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 2oiz_1_A DATA FIRST_RESID 74 DATA SEQUENCE EVLTGGHSVS APQENRIYVM DSVFMHLTES RVHVYDYTNG KFLGMVPTAF DATA SEQUENCE NGHVQVSNDG KKIYTMTTYH ERITRGKRSD VVEVWDADKL TFEKEISLPP DATA SEQUENCE KRVQGLNYDG LFRQTTDGKF IVLQNASPAT SIGIVDVAKG DYVEDVTAAA DATA SEQUENCE GcWSVIPQPN RPRSFMTIcG DGGLLTINLG EDGKVASQSR SKQMFSVKDD DATA SEQUENCE PIFIAPALDK DKAHFVSYYG NVYSADFSGD EVKVDGPWSL LNDEDKAKNW DATA SEQUENCE VPGGYNLVGL HRASGRMYVF MHPDGKEGTH KFPAAEIWVM DTKTKQRVAR DATA SEQUENCE IPGRDALSMT IDQQRNLMLT LDGGNVNVYD ISQPEPKLLR TIEGAAEASL DATA SEQUENCE 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 0.000 176.608 176.600 0.014 0.000 1.382 74 E CA 0.000 56.406 56.400 0.010 0.000 0.976 74 E CB 0.000 29.704 29.700 0.007 0.000 0.812 75 V N 1.846 121.772 119.914 0.020 0.000 2.638 75 V HA 0.318 4.440 4.120 0.003 0.000 0.306 75 V C -0.799 175.317 176.094 0.037 0.000 1.052 75 V CA -0.840 61.475 62.300 0.026 0.000 0.885 75 V CB 1.665 33.503 31.823 0.026 0.000 0.999 75 V HN 0.567 nan 8.190 nan 0.000 0.424 76 L N 5.542 126.787 121.223 0.037 0.000 2.410 76 L HA 0.592 4.934 4.340 0.003 0.000 0.273 76 L C 0.541 177.454 176.870 0.071 0.000 1.144 76 L CA 0.978 55.848 54.840 0.051 0.000 0.863 76 L CB 0.956 43.039 42.059 0.041 0.000 1.140 76 L HN 0.966 nan 8.230 nan 0.000 0.463 77 T N 1.925 116.554 114.554 0.125 0.000 2.908 77 T HA 0.902 5.254 4.350 0.003 0.000 0.290 77 T C 0.079 174.894 174.700 0.191 0.000 1.034 77 T CA -0.259 61.931 62.100 0.150 0.000 1.010 77 T CB 1.623 70.609 68.868 0.197 0.000 1.068 77 T HN 0.780 nan 8.240 nan 0.000 0.481 78 G N -1.087 107.740 108.800 0.045 0.000 2.938 78 G HA2 0.603 4.566 3.960 0.003 0.000 0.258 78 G HA3 0.603 4.566 3.960 0.003 0.000 0.258 78 G C 0.804 175.548 174.900 -0.260 0.000 1.356 78 G CA -0.584 44.521 45.100 0.007 0.000 1.052 78 G HN 1.952 nan 8.290 nan 0.000 0.550 79 G N -1.606 107.098 108.800 -0.159 0.000 2.143 79 G HA2 -0.222 3.740 3.960 0.003 0.000 0.249 79 G HA3 -0.222 3.740 3.960 0.003 0.000 0.249 79 G C 0.359 175.121 174.900 -0.230 0.000 0.981 79 G CA 0.474 45.462 45.100 -0.186 0.000 0.665 79 G HN 0.799 nan 8.290 nan 0.000 0.528 80 H N 0.477 119.567 119.070 0.033 0.000 2.547 80 H HA 0.548 5.105 4.556 0.001 0.000 0.362 80 H C 0.496 175.844 175.328 0.033 0.000 1.181 80 H CA 0.550 56.614 56.048 0.028 0.000 1.376 80 H CB 1.336 31.111 29.762 0.023 0.000 1.488 80 H HN 0.214 nan 8.280 nan 0.000 0.583 81 S N 0.545 116.340 115.700 0.158 0.000 2.646 81 S HA 0.172 4.644 4.470 0.003 0.000 0.276 81 S C 0.259 174.905 174.600 0.077 0.000 1.222 81 S CA -0.893 57.365 58.200 0.097 0.000 1.014 81 S CB 1.455 64.696 63.200 0.069 0.000 0.991 81 S HN 0.297 nan 8.310 nan 0.000 0.533 82 V N 3.035 122.979 119.914 0.051 0.000 2.720 82 V HA -0.029 4.094 4.120 0.003 0.000 0.307 82 V C 1.605 177.696 176.094 -0.005 0.000 1.071 82 V CA 0.765 63.072 62.300 0.011 0.000 1.199 82 V CB 0.893 32.719 31.823 0.004 0.000 0.900 82 V HN 1.129 nan 8.190 nan 0.000 0.494 83 S N 2.979 118.662 115.700 -0.027 0.000 2.522 83 S HA 0.236 4.708 4.470 0.003 0.000 0.227 83 S C 0.682 175.259 174.600 -0.038 0.000 0.986 83 S CA 0.346 58.528 58.200 -0.030 0.000 0.929 83 S CB 0.087 63.263 63.200 -0.040 0.000 0.769 83 S HN 1.085 nan 8.310 nan 0.000 0.529 84 A N 2.507 125.296 122.820 -0.051 0.000 2.337 84 A HA 0.779 5.101 4.320 0.003 0.000 0.331 84 A C -2.705 174.844 177.584 -0.059 0.000 1.137 84 A CA -2.322 49.680 52.037 -0.059 0.000 0.807 84 A CB 0.672 19.625 19.000 -0.078 0.000 1.250 84 A HN 0.285 nan 8.150 nan 0.000 0.468 85 P HA 0.046 nan 4.420 nan 0.000 0.269 85 P C 0.246 177.489 177.300 -0.096 0.000 1.215 85 P CA 0.121 63.183 63.100 -0.064 0.000 0.780 85 P CB 0.594 32.266 31.700 -0.046 0.000 0.898 86 Q N 1.023 120.724 119.800 -0.164 0.000 2.112 86 Q HA -0.230 4.112 4.340 0.003 0.000 0.206 86 Q C 1.928 177.819 176.000 -0.181 0.000 0.987 86 Q CA 2.011 57.585 55.803 -0.382 0.000 0.858 86 Q CB -0.178 28.204 28.738 -0.594 0.000 0.905 86 Q HN 0.656 nan 8.270 nan 0.000 0.420 87 E N 0.126 120.301 120.200 -0.042 0.000 2.333 87 E HA -0.178 4.174 4.350 0.003 0.000 0.198 87 E C 0.855 177.580 176.600 0.208 0.000 1.007 87 E CA 0.989 57.447 56.400 0.098 0.000 0.845 87 E CB -0.104 29.640 29.700 0.074 0.000 0.766 87 E HN 0.287 nan 8.360 nan 0.000 0.507 88 N N 0.548 119.299 118.700 0.085 0.000 2.353 88 N HA 0.062 4.804 4.740 0.003 0.000 0.185 88 N C -0.160 175.430 175.510 0.135 0.000 1.098 88 N CA 0.191 53.236 53.050 -0.008 0.000 0.872 88 N CB 0.280 38.667 38.487 -0.167 0.000 0.970 88 N HN 0.137 nan 8.380 nan 0.000 0.467 89 R N 0.768 121.378 120.500 0.184 0.000 2.404 89 R HA 0.492 4.834 4.340 0.003 0.000 0.291 89 R C 0.186 176.571 176.300 0.141 0.000 1.025 89 R CA -0.412 55.738 56.100 0.084 0.000 0.991 89 R CB 1.376 31.703 30.300 0.045 0.000 1.053 89 R HN 0.132 nan 8.270 nan 0.000 0.479 90 I N -1.572 118.920 120.570 -0.130 0.000 3.002 90 I HA 0.527 4.699 4.170 0.003 0.000 0.310 90 I C -1.358 174.435 176.117 -0.540 0.000 1.087 90 I CA -1.304 59.880 61.300 -0.193 0.000 1.017 90 I CB 2.012 39.894 38.000 -0.195 0.000 1.226 90 I HN 0.422 nan 8.210 nan 0.000 0.443 91 Y N 2.903 123.207 120.300 0.006 0.000 2.327 91 Y HA 0.566 5.118 4.550 0.003 0.000 0.325 91 Y C -0.594 175.307 175.900 0.002 0.000 0.999 91 Y CA -0.893 57.214 58.100 0.013 0.000 1.195 91 Y CB 2.120 40.571 38.460 -0.015 0.000 1.132 91 Y HN 0.279 nan 8.280 nan 0.000 0.455 92 V N 5.221 125.203 119.914 0.114 0.000 2.333 92 V HA 0.239 4.361 4.120 0.003 0.000 0.274 92 V C -0.032 176.070 176.094 0.013 0.000 1.028 92 V CA -0.699 61.645 62.300 0.072 0.000 0.851 92 V CB 1.076 32.977 31.823 0.131 0.000 1.000 92 V HN 0.705 nan 8.190 nan 0.000 0.456 93 M N 4.891 124.472 119.600 -0.030 0.000 2.193 93 M HA 0.327 4.809 4.480 0.003 0.000 0.342 93 M C -0.349 175.864 176.300 -0.145 0.000 1.413 93 M CA -0.137 55.107 55.300 -0.095 0.000 1.191 93 M CB 0.086 32.627 32.600 -0.099 0.000 1.633 93 M HN 0.559 nan 8.290 nan 0.000 0.458 94 D N 2.482 122.757 120.400 -0.208 0.000 2.380 94 D HA 0.252 4.894 4.640 0.003 0.000 0.230 94 D C 0.220 176.423 176.300 -0.161 0.000 1.154 94 D CA 0.145 54.028 54.000 -0.197 0.000 0.859 94 D CB 0.971 41.582 40.800 -0.315 0.000 1.045 94 D HN 0.702 nan 8.370 nan 0.000 0.495 95 S N 1.626 117.248 115.700 -0.130 0.000 2.423 95 S HA -0.077 4.395 4.470 0.003 0.000 0.231 95 S C 0.931 175.498 174.600 -0.055 0.000 1.014 95 S CA 0.149 58.283 58.200 -0.109 0.000 0.965 95 S CB -0.064 63.086 63.200 -0.084 0.000 0.785 95 S HN 0.610 nan 8.310 nan 0.000 0.495 96 V N 1.823 121.725 119.914 -0.020 0.000 5.691 96 V HA -0.245 3.877 4.120 0.003 0.000 0.288 96 V C 0.822 176.932 176.094 0.027 0.000 0.615 96 V CA 0.702 63.016 62.300 0.024 0.000 0.619 96 V CB -2.492 29.353 31.823 0.037 0.000 0.296 96 V HN 0.540 nan 8.190 nan 0.000 0.834 97 F N 0.610 120.495 119.950 -0.108 0.000 2.202 97 F HA -0.185 4.344 4.527 0.004 0.000 0.301 97 F C 2.088 177.806 175.800 -0.136 0.000 1.082 97 F CA 2.402 60.329 58.000 -0.121 0.000 1.313 97 F CB 0.075 39.004 39.000 -0.119 0.000 1.024 97 F HN 0.339 nan 8.300 nan 0.000 0.495 98 M N -1.057 118.481 119.600 -0.104 0.000 2.358 98 M HA -0.135 4.347 4.480 0.003 0.000 0.264 98 M C 0.114 175.930 176.300 -0.807 0.000 1.064 98 M CA 1.468 56.544 55.300 -0.372 0.000 1.093 98 M CB -0.871 31.547 32.600 -0.303 0.000 1.401 98 M HN 0.129 nan 8.290 nan 0.000 0.440 99 H N -0.523 118.506 119.070 -0.068 0.000 2.597 99 H HA 0.185 4.745 4.556 0.006 0.000 0.225 99 H C 0.631 175.926 175.328 -0.055 0.000 1.422 99 H CA -0.402 55.617 56.048 -0.049 0.000 1.335 99 H CB 0.260 30.013 29.762 -0.015 0.000 1.783 99 H HN 0.096 nan 8.280 nan 0.000 0.513 100 L N 1.968 123.143 121.223 -0.079 0.000 2.362 100 L HA -0.076 4.266 4.340 0.003 0.000 0.219 100 L C 2.241 179.102 176.870 -0.016 0.000 1.134 100 L CA 1.701 56.457 54.840 -0.140 0.000 0.807 100 L CB -0.329 41.527 42.059 -0.339 0.000 0.927 100 L HN 0.417 nan 8.230 nan 0.000 0.447 101 T N -4.185 110.473 114.554 0.173 0.000 3.113 101 T HA -0.095 4.257 4.350 0.003 0.000 0.263 101 T C 1.223 175.991 174.700 0.112 0.000 1.143 101 T CA 0.832 63.067 62.100 0.226 0.000 1.090 101 T CB -0.291 68.697 68.868 0.201 0.000 0.922 101 T HN 0.501 nan 8.240 nan 0.000 0.521 102 E N 1.830 122.074 120.200 0.073 0.000 2.989 102 E HA 0.220 4.572 4.350 0.003 0.000 0.207 102 E C -0.089 176.519 176.600 0.014 0.000 0.989 102 E CA -0.369 56.063 56.400 0.052 0.000 1.186 102 E CB 0.485 30.223 29.700 0.063 0.000 1.141 102 E HN 0.638 nan 8.360 nan 0.000 0.454 103 S N 1.259 116.939 115.700 -0.034 0.000 2.576 103 S HA 0.255 4.727 4.470 0.003 0.000 0.272 103 S C 0.224 174.772 174.600 -0.086 0.000 1.352 103 S CA -0.442 57.708 58.200 -0.084 0.000 1.021 103 S CB 1.105 64.222 63.200 -0.138 0.000 0.887 103 S HN 0.384 nan 8.310 nan 0.000 0.542 104 R N -0.476 119.940 120.500 -0.140 0.000 2.712 104 R HA 0.543 4.886 4.340 0.003 0.000 0.272 104 R C -1.624 174.539 176.300 -0.227 0.000 1.032 104 R CA -0.782 55.228 56.100 -0.151 0.000 0.874 104 R CB 0.486 30.739 30.300 -0.079 0.000 1.256 104 R HN 0.939 nan 8.270 nan 0.000 0.468 105 V N -0.545 119.271 119.914 -0.163 0.000 2.435 105 V HA 0.594 4.716 4.120 0.003 0.000 0.290 105 V C -0.548 175.538 176.094 -0.014 0.000 1.030 105 V CA -0.758 61.477 62.300 -0.108 0.000 0.881 105 V CB 1.231 33.044 31.823 -0.017 0.000 0.983 105 V HN 0.699 nan 8.190 nan 0.000 0.445 106 H N 3.194 122.293 119.070 0.048 0.000 2.467 106 H HA 0.644 5.201 4.556 0.003 0.000 0.326 106 H C -0.410 174.824 175.328 -0.156 0.000 1.094 106 H CA -0.770 55.277 56.048 -0.001 0.000 1.253 106 H CB 1.902 31.832 29.762 0.280 0.000 1.439 106 H HN 0.654 nan 8.280 nan 0.000 0.479 107 V N 5.308 124.997 119.914 -0.375 0.000 2.370 107 V HA 0.245 4.367 4.120 0.003 0.000 0.279 107 V C -0.506 175.205 176.094 -0.639 0.000 1.029 107 V CA -0.604 61.390 62.300 -0.510 0.000 0.870 107 V CB 0.180 31.724 31.823 -0.465 0.000 0.984 107 V HN 0.602 nan 8.190 nan 0.000 0.451 108 Y N 1.346 121.436 120.300 -0.350 0.000 2.570 108 Y HA 0.457 5.010 4.550 0.005 0.000 0.345 108 Y C 0.128 175.926 175.900 -0.170 0.000 1.014 108 Y CA -0.920 57.055 58.100 -0.208 0.000 1.063 108 Y CB 1.788 40.192 38.460 -0.095 0.000 1.272 108 Y HN 0.553 nan 8.280 nan 0.000 0.477 109 D N 1.363 121.795 120.400 0.054 0.000 2.347 109 D HA 0.011 4.653 4.640 0.003 0.000 0.235 109 D C 0.351 176.653 176.300 0.004 0.000 1.149 109 D CA -0.247 53.738 54.000 -0.025 0.000 0.850 109 D CB 0.630 41.386 40.800 -0.074 0.000 1.061 109 D HN 0.608 nan 8.370 nan 0.000 0.487 110 Y N 1.897 122.219 120.300 0.037 0.000 2.497 110 Y HA -0.086 4.466 4.550 0.003 0.000 0.292 110 Y C 1.970 177.891 175.900 0.034 0.000 1.137 110 Y CA 1.325 59.438 58.100 0.023 0.000 1.285 110 Y CB -0.819 37.661 38.460 0.034 0.000 0.991 110 Y HN 0.299 nan 8.280 nan 0.000 0.556 111 T N -1.477 112.764 114.554 -0.521 0.000 3.023 111 T HA -0.078 4.274 4.350 0.003 0.000 0.266 111 T C 0.992 175.626 174.700 -0.109 0.000 1.093 111 T CA 1.133 63.037 62.100 -0.327 0.000 1.129 111 T CB -0.480 68.155 68.868 -0.388 0.000 0.899 111 T HN 0.638 nan 8.240 nan 0.000 0.491 112 N N -0.534 118.121 118.700 -0.075 0.000 2.036 112 N HA 0.239 4.981 4.740 0.003 0.000 0.228 112 N C 1.294 176.813 175.510 0.016 0.000 1.368 112 N CA 0.325 53.360 53.050 -0.025 0.000 0.846 112 N CB -0.073 38.393 38.487 -0.034 0.000 1.145 112 N HN 0.502 nan 8.380 nan 0.000 0.502 113 G N 0.842 109.669 108.800 0.046 0.000 2.168 113 G HA2 -0.378 3.584 3.960 0.003 0.000 0.263 113 G HA3 -0.378 3.584 3.960 0.003 0.000 0.263 113 G C -0.151 174.896 174.900 0.246 0.000 0.977 113 G CA 0.582 45.747 45.100 0.108 0.000 0.659 113 G HN 0.680 nan 8.290 nan 0.000 0.533 114 K N -0.037 120.462 120.400 0.164 0.000 2.368 114 K HA 0.456 4.778 4.320 0.003 0.000 0.282 114 K C -0.005 176.652 176.600 0.095 0.000 1.035 114 K CA -0.874 55.489 56.287 0.128 0.000 0.973 114 K CB 0.112 32.631 32.500 0.031 0.000 0.957 114 K HN 0.079 nan 8.250 nan 0.000 0.474 115 F N 5.950 125.786 119.950 -0.190 0.000 2.506 115 F HA 0.095 4.624 4.527 0.003 0.000 0.371 115 F C 0.382 175.976 175.800 -0.343 0.000 1.078 115 F CA 0.013 57.659 58.000 -0.591 0.000 1.195 115 F CB 0.443 39.125 39.000 -0.529 0.000 1.099 115 F HN 0.535 nan 8.300 nan 0.000 0.548 116 L N 5.059 125.822 121.223 -0.767 0.000 2.575 116 L HA 0.472 4.815 4.340 0.003 0.000 0.228 116 L C 1.040 177.635 176.870 -0.458 0.000 1.075 116 L CA 0.394 54.967 54.840 -0.446 0.000 0.867 116 L CB -0.275 41.583 42.059 -0.335 0.000 1.097 116 L HN 0.854 nan 8.230 nan 0.000 0.485 117 G N 0.455 108.730 108.800 -0.875 0.000 2.343 117 G HA2 0.405 4.367 3.960 0.003 0.000 0.289 117 G HA3 0.405 4.367 3.960 0.003 0.000 0.289 117 G C -1.677 172.927 174.900 -0.495 0.000 1.295 117 G CA -0.238 44.581 45.100 -0.469 0.000 0.869 117 G HN -0.035 nan 8.290 nan 0.000 0.522 118 M N -1.942 117.592 119.600 -0.110 0.000 2.682 118 M HA 0.829 5.311 4.480 0.003 0.000 0.272 118 M C -1.562 174.721 176.300 -0.029 0.000 1.232 118 M CA -0.965 54.336 55.300 0.002 0.000 0.849 118 M CB 1.814 34.560 32.600 0.243 0.000 1.695 118 M HN 0.873 nan 8.290 nan 0.000 0.481 119 V N 1.980 121.820 119.914 -0.123 0.000 2.483 119 V HA 0.713 4.835 4.120 0.003 0.000 0.297 119 V C -2.397 173.521 176.094 -0.293 0.000 1.027 119 V CA -1.234 60.825 62.300 -0.402 0.000 0.855 119 V CB 2.014 33.408 31.823 -0.714 0.000 0.995 119 V HN 0.823 nan 8.190 nan 0.000 0.424 120 P HA 0.235 nan 4.420 nan 0.000 0.275 120 P C 0.154 177.417 177.300 -0.061 0.000 1.227 120 P CA 0.019 63.093 63.100 -0.044 0.000 0.781 120 P CB 1.186 32.942 31.700 0.093 0.000 0.906 121 T N -1.012 113.513 114.554 -0.049 0.000 3.460 121 T HA 0.533 4.886 4.350 0.003 0.000 0.304 121 T C 0.701 175.351 174.700 -0.085 0.000 0.991 121 T CA 0.304 62.367 62.100 -0.062 0.000 0.975 121 T CB -0.500 68.305 68.868 -0.104 0.000 1.196 121 T HN 0.615 nan 8.240 nan 0.000 0.490 122 A N 1.862 124.655 122.820 -0.045 0.000 5.584 122 A HA -0.153 4.169 4.320 0.003 0.000 0.303 122 A C -0.045 177.528 177.584 -0.018 0.000 1.923 122 A CA 0.777 52.777 52.037 -0.062 0.000 0.717 122 A CB -1.747 17.057 19.000 -0.327 0.000 1.281 122 A HN 1.178 nan 8.150 nan 0.000 0.379 123 F N 3.177 123.037 119.950 -0.151 0.000 2.444 123 F HA 0.460 4.989 4.527 0.002 0.000 0.360 123 F C 1.268 177.034 175.800 -0.057 0.000 1.106 123 F CA 0.498 58.452 58.000 -0.076 0.000 1.170 123 F CB -0.151 38.824 39.000 -0.042 0.000 1.113 123 F HN 0.850 nan 8.300 nan 0.000 0.521 124 N N 4.138 122.453 118.700 -0.642 0.000 2.688 124 N HA -0.171 4.571 4.740 0.003 0.000 0.258 124 N C 0.105 175.522 175.510 -0.155 0.000 1.016 124 N CA 0.224 52.981 53.050 -0.487 0.000 0.747 124 N CB -0.758 37.304 38.487 -0.708 0.000 0.895 124 N HN 0.966 nan 8.380 nan 0.000 0.543 125 G N 0.827 109.541 108.800 -0.143 0.000 2.544 125 G HA2 0.194 4.156 3.960 0.003 0.000 0.242 125 G HA3 0.194 4.156 3.960 0.003 0.000 0.242 125 G C -0.442 174.413 174.900 -0.075 0.000 1.247 125 G CA -0.130 44.922 45.100 -0.080 0.000 0.840 125 G HN 0.595 nan 8.290 nan 0.000 0.578 126 H N -1.105 117.840 119.070 -0.210 0.000 2.731 126 H HA 0.637 5.195 4.556 0.003 0.000 0.368 126 H C -0.948 174.339 175.328 -0.068 0.000 1.168 126 H CA -0.649 55.301 56.048 -0.164 0.000 1.181 126 H CB 2.598 32.195 29.762 -0.274 0.000 1.743 126 H HN 0.410 nan 8.280 nan 0.000 0.547 127 V N 1.846 121.921 119.914 0.268 0.000 3.012 127 V HA 0.326 4.448 4.120 0.003 0.000 0.307 127 V C -1.584 174.707 176.094 0.328 0.000 1.166 127 V CA -0.422 62.059 62.300 0.303 0.000 0.974 127 V CB 2.464 34.330 31.823 0.072 0.000 1.040 127 V HN 0.993 nan 8.190 nan 0.000 0.428 128 Q N 3.519 123.435 119.800 0.192 0.000 2.534 128 Q HA 0.778 5.120 4.340 0.003 0.000 0.290 128 Q C -2.174 173.678 176.000 -0.247 0.000 0.991 128 Q CA -0.918 54.856 55.803 -0.047 0.000 0.783 128 Q CB 2.392 31.060 28.738 -0.117 0.000 1.470 128 Q HN 0.483 nan 8.270 nan 0.000 0.406 129 V N 1.775 121.463 119.914 -0.376 0.000 2.483 129 V HA 0.398 4.520 4.120 0.003 0.000 0.295 129 V C 0.227 176.033 176.094 -0.479 0.000 1.035 129 V CA -0.463 61.500 62.300 -0.561 0.000 0.896 129 V CB 1.506 32.885 31.823 -0.740 0.000 0.986 129 V HN 0.914 nan 8.190 nan 0.000 0.447 130 S N 3.348 118.665 115.700 -0.639 0.000 2.563 130 S HA 0.042 4.514 4.470 0.003 0.000 0.284 130 S C 0.964 175.448 174.600 -0.195 0.000 1.331 130 S CA -0.275 57.674 58.200 -0.420 0.000 1.047 130 S CB 0.263 63.213 63.200 -0.418 0.000 0.859 130 S HN 0.693 nan 8.310 nan 0.000 0.514 131 N N 2.110 120.764 118.700 -0.076 0.000 2.289 131 N HA -0.122 4.621 4.740 0.003 0.000 0.184 131 N C 1.086 176.584 175.510 -0.020 0.000 1.016 131 N CA 1.538 54.565 53.050 -0.038 0.000 0.872 131 N CB -0.548 37.937 38.487 -0.003 0.000 0.973 131 N HN 0.940 nan 8.380 nan 0.000 0.433 132 D N -1.059 119.329 120.400 -0.020 0.000 2.349 132 D HA 0.079 4.722 4.640 0.003 0.000 0.224 132 D C 1.230 177.545 176.300 0.026 0.000 1.029 132 D CA 0.699 54.702 54.000 0.006 0.000 0.879 132 D CB -0.437 40.367 40.800 0.007 0.000 0.906 132 D HN 0.208 nan 8.370 nan 0.000 0.528 133 G N 0.603 109.403 108.800 -0.001 0.000 2.184 133 G HA2 -0.397 3.565 3.960 0.003 0.000 0.264 133 G HA3 -0.397 3.565 3.960 0.003 0.000 0.264 133 G C 1.103 176.088 174.900 0.142 0.000 0.975 133 G CA 0.595 45.759 45.100 0.107 0.000 0.642 133 G HN 0.480 nan 8.290 nan 0.000 0.536 134 K N -0.681 119.731 120.400 0.020 0.000 2.262 134 K HA 0.135 4.457 4.320 0.003 0.000 0.200 134 K C 0.815 177.408 176.600 -0.013 0.000 1.049 134 K CA 0.669 56.974 56.287 0.029 0.000 0.979 134 K CB 0.123 32.632 32.500 0.016 0.000 0.773 134 K HN 0.176 nan 8.250 nan 0.000 0.474 135 K N 0.735 121.053 120.400 -0.136 0.000 2.435 135 K HA 0.435 4.757 4.320 0.003 0.000 0.251 135 K C -0.651 175.716 176.600 -0.387 0.000 0.954 135 K CA -0.592 55.585 56.287 -0.183 0.000 0.820 135 K CB 2.233 34.639 32.500 -0.156 0.000 1.292 135 K HN -0.096 nan 8.250 nan 0.000 0.436 136 I N 2.031 122.469 120.570 -0.219 0.000 2.377 136 I HA 0.348 4.520 4.170 0.003 0.000 0.293 136 I C -0.639 175.451 176.117 -0.045 0.000 0.987 136 I CA -0.883 60.262 61.300 -0.258 0.000 1.185 136 I CB 0.881 38.806 38.000 -0.125 0.000 1.341 136 I HN 0.377 nan 8.210 nan 0.000 0.455 137 Y N 3.435 123.786 120.300 0.085 0.000 2.377 137 Y HA 0.511 5.063 4.550 0.003 0.000 0.339 137 Y C 0.602 176.717 175.900 0.359 0.000 1.011 137 Y CA -0.975 57.267 58.100 0.237 0.000 1.093 137 Y CB 2.108 40.663 38.460 0.157 0.000 1.201 137 Y HN 0.501 nan 8.280 nan 0.000 0.455 138 T N 1.077 115.943 114.554 0.521 0.000 2.924 138 T HA 0.684 5.036 4.350 0.003 0.000 0.291 138 T C -0.814 173.950 174.700 0.106 0.000 1.045 138 T CA -0.984 61.284 62.100 0.280 0.000 1.015 138 T CB 2.125 71.065 68.868 0.120 0.000 1.103 138 T HN 0.717 nan 8.240 nan 0.000 0.496 139 M N 2.221 121.650 119.600 -0.286 0.000 2.327 139 M HA 0.614 5.096 4.480 0.003 0.000 0.298 139 M C -1.127 175.049 176.300 -0.206 0.000 1.065 139 M CA -0.138 54.929 55.300 -0.388 0.000 0.916 139 M CB 1.972 33.951 32.600 -1.035 0.000 1.630 139 M HN 1.040 nan 8.290 nan 0.000 0.442 140 T N 1.549 116.033 114.554 -0.116 0.000 2.711 140 T HA 0.626 4.978 4.350 0.003 0.000 0.302 140 T C -1.550 173.074 174.700 -0.128 0.000 1.373 140 T CA -0.331 61.690 62.100 -0.132 0.000 1.000 140 T CB 2.159 70.902 68.868 -0.208 0.000 1.483 140 T HN 0.694 nan 8.240 nan 0.000 0.499 141 T N 2.014 116.476 114.554 -0.152 0.000 2.848 141 T HA 0.694 5.047 4.350 0.003 0.000 0.285 141 T C -1.593 172.939 174.700 -0.279 0.000 0.995 141 T CA -0.251 61.775 62.100 -0.124 0.000 0.970 141 T CB 0.619 69.506 68.868 0.031 0.000 0.976 141 T HN 0.441 nan 8.240 nan 0.000 0.441 142 Y N 1.404 121.658 120.300 -0.077 0.000 2.549 142 Y HA 0.553 5.105 4.550 0.002 0.000 0.339 142 Y C 0.850 176.586 175.900 -0.274 0.000 1.053 142 Y CA -1.024 57.036 58.100 -0.066 0.000 1.105 142 Y CB 1.558 39.995 38.460 -0.038 0.000 1.258 142 Y HN 0.576 nan 8.280 nan 0.000 0.478 143 H N 0.222 119.379 119.070 0.146 0.000 2.821 143 H HA 0.207 4.764 4.556 0.003 0.000 0.373 143 H C -0.012 175.350 175.328 0.058 0.000 1.165 143 H CA -0.637 55.449 56.048 0.063 0.000 1.154 143 H CB 2.185 31.945 29.762 -0.004 0.000 1.765 143 H HN 0.801 nan 8.280 nan 0.000 0.549 144 E N 0.738 121.024 120.200 0.143 0.000 2.130 144 E HA -0.141 4.211 4.350 0.003 0.000 0.196 144 E C 0.560 177.200 176.600 0.068 0.000 0.998 144 E CA 1.049 57.492 56.400 0.072 0.000 0.806 144 E CB 0.334 30.061 29.700 0.044 0.000 0.738 144 E HN 0.220 nan 8.360 nan 0.000 0.459 145 R N -0.374 120.171 120.500 0.075 0.000 2.690 145 R HA 0.275 4.617 4.340 0.003 0.000 0.419 145 R C 0.742 177.063 176.300 0.035 0.000 1.090 145 R CA -0.113 56.012 56.100 0.043 0.000 1.064 145 R CB 0.158 30.468 30.300 0.017 0.000 1.391 145 R HN 0.212 nan 8.270 nan 0.000 0.586 146 I N -0.752 119.868 120.570 0.082 0.000 4.713 146 I HA -0.465 3.707 4.170 0.003 0.000 0.044 146 I C 1.358 177.414 176.117 -0.103 0.000 0.627 146 I CA 2.492 63.825 61.300 0.055 0.000 0.714 146 I CB -1.475 36.550 38.000 0.042 0.000 0.668 146 I HN 0.248 nan 8.210 nan 0.000 0.156 147 T N 0.274 114.752 114.554 -0.127 0.000 3.069 147 T HA 0.369 4.721 4.350 0.003 0.000 0.252 147 T C 0.369 174.944 174.700 -0.209 0.000 1.053 147 T CA 0.262 62.237 62.100 -0.207 0.000 0.964 147 T CB -0.027 68.766 68.868 -0.125 0.000 1.005 147 T HN 0.749 nan 8.240 nan 0.000 0.532 148 R N -0.764 119.647 120.500 -0.148 0.000 2.752 148 R HA 0.671 5.013 4.340 0.003 0.000 0.271 148 R C -0.122 176.167 176.300 -0.018 0.000 1.026 148 R CA -0.607 55.434 56.100 -0.099 0.000 0.901 148 R CB 0.479 30.746 30.300 -0.056 0.000 1.243 148 R HN 0.377 nan 8.270 nan 0.000 0.463 149 G N 0.929 109.739 108.800 0.017 0.000 2.710 149 G HA2 -0.186 3.776 3.960 0.003 0.000 0.668 149 G HA3 -0.186 3.776 3.960 0.003 0.000 0.668 149 G C -1.226 173.756 174.900 0.136 0.000 1.320 149 G CA -0.217 44.921 45.100 0.063 0.000 0.860 149 G HN 0.808 nan 8.290 nan 0.000 0.538 150 K N 0.051 120.508 120.400 0.095 0.000 2.401 150 K HA 0.348 4.670 4.320 0.003 0.000 0.278 150 K C 0.950 177.581 176.600 0.052 0.000 1.018 150 K CA -0.221 56.111 56.287 0.075 0.000 0.981 150 K CB 0.381 32.897 32.500 0.026 0.000 0.933 150 K HN 0.684 nan 8.250 nan 0.000 0.477 151 R N 1.957 122.445 120.500 -0.019 0.000 2.441 151 R HA 0.142 4.484 4.340 0.003 0.000 0.284 151 R C -1.133 175.063 176.300 -0.173 0.000 1.070 151 R CA -0.166 55.740 56.100 -0.323 0.000 1.047 151 R CB 0.872 31.029 30.300 -0.238 0.000 1.016 151 R HN 0.549 nan 8.270 nan 0.000 0.477 152 S N 3.249 118.848 115.700 -0.169 0.000 2.756 152 S HA 0.207 4.679 4.470 0.003 0.000 0.303 152 S C -1.598 173.004 174.600 0.003 0.000 1.135 152 S CA -0.924 57.253 58.200 -0.037 0.000 1.066 152 S CB 1.431 64.648 63.200 0.028 0.000 1.008 152 S HN 0.566 nan 8.310 nan 0.000 0.482 153 D N 2.601 122.988 120.400 -0.022 0.000 2.210 153 D HA 0.551 5.193 4.640 0.003 0.000 0.249 153 D C 0.011 176.331 176.300 0.033 0.000 1.078 153 D CA -0.138 53.856 54.000 -0.010 0.000 0.875 153 D CB 1.592 42.366 40.800 -0.043 0.000 1.175 153 D HN 0.389 nan 8.370 nan 0.000 0.440 154 V N -0.810 119.147 119.914 0.072 0.000 3.114 154 V HA 0.661 4.783 4.120 0.003 0.000 0.308 154 V C -0.726 175.439 176.094 0.118 0.000 1.168 154 V CA -0.910 61.465 62.300 0.125 0.000 1.015 154 V CB 1.874 33.836 31.823 0.232 0.000 1.050 154 V HN 0.188 nan 8.190 nan 0.000 0.433 155 V N 2.184 122.194 119.914 0.160 0.000 2.472 155 V HA 0.560 4.682 4.120 0.003 0.000 0.290 155 V C -0.003 176.264 176.094 0.287 0.000 1.037 155 V CA -0.250 62.179 62.300 0.215 0.000 0.908 155 V CB 1.464 33.421 31.823 0.224 0.000 0.985 155 V HN 1.047 nan 8.190 nan 0.000 0.454 156 E N 2.746 123.186 120.200 0.400 0.000 2.212 156 E HA 0.588 4.941 4.350 0.003 0.000 0.268 156 E C -1.446 175.474 176.600 0.535 0.000 0.902 156 E CA -0.731 55.977 56.400 0.513 0.000 0.779 156 E CB 2.626 32.814 29.700 0.813 0.000 1.172 156 E HN 0.410 nan 8.360 nan 0.000 0.409 157 V N 2.645 122.746 119.914 0.310 0.000 2.394 157 V HA 0.335 4.457 4.120 0.003 0.000 0.282 157 V C -0.980 175.181 176.094 0.112 0.000 1.031 157 V CA -0.684 61.802 62.300 0.311 0.000 0.881 157 V CB 0.315 32.235 31.823 0.162 0.000 0.982 157 V HN 0.595 nan 8.190 nan 0.000 0.451 158 W N 1.714 123.060 121.300 0.076 0.000 2.761 158 W HA 0.480 5.140 4.660 0.000 0.000 0.340 158 W C -0.119 176.404 176.519 0.007 0.000 1.072 158 W CA -0.928 56.445 57.345 0.047 0.000 1.215 158 W CB 1.173 30.697 29.460 0.107 0.000 1.420 158 W HN 0.567 nan 8.180 nan 0.000 0.519 159 D N 1.034 121.548 120.400 0.189 0.000 2.390 159 D HA 0.333 4.976 4.640 0.003 0.000 0.249 159 D C 1.065 177.472 176.300 0.178 0.000 1.144 159 D CA 0.447 54.525 54.000 0.130 0.000 0.880 159 D CB 1.535 42.383 40.800 0.081 0.000 1.182 159 D HN 0.431 nan 8.370 nan 0.000 0.451 160 A N 3.632 126.531 122.820 0.132 0.000 1.969 160 A HA -0.125 4.197 4.320 0.003 0.000 0.218 160 A C 1.597 179.297 177.584 0.194 0.000 1.169 160 A CA 1.145 53.286 52.037 0.173 0.000 0.635 160 A CB -0.096 19.023 19.000 0.199 0.000 0.810 160 A HN 0.649 nan 8.150 nan 0.000 0.445 161 D N -0.717 119.767 120.400 0.141 0.000 2.262 161 D HA 0.030 4.672 4.640 0.003 0.000 0.212 161 D C 1.687 178.051 176.300 0.106 0.000 0.964 161 D CA 0.950 55.014 54.000 0.108 0.000 0.875 161 D CB -0.100 40.743 40.800 0.072 0.000 0.996 161 D HN 0.409 nan 8.370 nan 0.000 0.497 162 K N 0.263 120.731 120.400 0.114 0.000 2.379 162 K HA 0.215 4.537 4.320 0.003 0.000 0.194 162 K C 0.303 177.006 176.600 0.172 0.000 1.031 162 K CA -0.064 56.292 56.287 0.116 0.000 1.037 162 K CB 0.711 33.261 32.500 0.083 0.000 0.824 162 K HN -0.016 nan 8.250 nan 0.000 0.516 163 L N 2.393 123.753 121.223 0.228 0.000 3.660 163 L HA -0.228 4.114 4.340 0.003 0.000 0.440 163 L C -0.409 176.776 176.870 0.524 0.000 1.262 163 L CA 0.527 55.574 54.840 0.345 0.000 0.837 163 L CB -2.322 39.871 42.059 0.225 0.000 1.689 163 L HN 0.306 nan 8.230 nan 0.000 0.890 164 T N -3.148 111.651 114.554 0.409 0.000 2.885 164 T HA 0.592 4.944 4.350 0.003 0.000 0.285 164 T C -0.447 174.107 174.700 -0.243 0.000 1.019 164 T CA -0.787 61.411 62.100 0.164 0.000 1.010 164 T CB 2.322 71.222 68.868 0.053 0.000 1.022 164 T HN 0.148 nan 8.240 nan 0.000 0.466 165 F N 1.659 120.998 119.950 -1.018 0.000 2.495 165 F HA 0.337 4.867 4.527 0.004 0.000 0.365 165 F C 1.027 176.486 175.800 -0.569 0.000 1.090 165 F CA -0.198 56.994 58.000 -1.347 0.000 1.235 165 F CB 0.688 38.975 39.000 -1.189 0.000 1.119 165 F HN 0.837 nan 8.300 nan 0.000 0.562 166 E N 3.580 122.995 120.200 -1.308 0.000 2.288 166 E HA 0.106 4.458 4.350 0.003 0.000 0.200 166 E C -0.579 175.357 176.600 -1.106 0.000 0.880 166 E CA -0.028 55.832 56.400 -0.900 0.000 0.971 166 E CB 0.454 29.898 29.700 -0.427 0.000 0.954 166 E HN 0.589 nan 8.360 nan 0.000 0.489 167 K N 0.836 120.529 120.400 -1.178 0.000 2.562 167 K HA 0.382 4.704 4.320 0.003 0.000 0.267 167 K C -1.495 174.998 176.600 -0.179 0.000 0.938 167 K CA -0.759 55.181 56.287 -0.578 0.000 0.840 167 K CB 2.308 34.665 32.500 -0.239 0.000 1.390 167 K HN -0.117 nan 8.250 nan 0.000 0.428 168 E N 3.296 123.600 120.200 0.173 0.000 2.166 168 E HA 0.386 4.739 4.350 0.003 0.000 0.275 168 E C -1.151 175.538 176.600 0.148 0.000 0.941 168 E CA -0.885 55.682 56.400 0.280 0.000 0.784 168 E CB 1.168 31.057 29.700 0.315 0.000 1.115 168 E HN 0.556 nan 8.360 nan 0.000 0.399 169 I N 3.415 124.072 120.570 0.145 0.000 2.382 169 I HA 0.181 4.354 4.170 0.003 0.000 0.286 169 I C -0.264 175.918 176.117 0.109 0.000 1.002 169 I CA -0.677 60.689 61.300 0.110 0.000 1.135 169 I CB 1.903 39.964 38.000 0.103 0.000 1.288 169 I HN 0.410 nan 8.210 nan 0.000 0.448 170 S N 7.039 122.787 115.700 0.079 0.000 2.549 170 S HA 0.479 4.951 4.470 0.003 0.000 0.279 170 S C -0.092 174.507 174.600 -0.001 0.000 1.321 170 S CA -0.377 57.847 58.200 0.039 0.000 1.054 170 S CB 0.520 63.731 63.200 0.019 0.000 0.899 170 S HN 0.335 nan 8.310 nan 0.000 0.497 171 L N 3.914 125.097 121.223 -0.067 0.000 2.319 171 L HA 0.566 4.908 4.340 0.003 0.000 0.267 171 L C -2.077 174.615 176.870 -0.296 0.000 1.011 171 L CA -2.613 52.083 54.840 -0.240 0.000 0.818 171 L CB 1.168 43.151 42.059 -0.126 0.000 1.316 171 L HN 0.379 nan 8.230 nan 0.000 0.432 172 P HA 0.113 nan 4.420 nan 0.000 0.269 172 P C -2.543 174.660 177.300 -0.161 0.000 1.215 172 P CA -1.359 61.572 63.100 -0.281 0.000 0.780 172 P CB -0.132 31.378 31.700 -0.316 0.000 0.898 173 P HA 0.123 nan 4.420 nan 0.000 0.220 173 P C 0.026 177.312 177.300 -0.023 0.000 1.806 173 P CA 0.127 63.195 63.100 -0.054 0.000 0.976 173 P CB -0.548 31.127 31.700 -0.041 0.000 1.952 174 K N 0.041 120.427 120.400 -0.023 0.000 2.625 174 K HA 0.168 4.490 4.320 0.003 0.000 0.190 174 K C 0.283 176.899 176.600 0.027 0.000 1.174 174 K CA -0.715 55.582 56.287 0.017 0.000 1.103 174 K CB 0.062 32.577 32.500 0.026 0.000 0.900 174 K HN -0.043 nan 8.250 nan 0.000 0.540 175 R N 0.656 121.156 120.500 -0.001 0.000 2.679 175 R HA 0.170 4.512 4.340 0.003 0.000 0.268 175 R C 0.062 176.365 176.300 0.004 0.000 1.044 175 R CA -0.510 55.582 56.100 -0.015 0.000 1.105 175 R CB 0.329 30.593 30.300 -0.059 0.000 0.989 175 R HN 0.023 nan 8.270 nan 0.000 0.447 176 V N 2.986 122.887 119.914 -0.021 0.000 2.599 176 V HA 0.010 4.132 4.120 0.003 0.000 0.300 176 V C -0.353 175.757 176.094 0.026 0.000 1.034 176 V CA 0.457 62.789 62.300 0.054 0.000 1.115 176 V CB 0.395 32.243 31.823 0.041 0.000 0.934 176 V HN 0.844 nan 8.190 nan 0.000 0.485 177 Q N 5.388 125.279 119.800 0.152 0.000 2.372 177 Q HA 0.713 5.055 4.340 0.003 0.000 0.259 177 Q C 0.079 176.229 176.000 0.251 0.000 0.993 177 Q CA 0.082 56.005 55.803 0.200 0.000 0.854 177 Q CB 1.791 30.696 28.738 0.279 0.000 1.231 177 Q HN 1.070 nan 8.270 nan 0.000 0.462 178 G N 1.321 110.296 108.800 0.291 0.000 2.349 178 G HA2 0.263 4.225 3.960 0.003 0.000 0.294 178 G HA3 0.263 4.225 3.960 0.003 0.000 0.294 178 G C -1.268 173.815 174.900 0.306 0.000 1.380 178 G CA -1.050 44.240 45.100 0.316 0.000 0.811 178 G HN 0.419 nan 8.290 nan 0.000 0.519 179 L N 0.575 121.938 121.223 0.233 0.000 2.482 179 L HA 0.159 4.501 4.340 0.003 0.000 0.273 179 L C 0.540 177.450 176.870 0.067 0.000 1.228 179 L CA -0.478 54.386 54.840 0.040 0.000 0.827 179 L CB 0.333 42.349 42.059 -0.071 0.000 1.099 179 L HN 0.456 nan 8.230 nan 0.000 0.494 180 N N 1.832 120.415 118.700 -0.195 0.000 3.254 180 N HA 0.084 4.826 4.740 0.003 0.000 0.308 180 N C -0.780 174.700 175.510 -0.050 0.000 1.281 180 N CA 0.044 52.966 53.050 -0.212 0.000 1.212 180 N CB -0.135 38.149 38.487 -0.338 0.000 1.478 180 N HN 0.353 nan 8.380 nan 0.000 0.548 181 Y N 0.570 120.975 120.300 0.174 0.000 2.497 181 Y HA -0.054 4.498 4.550 0.004 0.000 0.334 181 Y C 1.759 177.766 175.900 0.178 0.000 1.199 181 Y CA -0.220 58.002 58.100 0.203 0.000 1.425 181 Y CB 0.726 39.340 38.460 0.256 0.000 1.291 181 Y HN 0.183 nan 8.280 nan 0.000 0.562 182 D N 2.482 123.064 120.400 0.303 0.000 2.133 182 D HA -0.162 4.480 4.640 0.003 0.000 0.195 182 D C 2.113 178.529 176.300 0.193 0.000 0.997 182 D CA 1.725 55.853 54.000 0.214 0.000 0.840 182 D CB -0.437 40.463 40.800 0.167 0.000 0.947 182 D HN 0.886 nan 8.370 nan 0.000 0.452 183 G N -0.121 108.788 108.800 0.183 0.000 2.776 183 G HA2 -0.060 3.902 3.960 0.003 0.000 0.209 183 G HA3 -0.060 3.902 3.960 0.003 0.000 0.209 183 G C 1.414 176.303 174.900 -0.018 0.000 1.145 183 G CA -0.050 45.093 45.100 0.072 0.000 0.791 183 G HN 0.265 nan 8.290 nan 0.000 0.530 184 L N -1.304 119.959 121.223 0.067 0.000 2.418 184 L HA 0.364 4.706 4.340 0.003 0.000 0.218 184 L C 0.166 177.090 176.870 0.089 0.000 1.125 184 L CA 0.137 54.959 54.840 -0.029 0.000 0.835 184 L CB 0.247 42.333 42.059 0.046 0.000 0.953 184 L HN 0.183 nan 8.230 nan 0.000 0.454 185 F N 1.002 120.937 119.950 -0.026 0.000 3.164 185 F HA 0.456 4.985 4.527 0.003 0.000 0.375 185 F C -0.426 175.377 175.800 0.005 0.000 1.257 185 F CA -0.784 57.206 58.000 -0.017 0.000 1.171 185 F CB 0.391 39.427 39.000 0.061 0.000 1.588 185 F HN -0.244 nan 8.300 nan 0.000 0.604 186 R N 2.843 123.193 120.500 -0.250 0.000 3.045 186 R HA 0.618 4.960 4.340 0.003 0.000 0.245 186 R C -1.118 175.013 176.300 -0.282 0.000 1.333 186 R CA -0.813 55.148 56.100 -0.232 0.000 1.036 186 R CB 1.981 32.195 30.300 -0.144 0.000 1.340 186 R HN 0.714 nan 8.270 nan 0.000 0.488 187 Q N -0.811 118.888 119.800 -0.168 0.000 2.462 187 Q HA 0.404 4.746 4.340 0.003 0.000 0.285 187 Q C -0.929 175.052 176.000 -0.033 0.000 1.035 187 Q CA -0.901 54.837 55.803 -0.108 0.000 0.799 187 Q CB 1.646 30.350 28.738 -0.058 0.000 1.452 187 Q HN 0.613 nan 8.270 nan 0.000 0.404 188 T N -1.018 113.558 114.554 0.037 0.000 2.856 188 T HA 0.084 4.436 4.350 0.003 0.000 0.306 188 T C 0.986 175.728 174.700 0.070 0.000 1.062 188 T CA 0.441 62.600 62.100 0.098 0.000 1.083 188 T CB 0.728 69.714 68.868 0.197 0.000 0.984 188 T HN 0.620 nan 8.240 nan 0.000 0.542 189 T N 1.527 116.126 114.554 0.075 0.000 2.720 189 T HA -0.148 4.204 4.350 0.003 0.000 0.268 189 T C 1.622 176.354 174.700 0.052 0.000 1.037 189 T CA 1.810 63.945 62.100 0.059 0.000 1.144 189 T CB -0.599 68.308 68.868 0.066 0.000 0.864 189 T HN 0.949 nan 8.240 nan 0.000 0.444 190 D N 0.653 121.092 120.400 0.064 0.000 2.371 190 D HA 0.105 4.747 4.640 0.003 0.000 0.221 190 D C 1.576 177.890 176.300 0.023 0.000 0.986 190 D CA 0.901 54.930 54.000 0.048 0.000 0.899 190 D CB -0.883 39.954 40.800 0.062 0.000 0.902 190 D HN 0.489 nan 8.370 nan 0.000 0.530 191 G N 0.606 109.421 108.800 0.025 0.000 2.184 191 G HA2 -0.408 3.554 3.960 0.003 0.000 0.264 191 G HA3 -0.408 3.554 3.960 0.003 0.000 0.264 191 G C 1.096 175.957 174.900 -0.065 0.000 0.975 191 G CA 0.616 45.721 45.100 0.008 0.000 0.642 191 G HN 0.486 nan 8.290 nan 0.000 0.536 192 K N -1.164 119.150 120.400 -0.143 0.000 2.305 192 K HA 0.292 4.614 4.320 0.003 0.000 0.199 192 K C 0.101 176.190 176.600 -0.851 0.000 1.047 192 K CA 0.547 56.554 56.287 -0.467 0.000 0.976 192 K CB 0.179 32.381 32.500 -0.498 0.000 0.765 192 K HN 0.401 nan 8.250 nan 0.000 0.474 193 F N 0.362 120.279 119.950 -0.055 0.000 2.540 193 F HA 0.396 4.925 4.527 0.004 0.000 0.317 193 F C -0.014 175.696 175.800 -0.151 0.000 1.104 193 F CA -1.125 56.817 58.000 -0.096 0.000 0.913 193 F CB 1.262 40.223 39.000 -0.066 0.000 1.170 193 F HN -0.278 nan 8.300 nan 0.000 0.450 194 I N 3.406 123.934 120.570 -0.070 0.000 2.428 194 I HA 0.401 4.573 4.170 0.003 0.000 0.289 194 I C -0.760 175.283 176.117 -0.123 0.000 1.019 194 I CA -0.677 60.516 61.300 -0.178 0.000 1.351 194 I CB 1.217 39.051 38.000 -0.277 0.000 1.412 194 I HN 0.222 nan 8.210 nan 0.000 0.513 195 V N 7.327 127.115 119.914 -0.210 0.000 2.443 195 V HA 0.454 4.576 4.120 0.003 0.000 0.293 195 V C -0.422 175.541 176.094 -0.218 0.000 1.021 195 V CA -0.592 61.527 62.300 -0.302 0.000 0.848 195 V CB 1.441 32.902 31.823 -0.605 0.000 0.998 195 V HN 0.531 nan 8.190 nan 0.000 0.424 196 L N 2.375 123.531 121.223 -0.110 0.000 2.371 196 L HA 0.902 5.244 4.340 0.003 0.000 0.262 196 L C -0.644 176.182 176.870 -0.074 0.000 1.006 196 L CA -0.963 53.885 54.840 0.013 0.000 0.818 196 L CB 1.869 44.049 42.059 0.202 0.000 1.354 196 L HN 0.465 nan 8.230 nan 0.000 0.415 197 Q N 1.721 121.438 119.800 -0.137 0.000 2.256 197 Q HA 0.487 4.829 4.340 0.003 0.000 0.254 197 Q C -1.200 174.735 176.000 -0.108 0.000 0.916 197 Q CA 0.169 55.836 55.803 -0.227 0.000 0.932 197 Q CB 0.954 29.361 28.738 -0.552 0.000 1.207 197 Q HN 0.742 nan 8.270 nan 0.000 0.426 198 N N 1.747 120.440 118.700 -0.012 0.000 2.430 198 N HA 0.801 5.543 4.740 0.003 0.000 0.298 198 N C -1.561 174.049 175.510 0.168 0.000 1.130 198 N CA -0.395 52.698 53.050 0.072 0.000 0.894 198 N CB 1.965 40.510 38.487 0.098 0.000 1.209 198 N HN 0.622 nan 8.380 nan 0.000 0.503 199 A N -0.102 122.828 122.820 0.182 0.000 2.456 199 A HA 0.434 4.757 4.320 0.003 0.000 0.288 199 A C 0.160 177.824 177.584 0.134 0.000 1.042 199 A CA -0.571 51.597 52.037 0.219 0.000 0.738 199 A CB 0.571 19.765 19.000 0.324 0.000 1.266 199 A HN 0.616 nan 8.150 nan 0.000 0.407 200 S N 1.729 117.491 115.700 0.103 0.000 2.578 200 S HA 0.200 4.672 4.470 0.003 0.000 0.228 200 S C -0.525 174.109 174.600 0.056 0.000 1.022 200 S CA 0.515 58.758 58.200 0.072 0.000 0.967 200 S CB -0.409 62.826 63.200 0.058 0.000 0.914 200 S HN 0.615 nan 8.310 nan 0.000 0.515 201 P HA 0.460 nan 4.420 nan 0.000 0.261 201 P C 0.373 177.714 177.300 0.068 0.000 1.268 201 P CA 0.034 63.169 63.100 0.059 0.000 0.833 201 P CB -0.106 31.611 31.700 0.029 0.000 1.231 202 A N 1.408 124.266 122.820 0.063 0.000 2.531 202 A HA 0.349 4.671 4.320 0.003 0.000 0.236 202 A C 0.730 178.382 177.584 0.113 0.000 1.062 202 A CA 0.346 52.426 52.037 0.071 0.000 0.760 202 A CB -0.266 18.768 19.000 0.057 0.000 0.995 202 A HN 0.389 nan 8.150 nan 0.000 0.501 203 T N 0.042 114.680 114.554 0.139 0.000 2.907 203 T HA 0.720 5.072 4.350 0.003 0.000 0.284 203 T C -0.045 174.744 174.700 0.148 0.000 1.004 203 T CA 0.128 62.351 62.100 0.205 0.000 1.063 203 T CB 1.095 70.164 68.868 0.334 0.000 0.992 203 T HN 1.806 nan 8.240 nan 0.000 0.483 204 S N 1.696 117.478 115.700 0.137 0.000 2.615 204 S HA 0.675 5.147 4.470 0.003 0.000 0.269 204 S C -1.239 173.409 174.600 0.081 0.000 1.161 204 S CA -1.156 57.108 58.200 0.106 0.000 0.817 204 S CB 0.810 64.073 63.200 0.104 0.000 1.131 204 S HN 0.802 nan 8.310 nan 0.000 0.467 205 I N 1.328 121.940 120.570 0.069 0.000 2.354 205 I HA 0.589 4.761 4.170 0.003 0.000 0.292 205 I C 0.694 176.823 176.117 0.021 0.000 0.989 205 I CA -0.612 60.701 61.300 0.021 0.000 1.188 205 I CB 1.727 39.744 38.000 0.028 0.000 1.342 205 I HN 0.923 nan 8.210 nan 0.000 0.457 206 G N 7.013 115.824 108.800 0.018 0.000 2.367 206 G HA2 0.649 4.611 3.960 0.003 0.000 0.314 206 G HA3 0.649 4.611 3.960 0.003 0.000 0.314 206 G C -0.634 174.147 174.900 -0.198 0.000 1.130 206 G CA -0.369 44.711 45.100 -0.034 0.000 0.864 206 G HN 0.343 nan 8.290 nan 0.000 0.486 207 I N 1.959 122.272 120.570 -0.429 0.000 2.406 207 I HA 0.321 4.494 4.170 0.003 0.000 0.290 207 I C -0.374 175.584 176.117 -0.264 0.000 0.999 207 I CA -0.977 60.162 61.300 -0.269 0.000 1.124 207 I CB 1.403 39.266 38.000 -0.228 0.000 1.289 207 I HN 0.041 nan 8.210 nan 0.000 0.441 208 V N 5.021 124.909 119.914 -0.044 0.000 2.417 208 V HA 0.258 4.380 4.120 0.003 0.000 0.291 208 V C -0.064 176.099 176.094 0.116 0.000 1.024 208 V CA -0.650 61.670 62.300 0.032 0.000 0.861 208 V CB 2.087 33.938 31.823 0.047 0.000 0.985 208 V HN 0.646 nan 8.190 nan 0.000 0.436 209 D N 4.145 124.623 120.400 0.130 0.000 2.336 209 D HA 0.166 4.808 4.640 0.003 0.000 0.249 209 D C 0.928 177.155 176.300 -0.121 0.000 1.213 209 D CA 0.011 54.026 54.000 0.026 0.000 0.870 209 D CB 1.921 42.812 40.800 0.151 0.000 1.076 209 D HN 0.243 nan 8.370 nan 0.000 0.483 210 V N 4.695 124.454 119.914 -0.257 0.000 2.295 210 V HA -0.245 3.877 4.120 0.003 0.000 0.246 210 V C 2.497 178.511 176.094 -0.133 0.000 1.049 210 V CA 2.153 64.326 62.300 -0.212 0.000 1.024 210 V CB -0.792 30.883 31.823 -0.246 0.000 0.648 210 V HN 0.705 nan 8.190 nan 0.000 0.447 211 A N -0.220 122.508 122.820 -0.154 0.000 1.883 211 A HA -0.243 4.079 4.320 0.003 0.000 0.217 211 A C 2.276 179.825 177.584 -0.057 0.000 1.186 211 A CA 2.033 54.013 52.037 -0.094 0.000 0.624 211 A CB -0.437 18.500 19.000 -0.104 0.000 0.822 211 A HN 0.550 nan 8.150 nan 0.000 0.444 212 K N -1.633 118.738 120.400 -0.048 0.000 2.296 212 K HA 0.136 4.458 4.320 0.003 0.000 0.200 212 K C 1.011 177.609 176.600 -0.003 0.000 1.048 212 K CA 0.494 56.774 56.287 -0.012 0.000 0.966 212 K CB -0.191 32.319 32.500 0.015 0.000 0.754 212 K HN 0.713 nan 8.250 nan 0.000 0.466 213 G N 2.740 111.532 108.800 -0.014 0.000 2.246 213 G HA2 -0.197 3.765 3.960 0.003 0.000 0.273 213 G HA3 -0.197 3.765 3.960 0.003 0.000 0.273 213 G C -0.877 174.046 174.900 0.039 0.000 1.055 213 G CA 0.315 45.417 45.100 0.003 0.000 0.851 213 G HN 0.262 nan 8.290 nan 0.000 0.500 214 D N -1.513 118.920 120.400 0.056 0.000 2.732 214 D HA 0.383 5.025 4.640 0.003 0.000 0.229 214 D C -0.490 175.896 176.300 0.144 0.000 1.152 214 D CA -0.653 53.406 54.000 0.098 0.000 0.854 214 D CB 1.083 41.933 40.800 0.083 0.000 1.590 214 D HN 0.115 nan 8.370 nan 0.000 0.468 215 Y N 1.629 121.954 120.300 0.041 0.000 2.480 215 Y HA 0.223 4.776 4.550 0.003 0.000 0.341 215 Y C 1.171 177.097 175.900 0.045 0.000 1.031 215 Y CA 0.265 58.391 58.100 0.044 0.000 1.295 215 Y CB 0.569 39.050 38.460 0.036 0.000 1.162 215 Y HN 0.188 nan 8.280 nan 0.000 0.523 216 V N 1.219 121.042 119.914 -0.152 0.000 3.604 216 V HA 0.412 4.534 4.120 0.003 0.000 0.277 216 V C -0.383 175.620 176.094 -0.151 0.000 1.399 216 V CA 0.430 62.686 62.300 -0.073 0.000 1.034 216 V CB 0.514 32.337 31.823 -0.001 0.000 0.824 216 V HN 0.618 nan 8.190 nan 0.000 0.439 217 E N -0.019 119.974 120.200 -0.345 0.000 2.375 217 E HA 0.467 4.819 4.350 0.003 0.000 0.280 217 E C -2.175 174.243 176.600 -0.303 0.000 0.972 217 E CA -0.337 55.925 56.400 -0.230 0.000 0.782 217 E CB 2.055 31.645 29.700 -0.184 0.000 1.229 217 E HN 0.204 nan 8.360 nan 0.000 0.439 218 D N 3.252 123.602 120.400 -0.082 0.000 2.542 218 D HA 0.281 4.924 4.640 0.003 0.000 0.252 218 D C -1.046 175.273 176.300 0.032 0.000 1.222 218 D CA -0.409 53.608 54.000 0.028 0.000 0.895 218 D CB 1.655 42.558 40.800 0.172 0.000 1.207 218 D HN 0.249 nan 8.370 nan 0.000 0.558 219 V N 4.496 124.433 119.914 0.038 0.000 2.267 219 V HA 0.065 4.187 4.120 0.003 0.000 0.254 219 V C 1.923 178.051 176.094 0.058 0.000 1.144 219 V CA -0.009 62.320 62.300 0.047 0.000 0.992 219 V CB 0.106 31.981 31.823 0.087 0.000 1.199 219 V HN 0.663 nan 8.190 nan 0.000 0.493 220 T N 0.584 115.166 114.554 0.047 0.000 3.035 220 T HA -0.082 4.271 4.350 0.003 0.000 0.268 220 T C 1.900 176.623 174.700 0.038 0.000 1.109 220 T CA 0.963 63.091 62.100 0.047 0.000 1.119 220 T CB 0.023 68.915 68.868 0.041 0.000 0.900 220 T HN 0.618 nan 8.240 nan 0.000 0.503 221 A N 1.599 124.435 122.820 0.027 0.000 2.076 221 A HA 0.322 4.644 4.320 0.003 0.000 0.220 221 A C 2.474 180.076 177.584 0.029 0.000 1.160 221 A CA 1.393 53.440 52.037 0.016 0.000 0.653 221 A CB -1.027 17.971 19.000 -0.003 0.000 0.801 221 A HN 0.784 nan 8.150 nan 0.000 0.455 222 A N -0.747 122.105 122.820 0.052 0.000 2.302 222 A HA 0.609 4.931 4.320 0.003 0.000 0.219 222 A C 1.120 178.754 177.584 0.084 0.000 1.243 222 A CA 0.483 52.564 52.037 0.073 0.000 0.856 222 A CB -0.946 18.115 19.000 0.103 0.000 0.893 222 A HN 0.981 nan 8.150 nan 0.000 0.491 223 A N -0.809 122.052 122.820 0.068 0.000 2.540 223 A HA 0.429 4.751 4.320 0.003 0.000 0.239 223 A C 1.659 179.282 177.584 0.065 0.000 1.061 223 A CA 0.667 52.746 52.037 0.071 0.000 0.758 223 A CB -0.582 18.448 19.000 0.050 0.000 0.991 223 A HN 1.959 nan 8.150 nan 0.000 0.502 224 G N 0.651 109.498 108.800 0.078 0.000 2.184 224 G HA2 -0.271 3.691 3.960 0.003 0.000 0.264 224 G HA3 -0.271 3.691 3.960 0.003 0.000 0.264 224 G C 0.393 175.342 174.900 0.083 0.000 0.975 224 G CA 0.427 45.561 45.100 0.057 0.000 0.642 224 G HN 1.169 nan 8.290 nan 0.000 0.536 225 c N -0.711 117.970 118.600 0.135 0.000 2.423 225 c HA 0.908 5.481 4.570 0.003 0.000 0.378 225 c C 0.252 174.547 174.090 0.342 0.000 1.244 225 c CA -0.825 55.608 56.329 0.173 0.000 1.978 225 c CB 1.430 44.015 42.510 0.125 0.000 2.252 225 c HN 0.514 nan 8.230 nan 0.000 0.526 226 W N 1.028 122.341 121.300 0.021 0.000 3.439 226 W HA 0.473 5.135 4.660 0.003 0.000 0.323 226 W C -0.573 175.964 176.519 0.029 0.000 1.174 226 W CA 0.189 57.545 57.345 0.019 0.000 1.224 226 W CB 1.656 31.113 29.460 -0.004 0.000 1.348 226 W HN 1.216 nan 8.180 nan 0.000 0.498 227 S N 1.850 117.283 115.700 -0.444 0.000 3.656 227 S HA -0.162 4.310 4.470 0.003 0.000 0.764 227 S C -1.900 172.631 174.600 -0.116 0.000 1.134 227 S CA -0.319 57.666 58.200 -0.358 0.000 1.138 227 S CB -1.090 61.986 63.200 -0.205 0.000 0.596 227 S HN 0.903 nan 8.310 nan 0.000 0.459 228 V N 2.121 121.979 119.914 -0.093 0.000 2.444 228 V HA 0.666 4.788 4.120 0.003 0.000 0.294 228 V C -0.202 175.908 176.094 0.026 0.000 1.022 228 V CA -0.505 61.763 62.300 -0.054 0.000 0.850 228 V CB 1.328 33.010 31.823 -0.236 0.000 0.992 228 V HN 0.787 nan 8.190 nan 0.000 0.426 229 I N 7.482 128.115 120.570 0.106 0.000 2.405 229 I HA 0.413 4.585 4.170 0.003 0.000 0.280 229 I C -2.459 173.698 176.117 0.066 0.000 1.027 229 I CA -1.798 59.563 61.300 0.103 0.000 1.161 229 I CB 1.639 39.739 38.000 0.166 0.000 1.300 229 I HN 0.424 nan 8.210 nan 0.000 0.463 230 P HA 0.113 nan 4.420 nan 0.000 0.269 230 P C -0.970 176.289 177.300 -0.067 0.000 1.209 230 P CA -0.387 62.737 63.100 0.041 0.000 0.776 230 P CB 0.442 32.165 31.700 0.037 0.000 0.876 231 Q N 3.722 123.441 119.800 -0.136 0.000 2.349 231 Q HA 0.171 4.513 4.340 0.003 0.000 0.254 231 Q C -1.715 174.332 176.000 0.078 0.000 0.980 231 Q CA -1.557 54.106 55.803 -0.234 0.000 0.924 231 Q CB 0.730 29.234 28.738 -0.390 0.000 1.209 231 Q HN 0.344 nan 8.270 nan 0.000 0.445 232 P HA -0.113 nan 4.420 nan 0.000 0.234 232 P C 0.385 177.774 177.300 0.148 0.000 1.167 232 P CA 0.876 64.069 63.100 0.155 0.000 0.763 232 P CB 0.253 32.043 31.700 0.149 0.000 0.835 233 N N -0.987 117.837 118.700 0.207 0.000 2.280 233 N HA 0.030 4.772 4.740 0.003 0.000 0.192 233 N C 0.268 175.849 175.510 0.118 0.000 1.109 233 N CA 0.120 53.260 53.050 0.150 0.000 0.855 233 N CB 0.136 38.719 38.487 0.160 0.000 0.974 233 N HN 0.061 nan 8.380 nan 0.000 0.482 234 R N -0.069 120.494 120.500 0.105 0.000 2.771 234 R HA 0.352 4.694 4.340 0.003 0.000 0.274 234 R C -1.949 174.389 176.300 0.064 0.000 0.987 234 R CA -1.580 54.562 56.100 0.071 0.000 0.908 234 R CB 2.274 32.607 30.300 0.054 0.000 1.213 234 R HN -0.092 nan 8.270 nan 0.000 0.468 235 P HA -0.035 nan 4.420 nan 0.000 0.220 235 P C -0.051 177.307 177.300 0.098 0.000 1.152 235 P CA 1.069 64.213 63.100 0.074 0.000 0.812 235 P CB 0.493 32.235 31.700 0.070 0.000 0.792 236 R N -0.749 119.802 120.500 0.086 0.000 2.635 236 R HA 0.375 4.717 4.340 0.003 0.000 0.393 236 R C -0.462 175.877 176.300 0.065 0.000 1.070 236 R CA -0.043 56.123 56.100 0.110 0.000 1.118 236 R CB 0.844 31.203 30.300 0.099 0.000 1.341 236 R HN -0.035 nan 8.270 nan 0.000 0.628 237 S N 0.970 116.701 115.700 0.051 0.000 2.536 237 S HA 0.779 5.251 4.470 0.003 0.000 0.298 237 S C -0.873 173.740 174.600 0.021 0.000 1.083 237 S CA -0.687 57.474 58.200 -0.064 0.000 0.995 237 S CB 1.458 64.596 63.200 -0.103 0.000 1.058 237 S HN 0.327 nan 8.310 nan 0.000 0.488 238 F N -0.748 119.130 119.950 -0.120 0.000 2.713 238 F HA 0.791 5.321 4.527 0.004 0.000 0.311 238 F C -1.359 174.364 175.800 -0.128 0.000 1.141 238 F CA -1.343 56.576 58.000 -0.135 0.000 0.939 238 F CB 1.013 39.959 39.000 -0.090 0.000 1.325 238 F HN 0.394 nan 8.300 nan 0.000 0.453 239 M N 1.289 120.945 119.600 0.093 0.000 2.662 239 M HA 0.669 5.152 4.480 0.003 0.000 0.310 239 M C -0.844 175.560 176.300 0.172 0.000 1.204 239 M CA -0.782 54.541 55.300 0.038 0.000 0.891 239 M CB 2.584 35.178 32.600 -0.011 0.000 1.732 239 M HN 0.855 nan 8.290 nan 0.000 0.467 240 T N 0.911 115.533 114.554 0.115 0.000 2.896 240 T HA 0.715 5.067 4.350 0.003 0.000 0.297 240 T C -1.437 173.307 174.700 0.073 0.000 1.108 240 T CA -0.622 61.547 62.100 0.114 0.000 1.004 240 T CB 1.153 70.103 68.868 0.136 0.000 1.159 240 T HN 0.537 nan 8.240 nan 0.000 0.499 241 I N 3.008 123.624 120.570 0.076 0.000 2.331 241 I HA 0.387 4.559 4.170 0.003 0.000 0.292 241 I C 0.259 176.430 176.117 0.090 0.000 0.998 241 I CA -0.591 60.744 61.300 0.058 0.000 1.267 241 I CB 0.796 38.814 38.000 0.030 0.000 1.386 241 I HN 0.579 nan 8.210 nan 0.000 0.476 242 c N 3.553 122.180 118.600 0.046 0.000 2.407 242 c HA 0.403 4.976 4.570 0.003 0.000 0.366 242 c C 1.899 175.971 174.090 -0.029 0.000 1.213 242 c CA -0.469 55.872 56.329 0.020 0.000 2.011 242 c CB 1.269 43.777 42.510 -0.003 0.000 2.306 242 c HN 0.993 nan 8.230 nan 0.000 0.527 243 G N 0.658 109.436 108.800 -0.036 0.000 2.559 243 G HA2 -0.159 3.803 3.960 0.003 0.000 0.216 243 G HA3 -0.159 3.803 3.960 0.003 0.000 0.216 243 G C 0.933 175.747 174.900 -0.144 0.000 1.126 243 G CA 1.151 46.205 45.100 -0.077 0.000 0.778 243 G HN 0.928 nan 8.290 nan 0.000 0.543 244 D N -0.444 119.864 120.400 -0.153 0.000 2.349 244 D HA 0.142 4.784 4.640 0.003 0.000 0.224 244 D C 1.726 177.821 176.300 -0.342 0.000 1.029 244 D CA 0.668 54.550 54.000 -0.198 0.000 0.879 244 D CB -0.566 40.153 40.800 -0.135 0.000 0.906 244 D HN 0.438 nan 8.370 nan 0.000 0.528 245 G N -0.675 107.829 108.800 -0.493 0.000 2.159 245 G HA2 -0.145 3.817 3.960 0.003 0.000 0.256 245 G HA3 -0.145 3.817 3.960 0.003 0.000 0.256 245 G C 0.548 175.133 174.900 -0.524 0.000 0.977 245 G CA 0.187 44.678 45.100 -1.014 0.000 0.652 245 G HN 0.830 nan 8.290 nan 0.000 0.531 246 G N -1.150 107.510 108.800 -0.234 0.000 2.753 246 G HA2 0.769 4.731 3.960 0.003 0.000 0.285 246 G HA3 0.769 4.731 3.960 0.003 0.000 0.285 246 G C -0.482 174.401 174.900 -0.029 0.000 1.344 246 G CA -1.116 43.929 45.100 -0.092 0.000 1.050 246 G HN 0.660 nan 8.290 nan 0.000 0.532 247 L N -0.103 121.119 121.223 -0.003 0.000 2.346 247 L HA 0.481 4.823 4.340 0.003 0.000 0.276 247 L C -0.911 175.958 176.870 -0.002 0.000 1.006 247 L CA -0.859 53.988 54.840 0.012 0.000 0.817 247 L CB 2.076 44.159 42.059 0.040 0.000 1.272 247 L HN 0.342 nan 8.230 nan 0.000 0.421 248 L N 2.290 123.510 121.223 -0.005 0.000 2.282 248 L HA 0.529 4.871 4.340 0.003 0.000 0.288 248 L C -0.211 176.615 176.870 -0.072 0.000 1.033 248 L CA 0.457 55.278 54.840 -0.031 0.000 0.807 248 L CB 1.608 43.657 42.059 -0.017 0.000 1.209 248 L HN 0.495 nan 8.230 nan 0.000 0.423 249 T N 6.409 120.893 114.554 -0.116 0.000 2.795 249 T HA 0.590 4.942 4.350 0.003 0.000 0.282 249 T C -0.317 174.202 174.700 -0.300 0.000 0.980 249 T CA -0.262 61.714 62.100 -0.207 0.000 1.012 249 T CB 0.848 69.627 68.868 -0.148 0.000 0.936 249 T HN 0.328 nan 8.240 nan 0.000 0.457 250 I N 4.005 124.234 120.570 -0.567 0.000 2.406 250 I HA 0.363 4.535 4.170 0.003 0.000 0.290 250 I C -0.315 175.432 176.117 -0.616 0.000 0.999 250 I CA -0.912 59.999 61.300 -0.649 0.000 1.124 250 I CB 1.704 39.116 38.000 -0.980 0.000 1.289 250 I HN 0.542 nan 8.210 nan 0.000 0.441 251 N N 7.525 126.022 118.700 -0.337 0.000 2.446 251 N HA 0.473 5.215 4.740 0.003 0.000 0.265 251 N C -0.542 174.860 175.510 -0.180 0.000 0.975 251 N CA -0.479 52.438 53.050 -0.220 0.000 0.928 251 N CB 2.407 40.810 38.487 -0.140 0.000 1.160 251 N HN 0.437 nan 8.380 nan 0.000 0.495 252 L N 0.815 121.946 121.223 -0.153 0.000 2.375 252 L HA 0.466 4.808 4.340 0.003 0.000 0.271 252 L C 1.570 178.348 176.870 -0.154 0.000 1.107 252 L CA -0.699 54.034 54.840 -0.178 0.000 0.806 252 L CB 0.747 42.649 42.059 -0.261 0.000 1.146 252 L HN 0.433 nan 8.230 nan 0.000 0.447 253 G N 0.606 109.309 108.800 -0.163 0.000 2.621 253 G HA2 0.142 4.104 3.960 0.003 0.000 0.271 253 G HA3 0.142 4.104 3.960 0.003 0.000 0.271 253 G C 0.407 175.248 174.900 -0.098 0.000 1.236 253 G CA -0.392 44.647 45.100 -0.102 0.000 0.958 253 G HN 0.817 nan 8.290 nan 0.000 0.512 254 E N -0.263 119.941 120.200 0.007 0.000 2.478 254 E HA -0.084 4.269 4.350 0.003 0.000 0.198 254 E C 1.092 177.803 176.600 0.186 0.000 1.046 254 E CA 0.898 57.371 56.400 0.122 0.000 0.870 254 E CB 0.211 29.971 29.700 0.101 0.000 0.818 254 E HN 0.608 nan 8.360 nan 0.000 0.527 255 D N -0.922 119.507 120.400 0.047 0.000 2.339 255 D HA 0.038 4.681 4.640 0.003 0.000 0.217 255 D C 1.363 177.615 176.300 -0.081 0.000 1.050 255 D CA 0.629 54.665 54.000 0.060 0.000 0.856 255 D CB 0.204 41.011 40.800 0.013 0.000 0.922 255 D HN 0.142 nan 8.370 nan 0.000 0.518 256 G N 0.273 108.746 108.800 -0.544 0.000 2.179 256 G HA2 -0.319 3.643 3.960 0.003 0.000 0.260 256 G HA3 -0.319 3.643 3.960 0.003 0.000 0.260 256 G C 0.238 174.867 174.900 -0.452 0.000 0.977 256 G CA 0.309 44.800 45.100 -1.014 0.000 0.641 256 G HN 0.462 nan 8.290 nan 0.000 0.533 257 K N 0.194 120.439 120.400 -0.258 0.000 2.126 257 K HA 0.520 4.842 4.320 0.003 0.000 0.257 257 K C 0.729 177.236 176.600 -0.155 0.000 1.007 257 K CA -0.686 55.504 56.287 -0.161 0.000 0.928 257 K CB 1.762 34.203 32.500 -0.098 0.000 1.013 257 K HN 0.014 nan 8.250 nan 0.000 0.473 258 V N 2.724 122.570 119.914 -0.115 0.000 2.458 258 V HA -0.084 4.038 4.120 0.003 0.000 0.287 258 V C 1.070 177.107 176.094 -0.096 0.000 1.009 258 V CA 0.622 62.858 62.300 -0.108 0.000 1.091 258 V CB 0.447 32.219 31.823 -0.085 0.000 0.960 258 V HN 0.994 nan 8.190 nan 0.000 0.476 259 A N 4.471 127.228 122.820 -0.104 0.000 1.997 259 A HA 0.392 4.715 4.320 0.003 0.000 0.212 259 A C 0.969 178.510 177.584 -0.072 0.000 1.178 259 A CA 0.873 52.863 52.037 -0.080 0.000 0.698 259 A CB 0.153 19.108 19.000 -0.075 0.000 0.842 259 A HN 1.065 nan 8.150 nan 0.000 0.458 260 S N -1.588 114.058 115.700 -0.090 0.000 2.615 260 S HA 0.554 5.026 4.470 0.003 0.000 0.268 260 S C -1.152 173.382 174.600 -0.109 0.000 1.146 260 S CA -0.353 57.798 58.200 -0.081 0.000 0.818 260 S CB 0.828 63.989 63.200 -0.065 0.000 1.111 260 S HN 0.885 nan 8.310 nan 0.000 0.465 261 Q N -0.311 119.434 119.800 -0.093 0.000 2.534 261 Q HA 0.830 5.172 4.340 0.003 0.000 0.290 261 Q C -1.437 174.517 176.000 -0.077 0.000 0.991 261 Q CA -0.957 54.781 55.803 -0.108 0.000 0.783 261 Q CB 1.886 30.564 28.738 -0.100 0.000 1.470 261 Q HN 1.331 nan 8.270 nan 0.000 0.406 262 S N 0.469 116.123 115.700 -0.077 0.000 2.570 262 S HA 0.765 5.237 4.470 0.003 0.000 0.270 262 S C -1.225 173.350 174.600 -0.043 0.000 1.149 262 S CA -1.128 57.043 58.200 -0.049 0.000 0.837 262 S CB 1.995 65.173 63.200 -0.036 0.000 1.124 262 S HN 0.593 nan 8.310 nan 0.000 0.465 263 R N 1.646 122.130 120.500 -0.027 0.000 2.480 263 R HA 0.605 4.947 4.340 0.003 0.000 0.306 263 R C 0.060 176.354 176.300 -0.009 0.000 0.958 263 R CA -0.481 55.606 56.100 -0.021 0.000 0.861 263 R CB 1.756 32.042 30.300 -0.024 0.000 1.171 263 R HN 1.000 nan 8.270 nan 0.000 0.445 264 S N 1.769 117.469 115.700 -0.000 0.000 2.624 264 S HA 0.319 4.792 4.470 0.003 0.000 0.263 264 S C 0.263 174.864 174.600 0.002 0.000 1.287 264 S CA -0.597 57.612 58.200 0.015 0.000 0.990 264 S CB 1.233 64.456 63.200 0.038 0.000 0.950 264 S HN 0.369 nan 8.310 nan 0.000 0.561 265 K N 0.427 120.834 120.400 0.012 0.000 2.187 265 K HA 0.080 4.402 4.320 0.003 0.000 0.247 265 K C 0.423 177.015 176.600 -0.013 0.000 1.019 265 K CA -0.295 55.992 56.287 0.001 0.000 0.893 265 K CB 0.156 32.666 32.500 0.017 0.000 1.025 265 K HN 0.681 nan 8.250 nan 0.000 0.500 266 Q N 1.750 121.526 119.800 -0.040 0.000 2.274 266 Q HA -0.088 4.254 4.340 0.003 0.000 0.280 266 Q C 0.538 176.515 176.000 -0.037 0.000 1.047 266 Q CA 0.219 55.969 55.803 -0.089 0.000 0.907 266 Q CB 0.655 29.321 28.738 -0.120 0.000 1.171 266 Q HN 0.590 nan 8.270 nan 0.000 0.381 267 M N 5.080 124.652 119.600 -0.046 0.000 2.412 267 M HA 0.152 4.634 4.480 0.003 0.000 0.263 267 M C -0.559 175.760 176.300 0.032 0.000 1.122 267 M CA 0.764 56.114 55.300 0.083 0.000 1.179 267 M CB 0.532 33.228 32.600 0.160 0.000 1.335 267 M HN 0.612 nan 8.290 nan 0.000 0.465 268 F N -1.624 118.130 119.950 -0.326 0.000 2.613 268 F HA 0.611 5.140 4.527 0.004 0.000 0.314 268 F C -0.589 175.054 175.800 -0.261 0.000 1.075 268 F CA -1.358 56.331 58.000 -0.519 0.000 0.945 268 F CB 0.991 39.379 39.000 -1.020 0.000 1.310 268 F HN -0.233 nan 8.300 nan 0.000 0.467 269 S N 1.657 117.256 115.700 -0.169 0.000 2.448 269 S HA 0.272 4.744 4.470 0.003 0.000 0.279 269 S C 0.779 175.293 174.600 -0.143 0.000 1.195 269 S CA -0.552 57.538 58.200 -0.182 0.000 1.051 269 S CB 0.773 63.951 63.200 -0.037 0.000 0.948 269 S HN 0.639 nan 8.310 nan 0.000 0.493 270 V N 6.443 126.164 119.914 -0.321 0.000 2.332 270 V HA -0.120 4.002 4.120 0.003 0.000 0.248 270 V C 2.413 178.456 176.094 -0.086 0.000 1.055 270 V CA 1.576 63.781 62.300 -0.159 0.000 1.038 270 V CB -0.464 31.221 31.823 -0.229 0.000 0.651 270 V HN 0.720 nan 8.190 nan 0.000 0.450 271 K N -0.273 120.072 120.400 -0.091 0.000 2.116 271 K HA -0.051 4.271 4.320 0.003 0.000 0.203 271 K C 1.689 178.276 176.600 -0.022 0.000 1.052 271 K CA 1.195 57.442 56.287 -0.066 0.000 0.952 271 K CB -0.367 32.096 32.500 -0.061 0.000 0.729 271 K HN 0.463 nan 8.250 nan 0.000 0.446 272 D N -0.057 120.348 120.400 0.008 0.000 2.355 272 D HA -0.032 4.610 4.640 0.003 0.000 0.206 272 D C -0.103 176.300 176.300 0.172 0.000 1.010 272 D CA 0.643 54.675 54.000 0.054 0.000 0.875 272 D CB 0.394 41.208 40.800 0.023 0.000 0.966 272 D HN 0.042 nan 8.370 nan 0.000 0.512 273 D N 0.119 120.624 120.400 0.175 0.000 3.118 273 D HA 0.122 4.764 4.640 0.003 0.000 0.286 273 D C -2.715 173.644 176.300 0.098 0.000 1.255 273 D CA -1.551 52.611 54.000 0.270 0.000 0.748 273 D CB 1.067 42.074 40.800 0.345 0.000 1.332 273 D HN -0.110 nan 8.370 nan 0.000 0.575 274 P HA 0.122 nan 4.420 nan 0.000 0.266 274 P C 0.411 177.435 177.300 -0.460 0.000 1.195 274 P CA -0.172 62.726 63.100 -0.336 0.000 0.768 274 P CB 0.693 31.930 31.700 -0.772 0.000 0.838 275 I N -0.708 119.442 120.570 -0.699 0.000 2.577 275 I HA 0.426 4.598 4.170 0.003 0.000 0.300 275 I C 0.114 176.094 176.117 -0.228 0.000 0.990 275 I CA -1.099 59.923 61.300 -0.463 0.000 1.283 275 I CB 0.279 37.823 38.000 -0.760 0.000 1.411 275 I HN 0.006 nan 8.210 nan 0.000 0.515 276 F N 3.911 123.878 119.950 0.028 0.000 2.518 276 F HA 0.178 4.707 4.527 0.003 0.000 0.359 276 F C 1.595 177.453 175.800 0.097 0.000 1.118 276 F CA -0.213 57.845 58.000 0.098 0.000 1.287 276 F CB 0.676 39.749 39.000 0.122 0.000 1.132 276 F HN 0.544 nan 8.300 nan 0.000 0.587 277 I N 0.382 121.104 120.570 0.252 0.000 2.676 277 I HA 0.114 4.287 4.170 0.003 0.000 0.259 277 I C 1.094 177.437 176.117 0.376 0.000 1.194 277 I CA 0.259 61.692 61.300 0.222 0.000 1.473 277 I CB -0.655 37.410 38.000 0.109 0.000 1.096 277 I HN 0.437 nan 8.210 nan 0.000 0.443 278 A N 4.213 127.257 122.820 0.374 0.000 2.491 278 A HA 0.408 4.730 4.320 0.003 0.000 0.261 278 A C -2.244 175.462 177.584 0.202 0.000 1.101 278 A CA -1.029 51.188 52.037 0.301 0.000 0.772 278 A CB -0.700 18.466 19.000 0.276 0.000 1.043 278 A HN 0.269 nan 8.150 nan 0.000 0.501 279 P HA 0.408 nan 4.420 nan 0.000 0.284 279 P C -0.675 176.539 177.300 -0.142 0.000 1.258 279 P CA -0.364 62.567 63.100 -0.282 0.000 0.824 279 P CB 1.565 33.136 31.700 -0.215 0.000 1.038 280 A N 3.383 126.093 122.820 -0.183 0.000 2.478 280 A HA 0.383 4.705 4.320 0.003 0.000 0.327 280 A C -0.447 177.153 177.584 0.027 0.000 1.431 280 A CA -0.451 51.579 52.037 -0.012 0.000 1.014 280 A CB -0.766 18.264 19.000 0.050 0.000 1.143 280 A HN 0.496 nan 8.150 nan 0.000 0.532 281 L N 2.533 123.778 121.223 0.037 0.000 2.257 281 L HA 0.480 4.822 4.340 0.003 0.000 0.290 281 L C -0.300 176.621 176.870 0.086 0.000 1.044 281 L CA -0.028 54.849 54.840 0.060 0.000 0.810 281 L CB 0.913 43.017 42.059 0.075 0.000 1.193 281 L HN 0.650 nan 8.230 nan 0.000 0.425 282 D N 2.365 122.811 120.400 0.076 0.000 2.529 282 D HA 0.171 4.813 4.640 0.003 0.000 0.273 282 D C 0.727 177.058 176.300 0.051 0.000 1.197 282 D CA -0.355 53.672 54.000 0.043 0.000 1.070 282 D CB 1.538 42.345 40.800 0.012 0.000 1.134 282 D HN 0.556 nan 8.370 nan 0.000 0.590 283 K N -0.634 119.771 120.400 0.009 0.000 2.147 283 K HA -0.135 4.187 4.320 0.003 0.000 0.205 283 K C 0.428 177.029 176.600 0.002 0.000 1.049 283 K CA 1.674 57.982 56.287 0.036 0.000 0.936 283 K CB 0.200 32.705 32.500 0.008 0.000 0.722 283 K HN 0.396 nan 8.250 nan 0.000 0.446 284 D N -0.824 119.408 120.400 -0.280 0.000 2.556 284 D HA 0.038 4.680 4.640 0.003 0.000 0.237 284 D C -0.632 174.816 176.300 -1.420 0.000 1.296 284 D CA -0.347 53.231 54.000 -0.703 0.000 0.807 284 D CB 0.166 40.769 40.800 -0.328 0.000 1.084 284 D HN 0.268 nan 8.370 nan 0.000 0.510 285 K N -1.022 118.734 120.400 -1.073 0.000 2.575 285 K HA 0.786 5.108 4.320 0.003 0.000 0.279 285 K C -1.840 174.605 176.600 -0.258 0.000 0.969 285 K CA -1.136 54.707 56.287 -0.740 0.000 0.868 285 K CB 1.902 34.142 32.500 -0.433 0.000 1.457 285 K HN -0.033 nan 8.250 nan 0.000 0.426 286 A N 1.685 124.429 122.820 -0.126 0.000 2.414 286 A HA 0.620 4.942 4.320 0.003 0.000 0.306 286 A C -1.386 175.906 177.584 -0.486 0.000 1.054 286 A CA -0.788 51.125 52.037 -0.206 0.000 0.724 286 A CB 0.963 19.955 19.000 -0.013 0.000 1.267 286 A HN 0.737 nan 8.150 nan 0.000 0.418 287 H N 0.476 119.392 119.070 -0.256 0.000 2.569 287 H HA 0.668 5.226 4.556 0.003 0.000 0.357 287 H C -1.600 173.437 175.328 -0.485 0.000 1.153 287 H CA -0.216 55.735 56.048 -0.162 0.000 1.193 287 H CB 1.662 31.415 29.762 -0.015 0.000 1.602 287 H HN 0.537 nan 8.280 nan 0.000 0.523 288 F N 0.513 120.579 119.950 0.193 0.000 2.565 288 F HA 0.314 4.843 4.527 0.003 0.000 0.313 288 F C 0.201 176.057 175.800 0.094 0.000 1.091 288 F CA -1.113 56.961 58.000 0.124 0.000 0.915 288 F CB 1.959 41.004 39.000 0.075 0.000 1.208 288 F HN 0.276 nan 8.300 nan 0.000 0.453 289 V N -0.226 119.835 119.914 0.245 0.000 2.732 289 V HA 0.892 5.014 4.120 0.003 0.000 0.310 289 V C -0.174 176.126 176.094 0.343 0.000 1.053 289 V CA -0.627 61.770 62.300 0.163 0.000 0.957 289 V CB 1.394 33.215 31.823 -0.004 0.000 1.018 289 V HN 0.854 nan 8.190 nan 0.000 0.452 290 S N 2.168 118.046 115.700 0.296 0.000 2.718 290 S HA 0.488 4.960 4.470 0.003 0.000 0.300 290 S C 0.562 175.369 174.600 0.345 0.000 1.117 290 S CA -0.571 57.807 58.200 0.295 0.000 1.002 290 S CB 1.015 64.382 63.200 0.279 0.000 1.092 290 S HN 0.719 nan 8.310 nan 0.000 0.542 291 Y N -0.486 119.697 120.300 -0.195 0.000 2.315 291 Y HA -0.146 4.406 4.550 0.004 0.000 0.288 291 Y C 1.074 176.714 175.900 -0.434 0.000 1.154 291 Y CA 1.246 59.096 58.100 -0.416 0.000 1.229 291 Y CB -0.229 37.712 38.460 -0.864 0.000 0.980 291 Y HN 0.716 nan 8.280 nan 0.000 0.540 292 Y N -1.112 119.313 120.300 0.209 0.000 2.485 292 Y HA 0.308 4.861 4.550 0.004 0.000 0.260 292 Y C 1.510 177.462 175.900 0.087 0.000 1.173 292 Y CA 0.107 58.280 58.100 0.121 0.000 1.252 292 Y CB 0.682 39.202 38.460 0.100 0.000 1.123 292 Y HN 0.103 nan 8.280 nan 0.000 0.524 293 G N 0.462 109.354 108.800 0.153 0.000 2.132 293 G HA2 -0.259 3.703 3.960 0.003 0.000 0.228 293 G HA3 -0.259 3.703 3.960 0.003 0.000 0.228 293 G C -0.230 174.679 174.900 0.014 0.000 1.000 293 G CA -0.322 44.817 45.100 0.064 0.000 0.693 293 G HN 0.281 nan 8.290 nan 0.000 0.515 294 N N -0.761 117.959 118.700 0.034 0.000 2.482 294 N HA 0.671 5.413 4.740 0.003 0.000 0.279 294 N C -0.058 175.289 175.510 -0.273 0.000 1.182 294 N CA -0.208 52.765 53.050 -0.127 0.000 0.969 294 N CB 1.919 40.376 38.487 -0.050 0.000 1.201 294 N HN 0.153 nan 8.380 nan 0.000 0.523 295 V N 1.582 121.112 119.914 -0.641 0.000 2.588 295 V HA 0.429 4.551 4.120 0.003 0.000 0.304 295 V C -1.114 174.612 176.094 -0.612 0.000 1.042 295 V CA -0.681 61.203 62.300 -0.693 0.000 0.877 295 V CB 0.799 31.716 31.823 -1.510 0.000 0.996 295 V HN 0.496 nan 8.190 nan 0.000 0.425 296 Y N 1.769 122.077 120.300 0.013 0.000 2.509 296 Y HA 0.757 5.309 4.550 0.003 0.000 0.341 296 Y C 0.504 176.585 175.900 0.302 0.000 1.038 296 Y CA -0.553 57.654 58.100 0.178 0.000 1.089 296 Y CB 2.438 41.011 38.460 0.187 0.000 1.241 296 Y HN 0.721 nan 8.280 nan 0.000 0.468 297 S N 0.724 116.687 115.700 0.437 0.000 2.564 297 S HA 0.936 5.408 4.470 0.003 0.000 0.274 297 S C -1.435 173.338 174.600 0.288 0.000 1.124 297 S CA -0.843 57.550 58.200 0.322 0.000 0.869 297 S CB 1.847 65.191 63.200 0.240 0.000 1.105 297 S HN 0.984 nan 8.310 nan 0.000 0.472 298 A N 1.633 124.597 122.820 0.241 0.000 2.340 298 A HA 0.631 4.953 4.320 0.003 0.000 0.297 298 A C -1.026 176.659 177.584 0.169 0.000 1.195 298 A CA -0.535 51.661 52.037 0.266 0.000 0.769 298 A CB 0.859 20.102 19.000 0.406 0.000 1.163 298 A HN 0.830 nan 8.150 nan 0.000 0.472 299 D N 3.004 123.461 120.400 0.095 0.000 2.329 299 D HA 0.423 5.065 4.640 0.003 0.000 0.232 299 D C -0.548 175.772 176.300 0.034 0.000 1.088 299 D CA -0.258 53.709 54.000 -0.056 0.000 0.835 299 D CB 0.566 41.343 40.800 -0.038 0.000 1.078 299 D HN 0.416 nan 8.370 nan 0.000 0.495 300 F N 1.642 121.605 119.950 0.023 0.000 2.855 300 F HA 0.219 4.748 4.527 0.004 0.000 0.317 300 F C 1.599 177.408 175.800 0.015 0.000 1.169 300 F CA -0.710 57.303 58.000 0.021 0.000 1.299 300 F CB -0.302 38.713 39.000 0.025 0.000 0.962 300 F HN 0.164 nan 8.300 nan 0.000 0.506 301 S N -0.498 115.155 115.700 -0.079 0.000 2.419 301 S HA 0.162 4.634 4.470 0.003 0.000 0.233 301 S C 1.201 175.820 174.600 0.033 0.000 1.016 301 S CA 0.544 58.721 58.200 -0.039 0.000 0.974 301 S CB -0.696 62.462 63.200 -0.070 0.000 0.786 301 S HN 0.539 nan 8.310 nan 0.000 0.492 302 G N 0.284 109.116 108.800 0.052 0.000 2.552 302 G HA2 0.444 4.406 3.960 0.003 0.000 0.318 302 G HA3 0.444 4.406 3.960 0.003 0.000 0.318 302 G C -0.271 174.674 174.900 0.076 0.000 1.240 302 G CA -0.347 44.786 45.100 0.055 0.000 1.002 302 G HN 0.084 nan 8.290 nan 0.000 0.493 303 D N -0.251 120.178 120.400 0.049 0.000 2.178 303 D HA -0.023 4.619 4.640 0.003 0.000 0.202 303 D C 0.483 176.805 176.300 0.036 0.000 0.974 303 D CA 0.991 55.013 54.000 0.036 0.000 0.841 303 D CB 0.308 41.117 40.800 0.015 0.000 0.953 303 D HN 0.248 nan 8.370 nan 0.000 0.478 304 E N 0.844 121.069 120.200 0.041 0.000 2.174 304 E HA 0.255 4.607 4.350 0.003 0.000 0.282 304 E C -0.196 176.447 176.600 0.071 0.000 0.992 304 E CA -0.575 55.850 56.400 0.041 0.000 0.803 304 E CB 2.348 32.066 29.700 0.029 0.000 1.090 304 E HN -0.167 nan 8.360 nan 0.000 0.396 305 V N 3.847 123.811 119.914 0.083 0.000 2.555 305 V HA 0.081 4.203 4.120 0.003 0.000 0.286 305 V C 0.569 176.723 176.094 0.101 0.000 1.044 305 V CA -0.054 62.322 62.300 0.126 0.000 1.026 305 V CB 0.343 32.249 31.823 0.139 0.000 0.981 305 V HN 0.411 nan 8.190 nan 0.000 0.480 306 K N 4.015 124.479 120.400 0.105 0.000 2.235 306 K HA 0.668 4.990 4.320 0.003 0.000 0.266 306 K C -0.686 175.984 176.600 0.116 0.000 0.980 306 K CA -0.587 55.754 56.287 0.090 0.000 0.849 306 K CB 2.094 34.634 32.500 0.068 0.000 1.098 306 K HN 0.614 nan 8.250 nan 0.000 0.445 307 V N -0.721 119.266 119.914 0.123 0.000 2.769 307 V HA 0.682 4.804 4.120 0.003 0.000 0.312 307 V C -0.820 175.379 176.094 0.174 0.000 1.058 307 V CA -0.680 61.719 62.300 0.165 0.000 0.952 307 V CB 1.627 33.548 31.823 0.163 0.000 1.019 307 V HN 0.955 nan 8.190 nan 0.000 0.445 308 D N 0.372 120.910 120.400 0.230 0.000 2.692 308 D HA 0.827 5.469 4.640 0.003 0.000 0.303 308 D C -0.117 176.355 176.300 0.288 0.000 1.278 308 D CA 0.118 54.254 54.000 0.226 0.000 0.852 308 D CB 1.181 42.089 40.800 0.180 0.000 1.375 308 D HN 1.955 nan 8.370 nan 0.000 0.453 309 G N -0.889 108.031 108.800 0.200 0.000 2.440 309 G HA2 0.319 4.281 3.960 0.003 0.000 0.684 309 G HA3 0.319 4.281 3.960 0.003 0.000 0.684 309 G C -3.091 171.808 174.900 -0.001 0.000 1.309 309 G CA -0.615 44.487 45.100 0.003 0.000 0.931 309 G HN 0.668 nan 8.290 nan 0.000 0.612 310 P HA 0.577 nan 4.420 nan 0.000 0.287 310 P C -0.343 176.917 177.300 -0.067 0.000 1.270 310 P CA -0.600 62.197 63.100 -0.505 0.000 0.844 310 P CB 0.844 32.305 31.700 -0.397 0.000 1.068 311 W N 0.352 121.546 121.300 -0.177 0.000 2.639 311 W HA 0.580 5.242 4.660 0.004 0.000 0.347 311 W C -0.908 175.579 176.519 -0.053 0.000 1.067 311 W CA -1.145 56.153 57.345 -0.078 0.000 1.218 311 W CB 0.749 30.181 29.460 -0.046 0.000 1.393 311 W HN 0.260 nan 8.180 nan 0.000 0.557 312 S N 1.512 117.358 115.700 0.244 0.000 2.525 312 S HA 0.282 4.754 4.470 0.003 0.000 0.278 312 S C 1.035 175.764 174.600 0.214 0.000 1.234 312 S CA -0.654 57.620 58.200 0.123 0.000 1.058 312 S CB 0.819 64.102 63.200 0.139 0.000 0.983 312 S HN 0.532 nan 8.310 nan 0.000 0.495 313 L N 4.007 125.261 121.223 0.052 0.000 2.362 313 L HA 0.083 4.425 4.340 0.003 0.000 0.219 313 L C 0.110 177.171 176.870 0.319 0.000 1.134 313 L CA 0.720 55.669 54.840 0.183 0.000 0.807 313 L CB -0.371 41.749 42.059 0.102 0.000 0.927 313 L HN 0.488 nan 8.230 nan 0.000 0.447 314 L N 0.332 121.707 121.223 0.253 0.000 2.317 314 L HA 0.303 4.645 4.340 0.003 0.000 0.281 314 L C -0.178 176.785 176.870 0.155 0.000 1.024 314 L CA -0.841 54.152 54.840 0.256 0.000 0.810 314 L CB 1.239 43.440 42.059 0.236 0.000 1.240 314 L HN 0.111 nan 8.230 nan 0.000 0.427 315 N N -0.127 118.629 118.700 0.094 0.000 2.538 315 N HA 0.164 4.906 4.740 0.003 0.000 0.292 315 N C 0.197 175.748 175.510 0.068 0.000 1.262 315 N CA -0.653 52.427 53.050 0.050 0.000 0.976 315 N CB 0.495 38.974 38.487 -0.013 0.000 1.161 315 N HN 0.387 nan 8.380 nan 0.000 0.598 316 D N -0.700 119.730 120.400 0.049 0.000 2.144 316 D HA -0.173 4.470 4.640 0.003 0.000 0.199 316 D C 1.284 177.630 176.300 0.075 0.000 0.984 316 D CA 1.159 55.195 54.000 0.060 0.000 0.834 316 D CB -0.172 40.652 40.800 0.041 0.000 0.955 316 D HN 0.800 nan 8.370 nan 0.000 0.465 317 E N 0.517 120.751 120.200 0.058 0.000 2.077 317 E HA -0.182 4.170 4.350 0.003 0.000 0.193 317 E C 1.235 177.926 176.600 0.153 0.000 0.989 317 E CA 1.107 57.554 56.400 0.078 0.000 0.800 317 E CB 0.201 29.920 29.700 0.030 0.000 0.746 317 E HN 0.128 nan 8.360 nan 0.000 0.452 318 D N 0.681 121.169 120.400 0.146 0.000 2.123 318 D HA -0.166 4.476 4.640 0.003 0.000 0.196 318 D C 1.829 178.364 176.300 0.391 0.000 0.992 318 D CA 1.116 55.298 54.000 0.303 0.000 0.833 318 D CB -0.162 40.799 40.800 0.269 0.000 0.954 318 D HN 0.206 nan 8.370 nan 0.000 0.455 319 K N 0.674 121.220 120.400 0.244 0.000 2.103 319 K HA -0.052 4.270 4.320 0.003 0.000 0.207 319 K C 2.115 178.815 176.600 0.168 0.000 1.048 319 K CA 1.090 57.493 56.287 0.193 0.000 0.930 319 K CB -0.086 32.494 32.500 0.134 0.000 0.716 319 K HN 0.032 nan 8.250 nan 0.000 0.444 320 A N 1.514 124.429 122.820 0.160 0.000 2.019 320 A HA -0.139 4.183 4.320 0.003 0.000 0.219 320 A C 1.542 179.205 177.584 0.130 0.000 1.164 320 A CA 1.316 53.428 52.037 0.125 0.000 0.644 320 A CB -0.079 18.985 19.000 0.106 0.000 0.805 320 A HN 0.168 nan 8.150 nan 0.000 0.449 321 K N -0.504 120.016 120.400 0.200 0.000 2.397 321 K HA 0.091 4.413 4.320 0.003 0.000 0.202 321 K C -0.407 176.191 176.600 -0.003 0.000 1.022 321 K CA -0.103 56.257 56.287 0.121 0.000 1.141 321 K CB 0.220 32.847 32.500 0.212 0.000 0.857 321 K HN 0.401 nan 8.250 nan 0.000 0.514 322 N N 0.537 119.289 118.700 0.087 0.000 2.735 322 N HA -0.167 4.575 4.740 0.003 0.000 0.248 322 N C -1.131 174.361 175.510 -0.030 0.000 1.083 322 N CA 0.792 53.864 53.050 0.036 0.000 0.703 322 N CB -1.406 37.075 38.487 -0.011 0.000 1.005 322 N HN 0.260 nan 8.380 nan 0.000 0.550 323 W N 0.473 121.781 121.300 0.012 0.000 2.223 323 W HA 0.326 4.988 4.660 0.003 0.000 0.334 323 W C 1.194 177.589 176.519 -0.205 0.000 1.334 323 W CA -0.065 57.221 57.345 -0.097 0.000 1.246 323 W CB 0.591 30.070 29.460 0.031 0.000 1.184 323 W HN 0.059 nan 8.180 nan 0.000 0.563 324 V N 1.463 121.252 119.914 -0.207 0.000 3.188 324 V HA 0.670 4.792 4.120 0.003 0.000 0.305 324 V C -2.852 173.012 176.094 -0.384 0.000 1.232 324 V CA -3.437 58.716 62.300 -0.245 0.000 1.043 324 V CB 1.766 33.472 31.823 -0.196 0.000 1.068 324 V HN 0.231 nan 8.190 nan 0.000 0.439 325 P HA 0.628 nan 4.420 nan 0.000 0.274 325 P C -0.170 177.107 177.300 -0.039 0.000 1.237 325 P CA 0.328 63.298 63.100 -0.216 0.000 0.793 325 P CB 1.054 32.577 31.700 -0.294 0.000 0.977 326 G N -0.688 108.120 108.800 0.014 0.000 2.732 326 G HA2 0.647 4.609 3.960 0.003 0.000 0.296 326 G HA3 0.647 4.609 3.960 0.003 0.000 0.296 326 G C -0.895 174.014 174.900 0.015 0.000 1.448 326 G CA -0.186 44.987 45.100 0.122 0.000 0.911 326 G HN 0.795 nan 8.290 nan 0.000 0.528 327 G N -0.603 108.172 108.800 -0.042 0.000 2.302 327 G HA2 0.351 4.313 3.960 0.003 0.000 0.264 327 G HA3 0.351 4.313 3.960 0.003 0.000 0.264 327 G C -0.546 174.269 174.900 -0.143 0.000 1.335 327 G CA 0.118 45.207 45.100 -0.018 0.000 0.982 327 G HN 0.721 nan 8.290 nan 0.000 0.473 328 Y N 0.015 120.414 120.300 0.164 0.000 3.052 328 Y HA 0.396 4.948 4.550 0.004 0.000 0.176 328 Y C 1.605 177.657 175.900 0.253 0.000 0.916 328 Y CA 0.216 58.411 58.100 0.159 0.000 1.720 328 Y CB 0.262 38.630 38.460 -0.154 0.000 1.299 328 Y HN 0.300 nan 8.280 nan 0.000 0.428 329 N N 2.988 121.882 118.700 0.322 0.000 3.050 329 N HA 0.117 4.860 4.740 0.003 0.000 0.289 329 N C 0.537 176.170 175.510 0.205 0.000 1.209 329 N CA 0.218 53.427 53.050 0.265 0.000 1.154 329 N CB 0.140 38.742 38.487 0.192 0.000 1.444 329 N HN 0.487 nan 8.380 nan 0.000 0.529 330 L N -0.968 120.336 121.223 0.135 0.000 2.607 330 L HA 0.294 4.636 4.340 0.003 0.000 0.228 330 L C 0.335 177.039 176.870 -0.277 0.000 1.123 330 L CA -0.045 54.812 54.840 0.029 0.000 0.890 330 L CB 0.187 42.221 42.059 -0.041 0.000 1.103 330 L HN -0.080 nan 8.230 nan 0.000 0.468 331 V N -2.573 117.244 119.914 -0.161 0.000 3.102 331 V HA 1.052 5.174 4.120 0.003 0.000 0.312 331 V C -0.110 175.943 176.094 -0.069 0.000 1.135 331 V CA 0.059 62.267 62.300 -0.153 0.000 1.022 331 V CB 1.245 33.012 31.823 -0.093 0.000 1.056 331 V HN 0.122 nan 8.190 nan 0.000 0.436 332 G N 0.569 109.367 108.800 -0.003 0.000 2.698 332 G HA2 0.662 4.624 3.960 0.003 0.000 0.293 332 G HA3 0.662 4.624 3.960 0.003 0.000 0.293 332 G C -2.367 172.637 174.900 0.175 0.000 1.437 332 G CA -0.740 44.400 45.100 0.067 0.000 0.852 332 G HN 1.172 nan 8.290 nan 0.000 0.499 333 L N 0.852 122.175 121.223 0.167 0.000 2.385 333 L HA 0.543 4.885 4.340 0.003 0.000 0.273 333 L C -0.479 176.524 176.870 0.222 0.000 0.990 333 L CA -0.846 54.114 54.840 0.200 0.000 0.821 333 L CB 1.922 44.066 42.059 0.142 0.000 1.279 333 L HN 0.724 nan 8.230 nan 0.000 0.412 334 H N 4.975 124.166 119.070 0.202 0.000 2.761 334 H HA 0.293 4.851 4.556 0.003 0.000 0.284 334 H C 0.448 175.825 175.328 0.082 0.000 1.105 334 H CA -0.105 56.025 56.048 0.136 0.000 1.352 334 H CB 0.944 30.838 29.762 0.219 0.000 1.423 334 H HN 0.736 nan 8.280 nan 0.000 0.464 335 R N 2.988 123.350 120.500 -0.229 0.000 2.092 335 R HA -0.086 4.256 4.340 0.003 0.000 0.231 335 R C 2.174 178.368 176.300 -0.177 0.000 1.119 335 R CA 1.254 57.270 56.100 -0.140 0.000 0.970 335 R CB 0.090 30.326 30.300 -0.107 0.000 0.864 335 R HN 0.585 nan 8.270 nan 0.000 0.440 336 A N 0.875 123.472 122.820 -0.372 0.000 1.969 336 A HA -0.148 4.174 4.320 0.003 0.000 0.218 336 A C 2.121 179.699 177.584 -0.011 0.000 1.169 336 A CA 1.865 53.799 52.037 -0.172 0.000 0.635 336 A CB -0.228 18.674 19.000 -0.163 0.000 0.810 336 A HN 0.422 nan 8.150 nan 0.000 0.445 337 S N -3.012 112.755 115.700 0.113 0.000 2.502 337 S HA 0.402 4.874 4.470 0.003 0.000 0.215 337 S C 1.471 176.125 174.600 0.091 0.000 1.009 337 S CA 1.125 59.427 58.200 0.170 0.000 0.908 337 S CB -0.003 63.376 63.200 0.298 0.000 0.801 337 S HN 1.869 nan 8.310 nan 0.000 0.505 338 G N 1.827 110.675 108.800 0.081 0.000 2.148 338 G HA2 -0.284 3.678 3.960 0.003 0.000 0.254 338 G HA3 -0.284 3.678 3.960 0.003 0.000 0.254 338 G C 0.074 174.981 174.900 0.012 0.000 0.981 338 G CA 0.062 45.185 45.100 0.038 0.000 0.670 338 G HN 0.586 nan 8.290 nan 0.000 0.528 339 R N -0.285 120.248 120.500 0.056 0.000 2.442 339 R HA 0.488 4.830 4.340 0.003 0.000 0.291 339 R C 0.547 176.774 176.300 -0.122 0.000 1.069 339 R CA 0.062 56.108 56.100 -0.091 0.000 1.022 339 R CB 0.654 30.865 30.300 -0.148 0.000 0.976 339 R HN 0.429 nan 8.270 nan 0.000 0.443 340 M N 3.432 122.886 119.600 -0.245 0.000 2.336 340 M HA 0.314 4.797 4.480 0.003 0.000 0.342 340 M C -1.566 174.501 176.300 -0.388 0.000 1.128 340 M CA -0.633 54.563 55.300 -0.172 0.000 1.016 340 M CB 1.032 33.569 32.600 -0.104 0.000 1.665 340 M HN 0.433 nan 8.290 nan 0.000 0.445 341 Y N 3.345 123.599 120.300 -0.077 0.000 2.341 341 Y HA 0.690 5.242 4.550 0.004 0.000 0.337 341 Y C -0.471 175.297 175.900 -0.221 0.000 1.014 341 Y CA -0.681 57.339 58.100 -0.134 0.000 1.111 341 Y CB 1.857 40.211 38.460 -0.177 0.000 1.194 341 Y HN 0.465 nan 8.280 nan 0.000 0.462 342 V N 4.993 124.833 119.914 -0.124 0.000 2.851 342 V HA 0.493 4.615 4.120 0.003 0.000 0.307 342 V C -1.347 174.625 176.094 -0.204 0.000 1.129 342 V CA -1.192 60.968 62.300 -0.234 0.000 0.932 342 V CB 1.216 32.929 31.823 -0.183 0.000 1.024 342 V HN 0.649 nan 8.190 nan 0.000 0.426 343 F N 7.331 127.216 119.950 -0.108 0.000 2.456 343 F HA 0.559 5.088 4.527 0.003 0.000 0.358 343 F C 0.572 176.267 175.800 -0.175 0.000 1.095 343 F CA -0.158 57.784 58.000 -0.097 0.000 1.216 343 F CB 1.127 40.096 39.000 -0.052 0.000 1.125 343 F HN 0.246 nan 8.300 nan 0.000 0.549 344 M N 4.298 123.920 119.600 0.036 0.000 2.572 344 M HA 0.376 4.859 4.480 0.003 0.000 0.299 344 M C -0.603 175.825 176.300 0.213 0.000 1.205 344 M CA -0.652 54.572 55.300 -0.127 0.000 0.876 344 M CB 2.446 34.578 32.600 -0.780 0.000 1.728 344 M HN 0.630 nan 8.290 nan 0.000 0.458 345 H N -0.325 118.804 119.070 0.097 0.000 3.012 345 H HA 0.675 5.233 4.556 0.004 0.000 0.367 345 H C -3.292 171.730 175.328 -0.510 0.000 1.211 345 H CA -1.787 54.200 56.048 -0.102 0.000 1.139 345 H CB 1.756 31.504 29.762 -0.024 0.000 1.838 345 H HN 0.283 nan 8.280 nan 0.000 0.550 346 P HA 0.070 nan 4.420 nan 0.000 0.277 346 P C -0.467 176.595 177.300 -0.396 0.000 1.271 346 P CA -0.067 62.359 63.100 -1.123 0.000 0.795 346 P CB 0.808 31.794 31.700 -1.189 0.000 1.101 347 D N -2.566 117.653 120.400 -0.302 0.000 2.772 347 D HA -0.128 4.514 4.640 0.003 0.000 0.233 347 D C 0.744 177.012 176.300 -0.054 0.000 1.143 347 D CA 1.278 55.211 54.000 -0.111 0.000 0.700 347 D CB -2.007 38.760 40.800 -0.055 0.000 1.076 347 D HN 0.649 nan 8.370 nan 0.000 0.430 348 G N 0.466 109.204 108.800 -0.103 0.000 2.432 348 G HA2 0.355 4.317 3.960 0.003 0.000 0.239 348 G HA3 0.355 4.317 3.960 0.003 0.000 0.239 348 G C 0.492 175.379 174.900 -0.021 0.000 1.291 348 G CA 0.281 45.334 45.100 -0.077 0.000 0.863 348 G HN 0.442 nan 8.290 nan 0.000 0.560 349 K N 0.044 120.427 120.400 -0.027 0.000 2.614 349 K HA 0.471 4.793 4.320 0.003 0.000 0.293 349 K C -1.025 175.585 176.600 0.018 0.000 1.045 349 K CA -1.054 55.246 56.287 0.021 0.000 0.880 349 K CB 0.895 33.401 32.500 0.010 0.000 1.552 349 K HN 0.333 nan 8.250 nan 0.000 0.404 350 E N 0.142 120.381 120.200 0.065 0.000 2.480 350 E HA 0.233 4.585 4.350 0.003 0.000 0.258 350 E C 0.773 177.393 176.600 0.034 0.000 0.984 350 E CA 2.235 58.684 56.400 0.082 0.000 0.930 350 E CB -0.084 29.671 29.700 0.092 0.000 0.936 350 E HN 0.842 nan 8.360 nan 0.000 0.466 351 G N 3.000 111.844 108.800 0.073 0.000 2.176 351 G HA2 -0.284 3.678 3.960 0.003 0.000 0.232 351 G HA3 -0.284 3.678 3.960 0.003 0.000 0.232 351 G C 0.751 175.477 174.900 -0.291 0.000 0.986 351 G CA 0.610 45.699 45.100 -0.018 0.000 0.643 351 G HN 0.908 nan 8.290 nan 0.000 0.522 352 T N -1.474 112.829 114.554 -0.419 0.000 3.145 352 T HA 0.228 4.580 4.350 0.003 0.000 0.255 352 T C 1.783 176.146 174.700 -0.561 0.000 1.039 352 T CA 0.888 62.369 62.100 -1.032 0.000 0.928 352 T CB -0.515 67.654 68.868 -1.164 0.000 1.029 352 T HN 0.733 nan 8.240 nan 0.000 0.554 353 H N 1.093 119.945 119.070 -0.363 0.000 2.546 353 H HA 0.225 4.783 4.556 0.004 0.000 0.277 353 H C 0.913 176.186 175.328 -0.091 0.000 1.004 353 H CA 0.436 56.316 56.048 -0.280 0.000 1.231 353 H CB -0.107 29.083 29.762 -0.954 0.000 1.382 353 H HN 0.409 nan 8.280 nan 0.000 0.580 354 K N 0.340 120.529 120.400 -0.353 0.000 2.455 354 K HA 0.158 4.480 4.320 0.003 0.000 0.206 354 K C -0.628 175.951 176.600 -0.035 0.000 1.027 354 K CA -0.533 55.579 56.287 -0.293 0.000 1.113 354 K CB 0.499 32.725 32.500 -0.457 0.000 0.850 354 K HN -0.066 nan 8.250 nan 0.000 0.503 355 F N 2.428 122.168 119.950 -0.350 0.000 2.506 355 F HA 0.144 4.674 4.527 0.004 0.000 0.351 355 F C -1.746 173.869 175.800 -0.309 0.000 1.136 355 F CA -2.953 54.794 58.000 -0.421 0.000 1.298 355 F CB -0.122 38.379 39.000 -0.833 0.000 1.145 355 F HN -0.079 nan 8.300 nan 0.000 0.593 356 P HA 0.108 nan 4.420 nan 0.000 0.268 356 P C -1.062 176.179 177.300 -0.098 0.000 1.208 356 P CA -0.264 62.747 63.100 -0.149 0.000 0.777 356 P CB 0.391 31.986 31.700 -0.175 0.000 0.875 357 A N 2.386 125.107 122.820 -0.165 0.000 2.454 357 A HA 0.398 4.720 4.320 0.003 0.000 0.260 357 A C 1.462 179.083 177.584 0.062 0.000 1.106 357 A CA 0.372 52.394 52.037 -0.025 0.000 0.780 357 A CB -0.366 18.537 19.000 -0.162 0.000 1.044 357 A HN 0.584 nan 8.150 nan 0.000 0.498 358 A N 2.600 125.530 122.820 0.184 0.000 1.970 358 A HA 0.186 4.508 4.320 0.003 0.000 0.216 358 A C 0.809 178.579 177.584 0.310 0.000 1.170 358 A CA 1.137 53.311 52.037 0.230 0.000 0.645 358 A CB -0.011 19.145 19.000 0.261 0.000 0.816 358 A HN 0.832 nan 8.150 nan 0.000 0.447 359 E N -1.537 118.884 120.200 0.368 0.000 2.413 359 E HA 0.561 4.913 4.350 0.003 0.000 0.277 359 E C -1.637 175.158 176.600 0.325 0.000 0.958 359 E CA -0.678 55.940 56.400 0.364 0.000 0.779 359 E CB 1.973 31.962 29.700 0.481 0.000 1.278 359 E HN 0.251 nan 8.360 nan 0.000 0.456 360 I N 1.648 122.412 120.570 0.323 0.000 2.336 360 I HA 0.307 4.479 4.170 0.003 0.000 0.292 360 I C -0.790 175.551 176.117 0.373 0.000 0.991 360 I CA -0.667 60.803 61.300 0.284 0.000 1.227 360 I CB 0.604 38.711 38.000 0.179 0.000 1.366 360 I HN 0.247 nan 8.210 nan 0.000 0.466 361 W N 5.590 126.869 121.300 -0.035 0.000 2.438 361 W HA 0.507 5.170 4.660 0.004 0.000 0.324 361 W C -0.507 175.907 176.519 -0.175 0.000 1.119 361 W CA -0.981 56.297 57.345 -0.113 0.000 1.221 361 W CB 1.091 30.472 29.460 -0.132 0.000 1.253 361 W HN 0.005 nan 8.180 nan 0.000 0.555 362 V N 5.919 125.818 119.914 -0.026 0.000 2.334 362 V HA 0.372 4.494 4.120 0.003 0.000 0.281 362 V C 0.008 175.978 176.094 -0.205 0.000 1.016 362 V CA -0.861 61.267 62.300 -0.287 0.000 0.832 362 V CB 0.725 32.375 31.823 -0.288 0.000 0.999 362 V HN 0.329 nan 8.190 nan 0.000 0.439 363 M N 3.364 122.843 119.600 -0.201 0.000 2.364 363 M HA 0.451 4.933 4.480 0.003 0.000 0.334 363 M C -0.442 175.797 176.300 -0.102 0.000 1.107 363 M CA -0.728 54.536 55.300 -0.061 0.000 0.988 363 M CB 1.541 34.202 32.600 0.103 0.000 1.673 363 M HN 0.541 nan 8.290 nan 0.000 0.441 364 D N 2.403 122.745 120.400 -0.096 0.000 2.339 364 D HA 0.123 4.766 4.640 0.003 0.000 0.241 364 D C 0.982 177.192 176.300 -0.151 0.000 1.183 364 D CA 0.113 54.041 54.000 -0.120 0.000 0.859 364 D CB 1.124 41.848 40.800 -0.126 0.000 1.067 364 D HN 0.757 nan 8.370 nan 0.000 0.484 365 T N 1.169 115.645 114.554 -0.131 0.000 3.072 365 T HA -0.040 4.312 4.350 0.003 0.000 0.266 365 T C 1.454 176.018 174.700 -0.226 0.000 1.127 365 T CA 0.701 62.702 62.100 -0.165 0.000 1.107 365 T CB 0.185 68.914 68.868 -0.231 0.000 0.910 365 T HN 0.311 nan 8.240 nan 0.000 0.513 366 K N 1.308 121.600 120.400 -0.180 0.000 2.067 366 K HA 0.002 4.324 4.320 0.003 0.000 0.203 366 K C 2.700 179.157 176.600 -0.238 0.000 1.048 366 K CA 1.627 57.814 56.287 -0.166 0.000 0.954 366 K CB -0.280 32.158 32.500 -0.104 0.000 0.737 366 K HN 0.556 nan 8.250 nan 0.000 0.444 367 T N -1.206 113.200 114.554 -0.245 0.000 3.081 367 T HA 0.090 4.443 4.350 0.003 0.000 0.255 367 T C 0.356 174.819 174.700 -0.395 0.000 1.113 367 T CA 0.007 61.953 62.100 -0.256 0.000 1.082 367 T CB -0.166 68.594 68.868 -0.182 0.000 0.939 367 T HN 0.139 nan 8.240 nan 0.000 0.506 368 K N 0.908 120.934 120.400 -0.624 0.000 3.117 368 K HA -0.126 4.196 4.320 0.003 0.000 0.269 368 K C -0.643 175.658 176.600 -0.498 0.000 1.098 368 K CA 0.435 56.029 56.287 -1.155 0.000 0.785 368 K CB -1.243 30.388 32.500 -1.449 0.000 1.242 368 K HN 0.508 nan 8.250 nan 0.000 0.491 369 Q N 0.262 119.914 119.800 -0.247 0.000 2.389 369 Q HA 0.321 4.663 4.340 0.003 0.000 0.277 369 Q C -0.571 175.392 176.000 -0.062 0.000 1.082 369 Q CA -0.892 54.854 55.803 -0.095 0.000 0.810 369 Q CB 2.228 30.893 28.738 -0.121 0.000 1.374 369 Q HN 0.245 nan 8.270 nan 0.000 0.422 370 R N 0.692 121.151 120.500 -0.068 0.000 2.491 370 R HA 0.180 4.522 4.340 0.003 0.000 0.283 370 R C 0.917 177.118 176.300 -0.165 0.000 1.072 370 R CA 0.215 56.235 56.100 -0.133 0.000 1.048 370 R CB 0.515 30.644 30.300 -0.285 0.000 0.983 370 R HN 0.556 nan 8.270 nan 0.000 0.450 371 V N 0.460 120.277 119.914 -0.163 0.000 3.455 371 V HA 0.521 4.643 4.120 0.003 0.000 0.250 371 V C 0.273 176.272 176.094 -0.157 0.000 1.230 371 V CA 0.690 62.901 62.300 -0.148 0.000 1.105 371 V CB 0.193 31.942 31.823 -0.122 0.000 0.850 371 V HN 0.711 nan 8.190 nan 0.000 0.461 372 A N 1.184 123.896 122.820 -0.180 0.000 2.612 372 A HA 0.904 5.226 4.320 0.003 0.000 0.293 372 A C -0.815 176.651 177.584 -0.196 0.000 1.075 372 A CA -0.845 51.096 52.037 -0.160 0.000 0.680 372 A CB 1.541 20.486 19.000 -0.091 0.000 1.279 372 A HN 0.662 nan 8.150 nan 0.000 0.411 373 R N 0.489 120.887 120.500 -0.170 0.000 2.604 373 R HA 0.802 5.144 4.340 0.003 0.000 0.281 373 R C -1.254 175.047 176.300 0.002 0.000 1.020 373 R CA -0.518 55.511 56.100 -0.118 0.000 0.899 373 R CB 1.214 31.293 30.300 -0.368 0.000 1.205 373 R HN 1.194 nan 8.270 nan 0.000 0.450 374 I N -2.107 118.523 120.570 0.099 0.000 3.074 374 I HA 0.639 4.811 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 -3.340 58.029 61.300 0.115 0.000 0.993 374 I CB 2.599 40.663 38.000 0.107 0.000 1.237 374 I HN 0.333 nan 8.210 nan 0.000 0.443 375 P HA 0.142 nan 4.420 nan 0.000 0.266 375 P C 0.533 177.954 177.300 0.201 0.000 1.195 375 P CA 0.104 63.314 63.100 0.184 0.000 0.768 375 P CB 0.841 32.633 31.700 0.153 0.000 0.838 376 G N 2.600 111.515 108.800 0.191 0.000 2.683 376 G HA2 -0.092 3.870 3.960 0.003 0.000 0.213 376 G HA3 -0.092 3.870 3.960 0.003 0.000 0.213 376 G C 0.378 175.338 174.900 0.100 0.000 1.142 376 G CA -0.219 44.982 45.100 0.168 0.000 0.793 376 G HN 0.536 nan 8.290 nan 0.000 0.534 377 R N -0.064 120.490 120.500 0.090 0.000 3.641 377 R HA -0.155 4.187 4.340 0.003 0.000 0.286 377 R C -0.120 176.167 176.300 -0.022 0.000 1.153 377 R CA 0.550 56.680 56.100 0.050 0.000 0.775 377 R CB -2.074 28.279 30.300 0.090 0.000 1.215 377 R HN 0.334 nan 8.270 nan 0.000 0.474 378 D N -2.648 117.720 120.400 -0.054 0.000 2.911 378 D HA -0.197 4.445 4.640 0.003 0.000 0.227 378 D C 0.324 176.505 176.300 -0.199 0.000 1.164 378 D CA 1.696 55.627 54.000 -0.115 0.000 0.782 378 D CB -1.080 39.663 40.800 -0.095 0.000 1.094 378 D HN 0.686 nan 8.370 nan 0.000 0.425 379 A N -0.420 122.213 122.820 -0.311 0.000 2.386 379 A HA 0.542 4.864 4.320 0.003 0.000 0.248 379 A C 1.385 178.516 177.584 -0.755 0.000 1.082 379 A CA -0.086 51.650 52.037 -0.501 0.000 0.789 379 A CB 0.532 19.196 19.000 -0.559 0.000 1.025 379 A HN 0.244 nan 8.150 nan 0.000 0.490 380 L N 0.221 121.163 121.223 -0.468 0.000 2.730 380 L HA 0.207 4.549 4.340 0.003 0.000 0.236 380 L C 0.530 177.485 176.870 0.142 0.000 1.061 380 L CA 0.412 55.148 54.840 -0.173 0.000 0.898 380 L CB 0.419 42.506 42.059 0.046 0.000 1.270 380 L HN 0.604 nan 8.230 nan 0.000 0.500 381 S N 0.273 116.104 115.700 0.219 0.000 2.595 381 S HA 0.809 5.281 4.470 0.003 0.000 0.281 381 S C -0.695 174.166 174.600 0.434 0.000 1.117 381 S CA -0.626 57.796 58.200 0.371 0.000 0.873 381 S CB 2.530 65.822 63.200 0.152 0.000 1.108 381 S HN 0.173 nan 8.310 nan 0.000 0.477 382 M N 0.024 119.798 119.600 0.290 0.000 2.683 382 M HA 0.851 5.333 4.480 0.003 0.000 0.274 382 M C -1.023 175.331 176.300 0.091 0.000 1.272 382 M CA -0.509 54.890 55.300 0.165 0.000 0.833 382 M CB 2.063 34.663 32.600 -0.001 0.000 1.708 382 M HN 0.523 nan 8.290 nan 0.000 0.463 383 T N 0.587 115.190 114.554 0.082 0.000 2.853 383 T HA 0.719 5.071 4.350 0.003 0.000 0.311 383 T C -1.952 172.855 174.700 0.179 0.000 1.307 383 T CA -0.650 61.522 62.100 0.120 0.000 1.019 383 T CB 1.694 70.646 68.868 0.139 0.000 1.264 383 T HN 0.626 nan 8.240 nan 0.000 0.497 384 I N 2.795 123.468 120.570 0.173 0.000 2.509 384 I HA 0.436 4.608 4.170 0.003 0.000 0.293 384 I C -0.440 175.672 176.117 -0.008 0.000 1.020 384 I CA -0.753 60.601 61.300 0.090 0.000 1.088 384 I CB 1.717 39.722 38.000 0.009 0.000 1.267 384 I HN 0.769 nan 8.210 nan 0.000 0.430 385 D N 4.206 124.400 120.400 -0.344 0.000 2.349 385 D HA 0.243 4.885 4.640 0.003 0.000 0.232 385 D C 0.894 177.020 176.300 -0.289 0.000 1.071 385 D CA -0.311 53.307 54.000 -0.636 0.000 0.832 385 D CB 1.379 41.285 40.800 -1.491 0.000 1.086 385 D HN 0.275 nan 8.370 nan 0.000 0.504 386 Q N 2.189 121.883 119.800 -0.177 0.000 2.016 386 Q HA -0.159 4.183 4.340 0.003 0.000 0.200 386 Q C 1.420 177.365 176.000 -0.091 0.000 0.978 386 Q CA 1.483 57.219 55.803 -0.113 0.000 0.833 386 Q CB -0.114 28.557 28.738 -0.112 0.000 0.895 386 Q HN 0.709 nan 8.270 nan 0.000 0.427 387 Q N -0.014 119.724 119.800 -0.103 0.000 2.311 387 Q HA -0.015 4.327 4.340 0.003 0.000 0.203 387 Q C 1.442 177.417 176.000 -0.042 0.000 0.954 387 Q CA 0.569 56.337 55.803 -0.059 0.000 0.885 387 Q CB 0.204 28.914 28.738 -0.046 0.000 0.963 387 Q HN 0.079 nan 8.270 nan 0.000 0.471 388 R N 0.533 120.981 120.500 -0.086 0.000 2.334 388 R HA 0.104 4.446 4.340 0.003 0.000 0.216 388 R C -0.461 175.813 176.300 -0.044 0.000 0.905 388 R CA -0.030 56.037 56.100 -0.054 0.000 1.064 388 R CB 0.277 30.539 30.300 -0.063 0.000 1.046 388 R HN 0.152 nan 8.270 nan 0.000 0.508 389 N N 0.842 119.527 118.700 -0.026 0.000 2.708 389 N HA -0.201 4.541 4.740 0.003 0.000 0.255 389 N C -1.161 174.320 175.510 -0.049 0.000 1.046 389 N CA 0.921 53.989 53.050 0.031 0.000 0.715 389 N CB -1.197 37.326 38.487 0.060 0.000 0.895 389 N HN 0.230 nan 8.380 nan 0.000 0.545 390 L N -0.170 120.982 121.223 -0.118 0.000 2.354 390 L HA 0.666 5.009 4.340 0.003 0.000 0.264 390 L C 0.263 177.114 176.870 -0.031 0.000 1.008 390 L CA -0.650 54.141 54.840 -0.082 0.000 0.819 390 L CB 2.261 44.231 42.059 -0.148 0.000 1.339 390 L HN 0.170 nan 8.230 nan 0.000 0.420 391 M N 3.086 122.715 119.600 0.049 0.000 2.326 391 M HA 0.574 5.056 4.480 0.003 0.000 0.306 391 M C -1.919 174.501 176.300 0.201 0.000 1.054 391 M CA -0.477 54.856 55.300 0.055 0.000 0.922 391 M CB 1.910 34.385 32.600 -0.209 0.000 1.632 391 M HN 0.465 nan 8.290 nan 0.000 0.436 392 L N 3.587 124.912 121.223 0.170 0.000 2.325 392 L HA 0.719 5.062 4.340 0.003 0.000 0.278 392 L C 0.100 177.066 176.870 0.162 0.000 1.023 392 L CA -0.701 54.201 54.840 0.103 0.000 0.811 392 L CB 1.940 43.931 42.059 -0.113 0.000 1.249 392 L HN 0.801 nan 8.230 nan 0.000 0.431 393 T N 0.487 115.177 114.554 0.227 0.000 2.916 393 T HA 0.775 5.127 4.350 0.003 0.000 0.292 393 T C -1.019 173.759 174.700 0.131 0.000 1.055 393 T CA -0.788 61.474 62.100 0.270 0.000 1.009 393 T CB 2.209 71.331 68.868 0.422 0.000 1.118 393 T HN 0.378 nan 8.240 nan 0.000 0.497 394 L N 2.047 123.322 121.223 0.087 0.000 2.505 394 L HA 0.588 4.930 4.340 0.003 0.000 0.266 394 L C -0.548 176.290 176.870 -0.054 0.000 0.954 394 L CA -0.347 54.493 54.840 0.000 0.000 0.852 394 L CB 2.106 44.162 42.059 -0.004 0.000 1.282 394 L HN 0.880 nan 8.230 nan 0.000 0.403 395 D N 1.958 122.314 120.400 -0.074 0.000 2.363 395 D HA 0.389 5.031 4.640 0.003 0.000 0.214 395 D C 1.102 177.342 176.300 -0.100 0.000 1.093 395 D CA 0.567 54.505 54.000 -0.102 0.000 0.837 395 D CB 0.782 41.528 40.800 -0.091 0.000 0.948 395 D HN 0.948 nan 8.370 nan 0.000 0.507 396 G N -0.793 107.949 108.800 -0.096 0.000 2.339 396 G HA2 -0.175 3.787 3.960 0.003 0.000 0.209 396 G HA3 -0.175 3.787 3.960 0.003 0.000 0.209 396 G C 1.085 175.941 174.900 -0.074 0.000 1.015 396 G CA 0.079 45.116 45.100 -0.105 0.000 0.635 396 G HN 0.757 nan 8.290 nan 0.000 0.499 397 G N -0.294 108.470 108.800 -0.061 0.000 2.597 397 G HA2 0.344 4.306 3.960 0.003 0.000 0.196 397 G HA3 0.344 4.306 3.960 0.003 0.000 0.196 397 G C 0.156 175.025 174.900 -0.051 0.000 1.176 397 G CA 0.586 45.661 45.100 -0.041 0.000 0.747 397 G HN 0.458 nan 8.290 nan 0.000 0.821 398 N N 0.481 119.142 118.700 -0.065 0.000 2.314 398 N HA 0.542 5.284 4.740 0.003 0.000 0.304 398 N C -1.345 174.115 175.510 -0.083 0.000 1.073 398 N CA -0.245 52.756 53.050 -0.081 0.000 0.822 398 N CB 3.036 41.483 38.487 -0.067 0.000 1.280 398 N HN -0.138 nan 8.380 nan 0.000 0.489 399 V N 2.266 122.110 119.914 -0.116 0.000 2.384 399 V HA 0.318 4.440 4.120 0.003 0.000 0.287 399 V C -0.181 175.863 176.094 -0.083 0.000 1.020 399 V CA -0.886 61.354 62.300 -0.099 0.000 0.850 399 V CB 1.223 32.954 31.823 -0.154 0.000 0.987 399 V HN 0.541 nan 8.190 nan 0.000 0.436 400 N N 3.433 122.112 118.700 -0.034 0.000 2.438 400 N HA 0.495 5.237 4.740 0.003 0.000 0.282 400 N C -0.832 174.635 175.510 -0.072 0.000 1.037 400 N CA -0.326 52.673 53.050 -0.085 0.000 0.942 400 N CB 2.492 40.959 38.487 -0.034 0.000 1.136 400 N HN 0.370 nan 8.380 nan 0.000 0.481 401 V N 3.217 123.029 119.914 -0.171 0.000 2.384 401 V HA 0.363 4.485 4.120 0.003 0.000 0.287 401 V C -0.884 175.104 176.094 -0.177 0.000 1.020 401 V CA -0.605 61.656 62.300 -0.066 0.000 0.850 401 V CB 0.031 31.871 31.823 0.029 0.000 0.987 401 V HN 0.501 nan 8.190 nan 0.000 0.436 402 Y N 1.734 122.049 120.300 0.026 0.000 2.429 402 Y HA 0.484 5.037 4.550 0.004 0.000 0.342 402 Y C 0.150 176.047 175.900 -0.005 0.000 1.004 402 Y CA -0.995 57.112 58.100 0.012 0.000 1.075 402 Y CB 1.615 40.072 38.460 -0.006 0.000 1.214 402 Y HN 0.619 nan 8.280 nan 0.000 0.455 403 D N 3.666 124.162 120.400 0.160 0.000 2.295 403 D HA 0.169 4.812 4.640 0.003 0.000 0.248 403 D C 0.124 176.457 176.300 0.055 0.000 1.154 403 D CA -0.211 53.839 54.000 0.083 0.000 0.857 403 D CB 0.684 41.525 40.800 0.069 0.000 1.117 403 D HN 0.609 nan 8.370 nan 0.000 0.468 404 I N 1.045 121.599 120.570 -0.028 0.000 3.762 404 I HA 0.185 4.358 4.170 0.003 0.000 0.333 404 I C 1.052 177.066 176.117 -0.172 0.000 1.566 404 I CA -0.476 60.762 61.300 -0.102 0.000 1.129 404 I CB 0.176 38.032 38.000 -0.239 0.000 1.218 404 I HN 0.180 nan 8.210 nan 0.000 0.456 405 S N -0.529 115.121 115.700 -0.083 0.000 2.474 405 S HA 0.077 4.549 4.470 0.003 0.000 0.235 405 S C 0.881 175.445 174.600 -0.061 0.000 0.997 405 S CA 0.404 58.564 58.200 -0.067 0.000 0.949 405 S CB -0.249 62.949 63.200 -0.003 0.000 0.766 405 S HN 0.584 nan 8.310 nan 0.000 0.517 406 Q N 0.122 119.894 119.800 -0.047 0.000 2.458 406 Q HA 0.458 4.800 4.340 0.003 0.000 0.282 406 Q C -2.338 173.647 176.000 -0.026 0.000 1.106 406 Q CA -2.305 53.481 55.803 -0.028 0.000 0.814 406 Q CB 0.922 29.656 28.738 -0.006 0.000 1.425 406 Q HN -0.037 nan 8.270 nan 0.000 0.437 407 P HA -0.140 nan 4.420 nan 0.000 0.216 407 P C -0.156 177.145 177.300 0.002 0.000 1.150 407 P CA 1.200 64.285 63.100 -0.024 0.000 0.837 407 P CB 0.406 32.080 31.700 -0.044 0.000 0.786 408 E N 0.499 120.703 120.200 0.008 0.000 2.152 408 E HA 0.166 4.518 4.350 0.003 0.000 0.285 408 E C -2.278 174.359 176.600 0.062 0.000 1.043 408 E CA -2.713 53.705 56.400 0.029 0.000 0.839 408 E CB 0.424 30.137 29.700 0.021 0.000 1.069 408 E HN 0.041 nan 8.360 nan 0.000 0.399 409 P HA 0.052 nan 4.420 nan 0.000 0.269 409 P C -1.265 176.156 177.300 0.202 0.000 1.209 409 P CA -0.108 63.061 63.100 0.116 0.000 0.776 409 P CB 0.535 32.231 31.700 -0.007 0.000 0.876 410 K N 2.842 123.385 120.400 0.238 0.000 2.358 410 K HA 0.410 4.733 4.320 0.003 0.000 0.260 410 K C -1.287 175.422 176.600 0.181 0.000 0.956 410 K CA -0.853 55.547 56.287 0.188 0.000 0.834 410 K CB 0.309 32.868 32.500 0.098 0.000 1.102 410 K HN 0.219 nan 8.250 nan 0.000 0.431 411 L N 6.250 127.515 121.223 0.071 0.000 2.418 411 L HA 0.207 4.549 4.340 0.003 0.000 0.274 411 L C -0.050 176.731 176.870 -0.148 0.000 1.135 411 L CA 0.577 55.252 54.840 -0.273 0.000 0.870 411 L CB 0.202 42.096 42.059 -0.276 0.000 1.154 411 L HN 0.908 nan 8.230 nan 0.000 0.462 412 L N 4.868 125.992 121.223 -0.164 0.000 2.286 412 L HA 0.288 4.630 4.340 0.003 0.000 0.203 412 L C 0.709 177.539 176.870 -0.067 0.000 1.068 412 L CA 0.154 54.957 54.840 -0.063 0.000 0.811 412 L CB -0.240 41.819 42.059 0.002 0.000 0.989 412 L HN 0.771 nan 8.230 nan 0.000 0.467 413 R N -1.571 118.864 120.500 -0.108 0.000 2.765 413 R HA 0.425 4.767 4.340 0.003 0.000 0.277 413 R C -1.547 174.684 176.300 -0.115 0.000 1.028 413 R CA -0.709 55.342 56.100 -0.082 0.000 0.860 413 R CB 1.094 31.373 30.300 -0.036 0.000 1.270 413 R HN -0.315 nan 8.270 nan 0.000 0.484 414 T N 1.983 116.482 114.554 -0.091 0.000 2.824 414 T HA 0.488 4.840 4.350 0.003 0.000 0.282 414 T C -0.111 174.537 174.700 -0.086 0.000 0.993 414 T CA -0.652 61.392 62.100 -0.094 0.000 0.967 414 T CB 1.009 69.828 68.868 -0.082 0.000 0.960 414 T HN 0.381 nan 8.240 nan 0.000 0.441 415 I N 3.465 123.964 120.570 -0.118 0.000 2.291 415 I HA 0.224 4.396 4.170 0.003 0.000 0.290 415 I C 0.537 176.557 176.117 -0.162 0.000 1.050 415 I CA -0.651 60.550 61.300 -0.164 0.000 1.245 415 I CB 0.619 38.440 38.000 -0.297 0.000 1.405 415 I HN 0.440 nan 8.210 nan 0.000 0.478 416 E N 4.892 125.030 120.200 -0.103 0.000 2.313 416 E HA 0.235 4.587 4.350 0.003 0.000 0.276 416 E C 0.905 177.465 176.600 -0.066 0.000 1.031 416 E CA -0.016 56.339 56.400 -0.076 0.000 0.857 416 E CB 1.441 31.112 29.700 -0.048 0.000 1.040 416 E HN 0.887 nan 8.360 nan 0.000 0.408 417 G N 2.465 111.235 108.800 -0.051 0.000 2.221 417 G HA2 -0.327 3.635 3.960 0.003 0.000 0.265 417 G HA3 -0.327 3.635 3.960 0.003 0.000 0.265 417 G C 0.886 175.798 174.900 0.020 0.000 1.041 417 G CA 0.393 45.484 45.100 -0.015 0.000 0.807 417 G HN 0.614 nan 8.290 nan 0.000 0.502 418 A N -1.363 121.428 122.820 -0.048 0.000 2.066 418 A HA 0.674 4.996 4.320 0.003 0.000 0.218 418 A C 1.530 179.285 177.584 0.285 0.000 1.157 418 A CA 2.132 54.154 52.037 -0.025 0.000 0.670 418 A CB 0.040 18.845 19.000 -0.326 0.000 0.804 418 A HN 2.388 nan 8.150 nan 0.000 0.453 419 A N -1.817 121.106 122.820 0.172 0.000 2.610 419 A HA 0.605 4.927 4.320 0.003 0.000 0.291 419 A C 0.104 177.746 177.584 0.097 0.000 1.086 419 A CA -0.093 52.065 52.037 0.202 0.000 0.677 419 A CB 0.234 19.288 19.000 0.091 0.000 1.278 419 A HN 0.088 nan 8.150 nan 0.000 0.414 420 E N -0.191 120.062 120.200 0.088 0.000 2.140 420 E HA 0.306 4.658 4.350 0.003 0.000 0.191 420 E C 0.539 177.142 176.600 0.004 0.000 0.973 420 E CA 1.037 57.464 56.400 0.045 0.000 0.829 420 E CB 0.321 30.060 29.700 0.064 0.000 0.781 420 E HN 0.856 nan 8.360 nan 0.000 0.466 421 A N 1.264 124.075 122.820 -0.016 0.000 3.158 421 A HA 0.302 4.624 4.320 0.003 0.000 0.302 421 A C -0.790 176.733 177.584 -0.101 0.000 1.162 421 A CA -0.427 51.575 52.037 -0.059 0.000 0.824 421 A CB 1.036 20.021 19.000 -0.025 0.000 1.322 421 A HN 0.001 nan 8.150 nan 0.000 0.510 422 S N 0.977 116.611 115.700 -0.110 0.000 2.482 422 S HA 0.719 5.191 4.470 0.003 0.000 0.303 422 S C 0.169 174.664 174.600 -0.174 0.000 1.091 422 S CA -0.486 57.634 58.200 -0.132 0.000 1.057 422 S CB 0.759 63.908 63.200 -0.084 0.000 1.031 422 S HN 0.574 nan 8.310 nan 0.000 0.485 423 L N 3.704 124.794 121.223 -0.222 0.000 3.014 423 L HA 0.468 4.810 4.340 0.003 0.000 0.263 423 L C 0.261 177.040 176.870 -0.152 0.000 1.207 423 L CA -0.002 54.686 54.840 -0.254 0.000 1.017 423 L CB 0.340 42.105 42.059 -0.490 0.000 1.360 423 L HN 0.617 nan 8.230 nan 0.000 0.560 424 Q N 0.939 120.676 119.800 -0.104 0.000 2.281 424 Q HA 0.464 4.806 4.340 0.003 0.000 0.263 424 Q C -2.055 173.931 176.000 -0.023 0.000 0.989 424 Q CA -0.165 55.610 55.803 -0.046 0.000 0.852 424 Q CB 3.611 32.318 28.738 -0.053 0.000 1.337 424 Q HN -0.063 nan 8.270 nan 0.000 0.418 425 V N 3.560 123.472 119.914 -0.002 0.000 2.823 425 V HA 0.641 4.763 4.120 0.003 0.000 0.312 425 V C -1.642 174.451 176.094 -0.002 0.000 1.072 425 V CA -0.137 62.154 62.300 -0.014 0.000 0.937 425 V CB 2.390 34.174 31.823 -0.064 0.000 1.013 425 V HN 0.919 nan 8.190 nan 0.000 0.430 426 Q N 3.930 123.741 119.800 0.018 0.000 2.345 426 Q HA 0.500 4.843 4.340 0.003 0.000 0.275 426 Q C -1.707 174.351 176.000 0.097 0.000 1.063 426 Q CA -0.477 55.373 55.803 0.078 0.000 0.819 426 Q CB 3.016 31.822 28.738 0.113 0.000 1.356 426 Q HN 0.700 nan 8.270 nan 0.000 0.418 427 F N 0.783 120.823 119.950 0.149 0.000 2.382 427 F HA 0.123 4.652 4.527 0.004 0.000 0.331 427 F C 1.020 176.981 175.800 0.270 0.000 1.121 427 F CA -0.231 57.887 58.000 0.197 0.000 1.183 427 F CB 0.604 39.662 39.000 0.096 0.000 1.207 427 F HN 0.447 nan 8.300 nan 0.000 0.555 428 H N 3.446 122.830 119.070 0.523 0.000 2.964 428 H HA 0.093 4.650 4.556 0.003 0.000 0.328 428 H C -2.255 173.210 175.328 0.230 0.000 1.030 428 H CA -1.393 54.881 56.048 0.376 0.000 1.445 428 H CB 0.825 30.822 29.762 0.391 0.000 1.449 428 H HN 0.208 nan 8.280 nan 0.000 0.581 429 P HA -0.062 nan 4.420 nan 0.000 0.271 429 P C 0.532 177.962 177.300 0.215 0.000 1.216 429 P CA 0.128 63.316 63.100 0.147 0.000 0.771 429 P CB 0.774 32.491 31.700 0.029 0.000 0.864 430 V N -0.051 119.938 119.914 0.124 0.000 3.502 430 V HA 0.332 4.454 4.120 0.003 0.000 0.288 430 V C 1.545 177.670 176.094 0.052 0.000 1.461 430 V CA 1.140 63.496 62.300 0.094 0.000 1.029 430 V CB -0.225 31.641 31.823 0.072 0.000 0.843 430 V HN 0.513 nan 8.190 nan 0.000 0.438 431 G N 0.587 109.409 108.800 0.037 0.000 2.744 431 G HA2 0.430 4.392 3.960 0.003 0.000 0.211 431 G HA3 0.430 4.392 3.960 0.003 0.000 0.211 431 G C 1.032 175.946 174.900 0.024 0.000 1.143 431 G CA 0.696 45.809 45.100 0.021 0.000 0.788 431 G HN 1.512 nan 8.290 nan 0.000 0.534 432 G N -0.702 108.117 108.800 0.031 0.000 2.796 432 G HA2 0.137 4.099 3.960 0.003 0.000 0.226 432 G HA3 0.137 4.099 3.960 0.003 0.000 0.226 432 G C 0.146 175.059 174.900 0.022 0.000 1.381 432 G CA 0.260 45.375 45.100 0.026 0.000 0.867 432 G HN 1.284 nan 8.290 nan 0.000 0.552 433 T N 0.000 114.566 114.554 0.019 0.000 3.816 433 T HA 0.000 4.352 4.350 0.003 0.000 0.228 433 T CA 0.000 62.112 62.100 0.020 0.000 1.349 433 T CB 0.000 68.878 68.868 0.017 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658