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 1akz_1_A DATA FIRST_RESID 82 DATA SEQUENCE MEFFGESWKK HLSGEFGKPY FIKLMGFVAE ERKHYTVYPP PHQVFTWTQM DATA SEQUENCE CDIKDVKVVI LGQDPYHGPN QAHGLCFSVQ RPVPPPPSLE NIYKELSTDI DATA SEQUENCE EDFVHPGHGD LSGWAKQGVL LLNAVLTVRA HQANSHKERG WEQFTDAVVS DATA SEQUENCE WLNQNSNGLV FLLWGSYAQK KGSAIDRKRH HVLQTAHPSP LSVYRGFFGC DATA SEQUENCE RHFSKTNELL QKSGKKPIDW KEL 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 82 M HA 0.000 nan 4.480 nan 0.000 0.227 82 M C 0.000 176.126 176.300 -0.289 0.000 1.140 82 M CA 0.000 54.930 55.300 -0.617 0.000 0.988 82 M CB 0.000 31.743 32.600 -1.429 0.000 1.302 83 E N 3.194 123.285 120.200 -0.182 0.000 2.318 83 E HA 0.720 5.071 4.350 0.001 0.000 0.265 83 E C -0.619 175.984 176.600 0.006 0.000 1.069 83 E CA -0.007 56.248 56.400 -0.242 0.000 0.893 83 E CB 0.283 29.684 29.700 -0.499 0.000 1.076 83 E HN 0.555 nan 8.360 nan 0.000 0.414 84 F N -0.557 119.464 119.950 0.118 0.000 3.093 84 F HA -0.227 4.300 4.527 0.000 0.000 0.287 84 F C -0.313 175.573 175.800 0.144 0.000 0.882 84 F CA 0.407 58.492 58.000 0.142 0.000 1.063 84 F CB -1.948 37.170 39.000 0.197 0.000 1.097 84 F HN 0.316 nan 8.300 nan 0.000 0.604 85 F N 0.845 120.804 119.950 0.015 0.000 2.477 85 F HA 0.674 5.201 4.527 -0.000 0.000 0.335 85 F C 0.859 176.623 175.800 -0.060 0.000 1.130 85 F CA -1.080 56.841 58.000 -0.131 0.000 0.948 85 F CB 1.216 40.039 39.000 -0.295 0.000 1.154 85 F HN 0.048 nan 8.300 nan 0.000 0.439 86 G N 4.770 113.502 108.800 -0.114 0.000 2.321 86 G HA2 -0.017 3.943 3.960 0.001 0.000 0.237 86 G HA3 -0.017 3.943 3.960 0.001 0.000 0.237 86 G C 0.794 175.870 174.900 0.293 0.000 1.282 86 G CA -0.279 44.876 45.100 0.092 0.000 0.886 86 G HN 0.748 nan 8.290 nan 0.000 0.528 87 E N 1.500 121.826 120.200 0.211 0.000 2.058 87 E HA -0.204 4.146 4.350 0.001 0.000 0.194 87 E C 2.927 179.621 176.600 0.158 0.000 0.997 87 E CA 1.745 58.244 56.400 0.165 0.000 0.801 87 E CB -0.468 29.289 29.700 0.095 0.000 0.746 87 E HN 0.646 nan 8.360 nan 0.000 0.450 88 S N -0.293 115.497 115.700 0.150 0.000 2.399 88 S HA -0.164 4.307 4.470 0.001 0.000 0.231 88 S C 1.935 176.552 174.600 0.028 0.000 1.022 88 S CA 0.918 59.145 58.200 0.045 0.000 0.983 88 S CB -0.757 62.426 63.200 -0.029 0.000 0.803 88 S HN 0.277 nan 8.310 nan 0.000 0.480 89 W N 2.050 123.391 121.300 0.068 0.000 2.418 89 W HA 0.280 4.940 4.660 0.000 0.000 0.292 89 W C 2.662 179.323 176.519 0.238 0.000 1.213 89 W CA 0.528 57.930 57.345 0.096 0.000 1.283 89 W CB -0.276 29.168 29.460 -0.026 0.000 1.119 89 W HN 0.241 nan 8.180 nan 0.000 0.542 90 K N 1.197 121.927 120.400 0.550 0.000 2.097 90 K HA -0.233 4.088 4.320 0.001 0.000 0.206 90 K C 2.059 178.666 176.600 0.011 0.000 1.049 90 K CA 1.539 57.999 56.287 0.289 0.000 0.933 90 K CB -0.234 32.423 32.500 0.262 0.000 0.717 90 K HN 0.018 nan 8.250 nan 0.000 0.442 91 K N -0.464 119.895 120.400 -0.067 0.000 2.097 91 K HA -0.158 4.163 4.320 0.001 0.000 0.206 91 K C 1.762 178.120 176.600 -0.403 0.000 1.049 91 K CA 1.388 57.516 56.287 -0.265 0.000 0.933 91 K CB 0.045 32.314 32.500 -0.385 0.000 0.717 91 K HN 0.352 nan 8.250 nan 0.000 0.442 92 H N -0.829 118.141 119.070 -0.168 0.000 2.547 92 H HA 0.083 4.639 4.556 0.000 0.000 0.272 92 H C 1.362 176.507 175.328 -0.305 0.000 0.971 92 H CA 0.704 56.593 56.048 -0.266 0.000 1.245 92 H CB 0.524 29.892 29.762 -0.656 0.000 1.440 92 H HN 0.143 nan 8.280 nan 0.000 0.540 93 L N 1.088 122.188 121.223 -0.206 0.000 2.808 93 L HA 0.074 4.415 4.340 0.001 0.000 0.246 93 L C 2.118 178.549 176.870 -0.731 0.000 1.153 93 L CA 0.090 54.765 54.840 -0.275 0.000 0.956 93 L CB 0.192 42.241 42.059 -0.016 0.000 1.270 93 L HN 0.097 nan 8.230 nan 0.000 0.528 94 S N 0.092 115.389 115.700 -0.672 0.000 2.400 94 S HA -0.169 4.301 4.470 0.001 0.000 0.232 94 S C 2.098 176.311 174.600 -0.645 0.000 1.025 94 S CA 1.248 58.940 58.200 -0.846 0.000 0.993 94 S CB -0.870 62.175 63.200 -0.258 0.000 0.808 94 S HN 0.458 nan 8.310 nan 0.000 0.478 95 G N 1.751 110.334 108.800 -0.362 0.000 2.462 95 G HA2 -0.168 3.792 3.960 0.001 0.000 0.220 95 G HA3 -0.168 3.792 3.960 0.001 0.000 0.220 95 G C 1.455 176.237 174.900 -0.197 0.000 1.121 95 G CA 0.767 45.754 45.100 -0.188 0.000 0.758 95 G HN 0.484 nan 8.290 nan 0.000 0.559 96 E N 0.454 120.457 120.200 -0.329 0.000 2.204 96 E HA -0.041 4.309 4.350 0.001 0.000 0.194 96 E C 2.123 178.471 176.600 -0.421 0.000 0.989 96 E CA 0.332 56.607 56.400 -0.209 0.000 0.824 96 E CB -0.343 29.357 29.700 -0.001 0.000 0.756 96 E HN 0.479 nan 8.360 nan 0.000 0.477 97 F N 0.389 120.009 119.950 -0.549 0.000 2.269 97 F HA 0.004 4.530 4.527 -0.001 0.000 0.301 97 F C 2.339 177.998 175.800 -0.234 0.000 1.082 97 F CA 1.082 58.700 58.000 -0.636 0.000 1.360 97 F CB -1.058 37.652 39.000 -0.484 0.000 1.041 97 F HN 0.051 nan 8.300 nan 0.000 0.512 98 G N -0.363 108.439 108.800 0.004 0.000 3.042 98 G HA2 -0.007 3.954 3.960 0.001 0.000 0.212 98 G HA3 -0.007 3.954 3.960 0.001 0.000 0.212 98 G C 0.640 175.555 174.900 0.025 0.000 1.166 98 G CA -0.287 44.828 45.100 0.025 0.000 0.767 98 G HN 0.154 nan 8.290 nan 0.000 0.546 99 K N 0.833 121.241 120.400 0.013 0.000 2.270 99 K HA 0.196 4.517 4.320 0.001 0.000 0.276 99 K C -1.651 174.963 176.600 0.023 0.000 1.023 99 K CA -1.625 54.698 56.287 0.060 0.000 0.955 99 K CB 1.416 34.025 32.500 0.182 0.000 0.975 99 K HN -0.176 nan 8.250 nan 0.000 0.471 100 P HA -0.258 nan 4.420 nan 0.000 0.215 100 P C 1.119 178.446 177.300 0.046 0.000 1.163 100 P CA 1.533 64.672 63.100 0.065 0.000 0.894 100 P CB -0.119 31.637 31.700 0.093 0.000 0.791 101 Y N -2.036 118.315 120.300 0.085 0.000 2.207 101 Y HA -0.201 4.349 4.550 -0.000 0.000 0.287 101 Y C 2.131 178.059 175.900 0.046 0.000 1.156 101 Y CA 1.056 59.191 58.100 0.058 0.000 1.182 101 Y CB -1.623 36.889 38.460 0.086 0.000 0.979 101 Y HN -0.106 nan 8.280 nan 0.000 0.521 102 F N 0.555 119.852 119.950 -1.088 0.000 2.163 102 F HA -0.033 4.495 4.527 0.001 0.000 0.297 102 F C 2.118 177.690 175.800 -0.379 0.000 1.094 102 F CA 1.320 58.827 58.000 -0.823 0.000 1.290 102 F CB -0.319 38.203 39.000 -0.797 0.000 1.017 102 F HN 0.055 nan 8.300 nan 0.000 0.483 103 I N 0.047 120.566 120.570 -0.084 0.000 2.226 103 I HA -0.310 3.861 4.170 0.001 0.000 0.245 103 I C 2.140 178.182 176.117 -0.125 0.000 1.100 103 I CA 1.254 62.517 61.300 -0.063 0.000 1.374 103 I CB -0.343 37.655 38.000 -0.004 0.000 1.057 103 I HN 0.015 nan 8.210 nan 0.000 0.413 104 K N 0.430 120.760 120.400 -0.116 0.000 2.026 104 K HA -0.175 4.145 4.320 0.001 0.000 0.208 104 K C 1.885 178.403 176.600 -0.137 0.000 1.048 104 K CA 1.192 57.425 56.287 -0.089 0.000 0.929 104 K CB -0.596 31.873 32.500 -0.051 0.000 0.713 104 K HN 0.107 nan 8.250 nan 0.000 0.439 105 L N 0.280 121.337 121.223 -0.277 0.000 1.989 105 L HA -0.180 4.160 4.340 0.001 0.000 0.211 105 L C 1.849 178.494 176.870 -0.374 0.000 1.071 105 L CA 1.862 56.462 54.840 -0.400 0.000 0.749 105 L CB -0.457 41.157 42.059 -0.742 0.000 0.890 105 L HN 0.193 nan 8.230 nan 0.000 0.431 106 M N -0.325 118.987 119.600 -0.481 0.000 2.149 106 M HA -0.101 4.380 4.480 0.001 0.000 0.261 106 M C 2.287 178.501 176.300 -0.143 0.000 1.064 106 M CA 1.610 56.723 55.300 -0.311 0.000 1.102 106 M CB -2.188 30.251 32.600 -0.268 0.000 1.369 106 M HN 0.474 nan 8.290 nan 0.000 0.408 107 G N -0.656 108.081 108.800 -0.105 0.000 2.421 107 G HA2 -0.257 3.703 3.960 0.001 0.000 0.216 107 G HA3 -0.257 3.703 3.960 0.001 0.000 0.216 107 G C 1.451 176.339 174.900 -0.021 0.000 1.171 107 G CA 0.555 45.629 45.100 -0.044 0.000 0.775 107 G HN 0.415 nan 8.290 nan 0.000 0.543 108 F N 1.549 121.413 119.950 -0.143 0.000 2.095 108 F HA -0.118 4.412 4.527 0.005 0.000 0.298 108 F C 2.630 178.355 175.800 -0.125 0.000 1.104 108 F CA 1.629 59.544 58.000 -0.140 0.000 1.232 108 F CB -0.448 38.428 39.000 -0.205 0.000 0.987 108 F HN 0.006 nan 8.300 nan 0.000 0.475 109 V N 0.753 120.480 119.914 -0.312 0.000 2.343 109 V HA -0.283 3.837 4.120 0.001 0.000 0.247 109 V C 2.798 178.787 176.094 -0.176 0.000 1.051 109 V CA 1.722 63.854 62.300 -0.280 0.000 1.036 109 V CB -1.665 30.159 31.823 0.002 0.000 0.654 109 V HN 0.522 nan 8.190 nan 0.000 0.451 110 A N -0.021 122.731 122.820 -0.113 0.000 1.902 110 A HA -0.262 4.059 4.320 0.001 0.000 0.217 110 A C 2.205 179.743 177.584 -0.077 0.000 1.181 110 A CA 2.089 54.087 52.037 -0.065 0.000 0.623 110 A CB -0.515 18.459 19.000 -0.042 0.000 0.818 110 A HN 0.533 nan 8.150 nan 0.000 0.443 111 E N 0.259 120.402 120.200 -0.095 0.000 2.077 111 E HA -0.172 4.178 4.350 0.001 0.000 0.193 111 E C 1.963 178.578 176.600 0.024 0.000 0.989 111 E CA 1.557 57.943 56.400 -0.023 0.000 0.800 111 E CB -0.222 29.472 29.700 -0.010 0.000 0.746 111 E HN 0.573 nan 8.360 nan 0.000 0.452 112 E N 0.226 120.338 120.200 -0.147 0.000 2.085 112 E HA -0.173 4.178 4.350 0.001 0.000 0.194 112 E C 2.152 178.816 176.600 0.107 0.000 0.994 112 E CA 0.943 57.333 56.400 -0.016 0.000 0.801 112 E CB -0.212 29.314 29.700 -0.289 0.000 0.743 112 E HN 0.308 nan 8.360 nan 0.000 0.453 113 R N 0.659 121.159 120.500 0.000 0.000 2.237 113 R HA -0.041 4.299 4.340 0.001 0.000 0.219 113 R C 2.151 178.405 176.300 -0.078 0.000 1.080 113 R CA 0.631 56.725 56.100 -0.010 0.000 0.995 113 R CB 0.006 30.298 30.300 -0.014 0.000 0.875 113 R HN 0.102 nan 8.270 nan 0.000 0.462 114 K N -0.626 119.679 120.400 -0.157 0.000 2.167 114 K HA -0.045 4.276 4.320 0.001 0.000 0.203 114 K C 1.388 177.647 176.600 -0.568 0.000 1.052 114 K CA 0.847 56.907 56.287 -0.377 0.000 0.956 114 K CB 0.143 32.329 32.500 -0.523 0.000 0.735 114 K HN 0.340 nan 8.250 nan 0.000 0.451 115 H N -1.852 117.149 119.070 -0.115 0.000 2.750 115 H HA 0.172 4.729 4.556 0.002 0.000 0.263 115 H C -0.117 174.835 175.328 -0.626 0.000 0.964 115 H CA 0.362 56.203 56.048 -0.345 0.000 1.205 115 H CB 0.599 30.135 29.762 -0.378 0.000 1.454 115 H HN 0.031 nan 8.280 nan 0.000 0.503 116 Y N -0.132 120.178 120.300 0.016 0.000 2.638 116 Y HA 0.291 4.842 4.550 0.002 0.000 0.339 116 Y C 0.249 176.097 175.900 -0.087 0.000 1.084 116 Y CA -1.031 57.056 58.100 -0.021 0.000 1.068 116 Y CB 1.161 39.611 38.460 -0.016 0.000 1.294 116 Y HN -0.296 nan 8.280 nan 0.000 0.480 117 T N 2.298 116.879 114.554 0.045 0.000 2.749 117 T HA 0.497 4.847 4.350 0.001 0.000 0.295 117 T C -0.691 173.806 174.700 -0.338 0.000 0.936 117 T CA -0.412 61.597 62.100 -0.152 0.000 1.060 117 T CB 0.206 68.952 68.868 -0.204 0.000 0.904 117 T HN 0.287 nan 8.240 nan 0.000 0.500 118 V N 4.695 124.428 119.914 -0.302 0.000 2.513 118 V HA 0.478 4.598 4.120 0.001 0.000 0.299 118 V C -1.041 174.873 176.094 -0.300 0.000 1.035 118 V CA -0.919 61.198 62.300 -0.306 0.000 0.889 118 V CB 1.200 32.987 31.823 -0.060 0.000 0.988 118 V HN 0.717 nan 8.190 nan 0.000 0.440 119 Y N 4.682 124.928 120.300 -0.090 0.000 2.446 119 Y HA 0.616 5.167 4.550 0.001 0.000 0.338 119 Y C -2.257 173.568 175.900 -0.125 0.000 1.055 119 Y CA -3.160 54.883 58.100 -0.095 0.000 1.101 119 Y CB 1.335 39.739 38.460 -0.093 0.000 1.221 119 Y HN 0.434 nan 8.280 nan 0.000 0.460 120 P HA 0.200 nan 4.420 nan 0.000 0.277 120 P C -2.560 174.757 177.300 0.028 0.000 1.271 120 P CA -1.407 61.716 63.100 0.037 0.000 0.795 120 P CB 0.030 31.668 31.700 -0.103 0.000 1.101 121 P HA 0.060 nan 4.420 nan 0.000 0.271 121 P C -2.016 175.246 177.300 -0.064 0.000 1.233 121 P CA -1.097 62.018 63.100 0.025 0.000 0.789 121 P CB -0.726 31.027 31.700 0.090 0.000 0.951 122 P HA -0.221 nan 4.420 nan 0.000 0.216 122 P C 1.477 178.637 177.300 -0.233 0.000 1.154 122 P CA 1.842 64.925 63.100 -0.029 0.000 0.865 122 P CB -0.637 31.097 31.700 0.057 0.000 0.789 123 H N -1.238 117.460 119.070 -0.620 0.000 2.559 123 H HA 0.082 4.639 4.556 0.001 0.000 0.273 123 H C 1.023 176.108 175.328 -0.405 0.000 1.000 123 H CA 0.876 56.298 56.048 -1.043 0.000 1.195 123 H CB -0.592 28.561 29.762 -1.014 0.000 1.368 123 H HN 0.283 nan 8.280 nan 0.000 0.592 124 Q N 0.349 119.801 119.800 -0.579 0.000 2.189 124 Q HA 0.185 4.525 4.340 0.001 0.000 0.223 124 Q C 1.760 177.591 176.000 -0.282 0.000 0.828 124 Q CA -0.073 55.483 55.803 -0.412 0.000 0.967 124 Q CB 1.239 29.702 28.738 -0.458 0.000 1.139 124 Q HN 0.178 nan 8.270 nan 0.000 0.497 125 V N -0.029 119.699 119.914 -0.310 0.000 2.490 125 V HA -0.170 3.951 4.120 0.001 0.000 0.250 125 V C 0.792 176.521 176.094 -0.608 0.000 1.061 125 V CA 1.682 63.690 62.300 -0.486 0.000 1.064 125 V CB -0.200 31.249 31.823 -0.623 0.000 0.670 125 V HN 0.307 nan 8.190 nan 0.000 0.461 126 F N -0.620 119.247 119.950 -0.139 0.000 2.855 126 F HA 0.254 4.781 4.527 0.000 0.000 0.317 126 F C 1.729 177.090 175.800 -0.731 0.000 1.169 126 F CA -0.320 57.331 58.000 -0.582 0.000 1.299 126 F CB -0.690 37.949 39.000 -0.602 0.000 0.962 126 F HN -0.104 nan 8.300 nan 0.000 0.506 127 T N 0.295 114.687 114.554 -0.269 0.000 2.778 127 T HA -0.232 4.118 4.350 0.001 0.000 0.269 127 T C 1.917 176.473 174.700 -0.239 0.000 1.050 127 T CA 1.851 63.835 62.100 -0.192 0.000 1.137 127 T CB -0.289 68.516 68.868 -0.104 0.000 0.860 127 T HN 0.666 nan 8.240 nan 0.000 0.468 128 W N 2.375 123.525 121.300 -0.249 0.000 2.538 128 W HA -0.031 4.630 4.660 0.001 0.000 0.254 128 W C 1.486 177.638 176.519 -0.611 0.000 1.249 128 W CA 1.312 58.465 57.345 -0.321 0.000 1.253 128 W CB -1.620 27.662 29.460 -0.296 0.000 1.130 128 W HN 0.388 nan 8.180 nan 0.000 0.618 129 T N -2.361 111.433 114.554 -1.268 0.000 3.040 129 T HA 0.100 4.450 4.350 0.001 0.000 0.250 129 T C 1.493 175.784 174.700 -0.681 0.000 1.058 129 T CA 0.307 61.385 62.100 -1.703 0.000 0.988 129 T CB -0.103 67.512 68.868 -2.088 0.000 0.993 129 T HN 0.233 nan 8.240 nan 0.000 0.519 130 Q N -0.312 119.264 119.800 -0.374 0.000 2.352 130 Q HA 0.328 4.668 4.340 0.001 0.000 0.212 130 Q C 1.624 177.627 176.000 0.005 0.000 0.888 130 Q CA 0.095 55.832 55.803 -0.111 0.000 0.934 130 Q CB 0.175 28.872 28.738 -0.069 0.000 1.093 130 Q HN 0.383 nan 8.270 nan 0.000 0.523 131 M N -0.201 119.408 119.600 0.016 0.000 2.435 131 M HA 0.082 4.562 4.480 0.001 0.000 0.265 131 M C 1.012 177.394 176.300 0.138 0.000 1.104 131 M CA 0.449 55.799 55.300 0.084 0.000 1.140 131 M CB -0.089 32.566 32.600 0.093 0.000 1.372 131 M HN 0.241 nan 8.290 nan 0.000 0.456 132 C N -2.334 117.093 119.300 0.212 0.000 3.285 132 C HA 0.530 4.991 4.460 0.001 0.000 0.325 132 C C -0.429 174.770 174.990 0.349 0.000 1.304 132 C CA -1.728 57.432 59.018 0.238 0.000 1.319 132 C CB 1.413 29.284 27.740 0.218 0.000 1.640 132 C HN 0.385 nan 8.230 nan 0.000 0.477 133 D N 0.511 121.030 120.400 0.199 0.000 2.414 133 D HA 0.063 4.703 4.640 0.001 0.000 0.242 133 D C 1.073 177.328 176.300 -0.074 0.000 1.129 133 D CA 0.118 54.173 54.000 0.093 0.000 0.885 133 D CB 1.017 41.839 40.800 0.036 0.000 1.198 133 D HN 0.737 nan 8.370 nan 0.000 0.437 134 I N 3.167 123.394 120.570 -0.572 0.000 2.335 134 I HA -0.313 3.857 4.170 0.001 0.000 0.251 134 I C 1.891 177.751 176.117 -0.429 0.000 1.129 134 I CA 1.521 62.160 61.300 -1.102 0.000 1.402 134 I CB 0.126 37.168 38.000 -1.596 0.000 1.069 134 I HN 0.367 nan 8.210 nan 0.000 0.424 135 K N -0.801 119.471 120.400 -0.213 0.000 2.487 135 K HA 0.015 4.335 4.320 0.001 0.000 0.192 135 K C 1.000 177.584 176.600 -0.026 0.000 1.027 135 K CA 0.749 56.993 56.287 -0.072 0.000 1.054 135 K CB -0.097 32.386 32.500 -0.027 0.000 0.824 135 K HN 0.216 nan 8.250 nan 0.000 0.510 136 D N 0.717 121.107 120.400 -0.016 0.000 2.349 136 D HA 0.037 4.677 4.640 0.001 0.000 0.214 136 D C -0.295 176.029 176.300 0.039 0.000 1.063 136 D CA 0.024 54.037 54.000 0.022 0.000 0.847 136 D CB 0.383 41.210 40.800 0.045 0.000 0.933 136 D HN -0.018 nan 8.370 nan 0.000 0.513 137 V N 1.530 121.471 119.914 0.046 0.000 2.599 137 V HA -0.048 4.072 4.120 0.001 0.000 0.300 137 V C 1.413 177.513 176.094 0.011 0.000 1.034 137 V CA 0.864 63.207 62.300 0.072 0.000 1.115 137 V CB 1.233 33.123 31.823 0.111 0.000 0.934 137 V HN 0.001 nan 8.190 nan 0.000 0.485 138 K N 2.967 123.359 120.400 -0.014 0.000 2.474 138 K HA 0.334 4.655 4.320 0.001 0.000 0.202 138 K C -0.520 176.028 176.600 -0.088 0.000 1.248 138 K CA 0.181 56.443 56.287 -0.040 0.000 0.946 138 K CB 1.418 33.894 32.500 -0.039 0.000 1.102 138 K HN 0.477 nan 8.250 nan 0.000 0.541 139 V N 1.917 121.772 119.914 -0.098 0.000 2.760 139 V HA 0.362 4.482 4.120 0.001 0.000 0.309 139 V C -0.921 175.077 176.094 -0.160 0.000 1.077 139 V CA -0.948 61.276 62.300 -0.127 0.000 0.910 139 V CB 2.326 34.134 31.823 -0.026 0.000 1.008 139 V HN -0.214 nan 8.190 nan 0.000 0.424 140 V N 5.468 125.202 119.914 -0.300 0.000 2.487 140 V HA 0.559 4.680 4.120 0.001 0.000 0.298 140 V C -0.466 175.540 176.094 -0.148 0.000 1.028 140 V CA -0.395 61.757 62.300 -0.247 0.000 0.860 140 V CB 1.829 33.361 31.823 -0.485 0.000 0.991 140 V HN 0.695 nan 8.190 nan 0.000 0.427 141 I N 5.705 126.223 120.570 -0.087 0.000 2.382 141 I HA 0.434 4.605 4.170 0.001 0.000 0.286 141 I C -0.562 175.519 176.117 -0.061 0.000 1.002 141 I CA -0.413 60.791 61.300 -0.160 0.000 1.135 141 I CB 1.628 39.543 38.000 -0.140 0.000 1.288 141 I HN 0.349 nan 8.210 nan 0.000 0.448 142 L N 5.918 127.111 121.223 -0.051 0.000 2.289 142 L HA 0.631 4.971 4.340 0.001 0.000 0.285 142 L C 0.709 177.603 176.870 0.041 0.000 1.049 142 L CA -0.273 54.571 54.840 0.006 0.000 0.804 142 L CB 1.349 43.441 42.059 0.056 0.000 1.195 142 L HN 0.674 nan 8.230 nan 0.000 0.428 143 G N 1.109 109.876 108.800 -0.055 0.000 2.820 143 G HA2 0.389 4.350 3.960 0.001 0.000 0.291 143 G HA3 0.389 4.350 3.960 0.001 0.000 0.291 143 G C -0.254 174.551 174.900 -0.157 0.000 1.323 143 G CA -0.215 44.783 45.100 -0.171 0.000 1.055 143 G HN 0.617 nan 8.290 nan 0.000 0.520 144 Q N -1.553 118.058 119.800 -0.314 0.000 2.527 144 Q HA 0.203 4.543 4.340 0.001 0.000 0.194 144 Q C -0.558 175.195 176.000 -0.411 0.000 0.963 144 Q CA 0.163 55.662 55.803 -0.507 0.000 0.861 144 Q CB 0.532 28.819 28.738 -0.751 0.000 1.051 144 Q HN 0.469 nan 8.270 nan 0.000 0.605 145 D N 0.357 120.521 120.400 -0.393 0.000 2.457 145 D HA 0.402 5.042 4.640 0.001 0.000 0.240 145 D C -2.641 173.435 176.300 -0.373 0.000 1.041 145 D CA -2.219 51.596 54.000 -0.308 0.000 0.861 145 D CB 1.989 42.650 40.800 -0.231 0.000 1.394 145 D HN -0.014 nan 8.370 nan 0.000 0.473 146 P HA 0.158 nan 4.420 nan 0.000 0.274 146 P C -0.771 176.343 177.300 -0.311 0.000 1.237 146 P CA -0.210 62.676 63.100 -0.357 0.000 0.793 146 P CB 0.231 31.793 31.700 -0.230 0.000 0.977 147 Y N 1.078 121.275 120.300 -0.172 0.000 2.597 147 Y HA -0.014 4.537 4.550 0.001 0.000 0.336 147 Y C 2.149 177.953 175.900 -0.160 0.000 1.216 147 Y CA 0.711 58.672 58.100 -0.232 0.000 1.463 147 Y CB -0.137 38.185 38.460 -0.231 0.000 1.303 147 Y HN 0.525 nan 8.280 nan 0.000 0.576 148 H N 0.404 119.548 119.070 0.123 0.000 2.586 148 H HA 0.332 4.889 4.556 0.002 0.000 0.273 148 H C 0.651 176.024 175.328 0.075 0.000 0.997 148 H CA 0.255 56.369 56.048 0.110 0.000 1.177 148 H CB 0.231 30.014 29.762 0.035 0.000 1.471 148 H HN 0.698 nan 8.280 nan 0.000 0.538 149 G N 2.118 110.879 108.800 -0.065 0.000 2.476 149 G HA2 0.344 4.305 3.960 0.001 0.000 0.286 149 G HA3 0.344 4.305 3.960 0.001 0.000 0.286 149 G C -2.732 171.991 174.900 -0.295 0.000 1.177 149 G CA -1.517 43.541 45.100 -0.070 0.000 0.870 149 G HN 0.038 nan 8.290 nan 0.000 0.528 150 P HA 0.015 nan 4.420 nan 0.000 0.262 150 P C 0.151 177.233 177.300 -0.363 0.000 1.182 150 P CA 0.189 63.096 63.100 -0.322 0.000 0.761 150 P CB 0.335 32.029 31.700 -0.011 0.000 0.795 151 N N 0.992 119.403 118.700 -0.482 0.000 2.828 151 N HA -0.218 4.522 4.740 0.001 0.000 0.248 151 N C 0.738 176.093 175.510 -0.258 0.000 1.044 151 N CA 1.008 53.881 53.050 -0.295 0.000 0.851 151 N CB -1.031 37.354 38.487 -0.171 0.000 1.136 151 N HN 0.624 nan 8.380 nan 0.000 0.572 152 Q N 0.500 120.116 119.800 -0.307 0.000 2.063 152 Q HA 0.260 4.600 4.340 0.001 0.000 0.194 152 Q C 1.018 177.010 176.000 -0.013 0.000 0.974 152 Q CA 1.056 56.737 55.803 -0.203 0.000 0.827 152 Q CB 0.147 28.724 28.738 -0.269 0.000 0.902 152 Q HN 0.412 nan 8.270 nan 0.000 0.462 153 A N 1.558 124.382 122.820 0.007 0.000 2.440 153 A HA 0.129 4.449 4.320 0.001 0.000 0.251 153 A C -0.205 177.420 177.584 0.069 0.000 1.089 153 A CA 0.144 52.235 52.037 0.089 0.000 0.779 153 A CB -0.318 18.681 19.000 -0.002 0.000 1.022 153 A HN 0.637 nan 8.150 nan 0.000 0.492 154 H N -0.114 118.915 119.070 -0.068 0.000 2.904 154 H HA 0.491 5.048 4.556 0.001 0.000 0.242 154 H C 0.697 175.966 175.328 -0.098 0.000 1.193 154 H CA 0.188 56.169 56.048 -0.111 0.000 0.946 154 H CB 0.003 29.706 29.762 -0.097 0.000 2.135 154 H HN 1.401 nan 8.280 nan 0.000 0.652 155 G N 0.564 109.213 108.800 -0.250 0.000 2.179 155 G HA2 -0.214 3.746 3.960 0.001 0.000 0.220 155 G HA3 -0.214 3.746 3.960 0.001 0.000 0.220 155 G C -0.337 174.478 174.900 -0.143 0.000 0.990 155 G CA 0.080 45.074 45.100 -0.177 0.000 0.646 155 G HN 0.360 nan 8.290 nan 0.000 0.517 156 L N 1.032 122.056 121.223 -0.331 0.000 2.386 156 L HA 0.538 4.879 4.340 0.001 0.000 0.271 156 L C 1.396 178.153 176.870 -0.188 0.000 0.993 156 L CA -1.121 53.594 54.840 -0.208 0.000 0.819 156 L CB 1.968 43.899 42.059 -0.214 0.000 1.294 156 L HN 0.464 nan 8.230 nan 0.000 0.414 157 C N 0.278 119.482 119.300 -0.160 0.000 2.676 157 C HA 0.375 4.836 4.460 0.001 0.000 0.416 157 C C 1.318 176.295 174.990 -0.022 0.000 1.299 157 C CA -0.332 58.530 59.018 -0.260 0.000 2.048 157 C CB -0.441 27.103 27.740 -0.327 0.000 2.713 157 C HN 0.912 nan 8.230 nan 0.000 0.624 158 F N -0.011 119.930 119.950 -0.014 0.000 2.691 158 F HA -0.207 4.321 4.527 0.001 0.000 0.487 158 F C 1.430 177.363 175.800 0.221 0.000 0.547 158 F CA 1.675 59.762 58.000 0.145 0.000 0.988 158 F CB -1.850 37.234 39.000 0.140 0.000 1.675 158 F HN 0.906 nan 8.300 nan 0.000 0.269 159 S N 0.199 116.094 115.700 0.325 0.000 2.562 159 S HA 0.678 5.148 4.470 0.001 0.000 0.275 159 S C -0.311 174.513 174.600 0.372 0.000 1.281 159 S CA 0.070 58.448 58.200 0.297 0.000 1.045 159 S CB 1.081 64.427 63.200 0.244 0.000 0.962 159 S HN 0.568 nan 8.310 nan 0.000 0.503 160 V N 2.953 123.002 119.914 0.225 0.000 2.789 160 V HA 0.630 4.750 4.120 0.001 0.000 0.311 160 V C -0.667 175.392 176.094 -0.058 0.000 1.073 160 V CA -1.003 61.343 62.300 0.076 0.000 0.921 160 V CB 1.522 33.264 31.823 -0.134 0.000 1.009 160 V HN 0.850 nan 8.190 nan 0.000 0.426 161 Q N 1.633 121.286 119.800 -0.245 0.000 2.221 161 Q HA 0.515 4.856 4.340 0.001 0.000 0.242 161 Q C -0.244 175.648 176.000 -0.180 0.000 0.940 161 Q CA -0.821 54.788 55.803 -0.322 0.000 0.896 161 Q CB 1.805 30.252 28.738 -0.486 0.000 1.226 161 Q HN 0.692 nan 8.270 nan 0.000 0.463 162 R N 1.786 122.188 120.500 -0.162 0.000 2.698 162 R HA -0.007 4.333 4.340 0.001 0.000 0.266 162 R C -1.469 174.769 176.300 -0.103 0.000 1.026 162 R CA -0.545 55.490 56.100 -0.108 0.000 1.102 162 R CB 0.126 30.355 30.300 -0.119 0.000 0.978 162 R HN 0.454 nan 8.270 nan 0.000 0.436 163 P HA 0.076 nan 4.420 nan 0.000 0.254 163 P C -0.548 176.724 177.300 -0.046 0.000 1.494 163 P CA 0.042 63.113 63.100 -0.050 0.000 0.961 163 P CB 0.381 32.057 31.700 -0.040 0.000 1.493 164 V N 4.346 124.218 119.914 -0.070 0.000 2.521 164 V HA 0.116 4.236 4.120 0.001 0.000 0.286 164 V C -1.565 174.499 176.094 -0.050 0.000 1.034 164 V CA -1.175 61.077 62.300 -0.081 0.000 1.045 164 V CB 0.251 31.994 31.823 -0.134 0.000 0.974 164 V HN 0.216 nan 8.190 nan 0.000 0.480 165 P HA 0.265 nan 4.420 nan 0.000 0.274 165 P C -2.770 174.516 177.300 -0.023 0.000 1.231 165 P CA -1.825 61.274 63.100 -0.001 0.000 0.790 165 P CB 0.084 31.784 31.700 -0.001 0.000 0.951 166 P HA 0.108 nan 4.420 nan 0.000 0.264 166 P C -2.000 175.269 177.300 -0.052 0.000 1.193 166 P CA -0.625 62.467 63.100 -0.013 0.000 0.763 166 P CB -0.896 30.834 31.700 0.050 0.000 0.810 167 P HA 0.100 nan 4.420 nan 0.000 0.272 167 P C -2.067 175.217 177.300 -0.027 0.000 1.240 167 P CA -1.536 61.512 63.100 -0.086 0.000 0.791 167 P CB -0.073 31.551 31.700 -0.126 0.000 0.978 168 P HA -0.183 nan 4.420 nan 0.000 0.216 168 P C 1.796 179.075 177.300 -0.035 0.000 1.154 168 P CA 1.919 65.019 63.100 -0.001 0.000 0.865 168 P CB -0.263 31.444 31.700 0.013 0.000 0.789 169 S N -0.861 114.837 115.700 -0.003 0.000 2.370 169 S HA -0.154 4.316 4.470 0.001 0.000 0.226 169 S C 1.756 176.241 174.600 -0.192 0.000 1.033 169 S CA 1.075 59.235 58.200 -0.067 0.000 1.011 169 S CB -1.078 62.230 63.200 0.180 0.000 0.852 169 S HN 0.068 nan 8.310 nan 0.000 0.457 170 L N 2.057 123.209 121.223 -0.119 0.000 2.109 170 L HA 0.034 4.374 4.340 0.001 0.000 0.207 170 L C 2.119 178.724 176.870 -0.442 0.000 1.086 170 L CA 1.657 56.308 54.840 -0.315 0.000 0.760 170 L CB -0.690 41.202 42.059 -0.279 0.000 0.910 170 L HN 0.085 nan 8.230 nan 0.000 0.437 171 E N 0.007 120.086 120.200 -0.202 0.000 2.118 171 E HA -0.205 4.146 4.350 0.001 0.000 0.195 171 E C 1.899 178.509 176.600 0.017 0.000 0.992 171 E CA 1.112 57.496 56.400 -0.026 0.000 0.804 171 E CB -0.372 29.377 29.700 0.082 0.000 0.741 171 E HN 0.570 nan 8.360 nan 0.000 0.458 172 N N 0.700 119.364 118.700 -0.060 0.000 2.188 172 N HA -0.060 4.680 4.740 0.001 0.000 0.184 172 N C 2.060 177.605 175.510 0.059 0.000 1.018 172 N CA 0.529 53.582 53.050 0.005 0.000 0.858 172 N CB -0.227 38.078 38.487 -0.302 0.000 0.989 172 N HN 0.216 nan 8.380 nan 0.000 0.426 173 I N 0.177 120.644 120.570 -0.172 0.000 2.179 173 I HA -0.297 3.873 4.170 0.001 0.000 0.242 173 I C 1.731 177.829 176.117 -0.032 0.000 1.088 173 I CA 1.080 62.343 61.300 -0.063 0.000 1.357 173 I CB -0.294 37.574 38.000 -0.221 0.000 1.051 173 I HN 0.063 nan 8.210 nan 0.000 0.409 174 Y N 1.261 121.479 120.300 -0.137 0.000 2.224 174 Y HA -0.215 4.336 4.550 0.001 0.000 0.289 174 Y C 2.497 178.331 175.900 -0.111 0.000 1.146 174 Y CA 0.878 58.852 58.100 -0.210 0.000 1.182 174 Y CB -0.929 37.439 38.460 -0.154 0.000 0.983 174 Y HN 0.120 nan 8.280 nan 0.000 0.524 175 K N -0.112 120.402 120.400 0.190 0.000 2.026 175 K HA -0.230 4.090 4.320 0.001 0.000 0.208 175 K C 2.104 178.735 176.600 0.052 0.000 1.048 175 K CA 1.687 58.056 56.287 0.137 0.000 0.929 175 K CB -0.155 32.447 32.500 0.171 0.000 0.713 175 K HN 0.088 nan 8.250 nan 0.000 0.439 176 E N 1.262 121.546 120.200 0.140 0.000 2.077 176 E HA -0.155 4.195 4.350 0.001 0.000 0.193 176 E C 1.787 178.317 176.600 -0.116 0.000 0.989 176 E CA 1.196 57.621 56.400 0.041 0.000 0.800 176 E CB -0.237 29.489 29.700 0.044 0.000 0.746 176 E HN 0.197 nan 8.360 nan 0.000 0.452 177 L N 0.477 121.495 121.223 -0.340 0.000 2.079 177 L HA -0.199 4.141 4.340 0.001 0.000 0.210 177 L C 2.545 179.213 176.870 -0.337 0.000 1.081 177 L CA 1.591 56.033 54.840 -0.665 0.000 0.752 177 L CB -0.515 40.676 42.059 -1.447 0.000 0.896 177 L HN 0.267 nan 8.230 nan 0.000 0.433 178 S N -1.786 113.842 115.700 -0.120 0.000 2.423 178 S HA -0.153 4.317 4.470 0.001 0.000 0.231 178 S C 1.866 176.488 174.600 0.036 0.000 1.014 178 S CA 1.289 59.553 58.200 0.107 0.000 0.965 178 S CB -0.685 62.619 63.200 0.174 0.000 0.785 178 S HN 0.584 nan 8.310 nan 0.000 0.495 179 T N -2.303 112.235 114.554 -0.025 0.000 3.051 179 T HA 0.143 4.494 4.350 0.001 0.000 0.255 179 T C 1.362 176.045 174.700 -0.029 0.000 1.085 179 T CA 0.772 62.853 62.100 -0.032 0.000 1.109 179 T CB -0.150 68.677 68.868 -0.068 0.000 0.921 179 T HN 0.335 nan 8.240 nan 0.000 0.488 180 D N 0.723 121.098 120.400 -0.043 0.000 2.269 180 D HA 0.106 4.746 4.640 0.001 0.000 0.220 180 D C 0.276 176.576 176.300 0.000 0.000 0.962 180 D CA 0.195 54.177 54.000 -0.029 0.000 0.884 180 D CB 0.105 40.890 40.800 -0.024 0.000 1.023 180 D HN 0.254 nan 8.370 nan 0.000 0.484 181 I N 2.461 123.029 120.570 -0.002 0.000 2.307 181 I HA 0.107 4.278 4.170 0.001 0.000 0.289 181 I C 1.415 177.600 176.117 0.112 0.000 1.021 181 I CA -0.173 61.170 61.300 0.072 0.000 1.224 181 I CB 1.036 39.094 38.000 0.098 0.000 1.376 181 I HN 0.198 nan 8.210 nan 0.000 0.470 182 E N 4.664 124.920 120.200 0.093 0.000 2.118 182 E HA -0.255 4.096 4.350 0.001 0.000 0.195 182 E C 0.501 177.159 176.600 0.097 0.000 0.992 182 E CA 1.664 58.112 56.400 0.081 0.000 0.804 182 E CB -0.023 29.712 29.700 0.058 0.000 0.741 182 E HN 0.661 nan 8.360 nan 0.000 0.458 183 D N 0.108 120.579 120.400 0.118 0.000 2.336 183 D HA -0.033 4.607 4.640 0.001 0.000 0.228 183 D C -0.378 175.986 176.300 0.108 0.000 1.120 183 D CA -0.534 53.523 54.000 0.095 0.000 0.839 183 D CB -0.612 40.236 40.800 0.079 0.000 0.932 183 D HN 0.163 nan 8.370 nan 0.000 0.509 184 F N 1.326 121.290 119.950 0.024 0.000 2.495 184 F HA 0.303 4.830 4.527 0.001 0.000 0.365 184 F C -0.323 175.466 175.800 -0.018 0.000 1.090 184 F CA -0.529 57.477 58.000 0.009 0.000 1.235 184 F CB 0.902 39.895 39.000 -0.012 0.000 1.119 184 F HN -0.249 nan 8.300 nan 0.000 0.562 185 V N 6.267 125.596 119.914 -0.976 0.000 2.487 185 V HA 0.145 4.265 4.120 0.001 0.000 0.298 185 V C -0.239 175.250 176.094 -1.010 0.000 1.028 185 V CA -0.953 60.943 62.300 -0.674 0.000 0.860 185 V CB 1.180 32.779 31.823 -0.374 0.000 0.991 185 V HN 0.621 nan 8.190 nan 0.000 0.427 186 H N 8.373 127.072 119.070 -0.618 0.000 2.975 186 H HA 0.151 4.707 4.556 0.001 0.000 0.303 186 H C -1.469 173.570 175.328 -0.481 0.000 1.023 186 H CA -1.383 54.347 56.048 -0.530 0.000 1.473 186 H CB 1.676 31.315 29.762 -0.205 0.000 1.498 186 H HN 0.437 nan 8.280 nan 0.000 0.549 187 P HA 0.072 nan 4.420 nan 0.000 0.241 187 P C 0.804 178.049 177.300 -0.093 0.000 1.191 187 P CA 1.072 63.992 63.100 -0.299 0.000 0.771 187 P CB 0.489 31.813 31.700 -0.626 0.000 0.929 188 G N 0.654 109.564 108.800 0.184 0.000 2.184 188 G HA2 -0.228 3.732 3.960 0.001 0.000 0.264 188 G HA3 -0.228 3.732 3.960 0.001 0.000 0.264 188 G C 0.046 175.066 174.900 0.201 0.000 0.975 188 G CA 0.621 45.806 45.100 0.142 0.000 0.642 188 G HN 0.756 nan 8.290 nan 0.000 0.536 189 H N -3.717 115.460 119.070 0.179 0.000 2.941 189 H HA 0.699 5.255 4.556 0.000 0.000 0.344 189 H C 0.739 176.178 175.328 0.184 0.000 1.235 189 H CA -0.510 55.612 56.048 0.123 0.000 1.149 189 H CB 1.377 31.163 29.762 0.039 0.000 1.885 189 H HN 0.479 nan 8.280 nan 0.000 0.558 190 G N -0.382 108.597 108.800 0.298 0.000 3.774 190 G HA2 0.064 4.025 3.960 0.001 0.000 0.287 190 G HA3 0.064 4.025 3.960 0.001 0.000 0.287 190 G C -0.639 174.384 174.900 0.205 0.000 1.030 190 G CA -0.146 45.064 45.100 0.183 0.000 0.824 190 G HN 0.683 nan 8.290 nan 0.000 0.518 191 D N 1.097 121.733 120.400 0.394 0.000 2.339 191 D HA 0.168 4.808 4.640 0.001 0.000 0.241 191 D C 1.078 177.473 176.300 0.157 0.000 1.183 191 D CA -0.333 53.796 54.000 0.216 0.000 0.859 191 D CB 1.034 41.843 40.800 0.013 0.000 1.067 191 D HN 0.074 nan 8.370 nan 0.000 0.484 192 L N 2.989 124.262 121.223 0.084 0.000 2.653 192 L HA 0.059 4.399 4.340 0.001 0.000 0.232 192 L C 2.012 178.906 176.870 0.040 0.000 1.169 192 L CA -0.226 54.541 54.840 -0.121 0.000 0.951 192 L CB -0.079 41.892 42.059 -0.147 0.000 1.181 192 L HN 0.241 nan 8.230 nan 0.000 0.460 193 S N 0.979 116.752 115.700 0.122 0.000 2.387 193 S HA -0.178 4.292 4.470 0.001 0.000 0.230 193 S C 2.161 176.850 174.600 0.148 0.000 1.035 193 S CA 1.601 59.888 58.200 0.146 0.000 1.014 193 S CB -0.287 62.989 63.200 0.126 0.000 0.836 193 S HN 0.683 nan 8.310 nan 0.000 0.466 194 G N 0.203 109.081 108.800 0.129 0.000 2.432 194 G HA2 -0.191 3.770 3.960 0.001 0.000 0.219 194 G HA3 -0.191 3.770 3.960 0.001 0.000 0.219 194 G C 0.970 176.059 174.900 0.315 0.000 1.135 194 G CA 0.694 45.903 45.100 0.182 0.000 0.767 194 G HN 0.470 nan 8.290 nan 0.000 0.550 195 W N 0.870 122.253 121.300 0.139 0.000 2.409 195 W HA 0.281 4.941 4.660 -0.000 0.000 0.299 195 W C 2.880 179.445 176.519 0.076 0.000 1.203 195 W CA 0.299 57.702 57.345 0.097 0.000 1.298 195 W CB -1.136 28.445 29.460 0.202 0.000 1.127 195 W HN 0.286 nan 8.180 nan 0.000 0.528 196 A N 0.529 123.554 122.820 0.342 0.000 1.940 196 A HA -0.197 4.123 4.320 0.001 0.000 0.219 196 A C 2.070 179.765 177.584 0.185 0.000 1.176 196 A CA 1.667 53.846 52.037 0.237 0.000 0.631 196 A CB -0.597 18.519 19.000 0.193 0.000 0.814 196 A HN 0.020 nan 8.150 nan 0.000 0.446 197 K N -0.114 120.386 120.400 0.167 0.000 2.211 197 K HA -0.133 4.188 4.320 0.001 0.000 0.204 197 K C 1.637 178.302 176.600 0.108 0.000 1.047 197 K CA 1.406 57.771 56.287 0.130 0.000 0.935 197 K CB -0.262 32.307 32.500 0.115 0.000 0.728 197 K HN 0.722 nan 8.250 nan 0.000 0.452 198 Q N -0.930 118.930 119.800 0.101 0.000 2.360 198 Q HA 0.118 4.458 4.340 0.001 0.000 0.202 198 Q C 0.506 176.517 176.000 0.018 0.000 0.915 198 Q CA 0.383 56.206 55.803 0.035 0.000 0.943 198 Q CB 0.733 29.453 28.738 -0.030 0.000 1.064 198 Q HN 0.436 nan 8.270 nan 0.000 0.511 199 G N 0.361 109.205 108.800 0.074 0.000 2.148 199 G HA2 -0.201 3.760 3.960 0.001 0.000 0.203 199 G HA3 -0.201 3.760 3.960 0.001 0.000 0.203 199 G C -0.062 174.879 174.900 0.068 0.000 0.993 199 G CA -0.331 44.816 45.100 0.078 0.000 0.661 199 G HN 0.182 nan 8.290 nan 0.000 0.518 200 V N 1.767 121.734 119.914 0.089 0.000 2.353 200 V HA 0.520 4.640 4.120 0.001 0.000 0.264 200 V C 0.658 176.858 176.094 0.176 0.000 1.049 200 V CA -0.661 61.705 62.300 0.110 0.000 0.896 200 V CB 1.252 33.168 31.823 0.155 0.000 1.025 200 V HN 0.435 nan 8.190 nan 0.000 0.475 201 L N 7.431 128.738 121.223 0.139 0.000 2.369 201 L HA 0.358 4.699 4.340 0.001 0.000 0.279 201 L C -0.155 176.772 176.870 0.096 0.000 1.108 201 L CA 0.477 55.410 54.840 0.156 0.000 0.852 201 L CB 0.358 42.523 42.059 0.175 0.000 1.169 201 L HN 0.538 nan 8.230 nan 0.000 0.452 202 L N 6.947 128.232 121.223 0.103 0.000 2.417 202 L HA 0.342 4.683 4.340 0.001 0.000 0.258 202 L C -0.684 176.127 176.870 -0.100 0.000 1.088 202 L CA -0.345 54.538 54.840 0.072 0.000 0.975 202 L CB 0.745 42.899 42.059 0.158 0.000 1.341 202 L HN 0.492 nan 8.230 nan 0.000 0.431 203 L N 2.859 123.968 121.223 -0.190 0.000 2.276 203 L HA 0.469 4.809 4.340 0.001 0.000 0.286 203 L C -0.045 176.621 176.870 -0.340 0.000 1.024 203 L CA -0.023 54.560 54.840 -0.429 0.000 0.826 203 L CB 0.707 42.494 42.059 -0.453 0.000 1.211 203 L HN 0.330 nan 8.230 nan 0.000 0.422 204 N N 3.186 121.643 118.700 -0.405 0.000 2.525 204 N HA 0.261 5.002 4.740 0.001 0.000 0.271 204 N C 0.756 176.123 175.510 -0.238 0.000 1.194 204 N CA 0.521 53.379 53.050 -0.319 0.000 0.964 204 N CB 1.858 40.128 38.487 -0.362 0.000 1.126 204 N HN 0.794 nan 8.380 nan 0.000 0.452 205 A N 1.812 124.571 122.820 -0.102 0.000 1.929 205 A HA 0.033 4.353 4.320 0.001 0.000 0.216 205 A C 0.664 178.296 177.584 0.080 0.000 1.176 205 A CA 0.928 52.999 52.037 0.058 0.000 0.628 205 A CB 0.169 19.342 19.000 0.289 0.000 0.816 205 A HN 0.403 nan 8.150 nan 0.000 0.444 206 V N 0.610 120.495 119.914 -0.047 0.000 2.417 206 V HA 0.296 4.416 4.120 0.001 0.000 0.291 206 V C 0.661 176.499 176.094 -0.427 0.000 1.024 206 V CA -0.321 61.938 62.300 -0.069 0.000 0.861 206 V CB 1.551 33.393 31.823 0.031 0.000 0.985 206 V HN 0.436 nan 8.190 nan 0.000 0.436 207 L N 3.493 124.068 121.223 -1.080 0.000 2.616 207 L HA 0.222 4.563 4.340 0.001 0.000 0.229 207 L C 0.845 177.272 176.870 -0.738 0.000 1.110 207 L CA 0.396 54.592 54.840 -1.073 0.000 0.884 207 L CB 0.381 41.537 42.059 -1.504 0.000 1.115 207 L HN 0.860 nan 8.230 nan 0.000 0.481 208 T N -3.083 111.199 114.554 -0.454 0.000 2.883 208 T HA 0.680 5.030 4.350 0.001 0.000 0.296 208 T C -0.835 173.809 174.700 -0.093 0.000 1.117 208 T CA -0.751 61.314 62.100 -0.058 0.000 1.006 208 T CB 2.876 71.951 68.868 0.344 0.000 1.191 208 T HN -0.213 nan 8.240 nan 0.000 0.508 209 V N 0.272 120.016 119.914 -0.284 0.000 3.048 209 V HA 0.551 4.671 4.120 0.001 0.000 0.303 209 V C -1.000 174.760 176.094 -0.556 0.000 1.214 209 V CA -1.050 60.976 62.300 -0.456 0.000 0.984 209 V CB 2.285 34.021 31.823 -0.144 0.000 1.054 209 V HN 1.004 nan 8.190 nan 0.000 0.430 210 R N 3.245 123.373 120.500 -0.620 0.000 2.491 210 R HA 0.544 4.884 4.340 0.001 0.000 0.283 210 R C 0.375 176.509 176.300 -0.276 0.000 1.072 210 R CA 0.348 56.207 56.100 -0.401 0.000 1.048 210 R CB 1.179 31.275 30.300 -0.339 0.000 0.983 210 R HN 0.976 nan 8.270 nan 0.000 0.450 211 A N 3.041 125.645 122.820 -0.360 0.000 2.567 211 A HA -0.042 4.278 4.320 0.001 0.000 0.240 211 A C 0.304 177.811 177.584 -0.127 0.000 1.053 211 A CA 0.323 52.143 52.037 -0.361 0.000 0.755 211 A CB -0.116 18.583 19.000 -0.502 0.000 0.978 211 A HN 1.055 nan 8.150 nan 0.000 0.507 212 H N -0.172 118.992 119.070 0.157 0.000 3.641 212 H HA -0.149 4.406 4.556 -0.000 0.000 0.193 212 H C -0.124 175.058 175.328 -0.243 0.000 1.013 212 H CA 1.716 57.792 56.048 0.047 0.000 1.212 212 H CB -1.461 28.337 29.762 0.061 0.000 1.089 212 H HN 0.878 nan 8.280 nan 0.000 0.339 213 Q N 0.231 119.916 119.800 -0.193 0.000 2.523 213 Q HA 0.631 4.972 4.340 0.001 0.000 0.251 213 Q C -0.059 175.778 176.000 -0.271 0.000 1.033 213 Q CA 0.009 55.671 55.803 -0.235 0.000 0.746 213 Q CB 1.702 30.360 28.738 -0.134 0.000 1.189 213 Q HN 0.412 nan 8.270 nan 0.000 0.508 214 A N 2.606 125.177 122.820 -0.415 0.000 2.540 214 A HA 0.020 4.340 4.320 0.001 0.000 0.239 214 A C 0.414 177.955 177.584 -0.071 0.000 1.061 214 A CA 0.636 52.581 52.037 -0.153 0.000 0.758 214 A CB -0.237 18.712 19.000 -0.085 0.000 0.991 214 A HN 1.069 nan 8.150 nan 0.000 0.502 215 N N 0.159 118.840 118.700 -0.031 0.000 2.778 215 N HA -0.266 4.474 4.740 0.001 0.000 0.249 215 N C 1.031 176.560 175.510 0.032 0.000 1.069 215 N CA 1.062 54.105 53.050 -0.011 0.000 0.831 215 N CB -1.474 37.001 38.487 -0.020 0.000 1.142 215 N HN 0.924 nan 8.380 nan 0.000 0.573 216 S N -1.293 114.417 115.700 0.017 0.000 2.469 216 S HA -0.157 4.313 4.470 0.001 0.000 0.238 216 S C 0.917 175.716 174.600 0.331 0.000 0.998 216 S CA 0.900 59.154 58.200 0.090 0.000 0.957 216 S CB -0.218 62.981 63.200 -0.003 0.000 0.764 216 S HN 0.610 nan 8.310 nan 0.000 0.514 217 H N 1.276 120.419 119.070 0.123 0.000 2.528 217 H HA 0.251 4.807 4.556 -0.001 0.000 0.282 217 H C 0.094 175.538 175.328 0.193 0.000 1.097 217 H CA -0.689 55.506 56.048 0.244 0.000 1.121 217 H CB 0.368 30.357 29.762 0.377 0.000 1.590 217 H HN 0.556 nan 8.280 nan 0.000 0.553 218 K N 1.061 121.587 120.400 0.211 0.000 2.295 218 K HA 0.076 4.396 4.320 0.001 0.000 0.270 218 K C -0.113 176.534 176.600 0.077 0.000 1.011 218 K CA -0.293 56.085 56.287 0.152 0.000 0.953 218 K CB 0.873 33.432 32.500 0.099 0.000 0.956 218 K HN 0.131 nan 8.250 nan 0.000 0.477 219 E N 0.333 120.585 120.200 0.087 0.000 2.513 219 E HA -0.189 4.161 4.350 0.001 0.000 0.257 219 E C -0.293 176.257 176.600 -0.083 0.000 1.098 219 E CA 0.212 56.625 56.400 0.020 0.000 0.752 219 E CB -0.557 29.148 29.700 0.007 0.000 1.324 219 E HN 0.549 nan 8.360 nan 0.000 0.403 220 R N -0.961 119.468 120.500 -0.118 0.000 2.476 220 R HA 0.280 4.620 4.340 0.001 0.000 0.276 220 R C 1.414 177.580 176.300 -0.223 0.000 0.941 220 R CA 0.748 56.645 56.100 -0.338 0.000 1.088 220 R CB 1.189 31.055 30.300 -0.724 0.000 1.216 220 R HN 0.372 nan 8.270 nan 0.000 0.533 221 G N -0.511 108.263 108.800 -0.044 0.000 2.480 221 G HA2 -0.219 3.741 3.960 0.001 0.000 0.193 221 G HA3 -0.219 3.741 3.960 0.001 0.000 0.193 221 G C 0.841 175.887 174.900 0.243 0.000 1.004 221 G CA -0.216 44.944 45.100 0.101 0.000 0.696 221 G HN 0.293 nan 8.290 nan 0.000 0.478 222 W N 1.313 122.773 121.300 0.266 0.000 2.358 222 W HA 0.164 4.823 4.660 -0.001 0.000 0.303 222 W C 2.447 179.172 176.519 0.344 0.000 1.208 222 W CA 1.413 58.970 57.345 0.353 0.000 1.274 222 W CB 0.055 29.670 29.460 0.258 0.000 1.138 222 W HN 0.343 nan 8.180 nan 0.000 0.515 223 E N 0.072 120.542 120.200 0.451 0.000 2.118 223 E HA -0.259 4.092 4.350 0.001 0.000 0.195 223 E C 1.871 178.598 176.600 0.212 0.000 0.992 223 E CA 1.495 58.070 56.400 0.291 0.000 0.804 223 E CB -0.459 29.362 29.700 0.202 0.000 0.741 223 E HN 0.215 nan 8.360 nan 0.000 0.458 224 Q N -0.698 119.194 119.800 0.153 0.000 2.119 224 Q HA -0.076 4.264 4.340 0.001 0.000 0.201 224 Q C 1.786 177.876 176.000 0.151 0.000 0.972 224 Q CA 0.954 56.730 55.803 -0.045 0.000 0.847 224 Q CB -0.331 28.096 28.738 -0.520 0.000 0.903 224 Q HN 0.314 nan 8.270 nan 0.000 0.433 225 F N 0.866 121.053 119.950 0.394 0.000 2.113 225 F HA -0.172 4.354 4.527 -0.001 0.000 0.297 225 F C 2.144 178.231 175.800 0.478 0.000 1.103 225 F CA 1.909 60.295 58.000 0.643 0.000 1.248 225 F CB -0.748 38.845 39.000 0.988 0.000 0.999 225 F HN 0.192 nan 8.300 nan 0.000 0.475 226 T N -2.758 111.940 114.554 0.240 0.000 2.951 226 T HA -0.122 4.228 4.350 0.001 0.000 0.268 226 T C 1.624 176.323 174.700 -0.002 0.000 1.073 226 T CA 1.258 63.363 62.100 0.007 0.000 1.134 226 T CB -0.563 68.346 68.868 0.069 0.000 0.884 226 T HN 0.167 nan 8.240 nan 0.000 0.479 227 D N 1.970 122.400 120.400 0.049 0.000 2.144 227 D HA 0.069 4.709 4.640 0.001 0.000 0.200 227 D C 2.432 178.748 176.300 0.026 0.000 0.978 227 D CA 1.354 55.367 54.000 0.022 0.000 0.833 227 D CB -0.544 40.261 40.800 0.008 0.000 0.961 227 D HN 0.562 nan 8.370 nan 0.000 0.470 228 A N 0.476 123.314 122.820 0.031 0.000 1.930 228 A HA -0.117 4.203 4.320 0.001 0.000 0.217 228 A C 2.504 180.140 177.584 0.087 0.000 1.175 228 A CA 1.070 53.147 52.037 0.067 0.000 0.627 228 A CB -0.612 18.458 19.000 0.116 0.000 0.815 228 A HN 0.143 nan 8.150 nan 0.000 0.443 229 V N -0.424 119.479 119.914 -0.017 0.000 2.307 229 V HA -0.211 3.909 4.120 0.001 0.000 0.245 229 V C 2.556 178.777 176.094 0.211 0.000 1.045 229 V CA 1.933 64.294 62.300 0.102 0.000 1.024 229 V CB -0.769 31.064 31.823 0.017 0.000 0.651 229 V HN 0.364 nan 8.190 nan 0.000 0.449 230 V N -0.418 119.573 119.914 0.128 0.000 2.343 230 V HA -0.251 3.869 4.120 0.001 0.000 0.247 230 V C 2.662 178.835 176.094 0.132 0.000 1.051 230 V CA 2.321 64.714 62.300 0.155 0.000 1.036 230 V CB -0.638 31.230 31.823 0.074 0.000 0.654 230 V HN 0.601 nan 8.190 nan 0.000 0.451 231 S N -1.509 114.252 115.700 0.101 0.000 2.368 231 S HA -0.272 4.198 4.470 0.001 0.000 0.225 231 S C 1.654 176.317 174.600 0.105 0.000 1.030 231 S CA 1.958 60.201 58.200 0.071 0.000 0.999 231 S CB -0.460 62.774 63.200 0.058 0.000 0.844 231 S HN 0.717 nan 8.310 nan 0.000 0.459 232 W N 1.728 123.048 121.300 0.032 0.000 2.335 232 W HA -0.096 4.563 4.660 -0.001 0.000 0.311 232 W C 1.877 178.411 176.519 0.025 0.000 1.213 232 W CA 1.600 58.963 57.345 0.031 0.000 1.274 232 W CB -0.485 29.003 29.460 0.046 0.000 1.148 232 W HN 0.287 nan 8.180 nan 0.000 0.498 233 L N 0.526 121.981 121.223 0.387 0.000 2.046 233 L HA -0.268 4.072 4.340 0.001 0.000 0.208 233 L C 2.353 179.247 176.870 0.040 0.000 1.077 233 L CA 1.771 56.756 54.840 0.241 0.000 0.747 233 L CB -1.159 41.081 42.059 0.300 0.000 0.896 233 L HN 0.109 nan 8.230 nan 0.000 0.432 234 N N 0.051 118.788 118.700 0.060 0.000 2.149 234 N HA -0.224 4.516 4.740 0.001 0.000 0.188 234 N C 1.825 177.410 175.510 0.125 0.000 1.019 234 N CA 1.608 54.698 53.050 0.067 0.000 0.857 234 N CB 0.073 38.554 38.487 -0.010 0.000 0.997 234 N HN 0.395 nan 8.380 nan 0.000 0.426 235 Q N -1.468 118.282 119.800 -0.083 0.000 2.339 235 Q HA 0.180 4.521 4.340 0.001 0.000 0.205 235 Q C 0.706 176.530 176.000 -0.294 0.000 0.925 235 Q CA 0.650 56.356 55.803 -0.162 0.000 0.898 235 Q CB 0.243 28.865 28.738 -0.193 0.000 1.013 235 Q HN 0.437 nan 8.270 nan 0.000 0.504 236 N N -0.512 117.863 118.700 -0.541 0.000 2.205 236 N HA 0.102 4.843 4.740 0.001 0.000 0.201 236 N C -0.566 174.689 175.510 -0.425 0.000 1.128 236 N CA -0.075 52.556 53.050 -0.697 0.000 0.867 236 N CB 0.983 38.516 38.487 -1.590 0.000 0.996 236 N HN -0.101 nan 8.380 nan 0.000 0.503 237 S N -0.405 115.180 115.700 -0.192 0.000 2.715 237 S HA 0.475 4.945 4.470 0.001 0.000 0.307 237 S C -0.888 173.793 174.600 0.134 0.000 1.119 237 S CA -0.868 57.333 58.200 0.002 0.000 0.937 237 S CB 1.537 64.782 63.200 0.077 0.000 1.150 237 S HN 0.069 nan 8.310 nan 0.000 0.521 238 N N -0.087 118.682 118.700 0.115 0.000 2.287 238 N HA 0.433 5.173 4.740 0.001 0.000 0.289 238 N C 0.045 175.597 175.510 0.070 0.000 1.066 238 N CA 0.071 53.117 53.050 -0.007 0.000 0.841 238 N CB 1.936 40.384 38.487 -0.065 0.000 1.599 238 N HN 0.985 nan 8.380 nan 0.000 0.476 239 G N 1.211 110.016 108.800 0.008 0.000 2.198 239 G HA2 -0.253 3.708 3.960 0.001 0.000 0.260 239 G HA3 -0.253 3.708 3.960 0.001 0.000 0.260 239 G C 0.060 175.150 174.900 0.317 0.000 1.025 239 G CA 0.178 45.364 45.100 0.142 0.000 0.769 239 G HN 0.433 nan 8.290 nan 0.000 0.507 240 L N -0.536 120.961 121.223 0.457 0.000 2.452 240 L HA 0.473 4.814 4.340 0.001 0.000 0.267 240 L C 0.843 177.834 176.870 0.201 0.000 1.188 240 L CA -0.732 54.207 54.840 0.164 0.000 0.821 240 L CB 1.132 43.081 42.059 -0.184 0.000 1.102 240 L HN -0.043 nan 8.230 nan 0.000 0.470 241 V N 2.246 122.168 119.914 0.012 0.000 2.370 241 V HA 0.312 4.432 4.120 0.001 0.000 0.283 241 V C -0.424 175.600 176.094 -0.117 0.000 1.023 241 V CA -0.349 61.990 62.300 0.065 0.000 0.857 241 V CB 1.035 32.873 31.823 0.024 0.000 0.985 241 V HN 0.329 nan 8.190 nan 0.000 0.443 242 F N 5.080 125.023 119.950 -0.012 0.000 2.415 242 F HA 0.562 5.089 4.527 0.001 0.000 0.348 242 F C 0.156 175.879 175.800 -0.127 0.000 1.119 242 F CA -0.569 57.388 58.000 -0.072 0.000 1.069 242 F CB 1.368 40.326 39.000 -0.070 0.000 1.124 242 F HN 0.223 nan 8.300 nan 0.000 0.472 243 L N 5.672 126.849 121.223 -0.076 0.000 2.262 243 L HA 0.428 4.768 4.340 0.001 0.000 0.288 243 L C -0.783 175.868 176.870 -0.364 0.000 1.035 243 L CA -0.411 54.267 54.840 -0.269 0.000 0.820 243 L CB 0.822 42.580 42.059 -0.503 0.000 1.204 243 L HN 0.494 nan 8.230 nan 0.000 0.424 244 L N 3.475 124.639 121.223 -0.098 0.000 2.283 244 L HA 0.368 4.708 4.340 0.001 0.000 0.281 244 L C -1.071 175.961 176.870 0.271 0.000 1.033 244 L CA -0.380 54.478 54.840 0.029 0.000 0.848 244 L CB 0.755 42.862 42.059 0.081 0.000 1.226 244 L HN 0.529 nan 8.230 nan 0.000 0.429 245 W N 3.474 124.886 121.300 0.186 0.000 2.294 245 W HA 0.667 5.327 4.660 -0.001 0.000 0.314 245 W C 0.694 177.343 176.519 0.216 0.000 1.044 245 W CA -0.856 56.586 57.345 0.161 0.000 1.284 245 W CB 1.131 30.626 29.460 0.059 0.000 1.231 245 W HN 0.667 nan 8.180 nan 0.000 0.419 246 G N 1.169 110.211 108.800 0.403 0.000 2.663 246 G HA2 -0.207 3.753 3.960 0.001 0.000 0.686 246 G HA3 -0.207 3.753 3.960 0.001 0.000 0.686 246 G C 0.653 175.698 174.900 0.242 0.000 1.288 246 G CA -0.245 45.055 45.100 0.334 0.000 0.836 246 G HN 0.449 nan 8.290 nan 0.000 0.584 247 S N -1.006 114.805 115.700 0.185 0.000 2.348 247 S HA -0.149 4.321 4.470 0.001 0.000 0.221 247 S C 1.979 176.660 174.600 0.135 0.000 1.033 247 S CA 2.455 60.735 58.200 0.133 0.000 1.010 247 S CB -0.456 62.807 63.200 0.105 0.000 0.891 247 S HN 0.977 nan 8.310 nan 0.000 0.442 248 Y N 1.899 122.235 120.300 0.060 0.000 2.128 248 Y HA -0.086 4.463 4.550 -0.003 0.000 0.284 248 Y C 2.472 178.401 175.900 0.048 0.000 1.154 248 Y CA 1.586 59.711 58.100 0.041 0.000 1.149 248 Y CB -0.853 37.623 38.460 0.027 0.000 0.976 248 Y HN 0.330 nan 8.280 nan 0.000 0.505 249 A N -0.148 122.835 122.820 0.272 0.000 1.933 249 A HA -0.231 4.089 4.320 0.001 0.000 0.218 249 A C 2.088 179.709 177.584 0.061 0.000 1.175 249 A CA 1.839 53.981 52.037 0.174 0.000 0.628 249 A CB -0.683 18.446 19.000 0.215 0.000 0.814 249 A HN 0.665 nan 8.150 nan 0.000 0.444 250 Q N -0.415 119.430 119.800 0.075 0.000 2.119 250 Q HA -0.153 4.188 4.340 0.001 0.000 0.201 250 Q C 2.030 178.011 176.000 -0.032 0.000 0.972 250 Q CA 1.591 57.415 55.803 0.035 0.000 0.847 250 Q CB -0.142 28.636 28.738 0.067 0.000 0.903 250 Q HN 0.657 nan 8.270 nan 0.000 0.433 251 K N 0.754 121.111 120.400 -0.072 0.000 2.025 251 K HA -0.126 4.195 4.320 0.001 0.000 0.207 251 K C 2.049 178.553 176.600 -0.160 0.000 1.049 251 K CA 0.915 57.127 56.287 -0.125 0.000 0.933 251 K CB -0.070 32.326 32.500 -0.174 0.000 0.714 251 K HN -0.005 nan 8.250 nan 0.000 0.438 252 K N 0.456 120.728 120.400 -0.212 0.000 2.147 252 K HA -0.109 4.212 4.320 0.001 0.000 0.205 252 K C 1.711 178.236 176.600 -0.124 0.000 1.049 252 K CA 1.423 57.603 56.287 -0.179 0.000 0.936 252 K CB -0.058 32.343 32.500 -0.164 0.000 0.722 252 K HN 0.245 nan 8.250 nan 0.000 0.446 253 G N -0.017 108.716 108.800 -0.112 0.000 3.141 253 G HA2 -0.075 3.885 3.960 0.001 0.000 0.218 253 G HA3 -0.075 3.885 3.960 0.001 0.000 0.218 253 G C 1.091 175.889 174.900 -0.169 0.000 1.170 253 G CA 0.311 45.315 45.100 -0.160 0.000 0.769 253 G HN 0.383 nan 8.290 nan 0.000 0.546 254 S N 0.040 115.665 115.700 -0.125 0.000 2.474 254 S HA 0.168 4.639 4.470 0.001 0.000 0.235 254 S C 2.168 176.700 174.600 -0.114 0.000 0.997 254 S CA 0.963 59.101 58.200 -0.104 0.000 0.949 254 S CB 0.052 63.204 63.200 -0.080 0.000 0.766 254 S HN 0.389 nan 8.310 nan 0.000 0.517 255 A N 0.678 123.418 122.820 -0.134 0.000 2.275 255 A HA 0.463 4.783 4.320 0.001 0.000 0.212 255 A C 0.720 178.211 177.584 -0.155 0.000 1.201 255 A CA -0.418 51.546 52.037 -0.121 0.000 0.843 255 A CB -0.476 18.463 19.000 -0.102 0.000 0.873 255 A HN 0.553 nan 8.150 nan 0.000 0.492 256 I N 1.188 121.613 120.570 -0.243 0.000 2.710 256 I HA -0.032 4.139 4.170 0.001 0.000 0.286 256 I C 0.125 176.151 176.117 -0.151 0.000 1.181 256 I CA -0.069 61.042 61.300 -0.316 0.000 1.430 256 I CB 0.483 38.088 38.000 -0.658 0.000 1.367 256 I HN 0.116 nan 8.210 nan 0.000 0.577 257 D N 6.359 126.729 120.400 -0.050 0.000 2.344 257 D HA 0.063 4.704 4.640 0.001 0.000 0.253 257 D C 0.971 177.250 176.300 -0.036 0.000 1.255 257 D CA -0.033 53.947 54.000 -0.033 0.000 0.894 257 D CB 0.649 41.434 40.800 -0.024 0.000 1.067 257 D HN 0.384 nan 8.370 nan 0.000 0.492 258 R N 2.721 123.184 120.500 -0.061 0.000 2.307 258 R HA -0.033 4.307 4.340 0.001 0.000 0.199 258 R C 1.887 178.125 176.300 -0.104 0.000 1.000 258 R CA 0.457 56.519 56.100 -0.064 0.000 1.023 258 R CB 0.358 30.630 30.300 -0.047 0.000 0.908 258 R HN 0.328 nan 8.270 nan 0.000 0.473 259 K N 0.649 120.979 120.400 -0.116 0.000 2.243 259 K HA -0.017 4.304 4.320 0.001 0.000 0.201 259 K C 1.543 178.017 176.600 -0.209 0.000 1.051 259 K CA 0.794 57.001 56.287 -0.134 0.000 0.970 259 K CB 0.341 32.778 32.500 -0.104 0.000 0.755 259 K HN 0.071 nan 8.250 nan 0.000 0.465 260 R N -0.969 119.359 120.500 -0.286 0.000 2.206 260 R HA 0.127 4.467 4.340 0.001 0.000 0.198 260 R C 0.334 176.197 176.300 -0.727 0.000 0.986 260 R CA 0.267 56.069 56.100 -0.496 0.000 1.029 260 R CB 0.375 30.313 30.300 -0.604 0.000 0.966 260 R HN 0.170 nan 8.270 nan 0.000 0.487 261 H N -0.513 118.465 119.070 -0.153 0.000 2.834 261 H HA 0.342 4.899 4.556 0.001 0.000 0.369 261 H C -0.512 174.680 175.328 -0.226 0.000 1.174 261 H CA -0.679 55.302 56.048 -0.113 0.000 1.165 261 H CB 1.396 31.272 29.762 0.190 0.000 1.820 261 H HN 0.028 nan 8.280 nan 0.000 0.558 262 H N 0.742 119.964 119.070 0.253 0.000 2.489 262 H HA 0.307 4.863 4.556 0.000 0.000 0.322 262 H C -0.424 175.001 175.328 0.162 0.000 1.091 262 H CA -0.505 55.625 56.048 0.137 0.000 1.291 262 H CB 1.743 31.551 29.762 0.076 0.000 1.436 262 H HN 0.097 nan 8.280 nan 0.000 0.480 263 V N 5.928 125.949 119.914 0.179 0.000 2.407 263 V HA 0.238 4.358 4.120 0.001 0.000 0.291 263 V C 0.044 176.161 176.094 0.039 0.000 1.018 263 V CA -0.600 61.768 62.300 0.113 0.000 0.842 263 V CB 1.675 33.520 31.823 0.038 0.000 0.996 263 V HN 0.520 nan 8.190 nan 0.000 0.426 264 L N 5.460 126.663 121.223 -0.034 0.000 2.313 264 L HA 0.638 4.979 4.340 0.001 0.000 0.283 264 L C -0.273 176.597 176.870 0.000 0.000 1.013 264 L CA -0.382 54.350 54.840 -0.179 0.000 0.816 264 L CB 1.771 43.440 42.059 -0.651 0.000 1.236 264 L HN 0.615 nan 8.230 nan 0.000 0.419 265 Q N 1.814 121.713 119.800 0.166 0.000 2.394 265 Q HA 0.754 5.094 4.340 0.001 0.000 0.273 265 Q C -0.753 175.476 176.000 0.383 0.000 1.089 265 Q CA -0.614 55.368 55.803 0.300 0.000 0.812 265 Q CB 3.258 32.097 28.738 0.169 0.000 1.353 265 Q HN 0.610 nan 8.270 nan 0.000 0.438 266 T N -0.875 113.908 114.554 0.381 0.000 2.658 266 T HA 0.612 4.962 4.350 0.001 0.000 0.306 266 T C -1.585 173.235 174.700 0.200 0.000 1.544 266 T CA -0.014 62.203 62.100 0.194 0.000 0.991 266 T CB 0.835 69.678 68.868 -0.043 0.000 1.774 266 T HN 0.693 nan 8.240 nan 0.000 0.479 267 A N 1.244 124.127 122.820 0.105 0.000 2.366 267 A HA 0.468 4.788 4.320 0.001 0.000 0.249 267 A C 0.201 177.838 177.584 0.088 0.000 1.084 267 A CA -0.169 51.933 52.037 0.109 0.000 0.794 267 A CB -0.214 18.817 19.000 0.052 0.000 1.034 267 A HN 0.833 nan 8.150 nan 0.000 0.491 268 H N 2.397 121.476 119.070 0.014 0.000 2.848 268 H HA 0.098 4.655 4.556 0.002 0.000 0.341 268 H C -1.576 173.519 175.328 -0.389 0.000 1.060 268 H CA -1.028 54.989 56.048 -0.053 0.000 1.444 268 H CB 1.239 31.027 29.762 0.042 0.000 1.446 268 H HN 0.352 nan 8.280 nan 0.000 0.583 269 P HA -0.107 nan 4.420 nan 0.000 0.239 269 P C 0.563 177.526 177.300 -0.563 0.000 1.184 269 P CA 0.273 62.565 63.100 -1.347 0.000 0.760 269 P CB 0.056 30.575 31.700 -1.969 0.000 0.884 270 S N 1.216 116.913 115.700 -0.005 0.000 2.558 270 S HA 0.045 4.515 4.470 0.001 0.000 0.288 270 S C -1.218 173.329 174.600 -0.088 0.000 1.318 270 S CA -0.812 57.428 58.200 0.066 0.000 1.056 270 S CB 0.152 63.443 63.200 0.152 0.000 0.853 270 S HN -0.073 nan 8.310 nan 0.000 0.505 271 P HA -0.118 nan 4.420 nan 0.000 0.216 271 P C 1.340 178.642 177.300 0.003 0.000 1.150 271 P CA 1.191 64.263 63.100 -0.047 0.000 0.843 271 P CB 0.009 31.718 31.700 0.013 0.000 0.787 272 L N -1.171 120.059 121.223 0.011 0.000 2.191 272 L HA -0.129 4.212 4.340 0.001 0.000 0.212 272 L C 1.675 178.567 176.870 0.036 0.000 1.103 272 L CA 1.987 56.845 54.840 0.031 0.000 0.769 272 L CB -0.579 41.487 42.059 0.013 0.000 0.908 272 L HN 0.171 nan 8.230 nan 0.000 0.438 273 S N -3.671 112.030 115.700 0.002 0.000 2.787 273 S HA 0.035 4.505 4.470 0.001 0.000 0.255 273 S C 1.242 175.800 174.600 -0.069 0.000 1.051 273 S CA -0.036 58.168 58.200 0.008 0.000 1.124 273 S CB 0.259 63.477 63.200 0.031 0.000 1.104 273 S HN 0.034 nan 8.310 nan 0.000 0.623 274 V N 1.212 120.989 119.914 -0.229 0.000 2.469 274 V HA -0.134 3.987 4.120 0.001 0.000 0.251 274 V C 1.523 177.342 176.094 -0.459 0.000 1.064 274 V CA 1.746 63.728 62.300 -0.530 0.000 1.066 274 V CB -0.759 30.474 31.823 -0.984 0.000 0.667 274 V HN 0.681 nan 8.190 nan 0.000 0.461 275 Y N 0.272 120.514 120.300 -0.097 0.000 2.583 275 Y HA 0.165 4.715 4.550 0.000 0.000 0.293 275 Y C 2.208 178.120 175.900 0.020 0.000 1.157 275 Y CA 0.464 58.579 58.100 0.025 0.000 1.315 275 Y CB -0.148 38.353 38.460 0.068 0.000 1.021 275 Y HN 0.194 nan 8.280 nan 0.000 0.536 276 R N -0.224 120.343 120.500 0.112 0.000 2.423 276 R HA 0.227 4.568 4.340 0.001 0.000 0.248 276 R C 1.081 177.410 176.300 0.047 0.000 1.019 276 R CA 0.683 56.832 56.100 0.081 0.000 1.119 276 R CB -0.183 30.156 30.300 0.066 0.000 1.176 276 R HN 0.465 nan 8.270 nan 0.000 0.526 277 G N -0.033 108.784 108.800 0.027 0.000 2.705 277 G HA2 -0.291 3.669 3.960 0.001 0.000 0.193 277 G HA3 -0.291 3.669 3.960 0.001 0.000 0.193 277 G C 0.502 175.328 174.900 -0.124 0.000 1.015 277 G CA -0.341 44.747 45.100 -0.021 0.000 0.743 277 G HN 0.311 nan 8.290 nan 0.000 0.476 278 F N 1.818 121.586 119.950 -0.303 0.000 2.075 278 F HA 0.368 4.896 4.527 0.001 0.000 0.297 278 F C 1.041 176.631 175.800 -0.350 0.000 1.113 278 F CA 0.674 58.378 58.000 -0.492 0.000 1.218 278 F CB -0.137 38.458 39.000 -0.675 0.000 0.984 278 F HN 0.004 nan 8.300 nan 0.000 0.472 279 F N 1.457 121.289 119.950 -0.197 0.000 2.578 279 F HA 0.348 4.876 4.527 0.002 0.000 0.381 279 F C 1.419 177.075 175.800 -0.240 0.000 1.069 279 F CA 0.082 57.943 58.000 -0.232 0.000 1.231 279 F CB -0.070 38.849 39.000 -0.135 0.000 1.086 279 F HN 0.303 nan 8.300 nan 0.000 0.564 280 G N 1.391 110.149 108.800 -0.070 0.000 2.175 280 G HA2 -0.342 3.618 3.960 0.001 0.000 0.244 280 G HA3 -0.342 3.618 3.960 0.001 0.000 0.244 280 G C 1.204 175.988 174.900 -0.193 0.000 0.982 280 G CA 0.204 45.241 45.100 -0.106 0.000 0.641 280 G HN 1.026 nan 8.290 nan 0.000 0.527 281 C N -0.375 118.692 119.300 -0.388 0.000 2.446 281 C HA 0.393 4.854 4.460 0.001 0.000 0.279 281 C C 1.872 176.697 174.990 -0.275 0.000 1.366 281 C CA 1.035 59.787 59.018 -0.443 0.000 1.763 281 C CB -0.762 26.395 27.740 -0.971 0.000 1.929 281 C HN 0.816 nan 8.230 nan 0.000 0.509 282 R N -0.059 120.260 120.500 -0.303 0.000 3.525 282 R HA -0.224 4.116 4.340 0.001 0.000 0.276 282 R C 0.552 176.773 176.300 -0.132 0.000 1.116 282 R CA 1.035 57.039 56.100 -0.160 0.000 0.745 282 R CB -2.841 27.414 30.300 -0.076 0.000 1.185 282 R HN 0.791 nan 8.270 nan 0.000 0.454 283 H N -1.160 117.602 119.070 -0.514 0.000 2.457 283 H HA -0.094 4.462 4.556 0.000 0.000 0.294 283 H C 1.499 176.459 175.328 -0.613 0.000 1.064 283 H CA 1.397 57.115 56.048 -0.551 0.000 1.330 283 H CB -0.001 29.402 29.762 -0.598 0.000 1.395 283 H HN 0.236 nan 8.280 nan 0.000 0.541 284 F N 0.515 120.303 119.950 -0.269 0.000 2.163 284 F HA -0.168 4.359 4.527 0.000 0.000 0.297 284 F C 2.898 178.612 175.800 -0.144 0.000 1.094 284 F CA 1.047 58.701 58.000 -0.576 0.000 1.290 284 F CB -0.557 37.728 39.000 -1.191 0.000 1.017 284 F HN 0.116 nan 8.300 nan 0.000 0.483 285 S N 0.212 115.942 115.700 0.050 0.000 2.371 285 S HA -0.150 4.320 4.470 0.001 0.000 0.224 285 S C 1.881 176.516 174.600 0.058 0.000 1.029 285 S CA 0.844 59.097 58.200 0.089 0.000 0.978 285 S CB -0.583 62.647 63.200 0.049 0.000 0.833 285 S HN 0.329 nan 8.310 nan 0.000 0.466 286 K N 0.882 121.283 120.400 0.002 0.000 2.063 286 K HA -0.066 4.254 4.320 0.001 0.000 0.208 286 K C 2.385 178.966 176.600 -0.031 0.000 1.048 286 K CA 1.781 58.051 56.287 -0.029 0.000 0.928 286 K CB -0.698 31.765 32.500 -0.063 0.000 0.713 286 K HN 0.395 nan 8.250 nan 0.000 0.442 287 T N 1.374 115.930 114.554 0.003 0.000 2.684 287 T HA -0.114 4.236 4.350 0.001 0.000 0.267 287 T C 1.569 176.309 174.700 0.067 0.000 1.036 287 T CA 1.431 63.559 62.100 0.046 0.000 1.148 287 T CB -0.248 68.738 68.868 0.197 0.000 0.863 287 T HN 0.196 nan 8.240 nan 0.000 0.436 288 N N 0.806 119.596 118.700 0.150 0.000 2.244 288 N HA -0.060 4.681 4.740 0.001 0.000 0.183 288 N C 1.852 177.378 175.510 0.027 0.000 1.016 288 N CA 0.746 53.857 53.050 0.102 0.000 0.866 288 N CB -0.285 38.303 38.487 0.169 0.000 0.980 288 N HN 0.559 nan 8.380 nan 0.000 0.430 289 E N 0.717 120.925 120.200 0.013 0.000 2.072 289 E HA -0.100 4.251 4.350 0.001 0.000 0.191 289 E C 1.884 178.442 176.600 -0.069 0.000 0.985 289 E CA 0.637 57.026 56.400 -0.019 0.000 0.801 289 E CB 0.012 29.701 29.700 -0.018 0.000 0.750 289 E HN 0.277 nan 8.360 nan 0.000 0.452 290 L N 0.633 121.777 121.223 -0.132 0.000 2.056 290 L HA -0.186 4.155 4.340 0.001 0.000 0.207 290 L C 2.661 179.399 176.870 -0.221 0.000 1.078 290 L CA 0.707 55.373 54.840 -0.291 0.000 0.749 290 L CB -0.380 41.377 42.059 -0.503 0.000 0.901 290 L HN 0.228 nan 8.230 nan 0.000 0.433 291 L N -0.627 120.526 121.223 -0.116 0.000 2.012 291 L HA -0.279 4.061 4.340 0.001 0.000 0.210 291 L C 2.717 179.569 176.870 -0.030 0.000 1.073 291 L CA 1.469 56.278 54.840 -0.052 0.000 0.748 291 L CB -0.492 41.547 42.059 -0.032 0.000 0.891 291 L HN 0.338 nan 8.230 nan 0.000 0.431 292 Q N -0.090 119.693 119.800 -0.028 0.000 2.096 292 Q HA -0.231 4.110 4.340 0.001 0.000 0.204 292 Q C 2.154 178.149 176.000 -0.010 0.000 0.982 292 Q CA 1.539 57.334 55.803 -0.014 0.000 0.850 292 Q CB -0.049 28.684 28.738 -0.008 0.000 0.901 292 Q HN 0.401 nan 8.270 nan 0.000 0.422 293 K N 0.190 120.577 120.400 -0.021 0.000 2.360 293 K HA -0.072 4.248 4.320 0.001 0.000 0.201 293 K C 1.779 178.393 176.600 0.023 0.000 1.046 293 K CA 1.306 57.590 56.287 -0.004 0.000 0.945 293 K CB 0.072 32.564 32.500 -0.013 0.000 0.750 293 K HN 0.167 nan 8.250 nan 0.000 0.464 294 S N -0.941 114.778 115.700 0.031 0.000 2.557 294 S HA 0.185 4.656 4.470 0.001 0.000 0.223 294 S C 0.990 175.608 174.600 0.031 0.000 0.969 294 S CA 0.074 58.309 58.200 0.057 0.000 0.927 294 S CB 0.657 63.927 63.200 0.116 0.000 0.806 294 S HN 0.336 nan 8.310 nan 0.000 0.489 295 G N 0.670 109.480 108.800 0.017 0.000 2.212 295 G HA2 -0.221 3.740 3.960 0.001 0.000 0.255 295 G HA3 -0.221 3.740 3.960 0.001 0.000 0.255 295 G C -0.243 174.662 174.900 0.008 0.000 1.062 295 G CA 0.097 45.203 45.100 0.010 0.000 0.815 295 G HN 0.571 nan 8.290 nan 0.000 0.497 296 K N -0.272 120.131 120.400 0.005 0.000 2.221 296 K HA 0.614 4.934 4.320 0.001 0.000 0.243 296 K C 0.431 177.024 176.600 -0.011 0.000 0.968 296 K CA -0.860 55.427 56.287 -0.000 0.000 0.846 296 K CB 1.244 33.745 32.500 0.002 0.000 1.141 296 K HN 0.181 nan 8.250 nan 0.000 0.434 297 K N 3.556 123.947 120.400 -0.016 0.000 2.379 297 K HA 0.150 4.470 4.320 0.001 0.000 0.284 297 K C -2.102 174.469 176.600 -0.048 0.000 1.044 297 K CA -1.470 54.801 56.287 -0.025 0.000 0.974 297 K CB 0.430 32.916 32.500 -0.023 0.000 0.962 297 K HN 0.334 nan 8.250 nan 0.000 0.474 298 P HA 0.009 nan 4.420 nan 0.000 0.272 298 P C -0.331 176.869 177.300 -0.168 0.000 1.240 298 P CA -0.320 62.735 63.100 -0.076 0.000 0.791 298 P CB 0.526 32.210 31.700 -0.027 0.000 0.978 299 I N 1.624 121.998 120.570 -0.326 0.000 2.416 299 I HA 0.084 4.254 4.170 0.001 0.000 0.288 299 I C 0.847 176.614 176.117 -0.583 0.000 1.051 299 I CA -0.058 60.864 61.300 -0.629 0.000 1.375 299 I CB -0.323 36.848 38.000 -1.381 0.000 1.407 299 I HN 0.312 nan 8.210 nan 0.000 0.516 300 D N 6.186 126.384 120.400 -0.338 0.000 2.453 300 D HA 0.062 4.702 4.640 0.001 0.000 0.223 300 D C 0.783 177.051 176.300 -0.053 0.000 1.183 300 D CA -0.268 53.660 54.000 -0.119 0.000 0.933 300 D CB 0.223 41.019 40.800 -0.008 0.000 1.038 300 D HN 0.378 nan 8.370 nan 0.000 0.513 301 W N 2.980 124.325 121.300 0.075 0.000 2.421 301 W HA -0.097 4.563 4.660 0.000 0.000 0.270 301 W C 2.295 179.124 176.519 0.515 0.000 1.233 301 W CA 0.464 57.877 57.345 0.113 0.000 1.226 301 W CB 0.028 29.434 29.460 -0.091 0.000 1.121 301 W HN 0.452 nan 8.180 nan 0.000 0.579 302 K N 0.664 121.391 120.400 0.544 0.000 2.432 302 K HA -0.059 4.262 4.320 0.001 0.000 0.196 302 K C 0.552 177.294 176.600 0.236 0.000 1.038 302 K CA 0.775 57.279 56.287 0.363 0.000 0.986 302 K CB -0.079 32.515 32.500 0.157 0.000 0.782 302 K HN -0.157 nan 8.250 nan 0.000 0.485 303 E N 2.128 122.496 120.200 0.281 0.000 1.775 303 E HA 0.201 4.551 4.350 0.001 0.000 0.266 303 E C -1.018 175.730 176.600 0.246 0.000 1.191 303 E CA -0.036 56.486 56.400 0.202 0.000 1.048 303 E CB -0.233 29.560 29.700 0.155 0.000 1.081 303 E HN 0.318 nan 8.360 nan 0.000 0.434 304 L N 0.000 121.322 121.223 0.165 0.000 2.949 304 L HA 0.000 4.340 4.340 0.001 0.000 0.249 304 L CA 0.000 54.915 54.840 0.125 0.000 0.813 304 L CB 0.000 42.067 42.059 0.014 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502