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 2ah1_1_B DATA FIRST_RESID 74 DATA SEQUENCE EVLTGGHSVS APQENRIYVM DSVFMHLTES RVHVYDYTNG KFLGMVPTAF DATA SEQUENCE NGHVQVSNDG KKIYTMTTYH ERITRGKRSD VVEVWDADKL TFEKEISLPP DATA SEQUENCE KRVQGLNYDG LFRQTTDGKF IVLQNASPAT SIGIVDVAKG DYVEDVTAAA DATA SEQUENCE GcWSVIPQPN RPRSFMTIcG DGGLLTINLG EDGKVASQSR SKQMFSVKDD DATA SEQUENCE PIFIAPALDK DKAHFVSYYG NVYSADFSGD EVKVDGPWSL LNDEDKAKNW DATA SEQUENCE VPGGYNLVGL HRASGRMYVF MHPDGKEGTH KFPAAEIWVM DTKTKQRVAR DATA SEQUENCE IPGRDALSMT IDQQRNLMLT LDGGNVNVYD ISQPEPKLLR TIEGAAEASL DATA SEQUENCE QVQFHPVGGT 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 0.014 0.000 1.382 74 E CA 0.000 56.406 56.400 0.011 0.000 0.976 74 E CB 0.000 29.705 29.700 0.008 0.000 0.812 75 V N 1.997 121.923 119.914 0.020 0.000 2.623 75 V HA 0.299 4.421 4.120 0.003 0.000 0.304 75 V C -0.853 175.263 176.094 0.037 0.000 1.054 75 V CA -0.812 61.504 62.300 0.025 0.000 0.882 75 V CB 1.697 33.535 31.823 0.025 0.000 1.002 75 V HN 0.579 nan 8.190 nan 0.000 0.424 76 L N 5.610 126.856 121.223 0.037 0.000 2.410 76 L HA 0.642 4.984 4.340 0.003 0.000 0.273 76 L C 0.504 177.417 176.870 0.071 0.000 1.144 76 L CA 1.036 55.907 54.840 0.052 0.000 0.863 76 L CB 1.021 43.105 42.059 0.042 0.000 1.140 76 L HN 0.962 nan 8.230 nan 0.000 0.463 77 T N 1.883 116.511 114.554 0.124 0.000 2.907 77 T HA 0.894 5.246 4.350 0.003 0.000 0.292 77 T C 0.069 174.884 174.700 0.191 0.000 1.043 77 T CA -0.258 61.927 62.100 0.141 0.000 1.003 77 T CB 1.574 70.549 68.868 0.179 0.000 1.084 77 T HN 0.786 nan 8.240 nan 0.000 0.483 78 G N -0.973 107.856 108.800 0.049 0.000 2.971 78 G HA2 0.597 4.559 3.960 0.003 0.000 0.235 78 G HA3 0.597 4.559 3.960 0.003 0.000 0.235 78 G C 0.857 175.602 174.900 -0.258 0.000 1.351 78 G CA -0.546 44.568 45.100 0.023 0.000 1.039 78 G HN 1.985 nan 8.290 nan 0.000 0.563 79 G N -1.618 107.095 108.800 -0.146 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 0.347 175.115 174.900 -0.220 0.000 0.981 79 G CA 0.493 45.486 45.100 -0.179 0.000 0.665 79 G HN 0.803 nan 8.290 nan 0.000 0.528 80 H N 0.617 119.705 119.070 0.030 0.000 2.562 80 H HA 0.515 5.073 4.556 0.003 0.000 0.352 80 H C 0.575 175.920 175.328 0.028 0.000 1.125 80 H CA 0.475 56.538 56.048 0.024 0.000 1.379 80 H CB 1.312 31.085 29.762 0.019 0.000 1.464 80 H HN 0.224 nan 8.280 nan 0.000 0.563 81 S N 0.829 116.618 115.700 0.149 0.000 2.617 81 S HA 0.130 4.601 4.470 0.003 0.000 0.269 81 S C 0.408 175.050 174.600 0.069 0.000 1.292 81 S CA -0.911 57.344 58.200 0.091 0.000 1.010 81 S CB 1.235 64.472 63.200 0.061 0.000 0.944 81 S HN 0.309 nan 8.310 nan 0.000 0.536 82 V N 3.017 122.955 119.914 0.040 0.000 2.720 82 V HA -0.045 4.077 4.120 0.003 0.000 0.307 82 V C 1.649 177.733 176.094 -0.017 0.000 1.071 82 V CA 0.832 63.131 62.300 -0.003 0.000 1.199 82 V CB 0.692 32.505 31.823 -0.018 0.000 0.900 82 V HN 1.140 nan 8.190 nan 0.000 0.494 83 S N 3.231 118.908 115.700 -0.038 0.000 2.436 83 S HA 0.175 4.646 4.470 0.003 0.000 0.228 83 S C 0.811 175.383 174.600 -0.047 0.000 1.014 83 S CA 0.392 58.569 58.200 -0.039 0.000 0.950 83 S CB 0.068 63.238 63.200 -0.049 0.000 0.784 83 S HN 1.094 nan 8.310 nan 0.000 0.504 84 A N 2.990 125.772 122.820 -0.064 0.000 2.312 84 A HA 0.747 5.069 4.320 0.003 0.000 0.328 84 A C -2.490 175.050 177.584 -0.074 0.000 1.158 84 A CA -2.223 49.771 52.037 -0.072 0.000 0.821 84 A CB 0.492 19.438 19.000 -0.090 0.000 1.170 84 A HN 0.334 nan 8.150 nan 0.000 0.490 85 P HA 0.084 nan 4.420 nan 0.000 0.272 85 P C 0.195 177.430 177.300 -0.108 0.000 1.240 85 P CA -0.036 63.020 63.100 -0.074 0.000 0.791 85 P CB 0.629 32.297 31.700 -0.052 0.000 0.978 86 Q N 0.562 120.263 119.800 -0.165 0.000 2.152 86 Q HA -0.205 4.137 4.340 0.003 0.000 0.206 86 Q C 1.827 177.734 176.000 -0.154 0.000 0.985 86 Q CA 1.675 57.264 55.803 -0.356 0.000 0.863 86 Q CB -0.141 28.283 28.738 -0.523 0.000 0.904 86 Q HN 0.618 nan 8.270 nan 0.000 0.422 87 E N 0.268 120.453 120.200 -0.025 0.000 2.409 87 E HA -0.158 4.194 4.350 0.003 0.000 0.198 87 E C 0.664 177.373 176.600 0.181 0.000 1.024 87 E CA 0.841 57.302 56.400 0.102 0.000 0.861 87 E CB -0.120 29.624 29.700 0.074 0.000 0.788 87 E HN 0.296 nan 8.360 nan 0.000 0.521 88 N N 0.602 119.331 118.700 0.048 0.000 2.353 88 N HA 0.066 4.808 4.740 0.003 0.000 0.185 88 N C -0.061 175.497 175.510 0.080 0.000 1.098 88 N CA 0.113 53.126 53.050 -0.062 0.000 0.872 88 N CB 0.310 38.693 38.487 -0.175 0.000 0.970 88 N HN 0.143 nan 8.380 nan 0.000 0.467 89 R N 0.727 121.307 120.500 0.134 0.000 2.404 89 R HA 0.521 4.863 4.340 0.003 0.000 0.291 89 R C 0.145 176.479 176.300 0.055 0.000 1.025 89 R CA -0.468 55.642 56.100 0.016 0.000 0.991 89 R CB 1.502 31.743 30.300 -0.097 0.000 1.053 89 R HN 0.119 nan 8.270 nan 0.000 0.479 90 I N -1.648 118.814 120.570 -0.181 0.000 3.042 90 I HA 0.514 4.685 4.170 0.003 0.000 0.310 90 I C -1.375 174.430 176.117 -0.519 0.000 1.117 90 I CA -1.308 59.840 61.300 -0.254 0.000 1.003 90 I CB 2.053 39.912 38.000 -0.235 0.000 1.228 90 I HN 0.441 nan 8.210 nan 0.000 0.443 91 Y N 2.938 123.245 120.300 0.012 0.000 2.326 91 Y HA 0.578 5.129 4.550 0.003 0.000 0.329 91 Y C -0.503 175.404 175.900 0.011 0.000 0.973 91 Y CA -0.927 57.188 58.100 0.024 0.000 1.162 91 Y CB 2.142 40.603 38.460 0.002 0.000 1.147 91 Y HN 0.269 nan 8.280 nan 0.000 0.456 92 V N 5.217 125.223 119.914 0.154 0.000 2.333 92 V HA 0.223 4.345 4.120 0.003 0.000 0.274 92 V C -0.036 176.079 176.094 0.034 0.000 1.028 92 V CA -0.715 61.642 62.300 0.096 0.000 0.851 92 V CB 1.061 32.975 31.823 0.151 0.000 1.000 92 V HN 0.702 nan 8.190 nan 0.000 0.456 93 M N 4.871 124.459 119.600 -0.020 0.000 2.193 93 M HA 0.325 4.807 4.480 0.003 0.000 0.342 93 M C -0.360 175.856 176.300 -0.139 0.000 1.413 93 M CA -0.166 55.081 55.300 -0.088 0.000 1.191 93 M CB 0.063 32.605 32.600 -0.097 0.000 1.633 93 M HN 0.571 nan 8.290 nan 0.000 0.458 94 D N 2.344 122.622 120.400 -0.203 0.000 2.380 94 D HA 0.176 4.817 4.640 0.003 0.000 0.230 94 D C 0.841 177.044 176.300 -0.162 0.000 1.154 94 D CA 0.154 54.035 54.000 -0.198 0.000 0.859 94 D CB 1.023 41.629 40.800 -0.324 0.000 1.045 94 D HN 0.748 nan 8.370 nan 0.000 0.495 95 S N 2.167 117.788 115.700 -0.130 0.000 2.423 95 S HA -0.125 4.347 4.470 0.003 0.000 0.231 95 S C 1.112 175.677 174.600 -0.057 0.000 1.014 95 S CA 0.450 58.585 58.200 -0.109 0.000 0.965 95 S CB -0.420 62.731 63.200 -0.081 0.000 0.785 95 S HN 0.514 nan 8.310 nan 0.000 0.495 96 V N 1.618 121.519 119.914 -0.021 0.000 5.830 96 V HA -0.235 3.887 4.120 0.003 0.000 0.274 96 V C 0.782 176.894 176.094 0.029 0.000 0.632 96 V CA 0.961 63.275 62.300 0.023 0.000 0.594 96 V CB -3.032 28.812 31.823 0.036 0.000 0.249 96 V HN 0.605 nan 8.190 nan 0.000 0.697 97 F N 0.618 120.505 119.950 -0.105 0.000 2.202 97 F HA -0.194 4.327 4.527 -0.011 0.000 0.301 97 F C 2.079 177.800 175.800 -0.131 0.000 1.082 97 F CA 2.435 60.364 58.000 -0.118 0.000 1.313 97 F CB 0.072 39.002 39.000 -0.117 0.000 1.024 97 F HN 0.342 nan 8.300 nan 0.000 0.495 98 M N -1.026 118.516 119.600 -0.097 0.000 2.374 98 M HA -0.124 4.358 4.480 0.003 0.000 0.264 98 M C 0.095 175.921 176.300 -0.789 0.000 1.067 98 M CA 1.441 56.522 55.300 -0.365 0.000 1.103 98 M CB -0.877 31.546 32.600 -0.295 0.000 1.402 98 M HN 0.129 nan 8.290 nan 0.000 0.444 99 H N -0.577 118.450 119.070 -0.071 0.000 2.597 99 H HA 0.177 4.736 4.556 0.005 0.000 0.225 99 H C 0.628 175.922 175.328 -0.058 0.000 1.422 99 H CA -0.385 55.631 56.048 -0.052 0.000 1.335 99 H CB 0.247 29.999 29.762 -0.017 0.000 1.783 99 H HN 0.092 nan 8.280 nan 0.000 0.513 100 L N 1.991 123.170 121.223 -0.073 0.000 2.362 100 L HA -0.074 4.268 4.340 0.003 0.000 0.219 100 L C 2.242 179.102 176.870 -0.017 0.000 1.134 100 L CA 1.708 56.466 54.840 -0.137 0.000 0.807 100 L CB -0.326 41.533 42.059 -0.333 0.000 0.927 100 L HN 0.418 nan 8.230 nan 0.000 0.447 101 T N -4.133 110.520 114.554 0.166 0.000 3.113 101 T HA -0.098 4.254 4.350 0.003 0.000 0.263 101 T C 1.222 175.987 174.700 0.108 0.000 1.143 101 T CA 0.852 63.084 62.100 0.220 0.000 1.090 101 T CB -0.295 68.690 68.868 0.196 0.000 0.922 101 T HN 0.506 nan 8.240 nan 0.000 0.521 102 E N 1.855 122.097 120.200 0.070 0.000 2.989 102 E HA 0.223 4.575 4.350 0.003 0.000 0.207 102 E C -0.087 176.521 176.600 0.013 0.000 0.989 102 E CA -0.372 56.058 56.400 0.049 0.000 1.186 102 E CB 0.475 30.209 29.700 0.058 0.000 1.141 102 E HN 0.637 nan 8.360 nan 0.000 0.454 103 S N 1.284 116.964 115.700 -0.034 0.000 2.576 103 S HA 0.243 4.714 4.470 0.003 0.000 0.272 103 S C 0.214 174.764 174.600 -0.083 0.000 1.352 103 S CA -0.430 57.721 58.200 -0.082 0.000 1.021 103 S CB 1.071 64.191 63.200 -0.134 0.000 0.887 103 S HN 0.391 nan 8.310 nan 0.000 0.542 104 R N -0.370 120.048 120.500 -0.136 0.000 2.712 104 R HA 0.465 4.807 4.340 0.003 0.000 0.272 104 R C -2.243 173.927 176.300 -0.218 0.000 1.032 104 R CA -0.893 55.120 56.100 -0.144 0.000 0.874 104 R CB 0.425 30.687 30.300 -0.064 0.000 1.256 104 R HN 0.491 nan 8.270 nan 0.000 0.468 105 V N 2.563 122.388 119.914 -0.148 0.000 2.407 105 V HA 0.346 4.468 4.120 0.003 0.000 0.278 105 V C -0.279 175.836 176.094 0.035 0.000 1.037 105 V CA -0.649 61.604 62.300 -0.077 0.000 0.900 105 V CB 0.886 32.691 31.823 -0.029 0.000 0.983 105 V HN 0.561 nan 8.190 nan 0.000 0.459 106 H N 3.071 122.198 119.070 0.094 0.000 2.467 106 H HA 0.517 5.076 4.556 0.005 0.000 0.326 106 H C -0.400 174.886 175.328 -0.070 0.000 1.094 106 H CA -0.701 55.391 56.048 0.073 0.000 1.253 106 H CB 1.830 31.793 29.762 0.334 0.000 1.439 106 H HN 0.398 nan 8.280 nan 0.000 0.479 107 V N 5.453 125.196 119.914 -0.285 0.000 2.370 107 V HA 0.230 4.351 4.120 0.003 0.000 0.279 107 V C -0.492 175.246 176.094 -0.594 0.000 1.029 107 V CA -0.567 61.485 62.300 -0.413 0.000 0.870 107 V CB 0.147 31.745 31.823 -0.375 0.000 0.984 107 V HN 0.607 nan 8.190 nan 0.000 0.451 108 Y N 1.482 121.599 120.300 -0.307 0.000 2.524 108 Y HA 0.447 4.998 4.550 0.002 0.000 0.344 108 Y C 0.143 175.947 175.900 -0.160 0.000 1.012 108 Y CA -0.881 57.107 58.100 -0.187 0.000 1.068 108 Y CB 1.833 40.247 38.460 -0.076 0.000 1.249 108 Y HN 0.553 nan 8.280 nan 0.000 0.468 109 D N 1.513 121.952 120.400 0.065 0.000 2.313 109 D HA 0.013 4.655 4.640 0.003 0.000 0.239 109 D C 0.250 176.564 176.300 0.023 0.000 1.142 109 D CA -0.231 53.760 54.000 -0.015 0.000 0.847 109 D CB 0.706 41.467 40.800 -0.066 0.000 1.082 109 D HN 0.618 nan 8.370 nan 0.000 0.480 110 Y N 1.716 122.031 120.300 0.026 0.000 2.516 110 Y HA -0.027 4.525 4.550 0.003 0.000 0.291 110 Y C 1.961 177.878 175.900 0.027 0.000 1.131 110 Y CA 1.119 59.227 58.100 0.014 0.000 1.281 110 Y CB -0.655 37.817 38.460 0.021 0.000 1.013 110 Y HN 0.290 nan 8.280 nan 0.000 0.554 111 T N -1.447 112.829 114.554 -0.463 0.000 2.985 111 T HA -0.077 4.274 4.350 0.003 0.000 0.266 111 T C 1.036 175.672 174.700 -0.107 0.000 1.076 111 T CA 1.152 63.065 62.100 -0.312 0.000 1.135 111 T CB -0.457 68.183 68.868 -0.381 0.000 0.890 111 T HN 0.608 nan 8.240 nan 0.000 0.480 112 N N -0.375 118.281 118.700 -0.073 0.000 2.082 112 N HA 0.255 4.997 4.740 0.003 0.000 0.228 112 N C 1.318 176.837 175.510 0.016 0.000 1.341 112 N CA 0.340 53.374 53.050 -0.026 0.000 0.873 112 N CB -0.009 38.458 38.487 -0.034 0.000 1.137 112 N HN 0.523 nan 8.380 nan 0.000 0.505 113 G N 0.795 109.623 108.800 0.046 0.000 2.162 113 G HA2 -0.375 3.587 3.960 0.003 0.000 0.260 113 G HA3 -0.375 3.587 3.960 0.003 0.000 0.260 113 G C -0.147 174.897 174.900 0.241 0.000 0.976 113 G CA 0.544 45.707 45.100 0.104 0.000 0.655 113 G HN 0.687 nan 8.290 nan 0.000 0.533 114 K N -0.017 120.482 120.400 0.164 0.000 2.368 114 K HA 0.463 4.785 4.320 0.003 0.000 0.282 114 K C 0.002 176.659 176.600 0.096 0.000 1.035 114 K CA -0.872 55.493 56.287 0.131 0.000 0.973 114 K CB 0.114 32.631 32.500 0.030 0.000 0.957 114 K HN 0.078 nan 8.250 nan 0.000 0.474 115 F N 5.933 125.772 119.950 -0.185 0.000 2.506 115 F HA 0.102 4.630 4.527 0.002 0.000 0.371 115 F C 0.357 175.953 175.800 -0.340 0.000 1.078 115 F CA 0.003 57.653 58.000 -0.584 0.000 1.195 115 F CB 0.444 39.136 39.000 -0.514 0.000 1.099 115 F HN 0.536 nan 8.300 nan 0.000 0.548 116 L N 5.022 125.755 121.223 -0.818 0.000 2.575 116 L HA 0.466 4.808 4.340 0.003 0.000 0.228 116 L C 1.025 177.588 176.870 -0.511 0.000 1.075 116 L CA 0.404 54.949 54.840 -0.492 0.000 0.867 116 L CB -0.255 41.586 42.059 -0.364 0.000 1.097 116 L HN 0.859 nan 8.230 nan 0.000 0.485 117 G N 0.476 108.696 108.800 -0.966 0.000 2.343 117 G HA2 0.351 4.313 3.960 0.003 0.000 0.289 117 G HA3 0.351 4.313 3.960 0.003 0.000 0.289 117 G C -1.518 173.084 174.900 -0.496 0.000 1.295 117 G CA -0.308 44.486 45.100 -0.511 0.000 0.869 117 G HN -0.032 nan 8.290 nan 0.000 0.522 118 M N -1.862 117.680 119.600 -0.096 0.000 2.682 118 M HA 0.786 5.268 4.480 0.003 0.000 0.272 118 M C -1.750 174.542 176.300 -0.014 0.000 1.232 118 M CA -1.102 54.218 55.300 0.034 0.000 0.849 118 M CB 2.170 34.945 32.600 0.292 0.000 1.695 118 M HN 0.710 nan 8.290 nan 0.000 0.481 119 V N 2.020 121.868 119.914 -0.110 0.000 2.443 119 V HA 0.575 4.697 4.120 0.003 0.000 0.293 119 V C -2.326 173.591 176.094 -0.295 0.000 1.021 119 V CA -1.326 60.728 62.300 -0.409 0.000 0.848 119 V CB 1.907 33.304 31.823 -0.710 0.000 0.998 119 V HN 0.717 nan 8.190 nan 0.000 0.424 120 P HA 0.215 nan 4.420 nan 0.000 0.276 120 P C 0.194 177.463 177.300 -0.051 0.000 1.230 120 P CA 0.066 63.145 63.100 -0.034 0.000 0.776 120 P CB 1.054 32.816 31.700 0.104 0.000 0.888 121 T N -0.855 113.672 114.554 -0.046 0.000 3.393 121 T HA 0.538 4.890 4.350 0.003 0.000 0.298 121 T C 0.699 175.349 174.700 -0.083 0.000 1.004 121 T CA 0.267 62.333 62.100 -0.058 0.000 0.956 121 T CB -0.451 68.356 68.868 -0.101 0.000 1.182 121 T HN 0.613 nan 8.240 nan 0.000 0.497 122 A N 1.870 124.664 122.820 -0.044 0.000 5.584 122 A HA -0.165 4.157 4.320 0.003 0.000 0.303 122 A C -0.033 177.540 177.584 -0.018 0.000 1.923 122 A CA 0.771 52.770 52.037 -0.064 0.000 0.717 122 A CB -1.745 17.055 19.000 -0.333 0.000 1.281 122 A HN 1.151 nan 8.150 nan 0.000 0.379 123 F N 2.365 122.222 119.950 -0.154 0.000 2.444 123 F HA 0.482 5.002 4.527 -0.012 0.000 0.360 123 F C 0.984 176.749 175.800 -0.058 0.000 1.106 123 F CA 0.580 58.533 58.000 -0.079 0.000 1.170 123 F CB -0.183 38.790 39.000 -0.045 0.000 1.113 123 F HN 1.002 nan 8.300 nan 0.000 0.521 124 N N 3.688 122.016 118.700 -0.619 0.000 2.688 124 N HA -0.183 4.559 4.740 0.003 0.000 0.258 124 N C -0.141 175.279 175.510 -0.150 0.000 1.016 124 N CA 0.744 53.509 53.050 -0.475 0.000 0.747 124 N CB -0.929 37.137 38.487 -0.703 0.000 0.895 124 N HN 0.994 nan 8.380 nan 0.000 0.543 125 G N 0.669 109.388 108.800 -0.135 0.000 2.544 125 G HA2 0.270 4.232 3.960 0.003 0.000 0.242 125 G HA3 0.270 4.232 3.960 0.003 0.000 0.242 125 G C -0.410 174.463 174.900 -0.045 0.000 1.247 125 G CA -0.250 44.808 45.100 -0.070 0.000 0.840 125 G HN 0.607 nan 8.290 nan 0.000 0.578 126 H N -1.040 117.908 119.070 -0.203 0.000 2.670 126 H HA 0.647 5.202 4.556 -0.001 0.000 0.361 126 H C -0.938 174.350 175.328 -0.066 0.000 1.169 126 H CA -0.667 55.287 56.048 -0.157 0.000 1.198 126 H CB 2.617 32.220 29.762 -0.264 0.000 1.700 126 H HN 0.413 nan 8.280 nan 0.000 0.542 127 V N 1.805 121.876 119.914 0.263 0.000 3.012 127 V HA 0.306 4.427 4.120 0.003 0.000 0.307 127 V C -1.604 174.679 176.094 0.314 0.000 1.166 127 V CA -0.419 62.055 62.300 0.290 0.000 0.974 127 V CB 2.427 34.282 31.823 0.053 0.000 1.040 127 V HN 0.991 nan 8.190 nan 0.000 0.428 128 Q N 3.688 123.605 119.800 0.195 0.000 2.534 128 Q HA 0.800 5.142 4.340 0.003 0.000 0.290 128 Q C -2.139 173.731 176.000 -0.217 0.000 0.991 128 Q CA -0.935 54.846 55.803 -0.037 0.000 0.783 128 Q CB 2.437 31.102 28.738 -0.121 0.000 1.470 128 Q HN 0.492 nan 8.270 nan 0.000 0.406 129 V N 1.639 121.361 119.914 -0.321 0.000 2.547 129 V HA 0.411 4.533 4.120 0.003 0.000 0.299 129 V C 0.189 176.009 176.094 -0.457 0.000 1.040 129 V CA -0.531 61.475 62.300 -0.490 0.000 0.913 129 V CB 1.525 33.010 31.823 -0.564 0.000 0.992 129 V HN 0.914 nan 8.190 nan 0.000 0.449 130 S N 3.206 118.511 115.700 -0.659 0.000 2.558 130 S HA 0.037 4.509 4.470 0.003 0.000 0.288 130 S C 0.989 175.460 174.600 -0.215 0.000 1.318 130 S CA -0.274 57.641 58.200 -0.475 0.000 1.056 130 S CB 0.246 63.144 63.200 -0.503 0.000 0.853 130 S HN 0.694 nan 8.310 nan 0.000 0.505 131 N N 2.365 121.011 118.700 -0.090 0.000 2.192 131 N HA -0.147 4.595 4.740 0.003 0.000 0.188 131 N C 1.131 176.619 175.510 -0.038 0.000 1.013 131 N CA 1.696 54.717 53.050 -0.049 0.000 0.863 131 N CB -0.612 37.870 38.487 -0.010 0.000 0.990 131 N HN 0.954 nan 8.380 nan 0.000 0.430 132 D N -1.122 119.257 120.400 -0.035 0.000 2.363 132 D HA 0.074 4.716 4.640 0.003 0.000 0.226 132 D C 1.229 177.535 176.300 0.009 0.000 1.020 132 D CA 0.775 54.770 54.000 -0.007 0.000 0.892 132 D CB -0.492 40.308 40.800 -0.000 0.000 0.900 132 D HN 0.237 nan 8.370 nan 0.000 0.531 133 G N 0.498 109.277 108.800 -0.034 0.000 2.184 133 G HA2 -0.394 3.567 3.960 0.003 0.000 0.264 133 G HA3 -0.394 3.567 3.960 0.003 0.000 0.264 133 G C 1.092 176.070 174.900 0.130 0.000 0.975 133 G CA 0.604 45.734 45.100 0.050 0.000 0.642 133 G HN 0.481 nan 8.290 nan 0.000 0.536 134 K N -0.751 119.662 120.400 0.022 0.000 2.262 134 K HA 0.132 4.454 4.320 0.003 0.000 0.200 134 K C 0.787 177.390 176.600 0.006 0.000 1.049 134 K CA 0.650 56.961 56.287 0.040 0.000 0.979 134 K CB 0.130 32.642 32.500 0.021 0.000 0.773 134 K HN 0.166 nan 8.250 nan 0.000 0.474 135 K N 0.812 121.142 120.400 -0.116 0.000 2.435 135 K HA 0.430 4.751 4.320 0.003 0.000 0.251 135 K C -0.608 175.790 176.600 -0.337 0.000 0.954 135 K CA -0.585 55.611 56.287 -0.152 0.000 0.820 135 K CB 2.192 34.616 32.500 -0.128 0.000 1.292 135 K HN -0.086 nan 8.250 nan 0.000 0.436 136 I N 2.274 122.743 120.570 -0.169 0.000 2.354 136 I HA 0.310 4.482 4.170 0.003 0.000 0.292 136 I C -0.538 175.584 176.117 0.008 0.000 0.989 136 I CA -0.836 60.334 61.300 -0.217 0.000 1.188 136 I CB 0.734 38.651 38.000 -0.138 0.000 1.342 136 I HN 0.362 nan 8.210 nan 0.000 0.457 137 Y N 4.129 124.474 120.300 0.075 0.000 2.328 137 Y HA 0.421 4.972 4.550 0.002 0.000 0.337 137 Y C 0.802 176.905 175.900 0.339 0.000 1.008 137 Y CA -0.965 57.268 58.100 0.222 0.000 1.129 137 Y CB 1.786 40.332 38.460 0.143 0.000 1.185 137 Y HN 0.511 nan 8.280 nan 0.000 0.476 138 T N 1.304 116.154 114.554 0.492 0.000 2.942 138 T HA 0.685 5.036 4.350 0.003 0.000 0.289 138 T C -0.699 174.070 174.700 0.114 0.000 1.044 138 T CA -1.032 61.228 62.100 0.268 0.000 1.023 138 T CB 2.200 71.134 68.868 0.110 0.000 1.123 138 T HN 0.698 nan 8.240 nan 0.000 0.512 139 M N 1.939 121.389 119.600 -0.250 0.000 2.327 139 M HA 0.591 5.073 4.480 0.003 0.000 0.298 139 M C -1.184 174.993 176.300 -0.205 0.000 1.065 139 M CA -0.154 54.920 55.300 -0.376 0.000 0.916 139 M CB 1.965 33.952 32.600 -1.021 0.000 1.630 139 M HN 1.041 nan 8.290 nan 0.000 0.442 140 T N 1.538 116.019 114.554 -0.121 0.000 2.711 140 T HA 0.623 4.974 4.350 0.003 0.000 0.302 140 T C -1.566 173.052 174.700 -0.137 0.000 1.373 140 T CA -0.311 61.707 62.100 -0.138 0.000 1.000 140 T CB 2.188 70.932 68.868 -0.208 0.000 1.483 140 T HN 0.686 nan 8.240 nan 0.000 0.499 141 T N 2.117 116.574 114.554 -0.161 0.000 2.848 141 T HA 0.689 5.041 4.350 0.003 0.000 0.285 141 T C -1.581 172.954 174.700 -0.276 0.000 0.995 141 T CA -0.235 61.787 62.100 -0.130 0.000 0.970 141 T CB 0.534 69.419 68.868 0.030 0.000 0.976 141 T HN 0.435 nan 8.240 nan 0.000 0.441 142 Y N 1.499 121.754 120.300 -0.076 0.000 2.528 142 Y HA 0.554 5.108 4.550 0.006 0.000 0.335 142 Y C 0.875 176.621 175.900 -0.257 0.000 1.093 142 Y CA -1.018 57.044 58.100 -0.063 0.000 1.134 142 Y CB 1.513 39.951 38.460 -0.037 0.000 1.253 142 Y HN 0.573 nan 8.280 nan 0.000 0.478 143 H N 0.185 119.340 119.070 0.142 0.000 2.821 143 H HA 0.203 4.759 4.556 -0.001 0.000 0.373 143 H C -0.014 175.348 175.328 0.056 0.000 1.165 143 H CA -0.629 55.455 56.048 0.060 0.000 1.154 143 H CB 2.170 31.928 29.762 -0.007 0.000 1.765 143 H HN 0.801 nan 8.280 nan 0.000 0.549 144 E N 0.781 121.066 120.200 0.142 0.000 2.130 144 E HA -0.151 4.201 4.350 0.003 0.000 0.196 144 E C 0.566 177.205 176.600 0.066 0.000 0.998 144 E CA 1.064 57.507 56.400 0.072 0.000 0.806 144 E CB 0.329 30.055 29.700 0.043 0.000 0.738 144 E HN 0.216 nan 8.360 nan 0.000 0.459 145 R N -0.436 120.108 120.500 0.074 0.000 2.690 145 R HA 0.276 4.618 4.340 0.003 0.000 0.419 145 R C 0.687 177.008 176.300 0.036 0.000 1.090 145 R CA -0.112 56.013 56.100 0.043 0.000 1.064 145 R CB 0.136 30.446 30.300 0.017 0.000 1.391 145 R HN 0.207 nan 8.270 nan 0.000 0.586 146 I N -0.853 119.767 120.570 0.083 0.000 4.713 146 I HA -0.464 3.708 4.170 0.003 0.000 0.044 146 I C 1.368 177.432 176.117 -0.087 0.000 0.627 146 I CA 2.469 63.805 61.300 0.060 0.000 0.714 146 I CB -1.468 36.559 38.000 0.044 0.000 0.668 146 I HN 0.242 nan 8.210 nan 0.000 0.156 147 T N 0.484 114.968 114.554 -0.116 0.000 3.086 147 T HA 0.342 4.694 4.350 0.003 0.000 0.250 147 T C 0.392 174.969 174.700 -0.204 0.000 1.074 147 T CA 0.337 62.319 62.100 -0.197 0.000 0.988 147 T CB -0.085 68.712 68.868 -0.120 0.000 0.988 147 T HN 0.748 nan 8.240 nan 0.000 0.530 148 R N -0.763 119.649 120.500 -0.146 0.000 2.752 148 R HA 0.671 5.013 4.340 0.003 0.000 0.271 148 R C -0.101 176.187 176.300 -0.021 0.000 1.026 148 R CA -0.608 55.430 56.100 -0.103 0.000 0.901 148 R CB 0.497 30.763 30.300 -0.058 0.000 1.243 148 R HN 0.357 nan 8.270 nan 0.000 0.463 149 G N 0.908 109.716 108.800 0.015 0.000 2.710 149 G HA2 -0.187 3.775 3.960 0.003 0.000 0.668 149 G HA3 -0.187 3.775 3.960 0.003 0.000 0.668 149 G C -1.209 173.773 174.900 0.136 0.000 1.320 149 G CA -0.235 44.902 45.100 0.062 0.000 0.860 149 G HN 0.784 nan 8.290 nan 0.000 0.538 150 K N 0.102 120.558 120.400 0.093 0.000 2.448 150 K HA 0.285 4.607 4.320 0.003 0.000 0.278 150 K C 0.961 177.593 176.600 0.053 0.000 1.009 150 K CA -0.193 56.140 56.287 0.075 0.000 0.995 150 K CB 0.337 32.853 32.500 0.026 0.000 0.917 150 K HN 0.665 nan 8.250 nan 0.000 0.481 151 R N 2.035 122.524 120.500 -0.018 0.000 2.390 151 R HA 0.107 4.449 4.340 0.003 0.000 0.291 151 R C -1.101 175.094 176.300 -0.176 0.000 1.070 151 R CA -0.078 55.828 56.100 -0.324 0.000 1.014 151 R CB 0.798 30.936 30.300 -0.270 0.000 1.007 151 R HN 0.498 nan 8.270 nan 0.000 0.466 152 S N 3.520 119.123 115.700 -0.162 0.000 2.707 152 S HA 0.201 4.673 4.470 0.003 0.000 0.312 152 S C -1.507 173.094 174.600 0.002 0.000 1.116 152 S CA -0.909 57.270 58.200 -0.036 0.000 1.078 152 S CB 1.358 64.577 63.200 0.031 0.000 0.997 152 S HN 0.569 nan 8.310 nan 0.000 0.477 153 D N 2.627 123.009 120.400 -0.031 0.000 2.256 153 D HA 0.529 5.171 4.640 0.003 0.000 0.250 153 D C 0.066 176.381 176.300 0.025 0.000 1.093 153 D CA -0.112 53.876 54.000 -0.019 0.000 0.882 153 D CB 1.513 42.278 40.800 -0.058 0.000 1.185 153 D HN 0.380 nan 8.370 nan 0.000 0.437 154 V N -0.856 119.096 119.914 0.063 0.000 3.114 154 V HA 0.659 4.781 4.120 0.003 0.000 0.308 154 V C -0.708 175.451 176.094 0.107 0.000 1.168 154 V CA -0.927 61.442 62.300 0.115 0.000 1.015 154 V CB 1.871 33.827 31.823 0.223 0.000 1.050 154 V HN 0.185 nan 8.190 nan 0.000 0.433 155 V N 1.979 121.983 119.914 0.150 0.000 2.472 155 V HA 0.553 4.674 4.120 0.003 0.000 0.290 155 V C -0.016 176.246 176.094 0.279 0.000 1.037 155 V CA -0.252 62.171 62.300 0.205 0.000 0.908 155 V CB 1.447 33.395 31.823 0.209 0.000 0.985 155 V HN 1.041 nan 8.190 nan 0.000 0.454 156 E N 2.810 123.246 120.200 0.393 0.000 2.195 156 E HA 0.571 4.923 4.350 0.003 0.000 0.271 156 E C -1.418 175.498 176.600 0.528 0.000 0.923 156 E CA -0.729 55.977 56.400 0.511 0.000 0.790 156 E CB 2.608 32.798 29.700 0.816 0.000 1.155 156 E HN 0.408 nan 8.360 nan 0.000 0.402 157 V N 2.820 122.914 119.914 0.301 0.000 2.370 157 V HA 0.302 4.424 4.120 0.003 0.000 0.279 157 V C -0.971 175.190 176.094 0.111 0.000 1.029 157 V CA -0.657 61.822 62.300 0.297 0.000 0.870 157 V CB 0.216 32.130 31.823 0.152 0.000 0.984 157 V HN 0.593 nan 8.190 nan 0.000 0.451 158 W N 1.909 123.252 121.300 0.071 0.000 2.666 158 W HA 0.473 5.135 4.660 0.003 0.000 0.334 158 W C -0.078 176.449 176.519 0.012 0.000 1.051 158 W CA -0.910 56.463 57.345 0.047 0.000 1.224 158 W CB 1.195 30.718 29.460 0.105 0.000 1.405 158 W HN 0.565 nan 8.180 nan 0.000 0.513 159 D N 1.201 121.720 120.400 0.199 0.000 2.383 159 D HA 0.334 4.976 4.640 0.003 0.000 0.252 159 D C 1.071 177.486 176.300 0.191 0.000 1.166 159 D CA 0.439 54.522 54.000 0.138 0.000 0.879 159 D CB 1.541 42.391 40.800 0.083 0.000 1.164 159 D HN 0.427 nan 8.370 nan 0.000 0.462 160 A N 3.727 126.638 122.820 0.153 0.000 1.930 160 A HA -0.144 4.178 4.320 0.003 0.000 0.217 160 A C 1.654 179.353 177.584 0.191 0.000 1.175 160 A CA 1.224 53.381 52.037 0.201 0.000 0.627 160 A CB -0.158 19.002 19.000 0.268 0.000 0.815 160 A HN 0.658 nan 8.150 nan 0.000 0.443 161 D N -0.654 119.826 120.400 0.134 0.000 2.240 161 D HA -0.004 4.638 4.640 0.003 0.000 0.206 161 D C 1.603 177.961 176.300 0.097 0.000 0.963 161 D CA 0.784 54.839 54.000 0.093 0.000 0.863 161 D CB -0.047 40.788 40.800 0.059 0.000 0.973 161 D HN 0.194 nan 8.370 nan 0.000 0.501 162 K N 0.378 120.844 120.400 0.110 0.000 2.379 162 K HA 0.179 4.501 4.320 0.003 0.000 0.194 162 K C 0.653 177.356 176.600 0.171 0.000 1.031 162 K CA -0.161 56.195 56.287 0.115 0.000 1.037 162 K CB 0.589 33.141 32.500 0.086 0.000 0.824 162 K HN 0.162 nan 8.250 nan 0.000 0.516 163 L N 2.538 123.898 121.223 0.227 0.000 3.739 163 L HA -0.222 4.120 4.340 0.003 0.000 0.442 163 L C -0.274 176.918 176.870 0.536 0.000 1.241 163 L CA 0.753 55.802 54.840 0.348 0.000 0.819 163 L CB -2.265 39.929 42.059 0.225 0.000 1.679 163 L HN 0.223 nan 8.230 nan 0.000 0.889 164 T N -3.165 111.647 114.554 0.429 0.000 2.887 164 T HA 0.587 4.939 4.350 0.003 0.000 0.288 164 T C -0.465 174.083 174.700 -0.253 0.000 1.021 164 T CA -0.798 61.408 62.100 0.177 0.000 1.000 164 T CB 2.310 71.211 68.868 0.056 0.000 1.034 164 T HN 0.145 nan 8.240 nan 0.000 0.467 165 F N 1.665 120.981 119.950 -1.057 0.000 2.495 165 F HA 0.338 4.867 4.527 0.002 0.000 0.365 165 F C 1.031 176.481 175.800 -0.583 0.000 1.090 165 F CA -0.149 57.023 58.000 -1.379 0.000 1.235 165 F CB 0.688 38.952 39.000 -1.226 0.000 1.119 165 F HN 0.836 nan 8.300 nan 0.000 0.562 166 E N 3.043 122.445 120.200 -1.330 0.000 2.354 166 E HA 0.132 4.484 4.350 0.003 0.000 0.203 166 E C -0.377 175.562 176.600 -1.103 0.000 0.841 166 E CA -0.143 55.706 56.400 -0.918 0.000 1.046 166 E CB 0.606 30.048 29.700 -0.430 0.000 1.040 166 E HN 0.447 nan 8.360 nan 0.000 0.504 167 K N 1.169 120.859 120.400 -1.184 0.000 2.543 167 K HA 0.205 4.527 4.320 0.003 0.000 0.255 167 K C -1.862 174.634 176.600 -0.173 0.000 0.934 167 K CA -0.335 55.644 56.287 -0.514 0.000 0.810 167 K CB 2.414 34.785 32.500 -0.216 0.000 1.315 167 K HN -0.096 nan 8.250 nan 0.000 0.433 168 E N 4.956 125.255 120.200 0.165 0.000 2.151 168 E HA 0.340 4.692 4.350 0.003 0.000 0.275 168 E C -1.058 175.630 176.600 0.147 0.000 0.936 168 E CA -0.648 55.919 56.400 0.277 0.000 0.777 168 E CB 0.999 30.888 29.700 0.314 0.000 1.108 168 E HN 0.453 nan 8.360 nan 0.000 0.401 169 I N 3.450 124.105 120.570 0.142 0.000 2.362 169 I HA 0.181 4.353 4.170 0.003 0.000 0.289 169 I C -0.178 176.003 176.117 0.107 0.000 0.994 169 I CA -0.683 60.682 61.300 0.108 0.000 1.158 169 I CB 1.862 39.921 38.000 0.099 0.000 1.315 169 I HN 0.411 nan 8.210 nan 0.000 0.451 170 S N 7.139 122.887 115.700 0.080 0.000 2.531 170 S HA 0.464 4.936 4.470 0.003 0.000 0.279 170 S C -0.067 174.530 174.600 -0.005 0.000 1.305 170 S CA -0.421 57.803 58.200 0.040 0.000 1.058 170 S CB 0.457 63.670 63.200 0.022 0.000 0.899 170 S HN 0.330 nan 8.310 nan 0.000 0.493 171 L N 4.182 125.361 121.223 -0.074 0.000 2.313 171 L HA 0.566 4.908 4.340 0.003 0.000 0.268 171 L C -2.045 174.641 176.870 -0.307 0.000 1.010 171 L CA -2.623 52.062 54.840 -0.258 0.000 0.814 171 L CB 0.970 42.934 42.059 -0.158 0.000 1.304 171 L HN 0.369 nan 8.230 nan 0.000 0.441 172 P HA 0.110 nan 4.420 nan 0.000 0.272 172 P C -2.515 174.683 177.300 -0.170 0.000 1.223 172 P CA -1.407 61.521 63.100 -0.286 0.000 0.784 172 P CB -0.098 31.412 31.700 -0.318 0.000 0.923 173 P HA 0.081 nan 4.420 nan 0.000 0.225 173 P C 0.071 177.351 177.300 -0.034 0.000 1.768 173 P CA 0.265 63.327 63.100 -0.065 0.000 0.943 173 P CB -0.619 31.051 31.700 -0.050 0.000 1.936 174 K N -0.018 120.360 120.400 -0.037 0.000 2.702 174 K HA 0.168 4.489 4.320 0.003 0.000 0.182 174 K C 0.205 176.809 176.600 0.006 0.000 1.167 174 K CA -0.746 55.542 56.287 0.002 0.000 1.128 174 K CB 0.052 32.559 32.500 0.012 0.000 0.838 174 K HN -0.050 nan 8.250 nan 0.000 0.491 175 R N 0.569 121.055 120.500 -0.023 0.000 2.679 175 R HA 0.168 4.510 4.340 0.003 0.000 0.268 175 R C 0.060 176.349 176.300 -0.018 0.000 1.044 175 R CA -0.495 55.581 56.100 -0.040 0.000 1.105 175 R CB 0.353 30.602 30.300 -0.086 0.000 0.989 175 R HN 0.034 nan 8.270 nan 0.000 0.447 176 V N 3.129 123.016 119.914 -0.045 0.000 2.540 176 V HA 0.004 4.126 4.120 0.003 0.000 0.297 176 V C -0.357 175.746 176.094 0.014 0.000 1.024 176 V CA 0.493 62.813 62.300 0.033 0.000 1.105 176 V CB 0.329 32.158 31.823 0.010 0.000 0.938 176 V HN 0.845 nan 8.190 nan 0.000 0.482 177 Q N 5.475 125.362 119.800 0.144 0.000 2.372 177 Q HA 0.708 5.050 4.340 0.003 0.000 0.259 177 Q C 0.100 176.251 176.000 0.250 0.000 0.993 177 Q CA 0.106 56.026 55.803 0.195 0.000 0.854 177 Q CB 1.769 30.674 28.738 0.278 0.000 1.231 177 Q HN 1.068 nan 8.270 nan 0.000 0.462 178 G N 1.333 110.308 108.800 0.292 0.000 2.349 178 G HA2 0.276 4.238 3.960 0.003 0.000 0.294 178 G HA3 0.276 4.238 3.960 0.003 0.000 0.294 178 G C -1.278 173.805 174.900 0.306 0.000 1.380 178 G CA -1.034 44.257 45.100 0.317 0.000 0.811 178 G HN 0.412 nan 8.290 nan 0.000 0.519 179 L N 0.543 121.907 121.223 0.236 0.000 2.473 179 L HA 0.197 4.539 4.340 0.003 0.000 0.268 179 L C 0.525 177.422 176.870 0.045 0.000 1.215 179 L CA -0.565 54.296 54.840 0.035 0.000 0.823 179 L CB 0.357 42.364 42.059 -0.087 0.000 1.099 179 L HN 0.451 nan 8.230 nan 0.000 0.483 180 N N 1.667 120.236 118.700 -0.218 0.000 3.254 180 N HA 0.086 4.828 4.740 0.003 0.000 0.308 180 N C -0.808 174.666 175.510 -0.060 0.000 1.281 180 N CA 0.043 52.948 53.050 -0.242 0.000 1.212 180 N CB -0.139 38.132 38.487 -0.361 0.000 1.478 180 N HN 0.358 nan 8.380 nan 0.000 0.548 181 Y N 0.605 121.003 120.300 0.164 0.000 2.511 181 Y HA -0.046 4.501 4.550 -0.005 0.000 0.332 181 Y C 1.748 177.754 175.900 0.177 0.000 1.177 181 Y CA -0.249 57.971 58.100 0.199 0.000 1.422 181 Y CB 0.728 39.342 38.460 0.256 0.000 1.271 181 Y HN 0.177 nan 8.280 nan 0.000 0.550 182 D N 2.525 123.104 120.400 0.298 0.000 2.133 182 D HA -0.165 4.477 4.640 0.003 0.000 0.195 182 D C 2.124 178.540 176.300 0.194 0.000 0.997 182 D CA 1.691 55.818 54.000 0.212 0.000 0.840 182 D CB -0.430 40.469 40.800 0.165 0.000 0.947 182 D HN 0.896 nan 8.370 nan 0.000 0.452 183 G N -0.057 108.855 108.800 0.187 0.000 2.776 183 G HA2 -0.078 3.884 3.960 0.003 0.000 0.209 183 G HA3 -0.078 3.884 3.960 0.003 0.000 0.209 183 G C 1.442 176.338 174.900 -0.006 0.000 1.145 183 G CA -0.026 45.121 45.100 0.078 0.000 0.791 183 G HN 0.271 nan 8.290 nan 0.000 0.530 184 L N -1.303 119.967 121.223 0.078 0.000 2.509 184 L HA 0.373 4.715 4.340 0.003 0.000 0.222 184 L C 0.111 177.042 176.870 0.101 0.000 1.123 184 L CA 0.088 54.921 54.840 -0.011 0.000 0.856 184 L CB 0.264 42.365 42.059 0.071 0.000 0.985 184 L HN 0.165 nan 8.230 nan 0.000 0.456 185 F N 0.993 120.933 119.950 -0.017 0.000 3.287 185 F HA 0.453 4.983 4.527 0.005 0.000 0.379 185 F C -0.467 175.340 175.800 0.013 0.000 1.268 185 F CA -0.788 57.207 58.000 -0.008 0.000 1.220 185 F CB 0.396 39.436 39.000 0.067 0.000 1.687 185 F HN -0.239 nan 8.300 nan 0.000 0.648 186 R N 2.821 123.182 120.500 -0.231 0.000 3.045 186 R HA 0.612 4.954 4.340 0.003 0.000 0.245 186 R C -1.090 175.054 176.300 -0.261 0.000 1.333 186 R CA -0.805 55.164 56.100 -0.219 0.000 1.036 186 R CB 2.012 32.233 30.300 -0.131 0.000 1.340 186 R HN 0.702 nan 8.270 nan 0.000 0.488 187 Q N -0.735 118.976 119.800 -0.149 0.000 2.456 187 Q HA 0.434 4.776 4.340 0.003 0.000 0.284 187 Q C -0.875 175.114 176.000 -0.019 0.000 1.061 187 Q CA -0.901 54.850 55.803 -0.088 0.000 0.799 187 Q CB 1.706 30.422 28.738 -0.036 0.000 1.445 187 Q HN 0.615 nan 8.270 nan 0.000 0.411 188 T N -1.088 113.495 114.554 0.049 0.000 2.856 188 T HA 0.096 4.447 4.350 0.003 0.000 0.306 188 T C 1.012 175.758 174.700 0.076 0.000 1.062 188 T CA 0.347 62.512 62.100 0.109 0.000 1.083 188 T CB 0.716 69.711 68.868 0.212 0.000 0.984 188 T HN 0.618 nan 8.240 nan 0.000 0.542 189 T N 1.437 116.041 114.554 0.082 0.000 2.759 189 T HA -0.139 4.213 4.350 0.003 0.000 0.269 189 T C 1.563 176.294 174.700 0.052 0.000 1.042 189 T CA 1.760 63.898 62.100 0.063 0.000 1.140 189 T CB -0.576 68.335 68.868 0.071 0.000 0.864 189 T HN 0.939 nan 8.240 nan 0.000 0.455 190 D N 0.594 121.030 120.400 0.061 0.000 2.363 190 D HA 0.135 4.777 4.640 0.003 0.000 0.226 190 D C 1.571 177.876 176.300 0.009 0.000 1.020 190 D CA 0.800 54.823 54.000 0.037 0.000 0.892 190 D CB -0.902 39.925 40.800 0.045 0.000 0.900 190 D HN 0.455 nan 8.370 nan 0.000 0.531 191 G N 0.702 109.511 108.800 0.015 0.000 2.189 191 G HA2 -0.365 3.597 3.960 0.003 0.000 0.267 191 G HA3 -0.365 3.597 3.960 0.003 0.000 0.267 191 G C 1.196 176.053 174.900 -0.072 0.000 0.975 191 G CA 0.595 45.695 45.100 0.001 0.000 0.644 191 G HN 0.372 nan 8.290 nan 0.000 0.537 192 K N -0.850 119.451 120.400 -0.165 0.000 2.365 192 K HA 0.267 4.589 4.320 0.003 0.000 0.197 192 K C 0.362 176.458 176.600 -0.840 0.000 1.042 192 K CA 0.601 56.598 56.287 -0.484 0.000 0.987 192 K CB 0.178 32.323 32.500 -0.592 0.000 0.779 192 K HN 0.468 nan 8.250 nan 0.000 0.484 193 F N 0.160 120.085 119.950 -0.041 0.000 2.556 193 F HA 0.422 4.950 4.527 0.003 0.000 0.314 193 F C 0.169 175.893 175.800 -0.127 0.000 1.106 193 F CA -1.038 56.914 58.000 -0.079 0.000 0.911 193 F CB 1.447 40.416 39.000 -0.051 0.000 1.190 193 F HN -0.317 nan 8.300 nan 0.000 0.448 194 I N 3.458 124.019 120.570 -0.014 0.000 2.396 194 I HA 0.430 4.602 4.170 0.003 0.000 0.292 194 I C -0.822 175.242 176.117 -0.088 0.000 0.999 194 I CA -0.728 60.491 61.300 -0.136 0.000 1.310 194 I CB 1.298 39.157 38.000 -0.236 0.000 1.404 194 I HN 0.226 nan 8.210 nan 0.000 0.496 195 V N 7.376 127.185 119.914 -0.175 0.000 2.443 195 V HA 0.470 4.592 4.120 0.003 0.000 0.293 195 V C -0.418 175.560 176.094 -0.193 0.000 1.021 195 V CA -0.596 61.541 62.300 -0.271 0.000 0.848 195 V CB 1.435 32.921 31.823 -0.562 0.000 0.998 195 V HN 0.541 nan 8.190 nan 0.000 0.424 196 L N 2.251 123.417 121.223 -0.096 0.000 2.350 196 L HA 0.900 5.242 4.340 0.003 0.000 0.260 196 L C -0.643 176.175 176.870 -0.086 0.000 1.015 196 L CA -0.988 53.857 54.840 0.008 0.000 0.821 196 L CB 1.872 44.046 42.059 0.192 0.000 1.370 196 L HN 0.455 nan 8.230 nan 0.000 0.416 197 Q N 1.675 121.382 119.800 -0.154 0.000 2.267 197 Q HA 0.472 4.814 4.340 0.003 0.000 0.255 197 Q C -1.194 174.729 176.000 -0.128 0.000 0.923 197 Q CA 0.226 55.879 55.803 -0.250 0.000 0.925 197 Q CB 0.883 29.265 28.738 -0.594 0.000 1.195 197 Q HN 0.727 nan 8.270 nan 0.000 0.417 198 N N 1.819 120.498 118.700 -0.036 0.000 2.430 198 N HA 0.797 5.539 4.740 0.003 0.000 0.298 198 N C -1.564 174.027 175.510 0.134 0.000 1.130 198 N CA -0.362 52.715 53.050 0.044 0.000 0.894 198 N CB 1.954 40.483 38.487 0.071 0.000 1.209 198 N HN 0.618 nan 8.380 nan 0.000 0.503 199 A N -0.057 122.855 122.820 0.154 0.000 2.456 199 A HA 0.422 4.743 4.320 0.003 0.000 0.288 199 A C 0.170 177.829 177.584 0.125 0.000 1.042 199 A CA -0.570 51.587 52.037 0.201 0.000 0.738 199 A CB 0.499 19.693 19.000 0.323 0.000 1.266 199 A HN 0.605 nan 8.150 nan 0.000 0.407 200 S N 1.809 117.567 115.700 0.097 0.000 2.540 200 S HA 0.203 4.675 4.470 0.003 0.000 0.222 200 S C -0.528 174.104 174.600 0.053 0.000 1.008 200 S CA 0.531 58.771 58.200 0.066 0.000 0.939 200 S CB -0.376 62.854 63.200 0.051 0.000 0.865 200 S HN 0.606 nan 8.310 nan 0.000 0.499 201 P HA 0.463 nan 4.420 nan 0.000 0.261 201 P C 0.341 177.684 177.300 0.072 0.000 1.268 201 P CA 0.004 63.142 63.100 0.063 0.000 0.833 201 P CB -0.096 31.625 31.700 0.035 0.000 1.231 202 A N 1.468 124.326 122.820 0.063 0.000 2.565 202 A HA 0.322 4.644 4.320 0.003 0.000 0.237 202 A C 0.762 178.410 177.584 0.107 0.000 1.053 202 A CA 0.401 52.480 52.037 0.069 0.000 0.755 202 A CB -0.352 18.681 19.000 0.055 0.000 0.980 202 A HN 0.403 nan 8.150 nan 0.000 0.506 203 T N 0.339 114.971 114.554 0.131 0.000 2.875 203 T HA 0.702 5.054 4.350 0.003 0.000 0.284 203 T C -0.019 174.762 174.700 0.135 0.000 0.995 203 T CA 0.129 62.342 62.100 0.189 0.000 1.060 203 T CB 1.043 70.100 68.868 0.316 0.000 0.967 203 T HN 1.814 nan 8.240 nan 0.000 0.476 204 S N 1.890 117.663 115.700 0.122 0.000 2.615 204 S HA 0.655 5.127 4.470 0.003 0.000 0.269 204 S C -1.173 173.469 174.600 0.071 0.000 1.161 204 S CA -1.158 57.099 58.200 0.095 0.000 0.817 204 S CB 0.803 64.059 63.200 0.093 0.000 1.131 204 S HN 0.798 nan 8.310 nan 0.000 0.467 205 I N 1.443 122.053 120.570 0.067 0.000 2.359 205 I HA 0.564 4.736 4.170 0.003 0.000 0.294 205 I C 0.817 176.961 176.117 0.046 0.000 0.987 205 I CA -0.547 60.768 61.300 0.025 0.000 1.225 205 I CB 1.596 39.618 38.000 0.036 0.000 1.366 205 I HN 0.929 nan 8.210 nan 0.000 0.466 206 G N 7.047 115.881 108.800 0.056 0.000 2.367 206 G HA2 0.621 4.583 3.960 0.003 0.000 0.314 206 G HA3 0.621 4.583 3.960 0.003 0.000 0.314 206 G C -0.630 174.243 174.900 -0.046 0.000 1.130 206 G CA -0.336 44.845 45.100 0.135 0.000 0.864 206 G HN 0.336 nan 8.290 nan 0.000 0.486 207 I N 1.943 122.349 120.570 -0.274 0.000 2.436 207 I HA 0.312 4.484 4.170 0.003 0.000 0.289 207 I C -0.408 175.548 176.117 -0.269 0.000 1.010 207 I CA -0.906 60.251 61.300 -0.239 0.000 1.098 207 I CB 1.541 39.378 38.000 -0.271 0.000 1.266 207 I HN 0.062 nan 8.210 nan 0.000 0.434 208 V N 5.057 124.957 119.914 -0.023 0.000 2.417 208 V HA 0.279 4.401 4.120 0.003 0.000 0.291 208 V C -0.091 176.089 176.094 0.144 0.000 1.024 208 V CA -0.670 61.660 62.300 0.050 0.000 0.861 208 V CB 2.136 34.002 31.823 0.072 0.000 0.985 208 V HN 0.633 nan 8.190 nan 0.000 0.436 209 D N 4.095 124.579 120.400 0.141 0.000 2.365 209 D HA 0.174 4.816 4.640 0.003 0.000 0.237 209 D C 0.900 177.155 176.300 -0.076 0.000 1.190 209 D CA 0.006 54.063 54.000 0.096 0.000 0.867 209 D CB 1.918 42.813 40.800 0.158 0.000 1.050 209 D HN 0.247 nan 8.370 nan 0.000 0.491 210 V N 4.581 124.370 119.914 -0.208 0.000 2.295 210 V HA -0.240 3.882 4.120 0.003 0.000 0.246 210 V C 2.489 178.510 176.094 -0.121 0.000 1.049 210 V CA 2.137 64.329 62.300 -0.180 0.000 1.024 210 V CB -0.682 31.019 31.823 -0.204 0.000 0.648 210 V HN 0.704 nan 8.190 nan 0.000 0.447 211 A N -0.244 122.486 122.820 -0.150 0.000 1.902 211 A HA -0.234 4.087 4.320 0.003 0.000 0.217 211 A C 2.252 179.804 177.584 -0.053 0.000 1.181 211 A CA 1.949 53.930 52.037 -0.093 0.000 0.623 211 A CB -0.395 18.542 19.000 -0.106 0.000 0.818 211 A HN 0.562 nan 8.150 nan 0.000 0.443 212 K N -1.572 118.803 120.400 -0.041 0.000 2.365 212 K HA 0.171 4.493 4.320 0.003 0.000 0.197 212 K C 1.017 177.617 176.600 -0.000 0.000 1.042 212 K CA 0.457 56.739 56.287 -0.008 0.000 0.987 212 K CB -0.131 32.378 32.500 0.015 0.000 0.779 212 K HN 0.664 nan 8.250 nan 0.000 0.484 213 G N 2.784 111.579 108.800 -0.009 0.000 2.273 213 G HA2 -0.211 3.751 3.960 0.003 0.000 0.280 213 G HA3 -0.211 3.751 3.960 0.003 0.000 0.280 213 G C -0.829 174.094 174.900 0.039 0.000 1.047 213 G CA 0.411 45.514 45.100 0.005 0.000 0.869 213 G HN 0.259 nan 8.290 nan 0.000 0.502 214 D N -1.623 118.809 120.400 0.054 0.000 2.527 214 D HA 0.480 5.122 4.640 0.003 0.000 0.233 214 D C -0.248 176.134 176.300 0.136 0.000 1.063 214 D CA -0.671 53.385 54.000 0.094 0.000 0.880 214 D CB 0.974 41.820 40.800 0.077 0.000 1.457 214 D HN 0.099 nan 8.370 nan 0.000 0.475 215 Y N 1.378 121.702 120.300 0.039 0.000 2.359 215 Y HA 0.185 4.737 4.550 0.002 0.000 0.330 215 Y C 0.726 176.651 175.900 0.043 0.000 1.143 215 Y CA 0.181 58.305 58.100 0.041 0.000 1.318 215 Y CB 0.633 39.112 38.460 0.032 0.000 1.234 215 Y HN 0.139 nan 8.280 nan 0.000 0.522 216 V N 4.066 123.721 119.914 -0.432 0.000 2.504 216 V HA 0.078 4.200 4.120 0.003 0.000 0.215 216 V C -0.066 175.847 176.094 -0.302 0.000 1.123 216 V CA 1.033 63.169 62.300 -0.272 0.000 1.143 216 V CB -0.252 31.431 31.823 -0.233 0.000 0.743 216 V HN 0.854 nan 8.190 nan 0.000 0.494 217 E N -0.800 119.140 120.200 -0.432 0.000 2.416 217 E HA 0.262 4.614 4.350 0.003 0.000 0.280 217 E C -2.076 174.439 176.600 -0.141 0.000 1.055 217 E CA -0.879 55.429 56.400 -0.152 0.000 0.825 217 E CB 1.168 30.850 29.700 -0.029 0.000 1.312 217 E HN 0.209 nan 8.360 nan 0.000 0.452 218 D N 0.757 121.210 120.400 0.088 0.000 2.414 218 D HA 0.169 4.810 4.640 0.003 0.000 0.242 218 D C -0.186 176.137 176.300 0.037 0.000 1.129 218 D CA -0.169 53.895 54.000 0.106 0.000 0.885 218 D CB 1.419 42.299 40.800 0.133 0.000 1.198 218 D HN 0.223 nan 8.370 nan 0.000 0.437 219 V N 3.022 122.962 119.914 0.044 0.000 2.313 219 V HA 0.021 4.143 4.120 0.003 0.000 0.252 219 V C 1.728 177.855 176.094 0.056 0.000 1.112 219 V CA -0.022 62.307 62.300 0.047 0.000 0.984 219 V CB -0.072 31.809 31.823 0.097 0.000 1.157 219 V HN 0.698 nan 8.190 nan 0.000 0.493 220 T N 0.869 115.448 114.554 0.041 0.000 2.995 220 T HA -0.070 4.282 4.350 0.003 0.000 0.269 220 T C 1.898 176.619 174.700 0.035 0.000 1.091 220 T CA 0.932 63.058 62.100 0.043 0.000 1.128 220 T CB 0.028 68.917 68.868 0.034 0.000 0.891 220 T HN 0.617 nan 8.240 nan 0.000 0.492 221 A N 1.606 124.440 122.820 0.023 0.000 2.076 221 A HA 0.362 4.684 4.320 0.003 0.000 0.220 221 A C 2.493 180.093 177.584 0.026 0.000 1.160 221 A CA 1.332 53.376 52.037 0.013 0.000 0.653 221 A CB -1.016 17.978 19.000 -0.009 0.000 0.801 221 A HN 0.743 nan 8.150 nan 0.000 0.455 222 A N -0.643 122.207 122.820 0.050 0.000 2.278 222 A HA 0.588 4.910 4.320 0.003 0.000 0.212 222 A C 1.196 178.829 177.584 0.081 0.000 1.213 222 A CA 0.517 52.596 52.037 0.071 0.000 0.840 222 A CB -0.966 18.095 19.000 0.102 0.000 0.866 222 A HN 1.021 nan 8.150 nan 0.000 0.489 223 A N -0.767 122.093 122.820 0.066 0.000 2.565 223 A HA 0.407 4.729 4.320 0.003 0.000 0.237 223 A C 1.674 179.296 177.584 0.063 0.000 1.053 223 A CA 0.720 52.799 52.037 0.069 0.000 0.755 223 A CB -0.640 18.389 19.000 0.048 0.000 0.980 223 A HN 1.989 nan 8.150 nan 0.000 0.506 224 G N 0.575 109.421 108.800 0.076 0.000 2.162 224 G HA2 -0.259 3.702 3.960 0.003 0.000 0.260 224 G HA3 -0.259 3.702 3.960 0.003 0.000 0.260 224 G C 0.347 175.295 174.900 0.080 0.000 0.976 224 G CA 0.441 45.575 45.100 0.056 0.000 0.655 224 G HN 1.232 nan 8.290 nan 0.000 0.533 225 c N -0.996 117.685 118.600 0.134 0.000 2.564 225 c HA 0.935 5.507 4.570 0.003 0.000 0.381 225 c C 0.111 174.406 174.090 0.341 0.000 1.297 225 c CA -0.922 55.510 56.329 0.172 0.000 1.846 225 c CB 1.712 44.294 42.510 0.120 0.000 2.198 225 c HN 0.537 nan 8.230 nan 0.000 0.507 226 W N 1.132 122.442 121.300 0.017 0.000 3.615 226 W HA 0.474 5.170 4.660 0.059 0.000 0.319 226 W C -0.556 175.977 176.519 0.025 0.000 1.172 226 W CA 0.267 57.622 57.345 0.016 0.000 1.240 226 W CB 1.644 31.100 29.460 -0.008 0.000 1.313 226 W HN 1.244 nan 8.180 nan 0.000 0.487 227 S N 1.927 117.348 115.700 -0.466 0.000 3.656 227 S HA -0.163 4.309 4.470 0.003 0.000 0.764 227 S C -1.919 172.605 174.600 -0.127 0.000 1.134 227 S CA -0.308 57.670 58.200 -0.369 0.000 1.138 227 S CB -1.076 61.996 63.200 -0.214 0.000 0.596 227 S HN 0.903 nan 8.310 nan 0.000 0.459 228 V N 2.122 121.974 119.914 -0.102 0.000 2.407 228 V HA 0.651 4.773 4.120 0.003 0.000 0.291 228 V C -0.177 175.926 176.094 0.014 0.000 1.018 228 V CA -0.480 61.777 62.300 -0.072 0.000 0.842 228 V CB 1.189 32.867 31.823 -0.242 0.000 0.996 228 V HN 0.770 nan 8.190 nan 0.000 0.426 229 I N 7.594 128.219 120.570 0.090 0.000 2.371 229 I HA 0.416 4.588 4.170 0.003 0.000 0.282 229 I C -2.423 173.728 176.117 0.057 0.000 1.031 229 I CA -1.831 59.523 61.300 0.090 0.000 1.180 229 I CB 1.541 39.633 38.000 0.152 0.000 1.336 229 I HN 0.421 nan 8.210 nan 0.000 0.467 230 P HA 0.113 nan 4.420 nan 0.000 0.269 230 P C -0.951 176.315 177.300 -0.057 0.000 1.215 230 P CA -0.408 62.722 63.100 0.049 0.000 0.780 230 P CB 0.446 32.174 31.700 0.046 0.000 0.898 231 Q N 3.291 123.030 119.800 -0.103 0.000 2.390 231 Q HA 0.175 4.517 4.340 0.003 0.000 0.249 231 Q C -1.715 174.346 176.000 0.102 0.000 0.996 231 Q CA -1.582 54.112 55.803 -0.182 0.000 0.899 231 Q CB 0.753 29.307 28.738 -0.307 0.000 1.216 231 Q HN 0.344 nan 8.270 nan 0.000 0.465 232 P HA -0.130 nan 4.420 nan 0.000 0.234 232 P C 0.441 177.831 177.300 0.151 0.000 1.167 232 P CA 0.909 64.105 63.100 0.160 0.000 0.763 232 P CB 0.236 32.027 31.700 0.152 0.000 0.835 233 N N -0.898 117.927 118.700 0.208 0.000 2.336 233 N HA 0.009 4.750 4.740 0.003 0.000 0.189 233 N C 0.304 175.884 175.510 0.116 0.000 1.113 233 N CA 0.213 53.351 53.050 0.147 0.000 0.858 233 N CB 0.087 38.664 38.487 0.150 0.000 0.970 233 N HN 0.085 nan 8.380 nan 0.000 0.471 234 R N 0.032 120.599 120.500 0.111 0.000 2.725 234 R HA 0.333 4.675 4.340 0.003 0.000 0.277 234 R C -1.912 174.432 176.300 0.073 0.000 0.987 234 R CA -1.613 54.534 56.100 0.078 0.000 0.901 234 R CB 2.303 32.642 30.300 0.065 0.000 1.207 234 R HN -0.096 nan 8.270 nan 0.000 0.463 235 P HA -0.125 nan 4.420 nan 0.000 0.217 235 P C -0.148 177.218 177.300 0.111 0.000 1.151 235 P CA 1.321 64.469 63.100 0.080 0.000 0.828 235 P CB 0.296 32.040 31.700 0.073 0.000 0.788 236 R N -1.665 118.899 120.500 0.107 0.000 2.583 236 R HA 0.545 4.887 4.340 0.003 0.000 0.282 236 R C -0.786 175.561 176.300 0.078 0.000 1.288 236 R CA -0.306 55.882 56.100 0.146 0.000 1.415 236 R CB -0.115 30.300 30.300 0.191 0.000 1.331 236 R HN -0.215 nan 8.270 nan 0.000 0.719 237 S N 1.312 117.046 115.700 0.058 0.000 2.536 237 S HA 0.814 5.286 4.470 0.003 0.000 0.298 237 S C -0.888 173.723 174.600 0.019 0.000 1.083 237 S CA -0.674 57.484 58.200 -0.071 0.000 0.995 237 S CB 1.224 64.368 63.200 -0.095 0.000 1.058 237 S HN 0.414 nan 8.310 nan 0.000 0.488 238 F N -0.731 119.157 119.950 -0.104 0.000 2.711 238 F HA 0.807 5.335 4.527 0.003 0.000 0.313 238 F C -1.198 174.526 175.800 -0.126 0.000 1.141 238 F CA -1.384 56.540 58.000 -0.127 0.000 0.941 238 F CB 1.049 39.998 39.000 -0.085 0.000 1.349 238 F HN 0.375 nan 8.300 nan 0.000 0.464 239 M N 1.107 120.764 119.600 0.095 0.000 2.716 239 M HA 0.666 5.147 4.480 0.003 0.000 0.307 239 M C -0.838 175.562 176.300 0.167 0.000 1.223 239 M CA -0.755 54.567 55.300 0.036 0.000 0.871 239 M CB 2.591 35.171 32.600 -0.032 0.000 1.739 239 M HN 0.848 nan 8.290 nan 0.000 0.475 240 T N 0.896 115.517 114.554 0.111 0.000 2.903 240 T HA 0.715 5.067 4.350 0.003 0.000 0.299 240 T C -1.454 173.287 174.700 0.068 0.000 1.093 240 T CA -0.628 61.536 62.100 0.108 0.000 1.002 240 T CB 1.125 70.070 68.868 0.129 0.000 1.127 240 T HN 0.532 nan 8.240 nan 0.000 0.488 241 I N 2.967 123.579 120.570 0.070 0.000 2.342 241 I HA 0.405 4.577 4.170 0.003 0.000 0.291 241 I C 0.203 176.372 176.117 0.088 0.000 1.010 241 I CA -0.600 60.731 61.300 0.053 0.000 1.308 241 I CB 0.837 38.851 38.000 0.022 0.000 1.400 241 I HN 0.568 nan 8.210 nan 0.000 0.488 242 c N 3.532 122.159 118.600 0.045 0.000 2.401 242 c HA 0.416 4.987 4.570 0.003 0.000 0.356 242 c C 1.859 175.931 174.090 -0.029 0.000 1.192 242 c CA -0.515 55.826 56.329 0.020 0.000 2.028 242 c CB 1.292 43.798 42.510 -0.007 0.000 2.344 242 c HN 1.002 nan 8.230 nan 0.000 0.525 243 G N 0.712 109.490 108.800 -0.036 0.000 2.535 243 G HA2 -0.165 3.797 3.960 0.003 0.000 0.218 243 G HA3 -0.165 3.797 3.960 0.003 0.000 0.218 243 G C 0.900 175.711 174.900 -0.148 0.000 1.122 243 G CA 1.197 46.249 45.100 -0.080 0.000 0.769 243 G HN 0.932 nan 8.290 nan 0.000 0.549 244 D N -0.649 119.658 120.400 -0.155 0.000 2.349 244 D HA 0.166 4.808 4.640 0.003 0.000 0.224 244 D C 1.720 177.816 176.300 -0.340 0.000 1.029 244 D CA 0.620 54.502 54.000 -0.197 0.000 0.879 244 D CB -0.548 40.172 40.800 -0.134 0.000 0.906 244 D HN 0.434 nan 8.370 nan 0.000 0.528 245 G N -0.924 107.577 108.800 -0.500 0.000 2.157 245 G HA2 -0.130 3.832 3.960 0.003 0.000 0.248 245 G HA3 -0.130 3.832 3.960 0.003 0.000 0.248 245 G C 0.537 175.090 174.900 -0.579 0.000 0.979 245 G CA 0.113 44.588 45.100 -1.042 0.000 0.650 245 G HN 0.833 nan 8.290 nan 0.000 0.529 246 G N -1.085 107.559 108.800 -0.259 0.000 2.820 246 G HA2 0.755 4.717 3.960 0.003 0.000 0.291 246 G HA3 0.755 4.717 3.960 0.003 0.000 0.291 246 G C -0.426 174.451 174.900 -0.039 0.000 1.323 246 G CA -1.124 43.911 45.100 -0.108 0.000 1.055 246 G HN 0.637 nan 8.290 nan 0.000 0.520 247 L N 0.015 121.234 121.223 -0.006 0.000 2.329 247 L HA 0.467 4.809 4.340 0.003 0.000 0.279 247 L C -0.793 176.077 176.870 -0.001 0.000 1.014 247 L CA -0.862 53.984 54.840 0.009 0.000 0.814 247 L CB 1.957 44.039 42.059 0.039 0.000 1.257 247 L HN 0.320 nan 8.230 nan 0.000 0.424 248 L N 2.479 123.700 121.223 -0.004 0.000 2.264 248 L HA 0.489 4.831 4.340 0.003 0.000 0.289 248 L C -0.152 176.682 176.870 -0.060 0.000 1.044 248 L CA 0.473 55.297 54.840 -0.026 0.000 0.807 248 L CB 1.545 43.596 42.059 -0.013 0.000 1.192 248 L HN 0.488 nan 8.230 nan 0.000 0.425 249 T N 6.419 120.915 114.554 -0.097 0.000 2.795 249 T HA 0.583 4.935 4.350 0.003 0.000 0.282 249 T C -0.336 174.203 174.700 -0.269 0.000 0.980 249 T CA -0.256 61.737 62.100 -0.177 0.000 1.012 249 T CB 0.814 69.606 68.868 -0.126 0.000 0.936 249 T HN 0.318 nan 8.240 nan 0.000 0.457 250 I N 4.112 124.375 120.570 -0.510 0.000 2.406 250 I HA 0.364 4.536 4.170 0.003 0.000 0.290 250 I C -0.310 175.450 176.117 -0.595 0.000 0.999 250 I CA -0.901 60.029 61.300 -0.616 0.000 1.124 250 I CB 1.687 39.108 38.000 -0.966 0.000 1.289 250 I HN 0.533 nan 8.210 nan 0.000 0.441 251 N N 7.530 126.028 118.700 -0.336 0.000 2.476 251 N HA 0.466 5.208 4.740 0.003 0.000 0.257 251 N C -0.496 174.904 175.510 -0.183 0.000 0.970 251 N CA -0.475 52.440 53.050 -0.225 0.000 0.938 251 N CB 2.382 40.787 38.487 -0.137 0.000 1.144 251 N HN 0.437 nan 8.380 nan 0.000 0.500 252 L N 0.761 121.887 121.223 -0.162 0.000 2.418 252 L HA 0.455 4.797 4.340 0.003 0.000 0.265 252 L C 1.575 178.374 176.870 -0.119 0.000 1.143 252 L CA -0.659 54.078 54.840 -0.172 0.000 0.809 252 L CB 0.660 42.561 42.059 -0.263 0.000 1.124 252 L HN 0.424 nan 8.230 nan 0.000 0.456 253 G N 0.281 109.007 108.800 -0.123 0.000 2.588 253 G HA2 0.119 4.081 3.960 0.003 0.000 0.281 253 G HA3 0.119 4.081 3.960 0.003 0.000 0.281 253 G C 0.447 175.337 174.900 -0.017 0.000 1.236 253 G CA -0.373 44.693 45.100 -0.058 0.000 0.969 253 G HN 0.811 nan 8.290 nan 0.000 0.504 254 E N -0.402 119.832 120.200 0.057 0.000 2.333 254 E HA -0.135 4.217 4.350 0.003 0.000 0.198 254 E C 1.225 177.965 176.600 0.233 0.000 1.007 254 E CA 1.158 57.652 56.400 0.156 0.000 0.845 254 E CB 0.216 29.977 29.700 0.101 0.000 0.766 254 E HN 0.597 nan 8.360 nan 0.000 0.507 255 D N -1.590 118.872 120.400 0.104 0.000 2.349 255 D HA 0.052 4.694 4.640 0.003 0.000 0.214 255 D C 1.200 177.490 176.300 -0.017 0.000 1.063 255 D CA 0.623 54.687 54.000 0.105 0.000 0.847 255 D CB 0.311 41.131 40.800 0.034 0.000 0.933 255 D HN 0.136 nan 8.370 nan 0.000 0.513 256 G N 0.260 108.833 108.800 -0.377 0.000 2.179 256 G HA2 -0.310 3.651 3.960 0.003 0.000 0.260 256 G HA3 -0.310 3.651 3.960 0.003 0.000 0.260 256 G C 0.195 174.824 174.900 -0.451 0.000 0.977 256 G CA 0.273 44.814 45.100 -0.932 0.000 0.641 256 G HN 0.466 nan 8.290 nan 0.000 0.533 257 K N -0.130 120.118 120.400 -0.252 0.000 2.090 257 K HA 0.578 4.900 4.320 0.003 0.000 0.250 257 K C 0.598 177.107 176.600 -0.152 0.000 1.004 257 K CA -0.800 55.388 56.287 -0.164 0.000 0.919 257 K CB 1.821 34.262 32.500 -0.099 0.000 1.045 257 K HN 0.001 nan 8.250 nan 0.000 0.471 258 V N 2.470 122.315 119.914 -0.114 0.000 2.485 258 V HA -0.032 4.089 4.120 0.003 0.000 0.287 258 V C 0.954 176.993 176.094 -0.093 0.000 1.022 258 V CA 0.500 62.734 62.300 -0.110 0.000 1.067 258 V CB 0.527 32.296 31.823 -0.090 0.000 0.967 258 V HN 0.994 nan 8.190 nan 0.000 0.479 259 A N 4.472 127.233 122.820 -0.098 0.000 1.956 259 A HA 0.379 4.701 4.320 0.003 0.000 0.212 259 A C 0.999 178.544 177.584 -0.067 0.000 1.188 259 A CA 0.885 52.879 52.037 -0.071 0.000 0.675 259 A CB 0.164 19.125 19.000 -0.063 0.000 0.845 259 A HN 1.019 nan 8.150 nan 0.000 0.455 260 S N -1.431 114.218 115.700 -0.085 0.000 2.611 260 S HA 0.581 5.052 4.470 0.003 0.000 0.268 260 S C -1.139 173.399 174.600 -0.103 0.000 1.156 260 S CA -0.316 57.838 58.200 -0.077 0.000 0.817 260 S CB 1.040 64.204 63.200 -0.060 0.000 1.122 260 S HN 0.868 nan 8.310 nan 0.000 0.466 261 Q N -0.232 119.516 119.800 -0.087 0.000 2.534 261 Q HA 0.806 5.148 4.340 0.003 0.000 0.290 261 Q C -1.575 174.383 176.000 -0.071 0.000 0.991 261 Q CA -0.986 54.757 55.803 -0.101 0.000 0.783 261 Q CB 1.818 30.498 28.738 -0.097 0.000 1.470 261 Q HN 1.313 nan 8.270 nan 0.000 0.406 262 S N -0.316 115.342 115.700 -0.069 0.000 2.550 262 S HA 0.742 5.214 4.470 0.003 0.000 0.270 262 S C -1.405 173.172 174.600 -0.037 0.000 1.145 262 S CA -0.901 57.273 58.200 -0.043 0.000 0.852 262 S CB 2.332 65.515 63.200 -0.029 0.000 1.119 262 S HN 0.675 nan 8.310 nan 0.000 0.465 263 R N 1.316 121.802 120.500 -0.024 0.000 2.480 263 R HA 0.783 5.125 4.340 0.003 0.000 0.306 263 R C 0.281 176.577 176.300 -0.008 0.000 0.958 263 R CA 0.039 56.127 56.100 -0.020 0.000 0.861 263 R CB 0.962 31.247 30.300 -0.024 0.000 1.171 263 R HN 1.364 nan 8.270 nan 0.000 0.445 264 S N 2.015 117.716 115.700 0.001 0.000 2.608 264 S HA 0.279 4.751 4.470 0.003 0.000 0.261 264 S C 0.412 175.012 174.600 -0.000 0.000 1.314 264 S CA -0.249 57.961 58.200 0.015 0.000 0.992 264 S CB 0.651 63.874 63.200 0.039 0.000 0.935 264 S HN 0.949 nan 8.310 nan 0.000 0.564 265 K N 0.200 120.605 120.400 0.010 0.000 2.156 265 K HA 0.232 4.554 4.320 0.003 0.000 0.242 265 K C 0.295 176.883 176.600 -0.021 0.000 1.033 265 K CA -0.661 55.623 56.287 -0.004 0.000 0.878 265 K CB -0.435 32.073 32.500 0.013 0.000 1.057 265 K HN 0.869 nan 8.250 nan 0.000 0.505 266 Q N 0.035 119.806 119.800 -0.049 0.000 2.274 266 Q HA 0.027 4.369 4.340 0.003 0.000 0.280 266 Q C 0.805 176.775 176.000 -0.049 0.000 1.047 266 Q CA 0.157 55.897 55.803 -0.105 0.000 0.907 266 Q CB 0.391 29.049 28.738 -0.133 0.000 1.171 266 Q HN 0.765 nan 8.270 nan 0.000 0.381 267 M N 5.300 124.864 119.600 -0.060 0.000 2.299 267 M HA 0.114 4.596 4.480 0.003 0.000 0.264 267 M C -0.476 175.845 176.300 0.036 0.000 1.095 267 M CA 0.898 56.247 55.300 0.082 0.000 1.165 267 M CB 0.500 33.199 32.600 0.164 0.000 1.349 267 M HN 0.580 nan 8.290 nan 0.000 0.446 268 F N -1.535 118.218 119.950 -0.329 0.000 2.588 268 F HA 0.607 5.133 4.527 -0.002 0.000 0.314 268 F C -0.543 175.097 175.800 -0.267 0.000 1.069 268 F CA -1.374 56.304 58.000 -0.537 0.000 0.931 268 F CB 0.975 39.362 39.000 -1.021 0.000 1.260 268 F HN -0.240 nan 8.300 nan 0.000 0.465 269 S N 1.870 117.494 115.700 -0.127 0.000 2.455 269 S HA 0.242 4.714 4.470 0.003 0.000 0.278 269 S C 0.820 175.363 174.600 -0.095 0.000 1.216 269 S CA -0.543 57.572 58.200 -0.142 0.000 1.055 269 S CB 0.717 63.908 63.200 -0.015 0.000 0.939 269 S HN 0.638 nan 8.310 nan 0.000 0.494 270 V N 5.693 125.447 119.914 -0.267 0.000 2.343 270 V HA -0.135 3.987 4.120 0.003 0.000 0.247 270 V C 2.974 179.023 176.094 -0.076 0.000 1.051 270 V CA 2.526 64.747 62.300 -0.132 0.000 1.036 270 V CB -1.341 30.352 31.823 -0.216 0.000 0.654 270 V HN 0.950 nan 8.190 nan 0.000 0.451 271 K N -0.465 119.887 120.400 -0.080 0.000 2.031 271 K HA -0.202 4.120 4.320 0.003 0.000 0.205 271 K C 1.763 178.356 176.600 -0.010 0.000 1.049 271 K CA 1.902 58.155 56.287 -0.056 0.000 0.939 271 K CB -0.610 31.859 32.500 -0.052 0.000 0.717 271 K HN 0.588 nan 8.250 nan 0.000 0.438 272 D N -0.716 119.697 120.400 0.020 0.000 2.355 272 D HA 0.069 4.711 4.640 0.003 0.000 0.206 272 D C -0.227 176.185 176.300 0.188 0.000 1.010 272 D CA 0.589 54.629 54.000 0.066 0.000 0.875 272 D CB 0.672 41.492 40.800 0.033 0.000 0.966 272 D HN 0.443 nan 8.370 nan 0.000 0.512 273 D N 0.143 120.656 120.400 0.188 0.000 3.118 273 D HA 0.126 4.768 4.640 0.003 0.000 0.286 273 D C -2.714 173.635 176.300 0.081 0.000 1.255 273 D CA -1.540 52.625 54.000 0.275 0.000 0.748 273 D CB 1.095 42.111 40.800 0.361 0.000 1.332 273 D HN -0.106 nan 8.370 nan 0.000 0.575 274 P HA 0.150 nan 4.420 nan 0.000 0.268 274 P C 0.425 177.418 177.300 -0.512 0.000 1.204 274 P CA -0.225 62.651 63.100 -0.372 0.000 0.768 274 P CB 0.738 31.960 31.700 -0.797 0.000 0.842 275 I N -0.664 119.440 120.570 -0.777 0.000 2.577 275 I HA 0.434 4.606 4.170 0.003 0.000 0.300 275 I C 0.083 176.043 176.117 -0.261 0.000 0.990 275 I CA -1.034 59.963 61.300 -0.505 0.000 1.283 275 I CB 0.266 37.791 38.000 -0.792 0.000 1.411 275 I HN 0.006 nan 8.210 nan 0.000 0.515 276 F N 3.489 123.446 119.950 0.012 0.000 2.459 276 F HA 0.232 4.763 4.527 0.006 0.000 0.346 276 F C 1.535 177.391 175.800 0.094 0.000 1.128 276 F CA -0.311 57.743 58.000 0.090 0.000 1.268 276 F CB 0.855 39.925 39.000 0.117 0.000 1.161 276 F HN 0.531 nan 8.300 nan 0.000 0.583 277 I N 0.329 121.046 120.570 0.244 0.000 2.761 277 I HA 0.159 4.331 4.170 0.003 0.000 0.261 277 I C 1.066 177.406 176.117 0.371 0.000 1.198 277 I CA 0.181 61.608 61.300 0.212 0.000 1.482 277 I CB -0.619 37.439 38.000 0.097 0.000 1.100 277 I HN 0.435 nan 8.210 nan 0.000 0.445 278 A N 4.467 127.511 122.820 0.373 0.000 2.484 278 A HA 0.363 4.685 4.320 0.003 0.000 0.268 278 A C -2.233 175.482 177.584 0.219 0.000 1.114 278 A CA -1.028 51.194 52.037 0.308 0.000 0.780 278 A CB -0.807 18.365 19.000 0.286 0.000 1.061 278 A HN 0.270 nan 8.150 nan 0.000 0.505 279 P HA 0.358 nan 4.420 nan 0.000 0.278 279 P C -0.562 176.652 177.300 -0.144 0.000 1.238 279 P CA -0.235 62.706 63.100 -0.264 0.000 0.794 279 P CB 1.415 33.008 31.700 -0.178 0.000 0.955 280 A N 3.829 126.530 122.820 -0.198 0.000 2.366 280 A HA 0.389 4.711 4.320 0.003 0.000 0.322 280 A C -0.445 177.139 177.584 0.000 0.000 1.397 280 A CA -0.465 51.558 52.037 -0.023 0.000 0.984 280 A CB -0.704 18.327 19.000 0.052 0.000 1.149 280 A HN 0.519 nan 8.150 nan 0.000 0.540 281 L N 2.667 123.905 121.223 0.024 0.000 2.272 281 L HA 0.515 4.857 4.340 0.003 0.000 0.289 281 L C -0.383 176.535 176.870 0.079 0.000 1.032 281 L CA -0.052 54.817 54.840 0.049 0.000 0.810 281 L CB 1.030 43.130 42.059 0.069 0.000 1.205 281 L HN 0.666 nan 8.230 nan 0.000 0.422 282 D N 2.372 122.815 120.400 0.073 0.000 2.549 282 D HA 0.205 4.847 4.640 0.003 0.000 0.270 282 D C 0.662 176.996 176.300 0.057 0.000 1.181 282 D CA -0.385 53.642 54.000 0.045 0.000 1.070 282 D CB 1.642 42.447 40.800 0.009 0.000 1.154 282 D HN 0.554 nan 8.370 nan 0.000 0.602 283 K N -0.634 119.774 120.400 0.012 0.000 2.097 283 K HA -0.123 4.198 4.320 0.003 0.000 0.205 283 K C 0.463 177.057 176.600 -0.009 0.000 1.050 283 K CA 1.562 57.872 56.287 0.037 0.000 0.938 283 K CB 0.190 32.695 32.500 0.009 0.000 0.718 283 K HN 0.401 nan 8.250 nan 0.000 0.442 284 D N -0.592 119.638 120.400 -0.283 0.000 2.540 284 D HA 0.037 4.679 4.640 0.003 0.000 0.229 284 D C -0.590 174.859 176.300 -1.419 0.000 1.250 284 D CA -0.339 53.208 54.000 -0.755 0.000 0.817 284 D CB 0.203 40.789 40.800 -0.355 0.000 1.060 284 D HN 0.247 nan 8.370 nan 0.000 0.508 285 K N -1.202 118.589 120.400 -1.014 0.000 2.555 285 K HA 0.813 5.135 4.320 0.003 0.000 0.279 285 K C -1.727 174.748 176.600 -0.208 0.000 0.986 285 K CA -1.222 54.654 56.287 -0.685 0.000 0.880 285 K CB 1.928 34.185 32.500 -0.406 0.000 1.474 285 K HN -0.031 nan 8.250 nan 0.000 0.433 286 A N 1.326 124.084 122.820 -0.103 0.000 2.449 286 A HA 0.600 4.922 4.320 0.003 0.000 0.302 286 A C -1.483 175.814 177.584 -0.479 0.000 1.048 286 A CA -0.799 51.115 52.037 -0.204 0.000 0.708 286 A CB 1.031 20.035 19.000 0.006 0.000 1.274 286 A HN 0.727 nan 8.150 nan 0.000 0.410 287 H N 0.413 119.334 119.070 -0.248 0.000 2.529 287 H HA 0.686 5.244 4.556 0.003 0.000 0.348 287 H C -1.585 173.458 175.328 -0.476 0.000 1.152 287 H CA -0.221 55.735 56.048 -0.154 0.000 1.202 287 H CB 1.624 31.382 29.762 -0.007 0.000 1.562 287 H HN 0.530 nan 8.280 nan 0.000 0.515 288 F N 0.451 120.526 119.950 0.209 0.000 2.565 288 F HA 0.309 4.838 4.527 0.004 0.000 0.313 288 F C 0.186 176.050 175.800 0.106 0.000 1.091 288 F CA -1.112 56.969 58.000 0.134 0.000 0.915 288 F CB 1.905 40.953 39.000 0.081 0.000 1.208 288 F HN 0.266 nan 8.300 nan 0.000 0.453 289 V N -0.201 119.868 119.914 0.258 0.000 2.713 289 V HA 0.893 5.015 4.120 0.003 0.000 0.307 289 V C -0.162 176.145 176.094 0.355 0.000 1.052 289 V CA -0.624 61.783 62.300 0.180 0.000 0.967 289 V CB 1.368 33.197 31.823 0.011 0.000 1.019 289 V HN 0.854 nan 8.190 nan 0.000 0.459 290 S N 2.122 118.007 115.700 0.308 0.000 2.718 290 S HA 0.495 4.967 4.470 0.003 0.000 0.300 290 S C 0.565 175.379 174.600 0.357 0.000 1.117 290 S CA -0.590 57.791 58.200 0.302 0.000 1.002 290 S CB 1.031 64.409 63.200 0.297 0.000 1.092 290 S HN 0.712 nan 8.310 nan 0.000 0.542 291 Y N -0.467 119.722 120.300 -0.185 0.000 2.256 291 Y HA -0.164 4.384 4.550 -0.003 0.000 0.288 291 Y C 1.118 176.783 175.900 -0.390 0.000 1.155 291 Y CA 1.364 59.226 58.100 -0.397 0.000 1.203 291 Y CB -0.244 37.689 38.460 -0.877 0.000 0.980 291 Y HN 0.717 nan 8.280 nan 0.000 0.530 292 Y N -1.088 119.340 120.300 0.212 0.000 2.524 292 Y HA 0.317 4.870 4.550 0.005 0.000 0.266 292 Y C 1.463 177.414 175.900 0.085 0.000 1.180 292 Y CA 0.057 58.230 58.100 0.121 0.000 1.244 292 Y CB 0.691 39.213 38.460 0.103 0.000 1.125 292 Y HN 0.104 nan 8.280 nan 0.000 0.524 293 G N 0.575 109.474 108.800 0.165 0.000 2.132 293 G HA2 -0.257 3.704 3.960 0.003 0.000 0.228 293 G HA3 -0.257 3.704 3.960 0.003 0.000 0.228 293 G C -0.286 174.623 174.900 0.015 0.000 1.000 293 G CA -0.360 44.779 45.100 0.065 0.000 0.693 293 G HN 0.287 nan 8.290 nan 0.000 0.515 294 N N -0.759 117.965 118.700 0.040 0.000 2.476 294 N HA 0.634 5.375 4.740 0.003 0.000 0.275 294 N C 0.013 175.374 175.510 -0.248 0.000 1.190 294 N CA -0.206 52.771 53.050 -0.122 0.000 0.977 294 N CB 1.914 40.361 38.487 -0.066 0.000 1.200 294 N HN 0.131 nan 8.380 nan 0.000 0.515 295 V N 1.702 121.251 119.914 -0.609 0.000 2.495 295 V HA 0.419 4.541 4.120 0.003 0.000 0.298 295 V C -1.063 174.707 176.094 -0.539 0.000 1.031 295 V CA -0.655 61.256 62.300 -0.648 0.000 0.871 295 V CB 0.676 31.632 31.823 -1.445 0.000 0.988 295 V HN 0.489 nan 8.190 nan 0.000 0.432 296 Y N 1.542 121.856 120.300 0.023 0.000 2.524 296 Y HA 0.712 5.265 4.550 0.006 0.000 0.344 296 Y C 0.439 176.532 175.900 0.322 0.000 1.012 296 Y CA -0.495 57.717 58.100 0.185 0.000 1.068 296 Y CB 2.395 40.971 38.460 0.194 0.000 1.249 296 Y HN 0.574 nan 8.280 nan 0.000 0.468 297 S N 1.063 117.043 115.700 0.466 0.000 2.548 297 S HA 0.883 5.355 4.470 0.003 0.000 0.286 297 S C -1.422 173.363 174.600 0.309 0.000 1.098 297 S CA -0.559 57.855 58.200 0.358 0.000 0.930 297 S CB 0.962 64.364 63.200 0.336 0.000 1.070 297 S HN 0.767 nan 8.310 nan 0.000 0.480 298 A N 3.066 126.044 122.820 0.263 0.000 2.332 298 A HA 0.547 4.869 4.320 0.003 0.000 0.300 298 A C -1.084 176.615 177.584 0.190 0.000 1.153 298 A CA -0.599 51.607 52.037 0.283 0.000 0.764 298 A CB 0.832 20.083 19.000 0.417 0.000 1.174 298 A HN 0.717 nan 8.150 nan 0.000 0.467 299 D N 2.979 123.447 120.400 0.113 0.000 2.329 299 D HA 0.432 5.073 4.640 0.003 0.000 0.232 299 D C -0.579 175.744 176.300 0.039 0.000 1.088 299 D CA -0.254 53.719 54.000 -0.045 0.000 0.835 299 D CB 0.575 41.357 40.800 -0.030 0.000 1.078 299 D HN 0.411 nan 8.370 nan 0.000 0.495 300 F N 1.556 121.524 119.950 0.029 0.000 2.908 300 F HA 0.224 4.754 4.527 0.004 0.000 0.328 300 F C 1.562 177.373 175.800 0.019 0.000 1.211 300 F CA -0.734 57.282 58.000 0.027 0.000 1.291 300 F CB -0.311 38.708 39.000 0.032 0.000 0.962 300 F HN 0.146 nan 8.300 nan 0.000 0.505 301 S N -0.542 115.103 115.700 -0.091 0.000 2.399 301 S HA 0.167 4.639 4.470 0.003 0.000 0.231 301 S C 1.198 175.814 174.600 0.025 0.000 1.022 301 S CA 0.539 58.707 58.200 -0.053 0.000 0.983 301 S CB -0.644 62.512 63.200 -0.074 0.000 0.803 301 S HN 0.550 nan 8.310 nan 0.000 0.480 302 G N 0.247 109.075 108.800 0.047 0.000 2.601 302 G HA2 0.462 4.424 3.960 0.003 0.000 0.317 302 G HA3 0.462 4.424 3.960 0.003 0.000 0.317 302 G C -0.359 174.585 174.900 0.074 0.000 1.246 302 G CA -0.410 44.721 45.100 0.052 0.000 1.012 302 G HN 0.041 nan 8.290 nan 0.000 0.494 303 D N -0.056 120.374 120.400 0.050 0.000 2.178 303 D HA 0.111 4.753 4.640 0.003 0.000 0.202 303 D C 1.539 177.863 176.300 0.041 0.000 0.974 303 D CA 1.534 55.558 54.000 0.040 0.000 0.841 303 D CB 0.002 40.813 40.800 0.019 0.000 0.953 303 D HN 0.626 nan 8.370 nan 0.000 0.478 304 E N 0.722 120.948 120.200 0.043 0.000 2.174 304 E HA 0.452 4.804 4.350 0.003 0.000 0.282 304 E C -0.321 176.322 176.600 0.071 0.000 0.992 304 E CA -0.572 55.854 56.400 0.043 0.000 0.803 304 E CB 1.153 30.872 29.700 0.031 0.000 1.090 304 E HN -0.071 nan 8.360 nan 0.000 0.396 305 V N 3.824 123.789 119.914 0.084 0.000 2.555 305 V HA 0.232 4.354 4.120 0.003 0.000 0.286 305 V C 0.328 176.484 176.094 0.103 0.000 1.044 305 V CA -0.333 62.043 62.300 0.128 0.000 1.026 305 V CB 0.794 32.703 31.823 0.144 0.000 0.981 305 V HN 0.726 nan 8.190 nan 0.000 0.480 306 K N 4.101 124.566 120.400 0.108 0.000 2.235 306 K HA 0.636 4.958 4.320 0.003 0.000 0.266 306 K C -0.630 176.043 176.600 0.122 0.000 0.980 306 K CA -0.551 55.792 56.287 0.093 0.000 0.849 306 K CB 1.997 34.539 32.500 0.071 0.000 1.098 306 K HN 0.616 nan 8.250 nan 0.000 0.445 307 V N -0.553 119.438 119.914 0.127 0.000 2.667 307 V HA 0.664 4.786 4.120 0.003 0.000 0.308 307 V C -0.723 175.480 176.094 0.181 0.000 1.048 307 V CA -0.655 61.747 62.300 0.170 0.000 0.928 307 V CB 1.523 33.444 31.823 0.164 0.000 1.004 307 V HN 0.967 nan 8.190 nan 0.000 0.444 308 D N 0.796 121.339 120.400 0.239 0.000 2.643 308 D HA 0.827 5.469 4.640 0.003 0.000 0.283 308 D C -0.134 176.346 176.300 0.299 0.000 1.242 308 D CA 0.072 54.213 54.000 0.235 0.000 0.863 308 D CB 1.443 42.356 40.800 0.190 0.000 1.382 308 D HN 1.903 nan 8.370 nan 0.000 0.444 309 G N -0.752 108.174 108.800 0.209 0.000 2.570 309 G HA2 0.263 4.225 3.960 0.003 0.000 0.686 309 G HA3 0.263 4.225 3.960 0.003 0.000 0.686 309 G C -3.031 171.864 174.900 -0.009 0.000 1.257 309 G CA -0.598 44.514 45.100 0.019 0.000 0.846 309 G HN 0.637 nan 8.290 nan 0.000 0.627 310 P HA 0.636 nan 4.420 nan 0.000 0.285 310 P C -0.443 176.799 177.300 -0.097 0.000 1.269 310 P CA -0.620 62.144 63.100 -0.561 0.000 0.844 310 P CB 0.892 32.269 31.700 -0.539 0.000 1.094 311 W N -0.386 120.798 121.300 -0.193 0.000 2.781 311 W HA 0.576 5.239 4.660 0.006 0.000 0.345 311 W C -1.040 175.442 176.519 -0.062 0.000 1.085 311 W CA -1.153 56.139 57.345 -0.087 0.000 1.198 311 W CB 0.842 30.271 29.460 -0.051 0.000 1.423 311 W HN 0.236 nan 8.180 nan 0.000 0.532 312 S N 1.423 117.250 115.700 0.212 0.000 2.537 312 S HA 0.302 4.774 4.470 0.003 0.000 0.275 312 S C 0.989 175.690 174.600 0.168 0.000 1.272 312 S CA -0.621 57.635 58.200 0.093 0.000 1.050 312 S CB 0.807 64.082 63.200 0.124 0.000 0.961 312 S HN 0.527 nan 8.310 nan 0.000 0.496 313 L N 4.081 125.320 121.223 0.026 0.000 2.465 313 L HA 0.139 4.481 4.340 0.003 0.000 0.224 313 L C 0.036 177.083 176.870 0.294 0.000 1.145 313 L CA 0.621 55.553 54.840 0.153 0.000 0.834 313 L CB -0.302 41.809 42.059 0.088 0.000 0.944 313 L HN 0.464 nan 8.230 nan 0.000 0.451 314 L N 0.396 121.761 121.223 0.235 0.000 2.317 314 L HA 0.308 4.650 4.340 0.003 0.000 0.281 314 L C -0.168 176.787 176.870 0.142 0.000 1.024 314 L CA -0.835 54.151 54.840 0.243 0.000 0.810 314 L CB 1.300 43.495 42.059 0.227 0.000 1.240 314 L HN 0.115 nan 8.230 nan 0.000 0.427 315 N N -0.019 118.731 118.700 0.083 0.000 2.538 315 N HA 0.144 4.886 4.740 0.003 0.000 0.292 315 N C 0.214 175.762 175.510 0.063 0.000 1.262 315 N CA -0.605 52.470 53.050 0.041 0.000 0.976 315 N CB 0.499 38.971 38.487 -0.026 0.000 1.161 315 N HN 0.392 nan 8.380 nan 0.000 0.598 316 D N -0.671 119.756 120.400 0.045 0.000 2.117 316 D HA -0.180 4.462 4.640 0.003 0.000 0.197 316 D C 1.290 177.635 176.300 0.075 0.000 0.987 316 D CA 1.214 55.248 54.000 0.057 0.000 0.829 316 D CB -0.151 40.672 40.800 0.038 0.000 0.961 316 D HN 0.793 nan 8.370 nan 0.000 0.460 317 E N 0.473 120.708 120.200 0.058 0.000 2.051 317 E HA -0.180 4.172 4.350 0.003 0.000 0.192 317 E C 1.239 177.934 176.600 0.158 0.000 0.991 317 E CA 1.073 57.521 56.400 0.080 0.000 0.799 317 E CB 0.177 29.897 29.700 0.033 0.000 0.748 317 E HN 0.137 nan 8.360 nan 0.000 0.449 318 D N 0.807 121.294 120.400 0.145 0.000 2.104 318 D HA -0.175 4.467 4.640 0.003 0.000 0.194 318 D C 1.903 178.434 176.300 0.386 0.000 0.994 318 D CA 1.228 55.409 54.000 0.301 0.000 0.830 318 D CB -0.198 40.762 40.800 0.267 0.000 0.959 318 D HN 0.204 nan 8.370 nan 0.000 0.452 319 K N 0.717 121.260 120.400 0.239 0.000 2.063 319 K HA -0.055 4.267 4.320 0.003 0.000 0.208 319 K C 2.180 178.880 176.600 0.167 0.000 1.048 319 K CA 1.149 57.550 56.287 0.190 0.000 0.928 319 K CB -0.133 32.445 32.500 0.130 0.000 0.713 319 K HN 0.037 nan 8.250 nan 0.000 0.442 320 A N 1.764 124.677 122.820 0.155 0.000 1.978 320 A HA -0.174 4.148 4.320 0.003 0.000 0.220 320 A C 1.561 179.228 177.584 0.139 0.000 1.170 320 A CA 1.468 53.580 52.037 0.126 0.000 0.636 320 A CB -0.176 18.888 19.000 0.107 0.000 0.810 320 A HN 0.210 nan 8.150 nan 0.000 0.448 321 K N -0.418 120.113 120.400 0.219 0.000 2.410 321 K HA 0.109 4.431 4.320 0.003 0.000 0.200 321 K C -0.336 176.293 176.600 0.048 0.000 1.023 321 K CA -0.030 56.359 56.287 0.171 0.000 1.149 321 K CB 0.113 32.796 32.500 0.306 0.000 0.859 321 K HN 0.431 nan 8.250 nan 0.000 0.514 322 N N 0.692 119.461 118.700 0.115 0.000 2.740 322 N HA -0.168 4.574 4.740 0.003 0.000 0.248 322 N C -1.210 174.289 175.510 -0.018 0.000 1.062 322 N CA 0.783 53.864 53.050 0.053 0.000 0.704 322 N CB -1.105 37.383 38.487 0.002 0.000 0.968 322 N HN 0.269 nan 8.380 nan 0.000 0.547 323 W N 0.686 121.991 121.300 0.007 0.000 2.251 323 W HA 0.303 4.964 4.660 0.003 0.000 0.327 323 W C 1.140 177.526 176.519 -0.221 0.000 1.361 323 W CA -0.130 57.148 57.345 -0.111 0.000 1.234 323 W CB 0.521 29.981 29.460 0.000 0.000 1.212 323 W HN 0.042 nan 8.180 nan 0.000 0.557 324 V N 1.994 121.761 119.914 -0.245 0.000 3.130 324 V HA 0.697 4.819 4.120 0.003 0.000 0.310 324 V C -2.784 173.053 176.094 -0.430 0.000 1.158 324 V CA -3.570 58.567 62.300 -0.271 0.000 1.029 324 V CB 1.832 33.532 31.823 -0.205 0.000 1.057 324 V HN 0.220 nan 8.190 nan 0.000 0.436 325 P HA 0.599 nan 4.420 nan 0.000 0.274 325 P C -0.164 177.079 177.300 -0.095 0.000 1.237 325 P CA 0.337 63.282 63.100 -0.257 0.000 0.793 325 P CB 0.978 32.476 31.700 -0.336 0.000 0.977 326 G N -0.505 108.278 108.800 -0.028 0.000 2.759 326 G HA2 0.649 4.611 3.960 0.003 0.000 0.297 326 G HA3 0.649 4.611 3.960 0.003 0.000 0.297 326 G C -0.899 174.008 174.900 0.012 0.000 1.434 326 G CA -0.198 44.971 45.100 0.115 0.000 0.980 326 G HN 0.791 nan 8.290 nan 0.000 0.531 327 G N -0.445 108.329 108.800 -0.043 0.000 2.339 327 G HA2 0.358 4.319 3.960 0.003 0.000 0.275 327 G HA3 0.358 4.319 3.960 0.003 0.000 0.275 327 G C -0.595 174.226 174.900 -0.131 0.000 1.323 327 G CA 0.042 45.136 45.100 -0.009 0.000 0.927 327 G HN 0.677 nan 8.290 nan 0.000 0.486 328 Y N -0.026 120.379 120.300 0.175 0.000 3.052 328 Y HA 0.392 4.938 4.550 -0.005 0.000 0.176 328 Y C 1.617 177.675 175.900 0.263 0.000 0.916 328 Y CA 0.209 58.410 58.100 0.168 0.000 1.720 328 Y CB 0.283 38.648 38.460 -0.160 0.000 1.299 328 Y HN 0.303 nan 8.280 nan 0.000 0.428 329 N N 2.986 121.882 118.700 0.328 0.000 3.050 329 N HA 0.114 4.856 4.740 0.003 0.000 0.289 329 N C 0.575 176.211 175.510 0.210 0.000 1.209 329 N CA 0.214 53.425 53.050 0.269 0.000 1.154 329 N CB 0.157 38.759 38.487 0.192 0.000 1.444 329 N HN 0.488 nan 8.380 nan 0.000 0.529 330 L N -0.903 120.405 121.223 0.142 0.000 2.607 330 L HA 0.287 4.629 4.340 0.003 0.000 0.228 330 L C 0.317 177.017 176.870 -0.285 0.000 1.123 330 L CA -0.006 54.850 54.840 0.027 0.000 0.890 330 L CB 0.212 42.249 42.059 -0.037 0.000 1.103 330 L HN -0.076 nan 8.230 nan 0.000 0.468 331 V N -2.576 117.240 119.914 -0.163 0.000 3.102 331 V HA 1.045 5.166 4.120 0.003 0.000 0.312 331 V C -0.149 175.904 176.094 -0.069 0.000 1.135 331 V CA 0.045 62.252 62.300 -0.155 0.000 1.022 331 V CB 1.252 33.020 31.823 -0.091 0.000 1.056 331 V HN 0.114 nan 8.190 nan 0.000 0.436 332 G N 0.675 109.475 108.800 -0.000 0.000 2.720 332 G HA2 0.657 4.618 3.960 0.003 0.000 0.295 332 G HA3 0.657 4.618 3.960 0.003 0.000 0.295 332 G C -2.347 172.663 174.900 0.183 0.000 1.437 332 G CA -0.723 44.417 45.100 0.067 0.000 0.886 332 G HN 1.196 nan 8.290 nan 0.000 0.509 333 L N 1.150 122.475 121.223 0.169 0.000 2.381 333 L HA 0.543 4.885 4.340 0.003 0.000 0.274 333 L C -0.461 176.545 176.870 0.227 0.000 0.988 333 L CA -0.860 54.106 54.840 0.210 0.000 0.824 333 L CB 1.831 43.981 42.059 0.151 0.000 1.263 333 L HN 0.715 nan 8.230 nan 0.000 0.410 334 H N 5.071 124.274 119.070 0.222 0.000 2.761 334 H HA 0.293 4.851 4.556 0.003 0.000 0.284 334 H C 0.452 175.838 175.328 0.097 0.000 1.105 334 H CA -0.050 56.091 56.048 0.155 0.000 1.352 334 H CB 0.962 30.874 29.762 0.250 0.000 1.423 334 H HN 0.748 nan 8.280 nan 0.000 0.464 335 R N 3.028 123.402 120.500 -0.210 0.000 2.075 335 R HA -0.079 4.262 4.340 0.003 0.000 0.232 335 R C 2.210 178.435 176.300 -0.126 0.000 1.126 335 R CA 1.279 57.312 56.100 -0.111 0.000 0.963 335 R CB 0.038 30.284 30.300 -0.091 0.000 0.858 335 R HN 0.595 nan 8.270 nan 0.000 0.435 336 A N 0.979 123.634 122.820 -0.274 0.000 1.972 336 A HA -0.157 4.164 4.320 0.003 0.000 0.219 336 A C 2.127 179.727 177.584 0.026 0.000 1.169 336 A CA 1.933 53.902 52.037 -0.113 0.000 0.635 336 A CB -0.286 18.647 19.000 -0.111 0.000 0.810 336 A HN 0.432 nan 8.150 nan 0.000 0.446 337 S N -2.805 112.990 115.700 0.159 0.000 2.502 337 S HA 0.396 4.868 4.470 0.003 0.000 0.215 337 S C 1.463 176.128 174.600 0.109 0.000 1.009 337 S CA 1.095 59.407 58.200 0.187 0.000 0.908 337 S CB -0.046 63.329 63.200 0.292 0.000 0.801 337 S HN 1.881 nan 8.310 nan 0.000 0.505 338 G N 1.858 110.720 108.800 0.104 0.000 2.155 338 G HA2 -0.288 3.674 3.960 0.003 0.000 0.257 338 G HA3 -0.288 3.674 3.960 0.003 0.000 0.257 338 G C 0.065 174.984 174.900 0.033 0.000 0.983 338 G CA 0.050 45.186 45.100 0.059 0.000 0.676 338 G HN 0.579 nan 8.290 nan 0.000 0.528 339 R N -0.255 120.290 120.500 0.075 0.000 2.401 339 R HA 0.473 4.815 4.340 0.003 0.000 0.299 339 R C 0.519 176.771 176.300 -0.079 0.000 1.064 339 R CA 0.005 56.064 56.100 -0.067 0.000 1.000 339 R CB 0.681 30.910 30.300 -0.118 0.000 0.973 339 R HN 0.429 nan 8.270 nan 0.000 0.438 340 M N 3.546 123.024 119.600 -0.202 0.000 2.336 340 M HA 0.311 4.793 4.480 0.003 0.000 0.342 340 M C -1.524 174.575 176.300 -0.335 0.000 1.128 340 M CA -0.652 54.577 55.300 -0.119 0.000 1.016 340 M CB 1.024 33.586 32.600 -0.065 0.000 1.665 340 M HN 0.432 nan 8.290 nan 0.000 0.445 341 Y N 3.431 123.691 120.300 -0.066 0.000 2.360 341 Y HA 0.672 5.223 4.550 0.002 0.000 0.337 341 Y C -0.557 175.210 175.900 -0.220 0.000 1.039 341 Y CA -0.688 57.335 58.100 -0.128 0.000 1.109 341 Y CB 1.693 40.056 38.460 -0.163 0.000 1.201 341 Y HN 0.386 nan 8.280 nan 0.000 0.458 342 V N 3.842 123.682 119.914 -0.124 0.000 2.777 342 V HA 0.320 4.442 4.120 0.003 0.000 0.306 342 V C -0.837 175.131 176.094 -0.210 0.000 1.112 342 V CA -1.549 60.610 62.300 -0.235 0.000 0.917 342 V CB 1.684 33.405 31.823 -0.170 0.000 1.018 342 V HN 0.576 nan 8.190 nan 0.000 0.426 343 F N 4.983 124.870 119.950 -0.104 0.000 2.456 343 F HA 0.598 5.125 4.527 0.001 0.000 0.358 343 F C 0.510 176.198 175.800 -0.185 0.000 1.095 343 F CA -0.097 57.845 58.000 -0.097 0.000 1.216 343 F CB 0.955 39.924 39.000 -0.052 0.000 1.125 343 F HN 0.240 nan 8.300 nan 0.000 0.549 344 M N 4.233 123.840 119.600 0.012 0.000 2.572 344 M HA 0.383 4.865 4.480 0.003 0.000 0.299 344 M C -0.639 175.763 176.300 0.170 0.000 1.205 344 M CA -0.637 54.565 55.300 -0.164 0.000 0.876 344 M CB 2.507 34.604 32.600 -0.838 0.000 1.728 344 M HN 0.642 nan 8.290 nan 0.000 0.458 345 H N -0.403 118.694 119.070 0.044 0.000 3.012 345 H HA 0.674 5.232 4.556 0.002 0.000 0.367 345 H C -3.292 171.667 175.328 -0.615 0.000 1.211 345 H CA -1.778 54.162 56.048 -0.181 0.000 1.139 345 H CB 1.875 31.597 29.762 -0.066 0.000 1.838 345 H HN 0.281 nan 8.280 nan 0.000 0.550 346 P HA 0.066 nan 4.420 nan 0.000 0.282 346 P C -0.479 176.590 177.300 -0.385 0.000 1.287 346 P CA -0.091 62.335 63.100 -1.123 0.000 0.792 346 P CB 0.743 31.724 31.700 -1.199 0.000 1.163 347 D N -2.675 117.554 120.400 -0.284 0.000 2.772 347 D HA -0.132 4.510 4.640 0.003 0.000 0.233 347 D C 0.755 177.020 176.300 -0.059 0.000 1.143 347 D CA 1.310 55.245 54.000 -0.109 0.000 0.700 347 D CB -2.060 38.705 40.800 -0.059 0.000 1.076 347 D HN 0.646 nan 8.370 nan 0.000 0.430 348 G N 0.466 109.211 108.800 -0.093 0.000 2.432 348 G HA2 0.335 4.297 3.960 0.003 0.000 0.239 348 G HA3 0.335 4.297 3.960 0.003 0.000 0.239 348 G C 0.503 175.395 174.900 -0.014 0.000 1.291 348 G CA 0.340 45.401 45.100 -0.064 0.000 0.863 348 G HN 0.466 nan 8.290 nan 0.000 0.560 349 K N 0.094 120.481 120.400 -0.022 0.000 2.614 349 K HA 0.460 4.782 4.320 0.003 0.000 0.293 349 K C -1.007 175.607 176.600 0.023 0.000 1.045 349 K CA -1.075 55.228 56.287 0.027 0.000 0.880 349 K CB 0.874 33.380 32.500 0.009 0.000 1.552 349 K HN 0.324 nan 8.250 nan 0.000 0.404 350 E N 0.208 120.451 120.200 0.073 0.000 2.558 350 E HA 0.208 4.560 4.350 0.003 0.000 0.255 350 E C 0.786 177.408 176.600 0.037 0.000 0.968 350 E CA 2.320 58.772 56.400 0.087 0.000 0.939 350 E CB -0.177 29.579 29.700 0.094 0.000 0.921 350 E HN 0.848 nan 8.360 nan 0.000 0.477 351 G N 2.975 111.822 108.800 0.078 0.000 2.179 351 G HA2 -0.275 3.686 3.960 0.003 0.000 0.220 351 G HA3 -0.275 3.686 3.960 0.003 0.000 0.220 351 G C 0.732 175.458 174.900 -0.290 0.000 0.990 351 G CA 0.582 45.673 45.100 -0.013 0.000 0.646 351 G HN 0.910 nan 8.290 nan 0.000 0.517 352 T N -1.562 112.739 114.554 -0.421 0.000 3.134 352 T HA 0.236 4.588 4.350 0.003 0.000 0.260 352 T C 1.770 176.143 174.700 -0.544 0.000 1.027 352 T CA 0.876 62.351 62.100 -1.042 0.000 0.913 352 T CB -0.493 67.676 68.868 -1.166 0.000 1.046 352 T HN 0.720 nan 8.240 nan 0.000 0.553 353 H N 1.138 120.000 119.070 -0.347 0.000 2.546 353 H HA 0.229 4.783 4.556 -0.004 0.000 0.277 353 H C 0.950 176.239 175.328 -0.065 0.000 1.004 353 H CA 0.440 56.330 56.048 -0.263 0.000 1.231 353 H CB -0.102 29.090 29.762 -0.949 0.000 1.382 353 H HN 0.407 nan 8.280 nan 0.000 0.580 354 K N 0.290 120.488 120.400 -0.336 0.000 2.455 354 K HA 0.154 4.475 4.320 0.003 0.000 0.206 354 K C -0.619 175.967 176.600 -0.023 0.000 1.027 354 K CA -0.531 55.592 56.287 -0.272 0.000 1.113 354 K CB 0.492 32.735 32.500 -0.427 0.000 0.850 354 K HN -0.064 nan 8.250 nan 0.000 0.503 355 F N 2.460 122.208 119.950 -0.336 0.000 2.518 355 F HA 0.139 4.666 4.527 -0.000 0.000 0.359 355 F C -1.756 173.865 175.800 -0.297 0.000 1.118 355 F CA -2.888 54.867 58.000 -0.408 0.000 1.287 355 F CB -0.095 38.412 39.000 -0.822 0.000 1.132 355 F HN -0.084 nan 8.300 nan 0.000 0.587 356 P HA 0.092 nan 4.420 nan 0.000 0.268 356 P C -1.064 176.177 177.300 -0.098 0.000 1.208 356 P CA -0.245 62.766 63.100 -0.147 0.000 0.777 356 P CB 0.397 31.990 31.700 -0.178 0.000 0.875 357 A N 2.438 125.161 122.820 -0.162 0.000 2.491 357 A HA 0.378 4.700 4.320 0.003 0.000 0.261 357 A C 1.518 179.136 177.584 0.056 0.000 1.101 357 A CA 0.403 52.425 52.037 -0.024 0.000 0.772 357 A CB -0.456 18.456 19.000 -0.147 0.000 1.043 357 A HN 0.590 nan 8.150 nan 0.000 0.501 358 A N 2.735 125.657 122.820 0.170 0.000 1.929 358 A HA 0.126 4.448 4.320 0.003 0.000 0.216 358 A C 0.851 178.616 177.584 0.301 0.000 1.176 358 A CA 1.288 53.454 52.037 0.215 0.000 0.628 358 A CB -0.052 19.090 19.000 0.237 0.000 0.816 358 A HN 0.832 nan 8.150 nan 0.000 0.444 359 E N -1.660 118.762 120.200 0.370 0.000 2.408 359 E HA 0.572 4.924 4.350 0.003 0.000 0.275 359 E C -1.612 175.185 176.600 0.328 0.000 0.935 359 E CA -0.707 55.913 56.400 0.367 0.000 0.775 359 E CB 1.931 31.931 29.700 0.499 0.000 1.277 359 E HN 0.266 nan 8.360 nan 0.000 0.455 360 I N 1.457 122.225 120.570 0.330 0.000 2.336 360 I HA 0.319 4.491 4.170 0.003 0.000 0.292 360 I C -0.784 175.563 176.117 0.384 0.000 0.991 360 I CA -0.676 60.803 61.300 0.299 0.000 1.227 360 I CB 0.616 38.735 38.000 0.198 0.000 1.366 360 I HN 0.235 nan 8.210 nan 0.000 0.466 361 W N 5.437 126.718 121.300 -0.031 0.000 2.496 361 W HA 0.546 5.210 4.660 0.006 0.000 0.327 361 W C -0.581 175.832 176.519 -0.176 0.000 1.086 361 W CA -1.027 56.251 57.345 -0.112 0.000 1.222 361 W CB 1.169 30.550 29.460 -0.132 0.000 1.304 361 W HN -0.001 nan 8.180 nan 0.000 0.547 362 V N 5.735 125.626 119.914 -0.038 0.000 2.378 362 V HA 0.383 4.505 4.120 0.003 0.000 0.288 362 V C -0.015 175.948 176.094 -0.218 0.000 1.016 362 V CA -0.899 61.215 62.300 -0.310 0.000 0.840 362 V CB 0.886 32.498 31.823 -0.351 0.000 0.994 362 V HN 0.327 nan 8.190 nan 0.000 0.431 363 M N 3.337 122.814 119.600 -0.204 0.000 2.336 363 M HA 0.451 4.932 4.480 0.003 0.000 0.342 363 M C -0.384 175.854 176.300 -0.103 0.000 1.128 363 M CA -0.706 54.554 55.300 -0.066 0.000 1.016 363 M CB 1.440 34.099 32.600 0.099 0.000 1.665 363 M HN 0.548 nan 8.290 nan 0.000 0.445 364 D N 2.375 122.718 120.400 -0.094 0.000 2.339 364 D HA 0.125 4.767 4.640 0.003 0.000 0.241 364 D C 0.931 177.151 176.300 -0.134 0.000 1.183 364 D CA 0.135 54.069 54.000 -0.110 0.000 0.859 364 D CB 1.174 41.904 40.800 -0.116 0.000 1.067 364 D HN 0.757 nan 8.370 nan 0.000 0.484 365 T N 1.209 115.693 114.554 -0.116 0.000 3.055 365 T HA -0.044 4.307 4.350 0.003 0.000 0.265 365 T C 1.513 176.071 174.700 -0.237 0.000 1.111 365 T CA 0.688 62.692 62.100 -0.160 0.000 1.118 365 T CB 0.242 68.988 68.868 -0.204 0.000 0.909 365 T HN 0.306 nan 8.240 nan 0.000 0.501 366 K N 1.430 121.726 120.400 -0.174 0.000 2.021 366 K HA -0.019 4.303 4.320 0.003 0.000 0.205 366 K C 2.753 179.215 176.600 -0.231 0.000 1.047 366 K CA 1.736 57.925 56.287 -0.163 0.000 0.943 366 K CB -0.434 32.007 32.500 -0.099 0.000 0.725 366 K HN 0.549 nan 8.250 nan 0.000 0.439 367 T N -1.082 113.339 114.554 -0.223 0.000 3.088 367 T HA 0.071 4.423 4.350 0.003 0.000 0.259 367 T C 0.426 174.924 174.700 -0.336 0.000 1.122 367 T CA 0.150 62.113 62.100 -0.229 0.000 1.095 367 T CB -0.184 68.589 68.868 -0.159 0.000 0.930 367 T HN 0.165 nan 8.240 nan 0.000 0.508 368 K N 0.741 120.836 120.400 -0.507 0.000 3.129 368 K HA -0.132 4.190 4.320 0.003 0.000 0.273 368 K C -0.597 175.797 176.600 -0.343 0.000 1.123 368 K CA 0.505 56.275 56.287 -0.862 0.000 0.800 368 K CB -1.127 30.652 32.500 -1.201 0.000 1.238 368 K HN 0.505 nan 8.250 nan 0.000 0.492 369 Q N 0.390 120.080 119.800 -0.183 0.000 2.413 369 Q HA 0.326 4.668 4.340 0.003 0.000 0.276 369 Q C -0.401 175.557 176.000 -0.069 0.000 1.099 369 Q CA -0.862 54.889 55.803 -0.087 0.000 0.814 369 Q CB 1.997 30.668 28.738 -0.111 0.000 1.379 369 Q HN 0.205 nan 8.270 nan 0.000 0.436 370 R N 0.820 121.268 120.500 -0.087 0.000 2.489 370 R HA 0.142 4.484 4.340 0.003 0.000 0.287 370 R C 0.875 177.070 176.300 -0.174 0.000 1.053 370 R CA 0.191 56.199 56.100 -0.154 0.000 1.036 370 R CB 0.403 30.516 30.300 -0.312 0.000 0.966 370 R HN 0.544 nan 8.270 nan 0.000 0.432 371 V N 0.672 120.487 119.914 -0.166 0.000 3.645 371 V HA 0.531 4.653 4.120 0.003 0.000 0.275 371 V C 0.189 176.193 176.094 -0.150 0.000 1.356 371 V CA 0.605 62.816 62.300 -0.147 0.000 1.051 371 V CB 0.188 31.937 31.823 -0.124 0.000 0.828 371 V HN 0.707 nan 8.190 nan 0.000 0.441 372 A N 1.232 123.946 122.820 -0.177 0.000 2.608 372 A HA 0.871 5.193 4.320 0.003 0.000 0.292 372 A C -0.831 176.637 177.584 -0.193 0.000 1.066 372 A CA -0.813 51.130 52.037 -0.156 0.000 0.676 372 A CB 1.462 20.410 19.000 -0.088 0.000 1.277 372 A HN 0.652 nan 8.150 nan 0.000 0.413 373 R N 0.649 121.045 120.500 -0.173 0.000 2.604 373 R HA 0.815 5.157 4.340 0.003 0.000 0.281 373 R C -1.191 175.109 176.300 -0.001 0.000 1.020 373 R CA -0.530 55.495 56.100 -0.125 0.000 0.899 373 R CB 1.247 31.314 30.300 -0.389 0.000 1.205 373 R HN 1.244 nan 8.270 nan 0.000 0.450 374 I N -2.011 118.619 120.570 0.100 0.000 3.074 374 I HA 0.622 4.794 4.170 0.003 0.000 0.310 374 I C -2.822 173.398 176.117 0.171 0.000 1.153 374 I CA -3.350 58.019 61.300 0.115 0.000 0.993 374 I CB 2.599 40.660 38.000 0.102 0.000 1.237 374 I HN 0.338 nan 8.210 nan 0.000 0.443 375 P HA 0.109 nan 4.420 nan 0.000 0.265 375 P C 0.633 178.049 177.300 0.193 0.000 1.187 375 P CA 0.182 63.390 63.100 0.180 0.000 0.766 375 P CB 0.761 32.551 31.700 0.150 0.000 0.820 376 G N 2.941 111.849 108.800 0.181 0.000 2.683 376 G HA2 -0.121 3.841 3.960 0.003 0.000 0.213 376 G HA3 -0.121 3.841 3.960 0.003 0.000 0.213 376 G C 0.426 175.375 174.900 0.081 0.000 1.142 376 G CA -0.243 44.946 45.100 0.149 0.000 0.793 376 G HN 0.528 nan 8.290 nan 0.000 0.534 377 R N 0.189 120.739 120.500 0.083 0.000 3.502 377 R HA -0.166 4.176 4.340 0.003 0.000 0.266 377 R C -0.134 176.149 176.300 -0.028 0.000 1.077 377 R CA 0.574 56.700 56.100 0.044 0.000 0.718 377 R CB -1.896 28.454 30.300 0.084 0.000 1.120 377 R HN 0.362 nan 8.270 nan 0.000 0.457 378 D N -2.907 117.457 120.400 -0.059 0.000 2.911 378 D HA -0.209 4.433 4.640 0.003 0.000 0.227 378 D C 0.323 176.499 176.300 -0.206 0.000 1.164 378 D CA 1.670 55.598 54.000 -0.120 0.000 0.782 378 D CB -1.079 39.662 40.800 -0.099 0.000 1.094 378 D HN 0.687 nan 8.370 nan 0.000 0.425 379 A N -0.327 122.302 122.820 -0.319 0.000 2.386 379 A HA 0.497 4.819 4.320 0.003 0.000 0.248 379 A C 1.381 178.496 177.584 -0.782 0.000 1.082 379 A CA -0.046 51.679 52.037 -0.520 0.000 0.789 379 A CB 0.520 19.156 19.000 -0.607 0.000 1.025 379 A HN 0.261 nan 8.150 nan 0.000 0.490 380 L N 0.423 121.362 121.223 -0.473 0.000 2.653 380 L HA 0.198 4.540 4.340 0.003 0.000 0.230 380 L C 0.512 177.478 176.870 0.160 0.000 1.055 380 L CA 0.419 55.159 54.840 -0.166 0.000 0.880 380 L CB 0.425 42.510 42.059 0.043 0.000 1.195 380 L HN 0.620 nan 8.230 nan 0.000 0.492 381 S N 0.224 116.058 115.700 0.224 0.000 2.595 381 S HA 0.797 5.269 4.470 0.003 0.000 0.281 381 S C -0.660 174.201 174.600 0.436 0.000 1.117 381 S CA -0.630 57.798 58.200 0.380 0.000 0.873 381 S CB 2.540 65.832 63.200 0.153 0.000 1.108 381 S HN 0.171 nan 8.310 nan 0.000 0.477 382 M N 0.002 119.777 119.600 0.291 0.000 2.716 382 M HA 0.857 5.339 4.480 0.003 0.000 0.278 382 M C -1.031 175.325 176.300 0.092 0.000 1.281 382 M CA -0.548 54.856 55.300 0.173 0.000 0.814 382 M CB 2.038 34.652 32.600 0.023 0.000 1.719 382 M HN 0.520 nan 8.290 nan 0.000 0.457 383 T N 0.536 115.138 114.554 0.080 0.000 2.885 383 T HA 0.686 5.038 4.350 0.003 0.000 0.322 383 T C -1.974 172.818 174.700 0.153 0.000 1.387 383 T CA -0.643 61.523 62.100 0.110 0.000 1.041 383 T CB 1.661 70.606 68.868 0.129 0.000 1.287 383 T HN 0.613 nan 8.240 nan 0.000 0.491 384 I N 2.898 123.550 120.570 0.137 0.000 2.474 384 I HA 0.435 4.607 4.170 0.003 0.000 0.294 384 I C -0.339 175.795 176.117 0.027 0.000 1.005 384 I CA -0.737 60.603 61.300 0.067 0.000 1.113 384 I CB 1.696 39.696 38.000 -0.000 0.000 1.289 384 I HN 0.767 nan 8.210 nan 0.000 0.436 385 D N 4.229 124.511 120.400 -0.197 0.000 2.392 385 D HA 0.244 4.886 4.640 0.003 0.000 0.228 385 D C 0.910 177.071 176.300 -0.231 0.000 1.074 385 D CA -0.310 53.417 54.000 -0.455 0.000 0.838 385 D CB 1.217 41.272 40.800 -1.242 0.000 1.067 385 D HN 0.266 nan 8.370 nan 0.000 0.511 386 Q N 2.213 121.924 119.800 -0.149 0.000 2.167 386 Q HA -0.135 4.207 4.340 0.003 0.000 0.202 386 Q C 1.267 177.205 176.000 -0.104 0.000 0.970 386 Q CA 1.179 56.909 55.803 -0.122 0.000 0.855 386 Q CB 0.048 28.715 28.738 -0.118 0.000 0.911 386 Q HN 0.591 nan 8.270 nan 0.000 0.438 387 Q N -0.140 119.586 119.800 -0.124 0.000 2.269 387 Q HA 0.008 4.349 4.340 0.003 0.000 0.201 387 Q C 1.207 177.162 176.000 -0.075 0.000 0.946 387 Q CA 0.920 56.672 55.803 -0.085 0.000 0.877 387 Q CB 0.300 28.995 28.738 -0.072 0.000 0.963 387 Q HN 0.056 nan 8.270 nan 0.000 0.472 388 R N 0.108 120.529 120.500 -0.133 0.000 2.437 388 R HA 0.225 4.567 4.340 0.003 0.000 0.257 388 R C -0.723 175.540 176.300 -0.061 0.000 0.927 388 R CA -0.059 55.986 56.100 -0.091 0.000 1.078 388 R CB 0.404 30.627 30.300 -0.127 0.000 1.161 388 R HN 0.118 nan 8.270 nan 0.000 0.529 389 N N 0.947 119.625 118.700 -0.036 0.000 2.708 389 N HA -0.202 4.540 4.740 0.003 0.000 0.255 389 N C -1.110 174.378 175.510 -0.035 0.000 1.046 389 N CA 0.922 53.997 53.050 0.042 0.000 0.715 389 N CB -1.235 37.301 38.487 0.081 0.000 0.895 389 N HN 0.229 nan 8.380 nan 0.000 0.545 390 L N -0.214 120.949 121.223 -0.100 0.000 2.354 390 L HA 0.672 5.014 4.340 0.003 0.000 0.264 390 L C 0.181 177.038 176.870 -0.023 0.000 1.008 390 L CA -0.681 54.121 54.840 -0.064 0.000 0.819 390 L CB 2.316 44.306 42.059 -0.114 0.000 1.339 390 L HN 0.157 nan 8.230 nan 0.000 0.420 391 M N 2.961 122.591 119.600 0.050 0.000 2.326 391 M HA 0.572 5.054 4.480 0.003 0.000 0.306 391 M C -1.932 174.491 176.300 0.205 0.000 1.054 391 M CA -0.484 54.846 55.300 0.051 0.000 0.922 391 M CB 1.916 34.402 32.600 -0.191 0.000 1.632 391 M HN 0.464 nan 8.290 nan 0.000 0.436 392 L N 3.673 124.999 121.223 0.172 0.000 2.322 392 L HA 0.720 5.062 4.340 0.003 0.000 0.279 392 L C 0.145 177.115 176.870 0.167 0.000 1.036 392 L CA -0.686 54.218 54.840 0.107 0.000 0.807 392 L CB 1.890 43.882 42.059 -0.112 0.000 1.226 392 L HN 0.801 nan 8.230 nan 0.000 0.433 393 T N 0.410 115.101 114.554 0.228 0.000 2.916 393 T HA 0.787 5.139 4.350 0.003 0.000 0.292 393 T C -1.007 173.769 174.700 0.127 0.000 1.064 393 T CA -0.805 61.458 62.100 0.271 0.000 1.011 393 T CB 2.215 71.334 68.868 0.418 0.000 1.152 393 T HN 0.386 nan 8.240 nan 0.000 0.510 394 L N 1.885 123.157 121.223 0.082 0.000 2.505 394 L HA 0.575 4.916 4.340 0.003 0.000 0.266 394 L C -0.632 176.203 176.870 -0.059 0.000 0.954 394 L CA -0.342 54.496 54.840 -0.003 0.000 0.852 394 L CB 2.093 44.149 42.059 -0.005 0.000 1.282 394 L HN 0.880 nan 8.230 nan 0.000 0.403 395 D N 1.975 122.329 120.400 -0.077 0.000 2.363 395 D HA 0.403 5.045 4.640 0.003 0.000 0.214 395 D C 1.108 177.347 176.300 -0.102 0.000 1.093 395 D CA 0.561 54.497 54.000 -0.106 0.000 0.837 395 D CB 0.790 41.533 40.800 -0.095 0.000 0.948 395 D HN 0.949 nan 8.370 nan 0.000 0.507 396 G N -0.846 107.896 108.800 -0.097 0.000 2.339 396 G HA2 -0.169 3.793 3.960 0.003 0.000 0.209 396 G HA3 -0.169 3.793 3.960 0.003 0.000 0.209 396 G C 1.080 175.934 174.900 -0.075 0.000 1.015 396 G CA 0.062 45.098 45.100 -0.106 0.000 0.635 396 G HN 0.752 nan 8.290 nan 0.000 0.499 397 G N -0.118 108.645 108.800 -0.062 0.000 2.597 397 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 0.122 174.990 174.900 -0.053 0.000 1.176 397 G CA 0.729 45.804 45.100 -0.042 0.000 0.747 397 G HN 0.597 nan 8.290 nan 0.000 0.821 398 N N -0.420 118.240 118.700 -0.067 0.000 2.314 398 N HA 0.595 5.337 4.740 0.003 0.000 0.304 398 N C -1.392 174.067 175.510 -0.085 0.000 1.073 398 N CA -0.543 52.457 53.050 -0.084 0.000 0.822 398 N CB 3.295 41.741 38.487 -0.068 0.000 1.280 398 N HN -0.103 nan 8.380 nan 0.000 0.489 399 V N 1.923 121.767 119.914 -0.116 0.000 2.417 399 V HA 0.367 4.489 4.120 0.003 0.000 0.291 399 V C -0.591 175.452 176.094 -0.086 0.000 1.024 399 V CA -0.869 61.371 62.300 -0.100 0.000 0.861 399 V CB 1.110 32.842 31.823 -0.153 0.000 0.985 399 V HN 0.687 nan 8.190 nan 0.000 0.436 400 N N 3.331 122.008 118.700 -0.039 0.000 2.430 400 N HA 0.521 5.263 4.740 0.003 0.000 0.292 400 N C -0.874 174.582 175.510 -0.090 0.000 1.051 400 N CA -0.354 52.641 53.050 -0.093 0.000 0.917 400 N CB 2.549 41.011 38.487 -0.042 0.000 1.164 400 N HN 0.363 nan 8.380 nan 0.000 0.484 401 V N 3.005 122.808 119.914 -0.186 0.000 2.370 401 V HA 0.369 4.491 4.120 0.003 0.000 0.283 401 V C -0.902 175.065 176.094 -0.212 0.000 1.023 401 V CA -0.594 61.656 62.300 -0.084 0.000 0.857 401 V CB 0.071 31.906 31.823 0.020 0.000 0.985 401 V HN 0.505 nan 8.190 nan 0.000 0.443 402 Y N 1.710 122.031 120.300 0.036 0.000 2.393 402 Y HA 0.479 5.031 4.550 0.003 0.000 0.341 402 Y C 0.121 176.025 175.900 0.007 0.000 0.988 402 Y CA -1.030 57.085 58.100 0.024 0.000 1.078 402 Y CB 1.621 40.087 38.460 0.011 0.000 1.203 402 Y HN 0.663 nan 8.280 nan 0.000 0.453 403 D N 3.663 124.162 120.400 0.165 0.000 2.295 403 D HA 0.179 4.821 4.640 0.003 0.000 0.248 403 D C 0.134 176.476 176.300 0.071 0.000 1.154 403 D CA -0.205 53.849 54.000 0.091 0.000 0.857 403 D CB 0.626 41.470 40.800 0.074 0.000 1.117 403 D HN 0.585 nan 8.370 nan 0.000 0.468 404 I N 0.978 121.544 120.570 -0.007 0.000 3.762 404 I HA 0.201 4.372 4.170 0.003 0.000 0.333 404 I C 1.038 177.068 176.117 -0.144 0.000 1.566 404 I CA -0.468 60.791 61.300 -0.068 0.000 1.129 404 I CB 0.201 38.082 38.000 -0.198 0.000 1.218 404 I HN 0.208 nan 8.210 nan 0.000 0.456 405 S N -0.242 115.415 115.700 -0.072 0.000 2.474 405 S HA 0.056 4.528 4.470 0.003 0.000 0.235 405 S C 0.799 175.365 174.600 -0.056 0.000 0.997 405 S CA 0.389 58.551 58.200 -0.063 0.000 0.949 405 S CB -0.339 62.859 63.200 -0.003 0.000 0.766 405 S HN 0.711 nan 8.310 nan 0.000 0.517 406 Q N 0.347 120.125 119.800 -0.036 0.000 2.359 406 Q HA 0.383 4.725 4.340 0.003 0.000 0.275 406 Q C -2.218 173.769 176.000 -0.022 0.000 1.082 406 Q CA -2.620 53.169 55.803 -0.024 0.000 0.849 406 Q CB 1.210 29.945 28.738 -0.004 0.000 1.377 406 Q HN -0.021 nan 8.270 nan 0.000 0.452 407 P HA -0.222 nan 4.420 nan 0.000 0.216 407 P C -0.308 176.985 177.300 -0.012 0.000 1.154 407 P CA 1.413 64.491 63.100 -0.036 0.000 0.865 407 P CB 0.256 31.925 31.700 -0.051 0.000 0.789 408 E N 0.084 120.285 120.200 0.000 0.000 2.194 408 E HA 0.163 4.515 4.350 0.003 0.000 0.284 408 E C -2.253 174.384 176.600 0.061 0.000 1.035 408 E CA -2.660 53.753 56.400 0.023 0.000 0.836 408 E CB 0.393 30.101 29.700 0.015 0.000 1.070 408 E HN 0.049 nan 8.360 nan 0.000 0.401 409 P HA 0.055 nan 4.420 nan 0.000 0.271 409 P C -1.168 176.251 177.300 0.199 0.000 1.218 409 P CA -0.048 63.128 63.100 0.128 0.000 0.780 409 P CB 0.550 32.268 31.700 0.030 0.000 0.901 410 K N 2.401 122.940 120.400 0.231 0.000 2.323 410 K HA 0.364 4.686 4.320 0.003 0.000 0.259 410 K C -0.600 176.118 176.600 0.197 0.000 0.947 410 K CA -1.056 55.347 56.287 0.193 0.000 0.819 410 K CB 1.482 34.043 32.500 0.102 0.000 1.109 410 K HN 0.346 nan 8.250 nan 0.000 0.429 411 L N 4.619 125.904 121.223 0.103 0.000 2.418 411 L HA 0.119 4.460 4.340 0.003 0.000 0.274 411 L C 0.670 177.459 176.870 -0.135 0.000 1.135 411 L CA 0.492 55.194 54.840 -0.229 0.000 0.870 411 L CB 0.101 42.031 42.059 -0.215 0.000 1.154 411 L HN 0.683 nan 8.230 nan 0.000 0.462 412 L N 4.885 126.012 121.223 -0.161 0.000 2.286 412 L HA 0.290 4.632 4.340 0.003 0.000 0.203 412 L C 0.782 177.613 176.870 -0.064 0.000 1.068 412 L CA 0.185 54.988 54.840 -0.061 0.000 0.811 412 L CB -0.277 41.783 42.059 0.002 0.000 0.989 412 L HN 0.783 nan 8.230 nan 0.000 0.467 413 R N -1.627 118.810 120.500 -0.105 0.000 2.774 413 R HA 0.428 4.769 4.340 0.003 0.000 0.279 413 R C -1.526 174.707 176.300 -0.112 0.000 1.022 413 R CA -0.739 55.312 56.100 -0.081 0.000 0.855 413 R CB 1.105 31.384 30.300 -0.035 0.000 1.279 413 R HN -0.315 nan 8.270 nan 0.000 0.485 414 T N 1.521 116.023 114.554 -0.087 0.000 2.841 414 T HA 0.516 4.868 4.350 0.003 0.000 0.283 414 T C -0.275 174.375 174.700 -0.084 0.000 1.000 414 T CA -0.656 61.390 62.100 -0.091 0.000 0.977 414 T CB 1.099 69.920 68.868 -0.079 0.000 0.979 414 T HN 0.370 nan 8.240 nan 0.000 0.446 415 I N 3.410 123.910 120.570 -0.117 0.000 2.306 415 I HA 0.255 4.427 4.170 0.003 0.000 0.288 415 I C 0.305 176.326 176.117 -0.160 0.000 1.036 415 I CA -0.779 60.423 61.300 -0.162 0.000 1.221 415 I CB 0.842 38.667 38.000 -0.292 0.000 1.385 415 I HN 0.422 nan 8.210 nan 0.000 0.472 416 E N 4.934 125.071 120.200 -0.105 0.000 2.283 416 E HA 0.266 4.618 4.350 0.003 0.000 0.278 416 E C 0.886 177.444 176.600 -0.069 0.000 1.027 416 E CA -0.114 56.240 56.400 -0.076 0.000 0.843 416 E CB 1.450 31.122 29.700 -0.047 0.000 1.062 416 E HN 0.879 nan 8.360 nan 0.000 0.401 417 G N 2.408 111.176 108.800 -0.054 0.000 2.246 417 G HA2 -0.319 3.642 3.960 0.003 0.000 0.273 417 G HA3 -0.319 3.642 3.960 0.003 0.000 0.273 417 G C 0.897 175.807 174.900 0.016 0.000 1.055 417 G CA 0.407 45.496 45.100 -0.017 0.000 0.851 417 G HN 0.612 nan 8.290 nan 0.000 0.500 418 A N -1.372 121.415 122.820 -0.055 0.000 2.066 418 A HA 0.683 5.004 4.320 0.003 0.000 0.218 418 A C 1.518 179.279 177.584 0.295 0.000 1.157 418 A CA 2.110 54.125 52.037 -0.036 0.000 0.670 418 A CB 0.046 18.835 19.000 -0.352 0.000 0.804 418 A HN 2.400 nan 8.150 nan 0.000 0.453 419 A N -1.798 121.128 122.820 0.176 0.000 2.601 419 A HA 0.601 4.923 4.320 0.003 0.000 0.291 419 A C 0.079 177.720 177.584 0.094 0.000 1.075 419 A CA -0.103 52.054 52.037 0.199 0.000 0.671 419 A CB 0.213 19.267 19.000 0.090 0.000 1.277 419 A HN 0.086 nan 8.150 nan 0.000 0.417 420 E N -0.182 120.068 120.200 0.083 0.000 2.140 420 E HA 0.320 4.672 4.350 0.003 0.000 0.191 420 E C 0.529 177.129 176.600 0.001 0.000 0.973 420 E CA 1.009 57.434 56.400 0.041 0.000 0.829 420 E CB 0.362 30.098 29.700 0.060 0.000 0.781 420 E HN 0.877 nan 8.360 nan 0.000 0.466 421 A N 1.285 124.094 122.820 -0.019 0.000 3.158 421 A HA 0.296 4.618 4.320 0.003 0.000 0.302 421 A C -0.792 176.730 177.584 -0.102 0.000 1.162 421 A CA -0.431 51.569 52.037 -0.062 0.000 0.824 421 A CB 1.011 19.996 19.000 -0.026 0.000 1.322 421 A HN -0.001 nan 8.150 nan 0.000 0.510 422 S N 0.999 116.632 115.700 -0.111 0.000 2.482 422 S HA 0.710 5.182 4.470 0.003 0.000 0.303 422 S C 0.191 174.687 174.600 -0.173 0.000 1.091 422 S CA -0.495 57.626 58.200 -0.132 0.000 1.057 422 S CB 0.748 63.899 63.200 -0.083 0.000 1.031 422 S HN 0.572 nan 8.310 nan 0.000 0.485 423 L N 3.736 124.826 121.223 -0.221 0.000 3.014 423 L HA 0.467 4.809 4.340 0.003 0.000 0.263 423 L C 0.314 177.094 176.870 -0.151 0.000 1.207 423 L CA -0.000 54.688 54.840 -0.252 0.000 1.017 423 L CB 0.304 42.071 42.059 -0.486 0.000 1.360 423 L HN 0.621 nan 8.230 nan 0.000 0.560 424 Q N 0.951 120.689 119.800 -0.104 0.000 2.281 424 Q HA 0.454 4.795 4.340 0.003 0.000 0.263 424 Q C -2.056 173.931 176.000 -0.022 0.000 0.989 424 Q CA -0.159 55.615 55.803 -0.047 0.000 0.852 424 Q CB 3.570 32.274 28.738 -0.057 0.000 1.337 424 Q HN -0.063 nan 8.270 nan 0.000 0.418 425 V N 3.663 123.575 119.914 -0.002 0.000 2.823 425 V HA 0.644 4.766 4.120 0.003 0.000 0.312 425 V C -1.670 174.420 176.094 -0.006 0.000 1.072 425 V CA -0.125 62.166 62.300 -0.016 0.000 0.937 425 V CB 2.376 34.160 31.823 -0.065 0.000 1.013 425 V HN 0.918 nan 8.190 nan 0.000 0.430 426 Q N 4.156 123.962 119.800 0.010 0.000 2.345 426 Q HA 0.496 4.838 4.340 0.003 0.000 0.275 426 Q C -1.693 174.353 176.000 0.076 0.000 1.063 426 Q CA -0.492 55.353 55.803 0.070 0.000 0.819 426 Q CB 2.974 31.784 28.738 0.120 0.000 1.356 426 Q HN 0.696 nan 8.270 nan 0.000 0.418 427 F N 0.950 120.977 119.950 0.128 0.000 2.418 427 F HA 0.094 4.623 4.527 0.003 0.000 0.341 427 F C 1.035 176.992 175.800 0.262 0.000 1.120 427 F CA -0.145 57.950 58.000 0.158 0.000 1.232 427 F CB 0.549 39.590 39.000 0.069 0.000 1.175 427 F HN 0.450 nan 8.300 nan 0.000 0.569 428 H N 4.054 123.412 119.070 0.480 0.000 3.004 428 H HA 0.097 4.656 4.556 0.004 0.000 0.316 428 H C -2.262 173.222 175.328 0.261 0.000 1.014 428 H CA -1.536 54.760 56.048 0.414 0.000 1.454 428 H CB 0.804 30.792 29.762 0.376 0.000 1.472 428 H HN 0.214 nan 8.280 nan 0.000 0.571 429 P HA -0.012 nan 4.420 nan 0.000 0.268 429 P C -0.812 176.617 177.300 0.215 0.000 1.204 429 P CA -0.041 63.143 63.100 0.139 0.000 0.768 429 P CB 0.698 32.409 31.700 0.017 0.000 0.842 430 V N 3.394 123.383 119.914 0.125 0.000 2.448 430 V HA 0.623 4.745 4.120 0.003 0.000 0.295 430 V C 0.992 177.113 176.094 0.045 0.000 1.025 430 V CA 0.535 62.890 62.300 0.091 0.000 0.859 430 V CB 0.738 32.601 31.823 0.068 0.000 0.988 430 V HN 1.003 nan 8.190 nan 0.000 0.431 431 G N 4.016 112.841 108.800 0.043 0.000 2.574 431 G HA2 0.153 4.115 3.960 0.003 0.000 0.286 431 G HA3 0.153 4.115 3.960 0.003 0.000 0.286 431 G C 1.041 175.952 174.900 0.019 0.000 1.212 431 G CA 0.580 45.695 45.100 0.024 0.000 0.979 431 G HN 2.363 nan 8.290 nan 0.000 0.557 432 G N -3.092 105.713 108.800 0.009 0.000 2.194 432 G HA2 0.002 3.964 3.960 0.003 0.000 0.236 432 G HA3 0.002 3.964 3.960 0.003 0.000 0.236 432 G C 0.855 175.762 174.900 0.011 0.000 0.987 432 G CA 1.447 46.551 45.100 0.007 0.000 0.635 432 G HN 1.906 nan 8.290 nan 0.000 0.520 433 T N 0.000 114.561 114.554 0.012 0.000 3.816 433 T HA 0.000 4.352 4.350 0.003 0.000 0.228 433 T CA 0.000 62.108 62.100 0.014 0.000 1.349 433 T CB 0.000 68.876 68.868 0.013 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658