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 3b8p_1_B DATA FIRST_RESID 55 DATA SEQUENCE KWTSTAIITQ PDAAQVATYT NALNVLYGGN APKISEVQAN FISRFSSAFS DATA SEQUENCE ALSEVLDNQK EREKLTIEQS VKGQALPLSV SYVSTTAEGA QRRLAEYIQQ DATA SEQUENCE VDEEVAKELE VDLKDNITLQ TKTLQESLET QEXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXSPAY DATA SEQUENCE YQTKQTLLDI KNLKVTADTV HVYRYVXKPT LPVRRDSP 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 55 K HA 0.000 nan 4.320 nan 0.000 0.191 55 K C 0.000 176.506 176.600 -0.157 0.000 0.988 55 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 55 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 56 W N 1.684 122.964 121.300 -0.034 0.000 2.830 56 W HA 0.551 5.211 4.660 0.000 0.000 0.335 56 W C 0.479 176.988 176.519 -0.016 0.000 1.043 56 W CA -0.573 56.764 57.345 -0.014 0.000 1.239 56 W CB 2.410 31.872 29.460 0.002 0.000 1.378 56 W HN 0.815 nan 8.180 nan 0.000 0.456 57 T N -0.143 114.525 114.554 0.191 0.000 2.749 57 T HA 0.522 4.872 4.350 0.000 0.000 0.287 57 T C -0.103 174.701 174.700 0.173 0.000 0.970 57 T CA -0.525 61.658 62.100 0.139 0.000 0.980 57 T CB 1.522 70.436 68.868 0.078 0.000 0.924 57 T HN 0.272 nan 8.240 nan 0.000 0.456 58 S N 2.749 118.568 115.700 0.198 0.000 2.562 58 S HA 0.538 5.009 4.470 0.000 0.000 0.275 58 S C -0.193 174.518 174.600 0.184 0.000 1.281 58 S CA -0.450 57.864 58.200 0.191 0.000 1.045 58 S CB 0.312 63.643 63.200 0.219 0.000 0.962 58 S HN 0.868 nan 8.310 nan 0.000 0.503 59 T N 3.701 118.343 114.554 0.147 0.000 2.840 59 T HA 0.686 5.036 4.350 0.000 0.000 0.287 59 T C -0.469 174.308 174.700 0.129 0.000 0.991 59 T CA -0.421 61.760 62.100 0.135 0.000 0.964 59 T CB 1.378 70.309 68.868 0.105 0.000 0.954 59 T HN 0.769 nan 8.240 nan 0.000 0.438 60 A N 3.585 126.494 122.820 0.148 0.000 2.311 60 A HA 0.923 5.243 4.320 0.000 0.000 0.334 60 A C -0.613 177.039 177.584 0.114 0.000 1.139 60 A CA -0.796 51.341 52.037 0.166 0.000 0.830 60 A CB 0.732 19.889 19.000 0.261 0.000 1.234 60 A HN 0.842 nan 8.150 nan 0.000 0.483 61 I N 1.968 122.612 120.570 0.123 0.000 2.465 61 I HA 0.472 4.642 4.170 0.000 0.000 0.291 61 I C -0.510 175.640 176.117 0.055 0.000 1.014 61 I CA -0.413 60.923 61.300 0.061 0.000 1.093 61 I CB 1.547 39.580 38.000 0.055 0.000 1.267 61 I HN 0.719 nan 8.210 nan 0.000 0.431 62 I N 1.840 122.382 120.570 -0.047 0.000 3.145 62 I HA 0.825 4.995 4.170 0.000 0.000 0.313 62 I C -0.582 175.469 176.117 -0.110 0.000 1.122 62 I CA -0.473 60.755 61.300 -0.120 0.000 0.987 62 I CB 2.543 40.343 38.000 -0.333 0.000 1.236 62 I HN 0.477 nan 8.210 nan 0.000 0.453 63 T N 0.847 115.333 114.554 -0.114 0.000 2.731 63 T HA 0.282 4.632 4.350 0.000 0.000 0.300 63 T C -1.542 173.102 174.700 -0.092 0.000 1.283 63 T CA -0.649 61.399 62.100 -0.086 0.000 1.005 63 T CB 1.695 70.532 68.868 -0.051 0.000 1.420 63 T HN 0.899 nan 8.240 nan 0.000 0.503 64 Q N 1.880 121.645 119.800 -0.060 0.000 2.395 64 Q HA 0.304 4.644 4.340 0.000 0.000 0.271 64 Q C -2.336 173.630 176.000 -0.057 0.000 1.026 64 Q CA -1.417 54.361 55.803 -0.042 0.000 0.900 64 Q CB -0.098 28.623 28.738 -0.027 0.000 1.266 64 Q HN 0.266 nan 8.270 nan 0.000 0.430 65 P HA -0.043 nan 4.420 nan 0.000 0.271 65 P C -0.757 176.507 177.300 -0.061 0.000 1.216 65 P CA -0.025 63.040 63.100 -0.057 0.000 0.771 65 P CB 0.518 32.230 31.700 0.022 0.000 0.864 66 D N 2.137 122.499 120.400 -0.063 0.000 2.368 66 D HA 0.021 4.662 4.640 0.000 0.000 0.240 66 D C 1.365 177.637 176.300 -0.047 0.000 1.169 66 D CA -0.356 53.613 54.000 -0.052 0.000 0.906 66 D CB 0.300 41.073 40.800 -0.045 0.000 1.187 66 D HN 0.320 nan 8.370 nan 0.000 0.435 67 A N 2.105 124.898 122.820 -0.044 0.000 1.915 67 A HA -0.171 4.149 4.320 0.000 0.000 0.220 67 A C 2.271 179.840 177.584 -0.024 0.000 1.198 67 A CA 3.385 55.398 52.037 -0.041 0.000 0.647 67 A CB -1.360 17.620 19.000 -0.033 0.000 0.825 67 A HN 0.856 nan 8.150 nan 0.000 0.456 68 A N -0.977 121.834 122.820 -0.015 0.000 1.869 68 A HA -0.338 3.982 4.320 0.000 0.000 0.218 68 A C 2.091 179.685 177.584 0.018 0.000 1.203 68 A CA 2.116 54.153 52.037 0.000 0.000 0.638 68 A CB -0.874 18.124 19.000 -0.003 0.000 0.831 68 A HN 0.671 nan 8.150 nan 0.000 0.450 69 Q N -0.772 119.038 119.800 0.017 0.000 2.368 69 Q HA -0.111 4.229 4.340 0.000 0.000 0.210 69 Q C 2.029 178.075 176.000 0.075 0.000 0.982 69 Q CA 1.700 57.540 55.803 0.062 0.000 0.884 69 Q CB -0.366 28.401 28.738 0.049 0.000 0.933 69 Q HN 0.828 nan 8.270 nan 0.000 0.460 70 V N -4.373 115.549 119.914 0.014 0.000 2.581 70 V HA 0.169 4.289 4.120 0.000 0.000 0.240 70 V C 2.137 178.265 176.094 0.057 0.000 1.054 70 V CA 0.759 63.052 62.300 -0.012 0.000 1.076 70 V CB -1.177 30.511 31.823 -0.225 0.000 0.748 70 V HN 0.195 nan 8.190 nan 0.000 0.474 71 A N 2.034 124.871 122.820 0.028 0.000 1.925 71 A HA -0.475 3.845 4.320 0.000 0.000 0.244 71 A C 2.543 180.163 177.584 0.059 0.000 1.963 71 A CA 4.640 56.698 52.037 0.035 0.000 0.753 71 A CB -2.056 16.958 19.000 0.023 0.000 0.842 71 A HN 1.092 nan 8.150 nan 0.000 0.530 72 T N -3.713 110.890 114.554 0.081 0.000 2.580 72 T HA -0.315 4.035 4.350 0.000 0.000 0.265 72 T C 1.783 176.548 174.700 0.109 0.000 1.063 72 T CA 2.118 64.270 62.100 0.087 0.000 1.170 72 T CB -0.757 68.171 68.868 0.100 0.000 0.863 72 T HN 0.604 nan 8.240 nan 0.000 0.418 73 Y N 2.391 122.726 120.300 0.058 0.000 2.165 73 Y HA -0.119 4.431 4.550 0.000 0.000 0.286 73 Y C 2.823 178.756 175.900 0.054 0.000 1.155 73 Y CA 2.261 60.414 58.100 0.089 0.000 1.164 73 Y CB -0.634 37.939 38.460 0.189 0.000 0.978 73 Y HN 0.395 nan 8.280 nan 0.000 0.513 74 T N -0.103 114.554 114.554 0.171 0.000 2.821 74 T HA -0.164 4.186 4.350 0.000 0.000 0.267 74 T C 1.700 176.414 174.700 0.025 0.000 1.046 74 T CA 1.286 63.436 62.100 0.084 0.000 1.139 74 T CB -0.314 68.576 68.868 0.037 0.000 0.871 74 T HN 0.363 nan 8.240 nan 0.000 0.454 75 N N 1.469 120.179 118.700 0.016 0.000 2.084 75 N HA -0.029 4.711 4.740 0.000 0.000 0.190 75 N C 2.305 177.803 175.510 -0.019 0.000 1.030 75 N CA 1.419 54.470 53.050 0.001 0.000 0.849 75 N CB -0.543 37.947 38.487 0.005 0.000 1.012 75 N HN 0.427 nan 8.380 nan 0.000 0.423 76 A N 1.773 124.562 122.820 -0.052 0.000 1.903 76 A HA -0.158 4.162 4.320 0.000 0.000 0.219 76 A C 2.423 179.966 177.584 -0.068 0.000 1.191 76 A CA 1.234 53.217 52.037 -0.091 0.000 0.638 76 A CB -0.930 17.966 19.000 -0.172 0.000 0.823 76 A HN 0.274 nan 8.150 nan 0.000 0.451 77 L N -0.530 120.655 121.223 -0.064 0.000 2.083 77 L HA -0.210 4.130 4.340 0.000 0.000 0.209 77 L C 2.420 179.363 176.870 0.121 0.000 1.083 77 L CA 1.223 56.101 54.840 0.063 0.000 0.752 77 L CB -0.667 41.421 42.059 0.048 0.000 0.899 77 L HN 0.444 nan 8.230 nan 0.000 0.433 78 N N -0.188 118.544 118.700 0.053 0.000 2.080 78 N HA -0.146 4.594 4.740 0.000 0.000 0.189 78 N C 1.925 177.450 175.510 0.025 0.000 1.036 78 N CA 1.250 54.329 53.050 0.048 0.000 0.846 78 N CB -0.454 38.046 38.487 0.023 0.000 1.015 78 N HN 0.077 nan 8.380 nan 0.000 0.423 79 V N 2.314 122.225 119.914 -0.005 0.000 2.252 79 V HA -0.224 3.896 4.120 0.000 0.000 0.249 79 V C 2.417 178.464 176.094 -0.078 0.000 1.056 79 V CA 1.493 63.772 62.300 -0.036 0.000 1.022 79 V CB -0.558 31.240 31.823 -0.041 0.000 0.641 79 V HN 0.264 nan 8.190 nan 0.000 0.445 80 L N -2.030 119.132 121.223 -0.103 0.000 2.217 80 L HA -0.102 4.238 4.340 0.000 0.000 0.211 80 L C 1.699 178.275 176.870 -0.491 0.000 1.107 80 L CA 1.524 56.182 54.840 -0.302 0.000 0.783 80 L CB -0.247 41.611 42.059 -0.334 0.000 0.919 80 L HN 0.417 nan 8.230 nan 0.000 0.442 81 Y N -1.313 118.974 120.300 -0.022 0.000 2.626 81 Y HA 0.360 4.910 4.550 0.000 0.000 0.248 81 Y C 1.541 177.436 175.900 -0.009 0.000 1.147 81 Y CA 0.125 58.218 58.100 -0.012 0.000 1.219 81 Y CB 0.443 38.899 38.460 -0.007 0.000 1.279 81 Y HN 0.142 nan 8.280 nan 0.000 0.541 82 G N 1.299 110.151 108.800 0.087 0.000 2.602 82 G HA2 -0.377 3.583 3.960 0.000 0.000 0.310 82 G HA3 -0.377 3.583 3.960 0.000 0.000 0.310 82 G C 1.301 176.237 174.900 0.060 0.000 1.183 82 G CA 0.314 45.447 45.100 0.055 0.000 0.979 82 G HN 0.667 nan 8.290 nan 0.000 0.545 83 G N -0.090 108.741 108.800 0.052 0.000 3.502 83 G HA2 0.413 4.373 3.960 0.000 0.000 0.267 83 G HA3 0.413 4.373 3.960 0.000 0.000 0.267 83 G C 0.834 175.760 174.900 0.042 0.000 1.090 83 G CA 1.062 46.185 45.100 0.039 0.000 0.795 83 G HN 0.500 nan 8.290 nan 0.000 0.535 84 N N 0.626 119.367 118.700 0.068 0.000 2.220 84 N HA 0.211 4.951 4.740 0.000 0.000 0.195 84 N C 0.987 176.515 175.510 0.029 0.000 1.123 84 N CA -0.045 53.038 53.050 0.056 0.000 0.874 84 N CB 0.805 39.346 38.487 0.090 0.000 0.995 84 N HN 0.263 nan 8.380 nan 0.000 0.498 85 A N 2.535 125.396 122.820 0.068 0.000 2.462 85 A HA 0.365 4.685 4.320 0.000 0.000 0.243 85 A C -1.904 175.684 177.584 0.007 0.000 1.076 85 A CA -0.759 51.306 52.037 0.047 0.000 0.773 85 A CB -0.175 18.880 19.000 0.092 0.000 1.010 85 A HN 0.016 nan 8.150 nan 0.000 0.493 86 P HA 0.206 nan 4.420 nan 0.000 0.274 86 P C -0.476 176.820 177.300 -0.006 0.000 1.231 86 P CA -0.364 62.730 63.100 -0.011 0.000 0.790 86 P CB 0.603 32.296 31.700 -0.012 0.000 0.951 87 K N 0.424 120.817 120.400 -0.012 0.000 2.344 87 K HA 0.049 4.369 4.320 0.000 0.000 0.260 87 K C 1.708 178.290 176.600 -0.030 0.000 0.988 87 K CA -0.391 55.886 56.287 -0.016 0.000 0.909 87 K CB 0.105 32.595 32.500 -0.017 0.000 0.968 87 K HN 0.131 nan 8.250 nan 0.000 0.505 88 I N 0.793 121.343 120.570 -0.034 0.000 2.142 88 I HA -0.280 3.890 4.170 0.000 0.000 0.240 88 I C 2.720 178.790 176.117 -0.078 0.000 1.078 88 I CA 1.917 63.183 61.300 -0.055 0.000 1.343 88 I CB -1.425 36.548 38.000 -0.045 0.000 1.046 88 I HN 0.940 nan 8.210 nan 0.000 0.405 89 S N 0.480 116.147 115.700 -0.055 0.000 2.372 89 S HA -0.357 4.113 4.470 0.000 0.000 0.227 89 S C 1.853 176.417 174.600 -0.060 0.000 1.044 89 S CA 2.168 60.336 58.200 -0.054 0.000 1.050 89 S CB -0.919 62.261 63.200 -0.034 0.000 0.901 89 S HN 0.746 nan 8.310 nan 0.000 0.447 90 E N 0.406 120.576 120.200 -0.050 0.000 2.153 90 E HA -0.041 4.309 4.350 0.000 0.000 0.194 90 E C 2.164 178.722 176.600 -0.069 0.000 0.988 90 E CA 1.120 57.495 56.400 -0.041 0.000 0.811 90 E CB -0.288 29.398 29.700 -0.025 0.000 0.746 90 E HN 0.428 nan 8.360 nan 0.000 0.466 91 V N 1.474 121.312 119.914 -0.127 0.000 2.358 91 V HA -0.280 3.840 4.120 0.000 0.000 0.246 91 V C 2.136 177.969 176.094 -0.435 0.000 1.047 91 V CA 1.853 63.992 62.300 -0.268 0.000 1.035 91 V CB -0.355 31.299 31.823 -0.281 0.000 0.658 91 V HN 0.287 nan 8.190 nan 0.000 0.452 92 Q N 0.018 119.635 119.800 -0.305 0.000 2.046 92 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 92 Q C 2.433 178.391 176.000 -0.070 0.000 0.975 92 Q CA 1.631 57.294 55.803 -0.234 0.000 0.836 92 Q CB -0.516 28.140 28.738 -0.138 0.000 0.896 92 Q HN 0.617 nan 8.270 nan 0.000 0.428 93 A N 2.132 124.924 122.820 -0.047 0.000 1.892 93 A HA -0.294 4.026 4.320 0.000 0.000 0.218 93 A C 2.006 179.624 177.584 0.057 0.000 1.188 93 A CA 1.871 53.911 52.037 0.005 0.000 0.631 93 A CB -0.990 18.008 19.000 -0.004 0.000 0.822 93 A HN 0.451 nan 8.150 nan 0.000 0.447 94 N N -1.363 117.379 118.700 0.069 0.000 2.223 94 N HA -0.146 4.594 4.740 0.000 0.000 0.185 94 N C 1.499 177.190 175.510 0.302 0.000 1.016 94 N CA 1.459 54.605 53.050 0.161 0.000 0.863 94 N CB -0.203 38.396 38.487 0.187 0.000 0.983 94 N HN 0.371 nan 8.380 nan 0.000 0.429 95 F N 0.936 120.876 119.950 -0.017 0.000 2.128 95 F HA -0.025 4.503 4.527 0.000 0.000 0.295 95 F C 2.593 178.426 175.800 0.055 0.000 1.100 95 F CA 0.199 58.194 58.000 -0.009 0.000 1.260 95 F CB -1.252 37.721 39.000 -0.046 0.000 1.009 95 F HN -0.107 nan 8.300 nan 0.000 0.476 96 I N -1.328 119.384 120.570 0.237 0.000 2.439 96 I HA -0.189 3.981 4.170 0.000 0.000 0.251 96 I C 2.668 178.887 176.117 0.169 0.000 1.139 96 I CA 1.314 62.709 61.300 0.158 0.000 1.438 96 I CB -0.660 37.373 38.000 0.056 0.000 1.085 96 I HN 0.333 nan 8.210 nan 0.000 0.427 97 S N 0.464 116.246 115.700 0.137 0.000 2.354 97 S HA -0.288 4.182 4.470 0.000 0.000 0.219 97 S C 2.247 176.919 174.600 0.119 0.000 1.035 97 S CA 1.979 60.245 58.200 0.110 0.000 1.037 97 S CB -0.546 62.706 63.200 0.086 0.000 0.956 97 S HN 0.682 nan 8.310 nan 0.000 0.428 98 R N -0.764 119.804 120.500 0.113 0.000 2.133 98 R HA -0.147 4.193 4.340 0.000 0.000 0.247 98 R C 2.121 178.472 176.300 0.085 0.000 1.151 98 R CA 1.819 57.959 56.100 0.066 0.000 0.971 98 R CB -0.664 29.638 30.300 0.003 0.000 0.866 98 R HN 0.570 nan 8.270 nan 0.000 0.447 99 F N 1.652 121.607 119.950 0.008 0.000 2.039 99 F HA -0.258 4.269 4.527 0.000 0.000 0.294 99 F C 2.696 178.518 175.800 0.037 0.000 1.130 99 F CA 2.013 60.021 58.000 0.014 0.000 1.189 99 F CB -0.544 38.454 39.000 -0.004 0.000 0.983 99 F HN 0.001 nan 8.300 nan 0.000 0.471 100 S N -0.835 115.044 115.700 0.298 0.000 2.374 100 S HA -0.283 4.187 4.470 0.000 0.000 0.227 100 S C 2.253 176.905 174.600 0.086 0.000 1.037 100 S CA 1.514 59.822 58.200 0.180 0.000 1.024 100 S CB -1.338 61.951 63.200 0.149 0.000 0.861 100 S HN 0.500 nan 8.310 nan 0.000 0.456 101 S N 2.049 117.784 115.700 0.058 0.000 2.353 101 S HA -0.028 4.442 4.470 0.000 0.000 0.222 101 S C 2.163 176.754 174.600 -0.015 0.000 1.035 101 S CA 1.384 59.599 58.200 0.025 0.000 1.025 101 S CB -0.970 62.244 63.200 0.023 0.000 0.902 101 S HN 0.801 nan 8.310 nan 0.000 0.440 102 A N 0.022 122.808 122.820 -0.058 0.000 1.930 102 A HA 0.060 4.380 4.320 0.000 0.000 0.217 102 A C 1.966 179.461 177.584 -0.148 0.000 1.175 102 A CA 1.286 53.257 52.037 -0.111 0.000 0.627 102 A CB -0.985 17.928 19.000 -0.144 0.000 0.815 102 A HN 0.638 nan 8.150 nan 0.000 0.443 103 F N 1.882 121.610 119.950 -0.371 0.000 2.171 103 F HA -0.197 4.330 4.527 0.000 0.000 0.300 103 F C 2.666 178.340 175.800 -0.210 0.000 1.090 103 F CA 1.926 59.698 58.000 -0.380 0.000 1.293 103 F CB -0.020 38.696 39.000 -0.474 0.000 1.013 103 F HN 0.327 nan 8.300 nan 0.000 0.486 104 S N -0.419 115.314 115.700 0.054 0.000 2.522 104 S HA 0.073 4.543 4.470 0.000 0.000 0.227 104 S C 1.968 176.519 174.600 -0.082 0.000 0.986 104 S CA 0.436 58.641 58.200 0.008 0.000 0.929 104 S CB -0.506 62.724 63.200 0.050 0.000 0.769 104 S HN 0.335 nan 8.310 nan 0.000 0.529 105 A N 1.814 124.565 122.820 -0.115 0.000 1.935 105 A HA 0.349 4.670 4.320 0.000 0.000 0.214 105 A C 2.079 179.561 177.584 -0.170 0.000 1.178 105 A CA 0.579 52.547 52.037 -0.115 0.000 0.640 105 A CB -0.722 18.221 19.000 -0.095 0.000 0.825 105 A HN 0.484 nan 8.150 nan 0.000 0.447 106 L N -0.305 120.761 121.223 -0.261 0.000 1.990 106 L HA -0.221 4.119 4.340 0.000 0.000 0.213 106 L C 2.766 179.426 176.870 -0.349 0.000 1.072 106 L CA 2.135 56.764 54.840 -0.352 0.000 0.755 106 L CB -0.354 41.358 42.059 -0.578 0.000 0.889 106 L HN 0.467 nan 8.230 nan 0.000 0.432 107 S N -0.698 114.781 115.700 -0.369 0.000 2.374 107 S HA -0.220 4.250 4.470 0.000 0.000 0.227 107 S C 1.806 176.317 174.600 -0.150 0.000 1.037 107 S CA 1.560 59.603 58.200 -0.261 0.000 1.024 107 S CB -0.201 62.884 63.200 -0.191 0.000 0.861 107 S HN 0.449 nan 8.310 nan 0.000 0.456 108 E N 0.539 120.669 120.200 -0.116 0.000 2.072 108 E HA -0.056 4.294 4.350 0.000 0.000 0.191 108 E C 2.275 178.828 176.600 -0.078 0.000 0.985 108 E CA 0.911 57.264 56.400 -0.077 0.000 0.801 108 E CB -0.715 28.949 29.700 -0.059 0.000 0.750 108 E HN 0.421 nan 8.360 nan 0.000 0.452 109 V N 1.613 121.468 119.914 -0.099 0.000 2.343 109 V HA -0.217 3.903 4.120 0.000 0.000 0.247 109 V C 2.468 178.513 176.094 -0.083 0.000 1.051 109 V CA 1.258 63.506 62.300 -0.087 0.000 1.036 109 V CB -0.415 31.350 31.823 -0.097 0.000 0.654 109 V HN 0.245 nan 8.190 nan 0.000 0.451 110 L N -0.099 121.052 121.223 -0.120 0.000 2.362 110 L HA -0.150 4.191 4.340 0.000 0.000 0.219 110 L C 2.044 178.885 176.870 -0.049 0.000 1.134 110 L CA 1.584 56.366 54.840 -0.098 0.000 0.807 110 L CB -0.405 41.552 42.059 -0.170 0.000 0.927 110 L HN 0.435 nan 8.230 nan 0.000 0.447 111 D N -0.473 119.895 120.400 -0.053 0.000 2.327 111 D HA -0.102 4.538 4.640 0.000 0.000 0.205 111 D C 1.170 177.455 176.300 -0.026 0.000 0.989 111 D CA 0.339 54.319 54.000 -0.034 0.000 0.873 111 D CB 0.237 41.015 40.800 -0.037 0.000 0.955 111 D HN 0.065 nan 8.370 nan 0.000 0.515 112 N N 0.858 119.539 118.700 -0.031 0.000 3.322 112 N HA 0.056 4.796 4.740 0.000 0.000 0.290 112 N C -0.964 174.535 175.510 -0.017 0.000 1.297 112 N CA -0.099 52.937 53.050 -0.023 0.000 1.167 112 N CB 0.038 38.509 38.487 -0.026 0.000 1.434 112 N HN 0.308 nan 8.380 nan 0.000 0.526 113 Q N -1.796 117.998 119.800 -0.010 0.000 2.590 113 Q HA 0.343 4.684 4.340 0.000 0.000 0.295 113 Q C 0.472 176.472 176.000 0.001 0.000 0.973 113 Q CA -0.901 54.900 55.803 -0.003 0.000 0.768 113 Q CB 0.611 29.351 28.738 0.003 0.000 1.479 113 Q HN -0.047 nan 8.270 nan 0.000 0.419 114 K N 0.543 120.945 120.400 0.004 0.000 1.977 114 K HA -0.078 4.242 4.320 0.000 0.000 0.218 114 K C 1.248 177.853 176.600 0.008 0.000 1.051 114 K CA 2.372 58.662 56.287 0.005 0.000 0.953 114 K CB -1.704 30.800 32.500 0.007 0.000 0.727 114 K HN 0.825 nan 8.250 nan 0.000 0.445 115 E N 2.664 122.872 120.200 0.015 0.000 1.941 115 E HA 0.364 4.714 4.350 0.000 0.000 0.275 115 E C 0.121 176.735 176.600 0.023 0.000 1.113 115 E CA -0.452 55.960 56.400 0.020 0.000 0.878 115 E CB -0.697 29.020 29.700 0.028 0.000 1.070 115 E HN 0.630 nan 8.360 nan 0.000 0.399 116 R N 0.977 121.484 120.500 0.011 0.000 2.594 116 R HA 0.451 4.791 4.340 0.000 0.000 0.272 116 R C -0.491 175.815 176.300 0.011 0.000 1.074 116 R CA -0.162 55.942 56.100 0.007 0.000 1.105 116 R CB 0.902 31.199 30.300 -0.006 0.000 1.008 116 R HN 0.468 nan 8.270 nan 0.000 0.472 117 E N 0.590 120.801 120.200 0.019 0.000 2.266 117 E HA 0.328 4.678 4.350 0.000 0.000 0.268 117 E C -0.884 175.714 176.600 -0.003 0.000 0.879 117 E CA -0.847 55.570 56.400 0.028 0.000 0.762 117 E CB 1.999 31.807 29.700 0.179 0.000 1.199 117 E HN 0.678 nan 8.360 nan 0.000 0.422 118 K N 3.340 123.693 120.400 -0.078 0.000 2.300 118 K HA 0.330 4.650 4.320 0.000 0.000 0.264 118 K C -0.846 175.790 176.600 0.061 0.000 1.083 118 K CA -0.331 55.934 56.287 -0.038 0.000 0.958 118 K CB 0.314 32.782 32.500 -0.053 0.000 1.318 118 K HN 0.441 nan 8.250 nan 0.000 0.448 119 L N 1.388 122.671 121.223 0.100 0.000 2.334 119 L HA 0.692 5.032 4.340 0.000 0.000 0.275 119 L C -0.523 176.405 176.870 0.097 0.000 1.036 119 L CA -0.526 54.396 54.840 0.138 0.000 0.807 119 L CB 2.315 44.272 42.059 -0.170 0.000 1.231 119 L HN 0.725 nan 8.230 nan 0.000 0.438 120 T N 4.548 119.226 114.554 0.206 0.000 2.971 120 T HA 0.440 4.790 4.350 0.000 0.000 0.304 120 T C -1.030 173.833 174.700 0.272 0.000 1.038 120 T CA -0.275 61.939 62.100 0.191 0.000 1.007 120 T CB 1.699 70.655 68.868 0.146 0.000 1.055 120 T HN 0.465 nan 8.240 nan 0.000 0.451 121 I N 4.042 124.743 120.570 0.218 0.000 2.439 121 I HA 0.582 4.752 4.170 0.000 0.000 0.285 121 I C -0.692 175.475 176.117 0.083 0.000 1.021 121 I CA -0.399 60.994 61.300 0.155 0.000 1.091 121 I CB 0.893 39.013 38.000 0.199 0.000 1.242 121 I HN 0.784 nan 8.210 nan 0.000 0.439 122 E N 5.746 125.977 120.200 0.051 0.000 2.416 122 E HA 0.401 4.751 4.350 0.000 0.000 0.273 122 E C -1.622 174.990 176.600 0.020 0.000 0.935 122 E CA -1.059 55.363 56.400 0.037 0.000 0.784 122 E CB 1.331 31.053 29.700 0.038 0.000 1.301 122 E HN 0.523 nan 8.360 nan 0.000 0.454 123 Q N 1.055 120.866 119.800 0.017 0.000 2.297 123 Q HA 0.129 4.469 4.340 0.000 0.000 0.267 123 Q C 0.463 176.469 176.000 0.011 0.000 1.006 123 Q CA 0.063 55.873 55.803 0.010 0.000 0.896 123 Q CB 1.132 29.876 28.738 0.010 0.000 1.186 123 Q HN 0.607 nan 8.270 nan 0.000 0.392 124 S N 1.231 116.935 115.700 0.007 0.000 2.353 124 S HA -0.080 4.390 4.470 0.000 0.000 0.222 124 S C 0.834 175.441 174.600 0.011 0.000 1.035 124 S CA 0.666 58.873 58.200 0.011 0.000 1.025 124 S CB 0.217 63.422 63.200 0.008 0.000 0.902 124 S HN 0.430 nan 8.310 nan 0.000 0.440 125 V N 2.627 122.546 119.914 0.008 0.000 2.350 125 V HA 0.509 4.629 4.120 0.000 0.000 0.276 125 V C 0.337 176.436 176.094 0.008 0.000 1.028 125 V CA -0.886 61.419 62.300 0.008 0.000 0.860 125 V CB 0.507 32.334 31.823 0.006 0.000 0.990 125 V HN 0.416 nan 8.190 nan 0.000 0.453 126 K N 3.026 123.431 120.400 0.009 0.000 2.419 126 K HA 0.485 4.805 4.320 0.000 0.000 0.282 126 K C 1.284 177.889 176.600 0.008 0.000 1.056 126 K CA 0.409 56.701 56.287 0.009 0.000 1.035 126 K CB -0.177 32.328 32.500 0.010 0.000 0.921 126 K HN 1.837 nan 8.250 nan 0.000 0.472 127 G N 0.446 109.251 108.800 0.008 0.000 2.211 127 G HA2 -0.176 3.784 3.960 0.000 0.000 0.201 127 G HA3 -0.176 3.784 3.960 0.000 0.000 0.201 127 G C 0.114 175.017 174.900 0.006 0.000 0.997 127 G CA 0.204 45.308 45.100 0.007 0.000 0.652 127 G HN 0.849 nan 8.290 nan 0.000 0.500 128 Q N -0.126 119.678 119.800 0.006 0.000 2.331 128 Q HA 0.715 5.056 4.340 0.000 0.000 0.267 128 Q C 1.373 177.375 176.000 0.004 0.000 1.006 128 Q CA 0.090 55.895 55.803 0.004 0.000 0.818 128 Q CB 1.621 30.361 28.738 0.003 0.000 1.276 128 Q HN 0.500 nan 8.270 nan 0.000 0.450 129 A N 4.726 127.549 122.820 0.003 0.000 1.883 129 A HA -0.045 4.275 4.320 0.000 0.000 0.217 129 A C 0.471 178.056 177.584 0.001 0.000 1.186 129 A CA 1.206 53.246 52.037 0.004 0.000 0.624 129 A CB 0.023 19.025 19.000 0.005 0.000 0.822 129 A HN 0.632 nan 8.150 nan 0.000 0.444 130 L N -0.751 120.469 121.223 -0.003 0.000 2.388 130 L HA 0.430 4.771 4.340 0.000 0.000 0.264 130 L C -2.713 174.152 176.870 -0.008 0.000 0.998 130 L CA -2.299 52.535 54.840 -0.010 0.000 0.817 130 L CB 2.335 44.385 42.059 -0.015 0.000 1.338 130 L HN 0.015 nan 8.230 nan 0.000 0.414 131 P HA 0.382 nan 4.420 nan 0.000 0.278 131 P C -1.268 176.021 177.300 -0.019 0.000 1.266 131 P CA -0.618 62.471 63.100 -0.019 0.000 0.807 131 P CB 0.969 32.662 31.700 -0.013 0.000 1.094 132 L N 0.890 122.091 121.223 -0.037 0.000 2.322 132 L HA 0.436 4.776 4.340 0.000 0.000 0.281 132 L C 0.082 176.924 176.870 -0.047 0.000 1.014 132 L CA -0.030 54.784 54.840 -0.043 0.000 0.815 132 L CB 0.967 42.980 42.059 -0.076 0.000 1.247 132 L HN 0.470 nan 8.230 nan 0.000 0.421 133 S N 2.725 118.413 115.700 -0.020 0.000 2.498 133 S HA 0.779 5.250 4.470 0.000 0.000 0.317 133 S C -0.348 174.259 174.600 0.011 0.000 1.090 133 S CA -0.809 57.390 58.200 -0.002 0.000 1.089 133 S CB 1.365 64.579 63.200 0.024 0.000 0.997 133 S HN 0.419 nan 8.310 nan 0.000 0.470 134 V N 0.874 120.791 119.914 0.005 0.000 2.617 134 V HA 0.967 5.087 4.120 0.000 0.000 0.298 134 V C 0.081 176.270 176.094 0.157 0.000 1.048 134 V CA -0.420 61.919 62.300 0.066 0.000 0.964 134 V CB 0.912 32.712 31.823 -0.038 0.000 1.004 134 V HN 1.187 nan 8.190 nan 0.000 0.466 135 S N 2.802 118.636 115.700 0.223 0.000 2.618 135 S HA 0.829 5.299 4.470 0.000 0.000 0.277 135 S C -1.437 173.361 174.600 0.329 0.000 1.138 135 S CA -0.635 57.705 58.200 0.234 0.000 0.844 135 S CB 2.167 65.461 63.200 0.157 0.000 1.127 135 S HN 1.493 nan 8.310 nan 0.000 0.474 136 Y N 0.619 121.003 120.300 0.139 0.000 2.513 136 Y HA 0.615 5.165 4.550 0.000 0.000 0.340 136 Y C -1.673 174.301 175.900 0.122 0.000 1.055 136 Y CA -0.864 57.313 58.100 0.129 0.000 1.020 136 Y CB 1.764 40.331 38.460 0.177 0.000 1.301 136 Y HN 0.774 nan 8.280 nan 0.000 0.453 137 V N 4.060 123.602 119.914 -0.620 0.000 2.483 137 V HA 0.779 4.899 4.120 0.000 0.000 0.295 137 V C -0.241 175.439 176.094 -0.690 0.000 1.035 137 V CA -0.482 61.560 62.300 -0.430 0.000 0.896 137 V CB 1.179 32.855 31.823 -0.246 0.000 0.986 137 V HN 0.766 nan 8.190 nan 0.000 0.447 138 S N 1.239 116.814 115.700 -0.209 0.000 2.685 138 S HA 0.461 4.931 4.470 0.000 0.000 0.282 138 S C 1.177 175.834 174.600 0.095 0.000 1.159 138 S CA 0.221 58.391 58.200 -0.051 0.000 0.833 138 S CB 2.084 65.355 63.200 0.119 0.000 1.151 138 S HN 1.034 nan 8.310 nan 0.000 0.485 139 T N -0.249 114.366 114.554 0.101 0.000 2.746 139 T HA 0.046 4.396 4.350 0.000 0.000 0.267 139 T C 0.844 175.662 174.700 0.198 0.000 1.039 139 T CA 1.617 63.805 62.100 0.147 0.000 1.142 139 T CB -0.896 68.025 68.868 0.088 0.000 0.866 139 T HN 0.789 nan 8.240 nan 0.000 0.444 140 T N -1.350 113.218 114.554 0.023 0.000 2.863 140 T HA 0.816 5.166 4.350 0.000 0.000 0.285 140 T C 1.403 175.822 174.700 -0.468 0.000 1.009 140 T CA -0.469 61.471 62.100 -0.267 0.000 0.989 140 T CB 1.841 70.600 68.868 -0.180 0.000 1.004 140 T HN 0.186 nan 8.240 nan 0.000 0.455 141 A N 1.962 124.122 122.820 -1.100 0.000 1.909 141 A HA -0.131 4.189 4.320 0.000 0.000 0.221 141 A C 2.460 179.885 177.584 -0.266 0.000 1.223 141 A CA 2.777 54.396 52.037 -0.697 0.000 0.658 141 A CB -1.729 16.711 19.000 -0.932 0.000 0.831 141 A HN 1.216 nan 8.150 nan 0.000 0.462 142 E N -1.144 118.906 120.200 -0.249 0.000 2.208 142 E HA 0.130 4.481 4.350 0.000 0.000 0.193 142 E C 2.278 178.845 176.600 -0.057 0.000 0.988 142 E CA 1.477 57.804 56.400 -0.121 0.000 0.828 142 E CB -1.421 28.210 29.700 -0.116 0.000 0.763 142 E HN 0.803 nan 8.360 nan 0.000 0.478 143 G N 0.592 109.358 108.800 -0.057 0.000 2.418 143 G HA2 0.025 3.985 3.960 0.000 0.000 0.217 143 G HA3 0.025 3.985 3.960 0.000 0.000 0.217 143 G C 1.975 176.945 174.900 0.117 0.000 1.158 143 G CA 1.829 46.942 45.100 0.022 0.000 0.771 143 G HN 0.808 nan 8.290 nan 0.000 0.545 144 A N 0.864 123.771 122.820 0.144 0.000 1.828 144 A HA -0.118 4.202 4.320 0.000 0.000 0.215 144 A C 2.319 180.036 177.584 0.220 0.000 1.203 144 A CA 2.381 54.585 52.037 0.279 0.000 0.614 144 A CB -0.962 18.174 19.000 0.227 0.000 0.844 144 A HN 0.430 nan 8.150 nan 0.000 0.445 145 Q N -0.405 119.471 119.800 0.128 0.000 2.268 145 Q HA -0.290 4.050 4.340 0.000 0.000 0.213 145 Q C 1.861 177.897 176.000 0.061 0.000 0.995 145 Q CA 3.794 59.647 55.803 0.083 0.000 0.901 145 Q CB -0.511 28.246 28.738 0.032 0.000 0.921 145 Q HN 0.622 nan 8.270 nan 0.000 0.421 146 R N 0.082 120.610 120.500 0.047 0.000 2.128 146 R HA 0.188 4.528 4.340 0.000 0.000 0.211 146 R C 2.183 178.475 176.300 -0.014 0.000 1.067 146 R CA 0.984 57.092 56.100 0.012 0.000 1.010 146 R CB -0.660 29.636 30.300 -0.007 0.000 0.922 146 R HN 0.233 nan 8.270 nan 0.000 0.457 147 R N 0.206 120.706 120.500 0.000 0.000 2.073 147 R HA 0.133 4.473 4.340 0.000 0.000 0.229 147 R C 2.300 178.481 176.300 -0.198 0.000 1.120 147 R CA 1.099 57.106 56.100 -0.155 0.000 0.967 147 R CB -0.633 29.630 30.300 -0.063 0.000 0.862 147 R HN 0.437 nan 8.270 nan 0.000 0.436 148 L N 0.521 121.742 121.223 -0.003 0.000 1.956 148 L HA -0.252 4.089 4.340 0.000 0.000 0.216 148 L C 2.439 179.392 176.870 0.139 0.000 1.073 148 L CA 1.853 56.760 54.840 0.112 0.000 0.762 148 L CB -0.616 41.578 42.059 0.225 0.000 0.889 148 L HN 0.186 nan 8.230 nan 0.000 0.433 149 A N -0.313 122.584 122.820 0.128 0.000 1.927 149 A HA -0.353 3.967 4.320 0.000 0.000 0.220 149 A C 2.278 179.930 177.584 0.114 0.000 1.185 149 A CA 2.816 54.949 52.037 0.159 0.000 0.639 149 A CB -1.251 17.808 19.000 0.098 0.000 0.820 149 A HN 0.616 nan 8.150 nan 0.000 0.451 150 E N -1.289 118.901 120.200 -0.016 0.000 2.031 150 E HA -0.245 4.105 4.350 0.000 0.000 0.193 150 E C 1.887 178.436 176.600 -0.084 0.000 0.994 150 E CA 1.450 57.788 56.400 -0.103 0.000 0.800 150 E CB -1.102 28.452 29.700 -0.244 0.000 0.752 150 E HN 0.853 nan 8.360 nan 0.000 0.447 151 Y N 0.133 120.396 120.300 -0.062 0.000 2.128 151 Y HA -0.111 4.440 4.550 0.000 0.000 0.284 151 Y C 2.638 178.572 175.900 0.056 0.000 1.154 151 Y CA 1.315 59.360 58.100 -0.090 0.000 1.149 151 Y CB -0.180 38.134 38.460 -0.244 0.000 0.976 151 Y HN 0.146 nan 8.280 nan 0.000 0.505 152 I N -0.027 120.751 120.570 0.347 0.000 2.208 152 I HA -0.386 3.784 4.170 0.000 0.000 0.245 152 I C 2.605 178.845 176.117 0.205 0.000 1.097 152 I CA 1.634 63.125 61.300 0.319 0.000 1.363 152 I CB -0.401 37.688 38.000 0.148 0.000 1.051 152 I HN 0.390 nan 8.210 nan 0.000 0.413 153 Q N 0.402 120.326 119.800 0.206 0.000 2.083 153 Q HA -0.235 4.105 4.340 0.000 0.000 0.198 153 Q C 2.319 178.423 176.000 0.172 0.000 0.969 153 Q CA 1.171 57.110 55.803 0.227 0.000 0.838 153 Q CB -0.041 28.814 28.738 0.196 0.000 0.900 153 Q HN 0.438 nan 8.270 nan 0.000 0.436 154 Q N 0.042 119.912 119.800 0.117 0.000 2.077 154 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 154 Q C 2.075 178.109 176.000 0.055 0.000 0.989 154 Q CA 1.838 57.684 55.803 0.071 0.000 0.853 154 Q CB -0.085 28.693 28.738 0.067 0.000 0.907 154 Q HN 0.331 nan 8.270 nan 0.000 0.418 155 V N 1.067 121.006 119.914 0.042 0.000 2.237 155 V HA -0.264 3.856 4.120 0.000 0.000 0.245 155 V C 2.171 178.278 176.094 0.022 0.000 1.046 155 V CA 2.173 64.431 62.300 -0.069 0.000 1.007 155 V CB -0.858 30.799 31.823 -0.276 0.000 0.638 155 V HN 0.450 nan 8.190 nan 0.000 0.445 156 D N 0.114 120.646 120.400 0.221 0.000 2.160 156 D HA -0.266 4.374 4.640 0.000 0.000 0.189 156 D C 2.106 178.525 176.300 0.198 0.000 1.003 156 D CA 2.274 56.501 54.000 0.379 0.000 0.846 156 D CB -0.180 40.962 40.800 0.570 0.000 0.949 156 D HN 0.557 nan 8.370 nan 0.000 0.446 157 E N -0.541 119.754 120.200 0.158 0.000 2.049 157 E HA -0.288 4.063 4.350 0.000 0.000 0.198 157 E C 2.127 178.747 176.600 0.032 0.000 1.007 157 E CA 1.624 58.075 56.400 0.084 0.000 0.809 157 E CB -0.243 29.503 29.700 0.077 0.000 0.749 157 E HN 0.626 nan 8.360 nan 0.000 0.450 158 E N 0.462 120.674 120.200 0.019 0.000 2.150 158 E HA -0.126 4.224 4.350 0.000 0.000 0.193 158 E C 1.919 178.500 176.600 -0.030 0.000 0.985 158 E CA 1.067 57.461 56.400 -0.011 0.000 0.814 158 E CB -0.262 29.425 29.700 -0.021 0.000 0.752 158 E HN 0.031 nan 8.360 nan 0.000 0.466 159 V N 1.130 121.024 119.914 -0.034 0.000 2.302 159 V HA -0.133 3.987 4.120 0.000 0.000 0.243 159 V C 2.516 178.546 176.094 -0.106 0.000 1.036 159 V CA 1.578 63.837 62.300 -0.068 0.000 1.020 159 V CB -0.826 30.967 31.823 -0.051 0.000 0.657 159 V HN 0.515 nan 8.190 nan 0.000 0.453 160 A N 0.032 122.797 122.820 -0.092 0.000 1.873 160 A HA -0.312 4.008 4.320 0.000 0.000 0.218 160 A C 2.338 179.865 177.584 -0.096 0.000 1.193 160 A CA 2.390 54.344 52.037 -0.139 0.000 0.629 160 A CB -0.657 18.289 19.000 -0.090 0.000 0.826 160 A HN 0.399 nan 8.150 nan 0.000 0.447 161 K N 0.013 120.384 120.400 -0.049 0.000 2.020 161 K HA -0.251 4.069 4.320 0.000 0.000 0.212 161 K C 2.030 178.615 176.600 -0.024 0.000 1.050 161 K CA 2.281 58.553 56.287 -0.026 0.000 0.929 161 K CB -0.454 32.038 32.500 -0.014 0.000 0.714 161 K HN 0.701 nan 8.250 nan 0.000 0.443 162 E N 0.029 120.207 120.200 -0.037 0.000 2.160 162 E HA -0.195 4.155 4.350 0.000 0.000 0.195 162 E C 2.018 178.603 176.600 -0.025 0.000 0.991 162 E CA 0.823 57.206 56.400 -0.029 0.000 0.810 162 E CB 0.007 29.684 29.700 -0.039 0.000 0.742 162 E HN 0.167 nan 8.360 nan 0.000 0.466 163 L N 1.091 122.274 121.223 -0.066 0.000 2.209 163 L HA -0.008 4.332 4.340 0.000 0.000 0.207 163 L C 1.788 178.713 176.870 0.091 0.000 1.094 163 L CA 1.479 56.280 54.840 -0.065 0.000 0.790 163 L CB -0.101 41.762 42.059 -0.327 0.000 0.932 163 L HN 0.087 nan 8.230 nan 0.000 0.447 164 E N -1.378 118.860 120.200 0.063 0.000 2.072 164 E HA -0.173 4.178 4.350 0.000 0.000 0.191 164 E C 2.198 178.849 176.600 0.086 0.000 0.985 164 E CA 1.269 57.734 56.400 0.109 0.000 0.801 164 E CB -0.112 29.622 29.700 0.056 0.000 0.750 164 E HN 0.266 nan 8.360 nan 0.000 0.452 165 V N 2.208 122.153 119.914 0.052 0.000 2.252 165 V HA -0.320 3.800 4.120 0.000 0.000 0.249 165 V C 1.853 177.982 176.094 0.058 0.000 1.056 165 V CA 2.119 64.444 62.300 0.042 0.000 1.022 165 V CB -0.503 31.334 31.823 0.024 0.000 0.641 165 V HN 0.270 nan 8.190 nan 0.000 0.445 166 D N -0.290 120.156 120.400 0.076 0.000 2.133 166 D HA -0.214 4.426 4.640 0.000 0.000 0.192 166 D C 2.153 178.515 176.300 0.103 0.000 1.001 166 D CA 1.583 55.641 54.000 0.097 0.000 0.844 166 D CB -0.232 40.645 40.800 0.128 0.000 0.944 166 D HN 0.336 nan 8.370 nan 0.000 0.447 167 L N 0.616 121.911 121.223 0.119 0.000 2.005 167 L HA -0.207 4.133 4.340 0.000 0.000 0.207 167 L C 2.853 179.742 176.870 0.031 0.000 1.072 167 L CA 1.853 56.723 54.840 0.051 0.000 0.744 167 L CB -0.450 41.610 42.059 0.001 0.000 0.895 167 L HN 0.067 nan 8.230 nan 0.000 0.433 168 K N -0.656 119.767 120.400 0.038 0.000 2.280 168 K HA -0.243 4.077 4.320 0.000 0.000 0.202 168 K C 1.520 178.134 176.600 0.022 0.000 1.047 168 K CA 1.926 58.227 56.287 0.024 0.000 0.942 168 K CB -0.794 31.721 32.500 0.025 0.000 0.739 168 K HN 0.412 nan 8.250 nan 0.000 0.457 169 D N 0.463 120.883 120.400 0.033 0.000 2.110 169 D HA -0.086 4.554 4.640 0.000 0.000 0.202 169 D C 1.636 177.956 176.300 0.033 0.000 0.975 169 D CA 1.012 55.032 54.000 0.032 0.000 0.839 169 D CB 0.030 40.853 40.800 0.039 0.000 0.996 169 D HN 0.399 nan 8.370 nan 0.000 0.464 170 N N -0.144 118.584 118.700 0.048 0.000 2.309 170 N HA -0.099 4.641 4.740 0.000 0.000 0.182 170 N C 1.854 177.370 175.510 0.010 0.000 1.018 170 N CA 0.337 53.420 53.050 0.056 0.000 0.876 170 N CB -0.312 38.245 38.487 0.117 0.000 0.972 170 N HN 0.181 nan 8.380 nan 0.000 0.434 171 I N 0.183 120.751 120.570 -0.004 0.000 2.286 171 I HA -0.144 4.026 4.170 0.000 0.000 0.248 171 I C 2.042 178.145 176.117 -0.023 0.000 1.115 171 I CA 1.382 62.667 61.300 -0.026 0.000 1.392 171 I CB -1.316 36.671 38.000 -0.021 0.000 1.065 171 I HN 0.356 nan 8.210 nan 0.000 0.418 172 T N 0.222 114.771 114.554 -0.009 0.000 2.976 172 T HA 0.096 4.446 4.350 0.000 0.000 0.257 172 T C 2.223 176.920 174.700 -0.006 0.000 1.051 172 T CA 1.378 63.474 62.100 -0.008 0.000 1.141 172 T CB -0.371 68.497 68.868 -0.001 0.000 0.881 172 T HN 0.495 nan 8.240 nan 0.000 0.461 173 L N 0.568 121.793 121.223 0.004 0.000 2.291 173 L HA 0.502 4.842 4.340 0.000 0.000 0.214 173 L C 2.126 178.996 176.870 -0.001 0.000 1.120 173 L CA 1.706 56.553 54.840 0.011 0.000 0.799 173 L CB -1.996 40.082 42.059 0.031 0.000 0.925 173 L HN 0.579 nan 8.230 nan 0.000 0.446 174 Q N -1.468 118.317 119.800 -0.026 0.000 2.647 174 Q HA 0.476 4.816 4.340 0.000 0.000 0.400 174 Q C 1.000 176.954 176.000 -0.077 0.000 0.959 174 Q CA 0.456 56.217 55.803 -0.070 0.000 1.079 174 Q CB 0.024 28.669 28.738 -0.155 0.000 1.351 174 Q HN 0.601 nan 8.270 nan 0.000 0.411 175 T N -1.153 113.372 114.554 -0.047 0.000 2.966 175 T HA 0.205 4.555 4.350 0.000 0.000 0.254 175 T C 1.927 176.609 174.700 -0.030 0.000 0.961 175 T CA 0.861 62.937 62.100 -0.040 0.000 0.915 175 T CB 0.645 69.495 68.868 -0.030 0.000 1.186 175 T HN 0.596 nan 8.240 nan 0.000 0.505 176 K N 1.428 121.814 120.400 -0.023 0.000 2.630 176 K HA 0.258 4.578 4.320 0.000 0.000 0.204 176 K C 1.390 177.979 176.600 -0.017 0.000 1.024 176 K CA 0.754 57.032 56.287 -0.015 0.000 1.157 176 K CB -1.123 31.373 32.500 -0.007 0.000 0.899 176 K HN 0.398 nan 8.250 nan 0.000 0.501 177 T N -1.158 113.380 114.554 -0.027 0.000 2.992 177 T HA 0.201 4.551 4.350 0.000 0.000 0.255 177 T C 1.718 176.399 174.700 -0.032 0.000 0.938 177 T CA 0.127 62.209 62.100 -0.028 0.000 0.895 177 T CB 0.057 68.902 68.868 -0.038 0.000 1.221 177 T HN 0.258 nan 8.240 nan 0.000 0.512 178 L N 1.094 122.295 121.223 -0.036 0.000 2.168 178 L HA 0.213 4.553 4.340 0.000 0.000 0.203 178 L C 3.184 180.039 176.870 -0.025 0.000 1.078 178 L CA 1.162 55.981 54.840 -0.034 0.000 0.780 178 L CB -0.632 41.402 42.059 -0.042 0.000 0.939 178 L HN 0.271 nan 8.230 nan 0.000 0.451 179 Q N 0.518 120.305 119.800 -0.021 0.000 2.451 179 Q HA 0.085 4.425 4.340 0.000 0.000 0.206 179 Q C 1.667 177.660 176.000 -0.013 0.000 0.947 179 Q CA 1.083 56.877 55.803 -0.016 0.000 0.937 179 Q CB -0.832 27.897 28.738 -0.014 0.000 1.025 179 Q HN 0.656 nan 8.270 nan 0.000 0.511 180 E N 0.031 120.223 120.200 -0.014 0.000 2.465 180 E HA 0.234 4.584 4.350 0.000 0.000 0.195 180 E C 1.678 178.271 176.600 -0.011 0.000 1.028 180 E CA 0.863 57.257 56.400 -0.011 0.000 0.899 180 E CB -0.039 29.656 29.700 -0.010 0.000 1.032 180 E HN 0.839 nan 8.360 nan 0.000 0.468 181 S N -1.149 114.544 115.700 -0.012 0.000 2.524 181 S HA 0.166 4.637 4.470 0.000 0.000 0.222 181 S C 1.958 176.552 174.600 -0.010 0.000 1.040 181 S CA 0.301 58.495 58.200 -0.011 0.000 0.915 181 S CB -0.211 62.981 63.200 -0.014 0.000 0.831 181 S HN 0.357 nan 8.310 nan 0.000 0.492 182 L N 1.629 122.846 121.223 -0.010 0.000 2.109 182 L HA 0.160 4.500 4.340 0.000 0.000 0.207 182 L C 3.224 180.090 176.870 -0.007 0.000 1.086 182 L CA 1.662 56.497 54.840 -0.009 0.000 0.760 182 L CB -0.758 41.295 42.059 -0.010 0.000 0.910 182 L HN 0.595 nan 8.230 nan 0.000 0.437 183 E N -0.458 119.737 120.200 -0.007 0.000 2.481 183 E HA -0.061 4.289 4.350 0.000 0.000 0.195 183 E C 2.025 178.622 176.600 -0.005 0.000 1.047 183 E CA 1.154 57.551 56.400 -0.005 0.000 0.867 183 E CB -0.769 28.928 29.700 -0.005 0.000 0.858 183 E HN 0.468 nan 8.360 nan 0.000 0.513 184 T N 0.626 115.177 114.554 -0.005 0.000 2.976 184 T HA -0.061 4.289 4.350 0.000 0.000 0.257 184 T C 2.276 176.973 174.700 -0.004 0.000 1.051 184 T CA 1.265 63.362 62.100 -0.004 0.000 1.141 184 T CB 0.061 68.925 68.868 -0.005 0.000 0.881 184 T HN 0.666 nan 8.240 nan 0.000 0.461 185 Q N 2.103 121.900 119.800 -0.005 0.000 1.984 185 Q HA 0.258 4.598 4.340 0.000 0.000 0.196 185 Q C 1.451 177.448 176.000 -0.004 0.000 0.975 185 Q CA 1.303 57.103 55.803 -0.004 0.000 0.827 185 Q CB -0.979 27.756 28.738 -0.005 0.000 0.894 185 Q HN 0.527 nan 8.270 nan 0.000 0.438 252 P HA 0.209 nan 4.420 nan 0.000 0.211 252 P C 1.746 179.043 177.300 -0.004 0.000 1.188 252 P CA 1.647 64.745 63.100 -0.004 0.000 0.904 252 P CB -0.204 31.495 31.700 -0.003 0.000 0.765 253 A N -0.641 122.177 122.820 -0.004 0.000 1.930 253 A HA -0.116 4.204 4.320 0.000 0.000 0.217 253 A C 2.722 180.302 177.584 -0.006 0.000 1.175 253 A CA 2.026 54.060 52.037 -0.005 0.000 0.627 253 A CB -2.089 16.909 19.000 -0.004 0.000 0.815 253 A HN 0.279 nan 8.150 nan 0.000 0.443 254 Y N -2.465 117.831 120.300 -0.006 0.000 2.228 254 Y HA -0.200 4.350 4.550 0.000 0.000 0.285 254 Y C 2.727 178.621 175.900 -0.010 0.000 1.178 254 Y CA 2.398 60.493 58.100 -0.008 0.000 1.202 254 Y CB -1.876 36.580 38.460 -0.007 0.000 0.974 254 Y HN 0.808 nan 8.280 nan 0.000 0.527 255 Y N -0.148 120.146 120.300 -0.009 0.000 2.583 255 Y HA -0.019 4.532 4.550 0.000 0.000 0.293 255 Y C 2.165 178.058 175.900 -0.011 0.000 1.157 255 Y CA 0.789 58.884 58.100 -0.009 0.000 1.315 255 Y CB -0.885 37.570 38.460 -0.008 0.000 1.021 255 Y HN 0.599 nan 8.280 nan 0.000 0.536 256 Q N -0.624 119.169 119.800 -0.012 0.000 2.172 256 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 256 Q C 2.161 178.150 176.000 -0.018 0.000 0.964 256 Q CA 1.669 57.464 55.803 -0.014 0.000 0.855 256 Q CB -0.236 28.495 28.738 -0.012 0.000 0.918 256 Q HN 0.731 nan 8.270 nan 0.000 0.444 257 T N 1.141 115.683 114.554 -0.020 0.000 2.803 257 T HA -0.194 4.156 4.350 0.000 0.000 0.269 257 T C 2.153 176.838 174.700 -0.026 0.000 1.052 257 T CA 1.866 63.951 62.100 -0.025 0.000 1.136 257 T CB -0.310 68.544 68.868 -0.023 0.000 0.864 257 T HN 0.453 nan 8.240 nan 0.000 0.467 258 K N 1.032 121.419 120.400 -0.020 0.000 2.097 258 K HA 0.001 4.322 4.320 0.000 0.000 0.205 258 K C 2.517 179.105 176.600 -0.020 0.000 1.050 258 K CA 1.781 58.057 56.287 -0.019 0.000 0.938 258 K CB -1.657 30.834 32.500 -0.014 0.000 0.718 258 K HN 0.639 nan 8.250 nan 0.000 0.442 259 Q N 0.599 120.388 119.800 -0.019 0.000 2.083 259 Q HA -0.123 4.217 4.340 0.000 0.000 0.198 259 Q C 2.541 178.526 176.000 -0.024 0.000 0.969 259 Q CA 2.501 58.293 55.803 -0.019 0.000 0.838 259 Q CB -1.433 27.295 28.738 -0.016 0.000 0.900 259 Q HN 0.943 nan 8.270 nan 0.000 0.436 260 T N -2.139 112.397 114.554 -0.030 0.000 2.708 260 T HA -0.029 4.321 4.350 0.000 0.000 0.266 260 T C 2.199 176.871 174.700 -0.046 0.000 1.037 260 T CA 2.829 64.905 62.100 -0.040 0.000 1.146 260 T CB -1.141 67.698 68.868 -0.049 0.000 0.865 260 T HN 1.000 nan 8.240 nan 0.000 0.435 261 L N 1.511 122.708 121.223 -0.042 0.000 2.191 261 L HA 0.513 4.853 4.340 0.000 0.000 0.212 261 L C 3.582 180.432 176.870 -0.033 0.000 1.103 261 L CA 2.248 57.064 54.840 -0.041 0.000 0.769 261 L CB -2.162 39.875 42.059 -0.035 0.000 0.908 261 L HN 0.710 nan 8.230 nan 0.000 0.438 262 L N -1.582 119.625 121.223 -0.028 0.000 2.109 262 L HA -0.134 4.207 4.340 0.000 0.000 0.207 262 L C 2.363 179.219 176.870 -0.023 0.000 1.086 262 L CA 2.537 57.364 54.840 -0.022 0.000 0.760 262 L CB -1.447 40.601 42.059 -0.018 0.000 0.910 262 L HN 0.561 nan 8.230 nan 0.000 0.437 263 D N 0.174 120.558 120.400 -0.027 0.000 2.162 263 D HA 0.059 4.700 4.640 0.000 0.000 0.203 263 D C 2.165 178.445 176.300 -0.034 0.000 0.967 263 D CA 1.769 55.752 54.000 -0.027 0.000 0.840 263 D CB -0.347 40.437 40.800 -0.027 0.000 0.972 263 D HN 0.527 nan 8.370 nan 0.000 0.482 264 I N 0.018 120.561 120.570 -0.044 0.000 3.241 264 I HA 0.132 4.302 4.170 0.000 0.000 0.280 264 I C 2.134 178.228 176.117 -0.038 0.000 1.320 264 I CA 1.858 63.127 61.300 -0.051 0.000 1.413 264 I CB -1.863 36.095 38.000 -0.070 0.000 1.060 264 I HN 0.242 nan 8.210 nan 0.000 0.500 265 K N -0.256 120.126 120.400 -0.030 0.000 2.387 265 K HA 0.222 4.542 4.320 0.000 0.000 0.197 265 K C 2.043 178.632 176.600 -0.017 0.000 1.127 265 K CA 1.102 57.376 56.287 -0.022 0.000 0.950 265 K CB -1.693 30.795 32.500 -0.019 0.000 1.017 265 K HN 0.891 nan 8.250 nan 0.000 0.519 266 N N 0.471 119.161 118.700 -0.018 0.000 2.381 266 N HA 0.325 5.065 4.740 0.000 0.000 0.182 266 N C 1.106 176.609 175.510 -0.011 0.000 1.025 266 N CA 1.406 54.448 53.050 -0.013 0.000 0.888 266 N CB -0.725 37.755 38.487 -0.013 0.000 0.965 266 N HN 0.839 nan 8.380 nan 0.000 0.438 267 L N -0.745 120.469 121.223 -0.015 0.000 2.307 267 L HA 0.920 5.261 4.340 0.000 0.000 0.282 267 L C 0.515 177.379 176.870 -0.010 0.000 1.051 267 L CA -0.703 54.130 54.840 -0.012 0.000 0.804 267 L CB 0.087 42.134 42.059 -0.020 0.000 1.197 267 L HN 0.789 nan 8.230 nan 0.000 0.431 268 K N 2.612 123.011 120.400 -0.002 0.000 2.450 268 K HA 0.656 4.977 4.320 0.000 0.000 0.257 268 K C -0.327 176.280 176.600 0.011 0.000 0.953 268 K CA 0.040 56.328 56.287 0.003 0.000 0.844 268 K CB 1.260 33.763 32.500 0.005 0.000 1.103 268 K HN 1.830 nan 8.250 nan 0.000 0.429 269 V N 4.128 124.049 119.914 0.013 0.000 2.242 269 V HA 0.164 4.284 4.120 0.000 0.000 0.242 269 V C 0.775 176.890 176.094 0.034 0.000 1.240 269 V CA 0.459 62.778 62.300 0.031 0.000 1.211 269 V CB -0.422 31.424 31.823 0.037 0.000 1.338 269 V HN 0.969 nan 8.190 nan 0.000 0.499 270 T N 4.923 119.496 114.554 0.031 0.000 2.930 270 T HA 0.274 4.624 4.350 0.000 0.000 0.306 270 T C 1.089 175.802 174.700 0.021 0.000 1.045 270 T CA 0.075 62.189 62.100 0.024 0.000 1.134 270 T CB 1.155 70.036 68.868 0.021 0.000 0.961 270 T HN 1.026 nan 8.240 nan 0.000 0.545 271 A N 2.803 125.631 122.820 0.014 0.000 2.233 271 A HA 0.436 4.756 4.320 0.000 0.000 0.230 271 A C 1.396 178.972 177.584 -0.013 0.000 1.347 271 A CA 0.755 52.794 52.037 0.004 0.000 1.087 271 A CB -1.423 17.582 19.000 0.008 0.000 0.871 271 A HN 1.167 nan 8.150 nan 0.000 0.519 272 D N -2.239 118.147 120.400 -0.024 0.000 2.619 272 D HA 0.181 4.821 4.640 0.000 0.000 0.300 272 D C 1.157 177.411 176.300 -0.077 0.000 1.502 272 D CA 0.693 54.664 54.000 -0.049 0.000 0.865 272 D CB -0.873 39.932 40.800 0.009 0.000 1.343 272 D HN 0.458 nan 8.370 nan 0.000 0.447 273 T N -1.453 113.069 114.554 -0.053 0.000 2.814 273 T HA 0.254 4.604 4.350 0.000 0.000 0.254 273 T C 1.530 176.187 174.700 -0.072 0.000 1.037 273 T CA 1.176 63.268 62.100 -0.012 0.000 1.143 273 T CB -0.935 67.970 68.868 0.062 0.000 0.866 273 T HN 1.062 nan 8.240 nan 0.000 0.431 274 V N 1.432 121.289 119.914 -0.095 0.000 2.488 274 V HA 0.450 4.570 4.120 0.000 0.000 0.277 274 V C -0.768 175.141 176.094 -0.310 0.000 1.046 274 V CA -0.822 61.432 62.300 -0.077 0.000 0.986 274 V CB -0.098 31.716 31.823 -0.014 0.000 0.989 274 V HN 0.447 nan 8.190 nan 0.000 0.475 275 H N 4.164 123.286 119.070 0.087 0.000 2.589 275 H HA 0.427 4.984 4.556 0.000 0.000 0.351 275 H C 0.411 175.803 175.328 0.108 0.000 1.074 275 H CA -0.010 56.055 56.048 0.028 0.000 1.203 275 H CB 2.286 31.994 29.762 -0.089 0.000 1.558 275 H HN 0.741 nan 8.280 nan 0.000 0.522 276 V N 1.473 121.529 119.914 0.236 0.000 3.444 276 V HA 0.257 4.377 4.120 0.000 0.000 0.308 276 V C -0.214 175.994 176.094 0.190 0.000 1.371 276 V CA 0.059 62.507 62.300 0.246 0.000 1.141 276 V CB -1.338 30.553 31.823 0.113 0.000 1.037 276 V HN 0.633 nan 8.190 nan 0.000 0.433 277 Y N -1.993 118.234 120.300 -0.120 0.000 2.750 277 Y HA 0.793 5.343 4.550 0.000 0.000 0.335 277 Y C -0.983 174.742 175.900 -0.292 0.000 1.252 277 Y CA -1.612 56.267 58.100 -0.368 0.000 1.064 277 Y CB 1.235 39.154 38.460 -0.902 0.000 1.321 277 Y HN 0.090 nan 8.280 nan 0.000 0.451 278 R N 1.966 122.218 120.500 -0.413 0.000 2.584 278 R HA 0.378 4.718 4.340 0.000 0.000 0.276 278 R C -2.005 174.195 176.300 -0.167 0.000 1.046 278 R CA -0.676 55.179 56.100 -0.408 0.000 0.906 278 R CB 1.581 31.756 30.300 -0.207 0.000 1.215 278 R HN 0.894 nan 8.270 nan 0.000 0.449 279 Y N 1.450 121.722 120.300 -0.048 0.000 2.357 279 Y HA 0.254 4.804 4.550 0.000 0.000 0.340 279 Y C 0.749 176.642 175.900 -0.013 0.000 1.260 279 Y CA 0.137 58.257 58.100 0.033 0.000 1.425 279 Y CB 1.021 39.508 38.460 0.046 0.000 1.326 279 Y HN 0.190 nan 8.280 nan 0.000 0.580 283 P HA -0.040 nan 4.420 nan 0.000 0.263 283 P C -0.057 177.267 177.300 0.041 0.000 1.175 283 P CA 0.404 63.546 63.100 0.069 0.000 0.761 283 P CB 0.087 31.849 31.700 0.103 0.000 0.794 284 T N 0.263 114.858 114.554 0.069 0.000 2.922 284 T HA 0.422 4.772 4.350 0.000 0.000 0.285 284 T C 0.363 175.102 174.700 0.064 0.000 1.005 284 T CA -0.965 61.170 62.100 0.058 0.000 1.061 284 T CB 0.741 69.651 68.868 0.070 0.000 1.007 284 T HN 0.230 nan 8.240 nan 0.000 0.502 285 L N 3.960 125.209 121.223 0.043 0.000 2.342 285 L HA 0.323 4.663 4.340 0.000 0.000 0.285 285 L C -1.827 175.089 176.870 0.077 0.000 1.095 285 L CA -2.108 52.751 54.840 0.033 0.000 0.843 285 L CB 0.768 42.826 42.059 -0.001 0.000 1.201 285 L HN 0.575 nan 8.230 nan 0.000 0.445 286 P HA 0.052 nan 4.420 nan 0.000 0.276 286 P C 0.687 178.170 177.300 0.306 0.000 1.235 286 P CA -0.298 62.947 63.100 0.243 0.000 0.772 286 P CB 1.848 33.771 31.700 0.373 0.000 0.871 287 V N 3.696 123.758 119.914 0.247 0.000 2.346 287 V HA -0.080 4.040 4.120 0.000 0.000 0.244 287 V C 1.366 177.686 176.094 0.376 0.000 1.037 287 V CA 1.529 63.975 62.300 0.244 0.000 1.029 287 V CB -0.453 31.448 31.823 0.130 0.000 0.663 287 V HN 0.568 nan 8.190 nan 0.000 0.454 288 R N -0.061 120.580 120.500 0.234 0.000 2.643 288 R HA 0.725 5.065 4.340 0.000 0.000 0.272 288 R C 0.047 176.144 176.300 -0.337 0.000 0.995 288 R CA -0.510 55.597 56.100 0.011 0.000 1.032 288 R CB 0.670 30.950 30.300 -0.033 0.000 1.126 288 R HN 0.259 nan 8.270 nan 0.000 0.505 289 R N 0.922 120.925 120.500 -0.828 0.000 2.553 289 R HA 0.165 4.505 4.340 0.000 0.000 0.263 289 R C -0.338 175.609 176.300 -0.588 0.000 1.066 289 R CA -0.542 54.766 56.100 -1.321 0.000 1.135 289 R CB -0.118 29.306 30.300 -1.461 0.000 1.148 289 R HN 0.671 nan 8.270 nan 0.000 0.558 290 D N 0.322 120.431 120.400 -0.485 0.000 2.345 290 D HA 0.151 4.791 4.640 0.000 0.000 0.247 290 D C -0.102 176.076 176.300 -0.203 0.000 1.108 290 D CA 0.210 54.061 54.000 -0.248 0.000 0.894 290 D CB 1.462 42.159 40.800 -0.171 0.000 1.203 290 D HN 0.523 nan 8.370 nan 0.000 0.430 291 S N 1.985 117.603 115.700 -0.137 0.000 2.510 291 S HA 0.335 4.806 4.470 0.000 0.000 0.279 291 S C -1.807 172.742 174.600 -0.085 0.000 1.284 291 S CA -1.083 57.055 58.200 -0.103 0.000 1.059 291 S CB 0.057 63.212 63.200 -0.074 0.000 0.901 291 S HN 0.264 nan 8.310 nan 0.000 0.491 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 292 P CB 0.000 31.664 31.700 -0.061 0.000 0.726