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 2i0t_1_A DATA FIRST_RESID 74 DATA SEQUENCE EVLTGGHSVS APQENRIYVM DSVFMHLTES RVHVYDYTNG KFLGMVPTAF DATA SEQUENCE NGHVQVSNDG KKIYTMTTYH ERITRGKRSD VVEVWDADKL TFEKEISLPP DATA SEQUENCE KRVQGLNYDG LFRQTTDGKF IVLQNASPAT SIGIVDVAKG DYVEDVTAAA DATA SEQUENCE GcWSVIPQPN RPRSFMTIcG DGGLLTINLG EDGKVASQSR SKQMFSVKDD DATA SEQUENCE PIFIAPALDK DKAHFVSYYG NVYSADFSGD EVKVDGPWSL LNDEDKAKNW DATA SEQUENCE VPGGYNLVGL HRASGRMYVF MHPDGKEGTH KFPAAEIWVM DTKTKQRVAR DATA SEQUENCE IPGRDALSMT IDQQRNLMLT LDGGNVNVYD ISQPEPKLLR TIEGAAEASL DATA SEQUENCE QVQFHPVGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.609 176.600 0.014 0.000 1.382 74 E CA 0.000 56.406 56.400 0.010 0.000 0.976 74 E CB 0.000 29.705 29.700 0.008 0.000 0.812 75 V N 1.874 121.800 119.914 0.020 0.000 2.686 75 V HA 0.313 4.435 4.120 0.004 0.000 0.306 75 V C -0.879 175.237 176.094 0.037 0.000 1.065 75 V CA -0.825 61.490 62.300 0.026 0.000 0.894 75 V CB 1.715 33.554 31.823 0.026 0.000 1.004 75 V HN 0.568 nan 8.190 nan 0.000 0.424 76 L N 5.587 126.833 121.223 0.037 0.000 2.360 76 L HA 0.635 4.978 4.340 0.004 0.000 0.276 76 L C 0.513 177.427 176.870 0.073 0.000 1.121 76 L CA 0.968 55.839 54.840 0.052 0.000 0.845 76 L CB 1.010 43.094 42.059 0.042 0.000 1.143 76 L HN 0.958 nan 8.230 nan 0.000 0.452 77 T N 1.893 116.523 114.554 0.126 0.000 2.908 77 T HA 0.911 5.263 4.350 0.004 0.000 0.290 77 T C 0.062 174.881 174.700 0.199 0.000 1.034 77 T CA -0.262 61.929 62.100 0.152 0.000 1.010 77 T CB 1.631 70.621 68.868 0.203 0.000 1.068 77 T HN 0.782 nan 8.240 nan 0.000 0.481 78 G N -1.149 107.681 108.800 0.050 0.000 3.075 78 G HA2 0.606 4.568 3.960 0.004 0.000 0.253 78 G HA3 0.606 4.568 3.960 0.004 0.000 0.253 78 G C 0.792 175.539 174.900 -0.256 0.000 1.353 78 G CA -0.569 44.541 45.100 0.017 0.000 1.051 78 G HN 1.944 nan 8.290 nan 0.000 0.553 79 G N -1.541 107.171 108.800 -0.148 0.000 2.143 79 G HA2 -0.223 3.739 3.960 0.004 0.000 0.249 79 G HA3 -0.223 3.739 3.960 0.004 0.000 0.249 79 G C 0.354 175.124 174.900 -0.218 0.000 0.981 79 G CA 0.505 45.499 45.100 -0.176 0.000 0.665 79 G HN 0.793 nan 8.290 nan 0.000 0.528 80 H N 0.450 119.540 119.070 0.033 0.000 2.551 80 H HA 0.557 5.113 4.556 0.001 0.000 0.358 80 H C 0.474 175.822 175.328 0.033 0.000 1.151 80 H CA 0.547 56.612 56.048 0.028 0.000 1.374 80 H CB 1.388 31.164 29.762 0.023 0.000 1.473 80 H HN 0.221 nan 8.280 nan 0.000 0.574 81 S N 0.544 116.338 115.700 0.157 0.000 2.687 81 S HA 0.191 4.663 4.470 0.004 0.000 0.283 81 S C 0.247 174.892 174.600 0.075 0.000 1.170 81 S CA -0.899 57.359 58.200 0.096 0.000 1.008 81 S CB 1.568 64.809 63.200 0.067 0.000 1.026 81 S HN 0.293 nan 8.310 nan 0.000 0.541 82 V N 2.941 122.885 119.914 0.049 0.000 2.694 82 V HA -0.015 4.107 4.120 0.004 0.000 0.306 82 V C 1.585 177.675 176.094 -0.006 0.000 1.054 82 V CA 0.715 63.021 62.300 0.009 0.000 1.161 82 V CB 0.969 32.793 31.823 0.001 0.000 0.916 82 V HN 1.128 nan 8.190 nan 0.000 0.490 83 S N 2.916 118.600 115.700 -0.028 0.000 2.496 83 S HA 0.247 4.719 4.470 0.004 0.000 0.224 83 S C 0.671 175.248 174.600 -0.039 0.000 0.996 83 S CA 0.344 58.525 58.200 -0.031 0.000 0.927 83 S CB 0.097 63.273 63.200 -0.041 0.000 0.774 83 S HN 1.069 nan 8.310 nan 0.000 0.524 84 A N 2.426 125.215 122.820 -0.052 0.000 2.337 84 A HA 0.790 5.112 4.320 0.004 0.000 0.331 84 A C -2.764 174.784 177.584 -0.060 0.000 1.137 84 A CA -2.314 49.687 52.037 -0.061 0.000 0.807 84 A CB 0.670 19.622 19.000 -0.079 0.000 1.250 84 A HN 0.267 nan 8.150 nan 0.000 0.468 85 P HA 0.070 nan 4.420 nan 0.000 0.269 85 P C 0.282 177.524 177.300 -0.096 0.000 1.215 85 P CA 0.066 63.128 63.100 -0.064 0.000 0.780 85 P CB 0.551 32.222 31.700 -0.047 0.000 0.898 86 Q N 0.991 120.692 119.800 -0.164 0.000 2.112 86 Q HA -0.236 4.107 4.340 0.004 0.000 0.206 86 Q C 1.904 177.796 176.000 -0.181 0.000 0.987 86 Q CA 1.992 57.563 55.803 -0.387 0.000 0.858 86 Q CB -0.178 28.197 28.738 -0.606 0.000 0.905 86 Q HN 0.658 nan 8.270 nan 0.000 0.420 87 E N 0.170 120.345 120.200 -0.041 0.000 2.333 87 E HA -0.178 4.174 4.350 0.004 0.000 0.198 87 E C 0.868 177.593 176.600 0.209 0.000 1.007 87 E CA 1.010 57.469 56.400 0.098 0.000 0.845 87 E CB -0.108 29.636 29.700 0.073 0.000 0.766 87 E HN 0.286 nan 8.360 nan 0.000 0.507 88 N N 0.578 119.328 118.700 0.083 0.000 2.412 88 N HA 0.061 4.803 4.740 0.004 0.000 0.184 88 N C -0.185 175.405 175.510 0.133 0.000 1.101 88 N CA 0.209 53.252 53.050 -0.012 0.000 0.881 88 N CB 0.262 38.646 38.487 -0.172 0.000 0.969 88 N HN 0.144 nan 8.380 nan 0.000 0.459 89 R N 0.752 121.367 120.500 0.192 0.000 2.404 89 R HA 0.505 4.847 4.340 0.004 0.000 0.291 89 R C 0.150 176.531 176.300 0.136 0.000 1.025 89 R CA -0.462 55.688 56.100 0.084 0.000 0.991 89 R CB 1.455 31.780 30.300 0.042 0.000 1.053 89 R HN 0.127 nan 8.270 nan 0.000 0.479 90 I N -1.524 118.962 120.570 -0.140 0.000 2.892 90 I HA 0.516 4.689 4.170 0.004 0.000 0.306 90 I C -1.355 174.427 176.117 -0.559 0.000 1.078 90 I CA -1.300 59.874 61.300 -0.210 0.000 1.032 90 I CB 1.986 39.866 38.000 -0.200 0.000 1.229 90 I HN 0.426 nan 8.210 nan 0.000 0.435 91 Y N 3.173 123.477 120.300 0.006 0.000 2.332 91 Y HA 0.572 5.124 4.550 0.003 0.000 0.326 91 Y C -0.524 175.377 175.900 0.002 0.000 0.978 91 Y CA -0.924 57.183 58.100 0.012 0.000 1.205 91 Y CB 2.035 40.484 38.460 -0.017 0.000 1.131 91 Y HN 0.276 nan 8.280 nan 0.000 0.462 92 V N 5.251 125.236 119.914 0.118 0.000 2.333 92 V HA 0.226 4.349 4.120 0.004 0.000 0.274 92 V C -0.003 176.101 176.094 0.017 0.000 1.028 92 V CA -0.715 61.629 62.300 0.074 0.000 0.851 92 V CB 1.064 32.964 31.823 0.129 0.000 1.000 92 V HN 0.709 nan 8.190 nan 0.000 0.456 93 M N 4.895 124.478 119.600 -0.028 0.000 2.193 93 M HA 0.314 4.796 4.480 0.004 0.000 0.342 93 M C -0.326 175.888 176.300 -0.143 0.000 1.413 93 M CA -0.071 55.173 55.300 -0.093 0.000 1.191 93 M CB 0.053 32.594 32.600 -0.098 0.000 1.633 93 M HN 0.561 nan 8.290 nan 0.000 0.458 94 D N 2.424 122.700 120.400 -0.206 0.000 2.380 94 D HA 0.164 4.806 4.640 0.004 0.000 0.230 94 D C 0.854 177.060 176.300 -0.155 0.000 1.154 94 D CA 0.165 54.050 54.000 -0.193 0.000 0.859 94 D CB 1.003 41.623 40.800 -0.300 0.000 1.045 94 D HN 0.757 nan 8.370 nan 0.000 0.495 95 S N 2.185 117.810 115.700 -0.125 0.000 2.423 95 S HA -0.132 4.340 4.470 0.004 0.000 0.231 95 S C 1.132 175.704 174.600 -0.047 0.000 1.014 95 S CA 0.449 58.588 58.200 -0.102 0.000 0.965 95 S CB -0.437 62.719 63.200 -0.073 0.000 0.785 95 S HN 0.498 nan 8.310 nan 0.000 0.495 96 V N 1.653 121.560 119.914 -0.013 0.000 5.830 96 V HA -0.240 3.882 4.120 0.004 0.000 0.274 96 V C 0.807 176.927 176.094 0.043 0.000 0.632 96 V CA 1.002 63.322 62.300 0.034 0.000 0.594 96 V CB -2.981 28.870 31.823 0.046 0.000 0.249 96 V HN 0.614 nan 8.190 nan 0.000 0.697 97 F N 0.653 120.544 119.950 -0.099 0.000 2.192 97 F HA -0.201 4.328 4.527 0.004 0.000 0.301 97 F C 2.099 177.824 175.800 -0.124 0.000 1.079 97 F CA 2.431 60.365 58.000 -0.110 0.000 1.303 97 F CB 0.074 39.008 39.000 -0.111 0.000 1.024 97 F HN 0.341 nan 8.300 nan 0.000 0.494 98 M N -1.075 118.482 119.600 -0.072 0.000 2.358 98 M HA -0.137 4.345 4.480 0.004 0.000 0.264 98 M C 0.115 175.958 176.300 -0.762 0.000 1.064 98 M CA 1.488 56.578 55.300 -0.350 0.000 1.093 98 M CB -0.874 31.557 32.600 -0.282 0.000 1.401 98 M HN 0.127 nan 8.290 nan 0.000 0.440 99 H N -0.459 118.578 119.070 -0.055 0.000 2.597 99 H HA 0.186 4.746 4.556 0.007 0.000 0.225 99 H C 0.603 175.906 175.328 -0.042 0.000 1.422 99 H CA -0.409 55.615 56.048 -0.039 0.000 1.335 99 H CB 0.318 30.076 29.762 -0.008 0.000 1.783 99 H HN 0.092 nan 8.280 nan 0.000 0.513 100 L N 2.022 123.212 121.223 -0.055 0.000 2.362 100 L HA -0.071 4.271 4.340 0.004 0.000 0.219 100 L C 2.256 179.131 176.870 0.008 0.000 1.134 100 L CA 1.696 56.466 54.840 -0.115 0.000 0.807 100 L CB -0.347 41.534 42.059 -0.297 0.000 0.927 100 L HN 0.430 nan 8.230 nan 0.000 0.447 101 T N -4.137 110.530 114.554 0.189 0.000 3.113 101 T HA -0.101 4.251 4.350 0.004 0.000 0.263 101 T C 1.233 176.004 174.700 0.119 0.000 1.143 101 T CA 0.843 63.084 62.100 0.236 0.000 1.090 101 T CB -0.289 68.702 68.868 0.204 0.000 0.922 101 T HN 0.496 nan 8.240 nan 0.000 0.521 102 E N 1.910 122.159 120.200 0.081 0.000 3.167 102 E HA 0.226 4.579 4.350 0.004 0.000 0.210 102 E C -0.103 176.510 176.600 0.021 0.000 1.004 102 E CA -0.382 56.053 56.400 0.058 0.000 1.256 102 E CB 0.446 30.186 29.700 0.066 0.000 1.193 102 E HN 0.644 nan 8.360 nan 0.000 0.448 103 S N 1.251 116.936 115.700 -0.025 0.000 2.576 103 S HA 0.259 4.731 4.470 0.004 0.000 0.272 103 S C 0.228 174.779 174.600 -0.082 0.000 1.352 103 S CA -0.453 57.700 58.200 -0.077 0.000 1.021 103 S CB 1.121 64.242 63.200 -0.132 0.000 0.887 103 S HN 0.392 nan 8.310 nan 0.000 0.542 104 R N -0.417 120.001 120.500 -0.137 0.000 2.728 104 R HA 0.495 4.837 4.340 0.004 0.000 0.274 104 R C -2.224 173.941 176.300 -0.226 0.000 1.030 104 R CA -0.904 55.107 56.100 -0.148 0.000 0.876 104 R CB 0.407 30.660 30.300 -0.077 0.000 1.259 104 R HN 0.500 nan 8.270 nan 0.000 0.468 105 V N 1.572 121.388 119.914 -0.164 0.000 2.394 105 V HA 0.412 4.534 4.120 0.004 0.000 0.282 105 V C -0.049 176.036 176.094 -0.016 0.000 1.031 105 V CA -0.638 61.600 62.300 -0.102 0.000 0.881 105 V CB 0.933 32.739 31.823 -0.028 0.000 0.982 105 V HN 0.657 nan 8.190 nan 0.000 0.451 106 H N 2.351 121.459 119.070 0.062 0.000 2.467 106 H HA 0.575 5.133 4.556 0.003 0.000 0.326 106 H C -0.648 174.599 175.328 -0.135 0.000 1.094 106 H CA -0.876 55.186 56.048 0.024 0.000 1.253 106 H CB 1.923 31.873 29.762 0.313 0.000 1.439 106 H HN 0.478 nan 8.280 nan 0.000 0.479 107 V N 4.808 124.506 119.914 -0.360 0.000 2.370 107 V HA 0.186 4.308 4.120 0.004 0.000 0.279 107 V C -0.663 175.051 176.094 -0.634 0.000 1.029 107 V CA -0.552 61.448 62.300 -0.500 0.000 0.870 107 V CB 0.094 31.644 31.823 -0.455 0.000 0.984 107 V HN 0.653 nan 8.190 nan 0.000 0.451 108 Y N 1.376 121.467 120.300 -0.347 0.000 2.562 108 Y HA 0.457 5.010 4.550 0.005 0.000 0.343 108 Y C 0.156 175.955 175.900 -0.168 0.000 1.025 108 Y CA -0.905 57.072 58.100 -0.206 0.000 1.082 108 Y CB 1.771 40.177 38.460 -0.091 0.000 1.264 108 Y HN 0.550 nan 8.280 nan 0.000 0.478 109 D N 1.324 121.756 120.400 0.054 0.000 2.347 109 D HA 0.012 4.654 4.640 0.004 0.000 0.235 109 D C 0.329 176.635 176.300 0.010 0.000 1.149 109 D CA -0.235 53.752 54.000 -0.022 0.000 0.850 109 D CB 0.633 41.388 40.800 -0.074 0.000 1.061 109 D HN 0.605 nan 8.370 nan 0.000 0.487 110 Y N 1.876 122.198 120.300 0.037 0.000 2.509 110 Y HA -0.078 4.475 4.550 0.004 0.000 0.293 110 Y C 1.981 177.902 175.900 0.035 0.000 1.133 110 Y CA 1.300 59.415 58.100 0.024 0.000 1.283 110 Y CB -0.819 37.664 38.460 0.037 0.000 1.001 110 Y HN 0.297 nan 8.280 nan 0.000 0.555 111 T N -1.413 112.826 114.554 -0.524 0.000 2.995 111 T HA -0.089 4.264 4.350 0.004 0.000 0.269 111 T C 1.028 175.661 174.700 -0.110 0.000 1.091 111 T CA 1.180 63.083 62.100 -0.329 0.000 1.128 111 T CB -0.480 68.153 68.868 -0.392 0.000 0.891 111 T HN 0.635 nan 8.240 nan 0.000 0.492 112 N N -0.467 118.188 118.700 -0.076 0.000 2.036 112 N HA 0.236 4.978 4.740 0.004 0.000 0.228 112 N C 1.298 176.817 175.510 0.016 0.000 1.368 112 N CA 0.342 53.377 53.050 -0.025 0.000 0.846 112 N CB -0.074 38.393 38.487 -0.034 0.000 1.145 112 N HN 0.516 nan 8.380 nan 0.000 0.502 113 G N 0.894 109.721 108.800 0.047 0.000 2.155 113 G HA2 -0.378 3.584 3.960 0.004 0.000 0.257 113 G HA3 -0.378 3.584 3.960 0.004 0.000 0.257 113 G C -0.159 174.889 174.900 0.246 0.000 0.983 113 G CA 0.585 45.752 45.100 0.112 0.000 0.676 113 G HN 0.694 nan 8.290 nan 0.000 0.528 114 K N -0.047 120.449 120.400 0.161 0.000 2.368 114 K HA 0.457 4.779 4.320 0.004 0.000 0.282 114 K C 0.078 176.729 176.600 0.085 0.000 1.035 114 K CA -0.890 55.469 56.287 0.122 0.000 0.973 114 K CB 0.102 32.618 32.500 0.027 0.000 0.957 114 K HN 0.078 nan 8.250 nan 0.000 0.474 115 F N 5.971 125.801 119.950 -0.201 0.000 2.506 115 F HA 0.078 4.607 4.527 0.003 0.000 0.371 115 F C 0.369 175.959 175.800 -0.350 0.000 1.078 115 F CA 0.090 57.728 58.000 -0.604 0.000 1.195 115 F CB 0.419 39.099 39.000 -0.534 0.000 1.099 115 F HN 0.539 nan 8.300 nan 0.000 0.548 116 L N 5.094 125.850 121.223 -0.779 0.000 2.575 116 L HA 0.469 4.811 4.340 0.004 0.000 0.228 116 L C 1.028 177.608 176.870 -0.482 0.000 1.075 116 L CA 0.375 54.939 54.840 -0.461 0.000 0.867 116 L CB -0.301 41.553 42.059 -0.342 0.000 1.097 116 L HN 0.854 nan 8.230 nan 0.000 0.485 117 G N 0.553 108.800 108.800 -0.921 0.000 2.343 117 G HA2 0.399 4.361 3.960 0.004 0.000 0.289 117 G HA3 0.399 4.361 3.960 0.004 0.000 0.289 117 G C -1.680 172.911 174.900 -0.516 0.000 1.295 117 G CA -0.266 44.541 45.100 -0.489 0.000 0.869 117 G HN -0.036 nan 8.290 nan 0.000 0.522 118 M N -1.883 117.648 119.600 -0.114 0.000 2.603 118 M HA 0.825 5.307 4.480 0.004 0.000 0.275 118 M C -1.512 174.772 176.300 -0.027 0.000 1.226 118 M CA -0.974 54.331 55.300 0.009 0.000 0.870 118 M CB 1.856 34.615 32.600 0.265 0.000 1.716 118 M HN 0.845 nan 8.290 nan 0.000 0.482 119 V N 2.091 121.931 119.914 -0.125 0.000 2.483 119 V HA 0.703 4.826 4.120 0.004 0.000 0.297 119 V C -2.372 173.547 176.094 -0.291 0.000 1.027 119 V CA -1.247 60.808 62.300 -0.409 0.000 0.855 119 V CB 1.914 33.299 31.823 -0.730 0.000 0.995 119 V HN 0.819 nan 8.190 nan 0.000 0.424 120 P HA 0.237 nan 4.420 nan 0.000 0.275 120 P C 0.175 177.446 177.300 -0.049 0.000 1.227 120 P CA 0.021 63.101 63.100 -0.033 0.000 0.781 120 P CB 1.128 32.889 31.700 0.102 0.000 0.906 121 T N -0.979 113.550 114.554 -0.041 0.000 3.460 121 T HA 0.538 4.890 4.350 0.004 0.000 0.304 121 T C 0.701 175.354 174.700 -0.079 0.000 0.991 121 T CA 0.293 62.361 62.100 -0.055 0.000 0.975 121 T CB -0.481 68.326 68.868 -0.101 0.000 1.196 121 T HN 0.606 nan 8.240 nan 0.000 0.490 122 A N 1.866 124.665 122.820 -0.036 0.000 5.584 122 A HA -0.161 4.162 4.320 0.004 0.000 0.303 122 A C -0.041 177.537 177.584 -0.009 0.000 1.923 122 A CA 0.794 52.801 52.037 -0.051 0.000 0.717 122 A CB -1.754 17.054 19.000 -0.320 0.000 1.281 122 A HN 1.143 nan 8.150 nan 0.000 0.379 123 F N 3.246 123.106 119.950 -0.149 0.000 2.444 123 F HA 0.458 4.987 4.527 0.003 0.000 0.360 123 F C 1.285 177.052 175.800 -0.056 0.000 1.106 123 F CA 0.482 58.437 58.000 -0.075 0.000 1.170 123 F CB -0.154 38.823 39.000 -0.040 0.000 1.113 123 F HN 0.848 nan 8.300 nan 0.000 0.521 124 N N 4.101 122.416 118.700 -0.640 0.000 2.688 124 N HA -0.173 4.570 4.740 0.004 0.000 0.258 124 N C 0.077 175.489 175.510 -0.165 0.000 1.016 124 N CA 0.222 52.970 53.050 -0.503 0.000 0.747 124 N CB -0.759 37.274 38.487 -0.758 0.000 0.895 124 N HN 0.965 nan 8.380 nan 0.000 0.543 125 G N 0.944 109.656 108.800 -0.148 0.000 2.491 125 G HA2 0.183 4.145 3.960 0.004 0.000 0.242 125 G HA3 0.183 4.145 3.960 0.004 0.000 0.242 125 G C -0.403 174.446 174.900 -0.085 0.000 1.266 125 G CA -0.124 44.926 45.100 -0.083 0.000 0.844 125 G HN 0.593 nan 8.290 nan 0.000 0.571 126 H N -0.867 118.081 119.070 -0.204 0.000 2.670 126 H HA 0.648 5.207 4.556 0.004 0.000 0.361 126 H C -0.882 174.408 175.328 -0.064 0.000 1.169 126 H CA -0.660 55.298 56.048 -0.151 0.000 1.198 126 H CB 2.587 32.198 29.762 -0.252 0.000 1.700 126 H HN 0.411 nan 8.280 nan 0.000 0.542 127 V N 1.658 121.733 119.914 0.268 0.000 3.012 127 V HA 0.316 4.439 4.120 0.004 0.000 0.307 127 V C -1.608 174.683 176.094 0.328 0.000 1.166 127 V CA -0.423 62.054 62.300 0.296 0.000 0.974 127 V CB 2.463 34.325 31.823 0.065 0.000 1.040 127 V HN 1.001 nan 8.190 nan 0.000 0.428 128 Q N 3.552 123.470 119.800 0.196 0.000 2.534 128 Q HA 0.785 5.127 4.340 0.004 0.000 0.290 128 Q C -2.146 173.706 176.000 -0.246 0.000 0.991 128 Q CA -0.933 54.841 55.803 -0.050 0.000 0.783 128 Q CB 2.387 31.051 28.738 -0.122 0.000 1.470 128 Q HN 0.490 nan 8.270 nan 0.000 0.406 129 V N 1.734 121.422 119.914 -0.377 0.000 2.532 129 V HA 0.400 4.523 4.120 0.004 0.000 0.295 129 V C 0.219 176.028 176.094 -0.474 0.000 1.041 129 V CA -0.470 61.495 62.300 -0.558 0.000 0.926 129 V CB 1.507 32.890 31.823 -0.734 0.000 0.992 129 V HN 0.913 nan 8.190 nan 0.000 0.457 130 S N 3.272 118.588 115.700 -0.640 0.000 2.558 130 S HA 0.033 4.505 4.470 0.004 0.000 0.288 130 S C 0.964 175.450 174.600 -0.190 0.000 1.318 130 S CA -0.274 57.678 58.200 -0.414 0.000 1.056 130 S CB 0.231 63.191 63.200 -0.400 0.000 0.853 130 S HN 0.695 nan 8.310 nan 0.000 0.505 131 N N 2.191 120.847 118.700 -0.074 0.000 2.272 131 N HA -0.126 4.616 4.740 0.004 0.000 0.185 131 N C 1.095 176.595 175.510 -0.017 0.000 1.014 131 N CA 1.554 54.583 53.050 -0.035 0.000 0.870 131 N CB -0.549 37.937 38.487 -0.002 0.000 0.975 131 N HN 0.945 nan 8.380 nan 0.000 0.433 132 D N -1.069 119.321 120.400 -0.016 0.000 2.349 132 D HA 0.077 4.719 4.640 0.004 0.000 0.224 132 D C 1.236 177.553 176.300 0.029 0.000 1.029 132 D CA 0.716 54.721 54.000 0.008 0.000 0.879 132 D CB -0.449 40.357 40.800 0.009 0.000 0.906 132 D HN 0.212 nan 8.370 nan 0.000 0.528 133 G N 0.584 109.386 108.800 0.003 0.000 2.184 133 G HA2 -0.398 3.564 3.960 0.004 0.000 0.264 133 G HA3 -0.398 3.564 3.960 0.004 0.000 0.264 133 G C 1.106 176.102 174.900 0.160 0.000 0.975 133 G CA 0.602 45.770 45.100 0.113 0.000 0.642 133 G HN 0.484 nan 8.290 nan 0.000 0.536 134 K N -0.687 119.730 120.400 0.029 0.000 2.262 134 K HA 0.142 4.464 4.320 0.004 0.000 0.200 134 K C 0.771 177.367 176.600 -0.005 0.000 1.049 134 K CA 0.649 56.958 56.287 0.036 0.000 0.979 134 K CB 0.141 32.652 32.500 0.019 0.000 0.773 134 K HN 0.167 nan 8.250 nan 0.000 0.474 135 K N 0.793 121.116 120.400 -0.128 0.000 2.435 135 K HA 0.430 4.753 4.320 0.004 0.000 0.251 135 K C -0.669 175.699 176.600 -0.387 0.000 0.954 135 K CA -0.574 55.607 56.287 -0.177 0.000 0.820 135 K CB 2.263 34.676 32.500 -0.145 0.000 1.292 135 K HN -0.091 nan 8.250 nan 0.000 0.436 136 I N 2.238 122.680 120.570 -0.214 0.000 2.377 136 I HA 0.333 4.505 4.170 0.004 0.000 0.293 136 I C -0.606 175.481 176.117 -0.050 0.000 0.987 136 I CA -0.876 60.271 61.300 -0.255 0.000 1.185 136 I CB 0.806 38.727 38.000 -0.130 0.000 1.341 136 I HN 0.377 nan 8.210 nan 0.000 0.455 137 Y N 3.669 124.019 120.300 0.083 0.000 2.341 137 Y HA 0.492 5.044 4.550 0.003 0.000 0.337 137 Y C 0.669 176.782 175.900 0.355 0.000 1.014 137 Y CA -0.970 57.271 58.100 0.236 0.000 1.111 137 Y CB 1.952 40.511 38.460 0.166 0.000 1.194 137 Y HN 0.504 nan 8.280 nan 0.000 0.462 138 T N 1.093 115.954 114.554 0.512 0.000 2.924 138 T HA 0.691 5.043 4.350 0.004 0.000 0.291 138 T C -0.782 173.978 174.700 0.099 0.000 1.045 138 T CA -1.007 61.255 62.100 0.271 0.000 1.015 138 T CB 2.160 71.098 68.868 0.117 0.000 1.103 138 T HN 0.715 nan 8.240 nan 0.000 0.496 139 M N 2.095 121.528 119.600 -0.279 0.000 2.263 139 M HA 0.605 5.087 4.480 0.004 0.000 0.295 139 M C -1.177 175.002 176.300 -0.203 0.000 1.028 139 M CA -0.131 54.936 55.300 -0.388 0.000 0.921 139 M CB 1.943 33.933 32.600 -1.017 0.000 1.601 139 M HN 1.040 nan 8.290 nan 0.000 0.440 140 T N 1.570 116.053 114.554 -0.117 0.000 2.711 140 T HA 0.624 4.976 4.350 0.004 0.000 0.302 140 T C -1.569 173.050 174.700 -0.135 0.000 1.373 140 T CA -0.320 61.698 62.100 -0.136 0.000 1.000 140 T CB 2.180 70.920 68.868 -0.213 0.000 1.483 140 T HN 0.687 nan 8.240 nan 0.000 0.499 141 T N 2.095 116.552 114.554 -0.162 0.000 2.848 141 T HA 0.685 5.038 4.350 0.004 0.000 0.285 141 T C -1.570 172.959 174.700 -0.285 0.000 0.995 141 T CA -0.247 61.776 62.100 -0.129 0.000 0.970 141 T CB 0.565 69.456 68.868 0.039 0.000 0.976 141 T HN 0.436 nan 8.240 nan 0.000 0.441 142 Y N 1.109 121.364 120.300 -0.075 0.000 2.528 142 Y HA 0.639 5.191 4.550 0.003 0.000 0.335 142 Y C 0.432 176.163 175.900 -0.280 0.000 1.093 142 Y CA -0.873 57.188 58.100 -0.066 0.000 1.134 142 Y CB 1.520 39.958 38.460 -0.037 0.000 1.253 142 Y HN 0.676 nan 8.280 nan 0.000 0.478 143 H N -1.070 118.089 119.070 0.149 0.000 2.821 143 H HA 0.275 4.833 4.556 0.003 0.000 0.373 143 H C 0.184 175.548 175.328 0.060 0.000 1.165 143 H CA -0.815 55.272 56.048 0.065 0.000 1.154 143 H CB 1.771 31.531 29.762 -0.003 0.000 1.765 143 H HN 0.673 nan 8.280 nan 0.000 0.549 144 E N 0.894 121.183 120.200 0.149 0.000 2.130 144 E HA -0.148 4.205 4.350 0.004 0.000 0.196 144 E C 0.513 177.154 176.600 0.068 0.000 0.998 144 E CA 1.040 57.485 56.400 0.074 0.000 0.806 144 E CB 0.278 30.006 29.700 0.047 0.000 0.738 144 E HN 0.267 nan 8.360 nan 0.000 0.459 145 R N -0.473 120.073 120.500 0.077 0.000 2.668 145 R HA 0.273 4.615 4.340 0.004 0.000 0.435 145 R C 0.704 177.024 176.300 0.034 0.000 1.059 145 R CA -0.115 56.011 56.100 0.042 0.000 1.073 145 R CB 0.154 30.464 30.300 0.016 0.000 1.401 145 R HN 0.199 nan 8.270 nan 0.000 0.590 146 I N -0.702 119.917 120.570 0.082 0.000 4.701 146 I HA -0.469 3.703 4.170 0.004 0.000 0.046 146 I C 1.391 177.442 176.117 -0.111 0.000 0.626 146 I CA 2.513 63.845 61.300 0.054 0.000 0.723 146 I CB -1.421 36.603 38.000 0.041 0.000 0.675 146 I HN 0.258 nan 8.210 nan 0.000 0.157 147 T N 0.216 114.691 114.554 -0.132 0.000 3.086 147 T HA 0.360 4.712 4.350 0.004 0.000 0.250 147 T C 0.383 174.955 174.700 -0.214 0.000 1.074 147 T CA 0.283 62.256 62.100 -0.211 0.000 0.988 147 T CB -0.021 68.769 68.868 -0.130 0.000 0.988 147 T HN 0.748 nan 8.240 nan 0.000 0.530 148 R N -0.766 119.641 120.500 -0.155 0.000 2.766 148 R HA 0.670 5.012 4.340 0.004 0.000 0.270 148 R C -0.089 176.197 176.300 -0.023 0.000 1.035 148 R CA -0.596 55.440 56.100 -0.106 0.000 0.911 148 R CB 0.453 30.717 30.300 -0.060 0.000 1.243 148 R HN 0.375 nan 8.270 nan 0.000 0.460 149 G N 0.905 109.714 108.800 0.014 0.000 2.710 149 G HA2 -0.194 3.769 3.960 0.004 0.000 0.668 149 G HA3 -0.194 3.769 3.960 0.004 0.000 0.668 149 G C -1.223 173.758 174.900 0.136 0.000 1.320 149 G CA -0.185 44.952 45.100 0.062 0.000 0.860 149 G HN 0.807 nan 8.290 nan 0.000 0.538 150 K N 0.071 120.529 120.400 0.097 0.000 2.401 150 K HA 0.360 4.682 4.320 0.004 0.000 0.278 150 K C 0.937 177.574 176.600 0.061 0.000 1.018 150 K CA -0.262 56.073 56.287 0.080 0.000 0.981 150 K CB 0.392 32.910 32.500 0.030 0.000 0.933 150 K HN 0.686 nan 8.250 nan 0.000 0.477 151 R N 2.022 122.518 120.500 -0.006 0.000 2.390 151 R HA 0.138 4.480 4.340 0.004 0.000 0.291 151 R C -1.132 175.069 176.300 -0.165 0.000 1.070 151 R CA -0.162 55.756 56.100 -0.303 0.000 1.014 151 R CB 0.868 31.032 30.300 -0.226 0.000 1.007 151 R HN 0.543 nan 8.270 nan 0.000 0.466 152 S N 3.332 118.934 115.700 -0.163 0.000 2.756 152 S HA 0.206 4.678 4.470 0.004 0.000 0.303 152 S C -1.574 173.028 174.600 0.003 0.000 1.135 152 S CA -0.915 57.266 58.200 -0.031 0.000 1.066 152 S CB 1.418 64.639 63.200 0.036 0.000 1.008 152 S HN 0.567 nan 8.310 nan 0.000 0.482 153 D N 2.617 123.004 120.400 -0.022 0.000 2.210 153 D HA 0.546 5.188 4.640 0.004 0.000 0.249 153 D C 0.019 176.340 176.300 0.034 0.000 1.078 153 D CA -0.133 53.862 54.000 -0.009 0.000 0.875 153 D CB 1.564 42.339 40.800 -0.041 0.000 1.175 153 D HN 0.385 nan 8.370 nan 0.000 0.440 154 V N -0.808 119.149 119.914 0.072 0.000 3.114 154 V HA 0.667 4.789 4.120 0.004 0.000 0.308 154 V C -0.727 175.438 176.094 0.118 0.000 1.168 154 V CA -0.918 61.457 62.300 0.125 0.000 1.015 154 V CB 1.894 33.856 31.823 0.232 0.000 1.050 154 V HN 0.185 nan 8.190 nan 0.000 0.433 155 V N 2.131 122.142 119.914 0.161 0.000 2.483 155 V HA 0.559 4.681 4.120 0.004 0.000 0.295 155 V C -0.046 176.220 176.094 0.287 0.000 1.035 155 V CA -0.256 62.172 62.300 0.213 0.000 0.896 155 V CB 1.462 33.418 31.823 0.222 0.000 0.986 155 V HN 1.048 nan 8.190 nan 0.000 0.447 156 E N 2.928 123.367 120.200 0.399 0.000 2.195 156 E HA 0.582 4.934 4.350 0.004 0.000 0.271 156 E C -1.412 175.510 176.600 0.536 0.000 0.923 156 E CA -0.741 55.966 56.400 0.512 0.000 0.790 156 E CB 2.623 32.810 29.700 0.812 0.000 1.155 156 E HN 0.408 nan 8.360 nan 0.000 0.402 157 V N 2.701 122.801 119.914 0.310 0.000 2.394 157 V HA 0.322 4.444 4.120 0.004 0.000 0.282 157 V C -0.960 175.205 176.094 0.118 0.000 1.031 157 V CA -0.656 61.829 62.300 0.308 0.000 0.881 157 V CB 0.245 32.165 31.823 0.161 0.000 0.982 157 V HN 0.598 nan 8.190 nan 0.000 0.451 158 W N 1.809 123.150 121.300 0.068 0.000 2.761 158 W HA 0.477 5.137 4.660 0.001 0.000 0.340 158 W C -0.130 176.392 176.519 0.004 0.000 1.072 158 W CA -0.890 56.480 57.345 0.042 0.000 1.215 158 W CB 1.229 30.751 29.460 0.103 0.000 1.420 158 W HN 0.569 nan 8.180 nan 0.000 0.519 159 D N 1.046 121.561 120.400 0.192 0.000 2.390 159 D HA 0.342 4.984 4.640 0.004 0.000 0.249 159 D C 1.047 177.454 176.300 0.178 0.000 1.144 159 D CA 0.436 54.514 54.000 0.130 0.000 0.880 159 D CB 1.569 42.418 40.800 0.080 0.000 1.182 159 D HN 0.430 nan 8.370 nan 0.000 0.451 160 A N 3.529 126.428 122.820 0.132 0.000 2.014 160 A HA -0.109 4.213 4.320 0.004 0.000 0.218 160 A C 1.577 179.277 177.584 0.193 0.000 1.163 160 A CA 1.078 53.219 52.037 0.174 0.000 0.652 160 A CB -0.084 19.036 19.000 0.200 0.000 0.808 160 A HN 0.646 nan 8.150 nan 0.000 0.449 161 D N -0.641 119.843 120.400 0.139 0.000 2.262 161 D HA 0.008 4.650 4.640 0.004 0.000 0.212 161 D C 1.559 177.922 176.300 0.104 0.000 0.964 161 D CA 0.752 54.816 54.000 0.106 0.000 0.875 161 D CB -0.041 40.800 40.800 0.069 0.000 0.996 161 D HN 0.165 nan 8.370 nan 0.000 0.497 162 K N 0.467 120.935 120.400 0.113 0.000 2.379 162 K HA 0.183 4.506 4.320 0.004 0.000 0.194 162 K C 0.683 177.386 176.600 0.172 0.000 1.031 162 K CA -0.151 56.205 56.287 0.116 0.000 1.037 162 K CB 0.601 33.151 32.500 0.084 0.000 0.824 162 K HN 0.162 nan 8.250 nan 0.000 0.516 163 L N 2.414 123.774 121.223 0.227 0.000 3.660 163 L HA -0.218 4.124 4.340 0.004 0.000 0.440 163 L C -0.254 176.937 176.870 0.535 0.000 1.262 163 L CA 0.782 55.827 54.840 0.342 0.000 0.837 163 L CB -2.308 39.882 42.059 0.218 0.000 1.689 163 L HN 0.222 nan 8.230 nan 0.000 0.890 164 T N -3.146 111.660 114.554 0.421 0.000 2.885 164 T HA 0.584 4.936 4.350 0.004 0.000 0.285 164 T C -0.438 174.126 174.700 -0.226 0.000 1.019 164 T CA -0.784 61.425 62.100 0.182 0.000 1.010 164 T CB 2.310 71.214 68.868 0.060 0.000 1.022 164 T HN 0.150 nan 8.240 nan 0.000 0.466 165 F N 1.637 120.973 119.950 -1.024 0.000 2.484 165 F HA 0.341 4.871 4.527 0.004 0.000 0.360 165 F C 1.005 176.460 175.800 -0.574 0.000 1.101 165 F CA -0.186 56.979 58.000 -1.392 0.000 1.251 165 F CB 0.697 38.962 39.000 -1.226 0.000 1.132 165 F HN 0.844 nan 8.300 nan 0.000 0.570 166 E N 2.921 122.308 120.200 -1.356 0.000 2.357 166 E HA 0.123 4.476 4.350 0.004 0.000 0.202 166 E C -0.475 175.461 176.600 -1.106 0.000 0.855 166 E CA -0.155 55.692 56.400 -0.922 0.000 1.048 166 E CB 0.612 30.050 29.700 -0.436 0.000 1.037 166 E HN 0.483 nan 8.360 nan 0.000 0.499 167 K N 1.159 120.856 120.400 -1.171 0.000 2.543 167 K HA 0.205 4.528 4.320 0.004 0.000 0.255 167 K C -1.833 174.668 176.600 -0.165 0.000 0.934 167 K CA -0.433 55.543 56.287 -0.520 0.000 0.810 167 K CB 2.364 34.733 32.500 -0.219 0.000 1.315 167 K HN -0.103 nan 8.250 nan 0.000 0.433 168 E N 4.775 125.082 120.200 0.179 0.000 2.166 168 E HA 0.363 4.715 4.350 0.004 0.000 0.275 168 E C -1.105 175.586 176.600 0.151 0.000 0.941 168 E CA -0.696 55.875 56.400 0.286 0.000 0.784 168 E CB 0.995 30.883 29.700 0.313 0.000 1.115 168 E HN 0.483 nan 8.360 nan 0.000 0.399 169 I N 3.400 124.059 120.570 0.148 0.000 2.382 169 I HA 0.185 4.357 4.170 0.004 0.000 0.286 169 I C -0.283 175.901 176.117 0.111 0.000 1.002 169 I CA -0.694 60.673 61.300 0.112 0.000 1.135 169 I CB 1.932 39.995 38.000 0.105 0.000 1.288 169 I HN 0.408 nan 8.210 nan 0.000 0.448 170 S N 7.093 122.842 115.700 0.080 0.000 2.531 170 S HA 0.479 4.951 4.470 0.004 0.000 0.279 170 S C -0.096 174.502 174.600 -0.003 0.000 1.305 170 S CA -0.403 57.821 58.200 0.040 0.000 1.058 170 S CB 0.450 63.661 63.200 0.019 0.000 0.899 170 S HN 0.330 nan 8.310 nan 0.000 0.493 171 L N 4.166 125.350 121.223 -0.065 0.000 2.322 171 L HA 0.571 4.913 4.340 0.004 0.000 0.269 171 L C -2.075 174.620 176.870 -0.293 0.000 1.012 171 L CA -2.597 52.101 54.840 -0.237 0.000 0.815 171 L CB 1.090 43.075 42.059 -0.122 0.000 1.295 171 L HN 0.373 nan 8.230 nan 0.000 0.438 172 P HA 0.123 nan 4.420 nan 0.000 0.272 172 P C -2.536 174.669 177.300 -0.157 0.000 1.223 172 P CA -1.429 61.505 63.100 -0.276 0.000 0.784 172 P CB -0.042 31.473 31.700 -0.310 0.000 0.923 173 P HA 0.099 nan 4.420 nan 0.000 0.225 173 P C 0.066 177.354 177.300 -0.019 0.000 1.768 173 P CA 0.219 63.289 63.100 -0.051 0.000 0.943 173 P CB -0.602 31.076 31.700 -0.038 0.000 1.936 174 K N -0.020 120.368 120.400 -0.019 0.000 2.625 174 K HA 0.165 4.488 4.320 0.004 0.000 0.190 174 K C 0.239 176.857 176.600 0.031 0.000 1.174 174 K CA -0.730 55.569 56.287 0.020 0.000 1.103 174 K CB 0.057 32.574 32.500 0.028 0.000 0.900 174 K HN -0.049 nan 8.250 nan 0.000 0.540 175 R N 0.655 121.157 120.500 0.003 0.000 2.679 175 R HA 0.174 4.517 4.340 0.004 0.000 0.268 175 R C 0.063 176.366 176.300 0.005 0.000 1.044 175 R CA -0.501 55.592 56.100 -0.011 0.000 1.105 175 R CB 0.378 30.646 30.300 -0.055 0.000 0.989 175 R HN 0.031 nan 8.270 nan 0.000 0.447 176 V N 3.262 123.165 119.914 -0.018 0.000 2.557 176 V HA -0.006 4.116 4.120 0.004 0.000 0.301 176 V C -0.352 175.756 176.094 0.022 0.000 1.026 176 V CA 0.549 62.882 62.300 0.056 0.000 1.137 176 V CB 0.268 32.121 31.823 0.050 0.000 0.917 176 V HN 0.849 nan 8.190 nan 0.000 0.484 177 Q N 5.397 125.283 119.800 0.145 0.000 2.347 177 Q HA 0.722 5.065 4.340 0.004 0.000 0.262 177 Q C 0.105 176.249 176.000 0.241 0.000 0.980 177 Q CA 0.108 56.023 55.803 0.186 0.000 0.867 177 Q CB 1.820 30.718 28.738 0.266 0.000 1.242 177 Q HN 1.081 nan 8.270 nan 0.000 0.453 178 G N 1.307 110.277 108.800 0.284 0.000 2.322 178 G HA2 0.246 4.208 3.960 0.004 0.000 0.295 178 G HA3 0.246 4.208 3.960 0.004 0.000 0.295 178 G C -1.266 173.827 174.900 0.322 0.000 1.369 178 G CA -1.061 44.231 45.100 0.320 0.000 0.821 178 G HN 0.425 nan 8.290 nan 0.000 0.536 179 L N 0.460 121.836 121.223 0.256 0.000 2.482 179 L HA 0.188 4.531 4.340 0.004 0.000 0.273 179 L C 0.547 177.472 176.870 0.092 0.000 1.228 179 L CA -0.536 54.345 54.840 0.068 0.000 0.827 179 L CB 0.327 42.357 42.059 -0.048 0.000 1.099 179 L HN 0.450 nan 8.230 nan 0.000 0.494 180 N N 1.510 120.106 118.700 -0.174 0.000 3.303 180 N HA 0.103 4.845 4.740 0.004 0.000 0.304 180 N C -0.841 174.646 175.510 -0.038 0.000 1.302 180 N CA 0.028 52.960 53.050 -0.197 0.000 1.213 180 N CB -0.091 38.197 38.487 -0.332 0.000 1.481 180 N HN 0.351 nan 8.380 nan 0.000 0.546 181 Y N 0.537 120.948 120.300 0.185 0.000 2.411 181 Y HA -0.036 4.516 4.550 0.004 0.000 0.333 181 Y C 1.750 177.760 175.900 0.184 0.000 1.186 181 Y CA -0.260 57.966 58.100 0.211 0.000 1.381 181 Y CB 0.774 39.392 38.460 0.265 0.000 1.273 181 Y HN 0.190 nan 8.280 nan 0.000 0.546 182 D N 2.466 123.049 120.400 0.305 0.000 2.133 182 D HA -0.164 4.478 4.640 0.004 0.000 0.195 182 D C 2.117 178.533 176.300 0.193 0.000 0.997 182 D CA 1.729 55.858 54.000 0.215 0.000 0.840 182 D CB -0.426 40.475 40.800 0.168 0.000 0.947 182 D HN 0.891 nan 8.370 nan 0.000 0.452 183 G N -0.126 108.785 108.800 0.185 0.000 2.776 183 G HA2 -0.067 3.895 3.960 0.004 0.000 0.209 183 G HA3 -0.067 3.895 3.960 0.004 0.000 0.209 183 G C 1.421 176.309 174.900 -0.021 0.000 1.145 183 G CA -0.036 45.107 45.100 0.071 0.000 0.791 183 G HN 0.267 nan 8.290 nan 0.000 0.530 184 L N -1.309 119.952 121.223 0.064 0.000 2.446 184 L HA 0.366 4.709 4.340 0.004 0.000 0.219 184 L C 0.149 177.070 176.870 0.085 0.000 1.116 184 L CA 0.123 54.944 54.840 -0.032 0.000 0.844 184 L CB 0.255 42.343 42.059 0.049 0.000 0.970 184 L HN 0.173 nan 8.230 nan 0.000 0.457 185 F N 1.049 120.984 119.950 -0.026 0.000 3.164 185 F HA 0.457 4.986 4.527 0.004 0.000 0.375 185 F C -0.392 175.410 175.800 0.004 0.000 1.257 185 F CA -0.801 57.189 58.000 -0.015 0.000 1.171 185 F CB 0.393 39.433 39.000 0.067 0.000 1.588 185 F HN -0.239 nan 8.300 nan 0.000 0.604 186 R N 2.815 123.168 120.500 -0.246 0.000 3.045 186 R HA 0.630 4.972 4.340 0.004 0.000 0.245 186 R C -1.099 175.030 176.300 -0.285 0.000 1.333 186 R CA -0.823 55.137 56.100 -0.234 0.000 1.036 186 R CB 1.942 32.155 30.300 -0.146 0.000 1.340 186 R HN 0.712 nan 8.270 nan 0.000 0.488 187 Q N -0.887 118.810 119.800 -0.170 0.000 2.482 187 Q HA 0.398 4.740 4.340 0.004 0.000 0.286 187 Q C -0.946 175.033 176.000 -0.035 0.000 1.007 187 Q CA -0.924 54.813 55.803 -0.110 0.000 0.801 187 Q CB 1.591 30.295 28.738 -0.057 0.000 1.455 187 Q HN 0.610 nan 8.270 nan 0.000 0.398 188 T N -1.064 113.510 114.554 0.034 0.000 2.856 188 T HA 0.083 4.436 4.350 0.004 0.000 0.306 188 T C 0.987 175.728 174.700 0.068 0.000 1.062 188 T CA 0.436 62.592 62.100 0.094 0.000 1.083 188 T CB 0.741 69.724 68.868 0.192 0.000 0.984 188 T HN 0.621 nan 8.240 nan 0.000 0.542 189 T N 1.551 116.149 114.554 0.073 0.000 2.737 189 T HA -0.152 4.200 4.350 0.004 0.000 0.269 189 T C 1.583 176.314 174.700 0.052 0.000 1.040 189 T CA 1.836 63.971 62.100 0.058 0.000 1.142 189 T CB -0.583 68.324 68.868 0.065 0.000 0.861 189 T HN 0.949 nan 8.240 nan 0.000 0.456 190 D N 0.530 120.968 120.400 0.064 0.000 2.363 190 D HA 0.131 4.773 4.640 0.004 0.000 0.226 190 D C 1.567 177.882 176.300 0.025 0.000 1.020 190 D CA 0.852 54.881 54.000 0.048 0.000 0.892 190 D CB -0.859 39.978 40.800 0.062 0.000 0.900 190 D HN 0.474 nan 8.370 nan 0.000 0.531 191 G N 0.674 109.490 108.800 0.027 0.000 2.189 191 G HA2 -0.403 3.559 3.960 0.004 0.000 0.267 191 G HA3 -0.403 3.559 3.960 0.004 0.000 0.267 191 G C 1.092 175.955 174.900 -0.061 0.000 0.975 191 G CA 0.616 45.722 45.100 0.011 0.000 0.644 191 G HN 0.484 nan 8.290 nan 0.000 0.537 192 K N -1.141 119.178 120.400 -0.135 0.000 2.305 192 K HA 0.288 4.610 4.320 0.004 0.000 0.199 192 K C 0.063 176.154 176.600 -0.848 0.000 1.047 192 K CA 0.557 56.572 56.287 -0.454 0.000 0.976 192 K CB 0.234 32.431 32.500 -0.505 0.000 0.765 192 K HN 0.404 nan 8.250 nan 0.000 0.474 193 F N 0.445 120.361 119.950 -0.057 0.000 2.547 193 F HA 0.392 4.922 4.527 0.004 0.000 0.316 193 F C -0.031 175.678 175.800 -0.151 0.000 1.121 193 F CA -1.087 56.854 58.000 -0.098 0.000 0.911 193 F CB 1.279 40.238 39.000 -0.068 0.000 1.179 193 F HN -0.274 nan 8.300 nan 0.000 0.443 194 I N 3.571 124.101 120.570 -0.067 0.000 2.428 194 I HA 0.385 4.557 4.170 0.004 0.000 0.289 194 I C -0.741 175.302 176.117 -0.123 0.000 1.019 194 I CA -0.628 60.565 61.300 -0.178 0.000 1.351 194 I CB 1.146 38.983 38.000 -0.272 0.000 1.412 194 I HN 0.228 nan 8.210 nan 0.000 0.513 195 V N 7.453 127.241 119.914 -0.210 0.000 2.443 195 V HA 0.459 4.581 4.120 0.004 0.000 0.293 195 V C -0.418 175.546 176.094 -0.217 0.000 1.021 195 V CA -0.602 61.517 62.300 -0.302 0.000 0.848 195 V CB 1.437 32.900 31.823 -0.600 0.000 0.998 195 V HN 0.530 nan 8.190 nan 0.000 0.424 196 L N 2.380 123.536 121.223 -0.111 0.000 2.371 196 L HA 0.897 5.240 4.340 0.004 0.000 0.262 196 L C -0.650 176.177 176.870 -0.072 0.000 1.006 196 L CA -0.959 53.889 54.840 0.014 0.000 0.818 196 L CB 1.892 44.073 42.059 0.203 0.000 1.354 196 L HN 0.473 nan 8.230 nan 0.000 0.415 197 Q N 1.783 121.501 119.800 -0.136 0.000 2.267 197 Q HA 0.483 4.825 4.340 0.004 0.000 0.255 197 Q C -1.200 174.738 176.000 -0.104 0.000 0.923 197 Q CA 0.166 55.833 55.803 -0.228 0.000 0.925 197 Q CB 0.952 29.355 28.738 -0.557 0.000 1.195 197 Q HN 0.742 nan 8.270 nan 0.000 0.417 198 N N 1.849 120.544 118.700 -0.008 0.000 2.430 198 N HA 0.783 5.526 4.740 0.004 0.000 0.298 198 N C -1.542 174.077 175.510 0.181 0.000 1.130 198 N CA -0.390 52.707 53.050 0.079 0.000 0.894 198 N CB 1.954 40.502 38.487 0.101 0.000 1.209 198 N HN 0.623 nan 8.380 nan 0.000 0.503 199 A N -0.031 122.904 122.820 0.192 0.000 2.429 199 A HA 0.446 4.768 4.320 0.004 0.000 0.289 199 A C 0.118 177.783 177.584 0.135 0.000 1.043 199 A CA -0.591 51.579 52.037 0.223 0.000 0.722 199 A CB 0.615 19.806 19.000 0.318 0.000 1.243 199 A HN 0.617 nan 8.150 nan 0.000 0.415 200 S N 1.697 117.460 115.700 0.104 0.000 2.603 200 S HA 0.212 4.684 4.470 0.004 0.000 0.232 200 S C -0.606 174.027 174.600 0.055 0.000 1.016 200 S CA 0.415 58.658 58.200 0.072 0.000 0.976 200 S CB -0.356 62.879 63.200 0.058 0.000 0.921 200 S HN 0.616 nan 8.310 nan 0.000 0.516 201 P HA 0.430 nan 4.420 nan 0.000 0.255 201 P C 0.432 177.770 177.300 0.064 0.000 1.248 201 P CA 0.052 63.186 63.100 0.056 0.000 0.807 201 P CB -0.196 31.519 31.700 0.025 0.000 1.150 202 A N 1.377 124.233 122.820 0.061 0.000 2.540 202 A HA 0.336 4.659 4.320 0.004 0.000 0.239 202 A C 0.741 178.393 177.584 0.114 0.000 1.061 202 A CA 0.372 52.451 52.037 0.070 0.000 0.758 202 A CB -0.305 18.729 19.000 0.056 0.000 0.991 202 A HN 0.404 nan 8.150 nan 0.000 0.502 203 T N 0.096 114.733 114.554 0.139 0.000 2.907 203 T HA 0.728 5.080 4.350 0.004 0.000 0.284 203 T C -0.049 174.742 174.700 0.151 0.000 1.004 203 T CA 0.128 62.353 62.100 0.208 0.000 1.063 203 T CB 1.122 70.193 68.868 0.337 0.000 0.992 203 T HN 1.834 nan 8.240 nan 0.000 0.483 204 S N 1.665 117.449 115.700 0.139 0.000 2.615 204 S HA 0.668 5.140 4.470 0.004 0.000 0.269 204 S C -1.280 173.369 174.600 0.081 0.000 1.161 204 S CA -1.157 57.107 58.200 0.106 0.000 0.817 204 S CB 0.796 64.058 63.200 0.104 0.000 1.131 204 S HN 0.806 nan 8.310 nan 0.000 0.467 205 I N 1.315 121.927 120.570 0.070 0.000 2.378 205 I HA 0.592 4.764 4.170 0.004 0.000 0.291 205 I C 0.682 176.811 176.117 0.019 0.000 0.992 205 I CA -0.608 60.705 61.300 0.022 0.000 1.154 205 I CB 1.739 39.760 38.000 0.034 0.000 1.315 205 I HN 0.927 nan 8.210 nan 0.000 0.448 206 G N 7.002 115.812 108.800 0.016 0.000 2.371 206 G HA2 0.657 4.619 3.960 0.004 0.000 0.326 206 G HA3 0.657 4.619 3.960 0.004 0.000 0.326 206 G C -0.653 174.120 174.900 -0.210 0.000 1.127 206 G CA -0.376 44.696 45.100 -0.047 0.000 0.885 206 G HN 0.345 nan 8.290 nan 0.000 0.477 207 I N 1.836 122.139 120.570 -0.445 0.000 2.406 207 I HA 0.321 4.494 4.170 0.004 0.000 0.290 207 I C -0.383 175.569 176.117 -0.274 0.000 0.999 207 I CA -0.966 60.169 61.300 -0.275 0.000 1.124 207 I CB 1.391 39.252 38.000 -0.232 0.000 1.289 207 I HN 0.040 nan 8.210 nan 0.000 0.441 208 V N 4.991 124.876 119.914 -0.049 0.000 2.417 208 V HA 0.260 4.382 4.120 0.004 0.000 0.291 208 V C -0.044 176.118 176.094 0.113 0.000 1.024 208 V CA -0.645 61.672 62.300 0.030 0.000 0.861 208 V CB 2.091 33.939 31.823 0.043 0.000 0.985 208 V HN 0.645 nan 8.190 nan 0.000 0.436 209 D N 4.092 124.567 120.400 0.124 0.000 2.336 209 D HA 0.166 4.808 4.640 0.004 0.000 0.249 209 D C 0.905 177.130 176.300 -0.124 0.000 1.213 209 D CA 0.018 54.028 54.000 0.016 0.000 0.870 209 D CB 1.932 42.814 40.800 0.137 0.000 1.076 209 D HN 0.246 nan 8.370 nan 0.000 0.483 210 V N 4.660 124.420 119.914 -0.258 0.000 2.295 210 V HA -0.233 3.889 4.120 0.004 0.000 0.246 210 V C 2.484 178.498 176.094 -0.133 0.000 1.049 210 V CA 2.105 64.278 62.300 -0.210 0.000 1.024 210 V CB -0.741 30.936 31.823 -0.244 0.000 0.648 210 V HN 0.704 nan 8.190 nan 0.000 0.447 211 A N -0.163 122.563 122.820 -0.156 0.000 1.883 211 A HA -0.245 4.077 4.320 0.004 0.000 0.217 211 A C 2.273 179.821 177.584 -0.059 0.000 1.186 211 A CA 2.047 54.026 52.037 -0.096 0.000 0.624 211 A CB -0.429 18.508 19.000 -0.107 0.000 0.822 211 A HN 0.551 nan 8.150 nan 0.000 0.444 212 K N -1.673 118.697 120.400 -0.050 0.000 2.296 212 K HA 0.151 4.473 4.320 0.004 0.000 0.200 212 K C 1.007 177.604 176.600 -0.004 0.000 1.048 212 K CA 0.490 56.769 56.287 -0.013 0.000 0.966 212 K CB -0.170 32.338 32.500 0.014 0.000 0.754 212 K HN 0.711 nan 8.250 nan 0.000 0.466 213 G N 2.698 111.490 108.800 -0.014 0.000 2.246 213 G HA2 -0.196 3.766 3.960 0.004 0.000 0.273 213 G HA3 -0.196 3.766 3.960 0.004 0.000 0.273 213 G C -0.894 174.029 174.900 0.039 0.000 1.055 213 G CA 0.279 45.381 45.100 0.003 0.000 0.851 213 G HN 0.256 nan 8.290 nan 0.000 0.500 214 D N -1.453 118.981 120.400 0.056 0.000 2.732 214 D HA 0.386 5.029 4.640 0.004 0.000 0.229 214 D C -0.487 175.899 176.300 0.144 0.000 1.152 214 D CA -0.640 53.419 54.000 0.099 0.000 0.854 214 D CB 1.130 41.980 40.800 0.083 0.000 1.590 214 D HN 0.121 nan 8.370 nan 0.000 0.468 215 Y N 1.664 121.989 120.300 0.041 0.000 2.480 215 Y HA 0.219 4.771 4.550 0.004 0.000 0.341 215 Y C 1.188 177.115 175.900 0.046 0.000 1.031 215 Y CA 0.247 58.374 58.100 0.045 0.000 1.295 215 Y CB 0.602 39.084 38.460 0.037 0.000 1.162 215 Y HN 0.191 nan 8.280 nan 0.000 0.523 216 V N 1.213 121.047 119.914 -0.134 0.000 3.612 216 V HA 0.403 4.525 4.120 0.004 0.000 0.268 216 V C -0.369 175.643 176.094 -0.136 0.000 1.365 216 V CA 0.456 62.718 62.300 -0.062 0.000 1.044 216 V CB 0.527 32.352 31.823 0.003 0.000 0.820 216 V HN 0.622 nan 8.190 nan 0.000 0.444 217 E N -0.007 119.997 120.200 -0.327 0.000 2.363 217 E HA 0.460 4.812 4.350 0.004 0.000 0.281 217 E C -2.137 174.291 176.600 -0.286 0.000 0.953 217 E CA -0.334 55.932 56.400 -0.222 0.000 0.778 217 E CB 2.036 31.628 29.700 -0.180 0.000 1.220 217 E HN 0.206 nan 8.360 nan 0.000 0.431 218 D N 3.397 123.756 120.400 -0.068 0.000 2.505 218 D HA 0.281 4.923 4.640 0.004 0.000 0.250 218 D C -0.982 175.338 176.300 0.034 0.000 1.164 218 D CA -0.432 53.590 54.000 0.036 0.000 0.870 218 D CB 1.677 42.584 40.800 0.179 0.000 1.160 218 D HN 0.257 nan 8.370 nan 0.000 0.549 219 V N 4.492 124.428 119.914 0.038 0.000 2.276 219 V HA 0.057 4.180 4.120 0.004 0.000 0.249 219 V C 1.923 178.051 176.094 0.057 0.000 1.160 219 V CA -0.007 62.321 62.300 0.046 0.000 1.042 219 V CB 0.045 31.918 31.823 0.084 0.000 1.224 219 V HN 0.653 nan 8.190 nan 0.000 0.496 220 T N 0.593 115.175 114.554 0.046 0.000 3.035 220 T HA -0.081 4.271 4.350 0.004 0.000 0.268 220 T C 1.898 176.620 174.700 0.037 0.000 1.109 220 T CA 0.955 63.084 62.100 0.047 0.000 1.119 220 T CB 0.017 68.909 68.868 0.040 0.000 0.900 220 T HN 0.621 nan 8.240 nan 0.000 0.503 221 A N 1.573 124.409 122.820 0.026 0.000 2.076 221 A HA 0.329 4.652 4.320 0.004 0.000 0.220 221 A C 2.467 180.068 177.584 0.027 0.000 1.160 221 A CA 1.365 53.411 52.037 0.015 0.000 0.653 221 A CB -1.017 17.980 19.000 -0.005 0.000 0.801 221 A HN 0.776 nan 8.150 nan 0.000 0.455 222 A N -0.732 122.118 122.820 0.050 0.000 2.302 222 A HA 0.605 4.927 4.320 0.004 0.000 0.219 222 A C 1.128 178.762 177.584 0.083 0.000 1.243 222 A CA 0.483 52.563 52.037 0.071 0.000 0.856 222 A CB -0.929 18.131 19.000 0.099 0.000 0.893 222 A HN 0.975 nan 8.150 nan 0.000 0.491 223 A N -0.783 122.078 122.820 0.068 0.000 2.546 223 A HA 0.432 4.755 4.320 0.004 0.000 0.243 223 A C 1.644 179.267 177.584 0.065 0.000 1.063 223 A CA 0.666 52.746 52.037 0.071 0.000 0.757 223 A CB -0.583 18.447 19.000 0.050 0.000 0.991 223 A HN 1.952 nan 8.150 nan 0.000 0.503 224 G N 0.691 109.538 108.800 0.079 0.000 2.179 224 G HA2 -0.263 3.699 3.960 0.004 0.000 0.260 224 G HA3 -0.263 3.699 3.960 0.004 0.000 0.260 224 G C 0.378 175.329 174.900 0.085 0.000 0.977 224 G CA 0.367 45.502 45.100 0.058 0.000 0.641 224 G HN 1.171 nan 8.290 nan 0.000 0.533 225 c N -0.655 118.027 118.600 0.137 0.000 2.423 225 c HA 0.913 5.485 4.570 0.004 0.000 0.378 225 c C 0.221 174.517 174.090 0.344 0.000 1.244 225 c CA -0.818 55.617 56.329 0.175 0.000 1.978 225 c CB 1.437 44.021 42.510 0.123 0.000 2.252 225 c HN 0.514 nan 8.230 nan 0.000 0.526 226 W N 1.068 122.381 121.300 0.021 0.000 3.624 226 W HA 0.471 5.133 4.660 0.003 0.000 0.312 226 W C -0.556 175.981 176.519 0.030 0.000 1.203 226 W CA 0.217 57.574 57.345 0.019 0.000 1.225 226 W CB 1.632 31.089 29.460 -0.005 0.000 1.321 226 W HN 1.221 nan 8.180 nan 0.000 0.506 227 S N 1.916 117.323 115.700 -0.489 0.000 3.656 227 S HA -0.162 4.310 4.470 0.004 0.000 0.764 227 S C -1.912 172.610 174.600 -0.129 0.000 1.134 227 S CA -0.298 57.672 58.200 -0.383 0.000 1.138 227 S CB -1.073 61.992 63.200 -0.225 0.000 0.596 227 S HN 0.902 nan 8.310 nan 0.000 0.459 228 V N 2.203 122.056 119.914 -0.101 0.000 2.444 228 V HA 0.658 4.780 4.120 0.004 0.000 0.294 228 V C -0.138 175.969 176.094 0.021 0.000 1.022 228 V CA -0.483 61.781 62.300 -0.060 0.000 0.850 228 V CB 1.280 32.958 31.823 -0.241 0.000 0.992 228 V HN 0.779 nan 8.190 nan 0.000 0.426 229 I N 7.484 128.115 120.570 0.102 0.000 2.405 229 I HA 0.406 4.578 4.170 0.004 0.000 0.280 229 I C -2.467 173.686 176.117 0.061 0.000 1.027 229 I CA -1.799 59.561 61.300 0.100 0.000 1.161 229 I CB 1.684 39.783 38.000 0.165 0.000 1.300 229 I HN 0.422 nan 8.210 nan 0.000 0.463 230 P HA 0.113 nan 4.420 nan 0.000 0.271 230 P C -0.973 176.286 177.300 -0.068 0.000 1.218 230 P CA -0.383 62.738 63.100 0.036 0.000 0.780 230 P CB 0.451 32.170 31.700 0.033 0.000 0.901 231 Q N 3.951 123.664 119.800 -0.144 0.000 2.349 231 Q HA 0.162 4.504 4.340 0.004 0.000 0.254 231 Q C -1.683 174.360 176.000 0.072 0.000 0.980 231 Q CA -1.544 54.105 55.803 -0.256 0.000 0.924 231 Q CB 0.669 29.151 28.738 -0.427 0.000 1.209 231 Q HN 0.349 nan 8.270 nan 0.000 0.445 232 P HA -0.115 nan 4.420 nan 0.000 0.234 232 P C 0.352 177.743 177.300 0.151 0.000 1.167 232 P CA 0.869 64.063 63.100 0.156 0.000 0.763 232 P CB 0.242 32.032 31.700 0.151 0.000 0.835 233 N N -1.036 117.793 118.700 0.214 0.000 2.280 233 N HA 0.029 4.771 4.740 0.004 0.000 0.192 233 N C 0.293 175.876 175.510 0.120 0.000 1.109 233 N CA 0.117 53.259 53.050 0.155 0.000 0.855 233 N CB 0.134 38.720 38.487 0.166 0.000 0.974 233 N HN 0.064 nan 8.380 nan 0.000 0.482 234 R N -0.028 120.536 120.500 0.107 0.000 2.771 234 R HA 0.356 4.698 4.340 0.004 0.000 0.274 234 R C -1.918 174.420 176.300 0.064 0.000 0.987 234 R CA -1.629 54.514 56.100 0.071 0.000 0.908 234 R CB 2.215 32.546 30.300 0.052 0.000 1.213 234 R HN -0.093 nan 8.270 nan 0.000 0.468 235 P HA -0.048 nan 4.420 nan 0.000 0.220 235 P C -0.037 177.321 177.300 0.096 0.000 1.152 235 P CA 1.121 64.264 63.100 0.072 0.000 0.812 235 P CB 0.482 32.224 31.700 0.069 0.000 0.792 236 R N -0.822 119.729 120.500 0.084 0.000 2.579 236 R HA 0.366 4.708 4.340 0.004 0.000 0.386 236 R C -0.496 175.844 176.300 0.067 0.000 1.065 236 R CA -0.041 56.125 56.100 0.109 0.000 1.143 236 R CB 0.830 31.188 30.300 0.097 0.000 1.357 236 R HN -0.032 nan 8.270 nan 0.000 0.644 237 S N 0.975 116.706 115.700 0.052 0.000 2.536 237 S HA 0.771 5.243 4.470 0.004 0.000 0.298 237 S C -0.860 173.757 174.600 0.029 0.000 1.083 237 S CA -0.667 57.500 58.200 -0.055 0.000 0.995 237 S CB 1.415 64.554 63.200 -0.101 0.000 1.058 237 S HN 0.325 nan 8.310 nan 0.000 0.488 238 F N -0.658 119.218 119.950 -0.124 0.000 2.686 238 F HA 0.798 5.328 4.527 0.004 0.000 0.311 238 F C -1.307 174.415 175.800 -0.131 0.000 1.128 238 F CA -1.355 56.561 58.000 -0.139 0.000 0.946 238 F CB 1.026 39.971 39.000 -0.093 0.000 1.336 238 F HN 0.388 nan 8.300 nan 0.000 0.457 239 M N 1.279 120.935 119.600 0.093 0.000 2.662 239 M HA 0.674 5.156 4.480 0.004 0.000 0.310 239 M C -0.828 175.576 176.300 0.173 0.000 1.204 239 M CA -0.784 54.539 55.300 0.039 0.000 0.891 239 M CB 2.565 35.160 32.600 -0.009 0.000 1.732 239 M HN 0.848 nan 8.290 nan 0.000 0.467 240 T N 0.888 115.511 114.554 0.115 0.000 2.903 240 T HA 0.712 5.064 4.350 0.004 0.000 0.299 240 T C -1.448 173.295 174.700 0.073 0.000 1.093 240 T CA -0.627 61.540 62.100 0.113 0.000 1.002 240 T CB 1.136 70.083 68.868 0.132 0.000 1.127 240 T HN 0.540 nan 8.240 nan 0.000 0.488 241 I N 3.104 123.720 120.570 0.076 0.000 2.325 241 I HA 0.388 4.560 4.170 0.004 0.000 0.291 241 I C 0.259 176.431 176.117 0.093 0.000 1.019 241 I CA -0.587 60.749 61.300 0.061 0.000 1.302 241 I CB 0.764 38.784 38.000 0.033 0.000 1.401 241 I HN 0.579 nan 8.210 nan 0.000 0.485 242 c N 3.509 122.138 118.600 0.049 0.000 2.407 242 c HA 0.416 4.989 4.570 0.004 0.000 0.366 242 c C 1.879 175.951 174.090 -0.029 0.000 1.213 242 c CA -0.479 55.863 56.329 0.022 0.000 2.011 242 c CB 1.290 43.799 42.510 -0.003 0.000 2.306 242 c HN 0.987 nan 8.230 nan 0.000 0.527 243 G N 0.585 109.363 108.800 -0.037 0.000 2.559 243 G HA2 -0.146 3.816 3.960 0.004 0.000 0.216 243 G HA3 -0.146 3.816 3.960 0.004 0.000 0.216 243 G C 0.913 175.726 174.900 -0.145 0.000 1.126 243 G CA 1.105 46.159 45.100 -0.077 0.000 0.778 243 G HN 0.926 nan 8.290 nan 0.000 0.543 244 D N -0.525 119.782 120.400 -0.155 0.000 2.340 244 D HA 0.149 4.791 4.640 0.004 0.000 0.220 244 D C 1.686 177.783 176.300 -0.338 0.000 1.039 244 D CA 0.611 54.493 54.000 -0.197 0.000 0.866 244 D CB -0.504 40.215 40.800 -0.134 0.000 0.913 244 D HN 0.415 nan 8.370 nan 0.000 0.523 245 G N -0.607 107.897 108.800 -0.493 0.000 2.143 245 G HA2 -0.140 3.822 3.960 0.004 0.000 0.249 245 G HA3 -0.140 3.822 3.960 0.004 0.000 0.249 245 G C 0.539 175.111 174.900 -0.546 0.000 0.981 245 G CA 0.155 44.636 45.100 -1.032 0.000 0.665 245 G HN 0.827 nan 8.290 nan 0.000 0.528 246 G N -1.172 107.484 108.800 -0.241 0.000 2.887 246 G HA2 0.778 4.741 3.960 0.004 0.000 0.277 246 G HA3 0.778 4.741 3.960 0.004 0.000 0.277 246 G C -0.498 174.384 174.900 -0.030 0.000 1.346 246 G CA -1.123 43.920 45.100 -0.096 0.000 1.058 246 G HN 0.657 nan 8.290 nan 0.000 0.535 247 L N -0.157 121.064 121.223 -0.003 0.000 2.346 247 L HA 0.497 4.839 4.340 0.004 0.000 0.276 247 L C -0.925 175.944 176.870 -0.002 0.000 1.006 247 L CA -0.870 53.977 54.840 0.012 0.000 0.817 247 L CB 2.103 44.186 42.059 0.041 0.000 1.272 247 L HN 0.345 nan 8.230 nan 0.000 0.421 248 L N 2.130 123.350 121.223 -0.006 0.000 2.272 248 L HA 0.513 4.856 4.340 0.004 0.000 0.289 248 L C -0.224 176.601 176.870 -0.076 0.000 1.032 248 L CA 0.438 55.258 54.840 -0.033 0.000 0.810 248 L CB 1.582 43.629 42.059 -0.020 0.000 1.205 248 L HN 0.496 nan 8.230 nan 0.000 0.422 249 T N 6.477 120.961 114.554 -0.117 0.000 2.795 249 T HA 0.581 4.933 4.350 0.004 0.000 0.282 249 T C -0.290 174.227 174.700 -0.305 0.000 0.980 249 T CA -0.242 61.734 62.100 -0.207 0.000 1.012 249 T CB 0.770 69.550 68.868 -0.147 0.000 0.936 249 T HN 0.321 nan 8.240 nan 0.000 0.457 250 I N 4.072 124.297 120.570 -0.576 0.000 2.406 250 I HA 0.364 4.537 4.170 0.004 0.000 0.290 250 I C -0.304 175.443 176.117 -0.615 0.000 0.999 250 I CA -0.906 60.002 61.300 -0.653 0.000 1.124 250 I CB 1.739 39.135 38.000 -1.007 0.000 1.289 250 I HN 0.542 nan 8.210 nan 0.000 0.441 251 N N 7.509 126.006 118.700 -0.338 0.000 2.446 251 N HA 0.481 5.224 4.740 0.004 0.000 0.265 251 N C -0.586 174.817 175.510 -0.178 0.000 0.975 251 N CA -0.483 52.434 53.050 -0.222 0.000 0.928 251 N CB 2.466 40.870 38.487 -0.139 0.000 1.160 251 N HN 0.433 nan 8.380 nan 0.000 0.495 252 L N 0.836 121.970 121.223 -0.150 0.000 2.375 252 L HA 0.481 4.824 4.340 0.004 0.000 0.271 252 L C 1.547 178.325 176.870 -0.153 0.000 1.107 252 L CA -0.734 54.000 54.840 -0.177 0.000 0.806 252 L CB 0.833 42.733 42.059 -0.265 0.000 1.146 252 L HN 0.436 nan 8.230 nan 0.000 0.447 253 G N 0.632 109.336 108.800 -0.161 0.000 2.621 253 G HA2 0.145 4.107 3.960 0.004 0.000 0.271 253 G HA3 0.145 4.107 3.960 0.004 0.000 0.271 253 G C 0.402 175.247 174.900 -0.092 0.000 1.236 253 G CA -0.392 44.649 45.100 -0.098 0.000 0.958 253 G HN 0.817 nan 8.290 nan 0.000 0.512 254 E N -0.269 119.939 120.200 0.013 0.000 2.478 254 E HA -0.084 4.269 4.350 0.004 0.000 0.198 254 E C 1.096 177.817 176.600 0.202 0.000 1.046 254 E CA 0.881 57.360 56.400 0.132 0.000 0.870 254 E CB 0.214 29.976 29.700 0.104 0.000 0.818 254 E HN 0.611 nan 8.360 nan 0.000 0.527 255 D N -0.894 119.542 120.400 0.060 0.000 2.339 255 D HA 0.034 4.676 4.640 0.004 0.000 0.217 255 D C 1.369 177.631 176.300 -0.064 0.000 1.050 255 D CA 0.647 54.690 54.000 0.073 0.000 0.856 255 D CB 0.187 40.998 40.800 0.019 0.000 0.922 255 D HN 0.143 nan 8.370 nan 0.000 0.518 256 G N 0.208 108.685 108.800 -0.539 0.000 2.179 256 G HA2 -0.306 3.656 3.960 0.004 0.000 0.260 256 G HA3 -0.306 3.656 3.960 0.004 0.000 0.260 256 G C 0.234 174.860 174.900 -0.457 0.000 0.977 256 G CA 0.256 44.742 45.100 -1.022 0.000 0.641 256 G HN 0.444 nan 8.290 nan 0.000 0.533 257 K N 0.292 120.537 120.400 -0.260 0.000 2.118 257 K HA 0.521 4.844 4.320 0.004 0.000 0.264 257 K C 0.746 177.254 176.600 -0.153 0.000 1.000 257 K CA -0.695 55.495 56.287 -0.160 0.000 0.929 257 K CB 1.890 34.333 32.500 -0.095 0.000 1.021 257 K HN 0.024 nan 8.250 nan 0.000 0.463 258 V N 2.524 122.370 119.914 -0.113 0.000 2.557 258 V HA -0.086 4.036 4.120 0.004 0.000 0.301 258 V C 1.084 177.120 176.094 -0.096 0.000 1.026 258 V CA 0.658 62.893 62.300 -0.108 0.000 1.137 258 V CB 0.600 32.372 31.823 -0.085 0.000 0.917 258 V HN 1.003 nan 8.190 nan 0.000 0.484 259 A N 4.305 127.063 122.820 -0.103 0.000 2.014 259 A HA 0.436 4.758 4.320 0.004 0.000 0.210 259 A C 0.929 178.470 177.584 -0.072 0.000 1.188 259 A CA 0.822 52.812 52.037 -0.079 0.000 0.731 259 A CB 0.202 19.157 19.000 -0.075 0.000 0.858 259 A HN 1.065 nan 8.150 nan 0.000 0.464 260 S N -1.390 114.257 115.700 -0.090 0.000 2.615 260 S HA 0.566 5.038 4.470 0.004 0.000 0.268 260 S C -1.182 173.352 174.600 -0.109 0.000 1.146 260 S CA -0.383 57.768 58.200 -0.082 0.000 0.818 260 S CB 0.885 64.046 63.200 -0.065 0.000 1.111 260 S HN 0.863 nan 8.310 nan 0.000 0.465 261 Q N -0.302 119.442 119.800 -0.093 0.000 2.534 261 Q HA 0.822 5.164 4.340 0.004 0.000 0.290 261 Q C -1.464 174.490 176.000 -0.078 0.000 0.991 261 Q CA -0.969 54.769 55.803 -0.109 0.000 0.783 261 Q CB 1.892 30.569 28.738 -0.102 0.000 1.470 261 Q HN 1.294 nan 8.270 nan 0.000 0.406 262 S N 0.490 116.143 115.700 -0.078 0.000 2.570 262 S HA 0.764 5.237 4.470 0.004 0.000 0.270 262 S C -1.192 173.382 174.600 -0.044 0.000 1.149 262 S CA -1.123 57.048 58.200 -0.050 0.000 0.837 262 S CB 2.028 65.207 63.200 -0.036 0.000 1.124 262 S HN 0.589 nan 8.310 nan 0.000 0.465 263 R N 1.603 122.086 120.500 -0.028 0.000 2.534 263 R HA 0.618 4.960 4.340 0.004 0.000 0.301 263 R C 0.112 176.406 176.300 -0.010 0.000 0.961 263 R CA -0.490 55.597 56.100 -0.022 0.000 0.871 263 R CB 1.772 32.057 30.300 -0.025 0.000 1.170 263 R HN 1.000 nan 8.270 nan 0.000 0.446 264 S N 1.712 117.412 115.700 -0.001 0.000 2.624 264 S HA 0.323 4.796 4.470 0.004 0.000 0.263 264 S C 0.249 174.849 174.600 0.000 0.000 1.287 264 S CA -0.591 57.617 58.200 0.014 0.000 0.990 264 S CB 1.207 64.430 63.200 0.037 0.000 0.950 264 S HN 0.372 nan 8.310 nan 0.000 0.561 265 K N 0.424 120.830 120.400 0.010 0.000 2.187 265 K HA 0.087 4.409 4.320 0.004 0.000 0.247 265 K C 0.420 177.011 176.600 -0.015 0.000 1.019 265 K CA -0.289 55.998 56.287 -0.001 0.000 0.893 265 K CB 0.157 32.666 32.500 0.015 0.000 1.025 265 K HN 0.677 nan 8.250 nan 0.000 0.500 266 Q N 1.781 121.556 119.800 -0.042 0.000 2.274 266 Q HA -0.073 4.269 4.340 0.004 0.000 0.280 266 Q C 0.498 176.475 176.000 -0.038 0.000 1.047 266 Q CA 0.196 55.944 55.803 -0.091 0.000 0.907 266 Q CB 0.687 29.351 28.738 -0.123 0.000 1.171 266 Q HN 0.603 nan 8.270 nan 0.000 0.381 267 M N 5.046 124.618 119.600 -0.047 0.000 2.412 267 M HA 0.161 4.644 4.480 0.004 0.000 0.263 267 M C -0.598 175.728 176.300 0.043 0.000 1.122 267 M CA 0.705 56.057 55.300 0.086 0.000 1.179 267 M CB 0.550 33.244 32.600 0.157 0.000 1.335 267 M HN 0.610 nan 8.290 nan 0.000 0.465 268 F N -1.569 118.190 119.950 -0.317 0.000 2.613 268 F HA 0.611 5.141 4.527 0.004 0.000 0.314 268 F C -0.610 175.037 175.800 -0.255 0.000 1.075 268 F CA -1.335 56.361 58.000 -0.506 0.000 0.945 268 F CB 1.029 39.436 39.000 -0.990 0.000 1.310 268 F HN -0.239 nan 8.300 nan 0.000 0.467 269 S N 1.811 117.421 115.700 -0.151 0.000 2.422 269 S HA 0.270 4.743 4.470 0.004 0.000 0.283 269 S C 0.823 175.347 174.600 -0.127 0.000 1.163 269 S CA -0.554 57.541 58.200 -0.175 0.000 1.054 269 S CB 0.686 63.867 63.200 -0.032 0.000 0.967 269 S HN 0.645 nan 8.310 nan 0.000 0.499 270 V N 6.438 126.159 119.914 -0.321 0.000 2.282 270 V HA -0.146 3.976 4.120 0.004 0.000 0.249 270 V C 2.418 178.465 176.094 -0.079 0.000 1.057 270 V CA 1.646 63.854 62.300 -0.155 0.000 1.032 270 V CB -0.463 31.224 31.823 -0.226 0.000 0.645 270 V HN 0.713 nan 8.190 nan 0.000 0.447 271 K N -0.350 119.997 120.400 -0.088 0.000 2.076 271 K HA -0.054 4.268 4.320 0.004 0.000 0.204 271 K C 1.730 178.318 176.600 -0.020 0.000 1.051 271 K CA 1.216 57.465 56.287 -0.065 0.000 0.949 271 K CB -0.421 32.043 32.500 -0.060 0.000 0.726 271 K HN 0.464 nan 8.250 nan 0.000 0.443 272 D N 0.010 120.416 120.400 0.010 0.000 2.327 272 D HA -0.037 4.605 4.640 0.004 0.000 0.205 272 D C -0.138 176.264 176.300 0.169 0.000 0.989 272 D CA 0.687 54.720 54.000 0.054 0.000 0.873 272 D CB 0.364 41.178 40.800 0.024 0.000 0.955 272 D HN 0.051 nan 8.370 nan 0.000 0.515 273 D N 0.063 120.569 120.400 0.176 0.000 2.978 273 D HA 0.126 4.768 4.640 0.004 0.000 0.268 273 D C -2.733 173.617 176.300 0.084 0.000 1.252 273 D CA -1.570 52.592 54.000 0.270 0.000 0.771 273 D CB 1.102 42.108 40.800 0.344 0.000 1.361 273 D HN -0.121 nan 8.370 nan 0.000 0.558 274 P HA 0.149 nan 4.420 nan 0.000 0.268 274 P C 0.399 177.397 177.300 -0.503 0.000 1.204 274 P CA -0.209 62.660 63.100 -0.385 0.000 0.768 274 P CB 0.692 31.892 31.700 -0.833 0.000 0.842 275 I N -0.645 119.483 120.570 -0.737 0.000 2.577 275 I HA 0.427 4.599 4.170 0.004 0.000 0.300 275 I C 0.099 176.062 176.117 -0.256 0.000 0.990 275 I CA -1.082 59.929 61.300 -0.482 0.000 1.283 275 I CB 0.254 37.798 38.000 -0.760 0.000 1.411 275 I HN 0.006 nan 8.210 nan 0.000 0.515 276 F N 3.819 123.780 119.950 0.019 0.000 2.518 276 F HA 0.184 4.713 4.527 0.004 0.000 0.359 276 F C 1.591 177.449 175.800 0.098 0.000 1.118 276 F CA -0.246 57.813 58.000 0.098 0.000 1.287 276 F CB 0.695 39.773 39.000 0.129 0.000 1.132 276 F HN 0.533 nan 8.300 nan 0.000 0.587 277 I N 0.534 121.250 120.570 0.244 0.000 2.676 277 I HA 0.083 4.255 4.170 0.004 0.000 0.259 277 I C 1.107 177.451 176.117 0.378 0.000 1.194 277 I CA 0.276 61.707 61.300 0.219 0.000 1.473 277 I CB -0.673 37.393 38.000 0.110 0.000 1.096 277 I HN 0.446 nan 8.210 nan 0.000 0.443 278 A N 4.231 127.280 122.820 0.382 0.000 2.491 278 A HA 0.397 4.719 4.320 0.004 0.000 0.261 278 A C -2.224 175.486 177.584 0.210 0.000 1.101 278 A CA -1.066 51.157 52.037 0.309 0.000 0.772 278 A CB -0.713 18.459 19.000 0.286 0.000 1.043 278 A HN 0.262 nan 8.150 nan 0.000 0.501 279 P HA 0.381 nan 4.420 nan 0.000 0.282 279 P C -0.616 176.605 177.300 -0.131 0.000 1.249 279 P CA -0.291 62.648 63.100 -0.268 0.000 0.806 279 P CB 1.485 33.069 31.700 -0.194 0.000 0.984 280 A N 3.631 126.347 122.820 -0.172 0.000 2.478 280 A HA 0.386 4.708 4.320 0.004 0.000 0.327 280 A C -0.447 177.161 177.584 0.041 0.000 1.431 280 A CA -0.471 51.562 52.037 -0.006 0.000 1.014 280 A CB -0.735 18.290 19.000 0.041 0.000 1.143 280 A HN 0.509 nan 8.150 nan 0.000 0.532 281 L N 2.593 123.845 121.223 0.048 0.000 2.257 281 L HA 0.483 4.826 4.340 0.004 0.000 0.290 281 L C -0.294 176.635 176.870 0.099 0.000 1.044 281 L CA -0.046 54.839 54.840 0.075 0.000 0.810 281 L CB 0.925 43.035 42.059 0.084 0.000 1.193 281 L HN 0.659 nan 8.230 nan 0.000 0.425 282 D N 2.381 122.838 120.400 0.094 0.000 2.529 282 D HA 0.172 4.815 4.640 0.004 0.000 0.273 282 D C 0.722 177.057 176.300 0.058 0.000 1.197 282 D CA -0.342 53.691 54.000 0.055 0.000 1.070 282 D CB 1.487 42.302 40.800 0.026 0.000 1.134 282 D HN 0.556 nan 8.370 nan 0.000 0.590 283 K N -0.670 119.738 120.400 0.013 0.000 2.148 283 K HA -0.123 4.200 4.320 0.004 0.000 0.204 283 K C 0.418 177.023 176.600 0.009 0.000 1.050 283 K CA 1.584 57.896 56.287 0.042 0.000 0.942 283 K CB 0.201 32.709 32.500 0.012 0.000 0.724 283 K HN 0.399 nan 8.250 nan 0.000 0.446 284 D N -0.752 119.482 120.400 -0.277 0.000 2.556 284 D HA 0.032 4.674 4.640 0.004 0.000 0.237 284 D C -0.544 174.887 176.300 -1.448 0.000 1.296 284 D CA -0.322 53.247 54.000 -0.718 0.000 0.807 284 D CB 0.184 40.786 40.800 -0.330 0.000 1.084 284 D HN 0.256 nan 8.370 nan 0.000 0.510 285 K N -0.957 118.799 120.400 -1.074 0.000 2.579 285 K HA 0.781 5.103 4.320 0.004 0.000 0.284 285 K C -1.867 174.595 176.600 -0.230 0.000 0.990 285 K CA -1.129 54.713 56.287 -0.742 0.000 0.880 285 K CB 1.923 34.162 32.500 -0.436 0.000 1.488 285 K HN -0.041 nan 8.250 nan 0.000 0.425 286 A N 1.740 124.501 122.820 -0.098 0.000 2.393 286 A HA 0.585 4.907 4.320 0.004 0.000 0.306 286 A C -1.366 175.961 177.584 -0.429 0.000 1.050 286 A CA -0.794 51.144 52.037 -0.165 0.000 0.724 286 A CB 0.900 19.901 19.000 0.001 0.000 1.248 286 A HN 0.734 nan 8.150 nan 0.000 0.424 287 H N 0.625 119.546 119.070 -0.247 0.000 2.529 287 H HA 0.661 5.220 4.556 0.004 0.000 0.348 287 H C -1.552 173.501 175.328 -0.459 0.000 1.152 287 H CA -0.153 55.806 56.048 -0.149 0.000 1.202 287 H CB 1.648 31.409 29.762 -0.002 0.000 1.562 287 H HN 0.544 nan 8.280 nan 0.000 0.515 288 F N 0.510 120.581 119.950 0.203 0.000 2.565 288 F HA 0.295 4.824 4.527 0.004 0.000 0.313 288 F C 0.171 176.032 175.800 0.103 0.000 1.091 288 F CA -1.103 56.976 58.000 0.132 0.000 0.915 288 F CB 1.964 41.012 39.000 0.081 0.000 1.208 288 F HN 0.278 nan 8.300 nan 0.000 0.453 289 V N -0.188 119.879 119.914 0.255 0.000 2.850 289 V HA 0.897 5.019 4.120 0.004 0.000 0.315 289 V C -0.210 176.091 176.094 0.345 0.000 1.064 289 V CA -0.625 61.776 62.300 0.169 0.000 0.979 289 V CB 1.418 33.243 31.823 0.004 0.000 1.039 289 V HN 0.843 nan 8.190 nan 0.000 0.452 290 S N 1.994 117.874 115.700 0.300 0.000 2.704 290 S HA 0.498 4.970 4.470 0.004 0.000 0.305 290 S C 0.524 175.330 174.600 0.344 0.000 1.107 290 S CA -0.613 57.764 58.200 0.295 0.000 0.993 290 S CB 1.113 64.481 63.200 0.280 0.000 1.110 290 S HN 0.719 nan 8.310 nan 0.000 0.534 291 Y N -0.365 119.817 120.300 -0.198 0.000 2.315 291 Y HA -0.167 4.385 4.550 0.004 0.000 0.288 291 Y C 1.021 176.671 175.900 -0.416 0.000 1.154 291 Y CA 1.293 59.146 58.100 -0.412 0.000 1.229 291 Y CB -0.232 37.702 38.460 -0.878 0.000 0.980 291 Y HN 0.722 nan 8.280 nan 0.000 0.540 292 Y N -1.222 119.204 120.300 0.209 0.000 2.507 292 Y HA 0.318 4.871 4.550 0.004 0.000 0.254 292 Y C 1.457 177.407 175.900 0.084 0.000 1.171 292 Y CA 0.067 58.238 58.100 0.119 0.000 1.238 292 Y CB 0.860 39.379 38.460 0.100 0.000 1.148 292 Y HN 0.079 nan 8.280 nan 0.000 0.525 293 G N 0.632 109.529 108.800 0.162 0.000 2.132 293 G HA2 -0.253 3.709 3.960 0.004 0.000 0.228 293 G HA3 -0.253 3.709 3.960 0.004 0.000 0.228 293 G C -0.298 174.610 174.900 0.013 0.000 1.000 293 G CA -0.352 44.786 45.100 0.062 0.000 0.693 293 G HN 0.273 nan 8.290 nan 0.000 0.515 294 N N -0.825 117.896 118.700 0.035 0.000 2.458 294 N HA 0.674 5.417 4.740 0.004 0.000 0.271 294 N C -0.048 175.300 175.510 -0.271 0.000 1.210 294 N CA -0.191 52.783 53.050 -0.127 0.000 0.978 294 N CB 1.920 40.372 38.487 -0.058 0.000 1.206 294 N HN 0.158 nan 8.380 nan 0.000 0.536 295 V N 1.444 120.973 119.914 -0.641 0.000 2.588 295 V HA 0.437 4.560 4.120 0.004 0.000 0.304 295 V C -1.167 174.578 176.094 -0.583 0.000 1.042 295 V CA -0.676 61.215 62.300 -0.681 0.000 0.877 295 V CB 0.918 31.837 31.823 -1.507 0.000 0.996 295 V HN 0.504 nan 8.190 nan 0.000 0.425 296 Y N 1.592 121.906 120.300 0.023 0.000 2.562 296 Y HA 0.756 5.309 4.550 0.004 0.000 0.343 296 Y C 0.469 176.548 175.900 0.299 0.000 1.025 296 Y CA -0.606 57.602 58.100 0.180 0.000 1.082 296 Y CB 2.483 41.053 38.460 0.183 0.000 1.264 296 Y HN 0.713 nan 8.280 nan 0.000 0.478 297 S N 0.656 116.616 115.700 0.432 0.000 2.569 297 S HA 0.939 5.411 4.470 0.004 0.000 0.280 297 S C -1.368 173.400 174.600 0.280 0.000 1.111 297 S CA -0.858 57.519 58.200 0.295 0.000 0.887 297 S CB 1.891 65.200 63.200 0.182 0.000 1.095 297 S HN 0.981 nan 8.310 nan 0.000 0.476 298 A N 1.634 124.596 122.820 0.238 0.000 2.340 298 A HA 0.618 4.940 4.320 0.004 0.000 0.297 298 A C -1.014 176.673 177.584 0.172 0.000 1.195 298 A CA -0.542 51.655 52.037 0.267 0.000 0.769 298 A CB 0.800 20.044 19.000 0.407 0.000 1.163 298 A HN 0.830 nan 8.150 nan 0.000 0.472 299 D N 2.937 123.392 120.400 0.092 0.000 2.274 299 D HA 0.421 5.063 4.640 0.004 0.000 0.239 299 D C -0.481 175.841 176.300 0.038 0.000 1.104 299 D CA -0.242 53.724 54.000 -0.058 0.000 0.840 299 D CB 0.567 41.341 40.800 -0.044 0.000 1.100 299 D HN 0.419 nan 8.370 nan 0.000 0.477 300 F N 1.598 121.562 119.950 0.023 0.000 2.855 300 F HA 0.217 4.746 4.527 0.004 0.000 0.317 300 F C 1.621 177.430 175.800 0.015 0.000 1.169 300 F CA -0.689 57.324 58.000 0.021 0.000 1.299 300 F CB -0.369 38.647 39.000 0.026 0.000 0.962 300 F HN 0.170 nan 8.300 nan 0.000 0.506 301 S N -0.389 115.263 115.700 -0.080 0.000 2.399 301 S HA 0.131 4.604 4.470 0.004 0.000 0.231 301 S C 1.217 175.837 174.600 0.034 0.000 1.022 301 S CA 0.622 58.798 58.200 -0.040 0.000 0.983 301 S CB -0.770 62.389 63.200 -0.069 0.000 0.803 301 S HN 0.550 nan 8.310 nan 0.000 0.480 302 G N 0.190 109.022 108.800 0.052 0.000 2.552 302 G HA2 0.455 4.417 3.960 0.004 0.000 0.318 302 G HA3 0.455 4.417 3.960 0.004 0.000 0.318 302 G C -0.301 174.644 174.900 0.076 0.000 1.240 302 G CA -0.349 44.783 45.100 0.054 0.000 1.002 302 G HN 0.073 nan 8.290 nan 0.000 0.493 303 D N -0.258 120.171 120.400 0.049 0.000 2.178 303 D HA -0.024 4.619 4.640 0.004 0.000 0.202 303 D C 0.554 176.876 176.300 0.036 0.000 0.974 303 D CA 0.985 55.007 54.000 0.037 0.000 0.841 303 D CB 0.296 41.106 40.800 0.016 0.000 0.953 303 D HN 0.262 nan 8.370 nan 0.000 0.478 304 E N 0.841 121.065 120.200 0.040 0.000 2.227 304 E HA 0.238 4.590 4.350 0.004 0.000 0.282 304 E C -0.217 176.425 176.600 0.069 0.000 1.015 304 E CA -0.514 55.910 56.400 0.040 0.000 0.823 304 E CB 2.335 32.053 29.700 0.028 0.000 1.081 304 E HN -0.160 nan 8.360 nan 0.000 0.396 305 V N 3.964 123.926 119.914 0.081 0.000 2.508 305 V HA 0.058 4.180 4.120 0.004 0.000 0.281 305 V C 0.530 176.683 176.094 0.098 0.000 1.041 305 V CA -0.036 62.338 62.300 0.124 0.000 1.016 305 V CB 0.274 32.179 31.823 0.137 0.000 0.984 305 V HN 0.423 nan 8.190 nan 0.000 0.478 306 K N 4.116 124.576 120.400 0.101 0.000 2.235 306 K HA 0.664 4.986 4.320 0.004 0.000 0.266 306 K C -0.627 176.040 176.600 0.112 0.000 0.980 306 K CA -0.590 55.749 56.287 0.086 0.000 0.849 306 K CB 2.003 34.541 32.500 0.064 0.000 1.098 306 K HN 0.612 nan 8.250 nan 0.000 0.445 307 V N -1.196 118.789 119.914 0.118 0.000 2.769 307 V HA 0.642 4.764 4.120 0.004 0.000 0.312 307 V C -0.654 175.542 176.094 0.170 0.000 1.058 307 V CA -0.578 61.818 62.300 0.160 0.000 0.952 307 V CB 1.834 33.752 31.823 0.158 0.000 1.019 307 V HN 0.757 nan 8.190 nan 0.000 0.445 308 D N 0.225 120.760 120.400 0.225 0.000 2.643 308 D HA 0.784 5.427 4.640 0.004 0.000 0.283 308 D C -0.228 176.243 176.300 0.285 0.000 1.242 308 D CA 0.964 55.097 54.000 0.221 0.000 0.863 308 D CB 2.089 42.994 40.800 0.175 0.000 1.382 308 D HN 1.582 nan 8.370 nan 0.000 0.444 309 G N 0.549 109.467 108.800 0.197 0.000 2.440 309 G HA2 0.173 4.136 3.960 0.004 0.000 0.684 309 G HA3 0.173 4.136 3.960 0.004 0.000 0.684 309 G C -2.933 171.959 174.900 -0.014 0.000 1.309 309 G CA -0.642 44.454 45.100 -0.007 0.000 0.931 309 G HN 0.460 nan 8.290 nan 0.000 0.612 310 P HA 0.538 nan 4.420 nan 0.000 0.284 310 P C -0.322 176.928 177.300 -0.082 0.000 1.258 310 P CA -0.514 62.261 63.100 -0.543 0.000 0.824 310 P CB 0.773 32.203 31.700 -0.450 0.000 1.038 311 W N 0.455 121.644 121.300 -0.185 0.000 2.706 311 W HA 0.568 5.230 4.660 0.004 0.000 0.346 311 W C -0.948 175.540 176.519 -0.051 0.000 1.071 311 W CA -1.167 56.131 57.345 -0.078 0.000 1.206 311 W CB 0.774 30.208 29.460 -0.043 0.000 1.413 311 W HN 0.261 nan 8.180 nan 0.000 0.542 312 S N 1.622 117.457 115.700 0.225 0.000 2.537 312 S HA 0.274 4.746 4.470 0.004 0.000 0.275 312 S C 1.041 175.755 174.600 0.190 0.000 1.272 312 S CA -0.638 57.625 58.200 0.105 0.000 1.050 312 S CB 0.806 64.085 63.200 0.132 0.000 0.961 312 S HN 0.533 nan 8.310 nan 0.000 0.496 313 L N 4.073 125.314 121.223 0.029 0.000 2.362 313 L HA 0.073 4.416 4.340 0.004 0.000 0.219 313 L C 0.131 177.191 176.870 0.316 0.000 1.134 313 L CA 0.723 55.666 54.840 0.172 0.000 0.807 313 L CB -0.364 41.754 42.059 0.098 0.000 0.927 313 L HN 0.493 nan 8.230 nan 0.000 0.447 314 L N 0.506 121.880 121.223 0.251 0.000 2.309 314 L HA 0.285 4.627 4.340 0.004 0.000 0.282 314 L C -0.106 176.858 176.870 0.157 0.000 1.036 314 L CA -0.818 54.175 54.840 0.255 0.000 0.806 314 L CB 1.159 43.359 42.059 0.234 0.000 1.220 314 L HN 0.125 nan 8.230 nan 0.000 0.429 315 N N 0.147 118.906 118.700 0.099 0.000 2.476 315 N HA 0.142 4.884 4.740 0.004 0.000 0.287 315 N C 0.227 175.780 175.510 0.072 0.000 1.262 315 N CA -0.625 52.457 53.050 0.054 0.000 0.980 315 N CB 0.513 38.994 38.487 -0.010 0.000 1.163 315 N HN 0.388 nan 8.380 nan 0.000 0.592 316 D N -1.056 119.375 120.400 0.052 0.000 2.144 316 D HA -0.108 4.535 4.640 0.004 0.000 0.200 316 D C 1.863 178.210 176.300 0.078 0.000 0.978 316 D CA 2.041 56.078 54.000 0.063 0.000 0.833 316 D CB -0.650 40.176 40.800 0.043 0.000 0.961 316 D HN 0.819 nan 8.370 nan 0.000 0.470 317 E N 1.677 121.914 120.200 0.062 0.000 2.077 317 E HA -0.204 4.149 4.350 0.004 0.000 0.193 317 E C 1.693 178.389 176.600 0.158 0.000 0.989 317 E CA 1.542 57.991 56.400 0.082 0.000 0.800 317 E CB -0.685 29.037 29.700 0.038 0.000 0.746 317 E HN 0.239 nan 8.360 nan 0.000 0.452 318 D N 0.315 120.809 120.400 0.156 0.000 2.117 318 D HA -0.119 4.523 4.640 0.004 0.000 0.197 318 D C 1.964 178.503 176.300 0.398 0.000 0.987 318 D CA 1.513 55.703 54.000 0.317 0.000 0.829 318 D CB -0.254 40.721 40.800 0.291 0.000 0.961 318 D HN 0.467 nan 8.370 nan 0.000 0.460 319 K N 0.695 121.242 120.400 0.246 0.000 2.097 319 K HA -0.042 4.280 4.320 0.004 0.000 0.206 319 K C 2.108 178.806 176.600 0.165 0.000 1.049 319 K CA 1.046 57.449 56.287 0.192 0.000 0.933 319 K CB -0.066 32.514 32.500 0.133 0.000 0.717 319 K HN 0.026 nan 8.250 nan 0.000 0.442 320 A N 1.468 124.383 122.820 0.158 0.000 2.019 320 A HA -0.137 4.186 4.320 0.004 0.000 0.219 320 A C 1.609 179.268 177.584 0.125 0.000 1.164 320 A CA 1.332 53.443 52.037 0.123 0.000 0.644 320 A CB -0.044 19.021 19.000 0.109 0.000 0.805 320 A HN 0.127 nan 8.150 nan 0.000 0.449 321 K N -0.622 119.891 120.400 0.189 0.000 2.373 321 K HA 0.083 4.405 4.320 0.004 0.000 0.202 321 K C -0.437 176.154 176.600 -0.015 0.000 1.025 321 K CA -0.104 56.249 56.287 0.110 0.000 1.115 321 K CB 0.229 32.852 32.500 0.204 0.000 0.858 321 K HN 0.441 nan 8.250 nan 0.000 0.525 322 N N 0.574 119.322 118.700 0.079 0.000 2.735 322 N HA -0.170 4.573 4.740 0.004 0.000 0.248 322 N C -1.073 174.414 175.510 -0.037 0.000 1.083 322 N CA 0.776 53.845 53.050 0.031 0.000 0.703 322 N CB -1.472 37.007 38.487 -0.013 0.000 1.005 322 N HN 0.254 nan 8.380 nan 0.000 0.550 323 W N 0.557 121.863 121.300 0.010 0.000 2.264 323 W HA 0.319 4.981 4.660 0.004 0.000 0.331 323 W C 1.187 177.581 176.519 -0.208 0.000 1.364 323 W CA -0.100 57.185 57.345 -0.100 0.000 1.253 323 W CB 0.580 30.058 29.460 0.030 0.000 1.215 323 W HN 0.057 nan 8.180 nan 0.000 0.561 324 V N 1.687 121.478 119.914 -0.205 0.000 3.188 324 V HA 0.672 4.795 4.120 0.004 0.000 0.305 324 V C -2.829 173.032 176.094 -0.389 0.000 1.232 324 V CA -3.477 58.675 62.300 -0.247 0.000 1.043 324 V CB 1.785 33.487 31.823 -0.202 0.000 1.068 324 V HN 0.224 nan 8.190 nan 0.000 0.439 325 P HA 0.616 nan 4.420 nan 0.000 0.274 325 P C -0.152 177.115 177.300 -0.054 0.000 1.237 325 P CA 0.347 63.315 63.100 -0.221 0.000 0.793 325 P CB 1.021 32.542 31.700 -0.297 0.000 0.977 326 G N -0.639 108.171 108.800 0.016 0.000 2.732 326 G HA2 0.650 4.612 3.960 0.004 0.000 0.296 326 G HA3 0.650 4.612 3.960 0.004 0.000 0.296 326 G C -0.892 174.025 174.900 0.028 0.000 1.448 326 G CA -0.192 44.989 45.100 0.136 0.000 0.911 326 G HN 0.794 nan 8.290 nan 0.000 0.528 327 G N -0.591 108.194 108.800 -0.025 0.000 2.302 327 G HA2 0.349 4.311 3.960 0.004 0.000 0.264 327 G HA3 0.349 4.311 3.960 0.004 0.000 0.264 327 G C -0.557 174.270 174.900 -0.121 0.000 1.335 327 G CA 0.088 45.187 45.100 -0.002 0.000 0.982 327 G HN 0.703 nan 8.290 nan 0.000 0.473 328 Y N 0.074 120.469 120.300 0.160 0.000 3.052 328 Y HA 0.397 4.950 4.550 0.005 0.000 0.176 328 Y C 1.585 177.627 175.900 0.237 0.000 0.916 328 Y CA 0.240 58.426 58.100 0.143 0.000 1.720 328 Y CB 0.244 38.602 38.460 -0.170 0.000 1.299 328 Y HN 0.299 nan 8.280 nan 0.000 0.428 329 N N 2.956 121.842 118.700 0.312 0.000 3.050 329 N HA 0.119 4.861 4.740 0.004 0.000 0.289 329 N C 0.556 176.191 175.510 0.208 0.000 1.209 329 N CA 0.212 53.419 53.050 0.261 0.000 1.154 329 N CB 0.196 38.795 38.487 0.187 0.000 1.444 329 N HN 0.490 nan 8.380 nan 0.000 0.529 330 L N -0.791 120.515 121.223 0.138 0.000 2.585 330 L HA 0.292 4.634 4.340 0.004 0.000 0.226 330 L C 0.356 177.063 176.870 -0.271 0.000 1.113 330 L CA -0.008 54.851 54.840 0.032 0.000 0.876 330 L CB 0.215 42.249 42.059 -0.041 0.000 1.072 330 L HN -0.066 nan 8.230 nan 0.000 0.468 331 V N -2.463 117.358 119.914 -0.156 0.000 3.126 331 V HA 1.051 5.174 4.120 0.004 0.000 0.314 331 V C -0.078 175.975 176.094 -0.069 0.000 1.138 331 V CA 0.056 62.264 62.300 -0.152 0.000 1.034 331 V CB 1.204 32.973 31.823 -0.090 0.000 1.075 331 V HN 0.125 nan 8.190 nan 0.000 0.442 332 G N 0.464 109.262 108.800 -0.004 0.000 2.677 332 G HA2 0.658 4.620 3.960 0.004 0.000 0.291 332 G HA3 0.658 4.620 3.960 0.004 0.000 0.291 332 G C -2.358 172.644 174.900 0.169 0.000 1.435 332 G CA -0.732 44.406 45.100 0.065 0.000 0.826 332 G HN 1.176 nan 8.290 nan 0.000 0.491 333 L N 0.776 122.096 121.223 0.162 0.000 2.385 333 L HA 0.553 4.896 4.340 0.004 0.000 0.273 333 L C -0.487 176.516 176.870 0.221 0.000 0.990 333 L CA -0.846 54.109 54.840 0.192 0.000 0.821 333 L CB 1.935 44.072 42.059 0.131 0.000 1.279 333 L HN 0.725 nan 8.230 nan 0.000 0.412 334 H N 4.939 124.130 119.070 0.202 0.000 2.761 334 H HA 0.300 4.858 4.556 0.004 0.000 0.284 334 H C 0.404 175.780 175.328 0.080 0.000 1.105 334 H CA -0.108 56.024 56.048 0.139 0.000 1.352 334 H CB 0.985 30.883 29.762 0.227 0.000 1.423 334 H HN 0.742 nan 8.280 nan 0.000 0.464 335 R N 3.016 123.373 120.500 -0.237 0.000 2.092 335 R HA -0.071 4.272 4.340 0.004 0.000 0.231 335 R C 2.183 178.380 176.300 -0.172 0.000 1.119 335 R CA 1.199 57.213 56.100 -0.143 0.000 0.970 335 R CB 0.106 30.343 30.300 -0.105 0.000 0.864 335 R HN 0.590 nan 8.270 nan 0.000 0.440 336 A N 0.916 123.522 122.820 -0.357 0.000 1.972 336 A HA -0.155 4.168 4.320 0.004 0.000 0.219 336 A C 2.128 179.706 177.584 -0.010 0.000 1.169 336 A CA 1.909 53.845 52.037 -0.168 0.000 0.635 336 A CB -0.242 18.657 19.000 -0.167 0.000 0.810 336 A HN 0.422 nan 8.150 nan 0.000 0.446 337 S N -3.123 112.644 115.700 0.112 0.000 2.497 337 S HA 0.407 4.880 4.470 0.004 0.000 0.218 337 S C 1.467 176.119 174.600 0.086 0.000 1.023 337 S CA 1.127 59.426 58.200 0.166 0.000 0.913 337 S CB 0.059 63.435 63.200 0.293 0.000 0.800 337 S HN 1.880 nan 8.310 nan 0.000 0.505 338 G N 1.750 110.596 108.800 0.077 0.000 2.159 338 G HA2 -0.266 3.696 3.960 0.004 0.000 0.256 338 G HA3 -0.266 3.696 3.960 0.004 0.000 0.256 338 G C 0.061 174.961 174.900 -0.001 0.000 0.977 338 G CA -0.033 45.083 45.100 0.028 0.000 0.652 338 G HN 0.576 nan 8.290 nan 0.000 0.531 339 R N -0.184 120.344 120.500 0.047 0.000 2.442 339 R HA 0.507 4.849 4.340 0.004 0.000 0.291 339 R C 0.506 176.726 176.300 -0.133 0.000 1.069 339 R CA 0.039 56.077 56.100 -0.103 0.000 1.022 339 R CB 0.708 30.909 30.300 -0.165 0.000 0.976 339 R HN 0.423 nan 8.270 nan 0.000 0.443 340 M N 3.411 122.857 119.600 -0.257 0.000 2.336 340 M HA 0.318 4.800 4.480 0.004 0.000 0.342 340 M C -1.574 174.495 176.300 -0.385 0.000 1.128 340 M CA -0.648 54.542 55.300 -0.183 0.000 1.016 340 M CB 1.054 33.583 32.600 -0.119 0.000 1.665 340 M HN 0.439 nan 8.290 nan 0.000 0.445 341 Y N 3.461 123.711 120.300 -0.083 0.000 2.352 341 Y HA 0.669 5.221 4.550 0.004 0.000 0.339 341 Y C -0.585 175.181 175.900 -0.224 0.000 0.992 341 Y CA -0.712 57.305 58.100 -0.139 0.000 1.100 341 Y CB 1.738 40.090 38.460 -0.182 0.000 1.192 341 Y HN 0.385 nan 8.280 nan 0.000 0.458 342 V N 3.954 123.791 119.914 -0.129 0.000 2.733 342 V HA 0.336 4.458 4.120 0.004 0.000 0.306 342 V C -0.778 175.192 176.094 -0.207 0.000 1.084 342 V CA -1.521 60.641 62.300 -0.230 0.000 0.905 342 V CB 1.709 33.428 31.823 -0.173 0.000 1.010 342 V HN 0.582 nan 8.190 nan 0.000 0.424 343 F N 5.020 124.905 119.950 -0.107 0.000 2.456 343 F HA 0.559 5.088 4.527 0.004 0.000 0.358 343 F C 0.494 176.191 175.800 -0.172 0.000 1.095 343 F CA -0.057 57.887 58.000 -0.094 0.000 1.216 343 F CB 0.896 39.867 39.000 -0.048 0.000 1.125 343 F HN 0.234 nan 8.300 nan 0.000 0.549 344 M N 4.336 123.959 119.600 0.038 0.000 2.572 344 M HA 0.370 4.852 4.480 0.004 0.000 0.299 344 M C -0.596 175.843 176.300 0.232 0.000 1.205 344 M CA -0.645 54.581 55.300 -0.122 0.000 0.876 344 M CB 2.444 34.572 32.600 -0.787 0.000 1.728 344 M HN 0.628 nan 8.290 nan 0.000 0.458 345 H N -0.247 118.890 119.070 0.112 0.000 2.961 345 H HA 0.675 5.233 4.556 0.004 0.000 0.371 345 H C -3.284 171.732 175.328 -0.519 0.000 1.190 345 H CA -1.797 54.194 56.048 -0.095 0.000 1.138 345 H CB 1.842 31.593 29.762 -0.017 0.000 1.816 345 H HN 0.281 nan 8.280 nan 0.000 0.551 346 P HA 0.062 nan 4.420 nan 0.000 0.277 346 P C -0.465 176.595 177.300 -0.401 0.000 1.271 346 P CA -0.078 62.334 63.100 -1.146 0.000 0.795 346 P CB 0.757 31.749 31.700 -1.180 0.000 1.101 347 D N -2.459 117.758 120.400 -0.305 0.000 2.723 347 D HA -0.128 4.514 4.640 0.004 0.000 0.236 347 D C 0.723 176.989 176.300 -0.057 0.000 1.138 347 D CA 1.282 55.215 54.000 -0.113 0.000 0.676 347 D CB -1.970 38.797 40.800 -0.056 0.000 1.069 347 D HN 0.643 nan 8.370 nan 0.000 0.430 348 G N 0.482 109.218 108.800 -0.106 0.000 2.432 348 G HA2 0.362 4.325 3.960 0.004 0.000 0.239 348 G HA3 0.362 4.325 3.960 0.004 0.000 0.239 348 G C 0.480 175.366 174.900 -0.024 0.000 1.291 348 G CA 0.209 45.261 45.100 -0.081 0.000 0.863 348 G HN 0.435 nan 8.290 nan 0.000 0.560 349 K N 0.183 120.564 120.400 -0.033 0.000 2.614 349 K HA 0.466 4.788 4.320 0.004 0.000 0.293 349 K C -0.995 175.610 176.600 0.008 0.000 1.045 349 K CA -1.084 55.213 56.287 0.016 0.000 0.880 349 K CB 0.930 33.433 32.500 0.006 0.000 1.552 349 K HN 0.328 nan 8.250 nan 0.000 0.404 350 E N 0.196 120.432 120.200 0.060 0.000 2.558 350 E HA 0.210 4.562 4.350 0.004 0.000 0.255 350 E C 0.788 177.402 176.600 0.023 0.000 0.968 350 E CA 2.301 58.746 56.400 0.075 0.000 0.939 350 E CB -0.178 29.575 29.700 0.088 0.000 0.921 350 E HN 0.844 nan 8.360 nan 0.000 0.477 351 G N 2.978 111.811 108.800 0.056 0.000 2.179 351 G HA2 -0.280 3.682 3.960 0.004 0.000 0.220 351 G HA3 -0.280 3.682 3.960 0.004 0.000 0.220 351 G C 0.746 175.455 174.900 -0.318 0.000 0.990 351 G CA 0.570 45.647 45.100 -0.038 0.000 0.646 351 G HN 0.904 nan 8.290 nan 0.000 0.517 352 T N -1.500 112.790 114.554 -0.440 0.000 3.145 352 T HA 0.226 4.579 4.350 0.004 0.000 0.255 352 T C 1.776 176.137 174.700 -0.564 0.000 1.039 352 T CA 0.890 62.364 62.100 -1.043 0.000 0.928 352 T CB -0.516 67.662 68.868 -1.151 0.000 1.029 352 T HN 0.736 nan 8.240 nan 0.000 0.554 353 H N 1.137 119.985 119.070 -0.370 0.000 2.546 353 H HA 0.221 4.780 4.556 0.004 0.000 0.277 353 H C 0.881 176.154 175.328 -0.091 0.000 1.004 353 H CA 0.432 56.308 56.048 -0.287 0.000 1.231 353 H CB -0.110 29.065 29.762 -0.978 0.000 1.382 353 H HN 0.411 nan 8.280 nan 0.000 0.580 354 K N 0.346 120.528 120.400 -0.363 0.000 2.455 354 K HA 0.158 4.480 4.320 0.004 0.000 0.206 354 K C -0.628 175.958 176.600 -0.024 0.000 1.027 354 K CA -0.539 55.583 56.287 -0.275 0.000 1.113 354 K CB 0.511 32.745 32.500 -0.444 0.000 0.850 354 K HN -0.067 nan 8.250 nan 0.000 0.503 355 F N 2.446 122.189 119.950 -0.346 0.000 2.506 355 F HA 0.140 4.669 4.527 0.004 0.000 0.351 355 F C -1.751 173.864 175.800 -0.308 0.000 1.136 355 F CA -2.897 54.850 58.000 -0.422 0.000 1.298 355 F CB -0.122 38.364 39.000 -0.858 0.000 1.145 355 F HN -0.083 nan 8.300 nan 0.000 0.593 356 P HA 0.120 nan 4.420 nan 0.000 0.268 356 P C -1.082 176.156 177.300 -0.104 0.000 1.208 356 P CA -0.260 62.749 63.100 -0.152 0.000 0.777 356 P CB 0.422 32.014 31.700 -0.181 0.000 0.875 357 A N 2.298 125.016 122.820 -0.169 0.000 2.454 357 A HA 0.405 4.727 4.320 0.004 0.000 0.260 357 A C 1.440 179.062 177.584 0.064 0.000 1.106 357 A CA 0.377 52.398 52.037 -0.026 0.000 0.780 357 A CB -0.343 18.558 19.000 -0.165 0.000 1.044 357 A HN 0.584 nan 8.150 nan 0.000 0.498 358 A N 2.588 125.522 122.820 0.190 0.000 1.930 358 A HA 0.188 4.510 4.320 0.004 0.000 0.215 358 A C 0.810 178.584 177.584 0.316 0.000 1.176 358 A CA 1.145 53.323 52.037 0.236 0.000 0.632 358 A CB -0.023 19.135 19.000 0.264 0.000 0.819 358 A HN 0.834 nan 8.150 nan 0.000 0.445 359 E N -1.553 118.874 120.200 0.378 0.000 2.408 359 E HA 0.574 4.926 4.350 0.004 0.000 0.275 359 E C -1.602 175.194 176.600 0.328 0.000 0.935 359 E CA -0.697 55.922 56.400 0.364 0.000 0.775 359 E CB 1.981 31.961 29.700 0.466 0.000 1.277 359 E HN 0.251 nan 8.360 nan 0.000 0.455 360 I N 1.627 122.392 120.570 0.325 0.000 2.321 360 I HA 0.311 4.483 4.170 0.004 0.000 0.291 360 I C -0.820 175.519 176.117 0.370 0.000 0.998 360 I CA -0.661 60.810 61.300 0.285 0.000 1.227 360 I CB 0.588 38.695 38.000 0.178 0.000 1.368 360 I HN 0.248 nan 8.210 nan 0.000 0.466 361 W N 5.548 126.824 121.300 -0.039 0.000 2.496 361 W HA 0.529 5.191 4.660 0.004 0.000 0.327 361 W C -0.541 175.874 176.519 -0.173 0.000 1.086 361 W CA -0.990 56.287 57.345 -0.114 0.000 1.222 361 W CB 1.186 30.564 29.460 -0.135 0.000 1.304 361 W HN -0.001 nan 8.180 nan 0.000 0.547 362 V N 5.800 125.701 119.914 -0.023 0.000 2.350 362 V HA 0.384 4.506 4.120 0.004 0.000 0.285 362 V C -0.023 175.950 176.094 -0.202 0.000 1.014 362 V CA -0.884 61.248 62.300 -0.280 0.000 0.831 362 V CB 0.806 32.453 31.823 -0.293 0.000 1.000 362 V HN 0.330 nan 8.190 nan 0.000 0.433 363 M N 3.364 122.847 119.600 -0.195 0.000 2.364 363 M HA 0.456 4.938 4.480 0.004 0.000 0.334 363 M C -0.447 175.791 176.300 -0.104 0.000 1.107 363 M CA -0.689 54.576 55.300 -0.058 0.000 0.988 363 M CB 1.542 34.207 32.600 0.109 0.000 1.673 363 M HN 0.547 nan 8.290 nan 0.000 0.441 364 D N 2.451 122.793 120.400 -0.097 0.000 2.339 364 D HA 0.125 4.767 4.640 0.004 0.000 0.241 364 D C 0.992 177.200 176.300 -0.152 0.000 1.183 364 D CA 0.093 54.020 54.000 -0.121 0.000 0.859 364 D CB 1.139 41.864 40.800 -0.125 0.000 1.067 364 D HN 0.760 nan 8.370 nan 0.000 0.484 365 T N 1.277 115.750 114.554 -0.134 0.000 3.035 365 T HA -0.067 4.285 4.350 0.004 0.000 0.268 365 T C 1.477 176.041 174.700 -0.226 0.000 1.109 365 T CA 0.761 62.761 62.100 -0.166 0.000 1.119 365 T CB 0.171 68.895 68.868 -0.240 0.000 0.900 365 T HN 0.320 nan 8.240 nan 0.000 0.503 366 K N 1.254 121.548 120.400 -0.178 0.000 2.044 366 K HA -0.003 4.319 4.320 0.004 0.000 0.204 366 K C 2.717 179.178 176.600 -0.233 0.000 1.049 366 K CA 1.651 57.841 56.287 -0.162 0.000 0.945 366 K CB -0.285 32.154 32.500 -0.102 0.000 0.724 366 K HN 0.571 nan 8.250 nan 0.000 0.440 367 T N -1.312 113.096 114.554 -0.242 0.000 3.081 367 T HA 0.096 4.448 4.350 0.004 0.000 0.255 367 T C 0.337 174.806 174.700 -0.385 0.000 1.113 367 T CA -0.046 61.903 62.100 -0.251 0.000 1.082 367 T CB -0.147 68.615 68.868 -0.178 0.000 0.939 367 T HN 0.130 nan 8.240 nan 0.000 0.506 368 K N 1.015 121.052 120.400 -0.605 0.000 3.125 368 K HA -0.124 4.198 4.320 0.004 0.000 0.268 368 K C -0.715 175.600 176.600 -0.475 0.000 1.078 368 K CA 0.404 56.011 56.287 -1.132 0.000 0.775 368 K CB -1.202 30.429 32.500 -1.448 0.000 1.253 368 K HN 0.500 nan 8.250 nan 0.000 0.486 369 Q N 0.269 119.930 119.800 -0.231 0.000 2.389 369 Q HA 0.323 4.665 4.340 0.004 0.000 0.277 369 Q C -0.531 175.436 176.000 -0.055 0.000 1.082 369 Q CA -0.877 54.875 55.803 -0.085 0.000 0.810 369 Q CB 2.137 30.806 28.738 -0.115 0.000 1.374 369 Q HN 0.260 nan 8.270 nan 0.000 0.422 370 R N 0.667 121.129 120.500 -0.063 0.000 2.543 370 R HA 0.201 4.543 4.340 0.004 0.000 0.277 370 R C 0.898 177.099 176.300 -0.165 0.000 1.074 370 R CA 0.219 56.239 56.100 -0.132 0.000 1.076 370 R CB 0.534 30.662 30.300 -0.287 0.000 0.993 370 R HN 0.561 nan 8.270 nan 0.000 0.459 371 V N 0.330 120.145 119.914 -0.165 0.000 3.455 371 V HA 0.524 4.646 4.120 0.004 0.000 0.250 371 V C 0.261 176.260 176.094 -0.159 0.000 1.230 371 V CA 0.688 62.899 62.300 -0.150 0.000 1.105 371 V CB 0.196 31.945 31.823 -0.124 0.000 0.850 371 V HN 0.714 nan 8.190 nan 0.000 0.461 372 A N 1.183 123.893 122.820 -0.182 0.000 2.612 372 A HA 0.905 5.228 4.320 0.004 0.000 0.293 372 A C -0.810 176.654 177.584 -0.199 0.000 1.075 372 A CA -0.814 51.126 52.037 -0.162 0.000 0.680 372 A CB 1.549 20.494 19.000 -0.092 0.000 1.279 372 A HN 0.682 nan 8.150 nan 0.000 0.411 373 R N 0.490 120.887 120.500 -0.172 0.000 2.584 373 R HA 0.795 5.137 4.340 0.004 0.000 0.276 373 R C -1.306 174.993 176.300 -0.001 0.000 1.046 373 R CA -0.523 55.505 56.100 -0.121 0.000 0.906 373 R CB 1.177 31.254 30.300 -0.372 0.000 1.215 373 R HN 1.195 nan 8.270 nan 0.000 0.449 374 I N -2.063 118.564 120.570 0.096 0.000 3.074 374 I HA 0.631 4.804 4.170 0.004 0.000 0.310 374 I C -2.812 173.407 176.117 0.170 0.000 1.153 374 I CA -3.345 58.024 61.300 0.114 0.000 0.993 374 I CB 2.587 40.653 38.000 0.109 0.000 1.237 374 I HN 0.334 nan 8.210 nan 0.000 0.443 375 P HA 0.124 nan 4.420 nan 0.000 0.266 375 P C 0.583 178.003 177.300 0.201 0.000 1.195 375 P CA 0.144 63.354 63.100 0.183 0.000 0.768 375 P CB 0.794 32.586 31.700 0.153 0.000 0.838 376 G N 2.828 111.743 108.800 0.192 0.000 2.777 376 G HA2 -0.099 3.864 3.960 0.004 0.000 0.211 376 G HA3 -0.099 3.864 3.960 0.004 0.000 0.211 376 G C 0.392 175.349 174.900 0.096 0.000 1.149 376 G CA -0.245 44.955 45.100 0.168 0.000 0.785 376 G HN 0.528 nan 8.290 nan 0.000 0.536 377 R N 0.067 120.621 120.500 0.089 0.000 3.516 377 R HA -0.161 4.181 4.340 0.004 0.000 0.271 377 R C -0.127 176.158 176.300 -0.025 0.000 1.098 377 R CA 0.549 56.678 56.100 0.048 0.000 0.732 377 R CB -1.961 28.392 30.300 0.088 0.000 1.152 377 R HN 0.329 nan 8.270 nan 0.000 0.455 378 D N -2.697 117.669 120.400 -0.057 0.000 2.911 378 D HA -0.203 4.440 4.640 0.004 0.000 0.227 378 D C 0.322 176.498 176.300 -0.207 0.000 1.164 378 D CA 1.707 55.635 54.000 -0.120 0.000 0.782 378 D CB -1.032 39.709 40.800 -0.099 0.000 1.094 378 D HN 0.689 nan 8.370 nan 0.000 0.425 379 A N -0.399 122.229 122.820 -0.319 0.000 2.386 379 A HA 0.527 4.849 4.320 0.004 0.000 0.248 379 A C 1.386 178.511 177.584 -0.766 0.000 1.082 379 A CA -0.103 51.628 52.037 -0.511 0.000 0.789 379 A CB 0.536 19.192 19.000 -0.575 0.000 1.025 379 A HN 0.250 nan 8.150 nan 0.000 0.490 380 L N 0.331 121.276 121.223 -0.463 0.000 2.653 380 L HA 0.198 4.540 4.340 0.004 0.000 0.230 380 L C 0.518 177.473 176.870 0.141 0.000 1.055 380 L CA 0.442 55.180 54.840 -0.170 0.000 0.880 380 L CB 0.412 42.490 42.059 0.031 0.000 1.195 380 L HN 0.615 nan 8.230 nan 0.000 0.492 381 S N 0.233 116.060 115.700 0.211 0.000 2.569 381 S HA 0.787 5.260 4.470 0.004 0.000 0.280 381 S C -0.653 174.210 174.600 0.438 0.000 1.111 381 S CA -0.636 57.783 58.200 0.366 0.000 0.887 381 S CB 2.493 65.781 63.200 0.147 0.000 1.095 381 S HN 0.164 nan 8.310 nan 0.000 0.476 382 M N 0.072 119.848 119.600 0.294 0.000 2.716 382 M HA 0.861 5.343 4.480 0.004 0.000 0.278 382 M C -0.959 175.395 176.300 0.090 0.000 1.281 382 M CA -0.536 54.863 55.300 0.166 0.000 0.814 382 M CB 2.079 34.677 32.600 -0.004 0.000 1.719 382 M HN 0.510 nan 8.290 nan 0.000 0.457 383 T N 0.547 115.148 114.554 0.080 0.000 2.853 383 T HA 0.694 5.046 4.350 0.004 0.000 0.311 383 T C -1.936 172.869 174.700 0.176 0.000 1.307 383 T CA -0.647 61.524 62.100 0.118 0.000 1.019 383 T CB 1.678 70.627 68.868 0.135 0.000 1.264 383 T HN 0.612 nan 8.240 nan 0.000 0.497 384 I N 2.905 123.575 120.570 0.166 0.000 2.474 384 I HA 0.427 4.599 4.170 0.004 0.000 0.294 384 I C -0.356 175.762 176.117 0.001 0.000 1.005 384 I CA -0.733 60.619 61.300 0.086 0.000 1.113 384 I CB 1.683 39.688 38.000 0.008 0.000 1.289 384 I HN 0.765 nan 8.210 nan 0.000 0.436 385 D N 4.414 124.617 120.400 -0.328 0.000 2.349 385 D HA 0.233 4.875 4.640 0.004 0.000 0.232 385 D C 0.935 177.062 176.300 -0.288 0.000 1.071 385 D CA -0.317 53.311 54.000 -0.621 0.000 0.832 385 D CB 1.330 41.246 40.800 -1.473 0.000 1.086 385 D HN 0.273 nan 8.370 nan 0.000 0.504 386 Q N 2.188 121.883 119.800 -0.175 0.000 2.050 386 Q HA -0.174 4.169 4.340 0.004 0.000 0.202 386 Q C 1.434 177.378 176.000 -0.093 0.000 0.980 386 Q CA 1.498 57.232 55.803 -0.115 0.000 0.840 386 Q CB -0.125 28.545 28.738 -0.113 0.000 0.898 386 Q HN 0.712 nan 8.270 nan 0.000 0.424 387 Q N -0.016 119.720 119.800 -0.107 0.000 2.245 387 Q HA -0.028 4.315 4.340 0.004 0.000 0.201 387 Q C 1.436 177.408 176.000 -0.047 0.000 0.955 387 Q CA 0.647 56.413 55.803 -0.062 0.000 0.870 387 Q CB 0.189 28.898 28.738 -0.049 0.000 0.945 387 Q HN 0.088 nan 8.270 nan 0.000 0.461 388 R N 0.431 120.876 120.500 -0.093 0.000 2.362 388 R HA 0.112 4.454 4.340 0.004 0.000 0.227 388 R C -0.454 175.818 176.300 -0.046 0.000 0.905 388 R CA -0.042 56.023 56.100 -0.058 0.000 1.067 388 R CB 0.305 30.564 30.300 -0.069 0.000 1.078 388 R HN 0.149 nan 8.270 nan 0.000 0.516 389 N N 0.839 119.521 118.700 -0.030 0.000 2.708 389 N HA -0.200 4.542 4.740 0.004 0.000 0.255 389 N C -1.163 174.319 175.510 -0.047 0.000 1.046 389 N CA 0.907 53.975 53.050 0.031 0.000 0.715 389 N CB -1.176 37.349 38.487 0.064 0.000 0.895 389 N HN 0.231 nan 8.380 nan 0.000 0.545 390 L N -0.127 121.026 121.223 -0.117 0.000 2.354 390 L HA 0.657 4.999 4.340 0.004 0.000 0.269 390 L C 0.289 177.143 176.870 -0.026 0.000 1.005 390 L CA -0.622 54.173 54.840 -0.075 0.000 0.819 390 L CB 2.244 44.221 42.059 -0.136 0.000 1.311 390 L HN 0.156 nan 8.230 nan 0.000 0.423 391 M N 3.302 122.932 119.600 0.050 0.000 2.326 391 M HA 0.556 5.039 4.480 0.004 0.000 0.306 391 M C -1.856 174.563 176.300 0.198 0.000 1.054 391 M CA -0.484 54.846 55.300 0.051 0.000 0.922 391 M CB 1.794 34.268 32.600 -0.210 0.000 1.632 391 M HN 0.464 nan 8.290 nan 0.000 0.436 392 L N 3.768 125.092 121.223 0.168 0.000 2.322 392 L HA 0.702 5.045 4.340 0.004 0.000 0.279 392 L C 0.190 177.157 176.870 0.162 0.000 1.036 392 L CA -0.678 54.223 54.840 0.102 0.000 0.807 392 L CB 1.822 43.812 42.059 -0.115 0.000 1.226 392 L HN 0.790 nan 8.230 nan 0.000 0.433 393 T N 0.496 115.188 114.554 0.230 0.000 2.916 393 T HA 0.775 5.127 4.350 0.004 0.000 0.292 393 T C -0.995 173.783 174.700 0.130 0.000 1.055 393 T CA -0.798 61.465 62.100 0.273 0.000 1.009 393 T CB 2.214 71.335 68.868 0.422 0.000 1.118 393 T HN 0.380 nan 8.240 nan 0.000 0.497 394 L N 1.949 123.222 121.223 0.083 0.000 2.505 394 L HA 0.591 4.933 4.340 0.004 0.000 0.266 394 L C -0.618 176.216 176.870 -0.060 0.000 0.954 394 L CA -0.340 54.498 54.840 -0.003 0.000 0.852 394 L CB 2.124 44.179 42.059 -0.007 0.000 1.282 394 L HN 0.883 nan 8.230 nan 0.000 0.403 395 D N 1.932 122.285 120.400 -0.078 0.000 2.363 395 D HA 0.403 5.045 4.640 0.004 0.000 0.214 395 D C 1.083 177.320 176.300 -0.105 0.000 1.093 395 D CA 0.552 54.487 54.000 -0.107 0.000 0.837 395 D CB 0.826 41.569 40.800 -0.095 0.000 0.948 395 D HN 0.936 nan 8.370 nan 0.000 0.507 396 G N -0.742 107.998 108.800 -0.100 0.000 2.339 396 G HA2 -0.170 3.792 3.960 0.004 0.000 0.209 396 G HA3 -0.170 3.792 3.960 0.004 0.000 0.209 396 G C 1.090 175.943 174.900 -0.077 0.000 1.015 396 G CA 0.064 45.099 45.100 -0.109 0.000 0.635 396 G HN 0.756 nan 8.290 nan 0.000 0.499 397 G N -0.290 108.472 108.800 -0.064 0.000 2.599 397 G HA2 0.347 4.310 3.960 0.004 0.000 0.196 397 G HA3 0.347 4.310 3.960 0.004 0.000 0.196 397 G C 0.130 174.997 174.900 -0.054 0.000 1.148 397 G CA 0.572 45.646 45.100 -0.043 0.000 0.809 397 G HN 0.454 nan 8.290 nan 0.000 0.764 398 N N 0.513 119.172 118.700 -0.068 0.000 2.314 398 N HA 0.532 5.274 4.740 0.004 0.000 0.304 398 N C -1.301 174.158 175.510 -0.085 0.000 1.073 398 N CA -0.245 52.755 53.050 -0.084 0.000 0.822 398 N CB 3.019 41.465 38.487 -0.068 0.000 1.280 398 N HN -0.143 nan 8.380 nan 0.000 0.489 399 V N 2.370 122.214 119.914 -0.117 0.000 2.370 399 V HA 0.314 4.436 4.120 0.004 0.000 0.283 399 V C -0.121 175.924 176.094 -0.082 0.000 1.023 399 V CA -0.867 61.373 62.300 -0.099 0.000 0.857 399 V CB 1.103 32.834 31.823 -0.154 0.000 0.985 399 V HN 0.532 nan 8.190 nan 0.000 0.443 400 N N 3.480 122.161 118.700 -0.032 0.000 2.438 400 N HA 0.490 5.232 4.740 0.004 0.000 0.282 400 N C -0.799 174.669 175.510 -0.070 0.000 1.037 400 N CA -0.329 52.672 53.050 -0.081 0.000 0.942 400 N CB 2.477 40.948 38.487 -0.028 0.000 1.136 400 N HN 0.370 nan 8.380 nan 0.000 0.481 401 V N 3.113 122.928 119.914 -0.166 0.000 2.370 401 V HA 0.371 4.494 4.120 0.004 0.000 0.283 401 V C -0.893 175.094 176.094 -0.177 0.000 1.023 401 V CA -0.585 61.678 62.300 -0.062 0.000 0.857 401 V CB 0.106 31.949 31.823 0.033 0.000 0.985 401 V HN 0.502 nan 8.190 nan 0.000 0.443 402 Y N 1.660 121.976 120.300 0.027 0.000 2.409 402 Y HA 0.466 5.018 4.550 0.004 0.000 0.343 402 Y C 0.103 176.000 175.900 -0.004 0.000 0.973 402 Y CA -1.046 57.062 58.100 0.014 0.000 1.064 402 Y CB 1.635 40.093 38.460 -0.004 0.000 1.207 402 Y HN 0.646 nan 8.280 nan 0.000 0.452 403 D N 3.774 124.269 120.400 0.157 0.000 2.317 403 D HA 0.161 4.803 4.640 0.004 0.000 0.252 403 D C 0.160 176.493 176.300 0.055 0.000 1.174 403 D CA -0.138 53.912 54.000 0.083 0.000 0.866 403 D CB 0.653 41.494 40.800 0.068 0.000 1.127 403 D HN 0.601 nan 8.370 nan 0.000 0.467 404 I N 1.002 121.556 120.570 -0.027 0.000 3.762 404 I HA 0.191 4.363 4.170 0.004 0.000 0.333 404 I C 1.054 177.066 176.117 -0.176 0.000 1.566 404 I CA -0.484 60.755 61.300 -0.101 0.000 1.129 404 I CB 0.180 38.037 38.000 -0.239 0.000 1.218 404 I HN 0.194 nan 8.210 nan 0.000 0.456 405 S N 0.144 115.795 115.700 -0.083 0.000 2.447 405 S HA -0.077 4.395 4.470 0.004 0.000 0.233 405 S C 1.008 175.571 174.600 -0.061 0.000 1.006 405 S CA 0.449 58.612 58.200 -0.063 0.000 0.957 405 S CB -0.365 62.835 63.200 -0.001 0.000 0.773 405 S HN 0.756 nan 8.310 nan 0.000 0.507 406 Q N 0.283 120.056 119.800 -0.046 0.000 2.416 406 Q HA 0.529 4.871 4.340 0.004 0.000 0.279 406 Q C -2.854 173.129 176.000 -0.027 0.000 1.101 406 Q CA -2.277 53.509 55.803 -0.029 0.000 0.830 406 Q CB 0.549 29.284 28.738 -0.006 0.000 1.402 406 Q HN -0.022 nan 8.270 nan 0.000 0.445 407 P HA -0.133 nan 4.420 nan 0.000 0.216 407 P C -0.174 177.126 177.300 -0.000 0.000 1.150 407 P CA 1.427 64.511 63.100 -0.027 0.000 0.837 407 P CB 0.291 31.964 31.700 -0.045 0.000 0.786 408 E N 0.473 120.677 120.200 0.008 0.000 2.152 408 E HA 0.163 4.516 4.350 0.004 0.000 0.285 408 E C -2.284 174.354 176.600 0.063 0.000 1.043 408 E CA -2.725 53.693 56.400 0.029 0.000 0.839 408 E CB 0.415 30.128 29.700 0.021 0.000 1.069 408 E HN 0.038 nan 8.360 nan 0.000 0.399 409 P HA 0.040 nan 4.420 nan 0.000 0.268 409 P C -1.236 176.187 177.300 0.205 0.000 1.205 409 P CA -0.068 63.105 63.100 0.121 0.000 0.771 409 P CB 0.532 32.234 31.700 0.003 0.000 0.858 410 K N 3.123 123.659 120.400 0.227 0.000 2.307 410 K HA 0.411 4.733 4.320 0.004 0.000 0.263 410 K C -1.215 175.489 176.600 0.173 0.000 0.973 410 K CA -0.869 55.528 56.287 0.184 0.000 0.846 410 K CB 0.323 32.880 32.500 0.095 0.000 1.100 410 K HN 0.218 nan 8.250 nan 0.000 0.438 411 L N 6.296 127.556 121.223 0.062 0.000 2.418 411 L HA 0.214 4.556 4.340 0.004 0.000 0.274 411 L C -0.066 176.711 176.870 -0.155 0.000 1.135 411 L CA 0.564 55.232 54.840 -0.286 0.000 0.870 411 L CB 0.207 42.100 42.059 -0.276 0.000 1.154 411 L HN 0.905 nan 8.230 nan 0.000 0.462 412 L N 4.876 125.998 121.223 -0.168 0.000 2.286 412 L HA 0.292 4.634 4.340 0.004 0.000 0.203 412 L C 0.725 177.555 176.870 -0.067 0.000 1.068 412 L CA 0.147 54.949 54.840 -0.063 0.000 0.811 412 L CB -0.230 41.830 42.059 0.001 0.000 0.989 412 L HN 0.781 nan 8.230 nan 0.000 0.467 413 R N -1.623 118.813 120.500 -0.108 0.000 2.765 413 R HA 0.407 4.749 4.340 0.004 0.000 0.277 413 R C -1.553 174.680 176.300 -0.112 0.000 1.028 413 R CA -0.709 55.342 56.100 -0.083 0.000 0.860 413 R CB 1.096 31.376 30.300 -0.035 0.000 1.270 413 R HN -0.319 nan 8.270 nan 0.000 0.484 414 T N 1.953 116.454 114.554 -0.089 0.000 2.812 414 T HA 0.482 4.834 4.350 0.004 0.000 0.282 414 T C -0.182 174.468 174.700 -0.084 0.000 0.990 414 T CA -0.633 61.412 62.100 -0.092 0.000 0.960 414 T CB 0.946 69.766 68.868 -0.080 0.000 0.948 414 T HN 0.378 nan 8.240 nan 0.000 0.438 415 I N 3.455 123.956 120.570 -0.115 0.000 2.291 415 I HA 0.231 4.403 4.170 0.004 0.000 0.290 415 I C 0.682 176.703 176.117 -0.159 0.000 1.050 415 I CA -0.520 60.685 61.300 -0.159 0.000 1.245 415 I CB 0.591 38.417 38.000 -0.290 0.000 1.405 415 I HN 0.463 nan 8.210 nan 0.000 0.478 416 E N 4.745 124.884 120.200 -0.102 0.000 2.301 416 E HA 0.279 4.631 4.350 0.004 0.000 0.275 416 E C 0.857 177.415 176.600 -0.069 0.000 1.030 416 E CA -0.091 56.263 56.400 -0.077 0.000 0.852 416 E CB 1.419 31.090 29.700 -0.049 0.000 1.060 416 E HN 0.887 nan 8.360 nan 0.000 0.401 417 G N 2.254 111.022 108.800 -0.053 0.000 2.221 417 G HA2 -0.340 3.622 3.960 0.004 0.000 0.265 417 G HA3 -0.340 3.622 3.960 0.004 0.000 0.265 417 G C 0.860 175.768 174.900 0.013 0.000 1.041 417 G CA 0.394 45.482 45.100 -0.019 0.000 0.807 417 G HN 0.622 nan 8.290 nan 0.000 0.502 418 A N -1.345 121.440 122.820 -0.059 0.000 2.067 418 A HA 0.651 4.973 4.320 0.004 0.000 0.219 418 A C 1.533 179.279 177.584 0.271 0.000 1.158 418 A CA 2.161 54.169 52.037 -0.048 0.000 0.661 418 A CB 0.020 18.808 19.000 -0.353 0.000 0.801 418 A HN 2.389 nan 8.150 nan 0.000 0.452 419 A N -1.864 121.056 122.820 0.165 0.000 2.610 419 A HA 0.604 4.926 4.320 0.004 0.000 0.291 419 A C 0.091 177.732 177.584 0.095 0.000 1.086 419 A CA -0.106 52.049 52.037 0.196 0.000 0.677 419 A CB 0.249 19.303 19.000 0.090 0.000 1.278 419 A HN 0.091 nan 8.150 nan 0.000 0.414 420 E N -0.175 120.078 120.200 0.088 0.000 2.140 420 E HA 0.310 4.662 4.350 0.004 0.000 0.191 420 E C 0.528 177.131 176.600 0.005 0.000 0.973 420 E CA 1.004 57.431 56.400 0.045 0.000 0.829 420 E CB 0.368 30.108 29.700 0.066 0.000 0.781 420 E HN 0.857 nan 8.360 nan 0.000 0.466 421 A N 1.287 124.099 122.820 -0.013 0.000 3.158 421 A HA 0.289 4.611 4.320 0.004 0.000 0.302 421 A C -0.765 176.759 177.584 -0.099 0.000 1.162 421 A CA -0.427 51.575 52.037 -0.058 0.000 0.824 421 A CB 0.984 19.972 19.000 -0.019 0.000 1.322 421 A HN -0.001 nan 8.150 nan 0.000 0.510 422 S N 0.882 116.516 115.700 -0.110 0.000 2.472 422 S HA 0.718 5.191 4.470 0.004 0.000 0.303 422 S C 0.204 174.698 174.600 -0.177 0.000 1.099 422 S CA -0.488 57.632 58.200 -0.132 0.000 1.077 422 S CB 0.760 63.910 63.200 -0.084 0.000 1.031 422 S HN 0.568 nan 8.310 nan 0.000 0.487 423 L N 3.660 124.748 121.223 -0.225 0.000 3.014 423 L HA 0.463 4.805 4.340 0.004 0.000 0.263 423 L C 0.296 177.073 176.870 -0.155 0.000 1.207 423 L CA 0.006 54.690 54.840 -0.260 0.000 1.017 423 L CB 0.341 42.102 42.059 -0.498 0.000 1.360 423 L HN 0.618 nan 8.230 nan 0.000 0.560 424 Q N 0.964 120.699 119.800 -0.107 0.000 2.281 424 Q HA 0.465 4.808 4.340 0.004 0.000 0.263 424 Q C -2.037 173.948 176.000 -0.024 0.000 0.989 424 Q CA -0.157 55.617 55.803 -0.048 0.000 0.852 424 Q CB 3.622 32.328 28.738 -0.053 0.000 1.337 424 Q HN -0.065 nan 8.270 nan 0.000 0.418 425 V N 3.640 123.551 119.914 -0.004 0.000 2.823 425 V HA 0.630 4.752 4.120 0.004 0.000 0.312 425 V C -1.675 174.416 176.094 -0.004 0.000 1.072 425 V CA -0.141 62.149 62.300 -0.017 0.000 0.937 425 V CB 2.391 34.174 31.823 -0.066 0.000 1.013 425 V HN 0.913 nan 8.190 nan 0.000 0.430 426 Q N 4.150 123.961 119.800 0.018 0.000 2.345 426 Q HA 0.508 4.851 4.340 0.004 0.000 0.275 426 Q C -1.674 174.386 176.000 0.102 0.000 1.063 426 Q CA -0.481 55.369 55.803 0.078 0.000 0.819 426 Q CB 3.022 31.828 28.738 0.113 0.000 1.356 426 Q HN 0.699 nan 8.270 nan 0.000 0.418 427 F N 0.491 120.529 119.950 0.147 0.000 2.410 427 F HA 0.145 4.674 4.527 0.004 0.000 0.334 427 F C 0.754 176.717 175.800 0.272 0.000 1.134 427 F CA -0.135 57.981 58.000 0.192 0.000 1.227 427 F CB 0.551 39.606 39.000 0.092 0.000 1.194 427 F HN 0.549 nan 8.300 nan 0.000 0.571 428 H N 3.186 122.573 119.070 0.528 0.000 3.004 428 H HA 0.119 4.677 4.556 0.003 0.000 0.316 428 H C -2.223 173.244 175.328 0.232 0.000 1.014 428 H CA -1.203 55.077 56.048 0.388 0.000 1.454 428 H CB 0.442 30.442 29.762 0.397 0.000 1.472 428 H HN 0.180 nan 8.280 nan 0.000 0.571 429 P HA -0.076 nan 4.420 nan 0.000 0.268 429 P C 0.110 177.538 177.300 0.214 0.000 1.204 429 P CA 0.169 63.357 63.100 0.146 0.000 0.768 429 P CB 0.915 32.633 31.700 0.031 0.000 0.842 430 V N -0.037 119.951 119.914 0.123 0.000 3.502 430 V HA 0.332 4.454 4.120 0.004 0.000 0.288 430 V C 1.549 177.675 176.094 0.053 0.000 1.461 430 V CA 1.132 63.488 62.300 0.095 0.000 1.029 430 V CB -0.193 31.673 31.823 0.072 0.000 0.843 430 V HN 0.519 nan 8.190 nan 0.000 0.438 431 G N 0.501 109.324 108.800 0.039 0.000 2.813 431 G HA2 0.438 4.400 3.960 0.004 0.000 0.209 431 G HA3 0.438 4.400 3.960 0.004 0.000 0.209 431 G C 1.020 175.935 174.900 0.024 0.000 1.150 431 G CA 0.674 45.787 45.100 0.022 0.000 0.785 431 G HN 1.482 nan 8.290 nan 0.000 0.535 432 G N 0.000 108.819 108.800 0.031 0.000 5.446 432 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 432 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 432 G CA 0.000 45.116 45.100 0.027 0.000 0.502 432 G HN 0.000 nan 8.290 nan 0.000 0.925