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 2f6g_1_A DATA FIRST_RESID 90 DATA SEQUENCE KTIRIGFVGS LLFGLLPRII HLYRQAHPNL RIELYEMGTK AQTEALKEGR DATA SEQUENCE IDAGFGRLKI SDPAIKRTLL RNERLMVAVH ASHPLNQMKD KGVHLNDLID DATA SEQUENCE EKILLYPSSP KPNFSTHVMN IFSDHGLEPT KINEVREVQL ALGLVAAGEG DATA SEQUENCE ISLVPASTQS IQLFNLSYVP LLDPDAITPI YIAVRNMEES TYIYSLYETI DATA SEQUENCE RQIYAYEGFT EPPNWL 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 90 K HA 0.000 nan 4.320 nan 0.000 0.191 90 K C 0.000 176.512 176.600 -0.146 0.000 0.988 90 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 90 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 91 T N 2.124 116.595 114.554 -0.140 0.000 2.906 91 T HA 0.428 4.781 4.350 0.004 0.000 0.302 91 T C -0.831 173.802 174.700 -0.112 0.000 1.002 91 T CA -0.540 61.498 62.100 -0.104 0.000 0.988 91 T CB 1.279 70.131 68.868 -0.027 0.000 0.972 91 T HN 0.302 nan 8.240 nan 0.000 0.447 92 I N 3.451 123.942 120.570 -0.132 0.000 2.395 92 I HA 0.429 4.601 4.170 0.004 0.000 0.289 92 I C -0.112 176.032 176.117 0.045 0.000 1.023 92 I CA -0.421 60.845 61.300 -0.056 0.000 1.350 92 I CB 0.407 38.384 38.000 -0.038 0.000 1.409 92 I HN 0.466 nan 8.210 nan 0.000 0.507 93 R N 7.686 128.240 120.500 0.090 0.000 2.360 93 R HA 0.610 4.953 4.340 0.004 0.000 0.318 93 R C -1.210 175.210 176.300 0.200 0.000 0.950 93 R CA -0.585 55.634 56.100 0.200 0.000 0.837 93 R CB 1.318 31.745 30.300 0.212 0.000 1.165 93 R HN 0.568 nan 8.270 nan 0.000 0.458 94 I N 1.800 122.529 120.570 0.265 0.000 2.389 94 I HA 0.368 4.540 4.170 0.004 0.000 0.288 94 I C 0.564 176.929 176.117 0.413 0.000 0.999 94 I CA -0.669 60.803 61.300 0.287 0.000 1.129 94 I CB 2.178 40.334 38.000 0.260 0.000 1.288 94 I HN 0.628 nan 8.210 nan 0.000 0.444 95 G N 5.871 114.881 108.800 0.350 0.000 2.389 95 G HA2 0.724 4.687 3.960 0.004 0.000 0.317 95 G HA3 0.724 4.687 3.960 0.004 0.000 0.317 95 G C -1.114 174.046 174.900 0.432 0.000 1.137 95 G CA -0.300 44.983 45.100 0.305 0.000 0.870 95 G HN 0.571 nan 8.290 nan 0.000 0.496 96 F N 0.523 120.584 119.950 0.185 0.000 2.628 96 F HA 0.624 5.153 4.527 0.003 0.000 0.309 96 F C -0.877 174.987 175.800 0.107 0.000 1.108 96 F CA -1.557 56.547 58.000 0.175 0.000 0.971 96 F CB 1.288 40.347 39.000 0.098 0.000 1.279 96 F HN 0.511 nan 8.300 nan 0.000 0.441 97 V N 3.639 123.655 119.914 0.170 0.000 2.686 97 V HA 0.436 4.558 4.120 0.004 0.000 0.295 97 V C 1.316 177.504 176.094 0.158 0.000 1.055 97 V CA 0.925 63.269 62.300 0.073 0.000 1.050 97 V CB 1.294 33.181 31.823 0.107 0.000 0.984 97 V HN 1.124 nan 8.190 nan 0.000 0.482 98 G N 3.538 112.379 108.800 0.068 0.000 2.450 98 G HA2 -0.260 3.702 3.960 0.004 0.000 0.220 98 G HA3 -0.260 3.702 3.960 0.004 0.000 0.220 98 G C 1.624 176.578 174.900 0.090 0.000 1.130 98 G CA 1.239 46.402 45.100 0.105 0.000 0.760 98 G HN 1.123 nan 8.290 nan 0.000 0.557 99 S N 0.490 116.265 115.700 0.125 0.000 2.442 99 S HA 0.030 4.502 4.470 0.004 0.000 0.236 99 S C 2.177 176.857 174.600 0.134 0.000 1.007 99 S CA 0.826 59.129 58.200 0.172 0.000 0.965 99 S CB -0.321 62.934 63.200 0.092 0.000 0.773 99 S HN 0.311 nan 8.310 nan 0.000 0.504 100 L N 0.554 121.834 121.223 0.095 0.000 2.465 100 L HA 0.145 4.487 4.340 0.004 0.000 0.224 100 L C 2.091 178.912 176.870 -0.082 0.000 1.145 100 L CA 0.393 55.256 54.840 0.038 0.000 0.834 100 L CB -0.566 41.529 42.059 0.061 0.000 0.944 100 L HN 0.332 nan 8.230 nan 0.000 0.451 101 L N -1.267 119.848 121.223 -0.181 0.000 2.275 101 L HA -0.151 4.191 4.340 0.004 0.000 0.215 101 L C 1.853 178.496 176.870 -0.378 0.000 1.119 101 L CA 1.000 55.623 54.840 -0.361 0.000 0.790 101 L CB -0.313 41.467 42.059 -0.465 0.000 0.919 101 L HN 0.212 nan 8.230 nan 0.000 0.443 102 F N -0.518 119.409 119.950 -0.038 0.000 2.789 102 F HA 0.164 4.694 4.527 0.004 0.000 0.300 102 F C 1.731 177.498 175.800 -0.056 0.000 1.132 102 F CA 0.129 58.100 58.000 -0.048 0.000 1.404 102 F CB -0.557 38.414 39.000 -0.049 0.000 1.114 102 F HN -0.069 nan 8.300 nan 0.000 0.584 103 G N -0.470 108.373 108.800 0.072 0.000 3.019 103 G HA2 0.347 4.310 3.960 0.004 0.000 0.152 103 G HA3 0.347 4.310 3.960 0.004 0.000 0.152 103 G C 0.418 175.315 174.900 -0.006 0.000 1.320 103 G CA -0.322 44.798 45.100 0.033 0.000 1.013 103 G HN -0.060 nan 8.290 nan 0.000 0.593 104 L N 0.158 121.383 121.223 0.005 0.000 2.478 104 L HA 0.193 4.536 4.340 0.004 0.000 0.223 104 L C 2.460 179.304 176.870 -0.043 0.000 1.140 104 L CA 0.376 55.228 54.840 0.019 0.000 0.842 104 L CB -0.742 41.380 42.059 0.106 0.000 0.953 104 L HN 0.364 nan 8.230 nan 0.000 0.452 105 L N 0.937 122.080 121.223 -0.134 0.000 2.012 105 L HA -0.115 4.227 4.340 0.004 0.000 0.210 105 L C -0.404 176.309 176.870 -0.261 0.000 1.073 105 L CA 2.223 56.887 54.840 -0.293 0.000 0.748 105 L CB -1.626 40.169 42.059 -0.441 0.000 0.891 105 L HN 0.169 nan 8.230 nan 0.000 0.431 106 P HA -0.205 nan 4.420 nan 0.000 0.215 106 P C 1.370 178.624 177.300 -0.078 0.000 1.157 106 P CA 2.064 65.060 63.100 -0.174 0.000 0.874 106 P CB -0.229 31.375 31.700 -0.161 0.000 0.790 107 R N -0.467 120.000 120.500 -0.055 0.000 2.148 107 R HA -0.026 4.316 4.340 0.004 0.000 0.227 107 R C 2.105 178.432 176.300 0.046 0.000 1.103 107 R CA 1.320 57.419 56.100 -0.001 0.000 0.983 107 R CB -1.598 28.686 30.300 -0.028 0.000 0.874 107 R HN 0.168 nan 8.270 nan 0.000 0.451 108 I N 1.035 121.610 120.570 0.009 0.000 2.202 108 I HA -0.222 3.951 4.170 0.004 0.000 0.242 108 I C 2.286 178.429 176.117 0.044 0.000 1.091 108 I CA 1.407 62.724 61.300 0.027 0.000 1.368 108 I CB -0.196 37.788 38.000 -0.027 0.000 1.058 108 I HN 0.113 nan 8.210 nan 0.000 0.410 109 I N -0.197 120.360 120.570 -0.021 0.000 2.286 109 I HA -0.332 3.840 4.170 0.004 0.000 0.248 109 I C 2.690 178.875 176.117 0.112 0.000 1.115 109 I CA 1.290 62.607 61.300 0.027 0.000 1.392 109 I CB -0.667 37.286 38.000 -0.078 0.000 1.065 109 I HN 0.357 nan 8.210 nan 0.000 0.418 110 H N 1.014 120.085 119.070 0.003 0.000 2.321 110 H HA -0.195 4.363 4.556 0.004 0.000 0.300 110 H C 2.213 177.561 175.328 0.033 0.000 1.087 110 H CA 1.786 57.837 56.048 0.005 0.000 1.319 110 H CB 0.051 29.796 29.762 -0.029 0.000 1.379 110 H HN 0.221 nan 8.280 nan 0.000 0.501 111 L N 0.567 121.819 121.223 0.048 0.000 2.093 111 L HA -0.174 4.168 4.340 0.004 0.000 0.208 111 L C 2.374 179.270 176.870 0.044 0.000 1.085 111 L CA 1.520 56.366 54.840 0.009 0.000 0.755 111 L CB -1.121 40.982 42.059 0.074 0.000 0.904 111 L HN 0.233 nan 8.230 nan 0.000 0.435 112 Y N 0.292 120.593 120.300 0.003 0.000 2.181 112 Y HA -0.231 4.321 4.550 0.003 0.000 0.288 112 Y C 2.659 178.614 175.900 0.092 0.000 1.146 112 Y CA 1.770 59.919 58.100 0.081 0.000 1.164 112 Y CB -0.118 38.389 38.460 0.078 0.000 0.982 112 Y HN 0.135 nan 8.280 nan 0.000 0.515 113 R N -0.436 120.085 120.500 0.035 0.000 2.092 113 R HA -0.161 4.181 4.340 0.004 0.000 0.231 113 R C 2.209 178.426 176.300 -0.137 0.000 1.119 113 R CA 1.386 57.449 56.100 -0.062 0.000 0.970 113 R CB -0.189 30.078 30.300 -0.055 0.000 0.864 113 R HN 0.376 nan 8.270 nan 0.000 0.440 114 Q N -0.070 119.608 119.800 -0.202 0.000 2.170 114 Q HA -0.061 4.282 4.340 0.004 0.000 0.203 114 Q C 1.898 177.794 176.000 -0.174 0.000 0.976 114 Q CA 1.597 57.282 55.803 -0.197 0.000 0.858 114 Q CB -0.087 28.520 28.738 -0.218 0.000 0.907 114 Q HN 0.340 nan 8.270 nan 0.000 0.433 115 A N 0.102 122.795 122.820 -0.211 0.000 2.169 115 A HA -0.048 4.274 4.320 0.004 0.000 0.212 115 A C 0.399 177.634 177.584 -0.582 0.000 1.153 115 A CA 0.369 52.194 52.037 -0.352 0.000 0.756 115 A CB 0.048 18.828 19.000 -0.367 0.000 0.813 115 A HN 0.238 nan 8.150 nan 0.000 0.471 116 H N -0.623 118.315 119.070 -0.221 0.000 2.429 116 H HA 0.172 4.730 4.556 0.003 0.000 0.231 116 H C -2.120 173.126 175.328 -0.136 0.000 1.416 116 H CA -1.173 54.760 56.048 -0.192 0.000 1.443 116 H CB 0.863 30.426 29.762 -0.332 0.000 1.591 116 H HN 0.309 nan 8.280 nan 0.000 0.507 117 P HA -0.086 nan 4.420 nan 0.000 0.219 117 P C 0.853 178.151 177.300 -0.004 0.000 1.150 117 P CA 0.808 63.893 63.100 -0.025 0.000 0.814 117 P CB 0.632 32.310 31.700 -0.036 0.000 0.787 118 N N -0.472 118.239 118.700 0.017 0.000 2.515 118 N HA 0.021 4.763 4.740 0.004 0.000 0.185 118 N C 0.601 176.117 175.510 0.010 0.000 1.109 118 N CA 0.192 53.257 53.050 0.024 0.000 0.903 118 N CB -0.473 38.042 38.487 0.047 0.000 0.969 118 N HN 0.204 nan 8.380 nan 0.000 0.450 119 L N 0.565 121.785 121.223 -0.005 0.000 2.325 119 L HA 0.349 4.691 4.340 0.004 0.000 0.279 119 L C 0.174 176.998 176.870 -0.078 0.000 1.054 119 L CA -0.661 54.118 54.840 -0.101 0.000 0.804 119 L CB 1.079 43.016 42.059 -0.204 0.000 1.200 119 L HN -0.129 nan 8.230 nan 0.000 0.436 120 R N 3.989 124.434 120.500 -0.092 0.000 2.215 120 R HA 0.509 4.851 4.340 0.004 0.000 0.336 120 R C -1.236 175.042 176.300 -0.037 0.000 0.996 120 R CA -0.530 55.540 56.100 -0.050 0.000 0.847 120 R CB 0.309 30.586 30.300 -0.038 0.000 1.127 120 R HN 0.586 nan 8.270 nan 0.000 0.465 121 I N 4.147 124.711 120.570 -0.010 0.000 2.291 121 I HA 0.127 4.299 4.170 0.004 0.000 0.292 121 I C -0.062 176.049 176.117 -0.010 0.000 1.064 121 I CA 0.197 61.510 61.300 0.022 0.000 1.269 121 I CB 1.358 39.398 38.000 0.067 0.000 1.418 121 I HN 0.478 nan 8.210 nan 0.000 0.485 122 E N 6.993 127.188 120.200 -0.007 0.000 2.081 122 E HA 0.416 4.768 4.350 0.004 0.000 0.281 122 E C -0.890 175.617 176.600 -0.155 0.000 0.986 122 E CA -0.520 55.809 56.400 -0.117 0.000 0.796 122 E CB 1.251 30.932 29.700 -0.033 0.000 1.085 122 E HN 0.451 nan 8.360 nan 0.000 0.398 123 L N 4.129 125.223 121.223 -0.214 0.000 2.275 123 L HA 0.371 4.713 4.340 0.004 0.000 0.288 123 L C -0.836 175.973 176.870 -0.102 0.000 1.046 123 L CA -0.615 54.230 54.840 0.008 0.000 0.805 123 L CB 0.337 42.434 42.059 0.063 0.000 1.193 123 L HN 0.494 nan 8.230 nan 0.000 0.426 124 Y N 1.508 121.968 120.300 0.268 0.000 2.350 124 Y HA 0.275 4.827 4.550 0.004 0.000 0.338 124 Y C 0.119 175.778 175.900 -0.402 0.000 0.961 124 Y CA -0.693 57.416 58.100 0.014 0.000 1.100 124 Y CB 1.857 40.316 38.460 -0.003 0.000 1.179 124 Y HN 0.490 nan 8.280 nan 0.000 0.454 125 E N 6.113 126.059 120.200 -0.424 0.000 2.152 125 E HA 0.508 4.860 4.350 0.004 0.000 0.285 125 E C -0.977 175.415 176.600 -0.346 0.000 1.043 125 E CA -0.355 55.556 56.400 -0.814 0.000 0.839 125 E CB 0.462 29.849 29.700 -0.521 0.000 1.069 125 E HN 0.723 nan 8.360 nan 0.000 0.399 126 M N 1.670 121.082 119.600 -0.314 0.000 2.562 126 M HA 0.509 4.992 4.480 0.004 0.000 0.281 126 M C -0.343 175.913 176.300 -0.074 0.000 1.195 126 M CA -1.056 54.166 55.300 -0.130 0.000 0.888 126 M CB 1.179 33.731 32.600 -0.080 0.000 1.731 126 M HN 0.342 nan 8.290 nan 0.000 0.493 127 G N 0.549 109.332 108.800 -0.028 0.000 2.572 127 G HA2 0.418 4.380 3.960 0.004 0.000 0.261 127 G HA3 0.418 4.380 3.960 0.004 0.000 0.261 127 G C 0.350 175.258 174.900 0.014 0.000 1.197 127 G CA -0.192 44.913 45.100 0.008 0.000 0.870 127 G HN 0.871 nan 8.290 nan 0.000 0.548 128 T N -0.170 114.403 114.554 0.031 0.000 2.759 128 T HA -0.161 4.191 4.350 0.004 0.000 0.269 128 T C 2.281 176.982 174.700 0.001 0.000 1.042 128 T CA 1.695 63.809 62.100 0.024 0.000 1.140 128 T CB -0.127 68.759 68.868 0.030 0.000 0.864 128 T HN 0.551 nan 8.240 nan 0.000 0.455 129 K N 0.646 121.048 120.400 0.002 0.000 2.097 129 K HA 0.052 4.374 4.320 0.004 0.000 0.205 129 K C 2.424 179.016 176.600 -0.014 0.000 1.050 129 K CA 1.031 57.314 56.287 -0.006 0.000 0.938 129 K CB -0.212 32.288 32.500 -0.000 0.000 0.718 129 K HN 0.287 nan 8.250 nan 0.000 0.442 130 A N 0.733 123.544 122.820 -0.015 0.000 1.968 130 A HA -0.156 4.167 4.320 0.004 0.000 0.217 130 A C 1.918 179.482 177.584 -0.033 0.000 1.169 130 A CA 1.126 53.147 52.037 -0.027 0.000 0.638 130 A CB -0.337 18.645 19.000 -0.031 0.000 0.812 130 A HN 0.398 nan 8.150 nan 0.000 0.446 131 Q N -0.721 119.066 119.800 -0.022 0.000 2.079 131 Q HA -0.117 4.225 4.340 0.004 0.000 0.200 131 Q C 2.155 178.139 176.000 -0.028 0.000 0.974 131 Q CA 1.899 57.690 55.803 -0.019 0.000 0.840 131 Q CB -0.422 28.318 28.738 0.003 0.000 0.898 131 Q HN 0.665 nan 8.270 nan 0.000 0.430 132 T N 1.307 115.844 114.554 -0.028 0.000 2.652 132 T HA -0.168 4.184 4.350 0.004 0.000 0.267 132 T C 1.571 176.251 174.700 -0.033 0.000 1.039 132 T CA 1.335 63.415 62.100 -0.033 0.000 1.153 132 T CB -0.193 68.655 68.868 -0.033 0.000 0.863 132 T HN 0.239 nan 8.240 nan 0.000 0.428 133 E N 1.274 121.454 120.200 -0.033 0.000 2.110 133 E HA -0.044 4.308 4.350 0.004 0.000 0.193 133 E C 2.556 179.130 176.600 -0.043 0.000 0.988 133 E CA 1.165 57.544 56.400 -0.035 0.000 0.804 133 E CB -0.577 29.103 29.700 -0.034 0.000 0.745 133 E HN 0.537 nan 8.360 nan 0.000 0.458 134 A N 1.067 123.856 122.820 -0.051 0.000 1.930 134 A HA -0.116 4.207 4.320 0.004 0.000 0.217 134 A C 2.395 179.946 177.584 -0.054 0.000 1.175 134 A CA 0.955 52.952 52.037 -0.068 0.000 0.627 134 A CB -0.638 18.310 19.000 -0.087 0.000 0.815 134 A HN 0.163 nan 8.150 nan 0.000 0.443 135 L N -0.625 120.573 121.223 -0.041 0.000 2.017 135 L HA -0.211 4.131 4.340 0.004 0.000 0.208 135 L C 2.629 179.481 176.870 -0.031 0.000 1.073 135 L CA 1.823 56.644 54.840 -0.033 0.000 0.745 135 L CB -0.407 41.634 42.059 -0.031 0.000 0.894 135 L HN 0.338 nan 8.230 nan 0.000 0.432 136 K N -0.047 120.335 120.400 -0.031 0.000 2.032 136 K HA -0.207 4.115 4.320 0.004 0.000 0.209 136 K C 1.991 178.575 176.600 -0.027 0.000 1.048 136 K CA 1.664 57.934 56.287 -0.027 0.000 0.927 136 K CB -0.176 32.309 32.500 -0.026 0.000 0.712 136 K HN 0.364 nan 8.250 nan 0.000 0.441 137 E N -0.778 119.402 120.200 -0.033 0.000 2.150 137 E HA -0.086 4.266 4.350 0.004 0.000 0.193 137 E C 1.003 177.582 176.600 -0.034 0.000 0.985 137 E CA 0.766 57.146 56.400 -0.034 0.000 0.814 137 E CB 0.133 29.808 29.700 -0.041 0.000 0.752 137 E HN 0.556 nan 8.360 nan 0.000 0.466 138 G N 0.743 109.521 108.800 -0.037 0.000 2.148 138 G HA2 -0.257 3.705 3.960 0.004 0.000 0.203 138 G HA3 -0.257 3.705 3.960 0.004 0.000 0.203 138 G C 0.770 175.642 174.900 -0.046 0.000 0.993 138 G CA 0.193 45.274 45.100 -0.032 0.000 0.661 138 G HN 0.121 nan 8.290 nan 0.000 0.518 139 R N -0.151 120.305 120.500 -0.075 0.000 2.148 139 R HA 0.240 4.582 4.340 0.004 0.000 0.223 139 R C 1.533 177.751 176.300 -0.137 0.000 1.088 139 R CA 1.531 57.553 56.100 -0.131 0.000 0.985 139 R CB -0.036 30.157 30.300 -0.180 0.000 0.880 139 R HN 0.770 nan 8.270 nan 0.000 0.451 140 I N -3.364 117.161 120.570 -0.074 0.000 2.828 140 I HA 0.357 4.530 4.170 0.004 0.000 0.302 140 I C -0.845 175.274 176.117 0.004 0.000 1.101 140 I CA -0.826 60.468 61.300 -0.011 0.000 1.031 140 I CB 2.621 40.629 38.000 0.013 0.000 1.231 140 I HN -0.271 nan 8.210 nan 0.000 0.427 141 D N 2.647 123.063 120.400 0.028 0.000 2.324 141 D HA 0.371 5.013 4.640 0.004 0.000 0.212 141 D C 0.428 176.727 176.300 -0.001 0.000 0.984 141 D CA 0.686 54.694 54.000 0.014 0.000 0.885 141 D CB 0.648 41.462 40.800 0.025 0.000 0.996 141 D HN 0.713 nan 8.370 nan 0.000 0.505 142 A N 0.012 122.835 122.820 0.006 0.000 2.435 142 A HA 0.761 5.083 4.320 0.004 0.000 0.304 142 A C -0.276 177.281 177.584 -0.045 0.000 1.064 142 A CA -0.504 51.498 52.037 -0.058 0.000 0.727 142 A CB 1.830 20.776 19.000 -0.091 0.000 1.284 142 A HN 0.081 nan 8.150 nan 0.000 0.415 143 G N 0.317 109.026 108.800 -0.152 0.000 2.666 143 G HA2 0.601 4.563 3.960 0.004 0.000 0.303 143 G HA3 0.601 4.563 3.960 0.004 0.000 0.303 143 G C -1.314 173.478 174.900 -0.179 0.000 1.412 143 G CA -0.358 44.711 45.100 -0.051 0.000 0.979 143 G HN 0.390 nan 8.290 nan 0.000 0.507 144 F N 1.935 121.961 119.950 0.126 0.000 2.385 144 F HA 0.683 5.212 4.527 0.004 0.000 0.360 144 F C 0.906 176.790 175.800 0.140 0.000 1.122 144 F CA -0.178 57.901 58.000 0.133 0.000 1.090 144 F CB 2.287 41.370 39.000 0.138 0.000 1.150 144 F HN 0.654 nan 8.300 nan 0.000 0.472 145 G N 2.276 111.242 108.800 0.276 0.000 2.866 145 G HA2 0.588 4.550 3.960 0.004 0.000 0.289 145 G HA3 0.588 4.550 3.960 0.004 0.000 0.289 145 G C -0.180 174.877 174.900 0.262 0.000 1.396 145 G CA -0.892 44.341 45.100 0.222 0.000 0.848 145 G HN 0.520 nan 8.290 nan 0.000 0.515 146 R N -0.956 119.672 120.500 0.215 0.000 2.549 146 R HA 0.254 4.597 4.340 0.004 0.000 0.344 146 R C -0.181 176.248 176.300 0.215 0.000 0.979 146 R CA -0.042 56.176 56.100 0.196 0.000 1.140 146 R CB 0.215 30.562 30.300 0.077 0.000 1.377 146 R HN 0.426 nan 8.270 nan 0.000 0.541 147 L N -1.644 119.695 121.223 0.193 0.000 2.350 147 L HA 0.587 4.930 4.340 0.004 0.000 0.260 147 L C -0.142 176.644 176.870 -0.140 0.000 1.015 147 L CA -1.232 53.669 54.840 0.100 0.000 0.821 147 L CB 1.692 43.788 42.059 0.061 0.000 1.370 147 L HN -0.113 nan 8.230 nan 0.000 0.416 148 K N 1.436 121.714 120.400 -0.204 0.000 2.965 148 K HA 0.409 4.731 4.320 0.004 0.000 0.216 148 K C -0.194 176.288 176.600 -0.196 0.000 1.164 148 K CA -0.398 55.643 56.287 -0.410 0.000 1.153 148 K CB -0.294 31.983 32.500 -0.371 0.000 1.045 148 K HN 0.721 nan 8.250 nan 0.000 0.460 149 I N -0.537 119.954 120.570 -0.131 0.000 2.725 149 I HA 0.015 4.187 4.170 0.004 0.000 0.296 149 I C 0.088 176.152 176.117 -0.089 0.000 1.155 149 I CA -0.258 60.995 61.300 -0.079 0.000 1.450 149 I CB 0.055 38.026 38.000 -0.048 0.000 1.478 149 I HN 0.153 nan 8.210 nan 0.000 0.642 150 S N 4.567 120.218 115.700 -0.082 0.000 2.579 150 S HA 0.124 4.596 4.470 0.004 0.000 0.275 150 S C -0.279 174.289 174.600 -0.052 0.000 1.345 150 S CA -0.125 58.031 58.200 -0.075 0.000 1.031 150 S CB 0.469 63.635 63.200 -0.057 0.000 0.892 150 S HN 0.855 nan 8.310 nan 0.000 0.529 151 D N 2.285 122.657 120.400 -0.048 0.000 2.937 151 D HA 0.287 4.929 4.640 0.004 0.000 0.215 151 D C -2.155 174.127 176.300 -0.029 0.000 1.274 151 D CA -1.360 52.619 54.000 -0.036 0.000 0.869 151 D CB 2.002 42.779 40.800 -0.038 0.000 1.675 151 D HN 0.178 nan 8.370 nan 0.000 0.538 152 P HA -0.101 nan 4.420 nan 0.000 0.216 152 P C 0.882 178.171 177.300 -0.018 0.000 1.154 152 P CA 1.274 64.363 63.100 -0.018 0.000 0.865 152 P CB 0.227 31.918 31.700 -0.015 0.000 0.789 153 A N -1.673 121.135 122.820 -0.020 0.000 2.238 153 A HA 0.088 4.410 4.320 0.004 0.000 0.208 153 A C 0.698 178.269 177.584 -0.021 0.000 1.177 153 A CA 0.517 52.542 52.037 -0.019 0.000 0.804 153 A CB -0.557 18.431 19.000 -0.020 0.000 0.823 153 A HN 0.055 nan 8.150 nan 0.000 0.482 154 I N -0.206 120.349 120.570 -0.025 0.000 2.436 154 I HA 0.305 4.478 4.170 0.004 0.000 0.289 154 I C -0.222 175.880 176.117 -0.024 0.000 1.010 154 I CA -0.554 60.729 61.300 -0.028 0.000 1.098 154 I CB 1.608 39.584 38.000 -0.040 0.000 1.266 154 I HN 0.085 nan 8.210 nan 0.000 0.434 155 K N 6.703 127.096 120.400 -0.012 0.000 2.281 155 K HA 0.425 4.747 4.320 0.004 0.000 0.272 155 K C -0.460 176.138 176.600 -0.003 0.000 1.048 155 K CA -0.520 55.767 56.287 0.001 0.000 0.898 155 K CB 0.951 33.466 32.500 0.025 0.000 1.128 155 K HN 0.552 nan 8.250 nan 0.000 0.460 156 R N 2.273 122.762 120.500 -0.019 0.000 2.460 156 R HA 0.321 4.663 4.340 0.004 0.000 0.303 156 R C -0.858 175.475 176.300 0.055 0.000 0.968 156 R CA -0.529 55.560 56.100 -0.017 0.000 0.889 156 R CB 2.048 32.273 30.300 -0.125 0.000 1.123 156 R HN 0.537 nan 8.270 nan 0.000 0.455 157 T N 3.525 118.134 114.554 0.091 0.000 2.812 157 T HA 0.199 4.551 4.350 0.004 0.000 0.282 157 T C -0.665 174.179 174.700 0.240 0.000 0.990 157 T CA -0.687 61.483 62.100 0.117 0.000 0.960 157 T CB 1.390 70.214 68.868 -0.073 0.000 0.948 157 T HN 0.254 nan 8.240 nan 0.000 0.438 158 L N 4.655 126.041 121.223 0.271 0.000 2.418 158 L HA 0.290 4.632 4.340 0.004 0.000 0.274 158 L C 0.703 177.667 176.870 0.155 0.000 1.135 158 L CA 0.271 55.148 54.840 0.062 0.000 0.870 158 L CB -0.150 41.909 42.059 0.000 0.000 1.154 158 L HN 0.730 nan 8.230 nan 0.000 0.462 159 L N 4.859 126.135 121.223 0.088 0.000 2.130 159 L HA 0.206 4.549 4.340 0.004 0.000 0.200 159 L C 0.846 177.781 176.870 0.109 0.000 1.075 159 L CA 0.505 55.498 54.840 0.255 0.000 0.768 159 L CB -0.299 41.886 42.059 0.209 0.000 0.933 159 L HN 0.770 nan 8.230 nan 0.000 0.451 160 R N -0.995 119.481 120.500 -0.039 0.000 2.728 160 R HA 0.273 4.615 4.340 0.004 0.000 0.274 160 R C -1.562 174.615 176.300 -0.205 0.000 1.032 160 R CA -0.734 55.255 56.100 -0.184 0.000 0.866 160 R CB 0.827 30.899 30.300 -0.381 0.000 1.263 160 R HN -0.115 nan 8.270 nan 0.000 0.475 161 N N 0.488 119.075 118.700 -0.189 0.000 2.426 161 N HA 0.102 4.845 4.740 0.004 0.000 0.257 161 N C -1.287 174.148 175.510 -0.124 0.000 1.002 161 N CA -0.567 52.403 53.050 -0.133 0.000 0.942 161 N CB 1.686 40.125 38.487 -0.081 0.000 1.112 161 N HN 0.457 nan 8.380 nan 0.000 0.499 162 E N 2.251 122.394 120.200 -0.094 0.000 2.283 162 E HA 0.163 4.515 4.350 0.004 0.000 0.278 162 E C -0.275 176.320 176.600 -0.009 0.000 1.027 162 E CA -0.858 55.502 56.400 -0.066 0.000 0.843 162 E CB 0.699 30.367 29.700 -0.054 0.000 1.062 162 E HN 0.273 nan 8.360 nan 0.000 0.401 163 R N 3.015 123.513 120.500 -0.004 0.000 2.643 163 R HA 0.217 4.559 4.340 0.004 0.000 0.270 163 R C -0.123 176.206 176.300 0.049 0.000 1.061 163 R CA -0.106 56.005 56.100 0.018 0.000 1.107 163 R CB 0.043 30.347 30.300 0.007 0.000 0.999 163 R HN 0.576 nan 8.270 nan 0.000 0.460 164 L N 3.252 124.518 121.223 0.071 0.000 2.357 164 L HA 0.443 4.785 4.340 0.004 0.000 0.273 164 L C 0.595 177.513 176.870 0.081 0.000 1.080 164 L CA -0.194 54.712 54.840 0.110 0.000 0.803 164 L CB 0.775 42.907 42.059 0.121 0.000 1.174 164 L HN 0.324 nan 8.230 nan 0.000 0.443 165 M N 1.679 121.349 119.600 0.117 0.000 2.658 165 M HA 0.488 4.971 4.480 0.004 0.000 0.295 165 M C -1.154 175.238 176.300 0.153 0.000 1.248 165 M CA -0.950 54.422 55.300 0.120 0.000 0.843 165 M CB 2.630 35.315 32.600 0.140 0.000 1.749 165 M HN 0.121 nan 8.290 nan 0.000 0.464 166 V N 1.438 121.424 119.914 0.120 0.000 2.370 166 V HA 0.577 4.699 4.120 0.004 0.000 0.283 166 V C 0.026 176.145 176.094 0.042 0.000 1.023 166 V CA -0.881 61.471 62.300 0.087 0.000 0.857 166 V CB 1.051 32.896 31.823 0.037 0.000 0.985 166 V HN 0.903 nan 8.190 nan 0.000 0.443 167 A N 5.527 128.351 122.820 0.007 0.000 2.320 167 A HA 0.762 5.084 4.320 0.004 0.000 0.287 167 A C -0.131 177.341 177.584 -0.186 0.000 1.181 167 A CA -0.273 51.639 52.037 -0.207 0.000 0.831 167 A CB 0.601 19.480 19.000 -0.201 0.000 1.102 167 A HN 1.435 nan 8.150 nan 0.000 0.513 168 V N 0.672 120.446 119.914 -0.233 0.000 3.078 168 V HA 0.590 4.712 4.120 0.004 0.000 0.311 168 V C -0.210 175.820 176.094 -0.107 0.000 1.138 168 V CA -0.973 61.221 62.300 -0.178 0.000 1.007 168 V CB 1.090 32.794 31.823 -0.198 0.000 1.045 168 V HN 0.957 nan 8.190 nan 0.000 0.432 169 H N 1.909 120.929 119.070 -0.083 0.000 2.790 169 H HA 0.572 5.130 4.556 0.004 0.000 0.358 169 H C 1.349 176.660 175.328 -0.028 0.000 1.103 169 H CA 0.941 56.964 56.048 -0.042 0.000 1.426 169 H CB 1.928 31.701 29.762 0.019 0.000 1.424 169 H HN 1.062 nan 8.280 nan 0.000 0.599 170 A N 2.701 125.271 122.820 -0.417 0.000 1.948 170 A HA -0.237 4.085 4.320 0.004 0.000 0.220 170 A C 2.318 179.887 177.584 -0.024 0.000 1.177 170 A CA 2.148 54.047 52.037 -0.230 0.000 0.636 170 A CB -1.029 17.763 19.000 -0.347 0.000 0.815 170 A HN 0.774 nan 8.150 nan 0.000 0.449 171 S N -1.492 114.291 115.700 0.139 0.000 2.562 171 S HA -0.016 4.456 4.470 0.004 0.000 0.221 171 S C 0.824 175.497 174.600 0.122 0.000 0.975 171 S CA -0.136 58.151 58.200 0.146 0.000 0.918 171 S CB -0.576 62.742 63.200 0.197 0.000 0.772 171 S HN 0.631 nan 8.310 nan 0.000 0.531 172 H N 3.126 122.241 119.070 0.075 0.000 2.848 172 H HA 0.146 4.704 4.556 0.004 0.000 0.341 172 H C -1.733 173.608 175.328 0.022 0.000 1.060 172 H CA -1.021 55.054 56.048 0.044 0.000 1.444 172 H CB 1.187 30.976 29.762 0.045 0.000 1.446 172 H HN 0.048 nan 8.280 nan 0.000 0.583 173 P HA -0.185 nan 4.420 nan 0.000 0.217 173 P C 1.794 179.163 177.300 0.115 0.000 1.151 173 P CA 1.175 64.261 63.100 -0.023 0.000 0.849 173 P CB 0.166 31.801 31.700 -0.108 0.000 0.787 174 L N -0.959 120.449 121.223 0.309 0.000 2.191 174 L HA -0.170 4.172 4.340 0.004 0.000 0.212 174 L C 2.283 179.219 176.870 0.109 0.000 1.103 174 L CA 1.297 56.257 54.840 0.199 0.000 0.769 174 L CB -0.890 41.277 42.059 0.181 0.000 0.908 174 L HN 0.113 nan 8.230 nan 0.000 0.438 175 N N -0.367 118.403 118.700 0.117 0.000 2.512 175 N HA -0.162 4.580 4.740 0.004 0.000 0.183 175 N C 1.547 177.076 175.510 0.031 0.000 1.073 175 N CA 0.272 53.352 53.050 0.050 0.000 0.911 175 N CB 0.250 38.760 38.487 0.039 0.000 0.964 175 N HN 0.373 nan 8.380 nan 0.000 0.447 176 Q N -0.129 119.694 119.800 0.037 0.000 2.436 176 Q HA 0.003 4.345 4.340 0.004 0.000 0.209 176 Q C 0.608 176.618 176.000 0.017 0.000 0.965 176 Q CA 0.737 56.552 55.803 0.020 0.000 0.910 176 Q CB 0.092 28.841 28.738 0.018 0.000 0.980 176 Q HN 0.524 nan 8.270 nan 0.000 0.491 177 M N -0.617 118.996 119.600 0.021 0.000 2.673 177 M HA 0.162 4.644 4.480 0.004 0.000 0.334 177 M C 1.406 177.707 176.300 0.002 0.000 1.211 177 M CA -0.023 55.284 55.300 0.012 0.000 0.962 177 M CB 0.610 33.221 32.600 0.017 0.000 1.343 177 M HN -0.126 nan 8.290 nan 0.000 0.511 178 K N 1.006 121.408 120.400 0.004 0.000 2.057 178 K HA -0.147 4.176 4.320 0.004 0.000 0.206 178 K C 0.957 177.554 176.600 -0.004 0.000 1.050 178 K CA 1.730 58.018 56.287 0.002 0.000 0.935 178 K CB 0.284 32.786 32.500 0.004 0.000 0.715 178 K HN 0.208 nan 8.250 nan 0.000 0.439 179 D N 0.809 121.206 120.400 -0.006 0.000 2.097 179 D HA -0.178 4.464 4.640 0.004 0.000 0.197 179 D C 1.812 178.103 176.300 -0.015 0.000 0.984 179 D CA 1.630 55.625 54.000 -0.009 0.000 0.826 179 D CB -0.026 40.769 40.800 -0.008 0.000 0.973 179 D HN 0.480 nan 8.370 nan 0.000 0.460 180 K N -0.096 120.293 120.400 -0.018 0.000 2.137 180 K HA 0.212 4.534 4.320 0.004 0.000 0.202 180 K C 1.005 177.573 176.600 -0.052 0.000 1.052 180 K CA 0.963 57.234 56.287 -0.027 0.000 0.961 180 K CB 0.288 32.776 32.500 -0.019 0.000 0.741 180 K HN 0.139 nan 8.250 nan 0.000 0.452 181 G N 0.438 109.206 108.800 -0.054 0.000 2.603 181 G HA2 -0.005 3.957 3.960 0.004 0.000 0.686 181 G HA3 -0.005 3.957 3.960 0.004 0.000 0.686 181 G C -0.663 174.164 174.900 -0.123 0.000 1.286 181 G CA -0.524 44.526 45.100 -0.084 0.000 0.871 181 G HN 0.729 nan 8.290 nan 0.000 0.568 182 V N -3.018 116.807 119.914 -0.149 0.000 3.141 182 V HA 0.969 5.091 4.120 0.004 0.000 0.312 182 V C -0.003 175.938 176.094 -0.255 0.000 1.157 182 V CA -1.056 61.161 62.300 -0.138 0.000 1.041 182 V CB 1.749 33.563 31.823 -0.014 0.000 1.071 182 V HN 1.205 nan 8.190 nan 0.000 0.441 183 H N 0.221 119.294 119.070 0.005 0.000 2.567 183 H HA 0.624 5.182 4.556 0.004 0.000 0.345 183 H C 0.843 176.173 175.328 0.004 0.000 1.169 183 H CA -0.393 55.645 56.048 -0.016 0.000 1.227 183 H CB 1.788 31.533 29.762 -0.028 0.000 1.607 183 H HN 0.614 nan 8.280 nan 0.000 0.534 184 L N 0.593 121.878 121.223 0.104 0.000 2.043 184 L HA -0.273 4.069 4.340 0.004 0.000 0.212 184 L C 1.880 178.889 176.870 0.232 0.000 1.075 184 L CA 2.160 57.047 54.840 0.078 0.000 0.752 184 L CB -0.490 41.501 42.059 -0.113 0.000 0.891 184 L HN 0.765 nan 8.230 nan 0.000 0.432 185 N N -1.577 117.222 118.700 0.165 0.000 2.520 185 N HA -0.176 4.566 4.740 0.004 0.000 0.185 185 N C 0.966 176.554 175.510 0.129 0.000 1.068 185 N CA 0.747 53.886 53.050 0.147 0.000 0.911 185 N CB -0.172 38.358 38.487 0.073 0.000 0.961 185 N HN 0.323 nan 8.380 nan 0.000 0.446 186 D N 0.673 121.157 120.400 0.142 0.000 2.348 186 D HA -0.002 4.640 4.640 0.004 0.000 0.216 186 D C 1.519 177.893 176.300 0.124 0.000 0.970 186 D CA 0.557 54.629 54.000 0.120 0.000 0.889 186 D CB 0.258 41.128 40.800 0.117 0.000 0.912 186 D HN 0.498 nan 8.370 nan 0.000 0.524 187 L N 0.667 121.986 121.223 0.161 0.000 2.616 187 L HA 0.192 4.534 4.340 0.004 0.000 0.229 187 L C 2.319 179.229 176.870 0.066 0.000 1.110 187 L CA 0.070 55.000 54.840 0.150 0.000 0.884 187 L CB -0.137 42.080 42.059 0.264 0.000 1.115 187 L HN -0.014 nan 8.230 nan 0.000 0.481 188 I N -2.771 117.824 120.570 0.042 0.000 2.546 188 I HA -0.105 4.068 4.170 0.004 0.000 0.255 188 I C 0.849 176.929 176.117 -0.061 0.000 1.163 188 I CA 1.315 62.574 61.300 -0.069 0.000 1.457 188 I CB -0.219 37.757 38.000 -0.039 0.000 1.092 188 I HN 0.093 nan 8.210 nan 0.000 0.434 189 D N 1.600 121.995 120.400 -0.009 0.000 2.388 189 D HA 0.159 4.801 4.640 0.004 0.000 0.221 189 D C 0.220 176.531 176.300 0.018 0.000 1.133 189 D CA 0.204 54.202 54.000 -0.003 0.000 0.831 189 D CB 0.311 41.116 40.800 0.008 0.000 0.962 189 D HN 0.474 nan 8.370 nan 0.000 0.502 190 E N 0.704 120.918 120.200 0.024 0.000 2.250 190 E HA 0.249 4.601 4.350 0.004 0.000 0.269 190 E C 0.141 176.751 176.600 0.016 0.000 1.018 190 E CA -0.523 55.909 56.400 0.053 0.000 0.873 190 E CB 1.660 31.404 29.700 0.073 0.000 1.134 190 E HN -0.084 nan 8.360 nan 0.000 0.403 191 K N 1.681 122.101 120.400 0.033 0.000 2.336 191 K HA 0.250 4.573 4.320 0.004 0.000 0.290 191 K C -0.096 176.514 176.600 0.017 0.000 1.067 191 K CA 0.131 56.429 56.287 0.018 0.000 0.962 191 K CB 0.024 32.541 32.500 0.027 0.000 1.008 191 K HN 0.266 nan 8.250 nan 0.000 0.467 192 I N 4.737 125.310 120.570 0.005 0.000 2.336 192 I HA 0.164 4.336 4.170 0.004 0.000 0.292 192 I C -0.169 175.979 176.117 0.053 0.000 0.991 192 I CA -0.748 60.568 61.300 0.027 0.000 1.227 192 I CB 0.985 38.984 38.000 -0.001 0.000 1.366 192 I HN 0.333 nan 8.210 nan 0.000 0.466 193 L N 7.542 128.822 121.223 0.095 0.000 2.255 193 L HA 0.435 4.777 4.340 0.004 0.000 0.289 193 L C -0.268 176.729 176.870 0.213 0.000 1.046 193 L CA -0.304 54.616 54.840 0.134 0.000 0.816 193 L CB 0.585 42.724 42.059 0.132 0.000 1.197 193 L HN 0.423 nan 8.230 nan 0.000 0.427 194 L N 4.304 125.630 121.223 0.172 0.000 2.399 194 L HA 0.569 4.911 4.340 0.004 0.000 0.265 194 L C -0.625 176.416 176.870 0.285 0.000 1.089 194 L CA -0.728 54.208 54.840 0.160 0.000 0.802 194 L CB 1.133 43.225 42.059 0.054 0.000 1.180 194 L HN 0.467 nan 8.230 nan 0.000 0.454 195 Y N 0.393 120.809 120.300 0.195 0.000 2.641 195 Y HA 0.664 5.216 4.550 0.004 0.000 0.333 195 Y C -3.166 172.901 175.900 0.278 0.000 1.174 195 Y CA -2.347 55.872 58.100 0.198 0.000 1.057 195 Y CB 0.765 39.334 38.460 0.182 0.000 1.322 195 Y HN 0.256 nan 8.280 nan 0.000 0.457 196 P HA 0.220 nan 4.420 nan 0.000 0.297 196 P C 0.043 177.453 177.300 0.183 0.000 1.307 196 P CA -0.381 62.903 63.100 0.307 0.000 0.773 196 P CB 1.507 33.362 31.700 0.258 0.000 1.265 197 S N -2.518 113.270 115.700 0.147 0.000 2.614 197 S HA 0.155 4.627 4.470 0.004 0.000 0.230 197 S C 0.637 175.285 174.600 0.080 0.000 0.952 197 S CA -0.323 57.937 58.200 0.100 0.000 0.949 197 S CB -0.954 62.298 63.200 0.086 0.000 0.786 197 S HN 0.299 nan 8.310 nan 0.000 0.478 198 S N 3.516 119.269 115.700 0.088 0.000 2.617 198 S HA 0.362 4.835 4.470 0.004 0.000 0.259 198 S C -2.388 172.245 174.600 0.056 0.000 1.301 198 S CA -0.751 57.490 58.200 0.068 0.000 0.984 198 S CB -0.311 62.935 63.200 0.075 0.000 0.954 198 S HN 0.307 nan 8.310 nan 0.000 0.572 199 P HA 0.161 nan 4.420 nan 0.000 0.267 199 P C -0.576 176.747 177.300 0.038 0.000 1.200 199 P CA 0.013 63.134 63.100 0.034 0.000 0.772 199 P CB 0.333 32.048 31.700 0.025 0.000 0.855 200 K N 3.337 123.756 120.400 0.033 0.000 2.118 200 K HA 0.358 4.680 4.320 0.004 0.000 0.264 200 K C -1.930 174.686 176.600 0.027 0.000 1.000 200 K CA -1.536 54.771 56.287 0.033 0.000 0.929 200 K CB -0.116 32.400 32.500 0.026 0.000 1.021 200 K HN 0.441 nan 8.250 nan 0.000 0.463 201 P HA 0.120 nan 4.420 nan 0.000 0.278 201 P C -1.297 176.038 177.300 0.058 0.000 1.238 201 P CA -0.347 62.778 63.100 0.041 0.000 0.794 201 P CB 0.745 32.469 31.700 0.040 0.000 0.955 202 N N 0.080 118.823 118.700 0.073 0.000 3.439 202 N HA 0.154 4.896 4.740 0.004 0.000 0.313 202 N C 0.221 175.814 175.510 0.139 0.000 1.598 202 N CA -0.835 52.280 53.050 0.107 0.000 0.830 202 N CB -0.418 38.132 38.487 0.106 0.000 1.849 202 N HN 0.148 nan 8.380 nan 0.000 0.598 203 F N 0.879 120.826 119.950 -0.005 0.000 2.216 203 F HA -0.069 4.460 4.527 0.003 0.000 0.300 203 F C 2.193 177.967 175.800 -0.042 0.000 1.085 203 F CA 2.151 60.126 58.000 -0.042 0.000 1.326 203 F CB -0.398 38.505 39.000 -0.162 0.000 1.027 203 F HN 0.579 nan 8.300 nan 0.000 0.497 204 S N -1.044 114.574 115.700 -0.137 0.000 2.402 204 S HA -0.196 4.276 4.470 0.004 0.000 0.229 204 S C 2.104 176.627 174.600 -0.129 0.000 1.021 204 S CA 1.388 59.477 58.200 -0.186 0.000 0.974 204 S CB -1.545 61.625 63.200 -0.050 0.000 0.800 204 S HN 0.574 nan 8.310 nan 0.000 0.484 205 T N -0.410 114.113 114.554 -0.051 0.000 2.777 205 T HA -0.176 4.177 4.350 0.004 0.000 0.266 205 T C 1.891 176.569 174.700 -0.036 0.000 1.040 205 T CA 1.326 63.412 62.100 -0.022 0.000 1.141 205 T CB -1.114 67.764 68.868 0.016 0.000 0.868 205 T HN 0.641 nan 8.240 nan 0.000 0.444 206 H N 1.059 120.047 119.070 -0.138 0.000 2.319 206 H HA -0.044 4.514 4.556 0.004 0.000 0.299 206 H C 2.215 177.406 175.328 -0.227 0.000 1.092 206 H CA 1.875 57.833 56.048 -0.150 0.000 1.302 206 H CB -0.260 29.431 29.762 -0.118 0.000 1.373 206 H HN 0.290 nan 8.280 nan 0.000 0.497 207 V N 1.385 121.048 119.914 -0.419 0.000 2.295 207 V HA -0.291 3.832 4.120 0.004 0.000 0.246 207 V C 2.849 178.866 176.094 -0.128 0.000 1.049 207 V CA 1.737 63.803 62.300 -0.391 0.000 1.024 207 V CB -0.492 31.076 31.823 -0.425 0.000 0.648 207 V HN 0.399 nan 8.190 nan 0.000 0.447 208 M N -0.255 119.318 119.600 -0.044 0.000 2.229 208 M HA -0.136 4.346 4.480 0.004 0.000 0.264 208 M C 1.952 178.272 176.300 0.033 0.000 1.063 208 M CA 1.390 56.737 55.300 0.078 0.000 1.114 208 M CB -1.788 30.821 32.600 0.015 0.000 1.387 208 M HN 0.483 nan 8.290 nan 0.000 0.420 209 N N 0.288 118.943 118.700 -0.076 0.000 2.120 209 N HA -0.116 4.626 4.740 0.004 0.000 0.188 209 N C 1.779 177.199 175.510 -0.150 0.000 1.024 209 N CA 0.993 53.980 53.050 -0.105 0.000 0.852 209 N CB -0.046 38.365 38.487 -0.127 0.000 1.003 209 N HN 0.276 nan 8.380 nan 0.000 0.424 210 I N 0.246 120.669 120.570 -0.245 0.000 2.179 210 I HA -0.260 3.912 4.170 0.004 0.000 0.242 210 I C 1.556 177.583 176.117 -0.149 0.000 1.088 210 I CA 1.118 62.262 61.300 -0.261 0.000 1.357 210 I CB -0.240 37.533 38.000 -0.378 0.000 1.051 210 I HN 0.057 nan 8.210 nan 0.000 0.409 211 F N 1.239 121.159 119.950 -0.051 0.000 2.069 211 F HA -0.282 4.247 4.527 0.004 0.000 0.298 211 F C 3.024 178.813 175.800 -0.018 0.000 1.113 211 F CA 1.936 59.938 58.000 0.003 0.000 1.214 211 F CB -1.077 37.910 39.000 -0.021 0.000 0.978 211 F HN 0.135 nan 8.300 nan 0.000 0.474 212 S N -0.720 115.060 115.700 0.133 0.000 2.419 212 S HA -0.179 4.293 4.470 0.004 0.000 0.233 212 S C 1.624 176.191 174.600 -0.055 0.000 1.016 212 S CA 1.355 59.577 58.200 0.036 0.000 0.974 212 S CB -0.613 62.593 63.200 0.009 0.000 0.786 212 S HN 0.295 nan 8.310 nan 0.000 0.492 213 D N 1.378 121.678 120.400 -0.166 0.000 2.265 213 D HA -0.078 4.564 4.640 0.004 0.000 0.208 213 D C 0.928 176.916 176.300 -0.521 0.000 0.977 213 D CA 1.042 54.825 54.000 -0.363 0.000 0.871 213 D CB -0.254 40.239 40.800 -0.511 0.000 0.925 213 D HN 0.635 nan 8.370 nan 0.000 0.485 214 H N -1.500 117.576 119.070 0.009 0.000 2.512 214 H HA 0.347 4.905 4.556 0.004 0.000 0.276 214 H C 1.267 176.614 175.328 0.031 0.000 1.126 214 H CA 0.381 56.437 56.048 0.014 0.000 1.060 214 H CB 0.683 30.450 29.762 0.009 0.000 1.646 214 H HN 0.060 nan 8.280 nan 0.000 0.571 215 G N 1.603 110.454 108.800 0.084 0.000 2.179 215 G HA2 -0.286 3.676 3.960 0.004 0.000 0.257 215 G HA3 -0.286 3.676 3.960 0.004 0.000 0.257 215 G C 0.097 175.050 174.900 0.088 0.000 1.010 215 G CA 0.136 45.276 45.100 0.067 0.000 0.736 215 G HN 0.310 nan 8.290 nan 0.000 0.513 216 L N -0.302 121.008 121.223 0.145 0.000 2.325 216 L HA 0.589 4.931 4.340 0.004 0.000 0.279 216 L C 0.413 177.325 176.870 0.070 0.000 1.054 216 L CA -0.474 54.459 54.840 0.155 0.000 0.804 216 L CB 1.356 43.620 42.059 0.341 0.000 1.200 216 L HN 0.173 nan 8.230 nan 0.000 0.436 217 E N 3.537 123.722 120.200 -0.026 0.000 2.873 217 E HA 0.256 4.608 4.350 0.004 0.000 0.232 217 E C -2.445 174.055 176.600 -0.166 0.000 1.123 217 E CA -1.744 54.604 56.400 -0.086 0.000 0.809 217 E CB 1.124 30.799 29.700 -0.042 0.000 1.366 217 E HN 0.328 nan 8.360 nan 0.000 0.400 218 P HA -0.025 nan 4.420 nan 0.000 0.265 218 P C 0.842 178.030 177.300 -0.186 0.000 1.222 218 P CA 0.140 63.041 63.100 -0.331 0.000 0.767 218 P CB 0.782 32.131 31.700 -0.585 0.000 0.801 219 T N 0.115 114.597 114.554 -0.120 0.000 3.014 219 T HA 0.041 4.393 4.350 0.004 0.000 0.263 219 T C 0.632 175.295 174.700 -0.062 0.000 1.078 219 T CA 0.539 62.594 62.100 -0.076 0.000 1.135 219 T CB -0.101 68.736 68.868 -0.051 0.000 0.895 219 T HN 0.197 nan 8.240 nan 0.000 0.480 220 K N 1.084 121.445 120.400 -0.065 0.000 2.296 220 K HA 0.548 4.870 4.320 0.004 0.000 0.257 220 K C -1.444 175.129 176.600 -0.045 0.000 1.088 220 K CA -0.471 55.791 56.287 -0.041 0.000 0.980 220 K CB 0.620 33.105 32.500 -0.025 0.000 1.430 220 K HN 0.189 nan 8.250 nan 0.000 0.441 221 I N 1.784 122.331 120.570 -0.037 0.000 2.646 221 I HA 0.328 4.500 4.170 0.004 0.000 0.299 221 I C -1.136 174.980 176.117 -0.001 0.000 1.036 221 I CA -0.508 60.775 61.300 -0.028 0.000 1.074 221 I CB 1.767 39.739 38.000 -0.047 0.000 1.258 221 I HN 0.402 nan 8.210 nan 0.000 0.430 222 N N 4.873 123.584 118.700 0.019 0.000 2.503 222 N HA 0.247 4.990 4.740 0.004 0.000 0.287 222 N C -1.547 173.998 175.510 0.060 0.000 1.096 222 N CA -0.638 52.433 53.050 0.034 0.000 0.936 222 N CB 2.132 40.639 38.487 0.034 0.000 1.570 222 N HN 0.513 nan 8.380 nan 0.000 0.504 223 E N 1.088 121.324 120.200 0.061 0.000 2.227 223 E HA 0.425 4.777 4.350 0.004 0.000 0.282 223 E C 0.040 176.699 176.600 0.099 0.000 1.015 223 E CA -0.654 55.799 56.400 0.088 0.000 0.823 223 E CB 1.952 31.695 29.700 0.072 0.000 1.081 223 E HN 0.411 nan 8.360 nan 0.000 0.396 224 V N 0.541 120.540 119.914 0.141 0.000 3.155 224 V HA 0.413 4.535 4.120 0.004 0.000 0.313 224 V C 1.069 177.255 176.094 0.153 0.000 1.162 224 V CA -0.858 61.516 62.300 0.124 0.000 1.048 224 V CB 2.017 33.902 31.823 0.103 0.000 1.092 224 V HN 0.720 nan 8.190 nan 0.000 0.447 225 R N 0.487 121.053 120.500 0.110 0.000 2.073 225 R HA 0.095 4.437 4.340 0.004 0.000 0.229 225 R C 0.575 176.957 176.300 0.136 0.000 1.120 225 R CA 1.746 57.911 56.100 0.108 0.000 0.967 225 R CB 0.177 30.520 30.300 0.071 0.000 0.862 225 R HN 0.958 nan 8.270 nan 0.000 0.436 226 E N -2.152 118.105 120.200 0.094 0.000 2.430 226 E HA 0.067 4.419 4.350 0.004 0.000 0.279 226 E C 0.147 176.626 176.600 -0.203 0.000 1.003 226 E CA -0.569 55.857 56.400 0.043 0.000 0.801 226 E CB 1.397 31.120 29.700 0.038 0.000 1.313 226 E HN -0.150 nan 8.360 nan 0.000 0.459 227 V N 1.287 120.958 119.914 -0.404 0.000 2.287 227 V HA -0.307 3.815 4.120 0.004 0.000 0.248 227 V C 2.314 178.174 176.094 -0.391 0.000 1.053 227 V CA 2.821 64.624 62.300 -0.829 0.000 1.027 227 V CB -0.620 30.885 31.823 -0.530 0.000 0.646 227 V HN 0.798 nan 8.190 nan 0.000 0.447 228 Q N -0.612 119.088 119.800 -0.166 0.000 2.224 228 Q HA -0.187 4.155 4.340 0.004 0.000 0.203 228 Q C 2.255 178.215 176.000 -0.067 0.000 0.970 228 Q CA 2.111 57.863 55.803 -0.085 0.000 0.865 228 Q CB -0.598 28.137 28.738 -0.005 0.000 0.922 228 Q HN 0.646 nan 8.270 nan 0.000 0.445 229 L N 0.629 121.812 121.223 -0.067 0.000 2.027 229 L HA -0.120 4.222 4.340 0.004 0.000 0.206 229 L C 2.540 179.389 176.870 -0.036 0.000 1.074 229 L CA 1.333 56.154 54.840 -0.030 0.000 0.745 229 L CB -0.538 41.519 42.059 -0.004 0.000 0.898 229 L HN 0.334 nan 8.230 nan 0.000 0.433 230 A N 0.091 122.862 122.820 -0.082 0.000 1.883 230 A HA -0.229 4.093 4.320 0.004 0.000 0.217 230 A C 2.135 179.697 177.584 -0.036 0.000 1.186 230 A CA 1.703 53.716 52.037 -0.039 0.000 0.624 230 A CB -0.796 18.170 19.000 -0.057 0.000 0.822 230 A HN 0.473 nan 8.150 nan 0.000 0.444 231 L N -0.820 120.356 121.223 -0.078 0.000 2.056 231 L HA -0.107 4.236 4.340 0.004 0.000 0.207 231 L C 2.867 179.720 176.870 -0.027 0.000 1.078 231 L CA 1.045 55.850 54.840 -0.058 0.000 0.749 231 L CB -0.963 41.056 42.059 -0.066 0.000 0.901 231 L HN 0.495 nan 8.230 nan 0.000 0.433 232 G N 0.330 109.121 108.800 -0.016 0.000 2.440 232 G HA2 -0.228 3.734 3.960 0.004 0.000 0.218 232 G HA3 -0.228 3.734 3.960 0.004 0.000 0.218 232 G C 1.638 176.552 174.900 0.023 0.000 1.154 232 G CA 0.682 45.788 45.100 0.010 0.000 0.767 232 G HN 0.234 nan 8.290 nan 0.000 0.552 233 L N 0.072 121.305 121.223 0.017 0.000 2.109 233 L HA -0.039 4.303 4.340 0.004 0.000 0.207 233 L C 2.990 179.879 176.870 0.032 0.000 1.086 233 L CA 0.230 55.085 54.840 0.025 0.000 0.760 233 L CB -0.411 41.663 42.059 0.026 0.000 0.910 233 L HN 0.086 nan 8.230 nan 0.000 0.437 234 V N 0.274 120.203 119.914 0.025 0.000 2.295 234 V HA -0.316 3.806 4.120 0.004 0.000 0.246 234 V C 2.772 178.922 176.094 0.092 0.000 1.049 234 V CA 1.954 64.272 62.300 0.030 0.000 1.024 234 V CB -0.901 30.911 31.823 -0.018 0.000 0.648 234 V HN 0.490 nan 8.190 nan 0.000 0.447 235 A N -0.148 122.723 122.820 0.085 0.000 1.972 235 A HA -0.069 4.253 4.320 0.004 0.000 0.219 235 A C 2.277 179.994 177.584 0.222 0.000 1.169 235 A CA 1.896 54.034 52.037 0.168 0.000 0.635 235 A CB -0.636 18.421 19.000 0.095 0.000 0.810 235 A HN 0.606 nan 8.150 nan 0.000 0.446 236 A N -1.930 120.957 122.820 0.112 0.000 2.206 236 A HA 0.395 4.718 4.320 0.004 0.000 0.211 236 A C 1.701 179.286 177.584 0.003 0.000 1.158 236 A CA 1.303 53.380 52.037 0.066 0.000 0.761 236 A CB -0.780 18.245 19.000 0.042 0.000 0.801 236 A HN 1.908 nan 8.150 nan 0.000 0.473 237 G N -1.090 107.705 108.800 -0.008 0.000 2.135 237 G HA2 -0.188 3.774 3.960 0.004 0.000 0.183 237 G HA3 -0.188 3.774 3.960 0.004 0.000 0.183 237 G C 0.343 175.226 174.900 -0.028 0.000 1.004 237 G CA 0.438 45.481 45.100 -0.095 0.000 0.677 237 G HN 0.496 nan 8.290 nan 0.000 0.512 238 E N -0.514 119.689 120.200 0.006 0.000 2.474 238 E HA 0.434 4.786 4.350 0.004 0.000 0.194 238 E C 1.426 178.041 176.600 0.026 0.000 1.041 238 E CA 0.885 57.294 56.400 0.014 0.000 0.874 238 E CB 0.255 29.966 29.700 0.018 0.000 0.914 238 E HN 1.078 nan 8.360 nan 0.000 0.498 239 G N 0.576 109.395 108.800 0.031 0.000 2.404 239 G HA2 0.169 4.131 3.960 0.004 0.000 0.253 239 G HA3 0.169 4.131 3.960 0.004 0.000 0.253 239 G C -1.333 173.560 174.900 -0.012 0.000 1.253 239 G CA -0.384 44.733 45.100 0.028 0.000 0.917 239 G HN 0.145 nan 8.290 nan 0.000 0.480 240 I N -2.493 118.060 120.570 -0.028 0.000 3.108 240 I HA 0.931 5.103 4.170 0.004 0.000 0.312 240 I C -0.517 175.618 176.117 0.030 0.000 1.095 240 I CA -1.074 60.191 61.300 -0.058 0.000 1.000 240 I CB 2.273 40.191 38.000 -0.137 0.000 1.229 240 I HN 0.778 nan 8.210 nan 0.000 0.454 241 S N 2.479 118.215 115.700 0.060 0.000 2.536 241 S HA 0.681 5.153 4.470 0.004 0.000 0.271 241 S C -1.212 173.514 174.600 0.210 0.000 1.134 241 S CA -0.516 57.785 58.200 0.169 0.000 0.897 241 S CB 1.512 64.840 63.200 0.214 0.000 1.094 241 S HN 0.528 nan 8.310 nan 0.000 0.473 242 L N 4.171 125.555 121.223 0.268 0.000 2.305 242 L HA 0.696 5.038 4.340 0.004 0.000 0.281 242 L C -0.197 176.957 176.870 0.473 0.000 1.085 242 L CA -0.100 54.910 54.840 0.283 0.000 0.813 242 L CB 1.435 43.608 42.059 0.191 0.000 1.157 242 L HN 0.522 nan 8.230 nan 0.000 0.436 243 V N 1.437 121.597 119.914 0.411 0.000 3.049 243 V HA 0.733 4.855 4.120 0.004 0.000 0.309 243 V C -2.785 173.447 176.094 0.230 0.000 1.148 243 V CA -2.542 59.982 62.300 0.375 0.000 0.990 243 V CB 1.945 33.949 31.823 0.302 0.000 1.039 243 V HN 0.465 nan 8.190 nan 0.000 0.430 244 P HA 0.268 nan 4.420 nan 0.000 0.269 244 P C 0.824 178.114 177.300 -0.017 0.000 1.209 244 P CA 0.631 63.748 63.100 0.028 0.000 0.776 244 P CB 1.000 32.668 31.700 -0.052 0.000 0.876 245 A N 2.740 125.547 122.820 -0.023 0.000 1.978 245 A HA -0.199 4.123 4.320 0.004 0.000 0.220 245 A C 1.987 179.484 177.584 -0.145 0.000 1.170 245 A CA 2.281 54.270 52.037 -0.079 0.000 0.636 245 A CB -1.675 17.298 19.000 -0.045 0.000 0.810 245 A HN 0.615 nan 8.150 nan 0.000 0.448 246 S N -1.099 114.546 115.700 -0.091 0.000 2.515 246 S HA -0.077 4.395 4.470 0.004 0.000 0.231 246 S C 1.445 175.952 174.600 -0.155 0.000 0.987 246 S CA 1.365 59.521 58.200 -0.074 0.000 0.936 246 S CB -0.922 62.289 63.200 0.018 0.000 0.766 246 S HN 0.497 nan 8.310 nan 0.000 0.528 247 T N 2.594 116.990 114.554 -0.263 0.000 3.007 247 T HA -0.057 4.295 4.350 0.004 0.000 0.270 247 T C 1.576 175.932 174.700 -0.574 0.000 1.107 247 T CA 1.036 62.858 62.100 -0.463 0.000 1.118 247 T CB -0.359 68.338 68.868 -0.285 0.000 0.889 247 T HN 0.578 nan 8.240 nan 0.000 0.506 248 Q N 0.848 120.240 119.800 -0.681 0.000 2.443 248 Q HA -0.052 4.290 4.340 0.004 0.000 0.213 248 Q C 2.373 178.177 176.000 -0.328 0.000 0.982 248 Q CA 0.740 56.091 55.803 -0.754 0.000 0.894 248 Q CB -0.254 28.127 28.738 -0.595 0.000 0.947 248 Q HN 0.432 nan 8.270 nan 0.000 0.480 249 S N 0.703 116.258 115.700 -0.242 0.000 2.419 249 S HA -0.098 4.375 4.470 0.004 0.000 0.235 249 S C 0.848 175.395 174.600 -0.088 0.000 1.019 249 S CA 0.740 58.882 58.200 -0.097 0.000 0.982 249 S CB -0.039 63.188 63.200 0.046 0.000 0.789 249 S HN 0.305 nan 8.310 nan 0.000 0.490 250 I N 2.501 122.959 120.570 -0.187 0.000 2.291 250 I HA 0.178 4.350 4.170 0.004 0.000 0.292 250 I C -0.290 175.854 176.117 0.046 0.000 1.064 250 I CA -0.288 60.963 61.300 -0.082 0.000 1.269 250 I CB 0.663 38.563 38.000 -0.166 0.000 1.418 250 I HN 0.015 nan 8.210 nan 0.000 0.485 251 Q N 7.556 127.390 119.800 0.057 0.000 2.347 251 Q HA 0.585 4.927 4.340 0.004 0.000 0.262 251 Q C -0.810 175.232 176.000 0.070 0.000 0.980 251 Q CA -0.445 55.414 55.803 0.093 0.000 0.867 251 Q CB 2.736 31.513 28.738 0.066 0.000 1.242 251 Q HN 0.608 nan 8.270 nan 0.000 0.453 252 L N 1.782 123.041 121.223 0.060 0.000 2.330 252 L HA 0.500 4.842 4.340 0.004 0.000 0.271 252 L C 0.153 177.065 176.870 0.071 0.000 1.013 252 L CA -1.218 53.663 54.840 0.067 0.000 0.816 252 L CB 1.116 43.202 42.059 0.045 0.000 1.287 252 L HN 0.480 nan 8.230 nan 0.000 0.435 253 F N 3.307 123.239 119.950 -0.029 0.000 2.602 253 F HA -0.038 4.492 4.527 0.004 0.000 0.385 253 F C 1.100 176.848 175.800 -0.087 0.000 1.063 253 F CA 0.447 58.423 58.000 -0.041 0.000 1.233 253 F CB -0.009 38.981 39.000 -0.018 0.000 1.067 253 F HN 0.627 nan 8.300 nan 0.000 0.564 254 N N 3.222 121.519 118.700 -0.672 0.000 2.741 254 N HA -0.258 4.484 4.740 0.004 0.000 0.250 254 N C -1.004 174.194 175.510 -0.520 0.000 1.115 254 N CA 1.059 53.698 53.050 -0.686 0.000 0.724 254 N CB -1.360 36.644 38.487 -0.804 0.000 1.090 254 N HN 0.553 nan 8.380 nan 0.000 0.558 255 L N -0.088 120.945 121.223 -0.317 0.000 2.313 255 L HA 0.661 5.003 4.340 0.004 0.000 0.283 255 L C -0.020 176.660 176.870 -0.318 0.000 1.013 255 L CA -0.362 54.299 54.840 -0.298 0.000 0.816 255 L CB 1.890 43.810 42.059 -0.232 0.000 1.236 255 L HN 0.051 nan 8.230 nan 0.000 0.419 256 S N 3.808 119.294 115.700 -0.357 0.000 2.542 256 S HA 0.677 5.149 4.470 0.004 0.000 0.293 256 S C -1.447 172.940 174.600 -0.355 0.000 1.089 256 S CA -0.364 57.684 58.200 -0.254 0.000 0.961 256 S CB 0.731 63.841 63.200 -0.150 0.000 1.062 256 S HN 0.450 nan 8.310 nan 0.000 0.483 257 Y N 2.212 122.484 120.300 -0.047 0.000 2.328 257 Y HA 0.543 5.095 4.550 0.004 0.000 0.337 257 Y C -0.091 175.792 175.900 -0.028 0.000 0.966 257 Y CA -0.769 57.310 58.100 -0.034 0.000 1.136 257 Y CB 1.623 40.062 38.460 -0.035 0.000 1.170 257 Y HN 0.348 nan 8.280 nan 0.000 0.470 258 V N 5.964 125.939 119.914 0.102 0.000 2.398 258 V HA 0.403 4.525 4.120 0.004 0.000 0.286 258 V C -2.299 173.823 176.094 0.048 0.000 1.026 258 V CA -2.544 59.786 62.300 0.051 0.000 0.868 258 V CB 1.582 33.415 31.823 0.017 0.000 0.982 258 V HN 0.565 nan 8.190 nan 0.000 0.443 259 P HA 0.183 nan 4.420 nan 0.000 0.269 259 P C -0.885 176.398 177.300 -0.029 0.000 1.209 259 P CA -0.319 62.782 63.100 0.000 0.000 0.776 259 P CB 0.500 32.190 31.700 -0.017 0.000 0.876 260 L N 3.313 124.517 121.223 -0.031 0.000 2.309 260 L HA 0.279 4.621 4.340 0.004 0.000 0.282 260 L C 1.042 177.854 176.870 -0.096 0.000 1.036 260 L CA -0.113 54.690 54.840 -0.063 0.000 0.806 260 L CB 0.798 42.837 42.059 -0.032 0.000 1.220 260 L HN 0.401 nan 8.230 nan 0.000 0.429 261 L N 1.093 122.203 121.223 -0.188 0.000 2.416 261 L HA 0.093 4.435 4.340 0.004 0.000 0.216 261 L C -0.061 176.782 176.870 -0.045 0.000 1.098 261 L CA -0.032 54.690 54.840 -0.197 0.000 0.840 261 L CB 0.015 41.764 42.059 -0.516 0.000 0.981 261 L HN 0.622 nan 8.230 nan 0.000 0.462 262 D N 1.224 121.629 120.400 0.008 0.000 2.472 262 D HA -0.005 4.637 4.640 0.004 0.000 0.248 262 D C -1.529 174.771 176.300 -0.000 0.000 1.174 262 D CA -0.795 53.220 54.000 0.026 0.000 0.883 262 D CB 0.547 41.318 40.800 -0.048 0.000 1.149 262 D HN -0.070 nan 8.370 nan 0.000 0.488 263 P HA -0.180 nan 4.420 nan 0.000 0.216 263 P C 0.698 178.010 177.300 0.020 0.000 1.150 263 P CA 1.104 64.212 63.100 0.013 0.000 0.843 263 P CB 0.106 31.817 31.700 0.018 0.000 0.787 264 D N -1.124 119.296 120.400 0.033 0.000 2.319 264 D HA 0.059 4.701 4.640 0.004 0.000 0.230 264 D C 0.435 176.751 176.300 0.028 0.000 1.094 264 D CA -0.151 53.878 54.000 0.049 0.000 0.856 264 D CB -0.726 40.130 40.800 0.094 0.000 0.915 264 D HN 0.015 nan 8.370 nan 0.000 0.517 265 A N 1.377 124.198 122.820 0.002 0.000 3.048 265 A HA 0.460 4.782 4.320 0.004 0.000 0.264 265 A C 0.522 178.125 177.584 0.032 0.000 1.796 265 A CA -0.535 51.491 52.037 -0.017 0.000 1.445 265 A CB -1.358 17.616 19.000 -0.043 0.000 1.074 265 A HN 0.517 nan 8.150 nan 0.000 0.621 266 I N -2.746 117.869 120.570 0.076 0.000 3.145 266 I HA 0.817 4.989 4.170 0.004 0.000 0.313 266 I C -0.319 175.933 176.117 0.226 0.000 1.122 266 I CA -0.847 60.517 61.300 0.105 0.000 0.987 266 I CB 2.508 40.543 38.000 0.059 0.000 1.236 266 I HN 0.033 nan 8.210 nan 0.000 0.453 267 T N 3.364 118.014 114.554 0.159 0.000 2.890 267 T HA 0.565 4.917 4.350 0.004 0.000 0.295 267 T C -2.830 171.854 174.700 -0.026 0.000 0.993 267 T CA -1.704 60.453 62.100 0.094 0.000 0.979 267 T CB 1.599 70.563 68.868 0.160 0.000 0.967 267 T HN 0.596 nan 8.240 nan 0.000 0.441 268 P HA 0.476 nan 4.420 nan 0.000 0.274 268 P C -0.798 176.363 177.300 -0.231 0.000 1.237 268 P CA -0.511 62.460 63.100 -0.216 0.000 0.793 268 P CB 1.033 32.539 31.700 -0.323 0.000 0.977 269 I N 1.694 122.080 120.570 -0.307 0.000 2.447 269 I HA 0.336 4.508 4.170 0.004 0.000 0.287 269 I C -0.510 175.475 176.117 -0.220 0.000 1.023 269 I CA -0.776 60.447 61.300 -0.129 0.000 1.083 269 I CB 1.209 39.217 38.000 0.012 0.000 1.245 269 I HN 0.256 nan 8.210 nan 0.000 0.434 270 Y N 5.805 126.158 120.300 0.089 0.000 2.468 270 Y HA 0.577 5.128 4.550 0.003 0.000 0.342 270 Y C -0.112 175.775 175.900 -0.021 0.000 1.021 270 Y CA -0.813 57.310 58.100 0.038 0.000 1.079 270 Y CB 2.155 40.621 38.460 0.011 0.000 1.226 270 Y HN 0.412 nan 8.280 nan 0.000 0.460 271 I N 2.419 122.999 120.570 0.017 0.000 2.359 271 I HA 0.780 4.952 4.170 0.004 0.000 0.294 271 I C -0.894 175.123 176.117 -0.166 0.000 0.987 271 I CA -0.499 60.620 61.300 -0.302 0.000 1.225 271 I CB 0.693 38.398 38.000 -0.492 0.000 1.366 271 I HN 0.744 nan 8.210 nan 0.000 0.466 272 A N 7.708 130.412 122.820 -0.194 0.000 2.343 272 A HA 0.760 5.082 4.320 0.004 0.000 0.316 272 A C -0.957 176.581 177.584 -0.077 0.000 1.104 272 A CA -0.436 51.545 52.037 -0.094 0.000 0.768 272 A CB 1.446 20.401 19.000 -0.075 0.000 1.213 272 A HN 0.731 nan 8.150 nan 0.000 0.456 273 V N -0.046 119.855 119.914 -0.020 0.000 3.160 273 V HA 0.682 4.804 4.120 0.004 0.000 0.310 273 V C -0.112 175.975 176.094 -0.012 0.000 1.181 273 V CA -1.467 60.828 62.300 -0.009 0.000 1.047 273 V CB 1.333 33.170 31.823 0.023 0.000 1.068 273 V HN 0.935 nan 8.190 nan 0.000 0.441 274 R N 1.126 121.615 120.500 -0.017 0.000 2.679 274 R HA 0.117 4.459 4.340 0.004 0.000 0.268 274 R C 1.113 177.405 176.300 -0.015 0.000 1.044 274 R CA 0.413 56.502 56.100 -0.018 0.000 1.105 274 R CB 0.025 30.313 30.300 -0.020 0.000 0.989 274 R HN 0.900 nan 8.270 nan 0.000 0.447 275 N N 2.603 121.294 118.700 -0.015 0.000 2.205 275 N HA -0.191 4.551 4.740 0.004 0.000 0.186 275 N C 1.684 177.184 175.510 -0.016 0.000 1.015 275 N CA 1.798 54.841 53.050 -0.012 0.000 0.862 275 N CB 0.096 38.575 38.487 -0.013 0.000 0.986 275 N HN 0.635 nan 8.380 nan 0.000 0.429 276 M N -1.223 118.365 119.600 -0.021 0.000 2.419 276 M HA 0.133 4.615 4.480 0.004 0.000 0.264 276 M C 0.340 176.617 176.300 -0.038 0.000 1.082 276 M CA 0.417 55.701 55.300 -0.027 0.000 1.119 276 M CB -0.281 32.305 32.600 -0.024 0.000 1.398 276 M HN -0.199 nan 8.290 nan 0.000 0.453 277 E N 3.164 123.340 120.200 -0.040 0.000 2.829 277 E HA -0.145 4.208 4.350 0.004 0.000 0.264 277 E C -0.116 176.433 176.600 -0.086 0.000 0.922 277 E CA 1.004 57.369 56.400 -0.058 0.000 0.960 277 E CB 0.228 29.889 29.700 -0.065 0.000 0.918 277 E HN 0.550 nan 8.360 nan 0.000 0.497 278 E N 2.613 122.759 120.200 -0.090 0.000 3.085 278 E HA 0.067 4.419 4.350 0.004 0.000 0.179 278 E C -0.910 175.621 176.600 -0.115 0.000 0.951 278 E CA -0.084 56.243 56.400 -0.122 0.000 1.326 278 E CB 0.456 30.094 29.700 -0.105 0.000 1.043 278 E HN 0.401 nan 8.360 nan 0.000 0.457 279 S N -0.589 115.059 115.700 -0.087 0.000 2.584 279 S HA 0.081 4.553 4.470 0.004 0.000 0.273 279 S C 1.197 175.749 174.600 -0.080 0.000 1.311 279 S CA 0.148 58.312 58.200 -0.060 0.000 1.034 279 S CB 1.588 64.808 63.200 0.033 0.000 0.939 279 S HN 0.246 nan 8.310 nan 0.000 0.513 280 T N 3.288 117.746 114.554 -0.160 0.000 2.962 280 T HA -0.037 4.315 4.350 0.004 0.000 0.270 280 T C 1.085 175.735 174.700 -0.082 0.000 1.088 280 T CA 1.401 63.416 62.100 -0.141 0.000 1.127 280 T CB -0.466 68.256 68.868 -0.243 0.000 0.883 280 T HN 0.730 nan 8.240 nan 0.000 0.493 281 Y N 0.457 120.792 120.300 0.057 0.000 2.220 281 Y HA 0.051 4.603 4.550 0.004 0.000 0.291 281 Y C 2.417 178.379 175.900 0.104 0.000 1.129 281 Y CA 0.438 58.569 58.100 0.052 0.000 1.161 281 Y CB -0.078 38.382 38.460 -0.001 0.000 0.997 281 Y HN 0.191 nan 8.280 nan 0.000 0.522 282 I N -0.816 119.840 120.570 0.144 0.000 2.252 282 I HA -0.329 3.843 4.170 0.004 0.000 0.245 282 I C 2.157 178.172 176.117 -0.170 0.000 1.102 282 I CA 1.686 62.958 61.300 -0.047 0.000 1.385 282 I CB -1.173 36.726 38.000 -0.168 0.000 1.064 282 I HN 0.324 nan 8.210 nan 0.000 0.414 283 Y N 0.886 121.029 120.300 -0.261 0.000 2.293 283 Y HA -0.237 4.315 4.550 0.004 0.000 0.291 283 Y C 3.003 178.909 175.900 0.009 0.000 1.137 283 Y CA 1.599 59.559 58.100 -0.233 0.000 1.202 283 Y CB 0.174 38.535 38.460 -0.165 0.000 0.990 283 Y HN 0.058 nan 8.280 nan 0.000 0.537 284 S N -0.230 115.544 115.700 0.123 0.000 2.402 284 S HA -0.148 4.324 4.470 0.004 0.000 0.229 284 S C 1.861 176.654 174.600 0.322 0.000 1.021 284 S CA 1.069 59.392 58.200 0.205 0.000 0.974 284 S CB -0.524 62.917 63.200 0.402 0.000 0.800 284 S HN 0.473 nan 8.310 nan 0.000 0.484 285 L N 0.862 122.272 121.223 0.312 0.000 2.027 285 L HA 0.043 4.385 4.340 0.004 0.000 0.206 285 L C 1.831 178.791 176.870 0.150 0.000 1.074 285 L CA 1.847 56.739 54.840 0.088 0.000 0.745 285 L CB -1.144 40.810 42.059 -0.176 0.000 0.898 285 L HN 0.459 nan 8.230 nan 0.000 0.433 286 Y N 0.169 120.400 120.300 -0.114 0.000 2.114 286 Y HA -0.342 4.209 4.550 0.003 0.000 0.282 286 Y C 2.605 178.346 175.900 -0.266 0.000 1.165 286 Y CA 1.447 59.408 58.100 -0.233 0.000 1.148 286 Y CB -0.161 38.148 38.460 -0.252 0.000 0.972 286 Y HN 0.339 nan 8.280 nan 0.000 0.504 287 E N -0.498 119.646 120.200 -0.093 0.000 2.085 287 E HA -0.182 4.170 4.350 0.004 0.000 0.194 287 E C 2.078 178.680 176.600 0.003 0.000 0.994 287 E CA 1.848 58.175 56.400 -0.121 0.000 0.801 287 E CB -0.183 29.418 29.700 -0.166 0.000 0.743 287 E HN 0.410 nan 8.360 nan 0.000 0.453 288 T N 1.132 115.736 114.554 0.085 0.000 2.746 288 T HA -0.141 4.211 4.350 0.004 0.000 0.267 288 T C 1.954 176.720 174.700 0.109 0.000 1.039 288 T CA 1.012 63.191 62.100 0.132 0.000 1.142 288 T CB -0.188 68.822 68.868 0.237 0.000 0.866 288 T HN 0.108 nan 8.240 nan 0.000 0.444 289 I N 0.451 121.053 120.570 0.053 0.000 2.252 289 I HA -0.127 4.045 4.170 0.004 0.000 0.245 289 I C 2.839 178.994 176.117 0.062 0.000 1.102 289 I CA 1.162 62.474 61.300 0.021 0.000 1.385 289 I CB -0.336 37.581 38.000 -0.137 0.000 1.064 289 I HN 0.084 nan 8.210 nan 0.000 0.414 290 R N 0.668 121.158 120.500 -0.017 0.000 2.091 290 R HA -0.252 4.090 4.340 0.004 0.000 0.238 290 R C 2.381 178.844 176.300 0.273 0.000 1.136 290 R CA 1.880 58.080 56.100 0.167 0.000 0.959 290 R CB -0.261 30.046 30.300 0.010 0.000 0.856 290 R HN 0.403 nan 8.270 nan 0.000 0.437 291 Q N 0.220 120.128 119.800 0.179 0.000 2.096 291 Q HA -0.180 4.162 4.340 0.004 0.000 0.204 291 Q C 1.992 178.141 176.000 0.248 0.000 0.982 291 Q CA 1.832 57.745 55.803 0.183 0.000 0.850 291 Q CB -0.034 28.778 28.738 0.124 0.000 0.901 291 Q HN 0.434 nan 8.270 nan 0.000 0.422 292 I N -0.669 120.069 120.570 0.281 0.000 2.406 292 I HA -0.213 3.959 4.170 0.004 0.000 0.249 292 I C 1.539 177.922 176.117 0.444 0.000 1.122 292 I CA 0.509 61.996 61.300 0.312 0.000 1.431 292 I CB -0.082 38.076 38.000 0.264 0.000 1.087 292 I HN 0.231 nan 8.210 nan 0.000 0.424 293 Y N 0.826 121.311 120.300 0.309 0.000 2.274 293 Y HA -0.195 4.357 4.550 0.004 0.000 0.290 293 Y C 2.555 178.591 175.900 0.226 0.000 1.145 293 Y CA 0.882 59.214 58.100 0.386 0.000 1.203 293 Y CB -0.852 37.892 38.460 0.474 0.000 0.984 293 Y HN 0.133 nan 8.280 nan 0.000 0.533 294 A N -1.346 121.688 122.820 0.357 0.000 1.929 294 A HA -0.210 4.112 4.320 0.004 0.000 0.216 294 A C 2.052 179.709 177.584 0.121 0.000 1.176 294 A CA 1.190 53.347 52.037 0.200 0.000 0.628 294 A CB -1.170 17.948 19.000 0.198 0.000 0.816 294 A HN 0.517 nan 8.150 nan 0.000 0.444 295 Y N 0.794 121.126 120.300 0.052 0.000 2.181 295 Y HA -0.180 4.372 4.550 0.004 0.000 0.288 295 Y C 2.331 178.176 175.900 -0.092 0.000 1.146 295 Y CA 2.125 60.223 58.100 -0.003 0.000 1.164 295 Y CB 0.125 38.602 38.460 0.027 0.000 0.982 295 Y HN 0.314 nan 8.280 nan 0.000 0.515 296 E N -0.369 119.829 120.200 -0.003 0.000 2.158 296 E HA 0.049 4.401 4.350 0.004 0.000 0.191 296 E C 1.330 177.611 176.600 -0.531 0.000 0.982 296 E CA 1.034 57.234 56.400 -0.333 0.000 0.823 296 E CB -0.531 28.830 29.700 -0.565 0.000 0.766 296 E HN 0.495 nan 8.360 nan 0.000 0.468 297 G N 1.590 110.164 108.800 -0.377 0.000 2.452 297 G HA2 -0.249 3.713 3.960 0.004 0.000 0.275 297 G HA3 -0.249 3.713 3.960 0.004 0.000 0.275 297 G C -0.267 174.432 174.900 -0.334 0.000 1.131 297 G CA -0.139 44.796 45.100 -0.275 0.000 1.031 297 G HN 0.112 nan 8.290 nan 0.000 0.511 298 F N 0.221 120.119 119.950 -0.087 0.000 2.371 298 F HA 0.508 5.037 4.527 0.003 0.000 0.329 298 F C 1.481 177.202 175.800 -0.131 0.000 1.107 298 F CA -0.339 57.578 58.000 -0.137 0.000 1.137 298 F CB 1.237 40.108 39.000 -0.216 0.000 1.214 298 F HN 0.066 nan 8.300 nan 0.000 0.536 299 T N 3.034 117.636 114.554 0.081 0.000 2.752 299 T HA 0.183 4.535 4.350 0.004 0.000 0.295 299 T C -0.426 174.186 174.700 -0.146 0.000 0.923 299 T CA -0.400 61.683 62.100 -0.028 0.000 1.112 299 T CB -0.097 68.757 68.868 -0.024 0.000 0.884 299 T HN 0.292 nan 8.240 nan 0.000 0.525 300 E N 3.422 123.519 120.200 -0.172 0.000 2.272 300 E HA 0.420 4.772 4.350 0.004 0.000 0.269 300 E C -2.370 174.172 176.600 -0.096 0.000 0.877 300 E CA -2.325 53.876 56.400 -0.332 0.000 0.755 300 E CB 1.189 30.576 29.700 -0.522 0.000 1.192 300 E HN 0.337 nan 8.360 nan 0.000 0.422 301 P HA 0.083 nan 4.420 nan 0.000 0.271 301 P C -1.653 175.735 177.300 0.146 0.000 1.238 301 P CA -0.799 62.342 63.100 0.069 0.000 0.794 301 P CB 0.066 31.828 31.700 0.103 0.000 0.959 302 P HA -0.110 nan 4.420 nan 0.000 0.219 302 P C 0.496 177.889 177.300 0.154 0.000 1.150 302 P CA 1.375 64.551 63.100 0.126 0.000 0.814 302 P CB -0.129 31.624 31.700 0.088 0.000 0.787 303 N N -1.712 117.083 118.700 0.158 0.000 2.313 303 N HA -0.055 4.687 4.740 0.004 0.000 0.207 303 N C -0.318 175.308 175.510 0.193 0.000 1.141 303 N CA -0.769 52.371 53.050 0.150 0.000 0.830 303 N CB -1.156 37.398 38.487 0.113 0.000 1.008 303 N HN 0.133 nan 8.380 nan 0.000 0.481 304 W N 2.309 123.632 121.300 0.038 0.000 2.529 304 W HA 0.428 5.090 4.660 0.003 0.000 0.319 304 W C -0.272 176.251 176.519 0.006 0.000 1.362 304 W CA -0.154 57.198 57.345 0.012 0.000 1.348 304 W CB -0.144 29.319 29.460 0.005 0.000 1.403 304 W HN 0.049 nan 8.180 nan 0.000 0.519 305 L N 0.000 120.929 121.223 -0.490 0.000 2.949 305 L HA 0.000 4.342 4.340 0.004 0.000 0.249 305 L CA 0.000 54.553 54.840 -0.479 0.000 0.813 305 L CB 0.000 41.416 42.059 -1.072 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502