1.007 57.054 58.100 -0.064 0.000 1.134 142 Y CB 1.487 39.925 38.460 -0.036 0.000 1.253 142 Y HN 0.571 nan 8.280 nan 0.000 0.478 143 H N 0.207 119.363 119.070 0.143 0.000 2.747 143 H HA 0.206 4.763 4.556 0.002 0.000 0.371 143 H C 0.044 175.407 175.328 0.058 0.000 1.161 143 H CA -0.629 55.456 56.048 0.062 0.000 1.167 143 H CB 2.144 31.903 29.762 -0.004 0.000 1.732 143 H HN 0.803 nan 8.280 nan 0.000 0.544 144 E N 0.778 121.063 120.200 0.143 0.000 2.130 144 E HA -0.160 4.192 4.350 0.003 0.000 0.196 144 E C 0.553 177.193 176.600 0.067 0.000 0.998 144 E CA 1.086 57.529 56.400 0.071 0.000 0.806 144 E CB 0.315 30.042 29.700 0.044 0.000 0.738 144 E HN 0.231 nan 8.360 nan 0.000 0.459 145 R N -0.497 120.050 120.500 0.078 0.000 2.659 145 R HA 0.280 4.622 4.340 0.003 0.000 0.418 145 R C 0.751 177.075 176.300 0.039 0.000 1.076 145 R CA -0.124 56.004 56.100 0.046 0.000 1.093 145 R CB 0.206 30.518 30.300 0.019 0.000 1.400 145 R HN 0.211 nan 8.270 nan 0.000 0.583 146 I N -0.746 119.877 120.570 0.088 0.000 4.713 146 I HA -0.459 3.713 4.170 0.003 0.000 0.044 146 I C 1.352 177.416 176.117 -0.087 0.000 0.627 146 I CA 2.476 63.815 61.300 0.066 0.000 0.714 146 I CB -1.414 36.617 38.000 0.051 0.000 0.668 146 I HN 0.245 nan 8.210 nan 0.000 0.156 147 T N 0.418 114.904 114.554 -0.115 0.000 3.086 147 T HA 0.370 4.722 4.350 0.003 0.000 0.250 147 T C 0.353 174.927 174.700 -0.209 0.000 1.074 147 T CA 0.292 62.272 62.100 -0.200 0.000 0.988 147 T CB -0.086 68.710 68.868 -0.119 0.000 0.988 147 T HN 0.747 nan 8.240 nan 0.000 0.530 148 R N -0.891 119.516 120.500 -0.154 0.000 2.733 148 R HA 0.660 5.002 4.340 0.003 0.000 0.272 148 R C -0.118 176.170 176.300 -0.019 0.000 1.029 148 R CA -0.618 55.420 56.100 -0.104 0.000 0.888 148 R CB 0.464 30.730 30.300 -0.058 0.000 1.251 148 R HN 0.381 nan 8.270 nan 0.000 0.464 149 G N 0.979 109.789 108.800 0.017 0.000 2.710 149 G HA2 -0.188 3.774 3.960 0.003 0.000 0.668 149 G HA3 -0.188 3.774 3.960 0.003 0.000 0.668 149 G C -1.220 173.764 174.900 0.140 0.000 1.320 149 G CA -0.230 44.909 45.100 0.065 0.000 0.860 149 G HN 0.804 nan 8.290 nan 0.000 0.538 150 K N 0.083 120.540 120.400 0.095 0.000 2.401 150 K HA 0.324 4.646 4.320 0.003 0.000 0.278 150 K C 0.966 177.594 176.600 0.046 0.000 1.018 150 K CA -0.178 56.153 56.287 0.074 0.000 0.981 150 K CB 0.346 32.861 32.500 0.024 0.000 0.933 150 K HN 0.678 nan 8.250 nan 0.000 0.477 151 R N 2.117 122.600 120.500 -0.028 0.000 2.390 151 R HA 0.121 4.463 4.340 0.003 0.000 0.291 151 R C -1.116 175.077 176.300 -0.178 0.000 1.070 151 R CA -0.105 55.791 56.100 -0.339 0.000 1.014 151 R CB 0.818 30.962 30.300 -0.261 0.000 1.007 151 R HN 0.527 nan 8.270 nan 0.000 0.466 152 S N 3.534 119.132 115.700 -0.170 0.000 2.733 152 S HA 0.198 4.670 4.470 0.003 0.000 0.307 152 S C -1.546 173.053 174.600 -0.001 0.000 1.127 152 S CA -0.916 57.261 58.200 -0.039 0.000 1.097 152 S CB 1.321 64.538 63.200 0.027 0.000 1.003 152 S HN 0.573 nan 8.310 nan 0.000 0.477 153 D N 2.644 123.025 120.400 -0.031 0.000 2.256 153 D HA 0.530 5.171 4.640 0.003 0.000 0.250 153 D C 0.071 176.387 176.300 0.028 0.000 1.093 153 D CA -0.120 53.871 54.000 -0.016 0.000 0.882 153 D CB 1.538 42.307 40.800 -0.050 0.000 1.185 153 D HN 0.385 nan 8.370 nan 0.000 0.437 154 V N -0.825 119.128 119.914 0.066 0.000 3.147 154 V HA 0.675 4.796 4.120 0.003 0.000 0.306 154 V C -0.776 175.388 176.094 0.116 0.000 1.209 154 V CA -0.897 61.477 62.300 0.122 0.000 1.023 154 V CB 1.917 33.877 31.823 0.229 0.000 1.059 154 V HN 0.193 nan 8.190 nan 0.000 0.435 155 V N 2.084 122.095 119.914 0.161 0.000 2.483 155 V HA 0.581 4.703 4.120 0.003 0.000 0.295 155 V C -0.075 176.190 176.094 0.285 0.000 1.035 155 V CA -0.281 62.146 62.300 0.212 0.000 0.896 155 V CB 1.585 33.541 31.823 0.223 0.000 0.986 155 V HN 1.054 nan 8.190 nan 0.000 0.447 156 E N 2.713 123.150 120.200 0.395 0.000 2.212 156 E HA 0.606 4.958 4.350 0.003 0.000 0.268 156 E C -1.486 175.434 176.600 0.532 0.000 0.902 156 E CA -0.730 55.979 56.400 0.514 0.000 0.779 156 E CB 2.674 32.861 29.700 0.811 0.000 1.172 156 E HN 0.396 nan 8.360 nan 0.000 0.409 157 V N 2.622 122.726 119.914 0.315 0.000 2.398 157 V HA 0.340 4.462 4.120 0.003 0.000 0.286 157 V C -1.038 175.134 176.094 0.130 0.000 1.026 157 V CA -0.704 61.788 62.300 0.320 0.000 0.868 157 V CB 0.405 32.331 31.823 0.170 0.000 0.982 157 V HN 0.599 nan 8.190 nan 0.000 0.443 158 W N 1.769 123.113 121.300 0.072 0.000 2.761 158 W HA 0.481 5.141 4.660 -0.000 0.000 0.340 158 W C -0.123 176.402 176.519 0.010 0.000 1.072 158 W CA -0.866 56.508 57.345 0.048 0.000 1.215 158 W CB 1.235 30.760 29.460 0.108 0.000 1.420 158 W HN 0.559 nan 8.180 nan 0.000 0.519 159 D N 1.145 121.660 120.400 0.193 0.000 2.383 159 D HA 0.331 4.973 4.640 0.003 0.000 0.252 159 D C 1.079 177.490 176.300 0.185 0.000 1.166 159 D CA 0.451 54.532 54.000 0.135 0.000 0.879 159 D CB 1.571 42.421 40.800 0.084 0.000 1.164 159 D HN 0.428 nan 8.370 nan 0.000 0.462 160 A N 3.702 126.606 122.820 0.140 0.000 1.969 160 A HA -0.142 4.179 4.320 0.003 0.000 0.218 160 A C 1.620 179.325 177.584 0.202 0.000 1.169 160 A CA 1.235 53.381 52.037 0.182 0.000 0.635 160 A CB -0.127 19.000 19.000 0.212 0.000 0.810 160 A HN 0.651 nan 8.150 nan 0.000 0.445 161 D N -0.795 119.692 120.400 0.146 0.000 2.262 161 D HA 0.008 4.650 4.640 0.003 0.000 0.212 161 D C 1.620 177.986 176.300 0.110 0.000 0.964 161 D CA 0.740 54.807 54.000 0.112 0.000 0.875 161 D CB -0.061 40.784 40.800 0.075 0.000 0.996 161 D HN 0.155 nan 8.370 nan 0.000 0.497 162 K N 0.438 120.908 120.400 0.118 0.000 2.400 162 K HA 0.175 4.497 4.320 0.003 0.000 0.194 162 K C 0.655 177.360 176.600 0.175 0.000 1.033 162 K CA -0.140 56.219 56.287 0.120 0.000 1.021 162 K CB 0.507 33.060 32.500 0.088 0.000 0.808 162 K HN 0.168 nan 8.250 nan 0.000 0.505 163 L N 2.364 123.726 121.223 0.232 0.000 3.660 163 L HA -0.215 4.126 4.340 0.003 0.000 0.440 163 L C -0.285 176.906 176.870 0.536 0.000 1.262 163 L CA 0.720 55.770 54.840 0.351 0.000 0.837 163 L CB -2.298 39.900 42.059 0.231 0.000 1.689 163 L HN 0.216 nan 8.230 nan 0.000 0.890 164 T N -3.102 111.702 114.554 0.417 0.000 2.885 164 T HA 0.597 4.948 4.350 0.003 0.000 0.285 164 T C -0.477 174.057 174.700 -0.277 0.000 1.019 164 T CA -0.780 61.411 62.100 0.152 0.000 1.010 164 T CB 2.350 71.247 68.868 0.049 0.000 1.022 164 T HN 0.152 nan 8.240 nan 0.000 0.466 165 F N 1.614 120.941 119.950 -1.039 0.000 2.456 165 F HA 0.371 4.900 4.527 0.004 0.000 0.358 165 F C 0.990 176.447 175.800 -0.571 0.000 1.095 165 F CA -0.266 56.910 58.000 -1.374 0.000 1.216 165 F CB 0.762 39.046 39.000 -1.195 0.000 1.125 165 F HN 0.837 nan 8.300 nan 0.000 0.549 166 E N 3.024 122.429 120.200 -1.326 0.000 2.357 166 E HA 0.131 4.483 4.350 0.003 0.000 0.202 166 E C -0.433 175.496 176.600 -1.119 0.000 0.855 166 E CA -0.154 55.692 56.400 -0.924 0.000 1.048 166 E CB 0.598 30.040 29.700 -0.430 0.000 1.037 166 E HN 0.469 nan 8.360 nan 0.000 0.499 167 K N 1.138 120.836 120.400 -1.169 0.000 2.523 167 K HA 0.213 4.534 4.320 0.003 0.000 0.257 167 K C -1.845 174.663 176.600 -0.153 0.000 0.932 167 K CA -0.402 55.578 56.287 -0.511 0.000 0.812 167 K CB 2.398 34.765 32.500 -0.221 0.000 1.326 167 K HN -0.098 nan 8.250 nan 0.000 0.433 168 E N 4.794 125.101 120.200 0.179 0.000 2.166 168 E HA 0.360 4.712 4.350 0.003 0.000 0.275 168 E C -1.122 175.570 176.600 0.153 0.000 0.941 168 E CA -0.676 55.898 56.400 0.289 0.000 0.784 168 E CB 1.035 30.922 29.700 0.311 0.000 1.115 168 E HN 0.470 nan 8.360 nan 0.000 0.399 169 I N 3.517 124.176 120.570 0.149 0.000 2.382 169 I HA 0.183 4.355 4.170 0.003 0.000 0.286 169 I C -0.311 175.871 176.117 0.109 0.000 1.002 169 I CA -0.700 60.666 61.300 0.111 0.000 1.135 169 I CB 1.896 39.957 38.000 0.102 0.000 1.288 169 I HN 0.420 nan 8.210 nan 0.000 0.448 170 S N 7.171 122.919 115.700 0.079 0.000 2.531 170 S HA 0.468 4.940 4.470 0.003 0.000 0.279 170 S C -0.084 174.515 174.600 -0.001 0.000 1.305 170 S CA -0.406 57.818 58.200 0.040 0.000 1.058 170 S CB 0.476 63.687 63.200 0.018 0.000 0.899 170 S HN 0.335 nan 8.310 nan 0.000 0.493 171 L N 4.114 125.296 121.223 -0.068 0.000 2.322 171 L HA 0.564 4.906 4.340 0.003 0.000 0.269 171 L C -2.081 174.606 176.870 -0.305 0.000 1.012 171 L CA -2.621 52.070 54.840 -0.249 0.000 0.815 171 L CB 1.025 43.001 42.059 -0.137 0.000 1.295 171 L HN 0.367 nan 8.230 nan 0.000 0.438 172 P HA 0.110 nan 4.420 nan 0.000 0.272 172 P C -2.504 174.693 177.300 -0.171 0.000 1.223 172 P CA -1.427 61.497 63.100 -0.294 0.000 0.784 172 P CB -0.134 31.368 31.700 -0.329 0.000 0.923 173 P HA 0.071 nan 4.420 nan 0.000 0.232 173 P C 0.045 177.327 177.300 -0.029 0.000 1.738 173 P CA 0.294 63.357 63.100 -0.061 0.000 0.948 173 P CB -0.658 31.014 31.700 -0.048 0.000 1.943 174 K N -0.083 120.300 120.400 -0.029 0.000 2.637 174 K HA 0.166 4.487 4.320 0.003 0.000 0.184 174 K C 0.242 176.857 176.600 0.024 0.000 1.200 174 K CA -0.746 55.548 56.287 0.012 0.000 1.122 174 K CB 0.030 32.542 32.500 0.021 0.000 0.926 174 K HN -0.037 nan 8.250 nan 0.000 0.535 175 R N 0.596 121.094 120.500 -0.003 0.000 2.679 175 R HA 0.183 4.525 4.340 0.003 0.000 0.268 175 R C 0.074 176.380 176.300 0.011 0.000 1.044 175 R CA -0.517 55.575 56.100 -0.014 0.000 1.105 175 R CB 0.362 30.627 30.300 -0.060 0.000 0.989 175 R HN 0.028 nan 8.270 nan 0.000 0.447 176 V N 3.011 122.919 119.914 -0.010 0.000 2.540 176 V HA 0.005 4.127 4.120 0.003 0.000 0.297 176 V C -0.367 175.760 176.094 0.054 0.000 1.024 176 V CA 0.469 62.813 62.300 0.073 0.000 1.105 176 V CB 0.334 32.197 31.823 0.066 0.000 0.938 176 V HN 0.841 nan 8.190 nan 0.000 0.482 177 Q N 5.469 125.375 119.800 0.177 0.000 2.372 177 Q HA 0.705 5.047 4.340 0.003 0.000 0.259 177 Q C 0.095 176.264 176.000 0.281 0.000 0.993 177 Q CA 0.114 56.060 55.803 0.238 0.000 0.854 177 Q CB 1.736 30.663 28.738 0.316 0.000 1.231 177 Q HN 1.066 nan 8.270 nan 0.000 0.462 178 G N 1.356 110.350 108.800 0.323 0.000 2.451 178 G HA2 0.281 4.242 3.960 0.003 0.000 0.292 178 G HA3 0.281 4.242 3.960 0.003 0.000 0.292 178 G C -1.220 173.867 174.900 0.313 0.000 1.427 178 G CA -1.038 44.264 45.100 0.337 0.000 0.792 178 G HN 0.420 nan 8.290 nan 0.000 0.498 179 L N 0.531 121.897 121.223 0.237 0.000 2.482 179 L HA 0.152 4.493 4.340 0.003 0.000 0.273 179 L C 0.547 177.455 176.870 0.063 0.000 1.228 179 L CA -0.480 54.384 54.840 0.040 0.000 0.827 179 L CB 0.328 42.341 42.059 -0.076 0.000 1.099 179 L HN 0.452 nan 8.230 nan 0.000 0.494 180 N N 1.701 120.286 118.700 -0.192 0.000 3.254 180 N HA 0.087 4.829 4.740 0.003 0.000 0.308 180 N C -0.795 174.694 175.510 -0.034 0.000 1.281 180 N CA 0.052 52.985 53.050 -0.195 0.000 1.212 180 N CB -0.137 38.156 38.487 -0.323 0.000 1.478 180 N HN 0.353 nan 8.380 nan 0.000 0.548 181 Y N 0.558 120.968 120.300 0.183 0.000 2.511 181 Y HA -0.043 4.509 4.550 0.003 0.000 0.332 181 Y C 1.751 177.762 175.900 0.185 0.000 1.177 181 Y CA -0.243 57.983 58.100 0.209 0.000 1.422 181 Y CB 0.746 39.362 38.460 0.260 0.000 1.271 181 Y HN 0.182 nan 8.280 nan 0.000 0.550 182 D N 2.513 123.095 120.400 0.303 0.000 2.133 182 D HA -0.163 4.478 4.640 0.003 0.000 0.195 182 D C 2.112 178.527 176.300 0.192 0.000 0.997 182 D CA 1.695 55.824 54.000 0.215 0.000 0.840 182 D CB -0.391 40.511 40.800 0.169 0.000 0.947 182 D HN 0.894 nan 8.370 nan 0.000 0.452 183 G N -0.120 108.791 108.800 0.185 0.000 2.776 183 G HA2 -0.065 3.897 3.960 0.003 0.000 0.209 183 G HA3 -0.065 3.897 3.960 0.003 0.000 0.209 183 G C 1.437 176.325 174.900 -0.020 0.000 1.145 183 G CA -0.057 45.085 45.100 0.070 0.000 0.791 183 G HN 0.269 nan 8.290 nan 0.000 0.530 184 L N -1.250 120.011 121.223 0.064 0.000 2.492 184 L HA 0.367 4.709 4.340 0.003 0.000 0.223 184 L C 0.109 177.027 176.870 0.081 0.000 1.132 184 L CA 0.118 54.939 54.840 -0.032 0.000 0.850 184 L CB 0.244 42.333 42.059 0.051 0.000 0.966 184 L HN 0.166 nan 8.230 nan 0.000 0.454 185 F N 0.979 120.908 119.950 -0.035 0.000 3.287 185 F HA 0.454 4.983 4.527 0.003 0.000 0.379 185 F C -0.455 175.347 175.800 0.003 0.000 1.268 185 F CA -0.794 57.193 58.000 -0.022 0.000 1.220 185 F CB 0.410 39.440 39.000 0.050 0.000 1.687 185 F HN -0.237 nan 8.300 nan 0.000 0.648 186 R N 2.836 123.180 120.500 -0.259 0.000 3.045 186 R HA 0.618 4.960 4.340 0.003 0.000 0.245 186 R C -1.101 175.029 176.300 -0.283 0.000 1.333 186 R CA -0.805 55.153 56.100 -0.236 0.000 1.036 186 R CB 2.042 32.254 30.300 -0.146 0.000 1.340 186 R HN 0.706 nan 8.270 nan 0.000 0.488 187 Q N -0.817 118.883 119.800 -0.166 0.000 2.511 187 Q HA 0.416 4.758 4.340 0.003 0.000 0.289 187 Q C -0.896 175.087 176.000 -0.029 0.000 1.021 187 Q CA -0.912 54.828 55.803 -0.104 0.000 0.785 187 Q CB 1.632 30.341 28.738 -0.049 0.000 1.472 187 Q HN 0.612 nan 8.270 nan 0.000 0.411 188 T N -1.118 113.461 114.554 0.043 0.000 2.856 188 T HA 0.077 4.429 4.350 0.003 0.000 0.306 188 T C 0.997 175.743 174.700 0.076 0.000 1.062 188 T CA 0.425 62.588 62.100 0.104 0.000 1.083 188 T CB 0.720 69.710 68.868 0.203 0.000 0.984 188 T HN 0.617 nan 8.240 nan 0.000 0.542 189 T N 1.625 116.226 114.554 0.079 0.000 2.737 189 T HA -0.157 4.195 4.350 0.003 0.000 0.269 189 T C 1.596 176.331 174.700 0.058 0.000 1.040 189 T CA 1.870 64.007 62.100 0.063 0.000 1.142 189 T CB -0.606 68.303 68.868 0.068 0.000 0.861 189 T HN 0.952 nan 8.240 nan 0.000 0.456 190 D N 0.547 120.990 120.400 0.071 0.000 2.371 190 D HA 0.119 4.761 4.640 0.003 0.000 0.221 190 D C 1.571 177.890 176.300 0.032 0.000 0.986 190 D CA 0.884 54.917 54.000 0.055 0.000 0.899 190 D CB -0.883 39.957 40.800 0.067 0.000 0.902 190 D HN 0.485 nan 8.370 nan 0.000 0.530 191 G N 0.586 109.408 108.800 0.037 0.000 2.184 191 G HA2 -0.406 3.556 3.960 0.003 0.000 0.264 191 G HA3 -0.406 3.556 3.960 0.003 0.000 0.264 191 G C 1.088 175.962 174.900 -0.043 0.000 0.975 191 G CA 0.599 45.712 45.100 0.022 0.000 0.642 191 G HN 0.484 nan 8.290 nan 0.000 0.536 192 K N -1.137 119.195 120.400 -0.113 0.000 2.365 192 K HA 0.319 4.641 4.320 0.003 0.000 0.197 192 K C 0.015 176.140 176.600 -0.792 0.000 1.042 192 K CA 0.484 56.520 56.287 -0.418 0.000 0.987 192 K CB 0.211 32.425 32.500 -0.476 0.000 0.779 192 K HN 0.399 nan 8.250 nan 0.000 0.484 193 F N 0.369 120.289 119.950 -0.050 0.000 2.547 193 F HA 0.396 4.925 4.527 0.003 0.000 0.316 193 F C -0.080 175.635 175.800 -0.141 0.000 1.121 193 F CA -1.104 56.843 58.000 -0.089 0.000 0.911 193 F CB 1.310 40.275 39.000 -0.058 0.000 1.179 193 F HN -0.282 nan 8.300 nan 0.000 0.443 194 I N 3.562 124.111 120.570 -0.034 0.000 2.428 194 I HA 0.415 4.587 4.170 0.003 0.000 0.289 194 I C -0.757 175.292 176.117 -0.112 0.000 1.019 194 I CA -0.712 60.494 61.300 -0.155 0.000 1.351 194 I CB 1.229 39.076 38.000 -0.255 0.000 1.412 194 I HN 0.224 nan 8.210 nan 0.000 0.513 195 V N 7.319 127.111 119.914 -0.203 0.000 2.443 195 V HA 0.472 4.594 4.120 0.003 0.000 0.293 195 V C -0.439 175.528 176.094 -0.213 0.000 1.021 195 V CA -0.598 61.523 62.300 -0.297 0.000 0.848 195 V CB 1.452 32.918 31.823 -0.594 0.000 0.998 195 V HN 0.540 nan 8.190 nan 0.000 0.424 196 L N 2.276 123.433 121.223 -0.109 0.000 2.393 196 L HA 0.897 5.239 4.340 0.003 0.000 0.260 196 L C -0.668 176.158 176.870 -0.073 0.000 1.002 196 L CA -0.974 53.874 54.840 0.012 0.000 0.818 196 L CB 1.913 44.088 42.059 0.192 0.000 1.369 196 L HN 0.473 nan 8.230 nan 0.000 0.412 197 Q N 1.749 121.467 119.800 -0.137 0.000 2.267 197 Q HA 0.488 4.830 4.340 0.003 0.000 0.255 197 Q C -1.216 174.721 176.000 -0.105 0.000 0.923 197 Q CA 0.215 55.880 55.803 -0.230 0.000 0.925 197 Q CB 0.945 29.350 28.738 -0.555 0.000 1.195 197 Q HN 0.738 nan 8.270 nan 0.000 0.417 198 N N 1.818 120.513 118.700 -0.009 0.000 2.430 198 N HA 0.792 5.534 4.740 0.003 0.000 0.298 198 N C -1.596 174.018 175.510 0.173 0.000 1.130 198 N CA -0.400 52.695 53.050 0.076 0.000 0.894 198 N CB 1.997 40.542 38.487 0.096 0.000 1.209 198 N HN 0.623 nan 8.380 nan 0.000 0.503 199 A N 0.013 122.944 122.820 0.186 0.000 2.429 199 A HA 0.432 4.754 4.320 0.003 0.000 0.289 199 A C 0.138 177.801 177.584 0.132 0.000 1.043 199 A CA -0.590 51.579 52.037 0.219 0.000 0.722 199 A CB 0.545 19.733 19.000 0.313 0.000 1.243 199 A HN 0.607 nan 8.150 nan 0.000 0.415 200 S N 1.860 117.620 115.700 0.100 0.000 2.559 200 S HA 0.197 4.669 4.470 0.003 0.000 0.226 200 S C -0.484 174.148 174.600 0.053 0.000 1.000 200 S CA 0.433 58.674 58.200 0.069 0.000 0.948 200 S CB -0.407 62.826 63.200 0.055 0.000 0.870 200 S HN 0.630 nan 8.310 nan 0.000 0.497 201 P HA 0.405 nan 4.420 nan 0.000 0.249 201 P C 0.437 177.777 177.300 0.065 0.000 1.229 201 P CA 0.074 63.208 63.100 0.057 0.000 0.788 201 P CB -0.216 31.500 31.700 0.027 0.000 1.072 202 A N 1.330 124.187 122.820 0.061 0.000 2.531 202 A HA 0.347 4.668 4.320 0.003 0.000 0.236 202 A C 0.721 178.372 177.584 0.110 0.000 1.062 202 A CA 0.307 52.385 52.037 0.068 0.000 0.760 202 A CB -0.267 18.766 19.000 0.055 0.000 0.995 202 A HN 0.399 nan 8.150 nan 0.000 0.501 203 T N 0.096 114.731 114.554 0.135 0.000 2.875 203 T HA 0.706 5.058 4.350 0.003 0.000 0.284 203 T C -0.037 174.751 174.700 0.146 0.000 0.995 203 T CA 0.143 62.364 62.100 0.202 0.000 1.060 203 T CB 1.028 70.093 68.868 0.327 0.000 0.967 203 T HN 1.794 nan 8.240 nan 0.000 0.476 204 S N 1.950 117.731 115.700 0.135 0.000 2.625 204 S HA 0.690 5.161 4.470 0.003 0.000 0.271 204 S C -1.243 173.405 174.600 0.079 0.000 1.161 204 S CA -1.140 57.122 58.200 0.104 0.000 0.820 204 S CB 0.852 64.113 63.200 0.102 0.000 1.137 204 S HN 0.798 nan 8.310 nan 0.000 0.470 205 I N 1.267 121.878 120.570 0.068 0.000 2.378 205 I HA 0.596 4.768 4.170 0.003 0.000 0.291 205 I C 0.661 176.794 176.117 0.026 0.000 0.992 205 I CA -0.590 60.722 61.300 0.021 0.000 1.154 205 I CB 1.786 39.801 38.000 0.025 0.000 1.315 205 I HN 0.929 nan 8.210 nan 0.000 0.448 206 G N 6.953 115.771 108.800 0.030 0.000 2.371 206 G HA2 0.661 4.623 3.960 0.003 0.000 0.326 206 G HA3 0.661 4.623 3.960 0.003 0.000 0.326 206 G C -0.685 174.116 174.900 -0.165 0.000 1.127 206 G CA -0.358 44.745 45.100 0.005 0.000 0.885 206 G HN 0.333 nan 8.290 nan 0.000 0.477 207 I N 1.809 122.132 120.570 -0.410 0.000 2.436 207 I HA 0.326 4.498 4.170 0.003 0.000 0.289 207 I C -0.383 175.573 176.117 -0.268 0.000 1.010 207 I CA -0.996 60.143 61.300 -0.268 0.000 1.098 207 I CB 1.416 39.270 38.000 -0.244 0.000 1.266 207 I HN 0.048 nan 8.210 nan 0.000 0.434 208 V N 5.017 124.910 119.914 -0.036 0.000 2.417 208 V HA 0.265 4.387 4.120 0.003 0.000 0.291 208 V C -0.065 176.106 176.094 0.128 0.000 1.024 208 V CA -0.666 61.658 62.300 0.040 0.000 0.861 208 V CB 2.100 33.955 31.823 0.053 0.000 0.985 208 V HN 0.647 nan 8.190 nan 0.000 0.436 209 D N 4.139 124.617 120.400 0.130 0.000 2.336 209 D HA 0.160 4.802 4.640 0.003 0.000 0.249 209 D C 0.930 177.152 176.300 -0.130 0.000 1.213 209 D CA 0.018 54.027 54.000 0.015 0.000 0.870 209 D CB 1.915 42.792 40.800 0.129 0.000 1.076 209 D HN 0.244 nan 8.370 nan 0.000 0.483 210 V N 4.742 124.498 119.914 -0.263 0.000 2.295 210 V HA -0.250 3.872 4.120 0.003 0.000 0.246 210 V C 2.525 178.536 176.094 -0.138 0.000 1.049 210 V CA 2.139 64.314 62.300 -0.209 0.000 1.024 210 V CB -0.806 30.880 31.823 -0.228 0.000 0.648 210 V HN 0.711 nan 8.190 nan 0.000 0.447 211 A N -0.213 122.508 122.820 -0.164 0.000 1.883 211 A HA -0.265 4.057 4.320 0.003 0.000 0.217 211 A C 2.271 179.816 177.584 -0.064 0.000 1.186 211 A CA 2.164 54.140 52.037 -0.103 0.000 0.624 211 A CB -0.440 18.492 19.000 -0.115 0.000 0.822 211 A HN 0.562 nan 8.150 nan 0.000 0.444 212 K N -1.766 118.600 120.400 -0.056 0.000 2.365 212 K HA 0.180 4.502 4.320 0.003 0.000 0.197 212 K C 0.985 177.581 176.600 -0.007 0.000 1.042 212 K CA 0.471 56.747 56.287 -0.018 0.000 0.987 212 K CB -0.111 32.394 32.500 0.007 0.000 0.779 212 K HN 0.701 nan 8.250 nan 0.000 0.484 213 G N 2.725 111.514 108.800 -0.018 0.000 2.246 213 G HA2 -0.199 3.763 3.960 0.003 0.000 0.273 213 G HA3 -0.199 3.763 3.960 0.003 0.000 0.273 213 G C -0.901 174.020 174.900 0.036 0.000 1.055 213 G CA 0.320 45.420 45.100 0.000 0.000 0.851 213 G HN 0.260 nan 8.290 nan 0.000 0.500 214 D N -1.521 118.910 120.400 0.052 0.000 2.819 214 D HA 0.383 5.025 4.640 0.003 0.000 0.232 214 D C -0.484 175.899 176.300 0.139 0.000 1.160 214 D CA -0.641 53.417 54.000 0.096 0.000 0.858 214 D CB 1.040 41.888 40.800 0.080 0.000 1.610 214 D HN 0.116 nan 8.370 nan 0.000 0.481 215 Y N 1.676 122.001 120.300 0.041 0.000 2.480 215 Y HA 0.224 4.776 4.550 0.003 0.000 0.341 215 Y C 1.185 177.113 175.900 0.046 0.000 1.031 215 Y CA 0.293 58.420 58.100 0.045 0.000 1.295 215 Y CB 0.605 39.087 38.460 0.036 0.000 1.162 215 Y HN 0.193 nan 8.280 nan 0.000 0.523 216 V N 1.193 120.997 119.914 -0.184 0.000 3.604 216 V HA 0.412 4.534 4.120 0.003 0.000 0.277 216 V C -0.428 175.568 176.094 -0.163 0.000 1.399 216 V CA 0.401 62.647 62.300 -0.090 0.000 1.034 216 V CB 0.523 32.344 31.823 -0.004 0.000 0.824 216 V HN 0.620 nan 8.190 nan 0.000 0.439 217 E N 0.023 120.005 120.200 -0.364 0.000 2.363 217 E HA 0.438 4.790 4.350 0.003 0.000 0.281 217 E C -2.141 174.282 176.600 -0.296 0.000 0.953 217 E CA -0.319 55.936 56.400 -0.242 0.000 0.778 217 E CB 1.989 31.574 29.700 -0.192 0.000 1.220 217 E HN 0.231 nan 8.360 nan 0.000 0.431 218 D N 3.492 123.850 120.400 -0.070 0.000 2.505 218 D HA 0.290 4.932 4.640 0.003 0.000 0.250 218 D C -0.912 175.408 176.300 0.033 0.000 1.164 218 D CA -0.438 53.587 54.000 0.042 0.000 0.870 218 D CB 1.692 42.593 40.800 0.168 0.000 1.160 218 D HN 0.263 nan 8.370 nan 0.000 0.549 219 V N 4.427 124.364 119.914 0.039 0.000 2.267 219 V HA 0.048 4.170 4.120 0.003 0.000 0.254 219 V C 1.905 178.033 176.094 0.057 0.000 1.144 219 V CA -0.081 62.247 62.300 0.046 0.000 0.992 219 V CB 0.065 31.939 31.823 0.085 0.000 1.199 219 V HN 0.647 nan 8.190 nan 0.000 0.493 220 T N 0.461 115.043 114.554 0.047 0.000 3.035 220 T HA -0.090 4.262 4.350 0.003 0.000 0.268 220 T C 1.901 176.624 174.700 0.039 0.000 1.109 220 T CA 1.003 63.132 62.100 0.048 0.000 1.119 220 T CB 0.022 68.914 68.868 0.041 0.000 0.900 220 T HN 0.615 nan 8.240 nan 0.000 0.503 221 A N 1.615 124.452 122.820 0.027 0.000 2.024 221 A HA 0.342 4.664 4.320 0.003 0.000 0.220 221 A C 2.511 180.112 177.584 0.029 0.000 1.164 221 A CA 1.364 53.411 52.037 0.017 0.000 0.643 221 A CB -1.048 17.951 19.000 -0.002 0.000 0.806 221 A HN 0.768 nan 8.150 nan 0.000 0.451 222 A N -0.640 122.211 122.820 0.051 0.000 2.259 222 A HA 0.585 4.906 4.320 0.003 0.000 0.208 222 A C 1.179 178.812 177.584 0.082 0.000 1.201 222 A CA 0.513 52.592 52.037 0.071 0.000 0.824 222 A CB -0.998 18.061 19.000 0.099 0.000 0.838 222 A HN 1.015 nan 8.150 nan 0.000 0.485 223 A N -0.795 122.065 122.820 0.068 0.000 2.565 223 A HA 0.414 4.736 4.320 0.003 0.000 0.237 223 A C 1.671 179.294 177.584 0.064 0.000 1.053 223 A CA 0.690 52.769 52.037 0.070 0.000 0.755 223 A CB -0.626 18.404 19.000 0.050 0.000 0.980 223 A HN 1.978 nan 8.150 nan 0.000 0.506 224 G N 0.624 109.469 108.800 0.076 0.000 2.162 224 G HA2 -0.264 3.698 3.960 0.003 0.000 0.260 224 G HA3 -0.264 3.698 3.960 0.003 0.000 0.260 224 G C 0.359 175.308 174.900 0.081 0.000 0.976 224 G CA 0.440 45.574 45.100 0.056 0.000 0.655 224 G HN 1.211 nan 8.290 nan 0.000 0.533 225 c N -0.905 117.777 118.600 0.136 0.000 2.564 225 c HA 0.928 5.500 4.570 0.003 0.000 0.381 225 c C 0.158 174.457 174.090 0.347 0.000 1.297 225 c CA -0.896 55.537 56.329 0.174 0.000 1.846 225 c CB 1.632 44.215 42.510 0.122 0.000 2.198 225 c HN 0.530 nan 8.230 nan 0.000 0.507 226 W N 1.117 122.428 121.300 0.018 0.000 3.615 226 W HA 0.470 5.131 4.660 0.003 0.000 0.319 226 W C -0.535 175.999 176.519 0.026 0.000 1.172 226 W CA 0.230 57.586 57.345 0.017 0.000 1.240 226 W CB 1.655 31.112 29.460 -0.005 0.000 1.313 226 W HN 1.239 nan 8.180 nan 0.000 0.487 227 S N 1.805 117.202 115.700 -0.506 0.000 3.661 227 S HA -0.170 4.302 4.470 0.003 0.000 0.772 227 S C -1.842 172.677 174.600 -0.136 0.000 1.194 227 S CA -0.262 57.706 58.200 -0.388 0.000 1.148 227 S CB -1.096 61.963 63.200 -0.235 0.000 0.564 227 S HN 0.897 nan 8.310 nan 0.000 0.482 228 V N 2.057 121.906 119.914 -0.109 0.000 2.444 228 V HA 0.682 4.803 4.120 0.003 0.000 0.294 228 V C -0.158 175.943 176.094 0.011 0.000 1.022 228 V CA -0.508 61.749 62.300 -0.072 0.000 0.850 228 V CB 1.336 33.014 31.823 -0.241 0.000 0.992 228 V HN 0.786 nan 8.190 nan 0.000 0.426 229 I N 7.449 128.071 120.570 0.086 0.000 2.405 229 I HA 0.413 4.585 4.170 0.003 0.000 0.280 229 I C -2.475 173.669 176.117 0.045 0.000 1.027 229 I CA -1.784 59.566 61.300 0.084 0.000 1.161 229 I CB 1.729 39.818 38.000 0.148 0.000 1.300 229 I HN 0.427 nan 8.210 nan 0.000 0.463 230 P HA 0.121 nan 4.420 nan 0.000 0.271 230 P C -0.988 176.262 177.300 -0.082 0.000 1.218 230 P CA -0.396 62.722 63.100 0.030 0.000 0.780 230 P CB 0.450 32.168 31.700 0.030 0.000 0.901 231 Q N 3.721 123.433 119.800 -0.146 0.000 2.377 231 Q HA 0.173 4.515 4.340 0.003 0.000 0.249 231 Q C -1.694 174.352 176.000 0.075 0.000 1.005 231 Q CA -1.595 54.059 55.803 -0.248 0.000 0.912 231 Q CB 0.709 29.213 28.738 -0.389 0.000 1.223 231 Q HN 0.347 nan 8.270 nan 0.000 0.459 232 P HA -0.131 nan 4.420 nan 0.000 0.234 232 P C 0.378 177.768 177.300 0.149 0.000 1.167 232 P CA 0.932 64.125 63.100 0.154 0.000 0.763 232 P CB 0.224 32.014 31.700 0.149 0.000 0.835 233 N N -1.040 117.787 118.700 0.211 0.000 2.280 233 N HA 0.032 4.774 4.740 0.003 0.000 0.192 233 N C 0.251 175.832 175.510 0.119 0.000 1.109 233 N CA 0.083 53.225 53.050 0.153 0.000 0.855 233 N CB 0.170 38.755 38.487 0.164 0.000 0.974 233 N HN 0.063 nan 8.380 nan 0.000 0.482 234 R N 0.095 120.658 120.500 0.106 0.000 2.725 234 R HA 0.341 4.683 4.340 0.003 0.000 0.277 234 R C -1.952 174.387 176.300 0.064 0.000 0.987 234 R CA -1.581 54.562 56.100 0.071 0.000 0.901 234 R CB 2.282 32.613 30.300 0.053 0.000 1.207 234 R HN -0.097 nan 8.270 nan 0.000 0.463 235 P HA -0.062 nan 4.420 nan 0.000 0.220 235 P C -0.047 177.313 177.300 0.099 0.000 1.152 235 P CA 1.126 64.270 63.100 0.074 0.000 0.812 235 P CB 0.461 32.203 31.700 0.070 0.000 0.792 236 R N -0.858 119.691 120.500 0.083 0.000 2.635 236 R HA 0.376 4.718 4.340 0.003 0.000 0.393 236 R C -0.480 175.852 176.300 0.053 0.000 1.070 236 R CA -0.056 56.107 56.100 0.104 0.000 1.118 236 R CB 0.816 31.167 30.300 0.084 0.000 1.341 236 R HN -0.042 nan 8.270 nan 0.000 0.628 237 S N 0.988 116.713 115.700 0.041 0.000 2.536 237 S HA 0.781 5.253 4.470 0.003 0.000 0.298 237 S C -0.874 173.726 174.600 0.000 0.000 1.083 237 S CA -0.670 57.479 58.200 -0.086 0.000 0.995 237 S CB 1.412 64.544 63.200 -0.113 0.000 1.058 237 S HN 0.323 nan 8.310 nan 0.000 0.488 238 F N -0.762 119.114 119.950 -0.123 0.000 2.686 238 F HA 0.785 5.314 4.527 0.004 0.000 0.311 238 F C -1.261 174.460 175.800 -0.133 0.000 1.128 238 F CA -1.359 56.556 58.000 -0.141 0.000 0.946 238 F CB 1.019 39.960 39.000 -0.097 0.000 1.336 238 F HN 0.374 nan 8.300 nan 0.000 0.457 239 M N 1.251 120.908 119.600 0.095 0.000 2.662 239 M HA 0.678 5.160 4.480 0.003 0.000 0.310 239 M C -0.803 175.593 176.300 0.160 0.000 1.204 239 M CA -0.762 54.563 55.300 0.041 0.000 0.891 239 M CB 2.571 35.160 32.600 -0.017 0.000 1.732 239 M HN 0.845 nan 8.290 nan 0.000 0.467 240 T N 1.004 115.622 114.554 0.107 0.000 2.903 240 T HA 0.701 5.053 4.350 0.003 0.000 0.299 240 T C -1.405 173.335 174.700 0.065 0.000 1.093 240 T CA -0.628 61.533 62.100 0.102 0.000 1.002 240 T CB 1.109 70.049 68.868 0.121 0.000 1.127 240 T HN 0.536 nan 8.240 nan 0.000 0.488 241 I N 3.242 123.852 120.570 0.067 0.000 2.342 241 I HA 0.391 4.563 4.170 0.003 0.000 0.291 241 I C 0.237 176.409 176.117 0.090 0.000 1.010 241 I CA -0.566 60.765 61.300 0.052 0.000 1.308 241 I CB 0.710 38.722 38.000 0.020 0.000 1.400 241 I HN 0.584 nan 8.210 nan 0.000 0.488 242 c N 3.429 122.059 118.600 0.049 0.000 2.505 242 c HA 0.431 5.003 4.570 0.003 0.000 0.358 242 c C 1.858 175.931 174.090 -0.028 0.000 1.226 242 c CA -0.533 55.811 56.329 0.025 0.000 1.900 242 c CB 1.291 43.801 42.510 0.000 0.000 2.306 242 c HN 0.984 nan 8.230 nan 0.000 0.512 243 G N 0.613 109.391 108.800 -0.036 0.000 2.559 243 G HA2 -0.155 3.807 3.960 0.003 0.000 0.216 243 G HA3 -0.155 3.807 3.960 0.003 0.000 0.216 243 G C 0.893 175.706 174.900 -0.145 0.000 1.126 243 G CA 1.172 46.224 45.100 -0.079 0.000 0.778 243 G HN 0.929 nan 8.290 nan 0.000 0.543 244 D N -0.546 119.762 120.400 -0.153 0.000 2.349 244 D HA 0.154 4.796 4.640 0.003 0.000 0.224 244 D C 1.710 177.813 176.300 -0.327 0.000 1.029 244 D CA 0.620 54.506 54.000 -0.190 0.000 0.879 244 D CB -0.534 40.189 40.800 -0.129 0.000 0.906 244 D HN 0.425 nan 8.370 nan 0.000 0.528 245 G N -0.751 107.761 108.800 -0.481 0.000 2.159 245 G HA2 -0.141 3.821 3.960 0.003 0.000 0.256 245 G HA3 -0.141 3.821 3.960 0.003 0.000 0.256 245 G C 0.544 175.112 174.900 -0.552 0.000 0.977 245 G CA 0.157 44.654 45.100 -1.006 0.000 0.652 245 G HN 0.833 nan 8.290 nan 0.000 0.531 246 G N -1.125 107.530 108.800 -0.243 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 -0.491 174.392 174.900 -0.029 0.000 1.323 246 G CA -1.121 43.922 45.100 -0.096 0.000 1.055 246 G HN 0.664 nan 8.290 nan 0.000 0.520 247 L N -0.029 121.192 121.223 -0.003 0.000 2.346 247 L HA 0.491 4.832 4.340 0.003 0.000 0.276 247 L C -0.932 175.939 176.870 0.000 0.000 1.006 247 L CA -0.856 53.991 54.840 0.011 0.000 0.817 247 L CB 2.026 44.109 42.059 0.039 0.000 1.272 247 L HN 0.336 nan 8.230 nan 0.000 0.421 248 L N 2.350 123.572 121.223 -0.003 0.000 2.282 248 L HA 0.533 4.875 4.340 0.003 0.000 0.288 248 L C -0.216 176.618 176.870 -0.060 0.000 1.033 248 L CA 0.444 55.269 54.840 -0.025 0.000 0.807 248 L CB 1.658 43.709 42.059 -0.013 0.000 1.209 248 L HN 0.493 nan 8.230 nan 0.000 0.423 249 T N 6.420 120.913 114.554 -0.102 0.000 2.795 249 T HA 0.596 4.948 4.350 0.003 0.000 0.282 249 T C -0.336 174.197 174.700 -0.279 0.000 0.980 249 T CA -0.261 61.727 62.100 -0.187 0.000 1.012 249 T CB 0.841 69.628 68.868 -0.135 0.000 0.936 249 T HN 0.331 nan 8.240 nan 0.000 0.457 250 I N 3.995 124.245 120.570 -0.533 0.000 2.436 250 I HA 0.371 4.543 4.170 0.003 0.000 0.289 250 I C -0.362 175.372 176.117 -0.638 0.000 1.010 250 I CA -0.897 60.026 61.300 -0.629 0.000 1.098 250 I CB 1.788 39.221 38.000 -0.945 0.000 1.266 250 I HN 0.542 nan 8.210 nan 0.000 0.434 251 N N 7.522 126.007 118.700 -0.358 0.000 2.446 251 N HA 0.473 5.215 4.740 0.003 0.000 0.265 251 N C -0.601 174.792 175.510 -0.196 0.000 0.975 251 N CA -0.478 52.427 53.050 -0.242 0.000 0.928 251 N CB 2.439 40.835 38.487 -0.151 0.000 1.160 251 N HN 0.437 nan 8.380 nan 0.000 0.495 252 L N 0.870 121.988 121.223 -0.175 0.000 2.350 252 L HA 0.467 4.808 4.340 0.003 0.000 0.275 252 L C 1.571 178.347 176.870 -0.156 0.000 1.099 252 L CA -0.705 54.021 54.840 -0.190 0.000 0.808 252 L CB 0.787 42.677 42.059 -0.281 0.000 1.149 252 L HN 0.434 nan 8.230 nan 0.000 0.442 253 G N 0.821 109.529 108.800 -0.153 0.000 2.621 253 G HA2 0.124 4.086 3.960 0.003 0.000 0.271 253 G HA3 0.124 4.086 3.960 0.003 0.000 0.271 253 G C 0.413 175.271 174.900 -0.069 0.000 1.236 253 G CA -0.388 44.660 45.100 -0.088 0.000 0.958 253 G HN 0.819 nan 8.290 nan 0.000 0.512 254 E N -0.280 119.935 120.200 0.026 0.000 2.478 254 E HA -0.073 4.279 4.350 0.003 0.000 0.198 254 E C 0.988 177.716 176.600 0.213 0.000 1.046 254 E CA 0.835 57.319 56.400 0.140 0.000 0.870 254 E CB 0.215 29.979 29.700 0.106 0.000 0.818 254 E HN 0.603 nan 8.360 nan 0.000 0.527 255 D N -0.952 119.499 120.400 0.084 0.000 2.349 255 D HA 0.051 4.693 4.640 0.003 0.000 0.214 255 D C 1.323 177.617 176.300 -0.011 0.000 1.063 255 D CA 0.558 54.616 54.000 0.097 0.000 0.847 255 D CB 0.213 41.032 40.800 0.031 0.000 0.933 255 D HN 0.129 nan 8.370 nan 0.000 0.513 256 G N 0.229 108.788 108.800 -0.402 0.000 2.184 256 G HA2 -0.323 3.639 3.960 0.003 0.000 0.264 256 G HA3 -0.323 3.639 3.960 0.003 0.000 0.264 256 G C 0.219 174.868 174.900 -0.419 0.000 0.975 256 G CA 0.325 44.892 45.100 -0.889 0.000 0.642 256 G HN 0.464 nan 8.290 nan 0.000 0.536 257 K N 0.136 120.396 120.400 -0.234 0.000 2.118 257 K HA 0.549 4.871 4.320 0.003 0.000 0.264 257 K C 0.716 177.229 176.600 -0.146 0.000 1.000 257 K CA -0.783 55.413 56.287 -0.151 0.000 0.929 257 K CB 1.931 34.377 32.500 -0.089 0.000 1.021 257 K HN 0.012 nan 8.250 nan 0.000 0.463 258 V N 2.682 122.529 119.914 -0.111 0.000 2.509 258 V HA -0.091 4.030 4.120 0.003 0.000 0.297 258 V C 1.056 177.093 176.094 -0.095 0.000 1.014 258 V CA 0.654 62.889 62.300 -0.108 0.000 1.127 258 V CB 0.505 32.277 31.823 -0.086 0.000 0.925 258 V HN 1.008 nan 8.190 nan 0.000 0.480 259 A N 4.380 127.137 122.820 -0.104 0.000 1.997 259 A HA 0.415 4.737 4.320 0.003 0.000 0.212 259 A C 0.954 178.495 177.584 -0.072 0.000 1.178 259 A CA 0.859 52.849 52.037 -0.078 0.000 0.698 259 A CB 0.162 19.118 19.000 -0.074 0.000 0.842 259 A HN 1.095 nan 8.150 nan 0.000 0.458 260 S N -1.600 114.045 115.700 -0.090 0.000 2.636 260 S HA 0.549 5.020 4.470 0.003 0.000 0.266 260 S C -1.181 173.354 174.600 -0.108 0.000 1.147 260 S CA -0.291 57.860 58.200 -0.081 0.000 0.815 260 S CB 0.778 63.938 63.200 -0.065 0.000 1.119 260 S HN 0.945 nan 8.310 nan 0.000 0.470 261 Q N -0.327 119.418 119.800 -0.091 0.000 2.534 261 Q HA 0.807 5.149 4.340 0.003 0.000 0.290 261 Q C -1.524 174.432 176.000 -0.074 0.000 0.991 261 Q CA -0.911 54.829 55.803 -0.105 0.000 0.783 261 Q CB 1.786 30.465 28.738 -0.098 0.000 1.470 261 Q HN 1.438 nan 8.270 nan 0.000 0.406 262 S N 0.271 115.928 115.700 -0.073 0.000 2.570 262 S HA 0.797 5.269 4.470 0.003 0.000 0.270 262 S C -1.501 173.075 174.600 -0.039 0.000 1.149 262 S CA -0.997 57.175 58.200 -0.046 0.000 0.837 262 S CB 2.267 65.447 63.200 -0.033 0.000 1.124 262 S HN 0.752 nan 8.310 nan 0.000 0.465 263 R N 1.283 121.768 120.500 -0.025 0.000 2.534 263 R HA 0.668 5.009 4.340 0.003 0.000 0.301 263 R C 0.039 176.334 176.300 -0.008 0.000 0.961 263 R CA -0.106 55.982 56.100 -0.020 0.000 0.871 263 R CB 1.804 32.090 30.300 -0.023 0.000 1.170 263 R HN 1.028 nan 8.270 nan 0.000 0.446 264 S N 2.373 118.074 115.700 0.001 0.000 2.624 264 S HA 0.369 4.841 4.470 0.003 0.000 0.263 264 S C -0.145 174.456 174.600 0.001 0.000 1.287 264 S CA -0.614 57.596 58.200 0.015 0.000 0.990 264 S CB 0.761 63.985 63.200 0.039 0.000 0.950 264 S HN 0.574 nan 8.310 nan 0.000 0.561 265 K N 0.444 120.850 120.400 0.010 0.000 2.187 265 K HA 0.081 4.403 4.320 0.003 0.000 0.247 265 K C 0.439 177.028 176.600 -0.018 0.000 1.019 265 K CA -0.306 55.980 56.287 -0.002 0.000 0.893 265 K CB 0.150 32.659 32.500 0.015 0.000 1.025 265 K HN 0.681 nan 8.250 nan 0.000 0.500 266 Q N 1.753 121.525 119.800 -0.046 0.000 2.274 266 Q HA -0.093 4.249 4.340 0.003 0.000 0.280 266 Q C 0.511 176.482 176.000 -0.048 0.000 1.047 266 Q CA 0.234 55.978 55.803 -0.099 0.000 0.907 266 Q CB 0.625 29.284 28.738 -0.132 0.000 1.171 266 Q HN 0.594 nan 8.270 nan 0.000 0.381 267 M N 5.214 124.778 119.600 -0.060 0.000 2.429 267 M HA 0.152 4.634 4.480 0.003 0.000 0.265 267 M C -0.636 175.674 176.300 0.016 0.000 1.120 267 M CA 0.729 56.072 55.300 0.072 0.000 1.173 267 M CB 0.552 33.245 32.600 0.153 0.000 1.343 267 M HN 0.594 nan 8.290 nan 0.000 0.464 268 F N -1.667 118.085 119.950 -0.330 0.000 2.613 268 F HA 0.607 5.135 4.527 0.003 0.000 0.314 268 F C -0.647 174.993 175.800 -0.266 0.000 1.075 268 F CA -1.353 56.329 58.000 -0.531 0.000 0.945 268 F CB 0.977 39.371 39.000 -1.011 0.000 1.310 268 F HN -0.247 nan 8.300 nan 0.000 0.467 269 S N 1.774 117.389 115.700 -0.142 0.000 2.448 269 S HA 0.272 4.743 4.470 0.003 0.000 0.279 269 S C 0.795 175.323 174.600 -0.120 0.000 1.195 269 S CA -0.538 57.564 58.200 -0.164 0.000 1.051 269 S CB 0.780 63.963 63.200 -0.028 0.000 0.948 269 S HN 0.641 nan 8.310 nan 0.000 0.493 270 V N 6.546 126.278 119.914 -0.303 0.000 2.332 270 V HA -0.128 3.994 4.120 0.003 0.000 0.248 270 V C 2.457 178.502 176.094 -0.080 0.000 1.055 270 V CA 1.605 63.812 62.300 -0.155 0.000 1.038 270 V CB -0.452 31.234 31.823 -0.228 0.000 0.651 270 V HN 0.737 nan 8.190 nan 0.000 0.450 271 K N -0.360 119.987 120.400 -0.088 0.000 2.116 271 K HA -0.056 4.266 4.320 0.003 0.000 0.203 271 K C 1.668 178.254 176.600 -0.023 0.000 1.052 271 K CA 1.179 57.427 56.287 -0.066 0.000 0.952 271 K CB -0.308 32.156 32.500 -0.061 0.000 0.729 271 K HN 0.468 nan 8.250 nan 0.000 0.446 272 D N -0.006 120.398 120.400 0.007 0.000 2.355 272 D HA -0.030 4.612 4.640 0.003 0.000 0.206 272 D C -0.109 176.286 176.300 0.158 0.000 1.010 272 D CA 0.630 54.658 54.000 0.047 0.000 0.875 272 D CB 0.426 41.236 40.800 0.016 0.000 0.966 272 D HN 0.042 nan 8.370 nan 0.000 0.512 273 D N 0.196 120.700 120.400 0.173 0.000 3.118 273 D HA 0.120 4.761 4.640 0.003 0.000 0.286 273 D C -2.721 173.651 176.300 0.119 0.000 1.255 273 D CA -1.483 52.683 54.000 0.276 0.000 0.748 273 D CB 1.135 42.142 40.800 0.346 0.000 1.332 273 D HN -0.108 nan 8.370 nan 0.000 0.575 274 P HA 0.157 nan 4.420 nan 0.000 0.268 274 P C 0.386 177.432 177.300 -0.422 0.000 1.204 274 P CA -0.245 62.668 63.100 -0.312 0.000 0.768 274 P CB 0.781 32.051 31.700 -0.717 0.000 0.842 275 I N -0.670 119.496 120.570 -0.673 0.000 2.577 275 I HA 0.423 4.595 4.170 0.003 0.000 0.300 275 I C 0.108 176.100 176.117 -0.207 0.000 0.990 275 I CA -1.110 59.936 61.300 -0.423 0.000 1.283 275 I CB 0.257 37.834 38.000 -0.705 0.000 1.411 275 I HN 0.009 nan 8.210 nan 0.000 0.515 276 F N 3.972 123.949 119.950 0.046 0.000 2.518 276 F HA 0.164 4.693 4.527 0.003 0.000 0.359 276 F C 1.604 177.471 175.800 0.112 0.000 1.118 276 F CA -0.207 57.858 58.000 0.108 0.000 1.287 276 F CB 0.618 39.692 39.000 0.123 0.000 1.132 276 F HN 0.536 nan 8.300 nan 0.000 0.587 277 I N 0.483 121.201 120.570 0.246 0.000 2.676 277 I HA 0.090 4.262 4.170 0.003 0.000 0.259 277 I C 1.113 177.457 176.117 0.379 0.000 1.194 277 I CA 0.292 61.724 61.300 0.221 0.000 1.473 277 I CB -0.659 37.401 38.000 0.101 0.000 1.096 277 I HN 0.446 nan 8.210 nan 0.000 0.443 278 A N 4.372 127.419 122.820 0.378 0.000 2.484 278 A HA 0.391 4.713 4.320 0.003 0.000 0.268 278 A C -2.213 175.489 177.584 0.198 0.000 1.114 278 A CA -1.070 51.150 52.037 0.306 0.000 0.780 278 A CB -0.742 18.434 19.000 0.293 0.000 1.061 278 A HN 0.270 nan 8.150 nan 0.000 0.505 279 P HA 0.383 nan 4.420 nan 0.000 0.281 279 P C -0.608 176.607 177.300 -0.142 0.000 1.249 279 P CA -0.297 62.633 63.100 -0.283 0.000 0.810 279 P CB 1.486 33.066 31.700 -0.200 0.000 1.008 280 A N 3.536 126.245 122.820 -0.185 0.000 2.478 280 A HA 0.392 4.714 4.320 0.003 0.000 0.327 280 A C -0.488 177.098 177.584 0.004 0.000 1.431 280 A CA -0.483 51.548 52.037 -0.010 0.000 1.014 280 A CB -0.670 18.371 19.000 0.069 0.000 1.143 280 A HN 0.502 nan 8.150 nan 0.000 0.532 281 L N 2.709 123.947 121.223 0.024 0.000 2.265 281 L HA 0.468 4.810 4.340 0.003 0.000 0.289 281 L C -0.297 176.616 176.870 0.073 0.000 1.033 281 L CA -0.041 54.826 54.840 0.045 0.000 0.814 281 L CB 0.878 42.978 42.059 0.068 0.000 1.203 281 L HN 0.666 nan 8.230 nan 0.000 0.423 282 D N 2.364 122.796 120.400 0.054 0.000 2.529 282 D HA 0.165 4.807 4.640 0.003 0.000 0.273 282 D C 0.747 177.074 176.300 0.045 0.000 1.197 282 D CA -0.339 53.679 54.000 0.030 0.000 1.070 282 D CB 1.483 42.276 40.800 -0.012 0.000 1.134 282 D HN 0.542 nan 8.370 nan 0.000 0.590 283 K N -0.660 119.741 120.400 0.002 0.000 2.097 283 K HA -0.132 4.190 4.320 0.003 0.000 0.206 283 K C 0.478 177.071 176.600 -0.012 0.000 1.049 283 K CA 1.634 57.940 56.287 0.031 0.000 0.933 283 K CB 0.206 32.709 32.500 0.005 0.000 0.717 283 K HN 0.394 nan 8.250 nan 0.000 0.442 284 D N -0.847 119.369 120.400 -0.306 0.000 2.556 284 D HA 0.034 4.676 4.640 0.003 0.000 0.237 284 D C -0.523 174.880 176.300 -1.495 0.000 1.296 284 D CA -0.317 53.224 54.000 -0.767 0.000 0.807 284 D CB 0.200 40.785 40.800 -0.359 0.000 1.084 284 D HN 0.256 nan 8.370 nan 0.000 0.510 285 K N -1.087 118.656 120.400 -1.096 0.000 2.578 285 K HA 0.799 5.121 4.320 0.003 0.000 0.287 285 K C -1.807 174.644 176.600 -0.249 0.000 1.010 285 K CA -1.169 54.665 56.287 -0.755 0.000 0.889 285 K CB 1.849 34.090 32.500 -0.432 0.000 1.514 285 K HN -0.030 nan 8.250 nan 0.000 0.424 286 A N 1.328 124.063 122.820 -0.142 0.000 2.449 286 A HA 0.619 4.940 4.320 0.003 0.000 0.302 286 A C -1.480 175.798 177.584 -0.510 0.000 1.048 286 A CA -0.804 51.087 52.037 -0.243 0.000 0.708 286 A CB 1.042 20.025 19.000 -0.029 0.000 1.274 286 A HN 0.736 nan 8.150 nan 0.000 0.410 287 H N 0.446 119.368 119.070 -0.245 0.000 2.569 287 H HA 0.678 5.236 4.556 0.003 0.000 0.357 287 H C -1.616 173.416 175.328 -0.494 0.000 1.153 287 H CA -0.293 55.658 56.048 -0.160 0.000 1.193 287 H CB 1.621 31.378 29.762 -0.008 0.000 1.602 287 H HN 0.523 nan 8.280 nan 0.000 0.523 288 F N 0.561 120.634 119.950 0.204 0.000 2.565 288 F HA 0.334 4.863 4.527 0.003 0.000 0.313 288 F C 0.252 176.113 175.800 0.101 0.000 1.091 288 F CA -1.124 56.956 58.000 0.133 0.000 0.915 288 F CB 1.976 41.028 39.000 0.087 0.000 1.208 288 F HN 0.284 nan 8.300 nan 0.000 0.453 289 V N -0.316 119.749 119.914 0.252 0.000 2.850 289 V HA 0.895 5.017 4.120 0.003 0.000 0.315 289 V C -0.189 176.118 176.094 0.355 0.000 1.064 289 V CA -0.673 61.725 62.300 0.163 0.000 0.979 289 V CB 1.383 33.200 31.823 -0.010 0.000 1.039 289 V HN 0.851 nan 8.190 nan 0.000 0.452 290 S N 1.880 117.766 115.700 0.311 0.000 2.718 290 S HA 0.497 4.969 4.470 0.003 0.000 0.300 290 S C 0.526 175.353 174.600 0.378 0.000 1.117 290 S CA -0.596 57.801 58.200 0.329 0.000 1.002 290 S CB 1.048 64.437 63.200 0.315 0.000 1.092 290 S HN 0.707 nan 8.310 nan 0.000 0.542 291 Y N -0.416 119.790 120.300 -0.156 0.000 2.384 291 Y HA -0.152 4.400 4.550 0.003 0.000 0.289 291 Y C 0.961 176.616 175.900 -0.409 0.000 1.152 291 Y CA 1.301 59.175 58.100 -0.377 0.000 1.258 291 Y CB -0.233 37.712 38.460 -0.857 0.000 0.979 291 Y HN 0.715 nan 8.280 nan 0.000 0.549 292 Y N -1.330 119.098 120.300 0.214 0.000 2.555 292 Y HA 0.348 4.900 4.550 0.003 0.000 0.259 292 Y C 1.402 177.350 175.900 0.081 0.000 1.179 292 Y CA 0.069 58.241 58.100 0.119 0.000 1.230 292 Y CB 0.900 39.421 38.460 0.102 0.000 1.146 292 Y HN 0.060 nan 8.280 nan 0.000 0.526 293 G N 0.516 109.415 108.800 0.164 0.000 2.130 293 G HA2 -0.246 3.716 3.960 0.003 0.000 0.216 293 G HA3 -0.246 3.716 3.960 0.003 0.000 0.216 293 G C -0.301 174.603 174.900 0.007 0.000 0.999 293 G CA -0.408 44.727 45.100 0.059 0.000 0.686 293 G HN 0.271 nan 8.290 nan 0.000 0.515 294 N N -0.809 117.908 118.700 0.027 0.000 2.476 294 N HA 0.688 5.430 4.740 0.003 0.000 0.276 294 N C -0.139 175.196 175.510 -0.292 0.000 1.204 294 N CA -0.230 52.733 53.050 -0.145 0.000 0.974 294 N CB 1.987 40.421 38.487 -0.089 0.000 1.204 294 N HN 0.149 nan 8.380 nan 0.000 0.543 295 V N 1.531 121.048 119.914 -0.662 0.000 2.588 295 V HA 0.417 4.539 4.120 0.003 0.000 0.304 295 V C -1.179 174.553 176.094 -0.602 0.000 1.042 295 V CA -0.686 61.196 62.300 -0.696 0.000 0.877 295 V CB 0.810 31.726 31.823 -1.511 0.000 0.996 295 V HN 0.496 nan 8.190 nan 0.000 0.425 296 Y N 1.291 121.602 120.300 0.020 0.000 2.509 296 Y HA 0.745 5.296 4.550 0.003 0.000 0.341 296 Y C 0.542 176.638 175.900 0.327 0.000 1.038 296 Y CA -0.536 57.675 58.100 0.186 0.000 1.089 296 Y CB 2.491 41.065 38.460 0.190 0.000 1.241 296 Y HN 0.586 nan 8.280 nan 0.000 0.468 297 S N 0.915 116.896 115.700 0.469 0.000 2.548 297 S HA 0.863 5.335 4.470 0.003 0.000 0.286 297 S C -1.281 173.510 174.600 0.319 0.000 1.098 297 S CA -0.892 57.531 58.200 0.372 0.000 0.930 297 S CB 1.790 65.211 63.200 0.368 0.000 1.070 297 S HN 0.718 nan 8.310 nan 0.000 0.480 298 A N 1.878 124.858 122.820 0.267 0.000 2.332 298 A HA 0.619 4.941 4.320 0.003 0.000 0.300 298 A C -1.192 176.498 177.584 0.176 0.000 1.153 298 A CA -0.600 51.604 52.037 0.279 0.000 0.764 298 A CB 0.725 19.972 19.000 0.411 0.000 1.174 298 A HN 0.691 nan 8.150 nan 0.000 0.467 299 D N 2.963 123.430 120.400 0.113 0.000 2.329 299 D HA 0.427 5.069 4.640 0.003 0.000 0.232 299 D C -0.543 175.791 176.300 0.056 0.000 1.088 299 D CA -0.219 53.763 54.000 -0.030 0.000 0.835 299 D CB 0.581 41.370 40.800 -0.018 0.000 1.078 299 D HN 0.422 nan 8.370 nan 0.000 0.495 300 F N 1.552 121.519 119.950 0.028 0.000 2.855 300 F HA 0.211 4.740 4.527 0.003 0.000 0.317 300 F C 1.623 177.433 175.800 0.016 0.000 1.169 300 F CA -0.696 57.319 58.000 0.024 0.000 1.299 300 F CB -0.312 38.705 39.000 0.027 0.000 0.962 300 F HN 0.153 nan 8.300 nan 0.000 0.506 301 S N -0.473 115.177 115.700 -0.083 0.000 2.419 301 S HA 0.146 4.618 4.470 0.003 0.000 0.233 301 S C 1.194 175.814 174.600 0.034 0.000 1.016 301 S CA 0.580 58.754 58.200 -0.042 0.000 0.974 301 S CB -0.714 62.444 63.200 -0.069 0.000 0.786 301 S HN 0.549 nan 8.310 nan 0.000 0.492 302 G N 0.151 108.983 108.800 0.053 0.000 2.705 302 G HA2 0.464 4.426 3.960 0.003 0.000 0.299 302 G HA3 0.464 4.426 3.960 0.003 0.000 0.299 302 G C -0.332 174.613 174.900 0.076 0.000 1.315 302 G CA -0.361 44.772 45.100 0.055 0.000 1.045 302 G HN 0.065 nan 8.290 nan 0.000 0.517 303 D N -0.254 120.175 120.400 0.049 0.000 2.183 303 D HA -0.010 4.632 4.640 0.003 0.000 0.203 303 D C 0.483 176.804 176.300 0.035 0.000 0.969 303 D CA 0.965 54.987 54.000 0.036 0.000 0.842 303 D CB 0.309 41.118 40.800 0.015 0.000 0.957 303 D HN 0.275 nan 8.370 nan 0.000 0.484 304 E N 0.954 121.178 120.200 0.039 0.000 2.174 304 E HA 0.252 4.604 4.350 0.003 0.000 0.282 304 E C -0.201 176.441 176.600 0.070 0.000 0.992 304 E CA -0.522 55.902 56.400 0.041 0.000 0.803 304 E CB 2.413 32.131 29.700 0.029 0.000 1.090 304 E HN -0.162 nan 8.360 nan 0.000 0.396 305 V N 3.748 123.712 119.914 0.084 0.000 2.555 305 V HA 0.084 4.205 4.120 0.003 0.000 0.286 305 V C 0.537 176.693 176.094 0.104 0.000 1.044 305 V CA -0.141 62.236 62.300 0.128 0.000 1.026 305 V CB 0.365 32.274 31.823 0.144 0.000 0.981 305 V HN 0.431 nan 8.190 nan 0.000 0.480 306 K N 3.853 124.318 120.400 0.108 0.000 2.213 306 K HA 0.655 4.977 4.320 0.003 0.000 0.270 306 K C -0.619 176.055 176.600 0.124 0.000 1.002 306 K CA -0.547 55.797 56.287 0.095 0.000 0.868 306 K CB 1.962 34.505 32.500 0.072 0.000 1.093 306 K HN 0.634 nan 8.250 nan 0.000 0.454 307 V N -0.558 119.434 119.914 0.129 0.000 2.667 307 V HA 0.682 4.804 4.120 0.003 0.000 0.308 307 V C -0.838 175.365 176.094 0.183 0.000 1.048 307 V CA -0.676 61.728 62.300 0.173 0.000 0.928 307 V CB 1.624 33.547 31.823 0.167 0.000 1.004 307 V HN 0.940 nan 8.190 nan 0.000 0.444 308 D N 0.861 121.406 120.400 0.241 0.000 2.677 308 D HA 0.846 5.488 4.640 0.003 0.000 0.298 308 D C -0.044 176.439 176.300 0.305 0.000 1.250 308 D CA 0.083 54.227 54.000 0.239 0.000 0.888 308 D CB 1.182 42.093 40.800 0.186 0.000 1.397 308 D HN 1.957 nan 8.370 nan 0.000 0.461 309 G N -0.947 107.984 108.800 0.217 0.000 2.497 309 G HA2 0.290 4.252 3.960 0.003 0.000 0.686 309 G HA3 0.290 4.252 3.960 0.003 0.000 0.686 309 G C -3.022 171.892 174.900 0.024 0.000 1.288 309 G CA -0.576 44.541 45.100 0.029 0.000 0.899 309 G HN 0.687 nan 8.290 nan 0.000 0.608 310 P HA 0.540 nan 4.420 nan 0.000 0.281 310 P C -0.289 176.965 177.300 -0.078 0.000 1.249 310 P CA -0.462 62.325 63.100 -0.520 0.000 0.810 310 P CB 0.702 32.144 31.700 -0.429 0.000 1.008 311 W N 0.323 121.510 121.300 -0.189 0.000 2.706 311 W HA 0.574 5.235 4.660 0.003 0.000 0.346 311 W C -0.966 175.516 176.519 -0.063 0.000 1.071 311 W CA -1.201 56.091 57.345 -0.088 0.000 1.206 311 W CB 0.728 30.154 29.460 -0.056 0.000 1.413 311 W HN 0.273 nan 8.180 nan 0.000 0.542 312 S N 1.509 117.343 115.700 0.222 0.000 2.525 312 S HA 0.292 4.764 4.470 0.003 0.000 0.278 312 S C 1.011 175.726 174.600 0.192 0.000 1.234 312 S CA -0.647 57.615 58.200 0.104 0.000 1.058 312 S CB 0.783 64.060 63.200 0.128 0.000 0.983 312 S HN 0.523 nan 8.310 nan 0.000 0.495 313 L N 4.126 125.372 121.223 0.038 0.000 2.450 313 L HA 0.074 4.416 4.340 0.003 0.000 0.224 313 L C 0.075 177.137 176.870 0.319 0.000 1.149 313 L CA 0.720 55.667 54.840 0.179 0.000 0.816 313 L CB -0.416 41.704 42.059 0.102 0.000 0.932 313 L HN 0.491 nan 8.230 nan 0.000 0.449 314 L N 0.290 121.663 121.223 0.251 0.000 2.317 314 L HA 0.309 4.651 4.340 0.003 0.000 0.281 314 L C -0.129 176.833 176.870 0.153 0.000 1.024 314 L CA -0.860 54.134 54.840 0.256 0.000 0.810 314 L CB 1.279 43.478 42.059 0.233 0.000 1.240 314 L HN 0.100 nan 8.230 nan 0.000 0.427 315 N N -0.068 118.688 118.700 0.094 0.000 2.476 315 N HA 0.138 4.880 4.740 0.003 0.000 0.287 315 N C 0.227 175.779 175.510 0.071 0.000 1.262 315 N CA -0.603 52.477 53.050 0.050 0.000 0.980 315 N CB 0.508 38.987 38.487 -0.015 0.000 1.163 315 N HN 0.400 nan 8.380 nan 0.000 0.592 316 D N -0.740 119.691 120.400 0.051 0.000 2.144 316 D HA -0.178 4.464 4.640 0.003 0.000 0.199 316 D C 1.301 177.648 176.300 0.079 0.000 0.984 316 D CA 1.192 55.229 54.000 0.062 0.000 0.834 316 D CB -0.155 40.670 40.800 0.042 0.000 0.955 316 D HN 0.825 nan 8.370 nan 0.000 0.465 317 E N 0.510 120.748 120.200 0.063 0.000 2.077 317 E HA -0.173 4.178 4.350 0.003 0.000 0.193 317 E C 1.255 177.948 176.600 0.155 0.000 0.989 317 E CA 1.141 57.590 56.400 0.082 0.000 0.800 317 E CB 0.201 29.923 29.700 0.036 0.000 0.746 317 E HN 0.094 nan 8.360 nan 0.000 0.452 318 D N 0.557 121.049 120.400 0.153 0.000 2.117 318 D HA -0.145 4.497 4.640 0.003 0.000 0.197 318 D C 1.784 178.321 176.300 0.395 0.000 0.987 318 D CA 1.075 55.258 54.000 0.305 0.000 0.829 318 D CB -0.089 40.879 40.800 0.280 0.000 0.961 318 D HN 0.208 nan 8.370 nan 0.000 0.460 319 K N 0.760 121.307 120.400 0.244 0.000 2.097 319 K HA -0.019 4.303 4.320 0.003 0.000 0.206 319 K C 2.144 178.844 176.600 0.166 0.000 1.049 319 K CA 1.008 57.411 56.287 0.193 0.000 0.933 319 K CB -0.060 32.521 32.500 0.134 0.000 0.717 319 K HN 0.012 nan 8.250 nan 0.000 0.442 320 A N 1.617 124.532 122.820 0.157 0.000 1.978 320 A HA -0.175 4.147 4.320 0.003 0.000 0.220 320 A C 1.660 179.324 177.584 0.133 0.000 1.170 320 A CA 1.486 53.598 52.037 0.125 0.000 0.636 320 A CB -0.148 18.919 19.000 0.111 0.000 0.810 320 A HN 0.165 nan 8.150 nan 0.000 0.448 321 K N -1.143 119.381 120.400 0.207 0.000 2.397 321 K HA 0.130 4.452 4.320 0.003 0.000 0.202 321 K C -0.473 176.135 176.600 0.012 0.000 1.022 321 K CA 0.192 56.562 56.287 0.139 0.000 1.141 321 K CB -0.018 32.634 32.500 0.254 0.000 0.857 321 K HN 0.612 nan 8.250 nan 0.000 0.514 322 N N 0.000 118.757 118.700 0.095 0.000 2.754 322 N HA -0.169 4.572 4.740 0.003 0.000 0.248 322 N C -1.227 174.263 175.510 -0.033 0.000 1.093 322 N CA 0.219 53.291 53.050 0.036 0.000 0.699 322 N CB -1.084 37.396 38.487 -0.012 0.000 1.016 322 N HN 0.255 nan 8.380 nan 0.000 0.552 323 W N 0.690 121.996 121.300 0.009 0.000 2.251 323 W HA 0.380 5.042 4.660 0.003 0.000 0.327 323 W C 0.911 177.299 176.519 -0.219 0.000 1.361 323 W CA -0.135 57.147 57.345 -0.105 0.000 1.234 323 W CB 0.428 29.900 29.460 0.019 0.000 1.212 323 W HN 0.029 nan 8.180 nan 0.000 0.557 324 V N 1.836 121.614 119.914 -0.227 0.000 3.159 324 V HA 0.682 4.804 4.120 0.003 0.000 0.308 324 V C -2.832 173.004 176.094 -0.430 0.000 1.190 324 V CA -3.510 58.628 62.300 -0.270 0.000 1.037 324 V CB 1.818 33.509 31.823 -0.220 0.000 1.060 324 V HN 0.227 nan 8.190 nan 0.000 0.437 325 P HA 0.609 nan 4.420 nan 0.000 0.274 325 P C -0.138 177.096 177.300 -0.110 0.000 1.231 325 P CA 0.381 63.320 63.100 -0.268 0.000 0.790 325 P CB 1.005 32.491 31.700 -0.356 0.000 0.951 326 G N -0.536 108.253 108.800 -0.018 0.000 2.732 326 G HA2 0.657 4.619 3.960 0.003 0.000 0.296 326 G HA3 0.657 4.619 3.960 0.003 0.000 0.296 326 G C -0.907 174.009 174.900 0.026 0.000 1.448 326 G CA -0.212 44.958 45.100 0.117 0.000 0.911 326 G HN 0.792 nan 8.290 nan 0.000 0.528 327 G N -0.707 108.081 108.800 -0.019 0.000 2.339 327 G HA2 0.362 4.324 3.960 0.003 0.000 0.275 327 G HA3 0.362 4.324 3.960 0.003 0.000 0.275 327 G C -0.569 174.272 174.900 -0.099 0.000 1.323 327 G CA 0.077 45.188 45.100 0.018 0.000 0.927 327 G HN 0.702 nan 8.290 nan 0.000 0.486 328 Y N 0.015 120.417 120.300 0.170 0.000 3.052 328 Y HA 0.398 4.950 4.550 0.004 0.000 0.176 328 Y C 1.608 177.664 175.900 0.260 0.000 0.916 328 Y CA 0.226 58.427 58.100 0.167 0.000 1.720 328 Y CB 0.245 38.614 38.460 -0.152 0.000 1.299 328 Y HN 0.301 nan 8.280 nan 0.000 0.428 329 N N 2.925 121.823 118.700 0.330 0.000 3.050 329 N HA 0.120 4.861 4.740 0.003 0.000 0.289 329 N C 0.550 176.195 175.510 0.224 0.000 1.209 329 N CA 0.204 53.417 53.050 0.272 0.000 1.154 329 N CB 0.183 38.785 38.487 0.192 0.000 1.444 329 N HN 0.487 nan 8.380 nan 0.000 0.529 330 L N -0.814 120.505 121.223 0.161 0.000 2.607 330 L HA 0.293 4.635 4.340 0.003 0.000 0.228 330 L C 0.296 177.018 176.870 -0.246 0.000 1.123 330 L CA -0.020 54.856 54.840 0.061 0.000 0.890 330 L CB 0.214 42.265 42.059 -0.013 0.000 1.103 330 L HN -0.079 nan 8.230 nan 0.000 0.468 331 V N -2.552 117.278 119.914 -0.139 0.000 3.102 331 V HA 1.050 5.171 4.120 0.003 0.000 0.312 331 V C -0.093 175.967 176.094 -0.058 0.000 1.135 331 V CA 0.037 62.253 62.300 -0.140 0.000 1.022 331 V CB 1.206 32.980 31.823 -0.081 0.000 1.056 331 V HN 0.121 nan 8.190 nan 0.000 0.436 332 G N 0.523 109.326 108.800 0.006 0.000 2.698 332 G HA2 0.656 4.618 3.960 0.003 0.000 0.293 332 G HA3 0.656 4.618 3.960 0.003 0.000 0.293 332 G C -2.381 172.631 174.900 0.186 0.000 1.437 332 G CA -0.732 44.413 45.100 0.074 0.000 0.852 332 G HN 1.146 nan 8.290 nan 0.000 0.499 333 L N 0.958 122.286 121.223 0.176 0.000 2.385 333 L HA 0.541 4.882 4.340 0.003 0.000 0.273 333 L C -0.451 176.559 176.870 0.234 0.000 0.990 333 L CA -0.848 54.119 54.840 0.212 0.000 0.821 333 L CB 1.913 44.064 42.059 0.154 0.000 1.279 333 L HN 0.726 nan 8.230 nan 0.000 0.412 334 H N 4.965 124.164 119.070 0.215 0.000 2.761 334 H HA 0.290 4.847 4.556 0.003 0.000 0.284 334 H C 0.429 175.811 175.328 0.089 0.000 1.105 334 H CA -0.082 56.055 56.048 0.148 0.000 1.352 334 H CB 0.965 30.868 29.762 0.236 0.000 1.423 334 H HN 0.732 nan 8.280 nan 0.000 0.464 335 R N 3.021 123.389 120.500 -0.220 0.000 2.115 335 R HA -0.073 4.268 4.340 0.003 0.000 0.230 335 R C 2.199 178.399 176.300 -0.166 0.000 1.111 335 R CA 1.175 57.197 56.100 -0.131 0.000 0.976 335 R CB 0.113 30.354 30.300 -0.098 0.000 0.870 335 R HN 0.600 nan 8.270 nan 0.000 0.445 336 A N 0.975 123.580 122.820 -0.358 0.000 1.933 336 A HA -0.169 4.153 4.320 0.003 0.000 0.218 336 A C 2.151 179.729 177.584 -0.011 0.000 1.175 336 A CA 1.995 53.928 52.037 -0.173 0.000 0.628 336 A CB -0.299 18.597 19.000 -0.172 0.000 0.814 336 A HN 0.424 nan 8.150 nan 0.000 0.444 337 S N -2.953 112.819 115.700 0.121 0.000 2.503 337 S HA 0.400 4.872 4.470 0.003 0.000 0.215 337 S C 1.482 176.140 174.600 0.096 0.000 1.003 337 S CA 1.127 59.432 58.200 0.176 0.000 0.910 337 S CB 0.026 63.404 63.200 0.297 0.000 0.790 337 S HN 1.911 nan 8.310 nan 0.000 0.514 338 G N 1.711 110.565 108.800 0.091 0.000 2.162 338 G HA2 -0.276 3.686 3.960 0.003 0.000 0.260 338 G HA3 -0.276 3.686 3.960 0.003 0.000 0.260 338 G C 0.078 174.992 174.900 0.023 0.000 0.976 338 G CA 0.006 45.135 45.100 0.049 0.000 0.655 338 G HN 0.577 nan 8.290 nan 0.000 0.533 339 R N -0.217 120.319 120.500 0.060 0.000 2.442 339 R HA 0.501 4.843 4.340 0.003 0.000 0.291 339 R C 0.514 176.730 176.300 -0.140 0.000 1.069 339 R CA 0.073 56.109 56.100 -0.106 0.000 1.022 339 R CB 0.666 30.854 30.300 -0.186 0.000 0.976 339 R HN 0.425 nan 8.270 nan 0.000 0.443 340 M N 3.465 122.912 119.600 -0.254 0.000 2.294 340 M HA 0.316 4.798 4.480 0.003 0.000 0.335 340 M C -1.573 174.505 176.300 -0.370 0.000 1.079 340 M CA -0.649 54.551 55.300 -0.167 0.000 0.982 340 M CB 1.067 33.616 32.600 -0.084 0.000 1.651 340 M HN 0.440 nan 8.290 nan 0.000 0.437 341 Y N 3.514 123.770 120.300 -0.072 0.000 2.341 341 Y HA 0.662 5.214 4.550 0.004 0.000 0.337 341 Y C -0.562 175.204 175.900 -0.224 0.000 1.014 341 Y CA -0.695 57.323 58.100 -0.136 0.000 1.111 341 Y CB 1.690 40.042 38.460 -0.179 0.000 1.194 341 Y HN 0.381 nan 8.280 nan 0.000 0.462 342 V N 4.077 123.920 119.914 -0.118 0.000 2.668 342 V HA 0.319 4.441 4.120 0.003 0.000 0.304 342 V C -0.780 175.194 176.094 -0.201 0.000 1.071 342 V CA -1.494 60.672 62.300 -0.222 0.000 0.894 342 V CB 1.598 33.320 31.823 -0.169 0.000 1.008 342 V HN 0.583 nan 8.190 nan 0.000 0.425 343 F N 5.152 125.039 119.950 -0.105 0.000 2.467 343 F HA 0.558 5.087 4.527 0.003 0.000 0.362 343 F C 0.506 176.200 175.800 -0.178 0.000 1.090 343 F CA -0.002 57.942 58.000 -0.094 0.000 1.202 343 F CB 0.887 39.858 39.000 -0.048 0.000 1.113 343 F HN 0.238 nan 8.300 nan 0.000 0.541 344 M N 4.369 123.987 119.600 0.030 0.000 2.572 344 M HA 0.366 4.848 4.480 0.003 0.000 0.299 344 M C -0.600 175.822 176.300 0.205 0.000 1.205 344 M CA -0.641 54.568 55.300 -0.151 0.000 0.876 344 M CB 2.481 34.581 32.600 -0.833 0.000 1.728 344 M HN 0.631 nan 8.290 nan 0.000 0.458 345 H N -0.239 118.880 119.070 0.082 0.000 2.961 345 H HA 0.686 5.244 4.556 0.003 0.000 0.371 345 H C -3.273 171.713 175.328 -0.571 0.000 1.190 345 H CA -1.818 54.156 56.048 -0.122 0.000 1.138 345 H CB 1.841 31.582 29.762 -0.034 0.000 1.816 345 H HN 0.280 nan 8.280 nan 0.000 0.551 346 P HA 0.074 nan 4.420 nan 0.000 0.279 346 P C -0.478 176.576 177.300 -0.409 0.000 1.276 346 P CA -0.079 62.310 63.100 -1.186 0.000 0.801 346 P CB 0.796 31.744 31.700 -1.253 0.000 1.127 347 D N -2.564 117.647 120.400 -0.315 0.000 2.772 347 D HA -0.125 4.517 4.640 0.003 0.000 0.233 347 D C 0.714 176.977 176.300 -0.061 0.000 1.143 347 D CA 1.275 55.204 54.000 -0.118 0.000 0.700 347 D CB -1.999 38.763 40.800 -0.064 0.000 1.076 347 D HN 0.647 nan 8.370 nan 0.000 0.430 348 G N 0.437 109.174 108.800 -0.104 0.000 2.441 348 G HA2 0.379 4.341 3.960 0.003 0.000 0.243 348 G HA3 0.379 4.341 3.960 0.003 0.000 0.243 348 G C 0.473 175.357 174.900 -0.027 0.000 1.281 348 G CA 0.182 45.233 45.100 -0.081 0.000 0.854 348 G HN 0.420 nan 8.290 nan 0.000 0.560 349 K N 0.139 120.517 120.400 -0.037 0.000 2.614 349 K HA 0.468 4.790 4.320 0.003 0.000 0.293 349 K C -1.021 175.584 176.600 0.007 0.000 1.045 349 K CA -1.083 55.213 56.287 0.015 0.000 0.880 349 K CB 0.929 33.432 32.500 0.006 0.000 1.552 349 K HN 0.332 nan 8.250 nan 0.000 0.404 350 E N 0.185 120.421 120.200 0.060 0.000 2.558 350 E HA 0.224 4.575 4.350 0.003 0.000 0.255 350 E C 0.765 177.385 176.600 0.034 0.000 0.968 350 E CA 2.244 58.690 56.400 0.075 0.000 0.939 350 E CB -0.127 29.626 29.700 0.087 0.000 0.921 350 E HN 0.840 nan 8.360 nan 0.000 0.477 351 G N 2.981 111.829 108.800 0.081 0.000 2.179 351 G HA2 -0.273 3.689 3.960 0.003 0.000 0.220 351 G HA3 -0.273 3.689 3.960 0.003 0.000 0.220 351 G C 0.719 175.468 174.900 -0.252 0.000 0.990 351 G CA 0.555 45.664 45.100 0.015 0.000 0.646 351 G HN 0.903 nan 8.290 nan 0.000 0.517 352 T N -1.624 112.697 114.554 -0.388 0.000 3.134 352 T HA 0.232 4.584 4.350 0.003 0.000 0.260 352 T C 1.779 176.154 174.700 -0.542 0.000 1.027 352 T CA 0.878 62.358 62.100 -1.032 0.000 0.913 352 T CB -0.483 67.645 68.868 -1.233 0.000 1.046 352 T HN 0.726 nan 8.240 nan 0.000 0.553 353 H N 1.300 120.163 119.070 -0.346 0.000 2.545 353 H HA 0.205 4.763 4.556 0.003 0.000 0.282 353 H C 0.879 176.165 175.328 -0.070 0.000 1.020 353 H CA 0.492 56.382 56.048 -0.264 0.000 1.243 353 H CB -0.134 29.056 29.762 -0.954 0.000 1.377 353 H HN 0.413 nan 8.280 nan 0.000 0.581 354 K N 0.262 120.454 120.400 -0.347 0.000 2.455 354 K HA 0.158 4.479 4.320 0.003 0.000 0.206 354 K C -0.637 175.960 176.600 -0.005 0.000 1.027 354 K CA -0.539 55.587 56.287 -0.267 0.000 1.113 354 K CB 0.522 32.752 32.500 -0.451 0.000 0.850 354 K HN -0.067 nan 8.250 nan 0.000 0.503 355 F N 2.536 122.288 119.950 -0.329 0.000 2.518 355 F HA 0.136 4.665 4.527 0.003 0.000 0.359 355 F C -1.763 173.861 175.800 -0.293 0.000 1.118 355 F CA -2.886 54.869 58.000 -0.409 0.000 1.287 355 F CB -0.100 38.384 39.000 -0.859 0.000 1.132 355 F HN -0.082 nan 8.300 nan 0.000 0.587 356 P HA 0.093 nan 4.420 nan 0.000 0.268 356 P C -1.034 176.209 177.300 -0.095 0.000 1.208 356 P CA -0.229 62.781 63.100 -0.150 0.000 0.777 356 P CB 0.394 31.986 31.700 -0.180 0.000 0.875 357 A N 2.577 125.303 122.820 -0.157 0.000 2.492 357 A HA 0.384 4.706 4.320 0.003 0.000 0.254 357 A C 1.493 179.118 177.584 0.069 0.000 1.091 357 A CA 0.402 52.433 52.037 -0.009 0.000 0.768 357 A CB -0.374 18.551 19.000 -0.125 0.000 1.028 357 A HN 0.591 nan 8.150 nan 0.000 0.498 358 A N 2.620 125.555 122.820 0.191 0.000 1.930 358 A HA 0.164 4.486 4.320 0.003 0.000 0.215 358 A C 0.837 178.613 177.584 0.320 0.000 1.176 358 A CA 1.189 53.369 52.037 0.238 0.000 0.632 358 A CB -0.031 19.132 19.000 0.271 0.000 0.819 358 A HN 0.836 nan 8.150 nan 0.000 0.445 359 E N -1.568 118.863 120.200 0.384 0.000 2.408 359 E HA 0.579 4.931 4.350 0.003 0.000 0.275 359 E C -1.588 175.215 176.600 0.338 0.000 0.935 359 E CA -0.712 55.911 56.400 0.372 0.000 0.775 359 E CB 1.981 31.972 29.700 0.484 0.000 1.277 359 E HN 0.261 nan 8.360 nan 0.000 0.455 360 I N 1.536 122.306 120.570 0.333 0.000 2.336 360 I HA 0.302 4.474 4.170 0.003 0.000 0.292 360 I C -0.795 175.554 176.117 0.387 0.000 0.991 360 I CA -0.658 60.818 61.300 0.294 0.000 1.227 360 I CB 0.623 38.731 38.000 0.181 0.000 1.366 360 I HN 0.244 nan 8.210 nan 0.000 0.466 361 W N 5.511 126.793 121.300 -0.030 0.000 2.496 361 W HA 0.516 5.178 4.660 0.003 0.000 0.327 361 W C -0.554 175.870 176.519 -0.158 0.000 1.086 361 W CA -0.987 56.295 57.345 -0.104 0.000 1.222 361 W CB 1.157 30.541 29.460 -0.127 0.000 1.304 361 W HN 0.001 nan 8.180 nan 0.000 0.547 362 V N 5.960 125.865 119.914 -0.015 0.000 2.334 362 V HA 0.381 4.503 4.120 0.003 0.000 0.281 362 V C 0.013 175.987 176.094 -0.200 0.000 1.016 362 V CA -0.857 61.283 62.300 -0.267 0.000 0.832 362 V CB 0.776 32.439 31.823 -0.267 0.000 0.999 362 V HN 0.324 nan 8.190 nan 0.000 0.439 363 M N 3.437 122.918 119.600 -0.199 0.000 2.294 363 M HA 0.448 4.930 4.480 0.003 0.000 0.335 363 M C -0.455 175.781 176.300 -0.106 0.000 1.079 363 M CA -0.735 54.527 55.300 -0.063 0.000 0.982 363 M CB 1.521 34.180 32.600 0.098 0.000 1.651 363 M HN 0.548 nan 8.290 nan 0.000 0.437 364 D N 2.438 122.778 120.400 -0.100 0.000 2.339 364 D HA 0.128 4.770 4.640 0.003 0.000 0.241 364 D C 0.962 177.170 176.300 -0.154 0.000 1.183 364 D CA 0.112 54.038 54.000 -0.123 0.000 0.859 364 D CB 1.149 41.872 40.800 -0.128 0.000 1.067 364 D HN 0.756 nan 8.370 nan 0.000 0.484 365 T N 1.214 115.688 114.554 -0.133 0.000 3.072 365 T HA -0.042 4.310 4.350 0.003 0.000 0.266 365 T C 1.487 176.038 174.700 -0.248 0.000 1.127 365 T CA 0.717 62.712 62.100 -0.176 0.000 1.107 365 T CB 0.206 68.940 68.868 -0.222 0.000 0.910 365 T HN 0.303 nan 8.240 nan 0.000 0.513 366 K N 1.355 121.640 120.400 -0.191 0.000 2.044 366 K HA 0.005 4.327 4.320 0.003 0.000 0.204 366 K C 2.719 179.169 176.600 -0.250 0.000 1.049 366 K CA 1.626 57.806 56.287 -0.178 0.000 0.945 366 K CB -0.279 32.154 32.500 -0.111 0.000 0.724 366 K HN 0.543 nan 8.250 nan 0.000 0.440 367 T N -1.170 113.233 114.554 -0.252 0.000 3.088 367 T HA 0.082 4.433 4.350 0.003 0.000 0.259 367 T C 0.336 174.803 174.700 -0.390 0.000 1.122 367 T CA 0.042 61.987 62.100 -0.257 0.000 1.095 367 T CB -0.198 68.560 68.868 -0.183 0.000 0.930 367 T HN 0.139 nan 8.240 nan 0.000 0.508 368 K N 0.933 120.967 120.400 -0.609 0.000 3.117 368 K HA -0.127 4.194 4.320 0.003 0.000 0.269 368 K C -0.672 175.652 176.600 -0.461 0.000 1.098 368 K CA 0.437 56.058 56.287 -1.110 0.000 0.785 368 K CB -1.251 30.351 32.500 -1.496 0.000 1.242 368 K HN 0.506 nan 8.250 nan 0.000 0.491 369 Q N 0.290 119.951 119.800 -0.231 0.000 2.389 369 Q HA 0.324 4.666 4.340 0.003 0.000 0.277 369 Q C -0.527 175.434 176.000 -0.065 0.000 1.082 369 Q CA -0.883 54.866 55.803 -0.091 0.000 0.810 369 Q CB 2.154 30.821 28.738 -0.119 0.000 1.374 369 Q HN 0.248 nan 8.270 nan 0.000 0.422 370 R N 0.709 121.165 120.500 -0.074 0.000 2.543 370 R HA 0.185 4.527 4.340 0.003 0.000 0.277 370 R C 0.910 177.106 176.300 -0.174 0.000 1.074 370 R CA 0.208 56.222 56.100 -0.143 0.000 1.076 370 R CB 0.522 30.636 30.300 -0.310 0.000 0.993 370 R HN 0.561 nan 8.270 nan 0.000 0.459 371 V N 0.478 120.290 119.914 -0.170 0.000 3.379 371 V HA 0.513 4.635 4.120 0.003 0.000 0.249 371 V C 0.318 176.316 176.094 -0.161 0.000 1.184 371 V CA 0.706 62.915 62.300 -0.153 0.000 1.106 371 V CB 0.138 31.885 31.823 -0.125 0.000 0.826 371 V HN 0.718 nan 8.190 nan 0.000 0.465 372 A N 1.128 123.838 122.820 -0.184 0.000 2.610 372 A HA 0.903 5.224 4.320 0.003 0.000 0.291 372 A C -0.813 176.648 177.584 -0.205 0.000 1.086 372 A CA -0.821 51.115 52.037 -0.167 0.000 0.677 372 A CB 1.543 20.488 19.000 -0.090 0.000 1.278 372 A HN 0.671 nan 8.150 nan 0.000 0.414 373 R N 0.343 120.738 120.500 -0.176 0.000 2.651 373 R HA 0.808 5.150 4.340 0.003 0.000 0.278 373 R C -1.314 174.987 176.300 0.001 0.000 1.010 373 R CA -0.527 55.501 56.100 -0.122 0.000 0.896 373 R CB 1.235 31.312 30.300 -0.372 0.000 1.211 373 R HN 1.217 nan 8.270 nan 0.000 0.456 374 I N -2.119 118.511 120.570 0.100 0.000 3.074 374 I HA 0.618 4.790 4.170 0.003 0.000 0.310 374 I C -2.835 173.385 176.117 0.172 0.000 1.153 374 I CA -3.325 58.045 61.300 0.117 0.000 0.993 374 I CB 2.622 40.688 38.000 0.111 0.000 1.237 374 I HN 0.345 nan 8.210 nan 0.000 0.443 375 P HA 0.125 nan 4.420 nan 0.000 0.266 375 P C 0.589 178.009 177.300 0.201 0.000 1.195 375 P CA 0.140 63.350 63.100 0.183 0.000 0.768 375 P CB 0.785 32.576 31.700 0.153 0.000 0.838 376 G N 2.766 111.681 108.800 0.192 0.000 2.683 376 G HA2 -0.094 3.868 3.960 0.003 0.000 0.213 376 G HA3 -0.094 3.868 3.960 0.003 0.000 0.213 376 G C 0.408 175.366 174.900 0.096 0.000 1.142 376 G CA -0.240 44.962 45.100 0.170 0.000 0.793 376 G HN 0.522 nan 8.290 nan 0.000 0.534 377 R N 0.157 120.711 120.500 0.090 0.000 3.641 377 R HA -0.158 4.184 4.340 0.003 0.000 0.286 377 R C -0.122 176.164 176.300 -0.022 0.000 1.153 377 R CA 0.580 56.711 56.100 0.051 0.000 0.775 377 R CB -1.962 28.394 30.300 0.092 0.000 1.215 377 R HN 0.378 nan 8.270 nan 0.000 0.474 378 D N -2.903 117.464 120.400 -0.054 0.000 2.911 378 D HA -0.214 4.428 4.640 0.003 0.000 0.227 378 D C 0.353 176.529 176.300 -0.206 0.000 1.164 378 D CA 1.676 55.605 54.000 -0.118 0.000 0.782 378 D CB -1.040 39.701 40.800 -0.098 0.000 1.094 378 D HN 0.682 nan 8.370 nan 0.000 0.425 379 A N -0.344 122.287 122.820 -0.314 0.000 2.386 379 A HA 0.497 4.819 4.320 0.003 0.000 0.248 379 A C 1.386 178.498 177.584 -0.787 0.000 1.082 379 A CA -0.027 51.702 52.037 -0.514 0.000 0.789 379 A CB 0.516 19.168 19.000 -0.581 0.000 1.025 379 A HN 0.241 nan 8.150 nan 0.000 0.490 380 L N 0.288 121.217 121.223 -0.490 0.000 2.653 380 L HA 0.202 4.544 4.340 0.003 0.000 0.230 380 L C 0.532 177.477 176.870 0.125 0.000 1.055 380 L CA 0.409 55.134 54.840 -0.192 0.000 0.880 380 L CB 0.411 42.485 42.059 0.025 0.000 1.195 380 L HN 0.603 nan 8.230 nan 0.000 0.492 381 S N 0.288 116.106 115.700 0.197 0.000 2.595 381 S HA 0.809 5.280 4.470 0.003 0.000 0.281 381 S C -0.661 174.202 174.600 0.440 0.000 1.117 381 S CA -0.635 57.786 58.200 0.368 0.000 0.873 381 S CB 2.513 65.800 63.200 0.145 0.000 1.108 381 S HN 0.169 nan 8.310 nan 0.000 0.477 382 M N 0.009 119.789 119.600 0.300 0.000 2.716 382 M HA 0.856 5.338 4.480 0.003 0.000 0.278 382 M C -1.018 175.340 176.300 0.097 0.000 1.281 382 M CA -0.524 54.879 55.300 0.171 0.000 0.814 382 M CB 2.052 34.654 32.600 0.004 0.000 1.719 382 M HN 0.521 nan 8.290 nan 0.000 0.457 383 T N 0.525 115.131 114.554 0.087 0.000 2.840 383 T HA 0.697 5.049 4.350 0.003 0.000 0.317 383 T C -1.999 172.810 174.700 0.182 0.000 1.401 383 T CA -0.645 61.529 62.100 0.125 0.000 1.028 383 T CB 1.717 70.674 68.868 0.147 0.000 1.317 383 T HN 0.623 nan 8.240 nan 0.000 0.495 384 I N 2.842 123.516 120.570 0.173 0.000 2.509 384 I HA 0.426 4.598 4.170 0.003 0.000 0.293 384 I C -0.494 175.615 176.117 -0.015 0.000 1.020 384 I CA -0.691 60.659 61.300 0.082 0.000 1.088 384 I CB 1.753 39.762 38.000 0.015 0.000 1.267 384 I HN 0.762 nan 8.210 nan 0.000 0.430 385 D N 4.361 124.552 120.400 -0.348 0.000 2.349 385 D HA 0.247 4.889 4.640 0.003 0.000 0.232 385 D C 0.888 177.011 176.300 -0.295 0.000 1.071 385 D CA -0.308 53.303 54.000 -0.649 0.000 0.832 385 D CB 1.401 41.288 40.800 -1.521 0.000 1.086 385 D HN 0.281 nan 8.370 nan 0.000 0.504 386 Q N 2.175 121.866 119.800 -0.182 0.000 2.046 386 Q HA -0.145 4.197 4.340 0.003 0.000 0.200 386 Q C 1.455 177.398 176.000 -0.095 0.000 0.975 386 Q CA 1.391 57.124 55.803 -0.116 0.000 0.836 386 Q CB -0.117 28.552 28.738 -0.114 0.000 0.896 386 Q HN 0.707 nan 8.270 nan 0.000 0.428 387 Q N 0.114 119.849 119.800 -0.109 0.000 2.297 387 Q HA -0.046 4.296 4.340 0.003 0.000 0.204 387 Q C 1.348 177.321 176.000 -0.046 0.000 0.962 387 Q CA 0.730 56.496 55.803 -0.063 0.000 0.879 387 Q CB 0.169 28.879 28.738 -0.047 0.000 0.947 387 Q HN 0.078 nan 8.270 nan 0.000 0.462 388 R N 0.334 120.778 120.500 -0.092 0.000 2.397 388 R HA 0.118 4.460 4.340 0.003 0.000 0.241 388 R C -0.493 175.783 176.300 -0.040 0.000 0.914 388 R CA -0.071 55.998 56.100 -0.052 0.000 1.071 388 R CB 0.318 30.588 30.300 -0.050 0.000 1.116 388 R HN 0.141 nan 8.270 nan 0.000 0.524 389 N N 0.920 119.603 118.700 -0.028 0.000 2.696 389 N HA -0.202 4.540 4.740 0.003 0.000 0.256 389 N C -1.168 174.321 175.510 -0.035 0.000 1.031 389 N CA 0.927 53.999 53.050 0.037 0.000 0.730 389 N CB -1.079 37.452 38.487 0.074 0.000 0.894 389 N HN 0.233 nan 8.380 nan 0.000 0.544 390 L N -0.121 121.039 121.223 -0.106 0.000 2.354 390 L HA 0.653 4.995 4.340 0.003 0.000 0.264 390 L C 0.241 177.092 176.870 -0.031 0.000 1.008 390 L CA -0.638 54.161 54.840 -0.069 0.000 0.819 390 L CB 2.280 44.268 42.059 -0.118 0.000 1.339 390 L HN 0.161 nan 8.230 nan 0.000 0.420 391 M N 3.234 122.858 119.600 0.040 0.000 2.326 391 M HA 0.561 5.042 4.480 0.003 0.000 0.306 391 M C -1.864 174.550 176.300 0.189 0.000 1.054 391 M CA -0.469 54.852 55.300 0.036 0.000 0.922 391 M CB 1.781 34.254 32.600 -0.212 0.000 1.632 391 M HN 0.462 nan 8.290 nan 0.000 0.436 392 L N 3.753 125.079 121.223 0.172 0.000 2.322 392 L HA 0.709 5.051 4.340 0.003 0.000 0.279 392 L C 0.167 177.135 176.870 0.163 0.000 1.036 392 L CA -0.687 54.220 54.840 0.111 0.000 0.807 392 L CB 1.857 43.860 42.059 -0.092 0.000 1.226 392 L HN 0.794 nan 8.230 nan 0.000 0.433 393 T N 0.507 115.198 114.554 0.228 0.000 2.916 393 T HA 0.773 5.125 4.350 0.003 0.000 0.292 393 T C -1.011 173.768 174.700 0.132 0.000 1.055 393 T CA -0.795 61.470 62.100 0.275 0.000 1.009 393 T CB 2.214 71.335 68.868 0.422 0.000 1.118 393 T HN 0.377 nan 8.240 nan 0.000 0.497 394 L N 2.019 123.292 121.223 0.083 0.000 2.505 394 L HA 0.574 4.916 4.340 0.003 0.000 0.266 394 L C -0.602 176.231 176.870 -0.063 0.000 0.954 394 L CA -0.346 54.491 54.840 -0.004 0.000 0.852 394 L CB 2.084 44.139 42.059 -0.007 0.000 1.282 394 L HN 0.879 nan 8.230 nan 0.000 0.403 395 D N 2.013 122.365 120.400 -0.081 0.000 2.363 395 D HA 0.389 5.030 4.640 0.003 0.000 0.214 395 D C 1.119 177.354 176.300 -0.108 0.000 1.093 395 D CA 0.542 54.476 54.000 -0.111 0.000 0.837 395 D CB 0.740 41.481 40.800 -0.097 0.000 0.948 395 D HN 0.958 nan 8.370 nan 0.000 0.507 396 G N -0.788 107.950 108.800 -0.104 0.000 2.307 396 G HA2 -0.184 3.778 3.960 0.003 0.000 0.210 396 G HA3 -0.184 3.778 3.960 0.003 0.000 0.210 396 G C 1.084 175.937 174.900 -0.078 0.000 1.005 396 G CA 0.076 45.109 45.100 -0.112 0.000 0.634 396 G HN 0.766 nan 8.290 nan 0.000 0.496 397 G N -0.172 108.590 108.800 -0.064 0.000 2.599 397 G HA2 0.418 4.380 3.960 0.003 0.000 0.196 397 G HA3 0.418 4.380 3.960 0.003 0.000 0.196 397 G C 0.125 174.994 174.900 -0.052 0.000 1.148 397 G CA 0.713 45.788 45.100 -0.042 0.000 0.809 397 G HN 0.588 nan 8.290 nan 0.000 0.764 398 N N -0.417 118.243 118.700 -0.066 0.000 2.314 398 N HA 0.589 5.331 4.740 0.003 0.000 0.304 398 N C -1.395 174.065 175.510 -0.084 0.000 1.073 398 N CA -0.541 52.460 53.050 -0.082 0.000 0.822 398 N CB 3.287 41.734 38.487 -0.066 0.000 1.280 398 N HN -0.115 nan 8.380 nan 0.000 0.489 399 V N 2.010 121.854 119.914 -0.116 0.000 2.384 399 V HA 0.353 4.475 4.120 0.003 0.000 0.287 399 V C -0.572 175.474 176.094 -0.081 0.000 1.020 399 V CA -0.866 61.374 62.300 -0.100 0.000 0.850 399 V CB 1.054 32.782 31.823 -0.158 0.000 0.987 399 V HN 0.681 nan 8.190 nan 0.000 0.436 400 N N 3.408 122.091 118.700 -0.028 0.000 2.421 400 N HA 0.501 5.243 4.740 0.003 0.000 0.285 400 N C -0.826 174.648 175.510 -0.060 0.000 1.027 400 N CA -0.324 52.683 53.050 -0.073 0.000 0.918 400 N CB 2.492 40.975 38.487 -0.007 0.000 1.152 400 N HN 0.369 nan 8.380 nan 0.000 0.485 401 V N 3.210 123.031 119.914 -0.156 0.000 2.370 401 V HA 0.367 4.489 4.120 0.003 0.000 0.283 401 V C -0.901 175.091 176.094 -0.169 0.000 1.023 401 V CA -0.595 61.670 62.300 -0.059 0.000 0.857 401 V CB 0.053 31.892 31.823 0.028 0.000 0.985 401 V HN 0.497 nan 8.190 nan 0.000 0.443 402 Y N 1.700 122.014 120.300 0.023 0.000 2.393 402 Y HA 0.476 5.028 4.550 0.003 0.000 0.341 402 Y C 0.125 176.021 175.900 -0.007 0.000 0.988 402 Y CA -1.045 57.061 58.100 0.010 0.000 1.078 402 Y CB 1.619 40.073 38.460 -0.010 0.000 1.203 402 Y HN 0.623 nan 8.280 nan 0.000 0.453 403 D N 3.786 124.279 120.400 0.156 0.000 2.316 403 D HA 0.162 4.804 4.640 0.003 0.000 0.245 403 D C 0.198 176.532 176.300 0.057 0.000 1.171 403 D CA -0.179 53.871 54.000 0.083 0.000 0.856 403 D CB 0.653 41.494 40.800 0.068 0.000 1.090 403 D HN 0.610 nan 8.370 nan 0.000 0.476 404 I N 1.041 121.599 120.570 -0.021 0.000 3.816 404 I HA 0.176 4.348 4.170 0.003 0.000 0.334 404 I C 1.074 177.095 176.117 -0.160 0.000 1.551 404 I CA -0.460 60.784 61.300 -0.094 0.000 1.153 404 I CB 0.143 38.005 38.000 -0.230 0.000 1.197 404 I HN 0.178 nan 8.210 nan 0.000 0.439 405 S N -0.450 115.207 115.700 -0.072 0.000 2.474 405 S HA 0.044 4.516 4.470 0.003 0.000 0.235 405 S C 0.915 175.481 174.600 -0.056 0.000 0.997 405 S CA 0.486 58.653 58.200 -0.055 0.000 0.949 405 S CB -0.282 62.920 63.200 0.004 0.000 0.766 405 S HN 0.578 nan 8.310 nan 0.000 0.517 406 Q N 0.259 120.033 119.800 -0.043 0.000 2.416 406 Q HA 0.467 4.809 4.340 0.003 0.000 0.279 406 Q C -2.301 173.683 176.000 -0.026 0.000 1.101 406 Q CA -2.400 53.387 55.803 -0.027 0.000 0.830 406 Q CB 0.889 29.625 28.738 -0.005 0.000 1.402 406 Q HN -0.029 nan 8.270 nan 0.000 0.445 407 P HA -0.156 nan 4.420 nan 0.000 0.216 407 P C -0.184 177.117 177.300 0.002 0.000 1.150 407 P CA 1.228 64.312 63.100 -0.026 0.000 0.843 407 P CB 0.407 32.081 31.700 -0.043 0.000 0.787 408 E N 0.409 120.615 120.200 0.009 0.000 2.152 408 E HA 0.170 4.522 4.350 0.003 0.000 0.285 408 E C -2.284 174.355 176.600 0.064 0.000 1.043 408 E CA -2.824 53.595 56.400 0.031 0.000 0.839 408 E CB 0.438 30.151 29.700 0.022 0.000 1.069 408 E HN 0.037 nan 8.360 nan 0.000 0.399 409 P HA 0.041 nan 4.420 nan 0.000 0.269 409 P C -1.206 176.217 177.300 0.204 0.000 1.209 409 P CA -0.073 63.100 63.100 0.122 0.000 0.776 409 P CB 0.529 32.236 31.700 0.011 0.000 0.876 410 K N 2.843 123.382 120.400 0.231 0.000 2.323 410 K HA 0.422 4.743 4.320 0.003 0.000 0.259 410 K C -1.312 175.381 176.600 0.154 0.000 0.947 410 K CA -0.902 55.492 56.287 0.178 0.000 0.819 410 K CB 0.415 32.970 32.500 0.092 0.000 1.109 410 K HN 0.216 nan 8.250 nan 0.000 0.429 411 L N 6.319 127.562 121.223 0.034 0.000 2.418 411 L HA 0.216 4.558 4.340 0.003 0.000 0.274 411 L C -0.017 176.759 176.870 -0.157 0.000 1.135 411 L CA 0.571 55.234 54.840 -0.295 0.000 0.870 411 L CB 0.164 42.051 42.059 -0.286 0.000 1.154 411 L HN 0.899 nan 8.230 nan 0.000 0.462 412 L N 4.953 126.077 121.223 -0.166 0.000 2.316 412 L HA 0.276 4.618 4.340 0.003 0.000 0.207 412 L C 0.743 177.573 176.870 -0.067 0.000 1.070 412 L CA 0.156 54.958 54.840 -0.064 0.000 0.820 412 L CB -0.239 41.819 42.059 -0.003 0.000 0.992 412 L HN 0.770 nan 8.230 nan 0.000 0.466 413 R N -1.617 118.819 120.500 -0.108 0.000 2.765 413 R HA 0.399 4.741 4.340 0.003 0.000 0.277 413 R C -1.561 174.673 176.300 -0.111 0.000 1.028 413 R CA -0.711 55.340 56.100 -0.082 0.000 0.860 413 R CB 1.087 31.367 30.300 -0.034 0.000 1.270 413 R HN -0.318 nan 8.270 nan 0.000 0.484 414 T N 1.889 116.391 114.554 -0.087 0.000 2.824 414 T HA 0.485 4.837 4.350 0.003 0.000 0.282 414 T C -0.151 174.499 174.700 -0.084 0.000 0.993 414 T CA -0.650 61.396 62.100 -0.091 0.000 0.967 414 T CB 1.030 69.850 68.868 -0.079 0.000 0.960 414 T HN 0.381 nan 8.240 nan 0.000 0.441 415 I N 3.308 123.808 120.570 -0.115 0.000 2.291 415 I HA 0.235 4.406 4.170 0.003 0.000 0.290 415 I C 0.632 176.655 176.117 -0.156 0.000 1.050 415 I CA -0.472 60.732 61.300 -0.161 0.000 1.245 415 I CB 0.598 38.419 38.000 -0.299 0.000 1.405 415 I HN 0.510 nan 8.210 nan 0.000 0.478 416 E N 4.679 124.819 120.200 -0.099 0.000 2.313 416 E HA 0.328 4.680 4.350 0.003 0.000 0.276 416 E C 0.831 177.393 176.600 -0.064 0.000 1.031 416 E CA -0.149 56.208 56.400 -0.072 0.000 0.857 416 E CB 1.200 30.873 29.700 -0.045 0.000 1.040 416 E HN 0.873 nan 8.360 nan 0.000 0.408 417 G N 2.401 111.172 108.800 -0.048 0.000 2.246 417 G HA2 -0.332 3.630 3.960 0.003 0.000 0.273 417 G HA3 -0.332 3.630 3.960 0.003 0.000 0.273 417 G C 0.789 175.706 174.900 0.028 0.000 1.055 417 G CA 0.303 45.397 45.100 -0.010 0.000 0.851 417 G HN 0.634 nan 8.290 nan 0.000 0.500 418 A N -1.371 121.421 122.820 -0.046 0.000 2.066 418 A HA 0.675 4.997 4.320 0.003 0.000 0.218 418 A C 1.523 179.286 177.584 0.298 0.000 1.157 418 A CA 2.106 54.124 52.037 -0.030 0.000 0.670 418 A CB 0.049 18.842 19.000 -0.344 0.000 0.804 418 A HN 2.394 nan 8.150 nan 0.000 0.453 419 A N -1.817 121.110 122.820 0.177 0.000 2.610 419 A HA 0.604 4.926 4.320 0.003 0.000 0.291 419 A C 0.091 177.732 177.584 0.095 0.000 1.086 419 A CA -0.104 52.052 52.037 0.198 0.000 0.677 419 A CB 0.244 19.297 19.000 0.088 0.000 1.278 419 A HN 0.086 nan 8.150 nan 0.000 0.414 420 E N -0.176 120.075 120.200 0.085 0.000 2.140 420 E HA 0.314 4.666 4.350 0.003 0.000 0.191 420 E C 0.537 177.138 176.600 0.001 0.000 0.973 420 E CA 1.022 57.447 56.400 0.043 0.000 0.829 420 E CB 0.345 30.084 29.700 0.063 0.000 0.781 420 E HN 0.864 nan 8.360 nan 0.000 0.466 421 A N 1.245 124.054 122.820 -0.018 0.000 3.158 421 A HA 0.296 4.618 4.320 0.003 0.000 0.302 421 A C -0.794 176.727 177.584 -0.104 0.000 1.162 421 A CA -0.425 51.574 52.037 -0.063 0.000 0.824 421 A CB 1.036 20.019 19.000 -0.029 0.000 1.322 421 A HN -0.001 nan 8.150 nan 0.000 0.510 422 S N 1.007 116.639 115.700 -0.113 0.000 2.472 422 S HA 0.698 5.170 4.470 0.003 0.000 0.303 422 S C 0.211 174.703 174.600 -0.179 0.000 1.099 422 S CA -0.487 57.632 58.200 -0.135 0.000 1.077 422 S CB 0.700 63.848 63.200 -0.086 0.000 1.031 422 S HN 0.570 nan 8.310 nan 0.000 0.487 423 L N 3.833 124.919 121.223 -0.228 0.000 3.014 423 L HA 0.467 4.808 4.340 0.003 0.000 0.263 423 L C 0.331 177.109 176.870 -0.154 0.000 1.207 423 L CA 0.009 54.693 54.840 -0.259 0.000 1.017 423 L CB 0.266 42.025 42.059 -0.501 0.000 1.360 423 L HN 0.616 nan 8.230 nan 0.000 0.560 424 Q N 0.929 120.666 119.800 -0.105 0.000 2.280 424 Q HA 0.436 4.778 4.340 0.003 0.000 0.259 424 Q C -2.032 173.954 176.000 -0.023 0.000 0.964 424 Q CA -0.154 55.621 55.803 -0.046 0.000 0.844 424 Q CB 3.518 32.226 28.738 -0.051 0.000 1.334 424 Q HN -0.058 nan 8.270 nan 0.000 0.423 425 V N 3.689 123.601 119.914 -0.004 0.000 2.823 425 V HA 0.647 4.769 4.120 0.003 0.000 0.312 425 V C -1.640 174.452 176.094 -0.003 0.000 1.072 425 V CA -0.120 62.168 62.300 -0.019 0.000 0.937 425 V CB 2.342 34.125 31.823 -0.068 0.000 1.013 425 V HN 0.908 nan 8.190 nan 0.000 0.430 426 Q N 4.205 124.014 119.800 0.014 0.000 2.345 426 Q HA 0.496 4.838 4.340 0.003 0.000 0.275 426 Q C -1.723 174.333 176.000 0.093 0.000 1.063 426 Q CA -0.463 55.386 55.803 0.078 0.000 0.819 426 Q CB 2.973 31.778 28.738 0.113 0.000 1.356 426 Q HN 0.699 nan 8.270 nan 0.000 0.418 427 F N 0.879 120.916 119.950 0.144 0.000 2.389 427 F HA 0.124 4.654 4.527 0.004 0.000 0.337 427 F C 1.037 176.997 175.800 0.267 0.000 1.112 427 F CA -0.246 57.868 58.000 0.190 0.000 1.192 427 F CB 0.599 39.654 39.000 0.092 0.000 1.185 427 F HN 0.448 nan 8.300 nan 0.000 0.552 428 H N 3.682 123.064 119.070 0.521 0.000 3.034 428 H HA 0.069 4.627 4.556 0.003 0.000 0.324 428 H C -2.198 173.275 175.328 0.242 0.000 1.015 428 H CA -1.290 54.995 56.048 0.396 0.000 1.429 428 H CB 0.784 30.781 29.762 0.392 0.000 1.429 428 H HN 0.222 nan 8.280 nan 0.000 0.585 429 P HA -0.086 nan 4.420 nan 0.000 0.266 429 P C 0.632 178.068 177.300 0.227 0.000 1.195 429 P CA 0.224 63.419 63.100 0.159 0.000 0.768 429 P CB 0.703 32.430 31.700 0.045 0.000 0.838 430 V N -0.055 119.937 119.914 0.130 0.000 3.562 430 V HA 0.277 4.398 4.120 0.003 0.000 0.270 430 V C 1.815 177.943 176.094 0.057 0.000 1.418 430 V CA 1.209 63.569 62.300 0.099 0.000 1.033 430 V CB -0.606 31.263 31.823 0.077 0.000 0.820 430 V HN 0.521 nan 8.190 nan 0.000 0.441 431 G N 1.076 109.900 108.800 0.041 0.000 2.498 431 G HA2 0.320 4.282 3.960 0.003 0.000 0.219 431 G HA3 0.320 4.282 3.960 0.003 0.000 0.219 431 G C 1.123 176.040 174.900 0.027 0.000 1.119 431 G CA 0.874 45.989 45.100 0.025 0.000 0.766 431 G HN 1.548 nan 8.290 nan 0.000 0.552 432 G N 0.000 108.821 108.800 0.035 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 45.118 45.100 0.030 0.000 0.502 432 G HN 0.000 nan 8.290 nan 0.000 0.925