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 2hxc_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 SKQMFSVADD 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 0.009 0.000 0.812 75 V N 1.981 121.908 119.914 0.021 0.000 2.588 75 V HA 0.328 4.450 4.120 0.003 0.000 0.304 75 V C -0.671 175.446 176.094 0.038 0.000 1.042 75 V CA -0.858 61.458 62.300 0.026 0.000 0.877 75 V CB 1.644 33.482 31.823 0.026 0.000 0.996 75 V HN 0.559 nan 8.190 nan 0.000 0.425 76 L N 5.475 126.721 121.223 0.038 0.000 2.410 76 L HA 0.585 4.927 4.340 0.003 0.000 0.273 76 L C 0.515 177.429 176.870 0.072 0.000 1.152 76 L CA 0.978 55.850 54.840 0.053 0.000 0.855 76 L CB 0.976 43.060 42.059 0.042 0.000 1.129 76 L HN 0.975 nan 8.230 nan 0.000 0.463 77 T N 1.857 116.487 114.554 0.126 0.000 2.907 77 T HA 0.905 5.257 4.350 0.003 0.000 0.292 77 T C 0.007 174.814 174.700 0.179 0.000 1.043 77 T CA -0.260 61.924 62.100 0.140 0.000 1.003 77 T CB 1.625 70.603 68.868 0.184 0.000 1.084 77 T HN 0.790 nan 8.240 nan 0.000 0.483 78 G N -1.088 107.731 108.800 0.031 0.000 3.075 78 G HA2 0.614 4.576 3.960 0.003 0.000 0.253 78 G HA3 0.614 4.576 3.960 0.003 0.000 0.253 78 G C 0.787 175.537 174.900 -0.251 0.000 1.353 78 G CA -0.571 44.532 45.100 0.005 0.000 1.051 78 G HN 1.953 nan 8.290 nan 0.000 0.553 79 G N -1.540 107.176 108.800 -0.140 0.000 2.143 79 G HA2 -0.223 3.739 3.960 0.003 0.000 0.249 79 G HA3 -0.223 3.739 3.960 0.003 0.000 0.249 79 G C 0.366 175.147 174.900 -0.198 0.000 0.981 79 G CA 0.502 45.504 45.100 -0.163 0.000 0.665 79 G HN 0.792 nan 8.290 nan 0.000 0.528 80 H N 0.398 119.490 119.070 0.037 0.000 2.547 80 H HA 0.560 5.117 4.556 0.001 0.000 0.362 80 H C 0.443 175.793 175.328 0.038 0.000 1.181 80 H CA 0.588 56.655 56.048 0.032 0.000 1.376 80 H CB 1.365 31.143 29.762 0.027 0.000 1.488 80 H HN 0.218 nan 8.280 nan 0.000 0.583 81 S N 0.448 116.247 115.700 0.165 0.000 2.687 81 S HA 0.195 4.667 4.470 0.003 0.000 0.283 81 S C 0.181 174.831 174.600 0.083 0.000 1.170 81 S CA -0.897 57.365 58.200 0.103 0.000 1.008 81 S CB 1.626 64.869 63.200 0.072 0.000 1.026 81 S HN 0.297 nan 8.310 nan 0.000 0.541 82 V N 3.028 122.977 119.914 0.058 0.000 2.720 82 V HA -0.027 4.095 4.120 0.003 0.000 0.307 82 V C 1.598 177.694 176.094 0.002 0.000 1.071 82 V CA 0.762 63.074 62.300 0.020 0.000 1.199 82 V CB 0.886 32.716 31.823 0.012 0.000 0.900 82 V HN 1.129 nan 8.190 nan 0.000 0.494 83 S N 2.922 118.611 115.700 -0.018 0.000 2.489 83 S HA 0.239 4.711 4.470 0.003 0.000 0.228 83 S C 0.686 175.266 174.600 -0.033 0.000 0.995 83 S CA 0.347 58.533 58.200 -0.024 0.000 0.934 83 S CB 0.091 63.271 63.200 -0.034 0.000 0.771 83 S HN 1.081 nan 8.310 nan 0.000 0.522 84 A N 2.442 125.235 122.820 -0.046 0.000 2.337 84 A HA 0.790 5.112 4.320 0.003 0.000 0.331 84 A C -2.744 174.805 177.584 -0.058 0.000 1.137 84 A CA -2.304 49.698 52.037 -0.057 0.000 0.807 84 A CB 0.670 19.625 19.000 -0.075 0.000 1.250 84 A HN 0.274 nan 8.150 nan 0.000 0.468 85 P HA 0.090 nan 4.420 nan 0.000 0.272 85 P C 0.221 177.462 177.300 -0.099 0.000 1.223 85 P CA 0.029 63.090 63.100 -0.066 0.000 0.784 85 P CB 0.600 32.271 31.700 -0.049 0.000 0.923 86 Q N 0.924 120.624 119.800 -0.167 0.000 2.152 86 Q HA -0.231 4.111 4.340 0.003 0.000 0.206 86 Q C 1.886 177.775 176.000 -0.186 0.000 0.985 86 Q CA 1.969 57.536 55.803 -0.393 0.000 0.863 86 Q CB -0.164 28.215 28.738 -0.597 0.000 0.904 86 Q HN 0.655 nan 8.270 nan 0.000 0.422 87 E N 0.086 120.259 120.200 -0.046 0.000 2.333 87 E HA -0.168 4.184 4.350 0.003 0.000 0.198 87 E C 0.839 177.554 176.600 0.191 0.000 1.007 87 E CA 0.937 57.391 56.400 0.091 0.000 0.845 87 E CB -0.077 29.663 29.700 0.067 0.000 0.766 87 E HN 0.281 nan 8.360 nan 0.000 0.507 88 N N 0.567 119.305 118.700 0.064 0.000 2.353 88 N HA 0.066 4.807 4.740 0.003 0.000 0.185 88 N C -0.198 175.383 175.510 0.119 0.000 1.098 88 N CA 0.184 53.208 53.050 -0.044 0.000 0.872 88 N CB 0.293 38.670 38.487 -0.184 0.000 0.970 88 N HN 0.133 nan 8.380 nan 0.000 0.467 89 R N 0.755 121.363 120.500 0.180 0.000 2.404 89 R HA 0.504 4.845 4.340 0.003 0.000 0.291 89 R C 0.147 176.517 176.300 0.116 0.000 1.025 89 R CA -0.441 55.703 56.100 0.074 0.000 0.991 89 R CB 1.430 31.753 30.300 0.039 0.000 1.053 89 R HN 0.128 nan 8.270 nan 0.000 0.479 90 I N -1.563 118.909 120.570 -0.163 0.000 3.002 90 I HA 0.519 4.691 4.170 0.003 0.000 0.310 90 I C -1.359 174.408 176.117 -0.583 0.000 1.087 90 I CA -1.303 59.852 61.300 -0.242 0.000 1.017 90 I CB 2.012 39.876 38.000 -0.228 0.000 1.226 90 I HN 0.424 nan 8.210 nan 0.000 0.443 91 Y N 2.981 123.275 120.300 -0.010 0.000 2.332 91 Y HA 0.570 5.122 4.550 0.002 0.000 0.326 91 Y C -0.563 175.329 175.900 -0.012 0.000 0.978 91 Y CA -0.897 57.201 58.100 -0.004 0.000 1.205 91 Y CB 2.084 40.527 38.460 -0.027 0.000 1.131 91 Y HN 0.274 nan 8.280 nan 0.000 0.462 92 V N 5.252 125.225 119.914 0.097 0.000 2.328 92 V HA 0.226 4.348 4.120 0.003 0.000 0.278 92 V C -0.019 176.077 176.094 0.003 0.000 1.021 92 V CA -0.710 61.626 62.300 0.060 0.000 0.838 92 V CB 1.052 32.945 31.823 0.116 0.000 0.999 92 V HN 0.699 nan 8.190 nan 0.000 0.447 93 M N 4.899 124.477 119.600 -0.037 0.000 2.264 93 M HA 0.314 4.796 4.480 0.003 0.000 0.340 93 M C -0.342 175.870 176.300 -0.147 0.000 1.420 93 M CA -0.137 55.103 55.300 -0.099 0.000 1.254 93 M CB 0.007 32.547 32.600 -0.101 0.000 1.575 93 M HN 0.562 nan 8.290 nan 0.000 0.452 94 D N 2.312 122.586 120.400 -0.209 0.000 2.380 94 D HA 0.171 4.813 4.640 0.003 0.000 0.230 94 D C 0.860 177.067 176.300 -0.155 0.000 1.154 94 D CA 0.155 54.041 54.000 -0.190 0.000 0.859 94 D CB 1.042 41.669 40.800 -0.290 0.000 1.045 94 D HN 0.743 nan 8.370 nan 0.000 0.495 95 S N 2.229 117.854 115.700 -0.124 0.000 2.423 95 S HA -0.129 4.343 4.470 0.003 0.000 0.231 95 S C 1.117 175.691 174.600 -0.044 0.000 1.014 95 S CA 0.464 58.605 58.200 -0.098 0.000 0.965 95 S CB -0.445 62.713 63.200 -0.070 0.000 0.785 95 S HN 0.513 nan 8.310 nan 0.000 0.495 96 V N 1.613 121.521 119.914 -0.010 0.000 5.691 96 V HA -0.240 3.882 4.120 0.003 0.000 0.288 96 V C 0.807 176.927 176.094 0.043 0.000 0.615 96 V CA 1.003 63.324 62.300 0.036 0.000 0.619 96 V CB -3.006 28.846 31.823 0.048 0.000 0.296 96 V HN 0.612 nan 8.190 nan 0.000 0.834 97 F N 0.586 120.479 119.950 -0.095 0.000 2.192 97 F HA -0.199 4.330 4.527 0.003 0.000 0.301 97 F C 2.092 177.820 175.800 -0.120 0.000 1.079 97 F CA 2.429 60.365 58.000 -0.106 0.000 1.303 97 F CB 0.077 39.012 39.000 -0.108 0.000 1.024 97 F HN 0.338 nan 8.300 nan 0.000 0.494 98 M N -1.111 118.438 119.600 -0.085 0.000 2.374 98 M HA -0.125 4.357 4.480 0.003 0.000 0.264 98 M C 0.110 175.967 176.300 -0.739 0.000 1.067 98 M CA 1.445 56.532 55.300 -0.354 0.000 1.103 98 M CB -0.838 31.583 32.600 -0.299 0.000 1.402 98 M HN 0.118 nan 8.290 nan 0.000 0.444 99 H N -0.414 118.621 119.070 -0.058 0.000 2.597 99 H HA 0.187 4.746 4.556 0.006 0.000 0.225 99 H C 0.612 175.914 175.328 -0.043 0.000 1.422 99 H CA -0.400 55.623 56.048 -0.041 0.000 1.335 99 H CB 0.304 30.061 29.762 -0.009 0.000 1.783 99 H HN 0.095 nan 8.280 nan 0.000 0.513 100 L N 2.012 123.204 121.223 -0.050 0.000 2.456 100 L HA -0.075 4.267 4.340 0.003 0.000 0.224 100 L C 2.222 179.103 176.870 0.019 0.000 1.148 100 L CA 1.661 56.436 54.840 -0.107 0.000 0.825 100 L CB -0.323 41.558 42.059 -0.296 0.000 0.937 100 L HN 0.420 nan 8.230 nan 0.000 0.450 101 T N -4.189 110.481 114.554 0.193 0.000 3.113 101 T HA -0.089 4.263 4.350 0.003 0.000 0.263 101 T C 1.205 175.977 174.700 0.120 0.000 1.143 101 T CA 0.778 63.022 62.100 0.240 0.000 1.090 101 T CB -0.288 68.702 68.868 0.203 0.000 0.922 101 T HN 0.497 nan 8.240 nan 0.000 0.521 102 E N 1.918 122.166 120.200 0.081 0.000 3.167 102 E HA 0.227 4.579 4.350 0.003 0.000 0.210 102 E C -0.129 176.484 176.600 0.021 0.000 1.004 102 E CA -0.384 56.050 56.400 0.057 0.000 1.256 102 E CB 0.452 30.190 29.700 0.063 0.000 1.193 102 E HN 0.636 nan 8.360 nan 0.000 0.448 103 S N 1.222 116.907 115.700 -0.025 0.000 2.576 103 S HA 0.289 4.761 4.470 0.003 0.000 0.272 103 S C 0.224 174.775 174.600 -0.082 0.000 1.352 103 S CA -0.483 57.671 58.200 -0.076 0.000 1.021 103 S CB 1.161 64.284 63.200 -0.130 0.000 0.887 103 S HN 0.396 nan 8.310 nan 0.000 0.542 104 R N -0.458 119.960 120.500 -0.137 0.000 2.728 104 R HA 0.498 4.840 4.340 0.003 0.000 0.274 104 R C -2.274 173.886 176.300 -0.234 0.000 1.030 104 R CA -0.898 55.111 56.100 -0.152 0.000 0.876 104 R CB 0.440 30.693 30.300 -0.078 0.000 1.259 104 R HN 0.500 nan 8.270 nan 0.000 0.468 105 V N 2.307 122.118 119.914 -0.171 0.000 2.394 105 V HA 0.388 4.510 4.120 0.003 0.000 0.282 105 V C -0.360 175.710 176.094 -0.040 0.000 1.031 105 V CA -0.734 61.497 62.300 -0.115 0.000 0.881 105 V CB 1.093 32.894 31.823 -0.037 0.000 0.982 105 V HN 0.577 nan 8.190 nan 0.000 0.451 106 H N 2.982 122.070 119.070 0.029 0.000 2.467 106 H HA 0.549 5.107 4.556 0.003 0.000 0.326 106 H C -0.454 174.755 175.328 -0.198 0.000 1.094 106 H CA -0.685 55.332 56.048 -0.052 0.000 1.253 106 H CB 1.915 31.805 29.762 0.214 0.000 1.439 106 H HN 0.398 nan 8.280 nan 0.000 0.479 107 V N 5.189 124.853 119.914 -0.416 0.000 2.394 107 V HA 0.249 4.371 4.120 0.003 0.000 0.282 107 V C -0.533 175.164 176.094 -0.661 0.000 1.031 107 V CA -0.596 61.393 62.300 -0.519 0.000 0.881 107 V CB 0.285 31.841 31.823 -0.445 0.000 0.982 107 V HN 0.605 nan 8.190 nan 0.000 0.451 108 Y N 1.342 121.415 120.300 -0.379 0.000 2.570 108 Y HA 0.455 5.008 4.550 0.004 0.000 0.345 108 Y C 0.102 175.895 175.900 -0.178 0.000 1.014 108 Y CA -0.912 57.048 58.100 -0.233 0.000 1.063 108 Y CB 1.817 40.204 38.460 -0.121 0.000 1.272 108 Y HN 0.552 nan 8.280 nan 0.000 0.477 109 D N 1.349 121.785 120.400 0.060 0.000 2.347 109 D HA 0.017 4.659 4.640 0.003 0.000 0.235 109 D C 0.316 176.628 176.300 0.019 0.000 1.149 109 D CA -0.263 53.727 54.000 -0.018 0.000 0.850 109 D CB 0.667 41.427 40.800 -0.067 0.000 1.061 109 D HN 0.620 nan 8.370 nan 0.000 0.487 110 Y N 1.873 122.189 120.300 0.028 0.000 2.509 110 Y HA -0.077 4.475 4.550 0.003 0.000 0.293 110 Y C 1.959 177.876 175.900 0.029 0.000 1.133 110 Y CA 1.289 59.399 58.100 0.016 0.000 1.283 110 Y CB -0.739 37.738 38.460 0.030 0.000 1.001 110 Y HN 0.292 nan 8.280 nan 0.000 0.555 111 T N -1.563 112.719 114.554 -0.453 0.000 3.023 111 T HA -0.073 4.279 4.350 0.003 0.000 0.266 111 T C 1.038 175.681 174.700 -0.094 0.000 1.093 111 T CA 1.115 63.041 62.100 -0.290 0.000 1.129 111 T CB -0.449 68.200 68.868 -0.365 0.000 0.899 111 T HN 0.630 nan 8.240 nan 0.000 0.491 112 N N -0.432 118.229 118.700 -0.065 0.000 2.036 112 N HA 0.236 4.977 4.740 0.003 0.000 0.228 112 N C 1.303 176.824 175.510 0.018 0.000 1.368 112 N CA 0.371 53.408 53.050 -0.021 0.000 0.846 112 N CB -0.044 38.425 38.487 -0.031 0.000 1.145 112 N HN 0.520 nan 8.380 nan 0.000 0.502 113 G N 0.842 109.670 108.800 0.047 0.000 2.148 113 G HA2 -0.366 3.596 3.960 0.003 0.000 0.254 113 G HA3 -0.366 3.596 3.960 0.003 0.000 0.254 113 G C -0.181 174.865 174.900 0.243 0.000 0.981 113 G CA 0.534 45.698 45.100 0.106 0.000 0.670 113 G HN 0.683 nan 8.290 nan 0.000 0.528 114 K N -0.078 120.421 120.400 0.166 0.000 2.298 114 K HA 0.480 4.802 4.320 0.003 0.000 0.280 114 K C -0.041 176.618 176.600 0.099 0.000 1.032 114 K CA -0.880 55.485 56.287 0.130 0.000 0.958 114 K CB 0.159 32.680 32.500 0.035 0.000 0.978 114 K HN 0.080 nan 8.250 nan 0.000 0.472 115 F N 5.888 125.725 119.950 -0.188 0.000 2.472 115 F HA 0.106 4.635 4.527 0.003 0.000 0.364 115 F C 0.402 176.000 175.800 -0.336 0.000 1.090 115 F CA -0.036 57.614 58.000 -0.583 0.000 1.188 115 F CB 0.465 39.148 39.000 -0.528 0.000 1.105 115 F HN 0.533 nan 8.300 nan 0.000 0.536 116 L N 5.085 125.903 121.223 -0.675 0.000 2.515 116 L HA 0.469 4.811 4.340 0.003 0.000 0.223 116 L C 1.037 177.681 176.870 -0.377 0.000 1.079 116 L CA 0.401 55.012 54.840 -0.382 0.000 0.857 116 L CB -0.266 41.610 42.059 -0.305 0.000 1.050 116 L HN 0.853 nan 8.230 nan 0.000 0.476 117 G N 0.382 108.723 108.800 -0.765 0.000 2.343 117 G HA2 0.378 4.340 3.960 0.003 0.000 0.289 117 G HA3 0.378 4.340 3.960 0.003 0.000 0.289 117 G C -1.535 173.107 174.900 -0.430 0.000 1.295 117 G CA -0.310 44.568 45.100 -0.370 0.000 0.869 117 G HN -0.033 nan 8.290 nan 0.000 0.522 118 M N -1.857 117.695 119.600 -0.079 0.000 2.682 118 M HA 0.787 5.269 4.480 0.003 0.000 0.272 118 M C -1.753 174.531 176.300 -0.026 0.000 1.232 118 M CA -1.096 54.209 55.300 0.009 0.000 0.849 118 M CB 2.151 34.904 32.600 0.254 0.000 1.695 118 M HN 0.703 nan 8.290 nan 0.000 0.481 119 V N 1.888 121.725 119.914 -0.128 0.000 2.483 119 V HA 0.590 4.712 4.120 0.003 0.000 0.297 119 V C -2.350 173.568 176.094 -0.293 0.000 1.027 119 V CA -1.320 60.734 62.300 -0.410 0.000 0.855 119 V CB 1.935 33.331 31.823 -0.711 0.000 0.995 119 V HN 0.722 nan 8.190 nan 0.000 0.424 120 P HA 0.226 nan 4.420 nan 0.000 0.276 120 P C 0.205 177.473 177.300 -0.053 0.000 1.230 120 P CA 0.040 63.117 63.100 -0.039 0.000 0.776 120 P CB 1.098 32.856 31.700 0.098 0.000 0.888 121 T N -0.847 113.679 114.554 -0.046 0.000 3.337 121 T HA 0.533 4.885 4.350 0.003 0.000 0.299 121 T C 0.738 175.389 174.700 -0.081 0.000 0.998 121 T CA 0.287 62.350 62.100 -0.060 0.000 0.948 121 T CB -0.429 68.378 68.868 -0.102 0.000 1.170 121 T HN 0.603 nan 8.240 nan 0.000 0.508 122 A N 1.908 124.705 122.820 -0.039 0.000 5.584 122 A HA -0.173 4.148 4.320 0.003 0.000 0.303 122 A C -0.019 177.560 177.584 -0.008 0.000 1.923 122 A CA 0.798 52.805 52.037 -0.050 0.000 0.717 122 A CB -1.759 17.065 19.000 -0.294 0.000 1.281 122 A HN 1.104 nan 8.150 nan 0.000 0.379 123 F N 2.410 122.273 119.950 -0.145 0.000 2.471 123 F HA 0.474 5.002 4.527 0.002 0.000 0.365 123 F C 1.012 176.779 175.800 -0.055 0.000 1.095 123 F CA 0.593 58.548 58.000 -0.074 0.000 1.174 123 F CB -0.258 38.718 39.000 -0.040 0.000 1.105 123 F HN 1.007 nan 8.300 nan 0.000 0.535 124 N N 3.600 121.935 118.700 -0.608 0.000 2.696 124 N HA -0.182 4.559 4.740 0.003 0.000 0.256 124 N C -0.165 175.244 175.510 -0.169 0.000 1.031 124 N CA 0.747 53.504 53.050 -0.488 0.000 0.730 124 N CB -0.969 37.082 38.487 -0.726 0.000 0.894 124 N HN 0.981 nan 8.380 nan 0.000 0.544 125 G N 0.550 109.261 108.800 -0.147 0.000 2.544 125 G HA2 0.302 4.264 3.960 0.003 0.000 0.242 125 G HA3 0.302 4.264 3.960 0.003 0.000 0.242 125 G C -0.456 174.397 174.900 -0.078 0.000 1.247 125 G CA -0.284 44.769 45.100 -0.078 0.000 0.840 125 G HN 0.597 nan 8.290 nan 0.000 0.578 126 H N -1.100 117.848 119.070 -0.204 0.000 2.731 126 H HA 0.640 5.198 4.556 0.003 0.000 0.368 126 H C -0.965 174.330 175.328 -0.055 0.000 1.168 126 H CA -0.646 55.310 56.048 -0.152 0.000 1.181 126 H CB 2.607 32.212 29.762 -0.263 0.000 1.743 126 H HN 0.410 nan 8.280 nan 0.000 0.547 127 V N 1.874 121.952 119.914 0.274 0.000 3.012 127 V HA 0.318 4.439 4.120 0.003 0.000 0.307 127 V C -1.591 174.688 176.094 0.309 0.000 1.166 127 V CA -0.419 62.055 62.300 0.290 0.000 0.974 127 V CB 2.437 34.298 31.823 0.064 0.000 1.040 127 V HN 0.993 nan 8.190 nan 0.000 0.428 128 Q N 3.691 123.601 119.800 0.183 0.000 2.534 128 Q HA 0.790 5.132 4.340 0.003 0.000 0.290 128 Q C -2.136 173.716 176.000 -0.246 0.000 0.991 128 Q CA -0.934 54.836 55.803 -0.054 0.000 0.783 128 Q CB 2.401 31.067 28.738 -0.120 0.000 1.470 128 Q HN 0.484 nan 8.270 nan 0.000 0.406 129 V N 1.696 121.387 119.914 -0.372 0.000 2.532 129 V HA 0.407 4.529 4.120 0.003 0.000 0.295 129 V C 0.223 176.036 176.094 -0.469 0.000 1.041 129 V CA -0.476 61.491 62.300 -0.554 0.000 0.926 129 V CB 1.519 32.908 31.823 -0.723 0.000 0.992 129 V HN 0.915 nan 8.190 nan 0.000 0.457 130 S N 3.194 118.518 115.700 -0.627 0.000 2.558 130 S HA 0.044 4.516 4.470 0.003 0.000 0.288 130 S C 0.944 175.435 174.600 -0.183 0.000 1.318 130 S CA -0.276 57.685 58.200 -0.399 0.000 1.056 130 S CB 0.256 63.214 63.200 -0.404 0.000 0.853 130 S HN 0.691 nan 8.310 nan 0.000 0.505 131 N N 2.158 120.818 118.700 -0.068 0.000 2.289 131 N HA -0.120 4.622 4.740 0.003 0.000 0.184 131 N C 1.084 176.586 175.510 -0.013 0.000 1.016 131 N CA 1.524 54.556 53.050 -0.031 0.000 0.872 131 N CB -0.535 37.953 38.487 0.001 0.000 0.973 131 N HN 0.941 nan 8.380 nan 0.000 0.433 132 D N -1.037 119.355 120.400 -0.013 0.000 2.349 132 D HA 0.077 4.719 4.640 0.003 0.000 0.224 132 D C 1.236 177.555 176.300 0.031 0.000 1.029 132 D CA 0.696 54.702 54.000 0.010 0.000 0.879 132 D CB -0.458 40.347 40.800 0.010 0.000 0.906 132 D HN 0.213 nan 8.370 nan 0.000 0.528 133 G N 0.622 109.428 108.800 0.009 0.000 2.184 133 G HA2 -0.402 3.560 3.960 0.003 0.000 0.264 133 G HA3 -0.402 3.560 3.960 0.003 0.000 0.264 133 G C 1.123 176.117 174.900 0.157 0.000 0.975 133 G CA 0.616 45.793 45.100 0.128 0.000 0.642 133 G HN 0.484 nan 8.290 nan 0.000 0.536 134 K N -0.650 119.766 120.400 0.026 0.000 2.262 134 K HA 0.132 4.454 4.320 0.003 0.000 0.200 134 K C 0.818 177.412 176.600 -0.009 0.000 1.049 134 K CA 0.698 57.004 56.287 0.032 0.000 0.979 134 K CB 0.109 32.619 32.500 0.016 0.000 0.773 134 K HN 0.185 nan 8.250 nan 0.000 0.474 135 K N 0.730 121.050 120.400 -0.133 0.000 2.443 135 K HA 0.438 4.760 4.320 0.003 0.000 0.251 135 K C -0.628 175.734 176.600 -0.396 0.000 0.972 135 K CA -0.593 55.581 56.287 -0.189 0.000 0.833 135 K CB 2.214 34.615 32.500 -0.165 0.000 1.317 135 K HN -0.095 nan 8.250 nan 0.000 0.441 136 I N 2.001 122.433 120.570 -0.230 0.000 2.377 136 I HA 0.343 4.515 4.170 0.003 0.000 0.293 136 I C -0.652 175.429 176.117 -0.060 0.000 0.987 136 I CA -0.899 60.239 61.300 -0.270 0.000 1.185 136 I CB 0.893 38.808 38.000 -0.141 0.000 1.341 136 I HN 0.377 nan 8.210 nan 0.000 0.455 137 Y N 3.547 123.892 120.300 0.074 0.000 2.341 137 Y HA 0.508 5.060 4.550 0.003 0.000 0.337 137 Y C 0.627 176.733 175.900 0.342 0.000 1.014 137 Y CA -0.951 57.283 58.100 0.222 0.000 1.111 137 Y CB 2.024 40.569 38.460 0.142 0.000 1.194 137 Y HN 0.503 nan 8.280 nan 0.000 0.462 138 T N 1.074 115.934 114.554 0.511 0.000 2.924 138 T HA 0.689 5.041 4.350 0.003 0.000 0.291 138 T C -0.820 173.952 174.700 0.120 0.000 1.045 138 T CA -1.003 61.266 62.100 0.281 0.000 1.015 138 T CB 2.167 71.106 68.868 0.118 0.000 1.103 138 T HN 0.714 nan 8.240 nan 0.000 0.496 139 M N 2.110 121.554 119.600 -0.260 0.000 2.263 139 M HA 0.611 5.093 4.480 0.003 0.000 0.295 139 M C -1.209 174.967 176.300 -0.207 0.000 1.028 139 M CA -0.127 54.942 55.300 -0.386 0.000 0.921 139 M CB 1.940 33.920 32.600 -1.034 0.000 1.601 139 M HN 1.042 nan 8.290 nan 0.000 0.440 140 T N 1.613 116.095 114.554 -0.121 0.000 2.739 140 T HA 0.607 4.958 4.350 0.003 0.000 0.303 140 T C -1.555 173.063 174.700 -0.137 0.000 1.389 140 T CA -0.319 61.698 62.100 -0.138 0.000 1.001 140 T CB 2.172 70.912 68.868 -0.214 0.000 1.436 140 T HN 0.690 nan 8.240 nan 0.000 0.500 141 T N 2.107 116.568 114.554 -0.156 0.000 2.824 141 T HA 0.705 5.057 4.350 0.003 0.000 0.282 141 T C -1.571 172.965 174.700 -0.272 0.000 0.993 141 T CA -0.245 61.782 62.100 -0.122 0.000 0.967 141 T CB 0.604 69.501 68.868 0.048 0.000 0.960 141 T HN 0.437 nan 8.240 nan 0.000 0.441 142 Y N 1.340 121.599 120.300 -0.069 0.000 2.549 142 Y HA 0.548 5.099 4.550 0.002 0.000 0.339 142 Y C 0.835 176.582 175.900 -0.256 0.000 1.053 142 Y CA -1.038 57.026 58.100 -0.060 0.000 1.105 142 Y CB 1.562 40.002 38.460 -0.034 0.000 1.258 142 Y HN 0.577 nan 8.280 nan 0.000 0.478 143 H N 0.170 119.328 119.070 0.147 0.000 2.797 143 H HA 0.211 4.768 4.556 0.002 0.000 0.372 143 H C -0.006 175.357 175.328 0.057 0.000 1.168 143 H CA -0.632 55.454 56.048 0.063 0.000 1.163 143 H CB 2.164 31.923 29.762 -0.005 0.000 1.778 143 H HN 0.802 nan 8.280 nan 0.000 0.551 144 E N 0.683 120.969 120.200 0.143 0.000 2.171 144 E HA -0.140 4.212 4.350 0.003 0.000 0.197 144 E C 0.517 177.155 176.600 0.064 0.000 0.997 144 E CA 1.037 57.479 56.400 0.070 0.000 0.810 144 E CB 0.342 30.068 29.700 0.042 0.000 0.738 144 E HN 0.215 nan 8.360 nan 0.000 0.467 145 R N -0.443 120.101 120.500 0.073 0.000 2.668 145 R HA 0.273 4.615 4.340 0.003 0.000 0.435 145 R C 0.692 177.012 176.300 0.033 0.000 1.059 145 R CA -0.115 56.010 56.100 0.041 0.000 1.073 145 R CB 0.139 30.448 30.300 0.015 0.000 1.401 145 R HN 0.191 nan 8.270 nan 0.000 0.590 146 I N -0.646 119.972 120.570 0.080 0.000 4.701 146 I HA -0.472 3.700 4.170 0.003 0.000 0.046 146 I C 1.379 177.437 176.117 -0.097 0.000 0.626 146 I CA 2.531 63.864 61.300 0.055 0.000 0.723 146 I CB -1.420 36.603 38.000 0.039 0.000 0.675 146 I HN 0.253 nan 8.210 nan 0.000 0.157 147 T N 0.298 114.778 114.554 -0.124 0.000 3.086 147 T HA 0.360 4.712 4.350 0.003 0.000 0.250 147 T C 0.373 174.946 174.700 -0.211 0.000 1.074 147 T CA 0.279 62.255 62.100 -0.206 0.000 0.988 147 T CB -0.059 68.732 68.868 -0.128 0.000 0.988 147 T HN 0.747 nan 8.240 nan 0.000 0.530 148 R N -0.795 119.612 120.500 -0.154 0.000 2.766 148 R HA 0.673 5.015 4.340 0.003 0.000 0.270 148 R C -0.109 176.177 176.300 -0.023 0.000 1.035 148 R CA -0.610 55.425 56.100 -0.108 0.000 0.911 148 R CB 0.445 30.709 30.300 -0.061 0.000 1.243 148 R HN 0.368 nan 8.270 nan 0.000 0.460 149 G N 0.895 109.704 108.800 0.015 0.000 2.710 149 G HA2 -0.189 3.773 3.960 0.003 0.000 0.668 149 G HA3 -0.189 3.773 3.960 0.003 0.000 0.668 149 G C -1.210 173.774 174.900 0.139 0.000 1.320 149 G CA -0.202 44.936 45.100 0.064 0.000 0.860 149 G HN 0.804 nan 8.290 nan 0.000 0.538 150 K N 0.035 120.492 120.400 0.096 0.000 2.401 150 K HA 0.336 4.658 4.320 0.003 0.000 0.278 150 K C 0.958 177.592 176.600 0.056 0.000 1.018 150 K CA -0.191 56.142 56.287 0.077 0.000 0.981 150 K CB 0.372 32.889 32.500 0.027 0.000 0.933 150 K HN 0.683 nan 8.250 nan 0.000 0.477 151 R N 1.918 122.407 120.500 -0.019 0.000 2.441 151 R HA 0.146 4.488 4.340 0.003 0.000 0.284 151 R C -1.138 175.063 176.300 -0.164 0.000 1.070 151 R CA -0.194 55.720 56.100 -0.311 0.000 1.047 151 R CB 0.890 31.036 30.300 -0.257 0.000 1.016 151 R HN 0.544 nan 8.270 nan 0.000 0.477 152 S N 3.265 118.870 115.700 -0.158 0.000 2.756 152 S HA 0.207 4.678 4.470 0.003 0.000 0.303 152 S C -1.591 173.016 174.600 0.012 0.000 1.135 152 S CA -0.921 57.262 58.200 -0.029 0.000 1.066 152 S CB 1.418 64.639 63.200 0.035 0.000 1.008 152 S HN 0.565 nan 8.310 nan 0.000 0.482 153 D N 2.616 123.005 120.400 -0.018 0.000 2.210 153 D HA 0.548 5.190 4.640 0.003 0.000 0.249 153 D C 0.017 176.338 176.300 0.034 0.000 1.078 153 D CA -0.141 53.855 54.000 -0.007 0.000 0.875 153 D CB 1.586 42.360 40.800 -0.043 0.000 1.175 153 D HN 0.388 nan 8.370 nan 0.000 0.440 154 V N -0.780 119.177 119.914 0.072 0.000 3.114 154 V HA 0.675 4.797 4.120 0.003 0.000 0.308 154 V C -0.722 175.443 176.094 0.119 0.000 1.168 154 V CA -0.902 61.474 62.300 0.126 0.000 1.015 154 V CB 1.894 33.856 31.823 0.232 0.000 1.050 154 V HN 0.189 nan 8.190 nan 0.000 0.433 155 V N 2.079 122.091 119.914 0.163 0.000 2.483 155 V HA 0.566 4.688 4.120 0.003 0.000 0.295 155 V C -0.058 176.210 176.094 0.290 0.000 1.035 155 V CA -0.273 62.157 62.300 0.216 0.000 0.896 155 V CB 1.520 33.479 31.823 0.226 0.000 0.986 155 V HN 1.047 nan 8.190 nan 0.000 0.447 156 E N 2.753 123.193 120.200 0.401 0.000 2.199 156 E HA 0.565 4.916 4.350 0.003 0.000 0.269 156 E C -1.434 175.486 176.600 0.534 0.000 0.899 156 E CA -0.709 56.001 56.400 0.518 0.000 0.772 156 E CB 2.603 32.792 29.700 0.815 0.000 1.155 156 E HN 0.413 nan 8.360 nan 0.000 0.408 157 V N 2.874 122.975 119.914 0.312 0.000 2.394 157 V HA 0.314 4.436 4.120 0.003 0.000 0.282 157 V C -0.932 175.234 176.094 0.120 0.000 1.031 157 V CA -0.650 61.837 62.300 0.312 0.000 0.881 157 V CB 0.211 32.131 31.823 0.161 0.000 0.982 157 V HN 0.593 nan 8.190 nan 0.000 0.451 158 W N 1.813 123.150 121.300 0.062 0.000 2.761 158 W HA 0.479 5.139 4.660 -0.000 0.000 0.340 158 W C -0.075 176.443 176.519 -0.001 0.000 1.072 158 W CA -0.970 56.396 57.345 0.036 0.000 1.215 158 W CB 1.124 30.644 29.460 0.100 0.000 1.420 158 W HN 0.563 nan 8.180 nan 0.000 0.519 159 D N 1.010 121.521 120.400 0.184 0.000 2.425 159 D HA 0.325 4.967 4.640 0.003 0.000 0.247 159 D C 1.083 177.488 176.300 0.175 0.000 1.147 159 D CA 0.480 54.557 54.000 0.128 0.000 0.879 159 D CB 1.558 42.406 40.800 0.081 0.000 1.179 159 D HN 0.426 nan 8.370 nan 0.000 0.456 160 A N 3.538 126.435 122.820 0.130 0.000 1.969 160 A HA -0.129 4.193 4.320 0.003 0.000 0.218 160 A C 1.599 179.298 177.584 0.192 0.000 1.169 160 A CA 1.203 53.344 52.037 0.174 0.000 0.635 160 A CB -0.113 19.016 19.000 0.214 0.000 0.810 160 A HN 0.652 nan 8.150 nan 0.000 0.445 161 D N -0.893 119.591 120.400 0.139 0.000 2.277 161 D HA 0.021 4.663 4.640 0.003 0.000 0.209 161 D C 1.613 177.977 176.300 0.107 0.000 0.970 161 D CA 0.691 54.756 54.000 0.108 0.000 0.874 161 D CB -0.015 40.828 40.800 0.071 0.000 0.982 161 D HN 0.150 nan 8.370 nan 0.000 0.504 162 K N 0.420 120.889 120.400 0.116 0.000 2.361 162 K HA 0.186 4.508 4.320 0.003 0.000 0.196 162 K C 0.692 177.397 176.600 0.175 0.000 1.039 162 K CA -0.133 56.226 56.287 0.120 0.000 1.001 162 K CB 0.523 33.076 32.500 0.088 0.000 0.795 162 K HN 0.155 nan 8.250 nan 0.000 0.495 163 L N 2.416 123.776 121.223 0.229 0.000 3.660 163 L HA -0.216 4.126 4.340 0.003 0.000 0.440 163 L C -0.293 176.893 176.870 0.527 0.000 1.262 163 L CA 0.746 55.792 54.840 0.344 0.000 0.837 163 L CB -2.310 39.885 42.059 0.226 0.000 1.689 163 L HN 0.219 nan 8.230 nan 0.000 0.890 164 T N -3.198 111.606 114.554 0.416 0.000 2.885 164 T HA 0.589 4.941 4.350 0.003 0.000 0.285 164 T C -0.453 174.123 174.700 -0.206 0.000 1.019 164 T CA -0.783 61.428 62.100 0.186 0.000 1.010 164 T CB 2.328 71.234 68.868 0.063 0.000 1.022 164 T HN 0.144 nan 8.240 nan 0.000 0.466 165 F N 1.626 120.980 119.950 -0.992 0.000 2.495 165 F HA 0.340 4.869 4.527 0.003 0.000 0.365 165 F C 1.026 176.489 175.800 -0.561 0.000 1.090 165 F CA -0.213 56.978 58.000 -1.348 0.000 1.235 165 F CB 0.692 38.967 39.000 -1.208 0.000 1.119 165 F HN 0.839 nan 8.300 nan 0.000 0.562 166 E N 3.007 122.406 120.200 -1.334 0.000 2.357 166 E HA 0.114 4.466 4.350 0.003 0.000 0.202 166 E C -0.454 175.482 176.600 -1.107 0.000 0.855 166 E CA -0.134 55.722 56.400 -0.907 0.000 1.048 166 E CB 0.596 30.035 29.700 -0.435 0.000 1.037 166 E HN 0.480 nan 8.360 nan 0.000 0.499 167 K N 1.208 120.874 120.400 -1.223 0.000 2.543 167 K HA 0.195 4.517 4.320 0.003 0.000 0.255 167 K C -1.833 174.664 176.600 -0.172 0.000 0.934 167 K CA -0.443 55.523 56.287 -0.536 0.000 0.810 167 K CB 2.346 34.706 32.500 -0.233 0.000 1.315 167 K HN -0.096 nan 8.250 nan 0.000 0.433 168 E N 4.923 125.238 120.200 0.192 0.000 2.175 168 E HA 0.364 4.716 4.350 0.003 0.000 0.278 168 E C -1.095 175.597 176.600 0.154 0.000 0.969 168 E CA -0.705 55.872 56.400 0.294 0.000 0.796 168 E CB 1.000 30.892 29.700 0.320 0.000 1.104 168 E HN 0.499 nan 8.360 nan 0.000 0.395 169 I N 3.442 124.102 120.570 0.151 0.000 2.382 169 I HA 0.178 4.349 4.170 0.003 0.000 0.286 169 I C -0.314 175.870 176.117 0.111 0.000 1.002 169 I CA -0.709 60.659 61.300 0.114 0.000 1.135 169 I CB 1.936 40.001 38.000 0.107 0.000 1.288 169 I HN 0.419 nan 8.210 nan 0.000 0.448 170 S N 7.121 122.869 115.700 0.080 0.000 2.531 170 S HA 0.458 4.930 4.470 0.003 0.000 0.279 170 S C -0.101 174.493 174.600 -0.009 0.000 1.305 170 S CA -0.371 57.851 58.200 0.038 0.000 1.058 170 S CB 0.414 63.625 63.200 0.018 0.000 0.899 170 S HN 0.332 nan 8.310 nan 0.000 0.493 171 L N 4.216 125.395 121.223 -0.074 0.000 2.322 171 L HA 0.559 4.901 4.340 0.003 0.000 0.269 171 L C -2.063 174.628 176.870 -0.298 0.000 1.012 171 L CA -2.612 52.077 54.840 -0.251 0.000 0.815 171 L CB 1.137 43.114 42.059 -0.138 0.000 1.295 171 L HN 0.374 nan 8.230 nan 0.000 0.438 172 P HA 0.109 nan 4.420 nan 0.000 0.269 172 P C -2.536 174.668 177.300 -0.159 0.000 1.215 172 P CA -1.356 61.578 63.100 -0.277 0.000 0.780 172 P CB -0.140 31.378 31.700 -0.303 0.000 0.898 173 P HA 0.109 nan 4.420 nan 0.000 0.226 173 P C 0.045 177.332 177.300 -0.022 0.000 1.783 173 P CA 0.181 63.249 63.100 -0.053 0.000 0.980 173 P CB -0.586 31.090 31.700 -0.039 0.000 1.967 174 K N 0.088 120.474 120.400 -0.023 0.000 2.625 174 K HA 0.169 4.491 4.320 0.003 0.000 0.190 174 K C 0.251 176.866 176.600 0.025 0.000 1.174 174 K CA -0.732 55.565 56.287 0.016 0.000 1.103 174 K CB 0.075 32.590 32.500 0.025 0.000 0.900 174 K HN -0.037 nan 8.250 nan 0.000 0.540 175 R N 0.590 121.088 120.500 -0.003 0.000 2.679 175 R HA 0.184 4.526 4.340 0.003 0.000 0.268 175 R C 0.060 176.360 176.300 0.000 0.000 1.044 175 R CA -0.522 55.567 56.100 -0.019 0.000 1.105 175 R CB 0.392 30.654 30.300 -0.063 0.000 0.989 175 R HN 0.026 nan 8.270 nan 0.000 0.447 176 V N 3.054 122.951 119.914 -0.028 0.000 2.540 176 V HA 0.012 4.134 4.120 0.003 0.000 0.297 176 V C -0.393 175.713 176.094 0.020 0.000 1.024 176 V CA 0.463 62.790 62.300 0.045 0.000 1.105 176 V CB 0.360 32.201 31.823 0.030 0.000 0.938 176 V HN 0.844 nan 8.190 nan 0.000 0.482 177 Q N 5.426 125.311 119.800 0.142 0.000 2.347 177 Q HA 0.722 5.064 4.340 0.003 0.000 0.262 177 Q C 0.085 176.226 176.000 0.236 0.000 0.980 177 Q CA 0.069 55.980 55.803 0.180 0.000 0.867 177 Q CB 1.826 30.716 28.738 0.254 0.000 1.242 177 Q HN 1.078 nan 8.270 nan 0.000 0.453 178 G N 1.325 110.291 108.800 0.277 0.000 2.349 178 G HA2 0.254 4.216 3.960 0.003 0.000 0.294 178 G HA3 0.254 4.216 3.960 0.003 0.000 0.294 178 G C -1.284 173.797 174.900 0.303 0.000 1.380 178 G CA -1.051 44.234 45.100 0.309 0.000 0.811 178 G HN 0.418 nan 8.290 nan 0.000 0.519 179 L N 0.532 121.900 121.223 0.242 0.000 2.473 179 L HA 0.196 4.538 4.340 0.003 0.000 0.268 179 L C 0.495 177.409 176.870 0.074 0.000 1.215 179 L CA -0.556 54.317 54.840 0.055 0.000 0.823 179 L CB 0.345 42.372 42.059 -0.053 0.000 1.099 179 L HN 0.449 nan 8.230 nan 0.000 0.483 180 N N 1.748 120.338 118.700 -0.185 0.000 3.245 180 N HA 0.102 4.843 4.740 0.003 0.000 0.296 180 N C -0.810 174.674 175.510 -0.043 0.000 1.254 180 N CA 0.041 52.973 53.050 -0.196 0.000 1.190 180 N CB -0.093 38.195 38.487 -0.331 0.000 1.460 180 N HN 0.353 nan 8.380 nan 0.000 0.538 181 Y N 0.468 120.873 120.300 0.176 0.000 2.411 181 Y HA -0.028 4.524 4.550 0.003 0.000 0.333 181 Y C 1.749 177.757 175.900 0.179 0.000 1.186 181 Y CA -0.285 57.936 58.100 0.203 0.000 1.381 181 Y CB 0.792 39.406 38.460 0.256 0.000 1.273 181 Y HN 0.194 nan 8.280 nan 0.000 0.546 182 D N 2.310 122.892 120.400 0.302 0.000 2.123 182 D HA -0.151 4.491 4.640 0.003 0.000 0.196 182 D C 2.120 178.534 176.300 0.190 0.000 0.992 182 D CA 1.693 55.820 54.000 0.212 0.000 0.833 182 D CB -0.434 40.465 40.800 0.166 0.000 0.954 182 D HN 0.889 nan 8.370 nan 0.000 0.455 183 G N -0.101 108.808 108.800 0.182 0.000 2.776 183 G HA2 -0.075 3.887 3.960 0.003 0.000 0.209 183 G HA3 -0.075 3.887 3.960 0.003 0.000 0.209 183 G C 1.405 176.293 174.900 -0.020 0.000 1.145 183 G CA -0.013 45.130 45.100 0.072 0.000 0.791 183 G HN 0.267 nan 8.290 nan 0.000 0.530 184 L N -1.352 119.909 121.223 0.063 0.000 2.446 184 L HA 0.375 4.717 4.340 0.003 0.000 0.219 184 L C 0.125 177.047 176.870 0.086 0.000 1.116 184 L CA 0.106 54.927 54.840 -0.031 0.000 0.844 184 L CB 0.278 42.366 42.059 0.048 0.000 0.970 184 L HN 0.167 nan 8.230 nan 0.000 0.457 185 F N 1.052 120.984 119.950 -0.029 0.000 3.164 185 F HA 0.456 4.984 4.527 0.003 0.000 0.375 185 F C -0.426 175.375 175.800 0.003 0.000 1.257 185 F CA -0.792 57.197 58.000 -0.019 0.000 1.171 185 F CB 0.397 39.431 39.000 0.058 0.000 1.588 185 F HN -0.238 nan 8.300 nan 0.000 0.604 186 R N 2.796 123.150 120.500 -0.242 0.000 3.045 186 R HA 0.619 4.961 4.340 0.003 0.000 0.245 186 R C -1.092 175.040 176.300 -0.280 0.000 1.333 186 R CA -0.822 55.141 56.100 -0.229 0.000 1.036 186 R CB 1.995 32.208 30.300 -0.144 0.000 1.340 186 R HN 0.705 nan 8.270 nan 0.000 0.488 187 Q N -0.853 118.847 119.800 -0.167 0.000 2.462 187 Q HA 0.410 4.752 4.340 0.003 0.000 0.285 187 Q C -0.905 175.076 176.000 -0.032 0.000 1.035 187 Q CA -0.910 54.830 55.803 -0.106 0.000 0.799 187 Q CB 1.648 30.354 28.738 -0.054 0.000 1.452 187 Q HN 0.614 nan 8.270 nan 0.000 0.404 188 T N -0.955 113.621 114.554 0.036 0.000 2.900 188 T HA 0.066 4.418 4.350 0.003 0.000 0.307 188 T C 0.994 175.736 174.700 0.070 0.000 1.065 188 T CA 0.452 62.610 62.100 0.097 0.000 1.105 188 T CB 0.700 69.684 68.868 0.194 0.000 0.979 188 T HN 0.625 nan 8.240 nan 0.000 0.544 189 T N 1.613 116.212 114.554 0.074 0.000 2.737 189 T HA -0.155 4.197 4.350 0.003 0.000 0.269 189 T C 1.597 176.329 174.700 0.053 0.000 1.040 189 T CA 1.851 63.987 62.100 0.060 0.000 1.142 189 T CB -0.597 68.310 68.868 0.066 0.000 0.861 189 T HN 0.953 nan 8.240 nan 0.000 0.456 190 D N 0.531 120.970 120.400 0.064 0.000 2.378 190 D HA 0.123 4.765 4.640 0.003 0.000 0.227 190 D C 1.573 177.887 176.300 0.023 0.000 1.012 190 D CA 0.886 54.914 54.000 0.047 0.000 0.905 190 D CB -0.861 39.974 40.800 0.058 0.000 0.895 190 D HN 0.482 nan 8.370 nan 0.000 0.532 191 G N 0.602 109.418 108.800 0.027 0.000 2.184 191 G HA2 -0.407 3.554 3.960 0.003 0.000 0.264 191 G HA3 -0.407 3.554 3.960 0.003 0.000 0.264 191 G C 1.107 175.974 174.900 -0.055 0.000 0.975 191 G CA 0.596 45.704 45.100 0.013 0.000 0.642 191 G HN 0.483 nan 8.290 nan 0.000 0.536 192 K N -1.110 119.212 120.400 -0.130 0.000 2.305 192 K HA 0.292 4.613 4.320 0.003 0.000 0.199 192 K C 0.094 176.210 176.600 -0.806 0.000 1.047 192 K CA 0.557 56.580 56.287 -0.440 0.000 0.976 192 K CB 0.184 32.387 32.500 -0.496 0.000 0.765 192 K HN 0.406 nan 8.250 nan 0.000 0.474 193 F N 0.343 120.259 119.950 -0.056 0.000 2.556 193 F HA 0.398 4.927 4.527 0.003 0.000 0.314 193 F C -0.021 175.688 175.800 -0.152 0.000 1.106 193 F CA -1.128 56.813 58.000 -0.098 0.000 0.911 193 F CB 1.300 40.260 39.000 -0.067 0.000 1.190 193 F HN -0.281 nan 8.300 nan 0.000 0.448 194 I N 3.408 123.945 120.570 -0.054 0.000 2.428 194 I HA 0.402 4.574 4.170 0.003 0.000 0.289 194 I C -0.777 175.270 176.117 -0.118 0.000 1.019 194 I CA -0.693 60.505 61.300 -0.170 0.000 1.351 194 I CB 1.222 39.065 38.000 -0.263 0.000 1.412 194 I HN 0.222 nan 8.210 nan 0.000 0.513 195 V N 7.380 127.171 119.914 -0.205 0.000 2.443 195 V HA 0.439 4.561 4.120 0.003 0.000 0.293 195 V C -0.400 175.567 176.094 -0.211 0.000 1.021 195 V CA -0.593 61.530 62.300 -0.295 0.000 0.848 195 V CB 1.412 32.882 31.823 -0.588 0.000 0.998 195 V HN 0.531 nan 8.190 nan 0.000 0.424 196 L N 2.311 123.472 121.223 -0.103 0.000 2.371 196 L HA 0.908 5.250 4.340 0.003 0.000 0.262 196 L C -0.609 176.218 176.870 -0.071 0.000 1.006 196 L CA -0.956 53.894 54.840 0.016 0.000 0.818 196 L CB 1.846 44.021 42.059 0.193 0.000 1.354 196 L HN 0.463 nan 8.230 nan 0.000 0.415 197 Q N 1.806 121.525 119.800 -0.136 0.000 2.267 197 Q HA 0.471 4.813 4.340 0.003 0.000 0.255 197 Q C -1.198 174.736 176.000 -0.110 0.000 0.923 197 Q CA 0.170 55.837 55.803 -0.227 0.000 0.925 197 Q CB 0.927 29.340 28.738 -0.543 0.000 1.195 197 Q HN 0.739 nan 8.270 nan 0.000 0.417 198 N N 1.856 120.548 118.700 -0.014 0.000 2.430 198 N HA 0.789 5.531 4.740 0.003 0.000 0.298 198 N C -1.535 174.074 175.510 0.164 0.000 1.130 198 N CA -0.375 52.717 53.050 0.070 0.000 0.894 198 N CB 1.942 40.486 38.487 0.095 0.000 1.209 198 N HN 0.623 nan 8.380 nan 0.000 0.503 199 A N -0.073 122.854 122.820 0.179 0.000 2.456 199 A HA 0.438 4.760 4.320 0.003 0.000 0.288 199 A C 0.179 177.842 177.584 0.133 0.000 1.042 199 A CA -0.572 51.595 52.037 0.217 0.000 0.738 199 A CB 0.567 19.759 19.000 0.320 0.000 1.266 199 A HN 0.620 nan 8.150 nan 0.000 0.407 200 S N 1.683 117.445 115.700 0.102 0.000 2.578 200 S HA 0.214 4.686 4.470 0.003 0.000 0.228 200 S C -0.658 173.976 174.600 0.056 0.000 1.022 200 S CA 0.503 58.745 58.200 0.071 0.000 0.967 200 S CB -0.336 62.899 63.200 0.058 0.000 0.914 200 S HN 0.596 nan 8.310 nan 0.000 0.515 201 P HA 0.502 nan 4.420 nan 0.000 0.267 201 P C 0.277 177.618 177.300 0.068 0.000 1.289 201 P CA -0.034 63.102 63.100 0.060 0.000 0.866 201 P CB 0.072 31.790 31.700 0.030 0.000 1.309 202 A N 1.396 124.254 122.820 0.063 0.000 2.531 202 A HA 0.365 4.687 4.320 0.003 0.000 0.236 202 A C 0.717 178.368 177.584 0.112 0.000 1.062 202 A CA 0.374 52.454 52.037 0.071 0.000 0.760 202 A CB -0.246 18.788 19.000 0.057 0.000 0.995 202 A HN 0.373 nan 8.150 nan 0.000 0.501 203 T N 0.036 114.672 114.554 0.137 0.000 2.867 203 T HA 0.720 5.072 4.350 0.003 0.000 0.282 203 T C -0.061 174.726 174.700 0.145 0.000 1.000 203 T CA 0.130 62.350 62.100 0.201 0.000 1.042 203 T CB 1.082 70.148 68.868 0.330 0.000 0.973 203 T HN 1.775 nan 8.240 nan 0.000 0.465 204 S N 1.845 117.624 115.700 0.132 0.000 2.615 204 S HA 0.685 5.157 4.470 0.003 0.000 0.269 204 S C -1.238 173.408 174.600 0.077 0.000 1.161 204 S CA -1.150 57.111 58.200 0.102 0.000 0.817 204 S CB 0.839 64.100 63.200 0.100 0.000 1.131 204 S HN 0.801 nan 8.310 nan 0.000 0.467 205 I N 1.307 121.917 120.570 0.067 0.000 2.378 205 I HA 0.588 4.759 4.170 0.003 0.000 0.291 205 I C 0.665 176.794 176.117 0.019 0.000 0.992 205 I CA -0.593 60.720 61.300 0.021 0.000 1.154 205 I CB 1.730 39.749 38.000 0.032 0.000 1.315 205 I HN 0.926 nan 8.210 nan 0.000 0.448 206 G N 7.049 115.863 108.800 0.022 0.000 2.367 206 G HA2 0.655 4.617 3.960 0.003 0.000 0.314 206 G HA3 0.655 4.617 3.960 0.003 0.000 0.314 206 G C -0.647 174.138 174.900 -0.193 0.000 1.130 206 G CA -0.367 44.716 45.100 -0.029 0.000 0.864 206 G HN 0.346 nan 8.290 nan 0.000 0.486 207 I N 1.882 122.190 120.570 -0.437 0.000 2.406 207 I HA 0.318 4.489 4.170 0.003 0.000 0.290 207 I C -0.398 175.557 176.117 -0.270 0.000 0.999 207 I CA -0.976 60.158 61.300 -0.278 0.000 1.124 207 I CB 1.400 39.251 38.000 -0.247 0.000 1.289 207 I HN 0.043 nan 8.210 nan 0.000 0.441 208 V N 5.016 124.905 119.914 -0.041 0.000 2.417 208 V HA 0.254 4.376 4.120 0.003 0.000 0.291 208 V C -0.038 176.134 176.094 0.129 0.000 1.024 208 V CA -0.645 61.679 62.300 0.039 0.000 0.861 208 V CB 2.064 33.920 31.823 0.054 0.000 0.985 208 V HN 0.643 nan 8.190 nan 0.000 0.436 209 D N 4.179 124.665 120.400 0.143 0.000 2.352 209 D HA 0.156 4.798 4.640 0.003 0.000 0.245 209 D C 0.926 177.161 176.300 -0.108 0.000 1.224 209 D CA 0.034 54.058 54.000 0.040 0.000 0.879 209 D CB 1.885 42.773 40.800 0.145 0.000 1.057 209 D HN 0.252 nan 8.370 nan 0.000 0.491 210 V N 4.656 124.428 119.914 -0.237 0.000 2.295 210 V HA -0.233 3.889 4.120 0.003 0.000 0.246 210 V C 2.503 178.522 176.094 -0.125 0.000 1.049 210 V CA 2.081 64.263 62.300 -0.197 0.000 1.024 210 V CB -0.770 30.915 31.823 -0.230 0.000 0.648 210 V HN 0.695 nan 8.190 nan 0.000 0.447 211 A N -0.238 122.493 122.820 -0.148 0.000 1.902 211 A HA -0.237 4.084 4.320 0.003 0.000 0.217 211 A C 2.284 179.833 177.584 -0.057 0.000 1.181 211 A CA 2.003 53.985 52.037 -0.093 0.000 0.623 211 A CB -0.412 18.524 19.000 -0.105 0.000 0.818 211 A HN 0.550 nan 8.150 nan 0.000 0.443 212 K N -1.757 118.614 120.400 -0.049 0.000 2.296 212 K HA 0.156 4.478 4.320 0.003 0.000 0.200 212 K C 1.006 177.606 176.600 -0.001 0.000 1.048 212 K CA 0.496 56.776 56.287 -0.012 0.000 0.966 212 K CB -0.134 32.374 32.500 0.014 0.000 0.754 212 K HN 0.698 nan 8.250 nan 0.000 0.466 213 G N 2.697 111.491 108.800 -0.010 0.000 2.246 213 G HA2 -0.194 3.768 3.960 0.003 0.000 0.273 213 G HA3 -0.194 3.768 3.960 0.003 0.000 0.273 213 G C -0.860 174.066 174.900 0.043 0.000 1.055 213 G CA 0.275 45.380 45.100 0.008 0.000 0.851 213 G HN 0.254 nan 8.290 nan 0.000 0.500 214 D N -1.470 118.966 120.400 0.059 0.000 2.732 214 D HA 0.400 5.042 4.640 0.003 0.000 0.229 214 D C -0.531 175.857 176.300 0.147 0.000 1.152 214 D CA -0.629 53.431 54.000 0.101 0.000 0.854 214 D CB 1.137 41.988 40.800 0.084 0.000 1.590 214 D HN 0.112 nan 8.370 nan 0.000 0.468 215 Y N 1.657 121.982 120.300 0.042 0.000 2.436 215 Y HA 0.237 4.789 4.550 0.003 0.000 0.343 215 Y C 1.144 177.070 175.900 0.044 0.000 1.008 215 Y CA 0.183 58.309 58.100 0.044 0.000 1.241 215 Y CB 0.609 39.091 38.460 0.036 0.000 1.153 215 Y HN 0.182 nan 8.280 nan 0.000 0.521 216 V N 1.263 121.082 119.914 -0.158 0.000 3.604 216 V HA 0.414 4.536 4.120 0.003 0.000 0.277 216 V C -0.383 175.616 176.094 -0.157 0.000 1.399 216 V CA 0.430 62.681 62.300 -0.081 0.000 1.034 216 V CB 0.475 32.294 31.823 -0.005 0.000 0.824 216 V HN 0.623 nan 8.190 nan 0.000 0.439 217 E N -0.010 119.977 120.200 -0.354 0.000 2.375 217 E HA 0.466 4.817 4.350 0.003 0.000 0.280 217 E C -2.160 174.254 176.600 -0.310 0.000 0.972 217 E CA -0.320 55.933 56.400 -0.245 0.000 0.782 217 E CB 2.031 31.612 29.700 -0.199 0.000 1.229 217 E HN 0.207 nan 8.360 nan 0.000 0.439 218 D N 3.404 123.752 120.400 -0.088 0.000 2.473 218 D HA 0.270 4.912 4.640 0.003 0.000 0.253 218 D C -1.023 175.294 176.300 0.028 0.000 1.233 218 D CA -0.408 53.606 54.000 0.023 0.000 0.908 218 D CB 1.652 42.553 40.800 0.168 0.000 1.170 218 D HN 0.254 nan 8.370 nan 0.000 0.558 219 V N 4.494 124.428 119.914 0.033 0.000 2.276 219 V HA 0.055 4.177 4.120 0.003 0.000 0.249 219 V C 1.955 178.081 176.094 0.054 0.000 1.160 219 V CA 0.053 62.379 62.300 0.042 0.000 1.042 219 V CB 0.003 31.873 31.823 0.079 0.000 1.224 219 V HN 0.659 nan 8.190 nan 0.000 0.496 220 T N 0.539 115.119 114.554 0.044 0.000 3.007 220 T HA -0.091 4.261 4.350 0.003 0.000 0.270 220 T C 1.882 176.604 174.700 0.036 0.000 1.107 220 T CA 0.987 63.114 62.100 0.046 0.000 1.118 220 T CB 0.013 68.905 68.868 0.040 0.000 0.889 220 T HN 0.620 nan 8.240 nan 0.000 0.506 221 A N 1.511 124.346 122.820 0.025 0.000 2.076 221 A HA 0.362 4.684 4.320 0.003 0.000 0.220 221 A C 2.478 180.078 177.584 0.027 0.000 1.160 221 A CA 1.318 53.363 52.037 0.014 0.000 0.653 221 A CB -0.999 17.998 19.000 -0.005 0.000 0.801 221 A HN 0.772 nan 8.150 nan 0.000 0.455 222 A N -0.695 122.154 122.820 0.049 0.000 2.278 222 A HA 0.603 4.925 4.320 0.003 0.000 0.212 222 A C 1.155 178.788 177.584 0.081 0.000 1.213 222 A CA 0.491 52.569 52.037 0.069 0.000 0.840 222 A CB -0.935 18.124 19.000 0.097 0.000 0.866 222 A HN 0.981 nan 8.150 nan 0.000 0.489 223 A N -0.826 122.034 122.820 0.067 0.000 2.540 223 A HA 0.421 4.743 4.320 0.003 0.000 0.239 223 A C 1.668 179.290 177.584 0.064 0.000 1.061 223 A CA 0.697 52.776 52.037 0.070 0.000 0.758 223 A CB -0.589 18.441 19.000 0.049 0.000 0.991 223 A HN 1.967 nan 8.150 nan 0.000 0.502 224 G N 0.582 109.428 108.800 0.077 0.000 2.184 224 G HA2 -0.268 3.694 3.960 0.003 0.000 0.264 224 G HA3 -0.268 3.694 3.960 0.003 0.000 0.264 224 G C 0.383 175.332 174.900 0.082 0.000 0.975 224 G CA 0.426 45.560 45.100 0.056 0.000 0.642 224 G HN 1.197 nan 8.290 nan 0.000 0.536 225 c N -0.801 117.879 118.600 0.134 0.000 2.451 225 c HA 0.927 5.499 4.570 0.003 0.000 0.391 225 c C 0.176 174.470 174.090 0.340 0.000 1.286 225 c CA -0.845 55.587 56.329 0.172 0.000 1.935 225 c CB 1.535 44.118 42.510 0.121 0.000 2.188 225 c HN 0.533 nan 8.230 nan 0.000 0.523 226 W N 1.030 122.342 121.300 0.020 0.000 3.624 226 W HA 0.471 5.133 4.660 0.003 0.000 0.312 226 W C -0.623 175.913 176.519 0.029 0.000 1.203 226 W CA 0.233 57.589 57.345 0.019 0.000 1.225 226 W CB 1.611 31.069 29.460 -0.005 0.000 1.321 226 W HN 1.237 nan 8.180 nan 0.000 0.506 227 S N 1.885 117.302 115.700 -0.472 0.000 3.425 227 S HA -0.157 4.315 4.470 0.003 0.000 0.815 227 S C -1.906 172.622 174.600 -0.121 0.000 1.102 227 S CA -0.330 57.653 58.200 -0.363 0.000 1.114 227 S CB -1.095 61.980 63.200 -0.208 0.000 0.716 227 S HN 0.914 nan 8.310 nan 0.000 0.321 228 V N 2.276 122.132 119.914 -0.098 0.000 2.444 228 V HA 0.672 4.794 4.120 0.003 0.000 0.294 228 V C -0.123 175.985 176.094 0.022 0.000 1.022 228 V CA -0.504 61.761 62.300 -0.058 0.000 0.850 228 V CB 1.337 33.018 31.823 -0.236 0.000 0.992 228 V HN 0.788 nan 8.190 nan 0.000 0.426 229 I N 7.460 128.092 120.570 0.103 0.000 2.405 229 I HA 0.402 4.574 4.170 0.003 0.000 0.280 229 I C -2.466 173.690 176.117 0.064 0.000 1.027 229 I CA -1.777 59.584 61.300 0.102 0.000 1.161 229 I CB 1.706 39.806 38.000 0.167 0.000 1.300 229 I HN 0.430 nan 8.210 nan 0.000 0.463 230 P HA 0.108 nan 4.420 nan 0.000 0.271 230 P C -0.972 176.291 177.300 -0.062 0.000 1.218 230 P CA -0.379 62.746 63.100 0.041 0.000 0.780 230 P CB 0.444 32.166 31.700 0.037 0.000 0.901 231 Q N 3.921 123.637 119.800 -0.139 0.000 2.349 231 Q HA 0.159 4.501 4.340 0.003 0.000 0.254 231 Q C -1.670 174.374 176.000 0.074 0.000 0.980 231 Q CA -1.551 54.104 55.803 -0.246 0.000 0.924 231 Q CB 0.649 29.135 28.738 -0.420 0.000 1.209 231 Q HN 0.351 nan 8.270 nan 0.000 0.445 232 P HA -0.122 nan 4.420 nan 0.000 0.234 232 P C 0.404 177.792 177.300 0.148 0.000 1.167 232 P CA 0.915 64.109 63.100 0.156 0.000 0.763 232 P CB 0.237 32.027 31.700 0.149 0.000 0.835 233 N N -0.967 117.858 118.700 0.208 0.000 2.280 233 N HA 0.025 4.767 4.740 0.003 0.000 0.192 233 N C 0.262 175.843 175.510 0.119 0.000 1.109 233 N CA 0.117 53.258 53.050 0.152 0.000 0.855 233 N CB 0.138 38.724 38.487 0.165 0.000 0.974 233 N HN 0.065 nan 8.380 nan 0.000 0.482 234 R N 0.028 120.591 120.500 0.105 0.000 2.771 234 R HA 0.348 4.690 4.340 0.003 0.000 0.274 234 R C -1.925 174.413 176.300 0.064 0.000 0.987 234 R CA -1.602 54.541 56.100 0.070 0.000 0.908 234 R CB 2.266 32.597 30.300 0.052 0.000 1.213 234 R HN -0.094 nan 8.270 nan 0.000 0.468 235 P HA -0.059 nan 4.420 nan 0.000 0.220 235 P C -0.038 177.320 177.300 0.096 0.000 1.152 235 P CA 1.141 64.284 63.100 0.072 0.000 0.812 235 P CB 0.469 32.210 31.700 0.068 0.000 0.792 236 R N -0.820 119.731 120.500 0.085 0.000 2.583 236 R HA 0.366 4.708 4.340 0.003 0.000 0.329 236 R C -0.501 175.838 176.300 0.065 0.000 1.166 236 R CA -0.045 56.122 56.100 0.111 0.000 1.264 236 R CB 0.834 31.197 30.300 0.105 0.000 1.324 236 R HN -0.030 nan 8.270 nan 0.000 0.684 237 S N 0.977 116.706 115.700 0.048 0.000 2.536 237 S HA 0.774 5.246 4.470 0.003 0.000 0.298 237 S C -0.865 173.747 174.600 0.020 0.000 1.083 237 S CA -0.674 57.487 58.200 -0.064 0.000 0.995 237 S CB 1.428 64.565 63.200 -0.104 0.000 1.058 237 S HN 0.326 nan 8.310 nan 0.000 0.488 238 F N -0.702 119.175 119.950 -0.122 0.000 2.686 238 F HA 0.788 5.317 4.527 0.004 0.000 0.311 238 F C -1.334 174.390 175.800 -0.127 0.000 1.128 238 F CA -1.339 56.580 58.000 -0.135 0.000 0.946 238 F CB 1.026 39.972 39.000 -0.091 0.000 1.336 238 F HN 0.384 nan 8.300 nan 0.000 0.457 239 M N 1.390 121.045 119.600 0.092 0.000 2.662 239 M HA 0.662 5.143 4.480 0.003 0.000 0.310 239 M C -0.839 175.563 176.300 0.169 0.000 1.204 239 M CA -0.781 54.543 55.300 0.040 0.000 0.891 239 M CB 2.575 35.171 32.600 -0.007 0.000 1.732 239 M HN 0.853 nan 8.290 nan 0.000 0.467 240 T N 1.081 115.703 114.554 0.114 0.000 2.903 240 T HA 0.709 5.061 4.350 0.003 0.000 0.299 240 T C -1.373 173.370 174.700 0.072 0.000 1.093 240 T CA -0.629 61.538 62.100 0.111 0.000 1.002 240 T CB 1.111 70.057 68.868 0.130 0.000 1.127 240 T HN 0.539 nan 8.240 nan 0.000 0.488 241 I N 3.231 123.845 120.570 0.074 0.000 2.325 241 I HA 0.385 4.557 4.170 0.003 0.000 0.291 241 I C 0.251 176.423 176.117 0.091 0.000 1.019 241 I CA -0.596 60.738 61.300 0.057 0.000 1.302 241 I CB 0.717 38.732 38.000 0.024 0.000 1.401 241 I HN 0.568 nan 8.210 nan 0.000 0.485 242 c N 3.500 122.129 118.600 0.049 0.000 2.407 242 c HA 0.425 4.997 4.570 0.003 0.000 0.366 242 c C 1.867 175.941 174.090 -0.028 0.000 1.213 242 c CA -0.496 55.847 56.329 0.024 0.000 2.011 242 c CB 1.306 43.815 42.510 -0.001 0.000 2.306 242 c HN 0.987 nan 8.230 nan 0.000 0.527 243 G N 0.616 109.394 108.800 -0.037 0.000 2.559 243 G HA2 -0.149 3.813 3.960 0.003 0.000 0.216 243 G HA3 -0.149 3.813 3.960 0.003 0.000 0.216 243 G C 0.932 175.744 174.900 -0.146 0.000 1.126 243 G CA 1.106 46.159 45.100 -0.079 0.000 0.778 243 G HN 0.928 nan 8.290 nan 0.000 0.543 244 D N -0.436 119.872 120.400 -0.153 0.000 2.349 244 D HA 0.136 4.777 4.640 0.003 0.000 0.224 244 D C 1.713 177.814 176.300 -0.331 0.000 1.029 244 D CA 0.687 54.571 54.000 -0.192 0.000 0.879 244 D CB -0.525 40.197 40.800 -0.130 0.000 0.906 244 D HN 0.432 nan 8.370 nan 0.000 0.528 245 G N -0.621 107.890 108.800 -0.482 0.000 2.159 245 G HA2 -0.134 3.828 3.960 0.003 0.000 0.256 245 G HA3 -0.134 3.828 3.960 0.003 0.000 0.256 245 G C 0.526 175.117 174.900 -0.515 0.000 0.977 245 G CA 0.159 44.664 45.100 -0.990 0.000 0.652 245 G HN 0.832 nan 8.290 nan 0.000 0.531 246 G N -1.162 107.501 108.800 -0.229 0.000 2.820 246 G HA2 0.773 4.735 3.960 0.003 0.000 0.291 246 G HA3 0.773 4.735 3.960 0.003 0.000 0.291 246 G C -0.539 174.344 174.900 -0.028 0.000 1.323 246 G CA -1.135 43.911 45.100 -0.089 0.000 1.055 246 G HN 0.649 nan 8.290 nan 0.000 0.520 247 L N -0.062 121.159 121.223 -0.003 0.000 2.346 247 L HA 0.493 4.835 4.340 0.003 0.000 0.276 247 L C -0.857 176.012 176.870 -0.001 0.000 1.006 247 L CA -0.858 53.989 54.840 0.011 0.000 0.817 247 L CB 2.050 44.132 42.059 0.038 0.000 1.272 247 L HN 0.346 nan 8.230 nan 0.000 0.421 248 L N 2.304 123.524 121.223 -0.005 0.000 2.282 248 L HA 0.528 4.870 4.340 0.003 0.000 0.288 248 L C -0.238 176.589 176.870 -0.071 0.000 1.033 248 L CA 0.467 55.289 54.840 -0.031 0.000 0.807 248 L CB 1.601 43.649 42.059 -0.018 0.000 1.209 248 L HN 0.494 nan 8.230 nan 0.000 0.423 249 T N 6.435 120.921 114.554 -0.113 0.000 2.794 249 T HA 0.598 4.950 4.350 0.003 0.000 0.280 249 T C -0.381 174.142 174.700 -0.294 0.000 0.987 249 T CA -0.269 61.710 62.100 -0.202 0.000 0.993 249 T CB 0.876 69.658 68.868 -0.143 0.000 0.939 249 T HN 0.325 nan 8.240 nan 0.000 0.449 250 I N 4.033 124.272 120.570 -0.553 0.000 2.436 250 I HA 0.370 4.542 4.170 0.003 0.000 0.289 250 I C -0.359 175.395 176.117 -0.606 0.000 1.010 250 I CA -0.905 60.019 61.300 -0.626 0.000 1.098 250 I CB 1.792 39.219 38.000 -0.955 0.000 1.266 250 I HN 0.547 nan 8.210 nan 0.000 0.434 251 N N 7.528 126.026 118.700 -0.336 0.000 2.446 251 N HA 0.471 5.213 4.740 0.003 0.000 0.265 251 N C -0.591 174.812 175.510 -0.179 0.000 0.975 251 N CA -0.491 52.424 53.050 -0.224 0.000 0.928 251 N CB 2.468 40.871 38.487 -0.139 0.000 1.160 251 N HN 0.434 nan 8.380 nan 0.000 0.495 252 L N 0.914 122.045 121.223 -0.153 0.000 2.350 252 L HA 0.453 4.794 4.340 0.003 0.000 0.275 252 L C 1.556 178.340 176.870 -0.143 0.000 1.099 252 L CA -0.707 54.029 54.840 -0.174 0.000 0.808 252 L CB 0.772 42.679 42.059 -0.253 0.000 1.149 252 L HN 0.441 nan 8.230 nan 0.000 0.442 253 G N 0.864 109.574 108.800 -0.150 0.000 2.621 253 G HA2 0.123 4.085 3.960 0.003 0.000 0.271 253 G HA3 0.123 4.085 3.960 0.003 0.000 0.271 253 G C 0.432 175.291 174.900 -0.067 0.000 1.236 253 G CA -0.388 44.660 45.100 -0.086 0.000 0.958 253 G HN 0.823 nan 8.290 nan 0.000 0.512 254 E N -0.269 119.950 120.200 0.031 0.000 2.418 254 E HA -0.091 4.261 4.350 0.003 0.000 0.197 254 E C 1.181 177.917 176.600 0.227 0.000 1.026 254 E CA 0.899 57.390 56.400 0.152 0.000 0.862 254 E CB 0.210 29.975 29.700 0.109 0.000 0.799 254 E HN 0.619 nan 8.360 nan 0.000 0.518 255 D N -0.858 119.593 120.400 0.086 0.000 2.339 255 D HA 0.024 4.666 4.640 0.003 0.000 0.217 255 D C 1.360 177.640 176.300 -0.033 0.000 1.050 255 D CA 0.675 54.731 54.000 0.093 0.000 0.856 255 D CB 0.162 40.978 40.800 0.028 0.000 0.922 255 D HN 0.147 nan 8.370 nan 0.000 0.518 256 G N 0.163 108.674 108.800 -0.482 0.000 2.179 256 G HA2 -0.298 3.664 3.960 0.003 0.000 0.260 256 G HA3 -0.298 3.664 3.960 0.003 0.000 0.260 256 G C 0.229 174.845 174.900 -0.473 0.000 0.977 256 G CA 0.217 44.690 45.100 -1.045 0.000 0.641 256 G HN 0.429 nan 8.290 nan 0.000 0.533 257 K N 0.340 120.583 120.400 -0.263 0.000 2.118 257 K HA 0.513 4.835 4.320 0.003 0.000 0.264 257 K C 0.778 177.285 176.600 -0.155 0.000 1.000 257 K CA -0.702 55.486 56.287 -0.165 0.000 0.929 257 K CB 1.970 34.412 32.500 -0.097 0.000 1.021 257 K HN 0.029 nan 8.250 nan 0.000 0.463 258 V N 2.583 122.427 119.914 -0.118 0.000 2.557 258 V HA -0.099 4.023 4.120 0.003 0.000 0.301 258 V C 1.152 177.188 176.094 -0.096 0.000 1.026 258 V CA 0.673 62.907 62.300 -0.111 0.000 1.137 258 V CB 0.614 32.384 31.823 -0.088 0.000 0.917 258 V HN 0.997 nan 8.190 nan 0.000 0.484 259 A N 4.295 127.054 122.820 -0.103 0.000 2.014 259 A HA 0.430 4.752 4.320 0.003 0.000 0.210 259 A C 0.936 178.477 177.584 -0.071 0.000 1.188 259 A CA 0.841 52.832 52.037 -0.077 0.000 0.731 259 A CB 0.181 19.138 19.000 -0.072 0.000 0.858 259 A HN 1.091 nan 8.150 nan 0.000 0.464 260 S N -1.506 114.141 115.700 -0.089 0.000 2.636 260 S HA 0.559 5.031 4.470 0.003 0.000 0.266 260 S C -1.222 173.314 174.600 -0.108 0.000 1.147 260 S CA -0.362 57.789 58.200 -0.081 0.000 0.815 260 S CB 0.809 63.970 63.200 -0.065 0.000 1.119 260 S HN 0.884 nan 8.310 nan 0.000 0.470 261 Q N -0.355 119.390 119.800 -0.092 0.000 2.534 261 Q HA 0.813 5.154 4.340 0.003 0.000 0.290 261 Q C -1.495 174.460 176.000 -0.076 0.000 0.991 261 Q CA -0.954 54.786 55.803 -0.106 0.000 0.783 261 Q CB 1.805 30.483 28.738 -0.101 0.000 1.470 261 Q HN 1.387 nan 8.270 nan 0.000 0.406 262 S N 0.194 115.848 115.700 -0.076 0.000 2.570 262 S HA 0.794 5.266 4.470 0.003 0.000 0.270 262 S C -1.487 173.087 174.600 -0.043 0.000 1.149 262 S CA -0.992 57.179 58.200 -0.048 0.000 0.837 262 S CB 2.315 65.494 63.200 -0.035 0.000 1.124 262 S HN 0.726 nan 8.310 nan 0.000 0.465 263 R N 1.267 121.750 120.500 -0.027 0.000 2.534 263 R HA 0.675 5.017 4.340 0.003 0.000 0.301 263 R C 0.102 176.396 176.300 -0.009 0.000 0.961 263 R CA -0.116 55.971 56.100 -0.022 0.000 0.871 263 R CB 1.810 32.095 30.300 -0.024 0.000 1.170 263 R HN 1.024 nan 8.270 nan 0.000 0.446 264 S N 2.280 117.980 115.700 -0.000 0.000 2.624 264 S HA 0.369 4.841 4.470 0.003 0.000 0.263 264 S C -0.148 174.453 174.600 0.003 0.000 1.287 264 S CA -0.621 57.588 58.200 0.015 0.000 0.990 264 S CB 0.752 63.974 63.200 0.038 0.000 0.950 264 S HN 0.559 nan 8.310 nan 0.000 0.561 265 K N 0.414 120.822 120.400 0.013 0.000 2.187 265 K HA 0.090 4.412 4.320 0.003 0.000 0.247 265 K C 0.402 176.996 176.600 -0.010 0.000 1.019 265 K CA -0.283 56.005 56.287 0.002 0.000 0.893 265 K CB 0.162 32.673 32.500 0.018 0.000 1.025 265 K HN 0.672 nan 8.250 nan 0.000 0.500 266 Q N 1.812 121.590 119.800 -0.037 0.000 2.274 266 Q HA -0.080 4.262 4.340 0.003 0.000 0.280 266 Q C 0.508 176.490 176.000 -0.031 0.000 1.047 266 Q CA 0.229 55.982 55.803 -0.084 0.000 0.907 266 Q CB 0.650 29.319 28.738 -0.115 0.000 1.171 266 Q HN 0.591 nan 8.270 nan 0.000 0.381 267 M N 5.081 124.659 119.600 -0.036 0.000 2.429 267 M HA 0.169 4.651 4.480 0.003 0.000 0.265 267 M C -0.644 175.689 176.300 0.056 0.000 1.120 267 M CA 0.664 56.021 55.300 0.095 0.000 1.173 267 M CB 0.576 33.274 32.600 0.164 0.000 1.343 267 M HN 0.606 nan 8.290 nan 0.000 0.464 268 F N -1.730 118.036 119.950 -0.307 0.000 2.613 268 F HA 0.610 5.139 4.527 0.003 0.000 0.314 268 F C -0.619 175.028 175.800 -0.254 0.000 1.075 268 F CA -1.344 56.362 58.000 -0.490 0.000 0.945 268 F CB 0.999 39.405 39.000 -0.990 0.000 1.310 268 F HN -0.250 nan 8.300 nan 0.000 0.467 269 S N 1.610 117.214 115.700 -0.160 0.000 2.448 269 S HA 0.271 4.743 4.470 0.003 0.000 0.279 269 S C 0.784 175.299 174.600 -0.141 0.000 1.195 269 S CA -0.549 57.541 58.200 -0.183 0.000 1.051 269 S CB 0.742 63.921 63.200 -0.036 0.000 0.948 269 S HN 0.638 nan 8.310 nan 0.000 0.493 270 V N 5.881 125.597 119.914 -0.331 0.000 2.332 270 V HA -0.198 3.924 4.120 0.003 0.000 0.248 270 V C 2.646 178.686 176.094 -0.090 0.000 1.055 270 V CA 2.462 64.660 62.300 -0.170 0.000 1.038 270 V CB -1.270 30.410 31.823 -0.239 0.000 0.651 270 V HN 0.956 nan 8.190 nan 0.000 0.450 271 A N -0.493 122.270 122.820 -0.096 0.000 1.898 271 A HA -0.147 4.175 4.320 0.003 0.000 0.214 271 A C 1.945 179.514 177.584 -0.025 0.000 1.183 271 A CA 1.694 53.688 52.037 -0.071 0.000 0.622 271 A CB -0.382 18.580 19.000 -0.063 0.000 0.824 271 A HN 0.536 nan 8.150 nan 0.000 0.444 272 D N -1.174 119.231 120.400 0.007 0.000 2.327 272 D HA 0.087 4.728 4.640 0.003 0.000 0.205 272 D C -0.290 176.117 176.300 0.177 0.000 0.989 272 D CA 0.817 54.851 54.000 0.058 0.000 0.873 272 D CB 0.297 41.115 40.800 0.030 0.000 0.955 272 D HN 0.353 nan 8.370 nan 0.000 0.515 273 D N -0.005 120.498 120.400 0.171 0.000 3.118 273 D HA 0.125 4.767 4.640 0.003 0.000 0.286 273 D C -2.725 173.619 176.300 0.073 0.000 1.255 273 D CA -1.557 52.597 54.000 0.257 0.000 0.748 273 D CB 1.053 42.058 40.800 0.341 0.000 1.332 273 D HN -0.122 nan 8.370 nan 0.000 0.575 274 P HA 0.148 nan 4.420 nan 0.000 0.268 274 P C 0.390 177.410 177.300 -0.467 0.000 1.204 274 P CA -0.203 62.682 63.100 -0.358 0.000 0.768 274 P CB 0.675 31.898 31.700 -0.796 0.000 0.842 275 I N -0.676 119.483 120.570 -0.686 0.000 2.577 275 I HA 0.427 4.598 4.170 0.003 0.000 0.300 275 I C 0.083 176.063 176.117 -0.228 0.000 0.990 275 I CA -1.078 59.950 61.300 -0.453 0.000 1.283 275 I CB 0.262 37.820 38.000 -0.737 0.000 1.411 275 I HN 0.003 nan 8.210 nan 0.000 0.515 276 F N 3.971 123.937 119.950 0.027 0.000 2.518 276 F HA 0.172 4.701 4.527 0.003 0.000 0.359 276 F C 1.585 177.446 175.800 0.102 0.000 1.118 276 F CA -0.222 57.836 58.000 0.097 0.000 1.287 276 F CB 0.631 39.703 39.000 0.120 0.000 1.132 276 F HN 0.536 nan 8.300 nan 0.000 0.587 277 I N 0.462 121.180 120.570 0.248 0.000 2.676 277 I HA 0.097 4.269 4.170 0.003 0.000 0.259 277 I C 1.108 177.446 176.117 0.369 0.000 1.194 277 I CA 0.268 61.700 61.300 0.219 0.000 1.473 277 I CB -0.668 37.398 38.000 0.110 0.000 1.096 277 I HN 0.444 nan 8.210 nan 0.000 0.443 278 A N 4.271 127.315 122.820 0.372 0.000 2.484 278 A HA 0.407 4.729 4.320 0.003 0.000 0.268 278 A C -2.224 175.481 177.584 0.201 0.000 1.114 278 A CA -1.085 51.132 52.037 0.300 0.000 0.780 278 A CB -0.711 18.458 19.000 0.282 0.000 1.061 278 A HN 0.255 nan 8.150 nan 0.000 0.505 279 P HA 0.381 nan 4.420 nan 0.000 0.281 279 P C -0.605 176.615 177.300 -0.133 0.000 1.249 279 P CA -0.296 62.646 63.100 -0.263 0.000 0.810 279 P CB 1.475 33.061 31.700 -0.190 0.000 1.008 280 A N 3.531 126.248 122.820 -0.171 0.000 2.478 280 A HA 0.390 4.712 4.320 0.003 0.000 0.327 280 A C -0.454 177.153 177.584 0.038 0.000 1.431 280 A CA -0.460 51.571 52.037 -0.010 0.000 1.014 280 A CB -0.726 18.296 19.000 0.037 0.000 1.143 280 A HN 0.508 nan 8.150 nan 0.000 0.532 281 L N 2.612 123.864 121.223 0.048 0.000 2.272 281 L HA 0.489 4.831 4.340 0.003 0.000 0.289 281 L C -0.315 176.615 176.870 0.099 0.000 1.032 281 L CA -0.071 54.813 54.840 0.075 0.000 0.810 281 L CB 0.988 43.097 42.059 0.084 0.000 1.205 281 L HN 0.657 nan 8.230 nan 0.000 0.422 282 D N 2.368 122.824 120.400 0.094 0.000 2.478 282 D HA 0.169 4.811 4.640 0.003 0.000 0.263 282 D C 0.712 177.046 176.300 0.057 0.000 1.153 282 D CA -0.338 53.694 54.000 0.054 0.000 1.038 282 D CB 1.525 42.340 40.800 0.026 0.000 1.120 282 D HN 0.561 nan 8.370 nan 0.000 0.564 283 K N -0.630 119.778 120.400 0.013 0.000 2.147 283 K HA -0.131 4.191 4.320 0.003 0.000 0.205 283 K C 0.368 176.972 176.600 0.007 0.000 1.049 283 K CA 1.591 57.903 56.287 0.042 0.000 0.936 283 K CB 0.211 32.718 32.500 0.013 0.000 0.722 283 K HN 0.393 nan 8.250 nan 0.000 0.446 284 D N -0.852 119.379 120.400 -0.282 0.000 2.562 284 D HA 0.034 4.676 4.640 0.003 0.000 0.246 284 D C -0.653 174.774 176.300 -1.455 0.000 1.347 284 D CA -0.339 53.222 54.000 -0.732 0.000 0.800 284 D CB 0.169 40.771 40.800 -0.330 0.000 1.111 284 D HN 0.240 nan 8.370 nan 0.000 0.508 285 K N -0.992 118.751 120.400 -1.095 0.000 2.575 285 K HA 0.784 5.106 4.320 0.003 0.000 0.279 285 K C -1.811 174.649 176.600 -0.234 0.000 0.969 285 K CA -1.147 54.699 56.287 -0.736 0.000 0.868 285 K CB 1.864 34.103 32.500 -0.435 0.000 1.457 285 K HN -0.028 nan 8.250 nan 0.000 0.426 286 A N 1.706 124.465 122.820 -0.100 0.000 2.414 286 A HA 0.605 4.927 4.320 0.003 0.000 0.306 286 A C -1.342 175.980 177.584 -0.437 0.000 1.054 286 A CA -0.784 51.150 52.037 -0.171 0.000 0.724 286 A CB 0.914 19.905 19.000 -0.015 0.000 1.267 286 A HN 0.732 nan 8.150 nan 0.000 0.418 287 H N 0.619 119.535 119.070 -0.257 0.000 2.529 287 H HA 0.652 5.210 4.556 0.003 0.000 0.348 287 H C -1.570 173.476 175.328 -0.469 0.000 1.152 287 H CA -0.159 55.791 56.048 -0.164 0.000 1.202 287 H CB 1.643 31.396 29.762 -0.014 0.000 1.562 287 H HN 0.539 nan 8.280 nan 0.000 0.515 288 F N 0.596 120.662 119.950 0.194 0.000 2.565 288 F HA 0.309 4.838 4.527 0.003 0.000 0.313 288 F C 0.208 176.065 175.800 0.095 0.000 1.091 288 F CA -1.108 56.966 58.000 0.124 0.000 0.915 288 F CB 1.948 40.990 39.000 0.070 0.000 1.208 288 F HN 0.274 nan 8.300 nan 0.000 0.453 289 V N -0.228 119.832 119.914 0.243 0.000 2.732 289 V HA 0.899 5.021 4.120 0.003 0.000 0.310 289 V C -0.215 176.084 176.094 0.341 0.000 1.053 289 V CA -0.639 61.758 62.300 0.161 0.000 0.957 289 V CB 1.413 33.232 31.823 -0.006 0.000 1.018 289 V HN 0.850 nan 8.190 nan 0.000 0.452 290 S N 2.073 117.952 115.700 0.298 0.000 2.704 290 S HA 0.499 4.971 4.470 0.003 0.000 0.305 290 S C 0.531 175.341 174.600 0.350 0.000 1.107 290 S CA -0.601 57.780 58.200 0.301 0.000 0.993 290 S CB 1.118 64.485 63.200 0.279 0.000 1.110 290 S HN 0.720 nan 8.310 nan 0.000 0.534 291 Y N -0.324 119.863 120.300 -0.188 0.000 2.298 291 Y HA -0.171 4.380 4.550 0.003 0.000 0.287 291 Y C 1.065 176.735 175.900 -0.384 0.000 1.164 291 Y CA 1.367 59.233 58.100 -0.390 0.000 1.229 291 Y CB -0.235 37.698 38.460 -0.878 0.000 0.977 291 Y HN 0.726 nan 8.280 nan 0.000 0.538 292 Y N -1.238 119.192 120.300 0.216 0.000 2.485 292 Y HA 0.314 4.867 4.550 0.003 0.000 0.260 292 Y C 1.481 177.433 175.900 0.088 0.000 1.173 292 Y CA 0.051 58.225 58.100 0.124 0.000 1.252 292 Y CB 0.816 39.337 38.460 0.103 0.000 1.123 292 Y HN 0.088 nan 8.280 nan 0.000 0.524 293 G N 0.568 109.466 108.800 0.164 0.000 2.132 293 G HA2 -0.254 3.708 3.960 0.003 0.000 0.228 293 G HA3 -0.254 3.708 3.960 0.003 0.000 0.228 293 G C -0.286 174.622 174.900 0.014 0.000 1.000 293 G CA -0.363 44.776 45.100 0.065 0.000 0.693 293 G HN 0.270 nan 8.290 nan 0.000 0.515 294 N N -0.762 117.961 118.700 0.038 0.000 2.476 294 N HA 0.660 5.402 4.740 0.003 0.000 0.275 294 N C -0.031 175.323 175.510 -0.261 0.000 1.190 294 N CA -0.194 52.783 53.050 -0.123 0.000 0.977 294 N CB 1.881 40.332 38.487 -0.060 0.000 1.200 294 N HN 0.155 nan 8.380 nan 0.000 0.515 295 V N 1.601 121.136 119.914 -0.631 0.000 2.588 295 V HA 0.418 4.540 4.120 0.003 0.000 0.304 295 V C -1.113 174.637 176.094 -0.573 0.000 1.042 295 V CA -0.679 61.215 62.300 -0.676 0.000 0.877 295 V CB 0.765 31.683 31.823 -1.508 0.000 0.996 295 V HN 0.489 nan 8.190 nan 0.000 0.425 296 Y N 1.230 121.541 120.300 0.017 0.000 2.509 296 Y HA 0.748 5.300 4.550 0.003 0.000 0.341 296 Y C 0.539 176.615 175.900 0.293 0.000 1.038 296 Y CA -0.587 57.617 58.100 0.174 0.000 1.089 296 Y CB 2.487 41.054 38.460 0.178 0.000 1.241 296 Y HN 0.589 nan 8.280 nan 0.000 0.468 297 S N 0.736 116.689 115.700 0.422 0.000 2.548 297 S HA 0.853 5.325 4.470 0.003 0.000 0.286 297 S C -1.274 173.490 174.600 0.274 0.000 1.098 297 S CA -0.913 57.457 58.200 0.283 0.000 0.930 297 S CB 1.797 65.112 63.200 0.190 0.000 1.070 297 S HN 0.716 nan 8.310 nan 0.000 0.480 298 A N 1.930 124.891 122.820 0.236 0.000 2.340 298 A HA 0.580 4.902 4.320 0.003 0.000 0.297 298 A C -1.064 176.620 177.584 0.167 0.000 1.195 298 A CA -0.597 51.599 52.037 0.264 0.000 0.769 298 A CB 0.532 19.779 19.000 0.412 0.000 1.163 298 A HN 0.696 nan 8.150 nan 0.000 0.472 299 D N 3.023 123.476 120.400 0.088 0.000 2.317 299 D HA 0.403 5.045 4.640 0.003 0.000 0.234 299 D C -0.519 175.804 176.300 0.038 0.000 1.112 299 D CA -0.200 53.767 54.000 -0.056 0.000 0.840 299 D CB 0.518 41.295 40.800 -0.039 0.000 1.078 299 D HN 0.425 nan 8.370 nan 0.000 0.486 300 F N 1.548 121.512 119.950 0.023 0.000 2.908 300 F HA 0.220 4.749 4.527 0.003 0.000 0.328 300 F C 1.559 177.369 175.800 0.015 0.000 1.211 300 F CA -0.731 57.282 58.000 0.022 0.000 1.291 300 F CB -0.316 38.700 39.000 0.027 0.000 0.962 300 F HN 0.156 nan 8.300 nan 0.000 0.505 301 S N -0.636 115.021 115.700 -0.071 0.000 2.423 301 S HA 0.207 4.678 4.470 0.003 0.000 0.231 301 S C 1.151 175.771 174.600 0.032 0.000 1.014 301 S CA 0.500 58.677 58.200 -0.038 0.000 0.965 301 S CB -0.594 62.565 63.200 -0.069 0.000 0.785 301 S HN 0.548 nan 8.310 nan 0.000 0.495 302 G N 0.194 109.025 108.800 0.052 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 -0.367 174.577 174.900 0.074 0.000 1.315 302 G CA -0.382 44.750 45.100 0.054 0.000 1.045 302 G HN 0.059 nan 8.290 nan 0.000 0.517 303 D N -0.236 120.193 120.400 0.048 0.000 2.178 303 D HA -0.007 4.635 4.640 0.003 0.000 0.202 303 D C 0.525 176.847 176.300 0.036 0.000 0.974 303 D CA 0.946 54.968 54.000 0.036 0.000 0.841 303 D CB 0.313 41.122 40.800 0.016 0.000 0.953 303 D HN 0.262 nan 8.370 nan 0.000 0.478 304 E N 0.813 121.037 120.200 0.039 0.000 2.227 304 E HA 0.242 4.594 4.350 0.003 0.000 0.282 304 E C -0.191 176.451 176.600 0.070 0.000 1.015 304 E CA -0.532 55.892 56.400 0.041 0.000 0.823 304 E CB 2.390 32.107 29.700 0.029 0.000 1.081 304 E HN -0.166 nan 8.360 nan 0.000 0.396 305 V N 3.814 123.777 119.914 0.081 0.000 2.555 305 V HA 0.077 4.199 4.120 0.003 0.000 0.286 305 V C 0.506 176.659 176.094 0.099 0.000 1.044 305 V CA -0.084 62.290 62.300 0.123 0.000 1.026 305 V CB 0.329 32.233 31.823 0.135 0.000 0.981 305 V HN 0.427 nan 8.190 nan 0.000 0.480 306 K N 4.072 124.533 120.400 0.102 0.000 2.235 306 K HA 0.661 4.982 4.320 0.003 0.000 0.266 306 K C -0.649 176.018 176.600 0.112 0.000 0.980 306 K CA -0.590 55.749 56.287 0.086 0.000 0.849 306 K CB 2.037 34.575 32.500 0.064 0.000 1.098 306 K HN 0.613 nan 8.250 nan 0.000 0.445 307 V N -0.702 119.283 119.914 0.119 0.000 2.769 307 V HA 0.679 4.801 4.120 0.003 0.000 0.312 307 V C -0.778 175.418 176.094 0.169 0.000 1.058 307 V CA -0.665 61.731 62.300 0.160 0.000 0.952 307 V CB 1.558 33.477 31.823 0.160 0.000 1.019 307 V HN 0.952 nan 8.190 nan 0.000 0.445 308 D N 0.487 121.021 120.400 0.223 0.000 2.643 308 D HA 0.833 5.475 4.640 0.003 0.000 0.283 308 D C -0.127 176.340 176.300 0.279 0.000 1.242 308 D CA 0.099 54.231 54.000 0.220 0.000 0.863 308 D CB 1.248 42.151 40.800 0.171 0.000 1.382 308 D HN 1.911 nan 8.370 nan 0.000 0.444 309 G N -0.834 108.080 108.800 0.188 0.000 2.459 309 G HA2 0.324 4.286 3.960 0.003 0.000 0.685 309 G HA3 0.324 4.286 3.960 0.003 0.000 0.685 309 G C -3.123 171.758 174.900 -0.031 0.000 1.303 309 G CA -0.631 44.457 45.100 -0.020 0.000 0.907 309 G HN 0.665 nan 8.290 nan 0.000 0.632 310 P HA 0.601 nan 4.420 nan 0.000 0.290 310 P C -0.416 176.834 177.300 -0.084 0.000 1.283 310 P CA -0.660 62.117 63.100 -0.538 0.000 0.869 310 P CB 0.955 32.370 31.700 -0.475 0.000 1.100 311 W N 0.362 121.551 121.300 -0.186 0.000 2.639 311 W HA 0.586 5.248 4.660 0.003 0.000 0.347 311 W C -0.892 175.596 176.519 -0.052 0.000 1.067 311 W CA -1.146 56.152 57.345 -0.080 0.000 1.218 311 W CB 0.729 30.162 29.460 -0.044 0.000 1.393 311 W HN 0.254 nan 8.180 nan 0.000 0.557 312 S N 1.404 117.243 115.700 0.233 0.000 2.525 312 S HA 0.285 4.757 4.470 0.003 0.000 0.278 312 S C 1.043 175.766 174.600 0.205 0.000 1.234 312 S CA -0.651 57.618 58.200 0.115 0.000 1.058 312 S CB 0.822 64.103 63.200 0.135 0.000 0.983 312 S HN 0.526 nan 8.310 nan 0.000 0.495 313 L N 3.992 125.243 121.223 0.047 0.000 2.362 313 L HA 0.080 4.422 4.340 0.003 0.000 0.219 313 L C 0.105 177.165 176.870 0.317 0.000 1.134 313 L CA 0.728 55.676 54.840 0.180 0.000 0.807 313 L CB -0.383 41.734 42.059 0.097 0.000 0.927 313 L HN 0.484 nan 8.230 nan 0.000 0.447 314 L N 0.452 121.824 121.223 0.249 0.000 2.317 314 L HA 0.296 4.638 4.340 0.003 0.000 0.281 314 L C -0.131 176.834 176.870 0.158 0.000 1.024 314 L CA -0.829 54.163 54.840 0.253 0.000 0.810 314 L CB 1.188 43.386 42.059 0.231 0.000 1.240 314 L HN 0.117 nan 8.230 nan 0.000 0.427 315 N N 0.100 118.860 118.700 0.100 0.000 2.476 315 N HA 0.148 4.890 4.740 0.003 0.000 0.287 315 N C 0.224 175.777 175.510 0.072 0.000 1.262 315 N CA -0.627 52.456 53.050 0.054 0.000 0.980 315 N CB 0.523 39.004 38.487 -0.010 0.000 1.163 315 N HN 0.397 nan 8.380 nan 0.000 0.592 316 D N -0.737 119.693 120.400 0.051 0.000 2.144 316 D HA -0.166 4.476 4.640 0.003 0.000 0.200 316 D C 1.248 177.594 176.300 0.078 0.000 0.978 316 D CA 1.070 55.108 54.000 0.062 0.000 0.833 316 D CB -0.129 40.697 40.800 0.043 0.000 0.961 316 D HN 0.783 nan 8.370 nan 0.000 0.470 317 E N 0.664 120.900 120.200 0.061 0.000 2.077 317 E HA -0.185 4.166 4.350 0.003 0.000 0.193 317 E C 1.261 177.954 176.600 0.155 0.000 0.989 317 E CA 1.094 57.542 56.400 0.080 0.000 0.800 317 E CB 0.211 29.931 29.700 0.034 0.000 0.746 317 E HN 0.130 nan 8.360 nan 0.000 0.452 318 D N 0.610 121.101 120.400 0.151 0.000 2.123 318 D HA -0.161 4.481 4.640 0.003 0.000 0.196 318 D C 1.844 178.380 176.300 0.393 0.000 0.992 318 D CA 1.112 55.297 54.000 0.308 0.000 0.833 318 D CB -0.159 40.807 40.800 0.277 0.000 0.954 318 D HN 0.201 nan 8.370 nan 0.000 0.455 319 K N 0.733 121.280 120.400 0.244 0.000 2.097 319 K HA -0.045 4.277 4.320 0.003 0.000 0.206 319 K C 2.139 178.839 176.600 0.167 0.000 1.049 319 K CA 1.047 57.450 56.287 0.193 0.000 0.933 319 K CB -0.082 32.498 32.500 0.134 0.000 0.717 319 K HN 0.027 nan 8.250 nan 0.000 0.442 320 A N 1.605 124.521 122.820 0.159 0.000 1.978 320 A HA -0.163 4.159 4.320 0.003 0.000 0.220 320 A C 1.589 179.250 177.584 0.129 0.000 1.170 320 A CA 1.429 53.541 52.037 0.125 0.000 0.636 320 A CB -0.104 18.963 19.000 0.111 0.000 0.810 320 A HN 0.170 nan 8.150 nan 0.000 0.448 321 K N -1.156 119.361 120.400 0.196 0.000 2.397 321 K HA 0.148 4.470 4.320 0.003 0.000 0.202 321 K C -0.446 176.151 176.600 -0.006 0.000 1.022 321 K CA 0.181 56.537 56.287 0.116 0.000 1.141 321 K CB 0.007 32.628 32.500 0.202 0.000 0.857 321 K HN 0.606 nan 8.250 nan 0.000 0.514 322 N N 0.161 118.914 118.700 0.088 0.000 2.754 322 N HA -0.167 4.575 4.740 0.003 0.000 0.248 322 N C -1.141 174.355 175.510 -0.023 0.000 1.093 322 N CA 0.132 53.205 53.050 0.038 0.000 0.699 322 N CB -1.062 37.417 38.487 -0.012 0.000 1.016 322 N HN 0.267 nan 8.380 nan 0.000 0.552 323 W N 0.713 122.021 121.300 0.013 0.000 2.264 323 W HA 0.328 4.989 4.660 0.003 0.000 0.331 323 W C 0.974 177.370 176.519 -0.206 0.000 1.364 323 W CA -0.076 57.211 57.345 -0.097 0.000 1.253 323 W CB 0.371 29.848 29.460 0.028 0.000 1.215 323 W HN 0.017 nan 8.180 nan 0.000 0.561 324 V N 1.645 121.438 119.914 -0.201 0.000 3.188 324 V HA 0.682 4.803 4.120 0.003 0.000 0.305 324 V C -2.816 173.044 176.094 -0.389 0.000 1.232 324 V CA -3.455 58.699 62.300 -0.243 0.000 1.043 324 V CB 1.776 33.481 31.823 -0.197 0.000 1.068 324 V HN 0.227 nan 8.190 nan 0.000 0.439 325 P HA 0.635 nan 4.420 nan 0.000 0.274 325 P C -0.180 177.072 177.300 -0.081 0.000 1.237 325 P CA 0.279 63.236 63.100 -0.239 0.000 0.793 325 P CB 1.074 32.579 31.700 -0.324 0.000 0.977 326 G N -0.796 107.998 108.800 -0.010 0.000 2.732 326 G HA2 0.645 4.607 3.960 0.003 0.000 0.296 326 G HA3 0.645 4.607 3.960 0.003 0.000 0.296 326 G C -0.887 174.030 174.900 0.028 0.000 1.448 326 G CA -0.182 44.994 45.100 0.126 0.000 0.911 326 G HN 0.798 nan 8.290 nan 0.000 0.528 327 G N -0.582 108.206 108.800 -0.020 0.000 2.302 327 G HA2 0.343 4.304 3.960 0.003 0.000 0.264 327 G HA3 0.343 4.304 3.960 0.003 0.000 0.264 327 G C -0.524 174.312 174.900 -0.107 0.000 1.335 327 G CA 0.129 45.233 45.100 0.006 0.000 0.982 327 G HN 0.726 nan 8.290 nan 0.000 0.473 328 Y N 0.046 120.445 120.300 0.165 0.000 3.052 328 Y HA 0.397 4.949 4.550 0.004 0.000 0.176 328 Y C 1.598 177.647 175.900 0.248 0.000 0.916 328 Y CA 0.256 58.451 58.100 0.159 0.000 1.720 328 Y CB 0.267 38.635 38.460 -0.153 0.000 1.299 328 Y HN 0.302 nan 8.280 nan 0.000 0.428 329 N N 2.931 121.822 118.700 0.318 0.000 3.050 329 N HA 0.123 4.865 4.740 0.003 0.000 0.289 329 N C 0.544 176.176 175.510 0.204 0.000 1.209 329 N CA 0.202 53.409 53.050 0.261 0.000 1.154 329 N CB 0.178 38.777 38.487 0.187 0.000 1.444 329 N HN 0.485 nan 8.380 nan 0.000 0.529 330 L N -0.863 120.444 121.223 0.139 0.000 2.607 330 L HA 0.294 4.636 4.340 0.003 0.000 0.228 330 L C 0.282 176.989 176.870 -0.271 0.000 1.123 330 L CA -0.021 54.836 54.840 0.028 0.000 0.890 330 L CB 0.198 42.240 42.059 -0.030 0.000 1.103 330 L HN -0.079 nan 8.230 nan 0.000 0.468 331 V N -2.624 117.195 119.914 -0.158 0.000 3.102 331 V HA 1.049 5.171 4.120 0.003 0.000 0.312 331 V C -0.117 175.934 176.094 -0.071 0.000 1.135 331 V CA 0.042 62.250 62.300 -0.152 0.000 1.022 331 V CB 1.217 32.985 31.823 -0.092 0.000 1.056 331 V HN 0.121 nan 8.190 nan 0.000 0.436 332 G N 0.572 109.368 108.800 -0.006 0.000 2.698 332 G HA2 0.659 4.621 3.960 0.003 0.000 0.293 332 G HA3 0.659 4.621 3.960 0.003 0.000 0.293 332 G C -2.371 172.632 174.900 0.171 0.000 1.437 332 G CA -0.731 44.405 45.100 0.060 0.000 0.852 332 G HN 1.177 nan 8.290 nan 0.000 0.499 333 L N 0.858 122.176 121.223 0.159 0.000 2.385 333 L HA 0.556 4.897 4.340 0.003 0.000 0.273 333 L C -0.446 176.555 176.870 0.218 0.000 0.990 333 L CA -0.852 54.104 54.840 0.192 0.000 0.821 333 L CB 1.936 44.073 42.059 0.129 0.000 1.279 333 L HN 0.723 nan 8.230 nan 0.000 0.412 334 H N 4.912 124.103 119.070 0.202 0.000 2.761 334 H HA 0.292 4.850 4.556 0.003 0.000 0.284 334 H C 0.426 175.802 175.328 0.079 0.000 1.105 334 H CA -0.111 56.018 56.048 0.135 0.000 1.352 334 H CB 0.955 30.853 29.762 0.226 0.000 1.423 334 H HN 0.739 nan 8.280 nan 0.000 0.464 335 R N 2.996 123.359 120.500 -0.229 0.000 2.092 335 R HA -0.079 4.263 4.340 0.003 0.000 0.231 335 R C 2.185 178.380 176.300 -0.176 0.000 1.119 335 R CA 1.226 57.241 56.100 -0.141 0.000 0.970 335 R CB 0.102 30.340 30.300 -0.103 0.000 0.864 335 R HN 0.587 nan 8.270 nan 0.000 0.440 336 A N 0.843 123.445 122.820 -0.364 0.000 1.969 336 A HA -0.151 4.170 4.320 0.003 0.000 0.218 336 A C 2.113 179.686 177.584 -0.018 0.000 1.169 336 A CA 1.890 53.821 52.037 -0.176 0.000 0.635 336 A CB -0.221 18.675 19.000 -0.172 0.000 0.810 336 A HN 0.423 nan 8.150 nan 0.000 0.445 337 S N -3.228 112.527 115.700 0.092 0.000 2.506 337 S HA 0.411 4.882 4.470 0.003 0.000 0.219 337 S C 1.454 176.103 174.600 0.082 0.000 1.031 337 S CA 1.131 59.427 58.200 0.159 0.000 0.911 337 S CB 0.058 63.435 63.200 0.296 0.000 0.812 337 S HN 1.875 nan 8.310 nan 0.000 0.497 338 G N 1.765 110.608 108.800 0.072 0.000 2.148 338 G HA2 -0.269 3.693 3.960 0.003 0.000 0.254 338 G HA3 -0.269 3.693 3.960 0.003 0.000 0.254 338 G C 0.052 174.951 174.900 -0.001 0.000 0.981 338 G CA -0.013 45.103 45.100 0.026 0.000 0.670 338 G HN 0.580 nan 8.290 nan 0.000 0.528 339 R N -0.218 120.310 120.500 0.047 0.000 2.442 339 R HA 0.516 4.858 4.340 0.003 0.000 0.291 339 R C 0.520 176.743 176.300 -0.128 0.000 1.069 339 R CA 0.014 56.053 56.100 -0.101 0.000 1.022 339 R CB 0.712 30.913 30.300 -0.165 0.000 0.976 339 R HN 0.424 nan 8.270 nan 0.000 0.443 340 M N 3.438 122.887 119.600 -0.252 0.000 2.336 340 M HA 0.320 4.801 4.480 0.003 0.000 0.342 340 M C -1.587 174.487 176.300 -0.377 0.000 1.128 340 M CA -0.645 54.549 55.300 -0.177 0.000 1.016 340 M CB 1.051 33.581 32.600 -0.117 0.000 1.665 340 M HN 0.441 nan 8.290 nan 0.000 0.445 341 Y N 3.554 123.804 120.300 -0.083 0.000 2.352 341 Y HA 0.663 5.215 4.550 0.003 0.000 0.339 341 Y C -0.605 175.161 175.900 -0.224 0.000 0.992 341 Y CA -0.729 57.288 58.100 -0.139 0.000 1.100 341 Y CB 1.718 40.069 38.460 -0.180 0.000 1.192 341 Y HN 0.386 nan 8.280 nan 0.000 0.458 342 V N 4.086 123.925 119.914 -0.126 0.000 2.733 342 V HA 0.329 4.451 4.120 0.003 0.000 0.306 342 V C -0.729 175.244 176.094 -0.201 0.000 1.084 342 V CA -1.514 60.650 62.300 -0.227 0.000 0.905 342 V CB 1.618 33.336 31.823 -0.175 0.000 1.010 342 V HN 0.585 nan 8.190 nan 0.000 0.424 343 F N 5.132 125.018 119.950 -0.107 0.000 2.495 343 F HA 0.527 5.055 4.527 0.003 0.000 0.365 343 F C 0.542 176.236 175.800 -0.176 0.000 1.090 343 F CA 0.053 57.995 58.000 -0.095 0.000 1.235 343 F CB 0.792 39.763 39.000 -0.049 0.000 1.119 343 F HN 0.243 nan 8.300 nan 0.000 0.562 344 M N 4.274 123.896 119.600 0.036 0.000 2.572 344 M HA 0.372 4.853 4.480 0.003 0.000 0.299 344 M C -0.621 175.814 176.300 0.226 0.000 1.205 344 M CA -0.640 54.586 55.300 -0.123 0.000 0.876 344 M CB 2.515 34.655 32.600 -0.765 0.000 1.728 344 M HN 0.631 nan 8.290 nan 0.000 0.458 345 H N -0.351 118.784 119.070 0.108 0.000 2.961 345 H HA 0.675 5.233 4.556 0.003 0.000 0.371 345 H C -3.287 171.738 175.328 -0.506 0.000 1.190 345 H CA -1.811 54.184 56.048 -0.090 0.000 1.138 345 H CB 1.884 31.636 29.762 -0.017 0.000 1.816 345 H HN 0.277 nan 8.280 nan 0.000 0.551 346 P HA 0.067 nan 4.420 nan 0.000 0.277 346 P C -0.446 176.617 177.300 -0.395 0.000 1.271 346 P CA -0.061 62.349 63.100 -1.151 0.000 0.795 346 P CB 0.777 31.737 31.700 -1.234 0.000 1.101 347 D N -2.416 117.802 120.400 -0.303 0.000 2.772 347 D HA -0.126 4.516 4.640 0.003 0.000 0.233 347 D C 0.724 176.997 176.300 -0.044 0.000 1.143 347 D CA 1.290 55.224 54.000 -0.110 0.000 0.700 347 D CB -1.950 38.814 40.800 -0.059 0.000 1.076 347 D HN 0.644 nan 8.370 nan 0.000 0.430 348 G N 0.453 109.201 108.800 -0.088 0.000 2.491 348 G HA2 0.382 4.344 3.960 0.003 0.000 0.242 348 G HA3 0.382 4.344 3.960 0.003 0.000 0.242 348 G C 0.461 175.352 174.900 -0.015 0.000 1.266 348 G CA 0.173 45.236 45.100 -0.062 0.000 0.844 348 G HN 0.415 nan 8.290 nan 0.000 0.571 349 K N 0.104 120.491 120.400 -0.022 0.000 2.614 349 K HA 0.445 4.767 4.320 0.003 0.000 0.293 349 K C -1.016 175.594 176.600 0.017 0.000 1.045 349 K CA -1.063 55.236 56.287 0.021 0.000 0.880 349 K CB 0.920 33.425 32.500 0.008 0.000 1.552 349 K HN 0.328 nan 8.250 nan 0.000 0.404 350 E N 0.236 120.476 120.200 0.067 0.000 2.585 350 E HA 0.182 4.534 4.350 0.003 0.000 0.252 350 E C 0.802 177.421 176.600 0.033 0.000 0.981 350 E CA 2.368 58.818 56.400 0.083 0.000 0.943 350 E CB -0.306 29.448 29.700 0.090 0.000 0.923 350 E HN 0.845 nan 8.360 nan 0.000 0.486 351 G N 2.967 111.810 108.800 0.073 0.000 2.179 351 G HA2 -0.286 3.676 3.960 0.003 0.000 0.220 351 G HA3 -0.286 3.676 3.960 0.003 0.000 0.220 351 G C 0.779 175.491 174.900 -0.314 0.000 0.990 351 G CA 0.584 45.671 45.100 -0.022 0.000 0.646 351 G HN 0.889 nan 8.290 nan 0.000 0.517 352 T N -1.437 112.851 114.554 -0.444 0.000 3.105 352 T HA 0.205 4.557 4.350 0.003 0.000 0.253 352 T C 1.822 176.174 174.700 -0.579 0.000 1.047 352 T CA 0.939 62.389 62.100 -1.082 0.000 0.944 352 T CB -0.533 67.639 68.868 -1.161 0.000 1.016 352 T HN 0.743 nan 8.240 nan 0.000 0.544 353 H N 1.304 120.159 119.070 -0.358 0.000 2.545 353 H HA 0.191 4.749 4.556 0.003 0.000 0.282 353 H C 0.859 176.133 175.328 -0.089 0.000 1.020 353 H CA 0.502 56.387 56.048 -0.273 0.000 1.243 353 H CB -0.152 29.050 29.762 -0.932 0.000 1.377 353 H HN 0.419 nan 8.280 nan 0.000 0.581 354 K N 0.342 120.527 120.400 -0.359 0.000 2.455 354 K HA 0.159 4.481 4.320 0.003 0.000 0.206 354 K C -0.650 175.942 176.600 -0.013 0.000 1.027 354 K CA -0.543 55.576 56.287 -0.280 0.000 1.113 354 K CB 0.511 32.733 32.500 -0.463 0.000 0.850 354 K HN -0.067 nan 8.250 nan 0.000 0.503 355 F N 2.446 122.200 119.950 -0.325 0.000 2.506 355 F HA 0.150 4.679 4.527 0.003 0.000 0.351 355 F C -1.759 173.870 175.800 -0.285 0.000 1.136 355 F CA -2.891 54.872 58.000 -0.395 0.000 1.298 355 F CB -0.092 38.423 39.000 -0.809 0.000 1.145 355 F HN -0.081 nan 8.300 nan 0.000 0.593 356 P HA 0.125 nan 4.420 nan 0.000 0.268 356 P C -1.088 176.150 177.300 -0.103 0.000 1.208 356 P CA -0.252 62.758 63.100 -0.150 0.000 0.777 356 P CB 0.430 32.021 31.700 -0.182 0.000 0.875 357 A N 2.331 125.050 122.820 -0.169 0.000 2.454 357 A HA 0.411 4.733 4.320 0.003 0.000 0.260 357 A C 1.427 179.048 177.584 0.061 0.000 1.106 357 A CA 0.374 52.396 52.037 -0.026 0.000 0.780 357 A CB -0.295 18.608 19.000 -0.163 0.000 1.044 357 A HN 0.584 nan 8.150 nan 0.000 0.498 358 A N 2.522 125.454 122.820 0.188 0.000 1.930 358 A HA 0.195 4.517 4.320 0.003 0.000 0.215 358 A C 0.809 178.579 177.584 0.310 0.000 1.176 358 A CA 1.126 53.302 52.037 0.231 0.000 0.632 358 A CB -0.027 19.131 19.000 0.264 0.000 0.819 358 A HN 0.836 nan 8.150 nan 0.000 0.445 359 E N -1.568 118.856 120.200 0.374 0.000 2.408 359 E HA 0.581 4.933 4.350 0.003 0.000 0.275 359 E C -1.616 175.180 176.600 0.327 0.000 0.935 359 E CA -0.714 55.903 56.400 0.361 0.000 0.775 359 E CB 1.968 31.950 29.700 0.470 0.000 1.277 359 E HN 0.252 nan 8.360 nan 0.000 0.455 360 I N 1.489 122.252 120.570 0.323 0.000 2.336 360 I HA 0.314 4.486 4.170 0.003 0.000 0.292 360 I C -0.829 175.512 176.117 0.373 0.000 0.991 360 I CA -0.662 60.810 61.300 0.286 0.000 1.227 360 I CB 0.642 38.749 38.000 0.180 0.000 1.366 360 I HN 0.243 nan 8.210 nan 0.000 0.466 361 W N 5.477 126.753 121.300 -0.040 0.000 2.496 361 W HA 0.542 5.204 4.660 0.003 0.000 0.327 361 W C -0.586 175.828 176.519 -0.174 0.000 1.086 361 W CA -1.004 56.271 57.345 -0.115 0.000 1.222 361 W CB 1.201 30.579 29.460 -0.137 0.000 1.304 361 W HN -0.007 nan 8.180 nan 0.000 0.547 362 V N 5.815 125.715 119.914 -0.024 0.000 2.378 362 V HA 0.391 4.513 4.120 0.003 0.000 0.288 362 V C -0.004 175.970 176.094 -0.200 0.000 1.016 362 V CA -0.882 61.252 62.300 -0.277 0.000 0.840 362 V CB 0.845 32.491 31.823 -0.295 0.000 0.994 362 V HN 0.332 nan 8.190 nan 0.000 0.431 363 M N 3.287 122.770 119.600 -0.195 0.000 2.364 363 M HA 0.450 4.932 4.480 0.003 0.000 0.334 363 M C -0.439 175.799 176.300 -0.104 0.000 1.107 363 M CA -0.677 54.587 55.300 -0.059 0.000 0.988 363 M CB 1.526 34.190 32.600 0.107 0.000 1.673 363 M HN 0.533 nan 8.290 nan 0.000 0.441 364 D N 2.505 122.846 120.400 -0.098 0.000 2.352 364 D HA 0.114 4.756 4.640 0.003 0.000 0.245 364 D C 1.028 177.238 176.300 -0.150 0.000 1.224 364 D CA 0.123 54.051 54.000 -0.121 0.000 0.879 364 D CB 1.078 41.803 40.800 -0.126 0.000 1.057 364 D HN 0.754 nan 8.370 nan 0.000 0.491 365 T N 1.230 115.707 114.554 -0.128 0.000 3.035 365 T HA -0.083 4.269 4.350 0.003 0.000 0.268 365 T C 1.500 176.073 174.700 -0.212 0.000 1.109 365 T CA 0.805 62.812 62.100 -0.154 0.000 1.119 365 T CB 0.165 68.898 68.868 -0.224 0.000 0.900 365 T HN 0.300 nan 8.240 nan 0.000 0.503 366 K N 1.371 121.668 120.400 -0.171 0.000 2.044 366 K HA 0.003 4.325 4.320 0.003 0.000 0.204 366 K C 2.693 179.155 176.600 -0.229 0.000 1.049 366 K CA 1.660 57.853 56.287 -0.157 0.000 0.945 366 K CB -0.287 32.153 32.500 -0.100 0.000 0.724 366 K HN 0.561 nan 8.250 nan 0.000 0.440 367 T N -1.403 113.006 114.554 -0.242 0.000 3.065 367 T HA 0.126 4.478 4.350 0.003 0.000 0.252 367 T C 0.277 174.746 174.700 -0.385 0.000 1.099 367 T CA -0.131 61.818 62.100 -0.252 0.000 1.063 367 T CB -0.163 68.597 68.868 -0.180 0.000 0.948 367 T HN 0.120 nan 8.240 nan 0.000 0.506 368 K N 1.047 121.081 120.400 -0.610 0.000 3.117 368 K HA -0.129 4.193 4.320 0.003 0.000 0.269 368 K C -0.664 175.645 176.600 -0.484 0.000 1.098 368 K CA 0.435 56.043 56.287 -1.131 0.000 0.785 368 K CB -1.218 30.437 32.500 -1.408 0.000 1.242 368 K HN 0.512 nan 8.250 nan 0.000 0.491 369 Q N 0.240 119.895 119.800 -0.241 0.000 2.421 369 Q HA 0.327 4.669 4.340 0.003 0.000 0.280 369 Q C -0.510 175.454 176.000 -0.060 0.000 1.085 369 Q CA -0.903 54.845 55.803 -0.092 0.000 0.807 369 Q CB 2.147 30.813 28.738 -0.120 0.000 1.405 369 Q HN 0.248 nan 8.270 nan 0.000 0.419 370 R N 0.635 121.094 120.500 -0.067 0.000 2.543 370 R HA 0.187 4.529 4.340 0.003 0.000 0.277 370 R C 0.898 177.097 176.300 -0.167 0.000 1.074 370 R CA 0.228 56.247 56.100 -0.136 0.000 1.076 370 R CB 0.519 30.645 30.300 -0.289 0.000 0.993 370 R HN 0.562 nan 8.270 nan 0.000 0.459 371 V N 0.303 120.116 119.914 -0.167 0.000 3.455 371 V HA 0.522 4.644 4.120 0.003 0.000 0.250 371 V C 0.277 176.274 176.094 -0.163 0.000 1.230 371 V CA 0.670 62.879 62.300 -0.153 0.000 1.105 371 V CB 0.180 31.928 31.823 -0.126 0.000 0.850 371 V HN 0.713 nan 8.190 nan 0.000 0.461 372 A N 1.179 123.887 122.820 -0.186 0.000 2.610 372 A HA 0.910 5.232 4.320 0.003 0.000 0.291 372 A C -0.823 176.640 177.584 -0.202 0.000 1.086 372 A CA -0.785 51.152 52.037 -0.167 0.000 0.677 372 A CB 1.567 20.509 19.000 -0.097 0.000 1.278 372 A HN 0.689 nan 8.150 nan 0.000 0.414 373 R N 0.489 120.886 120.500 -0.171 0.000 2.548 373 R HA 0.762 5.104 4.340 0.003 0.000 0.280 373 R C -1.362 174.937 176.300 -0.002 0.000 1.061 373 R CA -0.507 55.520 56.100 -0.122 0.000 0.915 373 R CB 1.040 31.110 30.300 -0.384 0.000 1.210 373 R HN 1.183 nan 8.270 nan 0.000 0.442 374 I N -1.808 118.818 120.570 0.094 0.000 3.042 374 I HA 0.652 4.824 4.170 0.003 0.000 0.310 374 I C -2.780 173.438 176.117 0.168 0.000 1.117 374 I CA -3.368 57.999 61.300 0.112 0.000 1.003 374 I CB 2.541 40.604 38.000 0.105 0.000 1.228 374 I HN 0.334 nan 8.210 nan 0.000 0.443 375 P HA 0.129 nan 4.420 nan 0.000 0.266 375 P C 0.577 177.996 177.300 0.198 0.000 1.195 375 P CA 0.105 63.314 63.100 0.181 0.000 0.768 375 P CB 0.796 32.587 31.700 0.151 0.000 0.838 376 G N 2.735 111.648 108.800 0.189 0.000 2.777 376 G HA2 -0.101 3.861 3.960 0.003 0.000 0.211 376 G HA3 -0.101 3.861 3.960 0.003 0.000 0.211 376 G C 0.400 175.355 174.900 0.091 0.000 1.149 376 G CA -0.245 44.953 45.100 0.163 0.000 0.785 376 G HN 0.525 nan 8.290 nan 0.000 0.536 377 R N 0.118 120.671 120.500 0.087 0.000 3.627 377 R HA -0.161 4.181 4.340 0.003 0.000 0.281 377 R C -0.152 176.133 176.300 -0.025 0.000 1.140 377 R CA 0.562 56.690 56.100 0.047 0.000 0.761 377 R CB -1.946 28.406 30.300 0.087 0.000 1.181 377 R HN 0.345 nan 8.270 nan 0.000 0.472 378 D N -2.784 117.581 120.400 -0.058 0.000 2.911 378 D HA -0.205 4.437 4.640 0.003 0.000 0.227 378 D C 0.314 176.491 176.300 -0.204 0.000 1.164 378 D CA 1.700 55.627 54.000 -0.121 0.000 0.782 378 D CB -1.051 39.690 40.800 -0.100 0.000 1.094 378 D HN 0.684 nan 8.370 nan 0.000 0.425 379 A N -0.415 122.214 122.820 -0.318 0.000 2.351 379 A HA 0.556 4.877 4.320 0.003 0.000 0.257 379 A C 1.371 178.495 177.584 -0.767 0.000 1.087 379 A CA -0.164 51.574 52.037 -0.499 0.000 0.798 379 A CB 0.571 19.241 19.000 -0.550 0.000 1.033 379 A HN 0.233 nan 8.150 nan 0.000 0.488 380 L N 0.243 121.185 121.223 -0.469 0.000 2.653 380 L HA 0.208 4.550 4.340 0.003 0.000 0.230 380 L C 0.530 177.487 176.870 0.144 0.000 1.055 380 L CA 0.441 55.178 54.840 -0.173 0.000 0.880 380 L CB 0.395 42.474 42.059 0.034 0.000 1.195 380 L HN 0.600 nan 8.230 nan 0.000 0.492 381 S N 0.281 116.114 115.700 0.221 0.000 2.569 381 S HA 0.795 5.267 4.470 0.003 0.000 0.280 381 S C -0.674 174.180 174.600 0.423 0.000 1.111 381 S CA -0.641 57.780 58.200 0.369 0.000 0.887 381 S CB 2.477 65.765 63.200 0.146 0.000 1.095 381 S HN 0.167 nan 8.310 nan 0.000 0.476 382 M N 0.106 119.875 119.600 0.283 0.000 2.716 382 M HA 0.861 5.343 4.480 0.003 0.000 0.278 382 M C -0.948 175.403 176.300 0.085 0.000 1.281 382 M CA -0.549 54.846 55.300 0.158 0.000 0.814 382 M CB 2.081 34.673 32.600 -0.012 0.000 1.719 382 M HN 0.513 nan 8.290 nan 0.000 0.457 383 T N 0.511 115.110 114.554 0.076 0.000 2.840 383 T HA 0.694 5.046 4.350 0.003 0.000 0.317 383 T C -1.957 172.847 174.700 0.173 0.000 1.401 383 T CA -0.643 61.525 62.100 0.114 0.000 1.028 383 T CB 1.697 70.645 68.868 0.134 0.000 1.317 383 T HN 0.618 nan 8.240 nan 0.000 0.495 384 I N 2.861 123.526 120.570 0.159 0.000 2.474 384 I HA 0.430 4.602 4.170 0.003 0.000 0.294 384 I C -0.369 175.740 176.117 -0.012 0.000 1.005 384 I CA -0.724 60.620 61.300 0.074 0.000 1.113 384 I CB 1.707 39.705 38.000 -0.003 0.000 1.289 384 I HN 0.776 nan 8.210 nan 0.000 0.436 385 D N 4.294 124.493 120.400 -0.336 0.000 2.349 385 D HA 0.236 4.878 4.640 0.003 0.000 0.232 385 D C 0.910 177.041 176.300 -0.282 0.000 1.071 385 D CA -0.323 53.315 54.000 -0.604 0.000 0.832 385 D CB 1.352 41.279 40.800 -1.455 0.000 1.086 385 D HN 0.271 nan 8.370 nan 0.000 0.504 386 Q N 2.170 121.868 119.800 -0.170 0.000 2.020 386 Q HA -0.172 4.170 4.340 0.003 0.000 0.202 386 Q C 1.444 177.391 176.000 -0.089 0.000 0.982 386 Q CA 1.517 57.254 55.803 -0.109 0.000 0.838 386 Q CB -0.134 28.539 28.738 -0.107 0.000 0.899 386 Q HN 0.711 nan 8.270 nan 0.000 0.423 387 Q N -0.040 119.698 119.800 -0.103 0.000 2.311 387 Q HA -0.023 4.318 4.340 0.003 0.000 0.203 387 Q C 1.477 177.450 176.000 -0.045 0.000 0.954 387 Q CA 0.631 56.398 55.803 -0.060 0.000 0.885 387 Q CB 0.180 28.890 28.738 -0.046 0.000 0.963 387 Q HN 0.086 nan 8.270 nan 0.000 0.471 388 R N 0.393 120.839 120.500 -0.090 0.000 2.362 388 R HA 0.107 4.449 4.340 0.003 0.000 0.227 388 R C -0.448 175.825 176.300 -0.045 0.000 0.905 388 R CA -0.033 56.033 56.100 -0.057 0.000 1.067 388 R CB 0.329 30.589 30.300 -0.067 0.000 1.078 388 R HN 0.139 nan 8.270 nan 0.000 0.516 389 N N 0.791 119.472 118.700 -0.032 0.000 2.708 389 N HA -0.193 4.548 4.740 0.003 0.000 0.255 389 N C -1.230 174.250 175.510 -0.049 0.000 1.046 389 N CA 0.908 53.973 53.050 0.026 0.000 0.715 389 N CB -1.153 37.370 38.487 0.059 0.000 0.895 389 N HN 0.222 nan 8.380 nan 0.000 0.545 390 L N -0.162 120.991 121.223 -0.118 0.000 2.370 390 L HA 0.660 5.002 4.340 0.003 0.000 0.266 390 L C 0.245 177.095 176.870 -0.032 0.000 1.002 390 L CA -0.638 54.154 54.840 -0.079 0.000 0.818 390 L CB 2.284 44.258 42.059 -0.142 0.000 1.325 390 L HN 0.167 nan 8.230 nan 0.000 0.418 391 M N 3.305 122.935 119.600 0.049 0.000 2.326 391 M HA 0.572 5.054 4.480 0.003 0.000 0.306 391 M C -1.916 174.504 176.300 0.199 0.000 1.054 391 M CA -0.464 54.867 55.300 0.051 0.000 0.922 391 M CB 1.861 34.342 32.600 -0.199 0.000 1.632 391 M HN 0.465 nan 8.290 nan 0.000 0.436 392 L N 3.730 125.055 121.223 0.170 0.000 2.322 392 L HA 0.723 5.064 4.340 0.003 0.000 0.279 392 L C 0.138 177.103 176.870 0.159 0.000 1.036 392 L CA -0.696 54.206 54.840 0.102 0.000 0.807 392 L CB 1.894 43.883 42.059 -0.116 0.000 1.226 392 L HN 0.803 nan 8.230 nan 0.000 0.433 393 T N 0.433 115.122 114.554 0.226 0.000 2.916 393 T HA 0.785 5.136 4.350 0.003 0.000 0.292 393 T C -1.011 173.766 174.700 0.128 0.000 1.064 393 T CA -0.799 61.462 62.100 0.268 0.000 1.011 393 T CB 2.219 71.340 68.868 0.422 0.000 1.152 393 T HN 0.380 nan 8.240 nan 0.000 0.510 394 L N 1.917 123.191 121.223 0.086 0.000 2.505 394 L HA 0.581 4.923 4.340 0.003 0.000 0.266 394 L C -0.643 176.193 176.870 -0.056 0.000 0.954 394 L CA -0.345 54.494 54.840 -0.002 0.000 0.852 394 L CB 2.119 44.174 42.059 -0.007 0.000 1.282 394 L HN 0.885 nan 8.230 nan 0.000 0.403 395 D N 1.920 122.275 120.400 -0.075 0.000 2.363 395 D HA 0.406 5.048 4.640 0.003 0.000 0.214 395 D C 1.094 177.333 176.300 -0.102 0.000 1.093 395 D CA 0.559 54.497 54.000 -0.105 0.000 0.837 395 D CB 0.817 41.561 40.800 -0.093 0.000 0.948 395 D HN 0.935 nan 8.370 nan 0.000 0.507 396 G N -0.782 107.960 108.800 -0.098 0.000 2.391 396 G HA2 -0.165 3.797 3.960 0.003 0.000 0.204 396 G HA3 -0.165 3.797 3.960 0.003 0.000 0.204 396 G C 1.080 175.936 174.900 -0.073 0.000 1.012 396 G CA 0.056 45.093 45.100 -0.106 0.000 0.651 396 G HN 0.763 nan 8.290 nan 0.000 0.494 397 G N -0.131 108.632 108.800 -0.060 0.000 2.599 397 G HA2 0.414 4.376 3.960 0.003 0.000 0.196 397 G HA3 0.414 4.376 3.960 0.003 0.000 0.196 397 G C 0.091 174.962 174.900 -0.049 0.000 1.148 397 G CA 0.725 45.802 45.100 -0.039 0.000 0.809 397 G HN 0.592 nan 8.290 nan 0.000 0.764 398 N N -0.369 118.293 118.700 -0.064 0.000 2.269 398 N HA 0.589 5.331 4.740 0.003 0.000 0.304 398 N C -1.351 174.108 175.510 -0.084 0.000 1.072 398 N CA -0.537 52.465 53.050 -0.080 0.000 0.802 398 N CB 3.292 41.740 38.487 -0.065 0.000 1.348 398 N HN -0.106 nan 8.380 nan 0.000 0.484 399 V N 1.983 121.826 119.914 -0.117 0.000 2.417 399 V HA 0.361 4.483 4.120 0.003 0.000 0.291 399 V C -0.538 175.504 176.094 -0.086 0.000 1.024 399 V CA -0.871 61.367 62.300 -0.103 0.000 0.861 399 V CB 1.037 32.764 31.823 -0.161 0.000 0.985 399 V HN 0.679 nan 8.190 nan 0.000 0.436 400 N N 3.319 121.997 118.700 -0.036 0.000 2.430 400 N HA 0.508 5.250 4.740 0.003 0.000 0.292 400 N C -0.827 174.634 175.510 -0.082 0.000 1.051 400 N CA -0.341 52.657 53.050 -0.088 0.000 0.917 400 N CB 2.494 40.960 38.487 -0.035 0.000 1.164 400 N HN 0.372 nan 8.380 nan 0.000 0.484 401 V N 3.097 122.903 119.914 -0.180 0.000 2.370 401 V HA 0.363 4.485 4.120 0.003 0.000 0.283 401 V C -0.882 175.098 176.094 -0.189 0.000 1.023 401 V CA -0.602 61.652 62.300 -0.077 0.000 0.857 401 V CB 0.018 31.850 31.823 0.016 0.000 0.985 401 V HN 0.498 nan 8.190 nan 0.000 0.443 402 Y N 1.723 122.037 120.300 0.024 0.000 2.429 402 Y HA 0.478 5.030 4.550 0.003 0.000 0.342 402 Y C 0.157 176.055 175.900 -0.005 0.000 1.004 402 Y CA -1.049 57.058 58.100 0.012 0.000 1.075 402 Y CB 1.580 40.038 38.460 -0.003 0.000 1.214 402 Y HN 0.661 nan 8.280 nan 0.000 0.455 403 D N 3.696 124.189 120.400 0.156 0.000 2.316 403 D HA 0.154 4.796 4.640 0.003 0.000 0.245 403 D C 0.137 176.470 176.300 0.055 0.000 1.171 403 D CA -0.216 53.834 54.000 0.082 0.000 0.856 403 D CB 0.554 41.395 40.800 0.067 0.000 1.090 403 D HN 0.587 nan 8.370 nan 0.000 0.476 404 I N 1.091 121.645 120.570 -0.026 0.000 3.816 404 I HA 0.197 4.369 4.170 0.003 0.000 0.334 404 I C 1.051 177.063 176.117 -0.176 0.000 1.551 404 I CA -0.473 60.767 61.300 -0.100 0.000 1.153 404 I CB 0.141 38.001 38.000 -0.234 0.000 1.197 404 I HN 0.208 nan 8.210 nan 0.000 0.439 405 S N -0.446 115.204 115.700 -0.084 0.000 2.447 405 S HA 0.056 4.528 4.470 0.003 0.000 0.233 405 S C 0.935 175.497 174.600 -0.063 0.000 1.006 405 S CA 0.454 58.615 58.200 -0.065 0.000 0.957 405 S CB -0.237 62.961 63.200 -0.002 0.000 0.773 405 S HN 0.579 nan 8.310 nan 0.000 0.507 406 Q N 0.297 120.069 119.800 -0.047 0.000 2.416 406 Q HA 0.471 4.813 4.340 0.003 0.000 0.279 406 Q C -2.296 173.687 176.000 -0.029 0.000 1.101 406 Q CA -2.400 53.385 55.803 -0.030 0.000 0.830 406 Q CB 0.806 29.540 28.738 -0.007 0.000 1.402 406 Q HN -0.026 nan 8.270 nan 0.000 0.445 407 P HA -0.149 nan 4.420 nan 0.000 0.216 407 P C -0.167 177.130 177.300 -0.005 0.000 1.150 407 P CA 1.223 64.305 63.100 -0.030 0.000 0.837 407 P CB 0.402 32.074 31.700 -0.047 0.000 0.786 408 E N 0.443 120.646 120.200 0.004 0.000 2.152 408 E HA 0.168 4.520 4.350 0.003 0.000 0.285 408 E C -2.295 174.341 176.600 0.060 0.000 1.043 408 E CA -2.746 53.670 56.400 0.026 0.000 0.839 408 E CB 0.411 30.123 29.700 0.019 0.000 1.069 408 E HN 0.039 nan 8.360 nan 0.000 0.399 409 P HA 0.031 nan 4.420 nan 0.000 0.268 409 P C -1.237 176.186 177.300 0.204 0.000 1.205 409 P CA -0.052 63.118 63.100 0.116 0.000 0.771 409 P CB 0.530 32.223 31.700 -0.011 0.000 0.858 410 K N 3.193 123.729 120.400 0.226 0.000 2.274 410 K HA 0.409 4.731 4.320 0.003 0.000 0.262 410 K C -1.170 175.537 176.600 0.180 0.000 0.961 410 K CA -0.833 55.565 56.287 0.185 0.000 0.833 410 K CB 0.314 32.872 32.500 0.096 0.000 1.102 410 K HN 0.218 nan 8.250 nan 0.000 0.436 411 L N 6.399 127.663 121.223 0.067 0.000 2.361 411 L HA 0.220 4.562 4.340 0.003 0.000 0.278 411 L C -0.058 176.723 176.870 -0.149 0.000 1.113 411 L CA 0.526 55.205 54.840 -0.269 0.000 0.849 411 L CB 0.225 42.120 42.059 -0.272 0.000 1.155 411 L HN 0.898 nan 8.230 nan 0.000 0.452 412 L N 4.885 126.010 121.223 -0.164 0.000 2.286 412 L HA 0.285 4.627 4.340 0.003 0.000 0.203 412 L C 0.757 177.586 176.870 -0.068 0.000 1.068 412 L CA 0.162 54.964 54.840 -0.064 0.000 0.811 412 L CB -0.259 41.798 42.059 -0.003 0.000 0.989 412 L HN 0.771 nan 8.230 nan 0.000 0.467 413 R N -1.518 118.916 120.500 -0.109 0.000 2.765 413 R HA 0.409 4.751 4.340 0.003 0.000 0.277 413 R C -1.568 174.663 176.300 -0.115 0.000 1.028 413 R CA -0.698 55.352 56.100 -0.084 0.000 0.860 413 R CB 1.155 31.434 30.300 -0.036 0.000 1.270 413 R HN -0.314 nan 8.270 nan 0.000 0.484 414 T N 1.968 116.468 114.554 -0.090 0.000 2.824 414 T HA 0.486 4.837 4.350 0.003 0.000 0.282 414 T C -0.159 174.490 174.700 -0.085 0.000 0.993 414 T CA -0.641 61.402 62.100 -0.094 0.000 0.967 414 T CB 0.994 69.813 68.868 -0.081 0.000 0.960 414 T HN 0.381 nan 8.240 nan 0.000 0.441 415 I N 3.334 123.834 120.570 -0.117 0.000 2.291 415 I HA 0.246 4.418 4.170 0.003 0.000 0.290 415 I C 0.612 176.635 176.117 -0.156 0.000 1.050 415 I CA -0.488 60.716 61.300 -0.160 0.000 1.245 415 I CB 0.633 38.455 38.000 -0.296 0.000 1.405 415 I HN 0.516 nan 8.210 nan 0.000 0.478 416 E N 4.498 124.640 120.200 -0.097 0.000 2.331 416 E HA 0.353 4.705 4.350 0.003 0.000 0.272 416 E C 0.841 177.406 176.600 -0.058 0.000 1.036 416 E CA -0.159 56.199 56.400 -0.070 0.000 0.864 416 E CB 1.174 30.849 29.700 -0.043 0.000 1.035 416 E HN 0.858 nan 8.360 nan 0.000 0.408 417 G N 2.223 110.998 108.800 -0.043 0.000 2.221 417 G HA2 -0.334 3.628 3.960 0.003 0.000 0.265 417 G HA3 -0.334 3.628 3.960 0.003 0.000 0.265 417 G C 0.787 175.708 174.900 0.035 0.000 1.041 417 G CA 0.323 45.420 45.100 -0.004 0.000 0.807 417 G HN 0.629 nan 8.290 nan 0.000 0.502 418 A N -1.376 121.423 122.820 -0.034 0.000 2.066 418 A HA 0.676 4.998 4.320 0.003 0.000 0.218 418 A C 1.525 179.285 177.584 0.293 0.000 1.157 418 A CA 2.110 54.141 52.037 -0.011 0.000 0.670 418 A CB 0.045 18.845 19.000 -0.333 0.000 0.804 418 A HN 2.387 nan 8.150 nan 0.000 0.453 419 A N -1.834 121.094 122.820 0.179 0.000 2.610 419 A HA 0.609 4.931 4.320 0.003 0.000 0.291 419 A C 0.087 177.732 177.584 0.102 0.000 1.086 419 A CA -0.101 52.059 52.037 0.204 0.000 0.677 419 A CB 0.240 19.297 19.000 0.096 0.000 1.278 419 A HN 0.082 nan 8.150 nan 0.000 0.414 420 E N -0.256 120.000 120.200 0.092 0.000 2.140 420 E HA 0.328 4.680 4.350 0.003 0.000 0.191 420 E C 0.505 177.110 176.600 0.008 0.000 0.973 420 E CA 0.988 57.418 56.400 0.050 0.000 0.829 420 E CB 0.390 30.133 29.700 0.071 0.000 0.781 420 E HN 0.865 nan 8.360 nan 0.000 0.466 421 A N 1.247 124.061 122.820 -0.010 0.000 3.158 421 A HA 0.299 4.621 4.320 0.003 0.000 0.302 421 A C -0.804 176.722 177.584 -0.097 0.000 1.162 421 A CA -0.421 51.584 52.037 -0.054 0.000 0.824 421 A CB 1.025 20.015 19.000 -0.016 0.000 1.322 421 A HN -0.003 nan 8.150 nan 0.000 0.510 422 S N 1.012 116.647 115.700 -0.109 0.000 2.482 422 S HA 0.715 5.187 4.470 0.003 0.000 0.303 422 S C 0.166 174.660 174.600 -0.176 0.000 1.091 422 S CA -0.484 57.637 58.200 -0.132 0.000 1.057 422 S CB 0.757 63.907 63.200 -0.084 0.000 1.031 422 S HN 0.576 nan 8.310 nan 0.000 0.485 423 L N 3.742 124.830 121.223 -0.225 0.000 3.014 423 L HA 0.466 4.808 4.340 0.003 0.000 0.263 423 L C 0.280 177.056 176.870 -0.157 0.000 1.207 423 L CA 0.011 54.695 54.840 -0.261 0.000 1.017 423 L CB 0.355 42.114 42.059 -0.501 0.000 1.360 423 L HN 0.615 nan 8.230 nan 0.000 0.560 424 Q N 0.978 120.713 119.800 -0.109 0.000 2.281 424 Q HA 0.452 4.793 4.340 0.003 0.000 0.263 424 Q C -2.038 173.945 176.000 -0.027 0.000 0.989 424 Q CA -0.145 55.627 55.803 -0.050 0.000 0.852 424 Q CB 3.584 32.289 28.738 -0.055 0.000 1.337 424 Q HN -0.061 nan 8.270 nan 0.000 0.418 425 V N 3.624 123.532 119.914 -0.008 0.000 2.823 425 V HA 0.634 4.756 4.120 0.003 0.000 0.312 425 V C -1.615 174.474 176.094 -0.010 0.000 1.072 425 V CA -0.142 62.144 62.300 -0.023 0.000 0.937 425 V CB 2.377 34.156 31.823 -0.074 0.000 1.013 425 V HN 0.911 nan 8.190 nan 0.000 0.430 426 Q N 3.954 123.760 119.800 0.010 0.000 2.345 426 Q HA 0.504 4.846 4.340 0.003 0.000 0.275 426 Q C -1.706 174.348 176.000 0.090 0.000 1.063 426 Q CA -0.479 55.368 55.803 0.074 0.000 0.819 426 Q CB 3.026 31.833 28.738 0.115 0.000 1.356 426 Q HN 0.704 nan 8.270 nan 0.000 0.418 427 F N 0.799 120.834 119.950 0.141 0.000 2.389 427 F HA 0.122 4.651 4.527 0.004 0.000 0.337 427 F C 1.018 176.979 175.800 0.268 0.000 1.112 427 F CA -0.256 57.854 58.000 0.184 0.000 1.192 427 F CB 0.605 39.658 39.000 0.087 0.000 1.185 427 F HN 0.439 nan 8.300 nan 0.000 0.552 428 H N 3.599 122.984 119.070 0.526 0.000 3.070 428 H HA 0.076 4.633 4.556 0.003 0.000 0.313 428 H C -2.221 173.248 175.328 0.236 0.000 0.997 428 H CA -1.304 54.978 56.048 0.391 0.000 1.438 428 H CB 0.771 30.766 29.762 0.387 0.000 1.455 428 H HN 0.211 nan 8.280 nan 0.000 0.575 429 P HA -0.067 nan 4.420 nan 0.000 0.268 429 P C 0.604 178.033 177.300 0.214 0.000 1.204 429 P CA 0.121 63.311 63.100 0.151 0.000 0.768 429 P CB 0.768 32.491 31.700 0.038 0.000 0.842 430 V N -0.040 119.948 119.914 0.124 0.000 3.548 430 V HA 0.292 4.414 4.120 0.003 0.000 0.279 430 V C 1.741 177.867 176.094 0.054 0.000 1.446 430 V CA 1.171 63.528 62.300 0.095 0.000 1.023 430 V CB -0.473 31.394 31.823 0.072 0.000 0.820 430 V HN 0.519 nan 8.190 nan 0.000 0.438 431 G N 0.933 109.757 108.800 0.039 0.000 2.509 431 G HA2 0.360 4.322 3.960 0.003 0.000 0.218 431 G HA3 0.360 4.322 3.960 0.003 0.000 0.218 431 G C 1.085 176.001 174.900 0.026 0.000 1.124 431 G CA 0.833 45.947 45.100 0.024 0.000 0.776 431 G HN 1.563 nan 8.290 nan 0.000 0.547 432 G N 0.000 108.820 108.800 0.034 0.000 5.446 432 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 432 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 432 G CA 0.000 45.117 45.100 0.029 0.000 0.502 432 G HN 0.000 nan 8.290 nan 0.000 0.925