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 3k26_1_A DATA FIRST_RESID 80 DATA SEQUENCE YSFKCVNSLK EDHNQPLFGV QFNWHSKEGD PLVFATVGSN RVTLYECHSQ DATA SEQUENCE GEIRLLQSYV DADADENFYT CAWTYDSNTS HPLLAVAGSR GIIRIINPIT DATA SEQUENCE MQCIKHYVGH GNAINELKFH PRDPNLLLSV SKDHALRLWN IQTDTLVAIF DATA SEQUENCE GGVEGHRDEV LSADYDLLGE KIMSCGMDHS LKLWRINSKR MMNAIKESYD DATA SEQUENCE YNPNKTNRPF ISQKIHFPDF STRDIHRNYV DCVRWLGDLI LSKSCENAIV DATA SEQUENCE CWKPGKMEDD IDKIKPSESN VTILGRFDYS QCDIWYMRFS MDFWQKMLAL DATA SEQUENCE GNQVGKLYVW DLEVEDPHKA KCTTLTHHKC GAAIRQTSFS RDSSILIAVC DATA SEQUENCE DDASIWRWDR 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 80 Y HA 0.000 nan 4.550 nan 0.000 0.201 80 Y C 0.000 175.905 175.900 0.008 0.000 1.272 80 Y CA 0.000 58.126 58.100 0.044 0.000 1.940 80 Y CB 0.000 38.423 38.460 -0.062 0.000 1.050 81 S N 0.982 116.653 115.700 -0.048 0.000 3.613 81 S HA 0.237 4.713 4.470 0.011 0.000 0.220 81 S C -0.394 174.172 174.600 -0.057 0.000 1.261 81 S CA -0.082 58.082 58.200 -0.060 0.000 1.143 81 S CB -1.885 61.249 63.200 -0.108 0.000 1.315 81 S HN 0.271 nan 8.310 nan 0.000 0.450 82 F N 2.401 122.467 119.950 0.193 0.000 2.429 82 F HA 0.407 4.940 4.527 0.010 0.000 0.348 82 F C 0.866 176.907 175.800 0.403 0.000 1.109 82 F CA -0.396 57.781 58.000 0.295 0.000 1.232 82 F CB 1.030 40.217 39.000 0.312 0.000 1.157 82 F HN 0.327 nan 8.300 nan 0.000 0.564 83 K N 2.020 122.764 120.400 0.574 0.000 2.375 83 K HA 0.605 4.932 4.320 0.011 0.000 0.249 83 K C -1.561 175.102 176.600 0.106 0.000 0.942 83 K CA -0.963 55.575 56.287 0.417 0.000 0.806 83 K CB 1.673 34.294 32.500 0.201 0.000 1.227 83 K HN 0.609 nan 8.250 nan 0.000 0.430 84 C N 3.497 122.516 119.300 -0.469 0.000 2.482 84 C HA 0.296 4.762 4.460 0.011 0.000 0.378 84 C C 1.301 176.065 174.990 -0.376 0.000 1.284 84 C CA -0.186 58.226 59.018 -1.009 0.000 1.826 84 C CB -0.777 26.123 27.740 -1.400 0.000 2.473 84 C HN 0.705 nan 8.230 nan 0.000 0.562 85 V N 3.172 122.918 119.914 -0.280 0.000 3.635 85 V HA 0.442 4.569 4.120 0.011 0.000 0.266 85 V C 0.397 176.405 176.094 -0.143 0.000 1.316 85 V CA 0.492 62.715 62.300 -0.128 0.000 1.060 85 V CB -0.680 31.122 31.823 -0.035 0.000 0.820 85 V HN 0.825 nan 8.190 nan 0.000 0.447 86 N N -0.095 118.470 118.700 -0.225 0.000 3.185 86 N HA 0.567 5.313 4.740 0.011 0.000 0.238 86 N C -1.372 173.891 175.510 -0.411 0.000 1.451 86 N CA 0.571 53.472 53.050 -0.248 0.000 0.888 86 N CB 2.167 40.561 38.487 -0.155 0.000 1.413 86 N HN 0.573 nan 8.380 nan 0.000 0.511 87 S N -0.319 115.068 115.700 -0.522 0.000 2.588 87 S HA 0.875 5.352 4.470 0.011 0.000 0.269 87 S C -1.281 172.960 174.600 -0.599 0.000 1.157 87 S CA -0.711 56.976 58.200 -0.855 0.000 0.824 87 S CB 1.466 63.621 63.200 -1.742 0.000 1.126 87 S HN 0.873 nan 8.310 nan 0.000 0.464 88 L N -1.551 119.322 121.223 -0.583 0.000 2.801 88 L HA 0.883 5.229 4.340 0.011 0.000 0.264 88 L C -1.411 175.267 176.870 -0.319 0.000 1.086 88 L CA -0.964 53.658 54.840 -0.363 0.000 0.920 88 L CB 1.600 43.516 42.059 -0.238 0.000 1.529 88 L HN 0.936 nan 8.230 nan 0.000 0.399 89 K N 0.134 120.416 120.400 -0.198 0.000 2.468 89 K HA 0.479 4.805 4.320 0.011 0.000 0.252 89 K C -1.247 175.276 176.600 -0.128 0.000 0.932 89 K CA -0.478 55.715 56.287 -0.157 0.000 0.794 89 K CB 2.021 34.442 32.500 -0.132 0.000 1.241 89 K HN 0.790 nan 8.250 nan 0.000 0.428 90 E N 1.675 121.777 120.200 -0.163 0.000 2.349 90 E HA -0.018 4.339 4.350 0.011 0.000 0.265 90 E C 0.020 176.411 176.600 -0.347 0.000 1.064 90 E CA -0.081 56.192 56.400 -0.212 0.000 0.886 90 E CB 0.948 30.497 29.700 -0.252 0.000 1.036 90 E HN 0.672 nan 8.360 nan 0.000 0.413 91 D N -0.084 120.189 120.400 -0.212 0.000 2.371 91 D HA -0.165 4.481 4.640 0.011 0.000 0.221 91 D C 1.329 177.563 176.300 -0.110 0.000 0.986 91 D CA 0.914 54.838 54.000 -0.127 0.000 0.899 91 D CB -0.138 40.638 40.800 -0.039 0.000 0.902 91 D HN 0.594 nan 8.370 nan 0.000 0.530 92 H N -0.878 118.198 119.070 0.009 0.000 2.502 92 H HA 0.188 4.750 4.556 0.011 0.000 0.283 92 H C 0.372 175.700 175.328 -0.001 0.000 1.015 92 H CA 0.671 56.721 56.048 0.004 0.000 1.298 92 H CB -0.880 28.887 29.762 0.008 0.000 1.411 92 H HN 0.071 nan 8.280 nan 0.000 0.556 93 N N -0.110 118.504 118.700 -0.144 0.000 2.753 93 N HA -0.204 4.542 4.740 0.011 0.000 0.251 93 N C -0.802 174.770 175.510 0.104 0.000 1.097 93 N CA 0.846 53.879 53.050 -0.027 0.000 0.786 93 N CB -0.500 37.983 38.487 -0.006 0.000 1.137 93 N HN 0.476 nan 8.380 nan 0.000 0.566 94 Q N -0.464 119.545 119.800 0.348 0.000 2.195 94 Q HA 0.492 4.839 4.340 0.011 0.000 0.250 94 Q C -2.394 173.652 176.000 0.076 0.000 0.988 94 Q CA -1.773 54.136 55.803 0.177 0.000 0.911 94 Q CB 0.437 29.239 28.738 0.106 0.000 1.258 94 Q HN -0.029 nan 8.270 nan 0.000 0.475 95 P HA 0.086 nan 4.420 nan 0.000 0.268 95 P C -0.589 176.462 177.300 -0.416 0.000 1.205 95 P CA 0.212 63.068 63.100 -0.405 0.000 0.771 95 P CB 0.401 31.506 31.700 -0.992 0.000 0.858 96 L N 3.967 125.067 121.223 -0.206 0.000 2.261 96 L HA 0.250 4.596 4.340 0.011 0.000 0.289 96 L C 0.804 177.624 176.870 -0.084 0.000 1.059 96 L CA -0.252 54.560 54.840 -0.046 0.000 0.816 96 L CB 0.146 42.260 42.059 0.092 0.000 1.191 96 L HN 0.416 nan 8.230 nan 0.000 0.431 97 F N 1.363 121.435 119.950 0.203 0.000 2.569 97 F HA 0.223 4.756 4.527 0.010 0.000 0.295 97 F C 1.450 177.377 175.800 0.212 0.000 1.115 97 F CA -0.195 57.950 58.000 0.243 0.000 1.450 97 F CB 0.388 39.586 39.000 0.330 0.000 1.107 97 F HN 0.423 nan 8.300 nan 0.000 0.563 98 G N -0.443 108.564 108.800 0.345 0.000 2.667 98 G HA2 0.543 4.509 3.960 0.011 0.000 0.298 98 G HA3 0.543 4.509 3.960 0.011 0.000 0.298 98 G C -2.098 172.915 174.900 0.190 0.000 1.377 98 G CA -0.654 44.592 45.100 0.243 0.000 0.964 98 G HN -0.137 nan 8.290 nan 0.000 0.493 99 V N 1.224 121.226 119.914 0.146 0.000 2.808 99 V HA 0.782 4.908 4.120 0.011 0.000 0.308 99 V C -1.681 174.503 176.094 0.151 0.000 1.099 99 V CA -0.723 61.667 62.300 0.149 0.000 0.920 99 V CB 2.151 34.012 31.823 0.063 0.000 1.014 99 V HN 0.735 nan 8.190 nan 0.000 0.425 100 Q N 5.145 125.087 119.800 0.237 0.000 2.263 100 Q HA 0.423 4.770 4.340 0.011 0.000 0.266 100 Q C -1.209 175.023 176.000 0.388 0.000 1.002 100 Q CA -0.302 55.677 55.803 0.293 0.000 0.790 100 Q CB 2.370 31.346 28.738 0.397 0.000 1.272 100 Q HN 0.713 nan 8.270 nan 0.000 0.435 101 F N 1.832 121.906 119.950 0.207 0.000 2.506 101 F HA 0.038 4.570 4.527 0.009 0.000 0.351 101 F C 1.375 176.978 175.800 -0.328 0.000 1.136 101 F CA 0.144 58.223 58.000 0.132 0.000 1.298 101 F CB 0.493 39.650 39.000 0.262 0.000 1.145 101 F HN 0.400 nan 8.300 nan 0.000 0.593 102 N N 2.906 121.306 118.700 -0.499 0.000 2.415 102 N HA -0.020 4.727 4.740 0.011 0.000 0.250 102 N C -0.058 175.285 175.510 -0.277 0.000 1.127 102 N CA -0.204 52.119 53.050 -1.212 0.000 0.945 102 N CB 0.050 37.449 38.487 -1.813 0.000 1.196 102 N HN 0.420 nan 8.380 nan 0.000 0.499 103 W N 1.832 122.887 121.300 -0.408 0.000 3.180 103 W HA 0.111 4.776 4.660 0.008 0.000 0.254 103 W C 0.423 176.648 176.519 -0.490 0.000 1.318 103 W CA -0.078 57.042 57.345 -0.376 0.000 1.608 103 W CB -0.756 28.543 29.460 -0.270 0.000 1.124 103 W HN 0.748 nan 8.180 nan 0.000 0.694 104 H N -1.139 117.978 119.070 0.078 0.000 2.505 104 H HA 0.109 4.675 4.556 0.017 0.000 0.289 104 H C 1.232 176.534 175.328 -0.045 0.000 1.052 104 H CA -0.018 56.044 56.048 0.023 0.000 1.156 104 H CB 0.107 29.945 29.762 0.126 0.000 1.507 104 H HN -0.216 nan 8.280 nan 0.000 0.548 105 S N 0.847 116.538 115.700 -0.015 0.000 2.572 105 S HA 0.121 4.597 4.470 0.011 0.000 0.279 105 S C 0.204 174.796 174.600 -0.013 0.000 1.341 105 S CA -0.848 57.336 58.200 -0.027 0.000 1.043 105 S CB 1.445 64.617 63.200 -0.048 0.000 0.887 105 S HN 0.258 nan 8.310 nan 0.000 0.516 106 K N 1.215 121.616 120.400 0.001 0.000 2.154 106 K HA 0.188 4.515 4.320 0.011 0.000 0.264 106 K C 0.375 176.966 176.600 -0.014 0.000 1.008 106 K CA -0.529 55.755 56.287 -0.004 0.000 0.937 106 K CB 0.604 33.114 32.500 0.018 0.000 1.002 106 K HN 0.797 nan 8.250 nan 0.000 0.469 107 E N 0.233 120.420 120.200 -0.023 0.000 2.442 107 E HA -0.056 4.300 4.350 0.011 0.000 0.262 107 E C 0.679 177.273 176.600 -0.011 0.000 1.004 107 E CA 0.956 57.341 56.400 -0.025 0.000 0.928 107 E CB 0.191 29.876 29.700 -0.026 0.000 0.937 107 E HN 0.746 nan 8.360 nan 0.000 0.446 108 G N 3.901 112.695 108.800 -0.010 0.000 2.253 108 G HA2 -0.235 3.732 3.960 0.011 0.000 0.251 108 G HA3 -0.235 3.732 3.960 0.011 0.000 0.251 108 G C -0.082 174.823 174.900 0.009 0.000 0.998 108 G CA 0.330 45.430 45.100 0.001 0.000 0.621 108 G HN 0.648 nan 8.290 nan 0.000 0.524 109 D N 1.857 122.262 120.400 0.007 0.000 2.294 109 D HA 0.561 5.207 4.640 0.011 0.000 0.250 109 D C -1.836 174.465 176.300 0.003 0.000 1.058 109 D CA -1.155 52.855 54.000 0.016 0.000 0.950 109 D CB 0.916 41.727 40.800 0.018 0.000 1.158 109 D HN 0.117 nan 8.370 nan 0.000 0.453 110 P HA 0.136 nan 4.420 nan 0.000 0.272 110 P C -0.215 177.082 177.300 -0.005 0.000 1.230 110 P CA -0.292 62.770 63.100 -0.064 0.000 0.788 110 P CB 0.542 32.132 31.700 -0.183 0.000 0.949 111 L N 0.927 122.170 121.223 0.032 0.000 2.426 111 L HA 0.305 4.652 4.340 0.011 0.000 0.271 111 L C 0.059 177.087 176.870 0.262 0.000 1.169 111 L CA -0.209 54.737 54.840 0.176 0.000 0.836 111 L CB 0.295 42.505 42.059 0.253 0.000 1.112 111 L HN 0.069 nan 8.230 nan 0.000 0.465 112 V N 3.355 123.443 119.914 0.290 0.000 2.760 112 V HA 0.514 4.640 4.120 0.011 0.000 0.309 112 V C -0.594 175.591 176.094 0.153 0.000 1.077 112 V CA -0.539 61.843 62.300 0.137 0.000 0.910 112 V CB 1.893 33.728 31.823 0.021 0.000 1.008 112 V HN 0.579 nan 8.190 nan 0.000 0.424 113 F N 2.274 122.204 119.950 -0.034 0.000 2.577 113 F HA 1.005 5.539 4.527 0.011 0.000 0.318 113 F C -0.103 175.836 175.800 0.231 0.000 1.065 113 F CA -1.203 56.715 58.000 -0.136 0.000 0.929 113 F CB 1.687 40.180 39.000 -0.846 0.000 1.237 113 F HN 0.583 nan 8.300 nan 0.000 0.468 114 A N 1.267 124.392 122.820 0.508 0.000 2.325 114 A HA 0.818 5.144 4.320 0.011 0.000 0.333 114 A C -0.355 177.446 177.584 0.361 0.000 1.155 114 A CA -0.236 51.996 52.037 0.325 0.000 0.814 114 A CB 0.947 20.039 19.000 0.152 0.000 1.206 114 A HN 1.092 nan 8.150 nan 0.000 0.482 115 T N -1.389 113.351 114.554 0.311 0.000 2.932 115 T HA 0.760 5.116 4.350 0.011 0.000 0.289 115 T C -0.436 174.394 174.700 0.216 0.000 1.039 115 T CA -0.320 61.963 62.100 0.305 0.000 1.024 115 T CB 1.153 70.253 68.868 0.386 0.000 1.090 115 T HN 1.673 nan 8.240 nan 0.000 0.496 116 V N -1.567 118.479 119.914 0.221 0.000 2.760 116 V HA 1.020 5.146 4.120 0.011 0.000 0.309 116 V C 0.077 176.326 176.094 0.259 0.000 1.077 116 V CA -0.269 62.168 62.300 0.229 0.000 0.910 116 V CB 1.008 32.968 31.823 0.229 0.000 1.008 116 V HN 1.610 nan 8.190 nan 0.000 0.424 117 G N 0.677 109.599 108.800 0.203 0.000 2.356 117 G HA2 0.633 4.599 3.960 0.011 0.000 0.294 117 G HA3 0.633 4.599 3.960 0.011 0.000 0.294 117 G C -0.460 174.338 174.900 -0.169 0.000 1.423 117 G CA 0.692 45.847 45.100 0.092 0.000 0.806 117 G HN 1.931 nan 8.290 nan 0.000 0.527 118 S N -0.804 114.753 115.700 -0.239 0.000 3.736 118 S HA -0.298 4.179 4.470 0.011 0.000 0.627 118 S C 1.003 175.490 174.600 -0.188 0.000 2.426 118 S CA 2.208 60.236 58.200 -0.287 0.000 4.022 118 S CB -1.089 61.755 63.200 -0.595 0.000 0.237 118 S HN 2.405 nan 8.310 nan 0.000 0.967 119 N N 2.136 120.710 118.700 -0.210 0.000 2.453 119 N HA 0.269 5.015 4.740 0.011 0.000 0.270 119 N C -0.108 175.402 175.510 -0.000 0.000 1.195 119 N CA 0.039 52.910 53.050 -0.298 0.000 0.902 119 N CB -0.489 37.821 38.487 -0.296 0.000 1.186 119 N HN 0.876 nan 8.380 nan 0.000 0.510 120 R N -2.303 118.329 120.500 0.221 0.000 2.799 120 R HA 0.747 5.093 4.340 0.011 0.000 0.270 120 R C -1.731 174.770 176.300 0.335 0.000 1.010 120 R CA -1.057 55.230 56.100 0.312 0.000 0.916 120 R CB 1.533 31.904 30.300 0.118 0.000 1.228 120 R HN -0.115 nan 8.270 nan 0.000 0.469 121 V N 0.726 120.758 119.914 0.196 0.000 2.656 121 V HA 0.673 4.800 4.120 0.011 0.000 0.307 121 V C -1.335 174.784 176.094 0.042 0.000 1.051 121 V CA -0.191 62.146 62.300 0.062 0.000 0.893 121 V CB 2.366 34.117 31.823 -0.119 0.000 0.999 121 V HN 0.977 nan 8.190 nan 0.000 0.426 122 T N 7.373 121.943 114.554 0.026 0.000 2.893 122 T HA 0.609 4.965 4.350 0.011 0.000 0.293 122 T C -0.836 173.749 174.700 -0.190 0.000 1.027 122 T CA -0.428 61.606 62.100 -0.110 0.000 0.988 122 T CB 1.494 70.294 68.868 -0.114 0.000 1.043 122 T HN 0.605 nan 8.240 nan 0.000 0.461 123 L N 2.504 123.535 121.223 -0.319 0.000 2.331 123 L HA 0.683 5.029 4.340 0.011 0.000 0.275 123 L C -1.216 175.283 176.870 -0.619 0.000 1.022 123 L CA -1.008 53.667 54.840 -0.275 0.000 0.812 123 L CB 1.170 43.192 42.059 -0.061 0.000 1.257 123 L HN 0.662 nan 8.230 nan 0.000 0.435 124 Y N -0.096 119.917 120.300 -0.478 0.000 2.553 124 Y HA 0.416 4.973 4.550 0.011 0.000 0.347 124 Y C -0.379 175.279 175.900 -0.404 0.000 1.019 124 Y CA -0.781 57.017 58.100 -0.503 0.000 1.032 124 Y CB 2.259 40.179 38.460 -0.899 0.000 1.284 124 Y HN 0.470 nan 8.280 nan 0.000 0.466 125 E N 0.872 121.099 120.200 0.045 0.000 2.199 125 E HA 0.527 4.883 4.350 0.011 0.000 0.269 125 E C -1.496 175.210 176.600 0.176 0.000 0.899 125 E CA -0.664 55.795 56.400 0.098 0.000 0.772 125 E CB 1.125 30.923 29.700 0.163 0.000 1.155 125 E HN 0.660 nan 8.360 nan 0.000 0.408 126 C N 4.396 123.781 119.300 0.143 0.000 2.347 126 C HA 0.426 4.892 4.460 0.011 0.000 0.353 126 C C 0.058 174.955 174.990 -0.155 0.000 1.273 126 C CA -0.503 58.614 59.018 0.165 0.000 1.861 126 C CB -0.644 27.275 27.740 0.299 0.000 2.420 126 C HN 0.674 nan 8.230 nan 0.000 0.542 127 H N 0.435 119.585 119.070 0.133 0.000 2.824 127 H HA 0.447 5.009 4.556 0.010 0.000 0.345 127 H C 0.212 175.588 175.328 0.080 0.000 1.252 127 H CA -0.206 55.898 56.048 0.094 0.000 1.246 127 H CB 1.780 31.584 29.762 0.070 0.000 1.908 127 H HN 0.657 nan 8.280 nan 0.000 0.601 128 S N 0.132 115.956 115.700 0.207 0.000 2.589 128 S HA -0.016 4.460 4.470 0.011 0.000 0.265 128 S C 0.096 174.757 174.600 0.102 0.000 1.342 128 S CA -0.440 57.833 58.200 0.122 0.000 1.005 128 S CB 0.626 63.887 63.200 0.102 0.000 0.909 128 S HN 0.651 nan 8.310 nan 0.000 0.555 129 Q N -0.093 119.749 119.800 0.070 0.000 2.481 129 Q HA -0.122 4.224 4.340 0.011 0.000 0.272 129 Q C 1.016 177.044 176.000 0.046 0.000 1.157 129 Q CA 1.556 57.389 55.803 0.049 0.000 0.935 129 Q CB -2.229 26.531 28.738 0.037 0.000 1.338 129 Q HN 1.986 nan 8.270 nan 0.000 0.494 130 G N -1.015 107.821 108.800 0.060 0.000 2.184 130 G HA2 -0.414 3.553 3.960 0.011 0.000 0.264 130 G HA3 -0.414 3.553 3.960 0.011 0.000 0.264 130 G C 0.024 174.961 174.900 0.061 0.000 0.975 130 G CA 0.290 45.418 45.100 0.046 0.000 0.642 130 G HN 0.596 nan 8.290 nan 0.000 0.536 131 E N 0.160 120.417 120.200 0.095 0.000 2.414 131 E HA 0.370 4.726 4.350 0.011 0.000 0.263 131 E C 0.051 176.743 176.600 0.153 0.000 1.000 131 E CA -0.267 56.196 56.400 0.105 0.000 0.914 131 E CB 0.142 29.916 29.700 0.123 0.000 0.948 131 E HN 0.370 nan 8.360 nan 0.000 0.444 132 I N 5.474 126.115 120.570 0.118 0.000 2.405 132 I HA 0.241 4.418 4.170 0.011 0.000 0.280 132 I C 0.154 176.381 176.117 0.182 0.000 1.027 132 I CA -0.455 60.941 61.300 0.160 0.000 1.161 132 I CB 1.129 39.168 38.000 0.066 0.000 1.300 132 I HN 0.381 nan 8.210 nan 0.000 0.463 133 R N 5.846 126.485 120.500 0.233 0.000 2.221 133 R HA 0.368 4.714 4.340 0.011 0.000 0.327 133 R C -0.711 175.688 176.300 0.164 0.000 1.033 133 R CA -0.833 55.370 56.100 0.172 0.000 0.887 133 R CB 0.904 31.303 30.300 0.164 0.000 1.057 133 R HN 0.477 nan 8.270 nan 0.000 0.455 134 L N 5.940 127.237 121.223 0.123 0.000 2.410 134 L HA 0.114 4.461 4.340 0.011 0.000 0.273 134 L C -0.133 176.665 176.870 -0.120 0.000 1.144 134 L CA 0.596 55.404 54.840 -0.053 0.000 0.863 134 L CB 0.695 42.748 42.059 -0.010 0.000 1.140 134 L HN 0.785 nan 8.230 nan 0.000 0.463 135 L N 2.906 123.989 121.223 -0.233 0.000 2.737 135 L HA 0.413 4.759 4.340 0.011 0.000 0.182 135 L C 0.314 177.103 176.870 -0.135 0.000 1.361 135 L CA -0.176 54.583 54.840 -0.135 0.000 0.955 135 L CB -0.181 41.815 42.059 -0.105 0.000 1.267 135 L HN 0.686 nan 8.230 nan 0.000 0.572 136 Q N -0.663 119.044 119.800 -0.156 0.000 2.472 136 Q HA 0.378 4.725 4.340 0.011 0.000 0.281 136 Q C -1.828 174.109 176.000 -0.104 0.000 0.997 136 Q CA -0.369 55.373 55.803 -0.102 0.000 0.828 136 Q CB 2.671 31.378 28.738 -0.051 0.000 1.443 136 Q HN 0.197 nan 8.270 nan 0.000 0.390 137 S N 1.002 116.663 115.700 -0.064 0.000 2.621 137 S HA 0.491 4.967 4.470 0.011 0.000 0.302 137 S C -1.664 172.960 174.600 0.041 0.000 1.093 137 S CA -0.469 57.718 58.200 -0.022 0.000 1.017 137 S CB 0.927 64.116 63.200 -0.019 0.000 1.077 137 S HN 0.507 nan 8.310 nan 0.000 0.517 138 Y N 1.796 122.068 120.300 -0.047 0.000 2.328 138 Y HA 0.625 5.182 4.550 0.013 0.000 0.337 138 Y C -1.062 174.861 175.900 0.038 0.000 1.008 138 Y CA -0.548 57.536 58.100 -0.026 0.000 1.129 138 Y CB 0.642 39.060 38.460 -0.069 0.000 1.185 138 Y HN 0.340 nan 8.280 nan 0.000 0.476 139 V N 6.383 125.962 119.914 -0.559 0.000 2.448 139 V HA 0.172 4.299 4.120 0.011 0.000 0.295 139 V C -0.511 175.233 176.094 -0.583 0.000 1.025 139 V CA -0.995 61.099 62.300 -0.344 0.000 0.859 139 V CB 1.623 33.322 31.823 -0.205 0.000 0.988 139 V HN 0.825 nan 8.190 nan 0.000 0.431 140 D N 3.139 123.393 120.400 -0.242 0.000 2.399 140 D HA 0.382 5.028 4.640 0.011 0.000 0.241 140 D C 1.191 177.382 176.300 -0.182 0.000 1.133 140 D CA 0.570 54.480 54.000 -0.150 0.000 0.890 140 D CB 1.738 42.484 40.800 -0.089 0.000 1.201 140 D HN 0.654 nan 8.370 nan 0.000 0.432 141 A N 2.984 125.725 122.820 -0.131 0.000 2.024 141 A HA -0.122 4.205 4.320 0.011 0.000 0.220 141 A C 1.040 178.562 177.584 -0.103 0.000 1.164 141 A CA 1.068 53.040 52.037 -0.108 0.000 0.643 141 A CB -0.207 18.749 19.000 -0.074 0.000 0.806 141 A HN 0.647 nan 8.150 nan 0.000 0.451 142 D N -0.459 119.872 120.400 -0.114 0.000 2.316 142 D HA 0.499 5.145 4.640 0.011 0.000 0.245 142 D C 1.088 177.304 176.300 -0.139 0.000 1.171 142 D CA 0.494 54.423 54.000 -0.118 0.000 0.856 142 D CB 1.359 42.084 40.800 -0.126 0.000 1.090 142 D HN 0.121 nan 8.370 nan 0.000 0.476 143 A N 3.970 126.724 122.820 -0.110 0.000 2.070 143 A HA -0.154 4.173 4.320 0.011 0.000 0.220 143 A C 1.443 178.956 177.584 -0.117 0.000 1.159 143 A CA 1.067 53.041 52.037 -0.105 0.000 0.656 143 A CB 0.073 19.030 19.000 -0.072 0.000 0.800 143 A HN 0.514 nan 8.150 nan 0.000 0.453 144 D N -0.628 119.701 120.400 -0.119 0.000 2.339 144 D HA 0.095 4.741 4.640 0.011 0.000 0.217 144 D C 0.613 176.809 176.300 -0.173 0.000 1.050 144 D CA 0.136 54.066 54.000 -0.116 0.000 0.856 144 D CB 0.011 40.760 40.800 -0.084 0.000 0.922 144 D HN 0.517 nan 8.370 nan 0.000 0.518 145 E N 1.308 121.359 120.200 -0.248 0.000 2.437 145 E HA 0.026 4.382 4.350 0.011 0.000 0.263 145 E C -0.258 176.079 176.600 -0.439 0.000 1.030 145 E CA 0.059 56.220 56.400 -0.400 0.000 0.934 145 E CB 0.331 29.688 29.700 -0.572 0.000 0.943 145 E HN -0.184 nan 8.360 nan 0.000 0.444 146 N N 3.677 122.076 118.700 -0.502 0.000 2.504 146 N HA 0.187 4.933 4.740 0.011 0.000 0.280 146 N C -1.733 173.451 175.510 -0.543 0.000 1.052 146 N CA -0.521 52.290 53.050 -0.398 0.000 0.887 146 N CB 0.120 38.512 38.487 -0.159 0.000 1.323 146 N HN 0.218 nan 8.380 nan 0.000 0.509 147 F N 2.644 122.505 119.950 -0.148 0.000 2.429 147 F HA 0.244 4.779 4.527 0.013 0.000 0.348 147 F C 0.916 176.769 175.800 0.089 0.000 1.109 147 F CA -0.130 57.793 58.000 -0.127 0.000 1.232 147 F CB 0.520 39.516 39.000 -0.005 0.000 1.157 147 F HN 0.472 nan 8.300 nan 0.000 0.564 148 Y N -0.495 119.976 120.300 0.284 0.000 2.467 148 Y HA 0.193 4.749 4.550 0.011 0.000 0.259 148 Y C 1.050 177.112 175.900 0.271 0.000 1.084 148 Y CA -0.075 58.141 58.100 0.193 0.000 1.275 148 Y CB 0.145 38.575 38.460 -0.051 0.000 1.208 148 Y HN 0.523 nan 8.280 nan 0.000 0.511 149 T N 0.049 114.808 114.554 0.341 0.000 2.853 149 T HA 0.651 5.008 4.350 0.011 0.000 0.311 149 T C -1.466 173.290 174.700 0.093 0.000 1.307 149 T CA -0.423 61.812 62.100 0.226 0.000 1.019 149 T CB 0.833 69.823 68.868 0.203 0.000 1.264 149 T HN 0.202 nan 8.240 nan 0.000 0.497 150 C N 1.600 120.931 119.300 0.052 0.000 3.241 150 C HA 1.054 5.521 4.460 0.011 0.000 0.312 150 C C -0.863 174.126 174.990 -0.002 0.000 1.350 150 C CA -0.381 58.608 59.018 -0.047 0.000 1.415 150 C CB 0.671 28.327 27.740 -0.139 0.000 1.770 150 C HN 1.382 nan 8.230 nan 0.000 0.466 151 A N 0.292 123.105 122.820 -0.011 0.000 2.547 151 A HA 0.768 5.095 4.320 0.011 0.000 0.297 151 A C -1.766 175.958 177.584 0.234 0.000 1.056 151 A CA -0.329 51.828 52.037 0.201 0.000 0.688 151 A CB 0.599 19.789 19.000 0.317 0.000 1.282 151 A HN 0.973 nan 8.150 nan 0.000 0.400 152 W N 0.795 122.244 121.300 0.248 0.000 2.449 152 W HA 0.704 5.366 4.660 0.005 0.000 0.331 152 W C 0.806 177.295 176.519 -0.050 0.000 1.119 152 W CA 0.328 57.765 57.345 0.152 0.000 1.240 152 W CB 2.193 31.774 29.460 0.203 0.000 1.251 152 W HN 0.835 nan 8.180 nan 0.000 0.576 153 T N 0.713 115.202 114.554 -0.109 0.000 2.590 153 T HA 0.611 4.967 4.350 0.011 0.000 0.282 153 T C -1.740 172.799 174.700 -0.268 0.000 0.989 153 T CA -0.531 61.219 62.100 -0.582 0.000 1.091 153 T CB 0.559 68.410 68.868 -1.696 0.000 1.460 153 T HN 0.272 nan 8.240 nan 0.000 0.499 154 Y N -0.385 119.669 120.300 -0.410 0.000 2.609 154 Y HA 0.681 5.231 4.550 0.000 0.000 0.342 154 Y C -0.577 175.237 175.900 -0.144 0.000 1.058 154 Y CA -1.407 56.569 58.100 -0.207 0.000 1.055 154 Y CB 0.742 39.063 38.460 -0.231 0.000 1.292 154 Y HN 0.461 nan 8.280 nan 0.000 0.476 155 D N 1.301 121.740 120.400 0.064 0.000 2.371 155 D HA 0.030 4.676 4.640 0.011 0.000 0.256 155 D C 0.933 177.275 176.300 0.070 0.000 1.193 155 D CA 0.634 54.646 54.000 0.020 0.000 0.881 155 D CB 1.488 42.319 40.800 0.053 0.000 1.143 155 D HN 0.808 nan 8.370 nan 0.000 0.473 156 S N 3.418 119.120 115.700 0.003 0.000 2.481 156 S HA -0.097 4.380 4.470 0.011 0.000 0.231 156 S C 1.129 175.763 174.600 0.056 0.000 0.996 156 S CA 0.415 58.650 58.200 0.057 0.000 0.942 156 S CB 0.104 63.307 63.200 0.006 0.000 0.768 156 S HN 0.487 nan 8.310 nan 0.000 0.520 157 N N 1.486 120.201 118.700 0.025 0.000 2.387 157 N HA 0.016 4.762 4.740 0.011 0.000 0.176 157 N C 1.749 177.236 175.510 -0.039 0.000 1.022 157 N CA 1.756 54.806 53.050 0.000 0.000 0.883 157 N CB -0.246 38.243 38.487 0.003 0.000 1.019 157 N HN 0.783 nan 8.380 nan 0.000 0.435 158 T N -2.304 112.202 114.554 -0.079 0.000 3.022 158 T HA 0.097 4.453 4.350 0.011 0.000 0.250 158 T C 1.106 175.574 174.700 -0.387 0.000 1.060 158 T CA 0.935 62.894 62.100 -0.235 0.000 1.013 158 T CB 0.088 68.789 68.868 -0.279 0.000 0.982 158 T HN 0.185 nan 8.240 nan 0.000 0.508 159 S N 0.024 115.622 115.700 -0.169 0.000 2.691 159 S HA -0.233 4.243 4.470 0.011 0.000 0.262 159 S C -0.009 174.564 174.600 -0.046 0.000 1.284 159 S CA 0.721 58.849 58.200 -0.119 0.000 1.372 159 S CB -2.502 60.594 63.200 -0.174 0.000 1.693 159 S HN 0.799 nan 8.310 nan 0.000 0.647 160 H N 3.719 122.844 119.070 0.091 0.000 2.848 160 H HA 0.486 5.051 4.556 0.015 0.000 0.341 160 H C -2.362 173.055 175.328 0.147 0.000 1.060 160 H CA -0.806 55.300 56.048 0.096 0.000 1.444 160 H CB -0.098 29.709 29.762 0.075 0.000 1.446 160 H HN 0.353 nan 8.280 nan 0.000 0.583 161 P HA 0.111 nan 4.420 nan 0.000 0.269 161 P C -0.206 177.271 177.300 0.296 0.000 1.209 161 P CA 0.109 63.416 63.100 0.345 0.000 0.776 161 P CB 0.728 32.665 31.700 0.395 0.000 0.876 162 L N 1.969 123.339 121.223 0.244 0.000 2.371 162 L HA 0.614 4.960 4.340 0.011 0.000 0.262 162 L C -0.873 176.002 176.870 0.007 0.000 1.006 162 L CA -1.034 53.858 54.840 0.086 0.000 0.818 162 L CB 1.983 44.041 42.059 -0.002 0.000 1.354 162 L HN 0.175 nan 8.230 nan 0.000 0.415 163 L N 2.047 123.156 121.223 -0.190 0.000 2.376 163 L HA 0.801 5.148 4.340 0.011 0.000 0.275 163 L C -0.468 176.249 176.870 -0.254 0.000 0.987 163 L CA -0.237 54.333 54.840 -0.451 0.000 0.828 163 L CB 1.593 43.172 42.059 -0.800 0.000 1.249 163 L HN 0.640 nan 8.230 nan 0.000 0.409 164 A N 4.810 127.575 122.820 -0.092 0.000 2.306 164 A HA 0.804 5.130 4.320 0.011 0.000 0.314 164 A C -0.741 176.730 177.584 -0.188 0.000 1.164 164 A CA -0.080 51.922 52.037 -0.057 0.000 0.822 164 A CB 1.016 20.078 19.000 0.103 0.000 1.130 164 A HN 1.214 nan 8.150 nan 0.000 0.496 165 V N -1.509 118.243 119.914 -0.269 0.000 3.007 165 V HA 1.019 5.145 4.120 0.011 0.000 0.311 165 V C -0.256 175.696 176.094 -0.236 0.000 1.120 165 V CA -0.177 61.915 62.300 -0.346 0.000 0.980 165 V CB 1.071 32.463 31.823 -0.718 0.000 1.033 165 V HN 2.199 nan 8.190 nan 0.000 0.429 166 A N 1.166 123.946 122.820 -0.067 0.000 2.599 166 A HA 1.073 5.400 4.320 0.011 0.000 0.290 166 A C -0.041 177.663 177.584 0.200 0.000 1.101 166 A CA 0.036 52.143 52.037 0.117 0.000 0.674 166 A CB 1.262 20.300 19.000 0.062 0.000 1.277 166 A HN 2.476 nan 8.150 nan 0.000 0.419 167 G N -0.847 107.989 108.800 0.059 0.000 2.704 167 G HA2 0.503 4.469 3.960 0.011 0.000 0.118 167 G HA3 0.503 4.469 3.960 0.011 0.000 0.118 167 G C 1.091 175.712 174.900 -0.464 0.000 1.197 167 G CA 1.161 46.027 45.100 -0.390 0.000 1.152 167 G HN 1.791 nan 8.290 nan 0.000 0.571 168 S N 0.171 115.414 115.700 -0.761 0.000 2.402 168 S HA -0.042 4.435 4.470 0.011 0.000 0.229 168 S C 1.985 176.484 174.600 -0.167 0.000 1.021 168 S CA 1.428 59.413 58.200 -0.357 0.000 0.974 168 S CB -0.208 62.832 63.200 -0.268 0.000 0.800 168 S HN 0.465 nan 8.310 nan 0.000 0.484 169 R N 1.158 121.552 120.500 -0.178 0.000 2.235 169 R HA 0.161 4.507 4.340 0.011 0.000 0.213 169 R C 1.566 177.857 176.300 -0.015 0.000 1.059 169 R CA 0.494 56.540 56.100 -0.089 0.000 0.997 169 R CB -0.587 29.654 30.300 -0.098 0.000 0.884 169 R HN 0.624 nan 8.270 nan 0.000 0.462 170 G N 1.202 110.007 108.800 0.008 0.000 2.160 170 G HA2 -0.261 3.705 3.960 0.011 0.000 0.244 170 G HA3 -0.261 3.705 3.960 0.011 0.000 0.244 170 G C 0.007 174.975 174.900 0.113 0.000 1.022 170 G CA -0.143 45.011 45.100 0.091 0.000 0.741 170 G HN 0.238 nan 8.290 nan 0.000 0.508 171 I N 0.652 121.268 120.570 0.076 0.000 2.406 171 I HA 0.464 4.640 4.170 0.011 0.000 0.290 171 I C 0.540 176.693 176.117 0.060 0.000 0.999 171 I CA -1.090 60.253 61.300 0.071 0.000 1.124 171 I CB 1.631 39.652 38.000 0.036 0.000 1.289 171 I HN -0.040 nan 8.210 nan 0.000 0.441 172 I N 6.542 127.116 120.570 0.008 0.000 2.325 172 I HA 0.342 4.518 4.170 0.011 0.000 0.291 172 I C 0.161 176.246 176.117 -0.054 0.000 1.019 172 I CA -0.434 60.842 61.300 -0.041 0.000 1.302 172 I CB 0.584 38.505 38.000 -0.131 0.000 1.401 172 I HN 0.453 nan 8.210 nan 0.000 0.485 173 R N 6.433 126.865 120.500 -0.113 0.000 2.460 173 R HA 0.578 4.924 4.340 0.011 0.000 0.303 173 R C -0.922 175.255 176.300 -0.206 0.000 0.968 173 R CA -0.983 55.005 56.100 -0.186 0.000 0.889 173 R CB 2.078 32.191 30.300 -0.312 0.000 1.123 173 R HN 0.419 nan 8.270 nan 0.000 0.455 174 I N 4.832 125.295 120.570 -0.179 0.000 2.339 174 I HA 0.309 4.486 4.170 0.011 0.000 0.290 174 I C -0.072 175.927 176.117 -0.198 0.000 0.994 174 I CA -0.729 60.495 61.300 -0.126 0.000 1.191 174 I CB 1.231 39.206 38.000 -0.041 0.000 1.343 174 I HN 0.416 nan 8.210 nan 0.000 0.458 175 I N 5.743 126.173 120.570 -0.234 0.000 2.404 175 I HA 0.245 4.421 4.170 0.011 0.000 0.293 175 I C 0.419 176.447 176.117 -0.148 0.000 0.992 175 I CA -0.820 60.319 61.300 -0.269 0.000 1.149 175 I CB 1.342 39.115 38.000 -0.379 0.000 1.315 175 I HN 0.459 nan 8.210 nan 0.000 0.446 176 N N 9.234 127.881 118.700 -0.089 0.000 2.416 176 N HA 0.153 4.899 4.740 0.011 0.000 0.265 176 N C -1.755 173.746 175.510 -0.015 0.000 1.195 176 N CA -1.589 51.446 53.050 -0.024 0.000 0.943 176 N CB 1.260 39.741 38.487 -0.011 0.000 1.115 176 N HN 0.297 nan 8.380 nan 0.000 0.481 177 P HA -0.041 nan 4.420 nan 0.000 0.229 177 P C 1.503 178.840 177.300 0.063 0.000 1.160 177 P CA 0.726 63.862 63.100 0.061 0.000 0.777 177 P CB 0.556 32.401 31.700 0.241 0.000 0.814 178 I N 0.589 121.186 120.570 0.044 0.000 2.133 178 I HA -0.167 4.009 4.170 0.011 0.000 0.238 178 I C 2.233 178.355 176.117 0.008 0.000 1.074 178 I CA 2.373 63.683 61.300 0.018 0.000 1.342 178 I CB -1.049 36.940 38.000 -0.017 0.000 1.053 178 I HN 0.082 nan 8.210 nan 0.000 0.404 179 T N -3.041 111.515 114.554 0.004 0.000 3.040 179 T HA 0.152 4.509 4.350 0.011 0.000 0.250 179 T C 1.018 175.730 174.700 0.020 0.000 1.058 179 T CA -0.204 61.900 62.100 0.007 0.000 0.988 179 T CB 0.491 69.362 68.868 0.005 0.000 0.993 179 T HN 0.188 nan 8.240 nan 0.000 0.519 180 M N 0.088 119.700 119.600 0.019 0.000 2.818 180 M HA -0.174 4.312 4.480 0.011 0.000 0.194 180 M C -0.318 176.036 176.300 0.090 0.000 0.586 180 M CA 0.583 55.910 55.300 0.045 0.000 0.664 180 M CB -2.922 29.726 32.600 0.080 0.000 2.418 180 M HN 0.567 nan 8.290 nan 0.000 0.517 181 Q N -0.280 119.543 119.800 0.039 0.000 2.373 181 Q HA 0.299 4.646 4.340 0.011 0.000 0.255 181 Q C 0.490 176.458 176.000 -0.053 0.000 0.980 181 Q CA -0.080 55.748 55.803 0.042 0.000 0.882 181 Q CB 1.699 30.448 28.738 0.019 0.000 1.249 181 Q HN 0.494 nan 8.270 nan 0.000 0.438 182 C N 4.635 123.904 119.300 -0.052 0.000 2.349 182 C HA 0.273 4.739 4.460 0.011 0.000 0.348 182 C C 1.515 176.453 174.990 -0.086 0.000 1.223 182 C CA -0.408 58.497 59.018 -0.189 0.000 1.746 182 C CB -1.464 26.168 27.740 -0.180 0.000 2.360 182 C HN 0.937 nan 8.230 nan 0.000 0.533 183 I N 4.240 124.749 120.570 -0.103 0.000 2.333 183 I HA 0.012 4.188 4.170 0.011 0.000 0.246 183 I C 1.250 177.317 176.117 -0.084 0.000 1.106 183 I CA 1.151 62.411 61.300 -0.067 0.000 1.411 183 I CB -0.234 37.731 38.000 -0.058 0.000 1.082 183 I HN 0.773 nan 8.210 nan 0.000 0.420 184 K N 0.164 120.483 120.400 -0.134 0.000 2.672 184 K HA 0.343 4.669 4.320 0.011 0.000 0.295 184 K C -1.287 175.134 176.600 -0.298 0.000 1.042 184 K CA -0.877 55.277 56.287 -0.222 0.000 0.869 184 K CB 1.692 33.998 32.500 -0.323 0.000 1.541 184 K HN 0.046 nan 8.250 nan 0.000 0.396 185 H N -1.116 117.631 119.070 -0.539 0.000 3.016 185 H HA 0.492 5.055 4.556 0.011 0.000 0.362 185 H C -1.720 173.144 175.328 -0.773 0.000 1.233 185 H CA -0.753 54.967 56.048 -0.546 0.000 1.124 185 H CB 1.195 30.801 29.762 -0.260 0.000 1.850 185 H HN 0.585 nan 8.280 nan 0.000 0.549 186 Y N 0.167 120.348 120.300 -0.198 0.000 2.499 186 Y HA 0.523 5.077 4.550 0.006 0.000 0.347 186 Y C -0.311 175.462 175.900 -0.212 0.000 0.987 186 Y CA -0.932 56.935 58.100 -0.390 0.000 1.044 186 Y CB 2.532 40.392 38.460 -1.000 0.000 1.245 186 Y HN 0.456 nan 8.280 nan 0.000 0.461 187 V N 1.170 121.139 119.914 0.092 0.000 2.709 187 V HA 0.753 4.880 4.120 0.011 0.000 0.308 187 V C 0.093 176.360 176.094 0.289 0.000 1.062 187 V CA -0.083 62.313 62.300 0.161 0.000 0.901 187 V CB 1.627 33.543 31.823 0.155 0.000 1.003 187 V HN 1.039 nan 8.190 nan 0.000 0.425 188 G N 0.630 109.607 108.800 0.295 0.000 2.445 188 G HA2 0.020 3.986 3.960 0.011 0.000 0.204 188 G HA3 0.020 3.986 3.960 0.011 0.000 0.204 188 G C 0.814 175.792 174.900 0.129 0.000 1.542 188 G CA 0.010 45.242 45.100 0.221 0.000 0.584 188 G HN 0.629 nan 8.290 nan 0.000 1.127 189 H N 1.571 120.767 119.070 0.210 0.000 2.518 189 H HA -0.031 4.532 4.556 0.011 0.000 0.289 189 H C 2.703 178.078 175.328 0.078 0.000 1.051 189 H CA 1.028 57.153 56.048 0.127 0.000 1.280 189 H CB -0.481 29.365 29.762 0.139 0.000 1.380 189 H HN 0.401 nan 8.280 nan 0.000 0.566 190 G N 1.173 110.079 108.800 0.175 0.000 3.147 190 G HA2 -0.357 3.609 3.960 0.011 0.000 0.301 190 G HA3 -0.357 3.609 3.960 0.011 0.000 0.301 190 G C 0.627 175.584 174.900 0.096 0.000 1.053 190 G CA 1.165 46.334 45.100 0.117 0.000 0.645 190 G HN 0.363 nan 8.290 nan 0.000 0.674 191 N N 0.248 119.022 118.700 0.124 0.000 2.466 191 N HA 0.572 5.319 4.740 0.011 0.000 0.294 191 N C 0.436 175.980 175.510 0.057 0.000 1.129 191 N CA 0.162 53.255 53.050 0.071 0.000 0.931 191 N CB 1.350 39.876 38.487 0.064 0.000 1.193 191 N HN 0.296 nan 8.380 nan 0.000 0.500 192 A N 1.195 124.033 122.820 0.030 0.000 2.555 192 A HA 0.177 4.503 4.320 0.011 0.000 0.233 192 A C 0.305 177.894 177.584 0.008 0.000 1.060 192 A CA 0.265 52.325 52.037 0.038 0.000 0.759 192 A CB -0.315 18.756 19.000 0.119 0.000 0.995 192 A HN 0.636 nan 8.150 nan 0.000 0.506 193 I N 1.888 122.482 120.570 0.041 0.000 2.354 193 I HA 0.192 4.369 4.170 0.011 0.000 0.292 193 I C 0.613 176.827 176.117 0.162 0.000 0.989 193 I CA -0.128 61.187 61.300 0.026 0.000 1.188 193 I CB 1.650 39.691 38.000 0.069 0.000 1.342 193 I HN 0.866 nan 8.210 nan 0.000 0.457 194 N N 3.243 122.010 118.700 0.112 0.000 2.322 194 N HA 0.058 4.805 4.740 0.011 0.000 0.181 194 N C -0.265 175.387 175.510 0.236 0.000 1.088 194 N CA 0.068 53.236 53.050 0.198 0.000 0.885 194 N CB 0.572 39.144 38.487 0.142 0.000 1.013 194 N HN 0.479 nan 8.380 nan 0.000 0.472 195 E N 0.338 120.616 120.200 0.131 0.000 2.363 195 E HA 0.400 4.757 4.350 0.011 0.000 0.281 195 E C -2.010 174.625 176.600 0.059 0.000 0.953 195 E CA -0.435 56.021 56.400 0.093 0.000 0.778 195 E CB 1.194 30.919 29.700 0.042 0.000 1.220 195 E HN -0.066 nan 8.360 nan 0.000 0.431 196 L N 3.247 124.496 121.223 0.043 0.000 2.365 196 L HA 0.698 5.045 4.340 0.011 0.000 0.273 196 L C -0.511 176.360 176.870 0.001 0.000 1.000 196 L CA -1.020 53.814 54.840 -0.009 0.000 0.819 196 L CB 1.696 43.722 42.059 -0.055 0.000 1.284 196 L HN 0.293 nan 8.230 nan 0.000 0.418 197 K N 2.691 123.081 120.400 -0.018 0.000 2.501 197 K HA 0.507 4.834 4.320 0.011 0.000 0.252 197 K C -1.320 175.365 176.600 0.141 0.000 0.934 197 K CA -0.544 55.822 56.287 0.131 0.000 0.797 197 K CB 2.614 35.251 32.500 0.228 0.000 1.270 197 K HN 0.186 nan 8.250 nan 0.000 0.431 198 F N 1.224 121.347 119.950 0.288 0.000 2.379 198 F HA 0.212 4.747 4.527 0.013 0.000 0.332 198 F C 1.462 177.288 175.800 0.042 0.000 1.096 198 F CA -0.383 57.749 58.000 0.221 0.000 1.105 198 F CB 0.676 39.768 39.000 0.153 0.000 1.189 198 F HN 0.398 nan 8.300 nan 0.000 0.515 199 H N 5.147 124.120 119.070 -0.162 0.000 2.897 199 H HA 0.045 4.609 4.556 0.013 0.000 0.347 199 H C -1.670 173.482 175.328 -0.294 0.000 1.068 199 H CA -1.109 54.425 56.048 -0.857 0.000 1.426 199 H CB 1.489 30.964 29.762 -0.479 0.000 1.410 199 H HN 0.314 nan 8.280 nan 0.000 0.597 200 P HA -0.009 nan 4.420 nan 0.000 0.236 200 P C 0.776 178.161 177.300 0.141 0.000 1.177 200 P CA 0.716 63.804 63.100 -0.019 0.000 0.773 200 P CB 0.634 32.272 31.700 -0.104 0.000 0.878 201 R N -0.955 119.746 120.500 0.335 0.000 2.394 201 R HA 0.184 4.531 4.340 0.011 0.000 0.220 201 R C 0.105 176.503 176.300 0.163 0.000 0.887 201 R CA 0.214 56.466 56.100 0.253 0.000 1.034 201 R CB 0.308 30.747 30.300 0.231 0.000 1.179 201 R HN 0.132 nan 8.270 nan 0.000 0.561 202 D N 1.542 122.017 120.400 0.125 0.000 2.469 202 D HA 0.190 4.836 4.640 0.011 0.000 0.251 202 D C -1.876 174.408 176.300 -0.026 0.000 1.173 202 D CA -2.107 51.857 54.000 -0.060 0.000 0.882 202 D CB 2.282 42.908 40.800 -0.289 0.000 1.129 202 D HN -0.151 nan 8.370 nan 0.000 0.549 203 P HA -0.047 nan 4.420 nan 0.000 0.230 203 P C 0.315 177.523 177.300 -0.153 0.000 1.158 203 P CA 0.650 63.530 63.100 -0.368 0.000 0.769 203 P CB 0.392 31.435 31.700 -1.094 0.000 0.807 204 N N -0.611 118.086 118.700 -0.006 0.000 2.463 204 N HA 0.071 4.818 4.740 0.011 0.000 0.181 204 N C 0.390 175.997 175.510 0.161 0.000 1.078 204 N CA -0.009 53.095 53.050 0.091 0.000 0.902 204 N CB -0.117 38.429 38.487 0.098 0.000 0.970 204 N HN 0.158 nan 8.380 nan 0.000 0.451 205 L N 2.000 123.334 121.223 0.185 0.000 2.255 205 L HA 0.361 4.707 4.340 0.011 0.000 0.289 205 L C -0.928 176.091 176.870 0.249 0.000 1.046 205 L CA -0.666 54.275 54.840 0.169 0.000 0.816 205 L CB 0.885 43.011 42.059 0.111 0.000 1.197 205 L HN 0.088 nan 8.230 nan 0.000 0.427 206 L N 5.054 126.350 121.223 0.122 0.000 2.322 206 L HA 0.593 4.939 4.340 0.011 0.000 0.281 206 L C -1.025 175.909 176.870 0.108 0.000 1.014 206 L CA -0.433 54.323 54.840 -0.139 0.000 0.815 206 L CB 1.787 43.614 42.059 -0.386 0.000 1.247 206 L HN 0.424 nan 8.230 nan 0.000 0.421 207 L N 4.624 125.896 121.223 0.083 0.000 2.307 207 L HA 0.780 5.126 4.340 0.011 0.000 0.284 207 L C -0.427 176.496 176.870 0.087 0.000 1.023 207 L CA 0.184 55.074 54.840 0.084 0.000 0.810 207 L CB 1.751 43.743 42.059 -0.111 0.000 1.231 207 L HN 0.823 nan 8.230 nan 0.000 0.423 208 S N 4.276 120.108 115.700 0.220 0.000 2.503 208 S HA 0.856 5.332 4.470 0.011 0.000 0.301 208 S C -0.540 174.189 174.600 0.214 0.000 1.087 208 S CA -0.432 57.927 58.200 0.264 0.000 1.042 208 S CB 1.665 65.158 63.200 0.488 0.000 1.043 208 S HN 0.980 nan 8.310 nan 0.000 0.489 209 V N -0.408 119.539 119.914 0.055 0.000 2.680 209 V HA 0.933 5.059 4.120 0.011 0.000 0.309 209 V C -0.296 175.672 176.094 -0.209 0.000 1.052 209 V CA -0.437 61.833 62.300 -0.050 0.000 0.908 209 V CB 1.328 33.123 31.823 -0.046 0.000 1.001 209 V HN 1.024 nan 8.190 nan 0.000 0.431 210 S N 2.359 117.875 115.700 -0.307 0.000 2.568 210 S HA 0.439 4.915 4.470 0.011 0.000 0.293 210 S C 0.665 175.185 174.600 -0.134 0.000 1.089 210 S CA -0.387 57.578 58.200 -0.392 0.000 0.945 210 S CB 2.042 64.715 63.200 -0.879 0.000 1.077 210 S HN 1.086 nan 8.310 nan 0.000 0.485 211 K N 1.025 121.376 120.400 -0.082 0.000 2.360 211 K HA -0.138 4.188 4.320 0.011 0.000 0.201 211 K C 0.679 177.309 176.600 0.050 0.000 1.046 211 K CA 2.090 58.374 56.287 -0.005 0.000 0.940 211 K CB -0.234 32.269 32.500 0.005 0.000 0.748 211 K HN 0.712 nan 8.250 nan 0.000 0.465 212 D N -1.150 119.245 120.400 -0.008 0.000 2.336 212 D HA -0.110 4.537 4.640 0.011 0.000 0.229 212 D C -0.343 175.912 176.300 -0.075 0.000 1.061 212 D CA 0.454 54.401 54.000 -0.088 0.000 0.875 212 D CB -0.468 40.316 40.800 -0.027 0.000 0.904 212 D HN 0.562 nan 8.370 nan 0.000 0.525 213 H N -2.845 116.216 119.070 -0.015 0.000 3.628 213 H HA -0.105 4.457 4.556 0.010 0.000 0.173 213 H C 0.192 175.565 175.328 0.075 0.000 0.941 213 H CA 0.096 56.156 56.048 0.019 0.000 1.224 213 H CB -1.540 28.242 29.762 0.033 0.000 0.992 213 H HN 0.401 nan 8.280 nan 0.000 0.383 214 A N 0.835 123.759 122.820 0.174 0.000 2.330 214 A HA 0.727 5.054 4.320 0.011 0.000 0.329 214 A C -0.357 177.326 177.584 0.165 0.000 1.135 214 A CA -0.625 51.509 52.037 0.163 0.000 0.817 214 A CB 1.356 20.445 19.000 0.149 0.000 1.269 214 A HN 0.097 nan 8.150 nan 0.000 0.469 215 L N 0.518 121.804 121.223 0.104 0.000 2.334 215 L HA 0.693 5.039 4.340 0.011 0.000 0.272 215 L C 0.412 177.397 176.870 0.191 0.000 1.020 215 L CA -0.068 54.833 54.840 0.101 0.000 0.812 215 L CB 1.601 43.554 42.059 -0.177 0.000 1.264 215 L HN 0.766 nan 8.230 nan 0.000 0.439 216 R N 1.421 122.017 120.500 0.159 0.000 2.628 216 R HA 0.670 5.017 4.340 0.011 0.000 0.288 216 R C -1.672 174.544 176.300 -0.140 0.000 0.980 216 R CA -0.920 55.108 56.100 -0.119 0.000 0.891 216 R CB 2.272 32.298 30.300 -0.457 0.000 1.188 216 R HN 0.329 nan 8.270 nan 0.000 0.450 217 L N 2.986 124.084 121.223 -0.208 0.000 2.305 217 L HA 0.545 4.892 4.340 0.011 0.000 0.284 217 L C -1.674 174.993 176.870 -0.339 0.000 1.013 217 L CA -0.278 54.521 54.840 -0.068 0.000 0.819 217 L CB 0.787 42.958 42.059 0.187 0.000 1.227 217 L HN 0.542 nan 8.230 nan 0.000 0.417 218 W N 3.586 124.814 121.300 -0.119 0.000 2.689 218 W HA 0.484 5.149 4.660 0.009 0.000 0.340 218 W C -0.032 176.339 176.519 -0.246 0.000 1.060 218 W CA -0.493 56.697 57.345 -0.258 0.000 1.218 218 W CB 1.150 30.350 29.460 -0.433 0.000 1.410 218 W HN 0.462 nan 8.180 nan 0.000 0.528 219 N N 3.546 122.201 118.700 -0.075 0.000 2.469 219 N HA 0.175 4.921 4.740 0.011 0.000 0.253 219 N C 0.125 175.555 175.510 -0.133 0.000 0.970 219 N CA -0.451 52.489 53.050 -0.183 0.000 0.940 219 N CB 0.826 39.064 38.487 -0.414 0.000 1.128 219 N HN 0.603 nan 8.380 nan 0.000 0.503 220 I N 0.829 121.374 120.570 -0.043 0.000 3.735 220 I HA 0.168 4.345 4.170 0.011 0.000 0.310 220 I C 1.405 177.569 176.117 0.078 0.000 1.270 220 I CA 0.086 61.420 61.300 0.058 0.000 1.207 220 I CB 0.298 38.392 38.000 0.156 0.000 1.013 220 I HN 0.370 nan 8.210 nan 0.000 0.452 221 Q N 2.302 122.107 119.800 0.008 0.000 2.134 221 Q HA -0.068 4.279 4.340 0.011 0.000 0.195 221 Q C 2.004 178.017 176.000 0.021 0.000 0.958 221 Q CA 2.412 58.238 55.803 0.039 0.000 0.840 221 Q CB -0.182 28.620 28.738 0.107 0.000 0.918 221 Q HN 0.589 nan 8.270 nan 0.000 0.467 222 T N -2.641 111.880 114.554 -0.054 0.000 3.122 222 T HA 0.181 4.538 4.350 0.011 0.000 0.250 222 T C -0.429 174.286 174.700 0.024 0.000 1.067 222 T CA 0.253 62.336 62.100 -0.027 0.000 0.966 222 T CB 0.000 68.811 68.868 -0.095 0.000 1.002 222 T HN 0.309 nan 8.240 nan 0.000 0.542 223 D N 2.038 122.478 120.400 0.068 0.000 2.723 223 D HA -0.123 4.524 4.640 0.011 0.000 0.236 223 D C -0.058 176.326 176.300 0.140 0.000 1.138 223 D CA 1.484 55.622 54.000 0.230 0.000 0.676 223 D CB -1.974 38.981 40.800 0.258 0.000 1.069 223 D HN 0.781 nan 8.370 nan 0.000 0.430 224 T N -2.401 112.123 114.554 -0.049 0.000 2.885 224 T HA 0.578 4.935 4.350 0.011 0.000 0.285 224 T C 0.031 174.667 174.700 -0.107 0.000 1.019 224 T CA -1.163 60.820 62.100 -0.194 0.000 1.010 224 T CB 2.586 71.010 68.868 -0.740 0.000 1.022 224 T HN 0.080 nan 8.240 nan 0.000 0.466 225 L N 4.247 125.405 121.223 -0.108 0.000 2.295 225 L HA 0.383 4.729 4.340 0.011 0.000 0.288 225 L C 0.914 177.673 176.870 -0.185 0.000 1.079 225 L CA -0.064 54.534 54.840 -0.404 0.000 0.830 225 L CB 0.143 41.859 42.059 -0.571 0.000 1.200 225 L HN 0.698 nan 8.230 nan 0.000 0.438 226 V N 4.509 124.294 119.914 -0.216 0.000 2.379 226 V HA 0.260 4.387 4.120 0.011 0.000 0.245 226 V C 1.027 177.046 176.094 -0.126 0.000 1.044 226 V CA 1.202 63.486 62.300 -0.026 0.000 1.036 226 V CB -0.974 30.824 31.823 -0.042 0.000 0.664 226 V HN 0.908 nan 8.190 nan 0.000 0.453 227 A N -0.845 121.798 122.820 -0.295 0.000 2.605 227 A HA 0.751 5.078 4.320 0.011 0.000 0.294 227 A C -1.409 175.831 177.584 -0.574 0.000 1.062 227 A CA -0.502 51.258 52.037 -0.461 0.000 0.682 227 A CB 1.274 19.904 19.000 -0.617 0.000 1.278 227 A HN 0.137 nan 8.150 nan 0.000 0.410 228 I N 0.766 120.961 120.570 -0.624 0.000 2.433 228 I HA 0.488 4.665 4.170 0.011 0.000 0.292 228 I C -1.397 174.352 176.117 -0.613 0.000 1.001 228 I CA -0.298 60.727 61.300 -0.458 0.000 1.119 228 I CB 1.708 39.540 38.000 -0.279 0.000 1.289 228 I HN 0.527 nan 8.210 nan 0.000 0.438 229 F N 4.474 124.221 119.950 -0.338 0.000 2.347 229 F HA 0.725 5.258 4.527 0.009 0.000 0.366 229 F C 0.757 176.316 175.800 -0.403 0.000 1.107 229 F CA -0.255 57.380 58.000 -0.608 0.000 1.058 229 F CB 1.543 39.723 39.000 -1.367 0.000 1.236 229 F HN 0.576 nan 8.300 nan 0.000 0.456 230 G N 0.714 109.535 108.800 0.036 0.000 2.791 230 G HA2 0.610 4.576 3.960 0.011 0.000 0.158 230 G HA3 0.610 4.576 3.960 0.011 0.000 0.158 230 G C -0.248 174.616 174.900 -0.061 0.000 1.193 230 G CA -0.080 45.064 45.100 0.074 0.000 1.032 230 G HN 1.097 nan 8.290 nan 0.000 0.557 231 G N -2.213 106.351 108.800 -0.394 0.000 2.795 231 G HA2 0.160 4.126 3.960 0.011 0.000 0.664 231 G HA3 0.160 4.126 3.960 0.011 0.000 0.664 231 G C 0.859 175.561 174.900 -0.330 0.000 1.381 231 G CA 0.373 45.021 45.100 -0.754 0.000 0.853 231 G HN 1.783 nan 8.290 nan 0.000 0.545 232 V N 0.132 119.872 119.914 -0.290 0.000 2.970 232 V HA 0.035 4.161 4.120 0.011 0.000 0.260 232 V C 2.107 178.124 176.094 -0.128 0.000 1.100 232 V CA 2.739 64.953 62.300 -0.143 0.000 1.122 232 V CB -0.257 31.511 31.823 -0.092 0.000 0.721 232 V HN 0.660 nan 8.190 nan 0.000 0.483 233 E N 0.470 120.550 120.200 -0.199 0.000 2.489 233 E HA 0.182 4.538 4.350 0.011 0.000 0.193 233 E C 1.121 177.629 176.600 -0.154 0.000 1.057 233 E CA 0.593 56.898 56.400 -0.158 0.000 0.866 233 E CB 0.148 29.784 29.700 -0.107 0.000 0.916 233 E HN 0.670 nan 8.360 nan 0.000 0.500 234 G N 0.173 108.933 108.800 -0.067 0.000 2.494 234 G HA2 0.052 4.018 3.960 0.011 0.000 0.270 234 G HA3 0.052 4.018 3.960 0.011 0.000 0.270 234 G C 0.012 174.910 174.900 -0.003 0.000 1.423 234 G CA -0.530 44.643 45.100 0.122 0.000 1.055 234 G HN 0.115 nan 8.290 nan 0.000 0.536 235 H N -0.440 118.741 119.070 0.185 0.000 2.871 235 H HA 0.131 4.694 4.556 0.010 0.000 0.355 235 H C 0.777 176.066 175.328 -0.065 0.000 1.092 235 H CA 0.624 56.696 56.048 0.039 0.000 1.420 235 H CB 1.136 30.930 29.762 0.054 0.000 1.400 235 H HN 0.379 nan 8.280 nan 0.000 0.604 236 R N 0.935 121.395 120.500 -0.068 0.000 2.432 236 R HA 0.104 4.451 4.340 0.011 0.000 0.260 236 R C -0.241 175.668 176.300 -0.653 0.000 0.935 236 R CA -0.009 55.952 56.100 -0.231 0.000 1.080 236 R CB 0.678 30.904 30.300 -0.123 0.000 1.155 236 R HN 0.556 nan 8.270 nan 0.000 0.531 237 D N -0.046 119.850 120.400 -0.840 0.000 2.692 237 D HA 0.069 4.716 4.640 0.011 0.000 0.303 237 D C -1.075 174.879 176.300 -0.576 0.000 1.278 237 D CA -0.651 52.808 54.000 -0.901 0.000 0.852 237 D CB 1.136 41.671 40.800 -0.442 0.000 1.375 237 D HN -0.123 nan 8.370 nan 0.000 0.453 238 E N 0.262 120.271 120.200 -0.318 0.000 2.568 238 E HA 0.126 4.482 4.350 0.011 0.000 0.262 238 E C -0.217 176.226 176.600 -0.262 0.000 0.961 238 E CA 0.314 56.610 56.400 -0.174 0.000 0.945 238 E CB 0.717 30.285 29.700 -0.221 0.000 0.924 238 E HN 0.099 nan 8.360 nan 0.000 0.467 239 V N 5.141 124.938 119.914 -0.194 0.000 2.465 239 V HA 0.050 4.176 4.120 0.011 0.000 0.279 239 V C 1.162 177.160 176.094 -0.162 0.000 1.045 239 V CA -0.128 62.000 62.300 -0.286 0.000 0.938 239 V CB 1.068 32.751 31.823 -0.233 0.000 0.986 239 V HN 0.638 nan 8.190 nan 0.000 0.467 240 L N 2.521 123.655 121.223 -0.149 0.000 2.425 240 L HA 0.313 4.660 4.340 0.011 0.000 0.215 240 L C 0.980 177.850 176.870 0.001 0.000 1.065 240 L CA 0.687 55.520 54.840 -0.011 0.000 0.842 240 L CB 0.631 42.704 42.059 0.022 0.000 1.033 240 L HN 0.722 nan 8.230 nan 0.000 0.474 241 S N -1.204 114.464 115.700 -0.052 0.000 2.625 241 S HA 0.849 5.326 4.470 0.011 0.000 0.271 241 S C -1.677 172.903 174.600 -0.034 0.000 1.161 241 S CA 0.016 58.185 58.200 -0.052 0.000 0.820 241 S CB 2.093 65.238 63.200 -0.091 0.000 1.137 241 S HN 0.153 nan 8.310 nan 0.000 0.470 242 A N 1.514 124.317 122.820 -0.029 0.000 2.586 242 A HA 0.772 5.099 4.320 0.011 0.000 0.290 242 A C -2.025 175.562 177.584 0.005 0.000 1.086 242 A CA -0.473 51.558 52.037 -0.010 0.000 0.665 242 A CB 1.681 20.645 19.000 -0.061 0.000 1.279 242 A HN 0.771 nan 8.150 nan 0.000 0.423 243 D N -1.252 119.181 120.400 0.056 0.000 2.837 243 D HA 0.553 5.199 4.640 0.011 0.000 0.220 243 D C -1.763 174.730 176.300 0.321 0.000 1.236 243 D CA -0.094 54.019 54.000 0.189 0.000 0.838 243 D CB 0.941 41.896 40.800 0.257 0.000 1.647 243 D HN 0.369 nan 8.370 nan 0.000 0.486 244 Y N 1.536 121.968 120.300 0.220 0.000 2.304 244 Y HA 0.212 4.770 4.550 0.012 0.000 0.327 244 Y C 1.219 177.072 175.900 -0.079 0.000 1.209 244 Y CA -0.389 57.748 58.100 0.062 0.000 1.299 244 Y CB 0.657 39.062 38.460 -0.093 0.000 1.249 244 Y HN 0.368 nan 8.280 nan 0.000 0.519 245 D N 1.184 121.318 120.400 -0.444 0.000 2.380 245 D HA -0.080 4.566 4.640 0.011 0.000 0.254 245 D C 1.176 177.275 176.300 -0.336 0.000 1.288 245 D CA -0.349 53.119 54.000 -0.887 0.000 1.008 245 D CB 0.394 40.355 40.800 -1.398 0.000 1.099 245 D HN 0.541 nan 8.370 nan 0.000 0.537 246 L N -0.911 120.141 121.223 -0.285 0.000 2.012 246 L HA -0.108 4.239 4.340 0.011 0.000 0.210 246 L C 1.865 178.648 176.870 -0.144 0.000 1.073 246 L CA 1.652 56.402 54.840 -0.150 0.000 0.748 246 L CB -0.381 41.606 42.059 -0.121 0.000 0.891 246 L HN 0.473 nan 8.230 nan 0.000 0.431 247 L N -0.568 120.559 121.223 -0.160 0.000 2.628 247 L HA 0.306 4.652 4.340 0.011 0.000 0.229 247 L C 1.282 178.064 176.870 -0.147 0.000 1.137 247 L CA 0.408 55.186 54.840 -0.103 0.000 0.909 247 L CB -0.777 41.250 42.059 -0.053 0.000 1.137 247 L HN 0.544 nan 8.230 nan 0.000 0.470 248 G N 0.994 109.627 108.800 -0.280 0.000 2.221 248 G HA2 -0.280 3.687 3.960 0.011 0.000 0.265 248 G HA3 -0.280 3.687 3.960 0.011 0.000 0.265 248 G C 0.595 175.475 174.900 -0.035 0.000 1.041 248 G CA 0.481 45.310 45.100 -0.452 0.000 0.807 248 G HN 0.528 nan 8.290 nan 0.000 0.502 249 E N -0.406 119.771 120.200 -0.038 0.000 2.318 249 E HA 0.090 4.446 4.350 0.011 0.000 0.193 249 E C 1.245 177.878 176.600 0.055 0.000 0.998 249 E CA 1.190 57.607 56.400 0.029 0.000 0.859 249 E CB 0.157 29.840 29.700 -0.028 0.000 0.812 249 E HN 0.820 nan 8.360 nan 0.000 0.492 250 K N 0.018 120.418 120.400 -0.000 0.000 2.575 250 K HA 0.498 4.824 4.320 0.011 0.000 0.279 250 K C -1.291 175.386 176.600 0.128 0.000 0.969 250 K CA -0.684 55.650 56.287 0.079 0.000 0.868 250 K CB 1.591 34.130 32.500 0.065 0.000 1.457 250 K HN -0.162 nan 8.250 nan 0.000 0.426 251 I N 1.507 122.221 120.570 0.240 0.000 2.509 251 I HA 0.359 4.535 4.170 0.011 0.000 0.293 251 I C -0.988 175.415 176.117 0.477 0.000 1.020 251 I CA -1.156 60.293 61.300 0.248 0.000 1.088 251 I CB 2.169 40.110 38.000 -0.100 0.000 1.267 251 I HN 0.654 nan 8.210 nan 0.000 0.430 252 M N 5.978 125.866 119.600 0.481 0.000 2.268 252 M HA 0.472 4.959 4.480 0.011 0.000 0.344 252 M C -0.486 175.938 176.300 0.207 0.000 1.106 252 M CA 0.001 55.438 55.300 0.229 0.000 1.010 252 M CB 1.443 33.888 32.600 -0.258 0.000 1.649 252 M HN 0.603 nan 8.290 nan 0.000 0.443 253 S N 3.756 119.648 115.700 0.320 0.000 2.638 253 S HA 0.982 5.458 4.470 0.011 0.000 0.302 253 S C -0.708 174.080 174.600 0.314 0.000 1.096 253 S CA -0.630 57.759 58.200 0.316 0.000 0.953 253 S CB 1.195 64.711 63.200 0.526 0.000 1.107 253 S HN 1.231 nan 8.310 nan 0.000 0.503 254 C N -1.174 118.193 119.300 0.113 0.000 3.288 254 C HA 1.056 5.522 4.460 0.011 0.000 0.318 254 C C 0.326 175.192 174.990 -0.206 0.000 1.356 254 C CA 0.156 59.211 59.018 0.062 0.000 1.359 254 C CB 0.873 28.672 27.740 0.100 0.000 1.688 254 C HN 1.558 nan 8.230 nan 0.000 0.467 255 G N 0.216 108.910 108.800 -0.177 0.000 2.510 255 G HA2 0.433 4.399 3.960 0.011 0.000 0.277 255 G HA3 0.433 4.399 3.960 0.011 0.000 0.277 255 G C -0.161 174.601 174.900 -0.230 0.000 1.223 255 G CA -0.349 44.586 45.100 -0.275 0.000 0.887 255 G HN 0.760 nan 8.290 nan 0.000 0.485 256 M N 1.075 120.419 119.600 -0.427 0.000 2.557 256 M HA 0.076 4.562 4.480 0.011 0.000 0.259 256 M C 1.524 177.713 176.300 -0.185 0.000 1.086 256 M CA 1.212 56.117 55.300 -0.658 0.000 1.096 256 M CB -0.131 31.798 32.600 -1.120 0.000 1.424 256 M HN 0.581 nan 8.290 nan 0.000 0.488 257 D N -1.435 118.896 120.400 -0.115 0.000 2.336 257 D HA -0.100 4.546 4.640 0.011 0.000 0.229 257 D C 0.269 176.597 176.300 0.048 0.000 1.061 257 D CA 0.329 54.284 54.000 -0.076 0.000 0.875 257 D CB -0.806 39.949 40.800 -0.075 0.000 0.904 257 D HN 0.550 nan 8.370 nan 0.000 0.525 258 H N -1.806 117.262 119.070 -0.004 0.000 3.641 258 H HA -0.181 4.382 4.556 0.010 0.000 0.193 258 H C -0.107 175.237 175.328 0.027 0.000 1.013 258 H CA 0.569 56.634 56.048 0.028 0.000 1.212 258 H CB -1.781 27.989 29.762 0.013 0.000 1.089 258 H HN 0.419 nan 8.280 nan 0.000 0.339 259 S N 0.686 116.483 115.700 0.162 0.000 2.651 259 S HA 0.698 5.174 4.470 0.011 0.000 0.291 259 S C -0.173 174.542 174.600 0.191 0.000 1.141 259 S CA -1.013 57.249 58.200 0.104 0.000 1.027 259 S CB 2.698 65.909 63.200 0.018 0.000 1.043 259 S HN 0.244 nan 8.310 nan 0.000 0.530 260 L N 1.708 123.004 121.223 0.122 0.000 2.333 260 L HA 0.574 4.921 4.340 0.011 0.000 0.280 260 L C -0.137 176.821 176.870 0.146 0.000 1.004 260 L CA -0.297 54.681 54.840 0.230 0.000 0.820 260 L CB 1.711 43.977 42.059 0.345 0.000 1.247 260 L HN 0.707 nan 8.230 nan 0.000 0.416 261 K N 3.377 123.852 120.400 0.126 0.000 2.324 261 K HA 0.620 4.947 4.320 0.011 0.000 0.253 261 K C -1.372 175.157 176.600 -0.119 0.000 0.932 261 K CA -0.922 55.276 56.287 -0.150 0.000 0.799 261 K CB 2.788 34.990 32.500 -0.498 0.000 1.154 261 K HN 0.242 nan 8.250 nan 0.000 0.425 262 L N 2.588 123.718 121.223 -0.156 0.000 2.309 262 L HA 0.526 4.872 4.340 0.011 0.000 0.282 262 L C -1.836 174.924 176.870 -0.184 0.000 1.036 262 L CA -0.039 54.826 54.840 0.041 0.000 0.806 262 L CB 0.536 42.746 42.059 0.252 0.000 1.220 262 L HN 0.561 nan 8.230 nan 0.000 0.429 263 W N 5.066 126.454 121.300 0.147 0.000 2.587 263 W HA 0.570 5.238 4.660 0.012 0.000 0.324 263 W C -0.363 176.230 176.519 0.123 0.000 1.008 263 W CA -0.652 56.764 57.345 0.118 0.000 1.265 263 W CB 1.059 30.483 29.460 -0.061 0.000 1.328 263 W HN 0.307 nan 8.180 nan 0.000 0.432 264 R N 3.463 124.180 120.500 0.362 0.000 2.389 264 R HA 0.360 4.707 4.340 0.011 0.000 0.295 264 R C 0.855 177.331 176.300 0.294 0.000 1.075 264 R CA -0.335 55.924 56.100 0.264 0.000 1.005 264 R CB 0.824 31.244 30.300 0.200 0.000 0.987 264 R HN 0.709 nan 8.270 nan 0.000 0.452 265 I N -0.407 120.311 120.570 0.248 0.000 3.856 265 I HA 0.171 4.347 4.170 0.011 0.000 0.330 265 I C 0.401 176.645 176.117 0.211 0.000 1.546 265 I CA -0.484 60.979 61.300 0.272 0.000 1.132 265 I CB 0.175 38.365 38.000 0.316 0.000 1.157 265 I HN 0.431 nan 8.210 nan 0.000 0.440 266 N N 1.218 120.018 118.700 0.167 0.000 2.238 266 N HA 0.042 4.788 4.740 0.011 0.000 0.222 266 N C 0.306 175.884 175.510 0.113 0.000 1.133 266 N CA 0.031 53.159 53.050 0.129 0.000 0.854 266 N CB -0.179 38.367 38.487 0.098 0.000 1.041 266 N HN 0.461 nan 8.380 nan 0.000 0.510 267 S N 0.116 115.895 115.700 0.131 0.000 2.589 267 S HA 0.164 4.641 4.470 0.011 0.000 0.265 267 S C 1.112 175.767 174.600 0.091 0.000 1.342 267 S CA -0.476 57.789 58.200 0.108 0.000 1.005 267 S CB 1.527 64.802 63.200 0.125 0.000 0.909 267 S HN 0.155 nan 8.310 nan 0.000 0.555 268 K N 0.495 120.938 120.400 0.071 0.000 2.103 268 K HA -0.149 4.177 4.320 0.011 0.000 0.207 268 K C 2.471 179.106 176.600 0.059 0.000 1.048 268 K CA 1.459 57.781 56.287 0.059 0.000 0.930 268 K CB -0.191 32.336 32.500 0.045 0.000 0.716 268 K HN 0.670 nan 8.250 nan 0.000 0.444 269 R N 0.266 120.801 120.500 0.058 0.000 2.075 269 R HA -0.071 4.276 4.340 0.011 0.000 0.232 269 R C 2.044 178.378 176.300 0.056 0.000 1.126 269 R CA 1.251 57.377 56.100 0.044 0.000 0.963 269 R CB 0.058 30.381 30.300 0.038 0.000 0.858 269 R HN 0.094 nan 8.270 nan 0.000 0.435 270 M N -0.076 119.577 119.600 0.089 0.000 2.334 270 M HA -0.019 4.467 4.480 0.011 0.000 0.266 270 M C 2.133 178.503 176.300 0.116 0.000 1.082 270 M CA 1.236 56.602 55.300 0.111 0.000 1.141 270 M CB -0.359 32.348 32.600 0.178 0.000 1.380 270 M HN 0.248 nan 8.290 nan 0.000 0.440 271 M N -0.389 119.277 119.600 0.109 0.000 2.229 271 M HA -0.196 4.291 4.480 0.011 0.000 0.264 271 M C 1.924 178.283 176.300 0.099 0.000 1.063 271 M CA 1.219 56.583 55.300 0.106 0.000 1.114 271 M CB -0.693 31.962 32.600 0.091 0.000 1.387 271 M HN 0.375 nan 8.290 nan 0.000 0.420 272 N N 0.853 119.604 118.700 0.084 0.000 2.216 272 N HA -0.101 4.646 4.740 0.011 0.000 0.183 272 N C 1.685 177.255 175.510 0.100 0.000 1.017 272 N CA 1.350 54.448 53.050 0.080 0.000 0.861 272 N CB 0.145 38.665 38.487 0.055 0.000 0.986 272 N HN 0.280 nan 8.380 nan 0.000 0.428 273 A N 1.628 124.503 122.820 0.092 0.000 1.877 273 A HA -0.079 4.247 4.320 0.011 0.000 0.216 273 A C 2.288 179.979 177.584 0.178 0.000 1.186 273 A CA 0.924 53.033 52.037 0.121 0.000 0.620 273 A CB -0.659 18.379 19.000 0.063 0.000 0.822 273 A HN 0.345 nan 8.150 nan 0.000 0.443 274 I N -0.468 120.184 120.570 0.136 0.000 2.179 274 I HA -0.284 3.892 4.170 0.011 0.000 0.242 274 I C 2.583 178.814 176.117 0.192 0.000 1.088 274 I CA 1.907 63.281 61.300 0.123 0.000 1.357 274 I CB -0.262 37.818 38.000 0.134 0.000 1.051 274 I HN 0.392 nan 8.210 nan 0.000 0.409 275 K N 0.881 121.399 120.400 0.197 0.000 2.026 275 K HA -0.216 4.110 4.320 0.011 0.000 0.208 275 K C 2.017 178.747 176.600 0.217 0.000 1.048 275 K CA 1.465 57.879 56.287 0.211 0.000 0.929 275 K CB 0.002 32.583 32.500 0.135 0.000 0.713 275 K HN 0.210 nan 8.250 nan 0.000 0.439 276 E N 0.645 120.973 120.200 0.212 0.000 2.153 276 E HA -0.153 4.204 4.350 0.011 0.000 0.194 276 E C 2.049 178.821 176.600 0.288 0.000 0.988 276 E CA 1.479 58.050 56.400 0.284 0.000 0.811 276 E CB -0.197 29.698 29.700 0.325 0.000 0.746 276 E HN 0.481 nan 8.360 nan 0.000 0.466 277 S N 0.007 115.759 115.700 0.087 0.000 2.399 277 S HA -0.180 4.297 4.470 0.011 0.000 0.231 277 S C 2.001 176.422 174.600 -0.300 0.000 1.022 277 S CA 0.805 58.705 58.200 -0.499 0.000 0.983 277 S CB -0.552 62.287 63.200 -0.602 0.000 0.803 277 S HN 0.207 nan 8.310 nan 0.000 0.480 278 Y N 2.046 122.315 120.300 -0.052 0.000 2.439 278 Y HA 0.106 4.658 4.550 0.002 0.000 0.292 278 Y C 1.783 177.692 175.900 0.014 0.000 1.130 278 Y CA 0.846 58.933 58.100 -0.022 0.000 1.254 278 Y CB -0.227 38.227 38.460 -0.009 0.000 1.000 278 Y HN 0.286 nan 8.280 nan 0.000 0.554 279 D N -1.693 118.829 120.400 0.204 0.000 2.355 279 D HA -0.099 4.547 4.640 0.011 0.000 0.218 279 D C -0.333 176.060 176.300 0.155 0.000 1.004 279 D CA 0.367 54.465 54.000 0.162 0.000 0.880 279 D CB -0.306 40.591 40.800 0.162 0.000 0.911 279 D HN 0.187 nan 8.370 nan 0.000 0.528 280 Y N 1.850 122.158 120.300 0.015 0.000 2.365 280 Y HA 0.296 4.852 4.550 0.011 0.000 0.340 280 Y C -0.270 175.627 175.900 -0.005 0.000 1.016 280 Y CA -0.656 57.455 58.100 0.017 0.000 1.196 280 Y CB 0.379 38.789 38.460 -0.084 0.000 1.167 280 Y HN -0.278 nan 8.280 nan 0.000 0.509 281 N N 8.498 126.831 118.700 -0.612 0.000 2.519 281 N HA 0.316 5.062 4.740 0.011 0.000 0.286 281 N C -2.493 172.635 175.510 -0.637 0.000 1.079 281 N CA -2.365 50.405 53.050 -0.467 0.000 0.878 281 N CB 2.110 40.473 38.487 -0.206 0.000 1.375 281 N HN 0.322 nan 8.380 nan 0.000 0.514 282 P HA -0.016 nan 4.420 nan 0.000 0.230 282 P C 0.085 177.286 177.300 -0.166 0.000 1.158 282 P CA 0.907 63.787 63.100 -0.367 0.000 0.769 282 P CB 0.405 32.080 31.700 -0.042 0.000 0.807 283 N N -0.116 118.496 118.700 -0.146 0.000 2.463 283 N HA -0.014 4.733 4.740 0.011 0.000 0.181 283 N C 1.240 176.703 175.510 -0.078 0.000 1.078 283 N CA 0.419 53.421 53.050 -0.080 0.000 0.902 283 N CB 0.047 38.499 38.487 -0.058 0.000 0.970 283 N HN 0.008 nan 8.380 nan 0.000 0.451 284 K N -0.171 120.160 120.400 -0.115 0.000 2.387 284 K HA 0.218 4.545 4.320 0.011 0.000 0.203 284 K C 0.092 176.651 176.600 -0.069 0.000 1.030 284 K CA 0.181 56.420 56.287 -0.080 0.000 1.099 284 K CB 1.186 33.641 32.500 -0.076 0.000 0.863 284 K HN -0.002 nan 8.250 nan 0.000 0.529 285 T N -0.943 113.562 114.554 -0.082 0.000 2.787 285 T HA 0.334 4.690 4.350 0.011 0.000 0.297 285 T C -0.367 174.337 174.700 0.007 0.000 1.221 285 T CA -0.498 61.585 62.100 -0.028 0.000 1.006 285 T CB 1.159 70.017 68.868 -0.018 0.000 1.328 285 T HN 0.030 nan 8.240 nan 0.000 0.509 286 N N -0.516 118.209 118.700 0.042 0.000 2.294 286 N HA 0.193 4.939 4.740 0.011 0.000 0.186 286 N C 0.426 175.993 175.510 0.094 0.000 1.107 286 N CA -0.355 52.727 53.050 0.054 0.000 0.884 286 N CB 0.360 38.870 38.487 0.037 0.000 1.030 286 N HN 0.473 nan 8.380 nan 0.000 0.482 287 R N 2.056 122.636 120.500 0.133 0.000 2.582 287 R HA 0.340 4.686 4.340 0.011 0.000 0.271 287 R C -2.564 173.883 176.300 0.245 0.000 1.078 287 R CA -1.428 54.760 56.100 0.147 0.000 1.127 287 R CB -0.305 30.079 30.300 0.139 0.000 1.038 287 R HN -0.109 nan 8.270 nan 0.000 0.500 288 P HA 0.003 nan 4.420 nan 0.000 0.274 288 P C -1.011 176.235 177.300 -0.089 0.000 1.237 288 P CA -0.352 62.796 63.100 0.081 0.000 0.793 288 P CB 0.466 32.170 31.700 0.007 0.000 0.977 289 F N 2.463 122.092 119.950 -0.535 0.000 2.427 289 F HA 0.249 4.786 4.527 0.018 0.000 0.352 289 F C 0.142 175.732 175.800 -0.350 0.000 1.100 289 F CA -0.733 56.840 58.000 -0.711 0.000 1.191 289 F CB 0.201 38.528 39.000 -1.121 0.000 1.128 289 F HN 0.070 nan 8.300 nan 0.000 0.533 290 I N 5.300 125.187 120.570 -1.140 0.000 2.342 290 I HA 0.154 4.331 4.170 0.011 0.000 0.291 290 I C 0.262 175.894 176.117 -0.807 0.000 1.010 290 I CA -0.348 60.522 61.300 -0.716 0.000 1.308 290 I CB 0.568 38.248 38.000 -0.534 0.000 1.400 290 I HN 0.488 nan 8.210 nan 0.000 0.488 291 S N 6.097 121.540 115.700 -0.429 0.000 2.565 291 S HA 0.241 4.717 4.470 0.011 0.000 0.274 291 S C 0.237 174.654 174.600 -0.306 0.000 1.309 291 S CA -0.743 57.274 58.200 -0.306 0.000 1.043 291 S CB 0.826 63.871 63.200 -0.258 0.000 0.939 291 S HN 0.396 nan 8.310 nan 0.000 0.504 292 Q N 1.842 121.471 119.800 -0.285 0.000 2.364 292 Q HA 0.252 4.599 4.340 0.011 0.000 0.267 292 Q C -0.629 175.160 176.000 -0.351 0.000 0.999 292 Q CA 0.130 55.760 55.803 -0.288 0.000 0.886 292 Q CB 0.308 28.888 28.738 -0.264 0.000 1.243 292 Q HN 0.291 nan 8.270 nan 0.000 0.415 293 K N 2.129 122.322 120.400 -0.345 0.000 2.316 293 K HA 0.406 4.733 4.320 0.011 0.000 0.267 293 K C -0.564 175.775 176.600 -0.436 0.000 1.025 293 K CA -0.292 55.742 56.287 -0.423 0.000 0.896 293 K CB 0.883 33.070 32.500 -0.521 0.000 1.124 293 K HN 0.387 nan 8.250 nan 0.000 0.451 294 I N 4.577 124.942 120.570 -0.342 0.000 2.306 294 I HA 0.149 4.326 4.170 0.011 0.000 0.288 294 I C 0.223 176.465 176.117 0.208 0.000 1.036 294 I CA -0.403 60.837 61.300 -0.099 0.000 1.221 294 I CB 0.873 38.748 38.000 -0.207 0.000 1.385 294 I HN 0.578 nan 8.210 nan 0.000 0.472 295 H N 5.398 124.474 119.070 0.009 0.000 2.594 295 H HA 0.348 4.910 4.556 0.011 0.000 0.279 295 H C -0.915 173.968 175.328 -0.741 0.000 1.042 295 H CA -0.118 55.747 56.048 -0.305 0.000 1.177 295 H CB 0.158 29.605 29.762 -0.526 0.000 1.524 295 H HN 0.263 nan 8.280 nan 0.000 0.537 296 F N 1.854 122.020 119.950 0.359 0.000 2.579 296 F HA 0.369 4.902 4.527 0.010 0.000 0.325 296 F C -2.264 173.552 175.800 0.028 0.000 1.162 296 F CA -2.568 55.513 58.000 0.135 0.000 0.946 296 F CB 1.893 40.947 39.000 0.089 0.000 1.211 296 F HN -0.128 nan 8.300 nan 0.000 0.447 297 P HA 0.137 nan 4.420 nan 0.000 0.274 297 P C -0.002 177.193 177.300 -0.176 0.000 1.237 297 P CA -0.171 62.535 63.100 -0.656 0.000 0.793 297 P CB 1.341 32.342 31.700 -1.165 0.000 0.977 298 D N -0.397 119.950 120.400 -0.088 0.000 2.355 298 D HA 0.087 4.733 4.640 0.011 0.000 0.218 298 D C 0.084 176.473 176.300 0.149 0.000 1.004 298 D CA 1.095 55.139 54.000 0.074 0.000 0.880 298 D CB 0.067 40.950 40.800 0.137 0.000 0.911 298 D HN 0.290 nan 8.370 nan 0.000 0.528 299 F N -0.110 119.773 119.950 -0.111 0.000 2.746 299 F HA 0.313 4.846 4.527 0.010 0.000 0.311 299 F C -1.813 173.908 175.800 -0.132 0.000 1.135 299 F CA -0.850 57.111 58.000 -0.065 0.000 0.954 299 F CB 1.502 40.514 39.000 0.020 0.000 1.276 299 F HN -0.357 nan 8.300 nan 0.000 0.440 300 S N 2.895 117.873 115.700 -1.204 0.000 2.533 300 S HA 0.745 5.222 4.470 0.011 0.000 0.271 300 S C -1.576 172.428 174.600 -0.992 0.000 1.143 300 S CA -0.138 57.557 58.200 -0.842 0.000 0.891 300 S CB 1.842 64.746 63.200 -0.494 0.000 1.105 300 S HN 1.059 nan 8.310 nan 0.000 0.468 301 T N 2.412 116.637 114.554 -0.548 0.000 2.916 301 T HA 0.565 4.922 4.350 0.011 0.000 0.305 301 T C -0.494 174.062 174.700 -0.240 0.000 1.119 301 T CA -0.540 61.333 62.100 -0.379 0.000 1.008 301 T CB 1.353 70.060 68.868 -0.267 0.000 1.129 301 T HN 0.653 nan 8.240 nan 0.000 0.480 302 R N 1.825 122.207 120.500 -0.197 0.000 2.629 302 R HA 0.238 4.584 4.340 0.011 0.000 0.386 302 R C -0.238 175.976 176.300 -0.143 0.000 1.071 302 R CA -0.199 55.830 56.100 -0.118 0.000 1.104 302 R CB 0.438 30.696 30.300 -0.071 0.000 1.370 302 R HN 0.466 nan 8.270 nan 0.000 0.574 303 D N 0.210 120.474 120.400 -0.226 0.000 2.340 303 D HA 0.087 4.733 4.640 0.011 0.000 0.217 303 D C 1.348 177.451 176.300 -0.329 0.000 1.081 303 D CA 0.301 54.167 54.000 -0.223 0.000 0.842 303 D CB 0.673 41.356 40.800 -0.195 0.000 0.934 303 D HN 0.131 nan 8.370 nan 0.000 0.511 304 I N -0.065 120.215 120.570 -0.484 0.000 2.810 304 I HA 0.012 4.189 4.170 0.011 0.000 0.262 304 I C 0.841 176.538 176.117 -0.700 0.000 1.131 304 I CA 0.912 61.769 61.300 -0.738 0.000 1.453 304 I CB -0.228 37.051 38.000 -1.202 0.000 1.161 304 I HN 0.000 nan 8.210 nan 0.000 0.444 305 H N 0.492 119.439 119.070 -0.205 0.000 2.797 305 H HA 0.505 5.067 4.556 0.011 0.000 0.362 305 H C 0.030 175.259 175.328 -0.165 0.000 1.183 305 H CA -0.567 55.383 56.048 -0.164 0.000 1.197 305 H CB 1.938 31.615 29.762 -0.142 0.000 1.835 305 H HN -0.078 nan 8.280 nan 0.000 0.567 306 R N 0.613 121.070 120.500 -0.070 0.000 2.662 306 R HA 0.223 4.569 4.340 0.011 0.000 0.396 306 R C 0.013 176.036 176.300 -0.460 0.000 1.096 306 R CA -0.162 55.850 56.100 -0.146 0.000 1.081 306 R CB 0.479 30.741 30.300 -0.064 0.000 1.382 306 R HN 0.423 nan 8.270 nan 0.000 0.580 307 N N -0.793 117.482 118.700 -0.709 0.000 3.364 307 N HA 0.101 4.847 4.740 0.011 0.000 0.294 307 N C -1.367 173.833 175.510 -0.516 0.000 1.562 307 N CA -0.655 51.895 53.050 -0.833 0.000 0.862 307 N CB 0.745 39.004 38.487 -0.379 0.000 1.691 307 N HN -0.199 nan 8.380 nan 0.000 0.572 308 Y N 0.692 120.772 120.300 -0.367 0.000 2.717 308 Y HA 0.073 4.629 4.550 0.011 0.000 0.330 308 Y C 0.465 176.246 175.900 -0.198 0.000 1.217 308 Y CA -0.230 57.723 58.100 -0.246 0.000 1.506 308 Y CB -0.117 38.124 38.460 -0.364 0.000 1.268 308 Y HN 0.020 nan 8.280 nan 0.000 0.561 309 V N 5.398 125.310 119.914 -0.003 0.000 2.348 309 V HA 0.124 4.250 4.120 0.011 0.000 0.270 309 V C 0.450 176.524 176.094 -0.034 0.000 1.037 309 V CA -0.601 61.651 62.300 -0.080 0.000 0.872 309 V CB 1.167 32.984 31.823 -0.010 0.000 1.002 309 V HN 0.790 nan 8.190 nan 0.000 0.464 310 D N 1.870 122.262 120.400 -0.014 0.000 2.433 310 D HA 0.133 4.780 4.640 0.011 0.000 0.211 310 D C 0.083 176.333 176.300 -0.082 0.000 1.114 310 D CA -0.058 53.957 54.000 0.026 0.000 0.837 310 D CB 0.674 41.584 40.800 0.184 0.000 0.984 310 D HN 0.418 nan 8.370 nan 0.000 0.505 311 C N 0.348 119.587 119.300 -0.102 0.000 3.006 311 C HA 0.713 5.179 4.460 0.011 0.000 0.359 311 C C -1.604 173.307 174.990 -0.133 0.000 1.103 311 C CA -0.580 58.281 59.018 -0.262 0.000 1.286 311 C CB 0.953 28.378 27.740 -0.525 0.000 1.694 311 C HN 0.097 nan 8.230 nan 0.000 0.511 312 V N 5.489 125.320 119.914 -0.139 0.000 2.841 312 V HA 0.952 5.078 4.120 0.011 0.000 0.310 312 V C -1.109 175.001 176.094 0.026 0.000 1.090 312 V CA -0.276 62.047 62.300 0.039 0.000 0.930 312 V CB 2.071 33.915 31.823 0.035 0.000 1.014 312 V HN 1.042 nan 8.190 nan 0.000 0.425 313 R N 4.075 124.664 120.500 0.149 0.000 2.584 313 R HA 0.506 4.852 4.340 0.011 0.000 0.276 313 R C -2.010 174.329 176.300 0.065 0.000 1.046 313 R CA -0.469 55.740 56.100 0.182 0.000 0.906 313 R CB 1.369 31.923 30.300 0.423 0.000 1.215 313 R HN 0.733 nan 8.270 nan 0.000 0.449 314 W N 4.413 125.753 121.300 0.068 0.000 2.190 314 W HA 0.329 4.996 4.660 0.011 0.000 0.330 314 W C -0.146 176.381 176.519 0.013 0.000 1.299 314 W CA -0.232 57.112 57.345 -0.002 0.000 1.215 314 W CB 0.652 30.111 29.460 -0.002 0.000 1.147 314 W HN 0.332 nan 8.180 nan 0.000 0.563 315 L N 4.798 126.162 121.223 0.235 0.000 2.433 315 L HA 0.580 4.926 4.340 0.011 0.000 0.256 315 L C 0.578 177.531 176.870 0.139 0.000 1.063 315 L CA 0.570 55.500 54.840 0.149 0.000 0.922 315 L CB 0.227 42.334 42.059 0.080 0.000 1.238 315 L HN 0.767 nan 8.230 nan 0.000 0.466 316 G N 3.340 112.219 108.800 0.132 0.000 2.596 316 G HA2 -0.366 3.600 3.960 0.011 0.000 0.304 316 G HA3 -0.366 3.600 3.960 0.011 0.000 0.304 316 G C 0.493 175.471 174.900 0.130 0.000 1.189 316 G CA 0.551 45.698 45.100 0.078 0.000 0.986 316 G HN 0.504 nan 8.290 nan 0.000 0.548 317 D N 1.110 121.572 120.400 0.103 0.000 2.349 317 D HA 0.305 4.952 4.640 0.011 0.000 0.214 317 D C 1.364 177.765 176.300 0.168 0.000 1.063 317 D CA 0.234 54.325 54.000 0.151 0.000 0.847 317 D CB 0.131 40.959 40.800 0.048 0.000 0.933 317 D HN 0.393 nan 8.370 nan 0.000 0.513 318 L N 0.093 121.358 121.223 0.070 0.000 2.400 318 L HA 0.485 4.831 4.340 0.011 0.000 0.264 318 L C -0.000 176.697 176.870 -0.289 0.000 1.061 318 L CA -0.953 53.804 54.840 -0.139 0.000 0.799 318 L CB 1.143 43.141 42.059 -0.103 0.000 1.240 318 L HN -0.300 nan 8.230 nan 0.000 0.461 319 I N 0.973 121.148 120.570 -0.658 0.000 2.509 319 I HA 0.382 4.558 4.170 0.011 0.000 0.293 319 I C -0.718 175.103 176.117 -0.493 0.000 1.020 319 I CA -0.121 60.684 61.300 -0.825 0.000 1.088 319 I CB 1.993 39.068 38.000 -1.540 0.000 1.267 319 I HN 0.272 nan 8.210 nan 0.000 0.430 320 L N 5.495 126.605 121.223 -0.187 0.000 2.313 320 L HA 0.708 5.055 4.340 0.011 0.000 0.283 320 L C -0.306 176.715 176.870 0.252 0.000 1.013 320 L CA -0.263 54.571 54.840 -0.010 0.000 0.816 320 L CB 1.542 43.568 42.059 -0.055 0.000 1.236 320 L HN 0.736 nan 8.230 nan 0.000 0.419 321 S N 2.230 118.153 115.700 0.372 0.000 2.564 321 S HA 0.810 5.286 4.470 0.011 0.000 0.274 321 S C -1.103 173.757 174.600 0.434 0.000 1.124 321 S CA -0.991 57.512 58.200 0.506 0.000 0.869 321 S CB 2.586 66.159 63.200 0.621 0.000 1.105 321 S HN 0.654 nan 8.310 nan 0.000 0.472 322 K N -0.281 120.251 120.400 0.219 0.000 2.480 322 K HA 0.831 5.157 4.320 0.011 0.000 0.258 322 K C -0.430 175.930 176.600 -0.401 0.000 0.990 322 K CA -0.739 55.532 56.287 -0.026 0.000 0.857 322 K CB 1.919 34.578 32.500 0.265 0.000 1.384 322 K HN 0.573 nan 8.250 nan 0.000 0.446 323 S N -0.517 114.938 115.700 -0.408 0.000 2.894 323 S HA 0.375 4.851 4.470 0.011 0.000 0.298 323 S C -0.075 174.517 174.600 -0.013 0.000 1.054 323 S CA -0.534 57.517 58.200 -0.247 0.000 0.903 323 S CB 0.649 63.647 63.200 -0.337 0.000 1.356 323 S HN 0.885 nan 8.310 nan 0.000 0.626 324 C N 0.822 120.128 119.300 0.011 0.000 2.336 324 C HA 0.621 5.088 4.460 0.011 0.000 0.332 324 C C 0.516 175.519 174.990 0.022 0.000 1.375 324 C CA -0.595 58.468 59.018 0.076 0.000 1.785 324 C CB -2.207 25.603 27.740 0.118 0.000 2.407 324 C HN 0.750 nan 8.230 nan 0.000 0.562 325 E N 0.836 121.028 120.200 -0.013 0.000 2.569 325 E HA 0.122 4.478 4.350 0.011 0.000 0.205 325 E C -0.241 176.277 176.600 -0.136 0.000 1.006 325 E CA -0.380 55.986 56.400 -0.056 0.000 0.985 325 E CB -0.009 29.663 29.700 -0.046 0.000 1.060 325 E HN 0.518 nan 8.360 nan 0.000 0.460 326 N N 0.627 119.217 118.700 -0.183 0.000 2.754 326 N HA -0.181 4.565 4.740 0.011 0.000 0.248 326 N C -1.030 173.847 175.510 -1.056 0.000 1.093 326 N CA 1.178 53.855 53.050 -0.620 0.000 0.699 326 N CB -1.195 37.067 38.487 -0.375 0.000 1.016 326 N HN 0.341 nan 8.380 nan 0.000 0.552 327 A N -0.171 122.288 122.820 -0.602 0.000 2.547 327 A HA 0.755 5.082 4.320 0.011 0.000 0.297 327 A C -0.479 177.155 177.584 0.083 0.000 1.056 327 A CA -0.616 51.226 52.037 -0.324 0.000 0.688 327 A CB 1.430 20.331 19.000 -0.165 0.000 1.282 327 A HN 0.134 nan 8.150 nan 0.000 0.400 328 I N 2.185 122.827 120.570 0.119 0.000 2.330 328 I HA 0.383 4.559 4.170 0.011 0.000 0.289 328 I C -0.536 175.466 176.117 -0.191 0.000 1.001 328 I CA -0.747 60.553 61.300 0.001 0.000 1.193 328 I CB 1.677 39.556 38.000 -0.202 0.000 1.345 328 I HN 0.350 nan 8.210 nan 0.000 0.461 329 V N 5.931 125.835 119.914 -0.017 0.000 2.481 329 V HA 0.206 4.333 4.120 0.011 0.000 0.286 329 V C -0.127 175.934 176.094 -0.055 0.000 1.042 329 V CA -0.589 61.647 62.300 -0.106 0.000 0.928 329 V CB 1.708 33.492 31.823 -0.066 0.000 0.986 329 V HN 0.831 nan 8.190 nan 0.000 0.462 330 C N 8.402 127.568 119.300 -0.223 0.000 2.273 330 C HA 0.803 5.270 4.460 0.011 0.000 0.328 330 C C -0.457 174.542 174.990 0.016 0.000 1.275 330 C CA -0.606 58.321 59.018 -0.153 0.000 1.704 330 C CB -0.817 26.761 27.740 -0.271 0.000 2.326 330 C HN 0.978 nan 8.230 nan 0.000 0.517 331 W N 5.208 126.419 121.300 -0.149 0.000 3.018 331 W HA 0.680 5.346 4.660 0.011 0.000 0.352 331 W C -1.822 174.627 176.519 -0.116 0.000 1.230 331 W CA -0.947 56.319 57.345 -0.131 0.000 1.162 331 W CB 0.855 30.229 29.460 -0.142 0.000 1.483 331 W HN 0.716 nan 8.180 nan 0.000 0.584 332 K N 0.167 120.633 120.400 0.109 0.000 2.512 332 K HA 0.647 4.973 4.320 0.011 0.000 0.263 332 K C -3.096 173.563 176.600 0.098 0.000 0.966 332 K CA -1.957 54.237 56.287 -0.155 0.000 0.851 332 K CB 2.383 34.810 32.500 -0.122 0.000 1.395 332 K HN -0.107 nan 8.250 nan 0.000 0.440 333 P HA 0.164 nan 4.420 nan 0.000 0.271 333 P C 0.175 177.370 177.300 -0.174 0.000 1.218 333 P CA 0.980 63.844 63.100 -0.394 0.000 0.780 333 P CB 0.800 31.796 31.700 -1.173 0.000 0.901 334 G N 1.576 110.347 108.800 -0.050 0.000 2.681 334 G HA2 -0.185 3.781 3.960 0.011 0.000 0.220 334 G HA3 -0.185 3.781 3.960 0.011 0.000 0.220 334 G C -0.766 174.149 174.900 0.026 0.000 1.353 334 G CA -0.659 44.447 45.100 0.010 0.000 0.872 334 G HN 0.548 nan 8.290 nan 0.000 0.557 335 K N -0.845 119.567 120.400 0.019 0.000 2.127 335 K HA 0.518 4.845 4.320 0.011 0.000 0.240 335 K C 1.744 178.349 176.600 0.008 0.000 1.024 335 K CA -0.243 56.053 56.287 0.016 0.000 0.918 335 K CB 0.696 33.205 32.500 0.014 0.000 1.108 335 K HN 0.496 nan 8.250 nan 0.000 0.485 336 M N 1.262 120.866 119.600 0.007 0.000 2.106 336 M HA -0.176 4.311 4.480 0.011 0.000 0.259 336 M C 0.997 177.298 176.300 0.002 0.000 1.068 336 M CA 1.930 57.232 55.300 0.004 0.000 1.100 336 M CB 0.053 32.654 32.600 0.003 0.000 1.351 336 M HN 0.443 nan 8.290 nan 0.000 0.404 337 E N 0.242 120.444 120.200 0.003 0.000 2.463 337 E HA 0.062 4.418 4.350 0.011 0.000 0.193 337 E C -0.482 176.118 176.600 0.000 0.000 1.041 337 E CA 0.062 56.463 56.400 0.002 0.000 0.879 337 E CB -0.223 29.479 29.700 0.004 0.000 0.997 337 E HN 0.490 nan 8.360 nan 0.000 0.478 338 D N 2.213 122.612 120.400 -0.002 0.000 2.371 338 D HA 0.000 4.647 4.640 0.011 0.000 0.256 338 D C 0.045 176.338 176.300 -0.012 0.000 1.193 338 D CA 0.187 54.184 54.000 -0.005 0.000 0.881 338 D CB 0.762 41.557 40.800 -0.008 0.000 1.143 338 D HN -0.086 nan 8.370 nan 0.000 0.473 339 D N 2.085 122.481 120.400 -0.007 0.000 2.390 339 D HA -0.061 4.585 4.640 0.011 0.000 0.249 339 D C 1.217 177.509 176.300 -0.013 0.000 1.144 339 D CA -0.454 53.541 54.000 -0.008 0.000 0.880 339 D CB 0.925 41.723 40.800 -0.002 0.000 1.182 339 D HN 0.226 nan 8.370 nan 0.000 0.451 340 I N 3.243 123.805 120.570 -0.014 0.000 2.335 340 I HA -0.243 3.934 4.170 0.011 0.000 0.251 340 I C 1.140 177.257 176.117 0.000 0.000 1.129 340 I CA 1.436 62.729 61.300 -0.012 0.000 1.402 340 I CB 0.078 38.092 38.000 0.022 0.000 1.069 340 I HN 0.330 nan 8.210 nan 0.000 0.424 341 D N 0.284 120.683 120.400 -0.001 0.000 2.349 341 D HA -0.004 4.642 4.640 0.011 0.000 0.224 341 D C 1.545 177.856 176.300 0.018 0.000 1.029 341 D CA 0.515 54.520 54.000 0.009 0.000 0.879 341 D CB 0.056 40.857 40.800 0.001 0.000 0.906 341 D HN 0.438 nan 8.370 nan 0.000 0.528 342 K N 0.053 120.461 120.400 0.014 0.000 2.358 342 K HA 0.137 4.464 4.320 0.011 0.000 0.200 342 K C 0.415 177.031 176.600 0.027 0.000 1.030 342 K CA -0.362 55.937 56.287 0.020 0.000 1.097 342 K CB 1.453 33.961 32.500 0.014 0.000 0.862 342 K HN 0.001 nan 8.250 nan 0.000 0.534 343 I N 2.750 123.335 120.570 0.025 0.000 2.618 343 I HA -0.004 4.172 4.170 0.011 0.000 0.284 343 I C 0.487 176.654 176.117 0.083 0.000 1.146 343 I CA 0.509 61.832 61.300 0.039 0.000 1.425 343 I CB 0.276 38.267 38.000 -0.015 0.000 1.383 343 I HN -0.025 nan 8.210 nan 0.000 0.562 344 K N 7.510 127.971 120.400 0.101 0.000 2.139 344 K HA 0.354 4.681 4.320 0.011 0.000 0.243 344 K C -1.665 175.017 176.600 0.136 0.000 0.983 344 K CA -1.365 54.981 56.287 0.098 0.000 0.890 344 K CB 0.860 33.399 32.500 0.066 0.000 1.090 344 K HN 0.197 nan 8.250 nan 0.000 0.445 345 P HA -0.135 nan 4.420 nan 0.000 0.223 345 P C 0.655 177.980 177.300 0.043 0.000 1.151 345 P CA 1.032 64.180 63.100 0.080 0.000 0.787 345 P CB 0.238 31.966 31.700 0.046 0.000 0.788 346 S N -1.636 114.089 115.700 0.040 0.000 2.603 346 S HA -0.009 4.467 4.470 0.011 0.000 0.220 346 S C 0.868 175.494 174.600 0.043 0.000 0.967 346 S CA -0.113 58.096 58.200 0.015 0.000 0.920 346 S CB -0.896 62.310 63.200 0.011 0.000 0.773 346 S HN 0.005 nan 8.310 nan 0.000 0.529 347 E N 2.982 123.259 120.200 0.128 0.000 2.558 347 E HA 0.045 4.402 4.350 0.011 0.000 0.255 347 E C 0.836 177.538 176.600 0.169 0.000 0.968 347 E CA 0.517 57.038 56.400 0.202 0.000 0.939 347 E CB 0.487 30.405 29.700 0.363 0.000 0.921 347 E HN 0.388 nan 8.360 nan 0.000 0.477 348 S N 2.486 118.253 115.700 0.112 0.000 2.523 348 S HA 0.191 4.667 4.470 0.011 0.000 0.217 348 S C 0.134 174.785 174.600 0.084 0.000 0.996 348 S CA -0.381 57.851 58.200 0.053 0.000 0.921 348 S CB -0.055 63.151 63.200 0.009 0.000 0.829 348 S HN 0.454 nan 8.310 nan 0.000 0.495 349 N N 0.818 119.601 118.700 0.139 0.000 2.443 349 N HA 0.645 5.391 4.740 0.011 0.000 0.293 349 N C -1.005 174.611 175.510 0.176 0.000 1.159 349 N CA -0.768 52.347 53.050 0.109 0.000 0.904 349 N CB 2.169 40.701 38.487 0.074 0.000 1.214 349 N HN 0.234 nan 8.380 nan 0.000 0.513 350 V N -2.087 117.896 119.914 0.114 0.000 3.040 350 V HA 0.709 4.836 4.120 0.011 0.000 0.312 350 V C -0.486 175.658 176.094 0.083 0.000 1.115 350 V CA -0.652 61.731 62.300 0.140 0.000 0.998 350 V CB 1.853 33.720 31.823 0.072 0.000 1.042 350 V HN 0.530 nan 8.190 nan 0.000 0.433 351 T N 4.393 119.016 114.554 0.116 0.000 2.812 351 T HA 0.638 4.995 4.350 0.011 0.000 0.282 351 T C -0.568 174.187 174.700 0.091 0.000 0.990 351 T CA -0.236 61.903 62.100 0.065 0.000 0.960 351 T CB 1.163 70.056 68.868 0.042 0.000 0.948 351 T HN 0.582 nan 8.240 nan 0.000 0.438 352 I N 4.555 125.143 120.570 0.031 0.000 2.304 352 I HA 0.246 4.423 4.170 0.011 0.000 0.291 352 I C 0.820 176.927 176.117 -0.017 0.000 1.018 352 I CA -0.478 60.831 61.300 0.015 0.000 1.260 352 I CB 0.927 38.899 38.000 -0.048 0.000 1.390 352 I HN 0.659 nan 8.210 nan 0.000 0.475 353 L N 5.444 126.658 121.223 -0.014 0.000 2.554 353 L HA 0.407 4.753 4.340 0.011 0.000 0.225 353 L C 0.976 177.823 176.870 -0.039 0.000 1.104 353 L CA 0.248 55.074 54.840 -0.023 0.000 0.866 353 L CB 0.120 42.180 42.059 0.002 0.000 1.047 353 L HN 0.850 nan 8.230 nan 0.000 0.468 354 G N -0.420 108.317 108.800 -0.105 0.000 2.325 354 G HA2 0.372 4.339 3.960 0.011 0.000 0.297 354 G HA3 0.372 4.339 3.960 0.011 0.000 0.297 354 G C -1.859 172.846 174.900 -0.326 0.000 1.448 354 G CA -0.819 44.196 45.100 -0.141 0.000 0.838 354 G HN -0.110 nan 8.290 nan 0.000 0.579 355 R N -0.403 119.893 120.500 -0.339 0.000 2.548 355 R HA 0.594 4.941 4.340 0.011 0.000 0.280 355 R C -1.667 174.463 176.300 -0.284 0.000 1.061 355 R CA -0.777 55.073 56.100 -0.418 0.000 0.915 355 R CB 1.141 31.322 30.300 -0.199 0.000 1.210 355 R HN 0.301 nan 8.270 nan 0.000 0.442 356 F N 2.811 122.665 119.950 -0.159 0.000 2.332 356 F HA 0.358 4.891 4.527 0.010 0.000 0.368 356 F C 0.208 175.997 175.800 -0.019 0.000 1.110 356 F CA -1.012 56.882 58.000 -0.176 0.000 1.087 356 F CB 1.049 39.531 39.000 -0.863 0.000 1.235 356 F HN 0.277 nan 8.300 nan 0.000 0.470 357 D N 2.447 122.978 120.400 0.219 0.000 2.294 357 D HA 0.504 5.151 4.640 0.011 0.000 0.250 357 D C -0.335 176.040 176.300 0.126 0.000 1.058 357 D CA 0.206 54.191 54.000 -0.025 0.000 0.950 357 D CB 1.690 42.472 40.800 -0.031 0.000 1.158 357 D HN 0.480 nan 8.370 nan 0.000 0.453 358 Y N -2.695 117.604 120.300 -0.002 0.000 2.905 358 Y HA 0.641 5.198 4.550 0.011 0.000 0.322 358 Y C -0.935 174.912 175.900 -0.089 0.000 1.455 358 Y CA -1.115 56.850 58.100 -0.225 0.000 1.083 358 Y CB 0.641 38.576 38.460 -0.875 0.000 1.473 358 Y HN 0.134 nan 8.280 nan 0.000 0.449 359 S N -0.387 115.433 115.700 0.201 0.000 2.638 359 S HA 0.393 4.869 4.470 0.011 0.000 0.302 359 S C -1.256 173.492 174.600 0.247 0.000 1.096 359 S CA -0.895 57.417 58.200 0.186 0.000 0.953 359 S CB 1.489 64.818 63.200 0.215 0.000 1.107 359 S HN 0.697 nan 8.310 nan 0.000 0.503 360 Q N -0.489 119.406 119.800 0.159 0.000 2.452 360 Q HA -0.207 4.139 4.340 0.011 0.000 0.318 360 Q C -0.606 175.502 176.000 0.180 0.000 1.386 360 Q CA 0.394 56.285 55.803 0.146 0.000 0.872 360 Q CB -1.597 27.221 28.738 0.133 0.000 1.151 360 Q HN 0.595 nan 8.270 nan 0.000 0.417 361 C N 0.973 120.396 119.300 0.204 0.000 3.471 361 C HA 0.262 4.728 4.460 0.011 0.000 0.191 361 C C 0.484 175.586 174.990 0.187 0.000 1.480 361 C CA 0.074 59.232 59.018 0.233 0.000 1.281 361 C CB -0.296 27.681 27.740 0.396 0.000 1.898 361 C HN 0.636 nan 8.230 nan 0.000 0.533 362 D N 0.703 121.177 120.400 0.124 0.000 2.395 362 D HA 0.174 4.821 4.640 0.011 0.000 0.213 362 D C 0.600 176.966 176.300 0.111 0.000 1.110 362 D CA -0.167 53.891 54.000 0.096 0.000 0.835 362 D CB -0.009 40.826 40.800 0.058 0.000 0.965 362 D HN 0.678 nan 8.370 nan 0.000 0.505 363 I N -2.048 118.592 120.570 0.118 0.000 2.612 363 I HA 0.452 4.628 4.170 0.011 0.000 0.295 363 I C 0.350 176.581 176.117 0.190 0.000 1.011 363 I CA -1.305 60.063 61.300 0.113 0.000 1.326 363 I CB 0.838 38.859 38.000 0.035 0.000 1.427 363 I HN 0.018 nan 8.210 nan 0.000 0.537 364 W N 3.977 125.340 121.300 0.104 0.000 2.390 364 W HA 0.404 5.070 4.660 0.010 0.000 0.362 364 W C -0.832 175.824 176.519 0.229 0.000 1.206 364 W CA -1.312 56.127 57.345 0.156 0.000 1.355 364 W CB 0.053 29.642 29.460 0.215 0.000 1.278 364 W HN 0.826 nan 8.180 nan 0.000 0.653 365 Y N 1.446 121.911 120.300 0.275 0.000 3.081 365 Y HA -0.176 4.380 4.550 0.010 0.000 0.167 365 Y C -1.094 174.827 175.900 0.036 0.000 1.809 365 Y CA 0.076 58.212 58.100 0.059 0.000 1.121 365 Y CB -1.296 36.994 38.460 -0.284 0.000 1.518 365 Y HN 0.384 nan 8.280 nan 0.000 0.409 366 M N 3.073 122.675 119.600 0.003 0.000 2.106 366 M HA 0.470 4.956 4.480 0.011 0.000 0.288 366 M C -0.285 175.979 176.300 -0.059 0.000 0.941 366 M CA -0.291 55.013 55.300 0.007 0.000 0.934 366 M CB 1.992 34.645 32.600 0.089 0.000 1.551 366 M HN 0.339 nan 8.290 nan 0.000 0.437 367 R N 2.433 122.861 120.500 -0.120 0.000 2.514 367 R HA 0.710 5.057 4.340 0.011 0.000 0.301 367 R C -0.519 175.743 176.300 -0.063 0.000 0.962 367 R CA -0.576 55.405 56.100 -0.198 0.000 0.882 367 R CB 1.909 32.027 30.300 -0.303 0.000 1.143 367 R HN 0.516 nan 8.270 nan 0.000 0.452 368 F N -0.002 119.956 119.950 0.013 0.000 2.380 368 F HA 0.705 5.238 4.527 0.011 0.000 0.319 368 F C 0.168 176.028 175.800 0.100 0.000 1.113 368 F CA -0.943 57.096 58.000 0.064 0.000 1.056 368 F CB 0.979 40.035 39.000 0.093 0.000 1.289 368 F HN 0.451 nan 8.300 nan 0.000 0.515 369 S N 1.591 117.579 115.700 0.479 0.000 2.595 369 S HA 0.778 5.254 4.470 0.011 0.000 0.281 369 S C -1.120 173.844 174.600 0.606 0.000 1.117 369 S CA -1.065 57.394 58.200 0.432 0.000 0.873 369 S CB 1.701 65.078 63.200 0.295 0.000 1.108 369 S HN 0.788 nan 8.310 nan 0.000 0.477 370 M N 2.115 122.054 119.600 0.565 0.000 2.724 370 M HA 0.417 4.903 4.480 0.011 0.000 0.310 370 M C -0.481 176.124 176.300 0.509 0.000 1.217 370 M CA -0.866 54.726 55.300 0.488 0.000 0.894 370 M CB 1.567 34.367 32.600 0.333 0.000 1.719 370 M HN 0.945 nan 8.290 nan 0.000 0.479 371 D N 0.529 120.962 120.400 0.054 0.000 2.384 371 D HA -0.035 4.611 4.640 0.011 0.000 0.244 371 D C 0.603 176.935 176.300 0.053 0.000 1.251 371 D CA -0.202 53.769 54.000 -0.048 0.000 0.961 371 D CB 0.758 41.280 40.800 -0.463 0.000 1.116 371 D HN 0.641 nan 8.370 nan 0.000 0.484 372 F N -0.297 119.350 119.950 -0.504 0.000 2.171 372 F HA -0.040 4.492 4.527 0.010 0.000 0.300 372 F C 1.546 177.022 175.800 -0.541 0.000 1.090 372 F CA 0.851 58.318 58.000 -0.888 0.000 1.293 372 F CB -0.168 37.965 39.000 -1.445 0.000 1.013 372 F HN 0.330 nan 8.300 nan 0.000 0.486 373 W N 0.880 122.089 121.300 -0.151 0.000 3.139 373 W HA 0.167 4.835 4.660 0.013 0.000 0.260 373 W C 0.626 177.063 176.519 -0.137 0.000 1.312 373 W CA 0.547 57.803 57.345 -0.150 0.000 1.606 373 W CB -0.413 29.028 29.460 -0.032 0.000 1.118 373 W HN 0.046 nan 8.180 nan 0.000 0.675 374 Q N -0.335 119.494 119.800 0.048 0.000 2.487 374 Q HA -0.288 4.058 4.340 0.011 0.000 0.279 374 Q C 0.849 176.882 176.000 0.056 0.000 1.228 374 Q CA 0.890 56.730 55.803 0.062 0.000 0.873 374 Q CB -1.765 27.010 28.738 0.062 0.000 1.260 374 Q HN 0.459 nan 8.270 nan 0.000 0.471 375 K N -0.003 120.416 120.400 0.032 0.000 2.361 375 K HA 0.133 4.459 4.320 0.011 0.000 0.196 375 K C 1.090 177.645 176.600 -0.076 0.000 1.039 375 K CA 1.101 57.370 56.287 -0.029 0.000 1.001 375 K CB 0.297 32.756 32.500 -0.068 0.000 0.795 375 K HN 0.451 nan 8.250 nan 0.000 0.495 376 M N -1.020 118.526 119.600 -0.090 0.000 2.622 376 M HA 0.505 4.991 4.480 0.011 0.000 0.276 376 M C -1.937 174.400 176.300 0.061 0.000 1.265 376 M CA -1.117 54.141 55.300 -0.068 0.000 0.850 376 M CB 2.166 34.659 32.600 -0.178 0.000 1.720 376 M HN -0.101 nan 8.290 nan 0.000 0.465 377 L N 1.706 123.066 121.223 0.228 0.000 2.455 377 L HA 0.979 5.325 4.340 0.011 0.000 0.264 377 L C -1.732 175.438 176.870 0.500 0.000 0.968 377 L CA -0.231 54.826 54.840 0.362 0.000 0.827 377 L CB 2.088 44.255 42.059 0.180 0.000 1.317 377 L HN 1.058 nan 8.230 nan 0.000 0.407 378 A N 4.440 127.560 122.820 0.500 0.000 2.365 378 A HA 0.863 5.189 4.320 0.011 0.000 0.318 378 A C -1.823 175.926 177.584 0.276 0.000 1.091 378 A CA -0.505 51.704 52.037 0.287 0.000 0.763 378 A CB 1.786 20.780 19.000 -0.009 0.000 1.248 378 A HN 0.683 nan 8.150 nan 0.000 0.442 379 L N 1.439 122.787 121.223 0.209 0.000 2.455 379 L HA 0.804 5.150 4.340 0.011 0.000 0.264 379 L C 0.116 177.018 176.870 0.053 0.000 0.968 379 L CA 0.141 55.076 54.840 0.160 0.000 0.827 379 L CB 2.087 44.240 42.059 0.156 0.000 1.317 379 L HN 0.931 nan 8.230 nan 0.000 0.407 380 G N 2.229 111.040 108.800 0.017 0.000 2.434 380 G HA2 0.507 4.474 3.960 0.011 0.000 0.330 380 G HA3 0.507 4.474 3.960 0.011 0.000 0.330 380 G C -0.822 174.105 174.900 0.045 0.000 1.155 380 G CA -0.518 44.583 45.100 0.002 0.000 0.917 380 G HN 0.877 nan 8.290 nan 0.000 0.493 381 N N -1.633 117.116 118.700 0.081 0.000 2.725 381 N HA 0.120 4.866 4.740 0.011 0.000 0.312 381 N C 1.060 176.617 175.510 0.078 0.000 1.295 381 N CA -0.683 52.438 53.050 0.118 0.000 0.914 381 N CB 0.751 39.385 38.487 0.244 0.000 1.177 381 N HN 0.548 nan 8.380 nan 0.000 0.601 382 Q N -0.875 118.980 119.800 0.093 0.000 2.482 382 Q HA 0.043 4.389 4.340 0.011 0.000 0.209 382 Q C 0.320 176.343 176.000 0.039 0.000 0.961 382 Q CA 0.874 56.714 55.803 0.062 0.000 0.945 382 Q CB -0.263 28.516 28.738 0.068 0.000 1.012 382 Q HN 0.464 nan 8.270 nan 0.000 0.515 383 V N -4.198 115.737 119.914 0.035 0.000 3.176 383 V HA 0.578 4.704 4.120 0.011 0.000 0.332 383 V C 0.901 176.972 176.094 -0.038 0.000 1.414 383 V CA 0.108 62.413 62.300 0.008 0.000 1.133 383 V CB 0.080 31.916 31.823 0.023 0.000 1.088 383 V HN 0.306 nan 8.190 nan 0.000 0.473 384 G N 0.742 109.505 108.800 -0.061 0.000 2.141 384 G HA2 -0.292 3.674 3.960 0.011 0.000 0.242 384 G HA3 -0.292 3.674 3.960 0.011 0.000 0.242 384 G C 0.131 174.925 174.900 -0.177 0.000 0.982 384 G CA 0.459 45.470 45.100 -0.149 0.000 0.662 384 G HN 0.842 nan 8.290 nan 0.000 0.527 385 K N 0.185 120.508 120.400 -0.128 0.000 2.143 385 K HA 0.721 5.047 4.320 0.011 0.000 0.272 385 K C 0.187 176.630 176.600 -0.262 0.000 1.001 385 K CA -0.810 55.345 56.287 -0.219 0.000 0.915 385 K CB 0.486 32.863 32.500 -0.204 0.000 1.047 385 K HN 0.159 nan 8.250 nan 0.000 0.458 386 L N 4.540 125.503 121.223 -0.433 0.000 2.317 386 L HA 0.395 4.741 4.340 0.011 0.000 0.281 386 L C -1.051 175.469 176.870 -0.584 0.000 1.024 386 L CA -0.972 53.608 54.840 -0.433 0.000 0.810 386 L CB 1.041 42.727 42.059 -0.621 0.000 1.240 386 L HN 0.654 nan 8.230 nan 0.000 0.427 387 Y N 1.844 121.897 120.300 -0.413 0.000 2.377 387 Y HA 0.572 5.128 4.550 0.010 0.000 0.339 387 Y C -0.215 175.301 175.900 -0.640 0.000 1.011 387 Y CA -0.792 56.919 58.100 -0.648 0.000 1.093 387 Y CB 2.213 40.124 38.460 -0.916 0.000 1.201 387 Y HN 0.111 nan 8.280 nan 0.000 0.455 388 V N 3.015 122.613 119.914 -0.526 0.000 2.531 388 V HA 0.311 4.438 4.120 0.011 0.000 0.301 388 V C -1.036 174.889 176.094 -0.281 0.000 1.034 388 V CA -1.170 60.999 62.300 -0.218 0.000 0.865 388 V CB 1.481 33.277 31.823 -0.045 0.000 0.995 388 V HN 0.718 nan 8.190 nan 0.000 0.424 389 W N 2.127 123.401 121.300 -0.043 0.000 2.529 389 W HA 0.372 5.038 4.660 0.010 0.000 0.321 389 W C -0.349 176.076 176.519 -0.156 0.000 1.047 389 W CA -0.562 56.682 57.345 -0.169 0.000 1.216 389 W CB 1.984 31.191 29.460 -0.422 0.000 1.357 389 W HN 0.557 nan 8.180 nan 0.000 0.489 390 D N 3.238 123.655 120.400 0.028 0.000 2.336 390 D HA 0.171 4.817 4.640 0.011 0.000 0.249 390 D C 0.422 176.690 176.300 -0.054 0.000 1.213 390 D CA 0.127 54.080 54.000 -0.078 0.000 0.870 390 D CB 0.848 41.574 40.800 -0.123 0.000 1.076 390 D HN 0.293 nan 8.370 nan 0.000 0.483 391 L N 2.850 124.041 121.223 -0.054 0.000 2.653 391 L HA 0.195 4.542 4.340 0.011 0.000 0.231 391 L C 0.879 177.735 176.870 -0.024 0.000 1.153 391 L CA -0.059 54.762 54.840 -0.032 0.000 0.933 391 L CB -0.023 42.035 42.059 -0.002 0.000 1.175 391 L HN 0.327 nan 8.230 nan 0.000 0.473 392 E N 2.006 122.175 120.200 -0.051 0.000 2.148 392 E HA 0.206 4.562 4.350 0.011 0.000 0.308 392 E C -0.586 176.000 176.600 -0.024 0.000 1.278 392 E CA -0.143 56.231 56.400 -0.043 0.000 1.368 392 E CB -0.108 29.547 29.700 -0.075 0.000 1.229 392 E HN 0.191 nan 8.360 nan 0.000 0.494 393 V N -0.994 118.911 119.914 -0.014 0.000 3.181 393 V HA 0.407 4.533 4.120 0.011 0.000 0.308 393 V C 0.691 176.780 176.094 -0.008 0.000 1.214 393 V CA -0.898 61.394 62.300 -0.013 0.000 1.053 393 V CB 1.952 33.761 31.823 -0.023 0.000 1.069 393 V HN 0.289 nan 8.190 nan 0.000 0.441 394 E N 0.292 120.485 120.200 -0.012 0.000 2.216 394 E HA 0.122 4.478 4.350 0.011 0.000 0.192 394 E C -0.231 176.378 176.600 0.015 0.000 0.988 394 E CA 0.989 57.390 56.400 0.002 0.000 0.834 394 E CB 0.099 29.801 29.700 0.004 0.000 0.772 394 E HN 0.794 nan 8.360 nan 0.000 0.479 395 D N -0.950 119.451 120.400 0.001 0.000 2.581 395 D HA 0.134 4.781 4.640 0.011 0.000 0.232 395 D C -2.117 174.220 176.300 0.062 0.000 1.143 395 D CA -1.783 52.248 54.000 0.052 0.000 0.881 395 D CB 2.063 42.929 40.800 0.110 0.000 1.500 395 D HN -0.304 nan 8.370 nan 0.000 0.458 396 P HA -0.128 nan 4.420 nan 0.000 0.218 396 P C 1.228 178.720 177.300 0.320 0.000 1.149 396 P CA 1.169 64.399 63.100 0.216 0.000 0.817 396 P CB -0.014 31.782 31.700 0.159 0.000 0.785 397 H N -0.419 118.754 119.070 0.171 0.000 2.559 397 H HA 0.123 4.686 4.556 0.011 0.000 0.273 397 H C 0.713 176.169 175.328 0.214 0.000 1.000 397 H CA 0.787 56.962 56.048 0.211 0.000 1.195 397 H CB -0.406 29.413 29.762 0.096 0.000 1.368 397 H HN 0.132 nan 8.280 nan 0.000 0.592 398 K N 1.031 121.273 120.400 -0.263 0.000 2.437 398 K HA 0.318 4.645 4.320 0.011 0.000 0.198 398 K C 0.633 177.214 176.600 -0.032 0.000 1.024 398 K CA 0.140 56.309 56.287 -0.198 0.000 1.148 398 K CB 0.613 32.959 32.500 -0.257 0.000 0.860 398 K HN 0.255 nan 8.250 nan 0.000 0.515 399 A N 2.017 124.848 122.820 0.018 0.000 2.561 399 A HA -0.005 4.322 4.320 0.011 0.000 0.234 399 A C -0.301 177.298 177.584 0.025 0.000 1.055 399 A CA 0.396 52.392 52.037 -0.069 0.000 0.756 399 A CB 0.120 18.845 19.000 -0.459 0.000 0.986 399 A HN 0.209 nan 8.150 nan 0.000 0.505 400 K N 1.276 121.699 120.400 0.039 0.000 2.265 400 K HA 0.416 4.742 4.320 0.011 0.000 0.267 400 K C -0.811 175.804 176.600 0.026 0.000 0.994 400 K CA -0.349 55.974 56.287 0.059 0.000 0.860 400 K CB 1.593 34.133 32.500 0.066 0.000 1.099 400 K HN 0.664 nan 8.250 nan 0.000 0.448 401 C N 2.669 121.952 119.300 -0.029 0.000 2.341 401 C HA 0.559 5.026 4.460 0.011 0.000 0.338 401 C C -0.098 174.779 174.990 -0.189 0.000 1.257 401 C CA 0.060 58.902 59.018 -0.293 0.000 1.883 401 C CB 0.514 28.066 27.740 -0.314 0.000 2.334 401 C HN 0.788 nan 8.230 nan 0.000 0.524 402 T N 3.580 117.984 114.554 -0.249 0.000 2.893 402 T HA 0.707 5.064 4.350 0.011 0.000 0.291 402 T C -0.390 174.135 174.700 -0.291 0.000 1.028 402 T CA -0.240 61.765 62.100 -0.158 0.000 0.995 402 T CB 1.782 70.638 68.868 -0.020 0.000 1.051 402 T HN 0.839 nan 8.240 nan 0.000 0.470 403 T N 0.909 115.293 114.554 -0.284 0.000 2.887 403 T HA 0.803 5.160 4.350 0.011 0.000 0.288 403 T C -0.848 173.637 174.700 -0.359 0.000 1.021 403 T CA -0.908 60.928 62.100 -0.441 0.000 1.000 403 T CB 0.840 69.394 68.868 -0.523 0.000 1.034 403 T HN 0.370 nan 8.240 nan 0.000 0.467 404 L N 2.758 123.684 121.223 -0.494 0.000 2.376 404 L HA 0.716 5.062 4.340 0.011 0.000 0.275 404 L C 0.085 176.714 176.870 -0.402 0.000 0.987 404 L CA -0.783 53.729 54.840 -0.546 0.000 0.828 404 L CB 2.244 43.599 42.059 -1.174 0.000 1.249 404 L HN 1.081 nan 8.230 nan 0.000 0.409 405 T N -1.710 112.820 114.554 -0.040 0.000 2.896 405 T HA 0.631 4.988 4.350 0.011 0.000 0.297 405 T C -1.173 173.723 174.700 0.326 0.000 1.108 405 T CA -0.885 61.255 62.100 0.066 0.000 1.004 405 T CB 2.280 71.130 68.868 -0.030 0.000 1.159 405 T HN 0.631 nan 8.240 nan 0.000 0.499 406 H N 0.194 119.327 119.070 0.106 0.000 2.856 406 H HA 0.380 4.943 4.556 0.011 0.000 0.355 406 H C 1.238 176.548 175.328 -0.030 0.000 1.079 406 H CA -0.717 55.370 56.048 0.065 0.000 1.240 406 H CB 1.334 31.075 29.762 -0.035 0.000 1.701 406 H HN 0.901 nan 8.280 nan 0.000 0.527 407 H N 3.747 122.673 119.070 -0.241 0.000 2.518 407 H HA -0.012 4.551 4.556 0.011 0.000 0.289 407 H C 0.141 175.521 175.328 0.086 0.000 1.051 407 H CA 0.775 56.781 56.048 -0.070 0.000 1.280 407 H CB 0.326 30.021 29.762 -0.112 0.000 1.380 407 H HN 0.387 nan 8.280 nan 0.000 0.566 408 K N 0.362 120.704 120.400 -0.096 0.000 2.374 408 K HA 0.097 4.423 4.320 0.011 0.000 0.196 408 K C 0.074 176.675 176.600 0.002 0.000 1.023 408 K CA -0.021 56.273 56.287 0.012 0.000 1.103 408 K CB 0.196 32.779 32.500 0.137 0.000 0.848 408 K HN 0.172 nan 8.250 nan 0.000 0.528 409 C N 1.336 120.440 119.300 -0.327 0.000 2.176 409 C HA 0.561 5.028 4.460 0.011 0.000 0.329 409 C C 1.232 176.017 174.990 -0.342 0.000 1.113 409 C CA -0.495 58.023 59.018 -0.833 0.000 1.562 409 C CB -0.967 25.900 27.740 -1.454 0.000 2.040 409 C HN 0.582 nan 8.230 nan 0.000 0.460 410 G N 3.427 112.131 108.800 -0.159 0.000 3.441 410 G HA2 0.520 4.487 3.960 0.011 0.000 0.263 410 G HA3 0.520 4.487 3.960 0.011 0.000 0.263 410 G C 0.437 175.311 174.900 -0.043 0.000 1.014 410 G CA 0.724 45.778 45.100 -0.077 0.000 0.833 410 G HN 0.954 nan 8.290 nan 0.000 0.514 411 A N 0.283 123.081 122.820 -0.036 0.000 2.256 411 A HA 0.846 5.172 4.320 0.011 0.000 0.318 411 A C 0.613 178.191 177.584 -0.010 0.000 1.103 411 A CA 0.083 52.122 52.037 0.003 0.000 0.860 411 A CB 0.717 19.744 19.000 0.045 0.000 1.182 411 A HN 0.975 nan 8.150 nan 0.000 0.501 412 A N 0.380 123.206 122.820 0.009 0.000 2.488 412 A HA 0.488 4.814 4.320 0.011 0.000 0.249 412 A C -0.093 177.502 177.584 0.018 0.000 1.083 412 A CA -0.003 52.044 52.037 0.016 0.000 0.768 412 A CB -0.478 18.538 19.000 0.028 0.000 1.017 412 A HN 0.632 nan 8.150 nan 0.000 0.496 413 I N 3.681 124.258 120.570 0.013 0.000 2.312 413 I HA 0.203 4.379 4.170 0.011 0.000 0.291 413 I C 1.217 177.359 176.117 0.040 0.000 1.031 413 I CA -0.433 60.878 61.300 0.019 0.000 1.293 413 I CB 1.075 39.065 38.000 -0.017 0.000 1.403 413 I HN 0.738 nan 8.210 nan 0.000 0.484 414 R N 3.782 124.319 120.500 0.061 0.000 2.140 414 R HA 0.193 4.539 4.340 0.011 0.000 0.213 414 R C 0.318 176.650 176.300 0.054 0.000 1.059 414 R CA 0.563 56.719 56.100 0.094 0.000 1.000 414 R CB 0.214 30.622 30.300 0.179 0.000 0.910 414 R HN 0.656 nan 8.270 nan 0.000 0.455 415 Q N -0.337 119.491 119.800 0.048 0.000 2.472 415 Q HA 0.209 4.556 4.340 0.011 0.000 0.281 415 Q C -1.485 174.521 176.000 0.010 0.000 0.997 415 Q CA -0.414 55.403 55.803 0.022 0.000 0.828 415 Q CB 2.254 31.014 28.738 0.036 0.000 1.443 415 Q HN 0.113 nan 8.270 nan 0.000 0.390 416 T N -1.229 113.320 114.554 -0.009 0.000 2.930 416 T HA 0.827 5.184 4.350 0.011 0.000 0.290 416 T C -0.665 174.017 174.700 -0.030 0.000 1.052 416 T CA -0.745 61.313 62.100 -0.070 0.000 1.017 416 T CB 1.794 70.568 68.868 -0.157 0.000 1.137 416 T HN 0.365 nan 8.240 nan 0.000 0.511 417 S N 0.000 115.669 115.700 -0.053 0.000 2.546 417 S HA 0.655 5.132 4.470 0.011 0.000 0.272 417 S C -1.736 172.989 174.600 0.208 0.000 1.140 417 S CA -0.820 57.477 58.200 0.162 0.000 0.920 417 S CB 0.494 63.844 63.200 0.251 0.000 1.083 417 S HN 0.541 nan 8.310 nan 0.000 0.476 418 F N 2.896 123.110 119.950 0.439 0.000 2.379 418 F HA 0.477 5.010 4.527 0.010 0.000 0.332 418 F C 1.326 177.245 175.800 0.199 0.000 1.096 418 F CA -0.331 57.858 58.000 0.315 0.000 1.105 418 F CB 1.504 40.685 39.000 0.301 0.000 1.189 418 F HN 0.632 nan 8.300 nan 0.000 0.515 419 S N 2.131 117.612 115.700 -0.364 0.000 2.589 419 S HA 0.174 4.651 4.470 0.011 0.000 0.265 419 S C 1.334 175.811 174.600 -0.205 0.000 1.342 419 S CA -0.675 57.074 58.200 -0.752 0.000 1.005 419 S CB 0.867 63.521 63.200 -0.910 0.000 0.909 419 S HN 0.808 nan 8.310 nan 0.000 0.555 420 R N 0.642 120.905 120.500 -0.395 0.000 2.152 420 R HA -0.122 4.224 4.340 0.011 0.000 0.232 420 R C 0.859 176.859 176.300 -0.500 0.000 1.117 420 R CA 1.790 57.376 56.100 -0.858 0.000 0.981 420 R CB -0.521 29.290 30.300 -0.814 0.000 0.870 420 R HN 0.928 nan 8.270 nan 0.000 0.451 421 D N -1.284 118.954 120.400 -0.271 0.000 2.340 421 D HA 0.008 4.654 4.640 0.011 0.000 0.220 421 D C 0.107 176.381 176.300 -0.043 0.000 1.039 421 D CA 0.400 54.323 54.000 -0.129 0.000 0.866 421 D CB 0.292 41.032 40.800 -0.100 0.000 0.913 421 D HN 0.021 nan 8.370 nan 0.000 0.523 422 S N -1.560 114.126 115.700 -0.024 0.000 3.261 422 S HA -0.251 4.226 4.470 0.011 0.000 0.287 422 S C 1.277 176.009 174.600 0.219 0.000 1.281 422 S CA 0.959 59.219 58.200 0.101 0.000 1.053 422 S CB -2.414 60.803 63.200 0.027 0.000 1.251 422 S HN 0.631 nan 8.310 nan 0.000 0.659 423 S N -0.213 115.564 115.700 0.128 0.000 2.528 423 S HA 0.425 4.901 4.470 0.011 0.000 0.219 423 S C 0.453 175.216 174.600 0.272 0.000 0.985 423 S CA -0.105 58.184 58.200 0.147 0.000 0.914 423 S CB 0.026 63.262 63.200 0.060 0.000 0.776 423 S HN 0.647 nan 8.310 nan 0.000 0.526 424 I N 1.422 122.152 120.570 0.267 0.000 2.582 424 I HA 0.502 4.678 4.170 0.011 0.000 0.292 424 I C -1.521 174.776 176.117 0.300 0.000 1.066 424 I CA -1.095 60.388 61.300 0.306 0.000 1.053 424 I CB 2.278 40.396 38.000 0.198 0.000 1.241 424 I HN 0.092 nan 8.210 nan 0.000 0.421 425 L N 7.387 128.746 121.223 0.227 0.000 2.349 425 L HA 0.610 4.956 4.340 0.011 0.000 0.278 425 L C -1.099 175.791 176.870 0.033 0.000 0.996 425 L CA -0.237 54.524 54.840 -0.132 0.000 0.825 425 L CB 1.232 42.868 42.059 -0.705 0.000 1.243 425 L HN 0.317 nan 8.230 nan 0.000 0.412 426 I N 4.219 124.793 120.570 0.007 0.000 2.460 426 I HA 0.705 4.881 4.170 0.011 0.000 0.298 426 I C 0.137 176.201 176.117 -0.088 0.000 0.989 426 I CA -0.572 60.663 61.300 -0.110 0.000 1.173 426 I CB 1.587 39.247 38.000 -0.566 0.000 1.338 426 I HN 0.799 nan 8.210 nan 0.000 0.456 427 A N 5.926 128.767 122.820 0.036 0.000 2.355 427 A HA 0.792 5.119 4.320 0.011 0.000 0.317 427 A C -0.635 177.028 177.584 0.131 0.000 1.094 427 A CA -0.517 51.558 52.037 0.064 0.000 0.764 427 A CB 1.758 20.815 19.000 0.096 0.000 1.230 427 A HN 0.566 nan 8.150 nan 0.000 0.448 428 V N -1.231 118.740 119.914 0.094 0.000 2.864 428 V HA 0.864 4.991 4.120 0.011 0.000 0.314 428 V C -0.277 175.886 176.094 0.115 0.000 1.073 428 V CA -0.843 61.529 62.300 0.120 0.000 0.956 428 V CB 0.879 32.756 31.823 0.090 0.000 1.023 428 V HN 1.021 nan 8.190 nan 0.000 0.435 429 C N 2.217 121.588 119.300 0.119 0.000 2.848 429 C HA 0.535 5.001 4.460 0.011 0.000 0.317 429 C C 1.213 176.213 174.990 0.017 0.000 1.260 429 C CA -0.220 58.852 59.018 0.089 0.000 1.656 429 C CB 1.834 29.675 27.740 0.168 0.000 2.174 429 C HN 1.031 nan 8.230 nan 0.000 0.479 430 D N 0.908 121.302 120.400 -0.010 0.000 2.310 430 D HA -0.086 4.561 4.640 0.011 0.000 0.212 430 D C 1.276 177.557 176.300 -0.033 0.000 0.965 430 D CA 1.244 55.205 54.000 -0.065 0.000 0.879 430 D CB -0.079 40.700 40.800 -0.036 0.000 0.921 430 D HN 0.751 nan 8.370 nan 0.000 0.510 431 D N -0.896 119.513 120.400 0.015 0.000 2.325 431 D HA 0.213 4.859 4.640 0.011 0.000 0.225 431 D C 0.826 177.130 176.300 0.006 0.000 1.096 431 D CA 0.481 54.493 54.000 0.020 0.000 0.844 431 D CB -0.131 40.697 40.800 0.047 0.000 0.925 431 D HN 0.005 nan 8.370 nan 0.000 0.513 432 A N -0.166 122.659 122.820 0.008 0.000 2.952 432 A HA -0.178 4.148 4.320 0.011 0.000 0.252 432 A C 0.793 178.356 177.584 -0.036 0.000 1.323 432 A CA 0.844 52.870 52.037 -0.019 0.000 0.957 432 A CB -2.604 16.283 19.000 -0.187 0.000 1.130 432 A HN 0.777 nan 8.150 nan 0.000 0.799 433 S N -0.845 114.870 115.700 0.024 0.000 2.632 433 S HA 0.819 5.295 4.470 0.011 0.000 0.271 433 S C -0.057 174.528 174.600 -0.024 0.000 1.260 433 S CA -0.251 57.933 58.200 -0.026 0.000 1.010 433 S CB 1.772 65.034 63.200 0.104 0.000 0.965 433 S HN 0.812 nan 8.310 nan 0.000 0.534 434 I N 1.094 121.484 120.570 -0.300 0.000 2.582 434 I HA 0.466 4.643 4.170 0.011 0.000 0.292 434 I C -1.526 174.234 176.117 -0.595 0.000 1.066 434 I CA -0.521 60.625 61.300 -0.257 0.000 1.053 434 I CB 1.878 39.719 38.000 -0.265 0.000 1.241 434 I HN 0.705 nan 8.210 nan 0.000 0.421 435 W N 5.048 126.287 121.300 -0.101 0.000 2.839 435 W HA 0.584 5.250 4.660 0.011 0.000 0.334 435 W C -0.345 176.123 176.519 -0.085 0.000 1.064 435 W CA -0.581 56.702 57.345 -0.103 0.000 1.236 435 W CB 1.596 31.089 29.460 0.054 0.000 1.405 435 W HN 0.246 nan 8.180 nan 0.000 0.478 436 R N 2.396 122.852 120.500 -0.073 0.000 2.437 436 R HA 0.531 4.877 4.340 0.011 0.000 0.310 436 R C -1.605 174.635 176.300 -0.101 0.000 0.955 436 R CA -0.508 55.582 56.100 -0.016 0.000 0.851 436 R CB 0.944 31.223 30.300 -0.035 0.000 1.161 436 R HN 0.605 nan 8.270 nan 0.000 0.446 437 W N 3.083 124.433 121.300 0.084 0.000 2.587 437 W HA 0.344 5.010 4.660 0.010 0.000 0.324 437 W C -0.762 175.954 176.519 0.328 0.000 1.040 437 W CA -0.402 57.044 57.345 0.169 0.000 1.222 437 W CB 1.964 31.445 29.460 0.034 0.000 1.381 437 W HN 0.455 nan 8.180 nan 0.000 0.483 438 D N 1.769 122.480 120.400 0.518 0.000 2.248 438 D HA 0.389 5.036 4.640 0.011 0.000 0.246 438 D C 0.055 176.565 176.300 0.350 0.000 1.027 438 D CA -0.846 53.407 54.000 0.422 0.000 0.853 438 D CB 1.558 42.485 40.800 0.210 0.000 1.243 438 D HN 0.150 nan 8.370 nan 0.000 0.462 439 R N 0.000 120.573 120.500 0.121 0.000 2.786 439 R HA 0.000 4.346 4.340 0.011 0.000 0.208 439 R CA 0.000 55.896 56.100 -0.341 0.000 0.921 439 R CB 0.000 30.004 30.300 -0.493 0.000 0.687 439 R HN 0.000 nan 8.270 nan 0.000 0.535