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 1z5o_1_A DATA FIRST_RESID -3 DATA SEQUENCE EFSXMKIGII GAMEEEVTLL RDKIENRQTI SLGGCEIYTG QLNGTEVALL DATA SEQUENCE KSGIGKVAAA LGATLLLEHC KPDVIINTGS AGGLAPTLKV GDIVVSDEAR DATA SEQUENCE YHDADVTAFG YEYGQLPGCP AGFKADDKLI AAAEACIAEL NLNAVRGLIV DATA SEQUENCE SGDAFINGSV GLAKIRHNFP QAIAVEMEAT AIAHVCHNFN VPFVVVRAIS DATA SEQUENCE NVADQQSHLS FDEFLAVAAK QSSLMVESLV QKLAHG 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 -3 E HA 0.000 nan 4.350 nan 0.000 0.291 -3 E C 0.000 176.341 176.600 -0.431 0.000 1.382 -3 E CA 0.000 56.276 56.400 -0.206 0.000 0.976 -3 E CB 0.000 29.613 29.700 -0.144 0.000 0.812 -2 F N 1.986 121.957 119.950 0.036 0.000 2.668 -2 F HA 0.337 4.864 4.527 0.000 0.000 0.301 -2 F C 0.695 176.508 175.800 0.022 0.000 1.106 -2 F CA 0.192 58.221 58.000 0.049 0.000 1.289 -2 F CB 0.724 39.763 39.000 0.066 0.000 1.006 -2 F HN 0.361 nan 8.300 nan 0.000 0.535 2 K N 2.811 123.193 120.400 -0.029 0.000 2.502 2 K HA 0.672 4.992 4.320 0.000 0.000 0.254 2 K C -1.919 174.668 176.600 -0.022 0.000 0.947 2 K CA -0.535 55.740 56.287 -0.020 0.000 0.834 2 K CB 1.502 33.997 32.500 -0.010 0.000 1.112 2 K HN 0.857 nan 8.250 nan 0.000 0.427 3 I N 3.369 123.926 120.570 -0.022 0.000 2.325 3 I HA 0.234 4.404 4.170 0.000 0.000 0.291 3 I C 0.775 176.891 176.117 -0.001 0.000 1.019 3 I CA -0.607 60.684 61.300 -0.016 0.000 1.302 3 I CB 1.569 39.555 38.000 -0.024 0.000 1.401 3 I HN 0.685 nan 8.210 nan 0.000 0.485 4 G N 7.375 116.177 108.800 0.004 0.000 2.356 4 G HA2 0.692 4.652 3.960 0.000 0.000 0.298 4 G HA3 0.692 4.652 3.960 0.000 0.000 0.298 4 G C -0.625 174.287 174.900 0.020 0.000 1.145 4 G CA -0.377 44.728 45.100 0.008 0.000 0.850 4 G HN 0.534 nan 8.290 nan 0.000 0.487 5 I N 1.861 122.446 120.570 0.024 0.000 2.533 5 I HA 0.393 4.563 4.170 0.000 0.000 0.290 5 I C -0.609 175.529 176.117 0.034 0.000 1.056 5 I CA -0.625 60.696 61.300 0.035 0.000 1.057 5 I CB 2.362 40.387 38.000 0.042 0.000 1.240 5 I HN 0.209 nan 8.210 nan 0.000 0.423 6 I N 4.597 125.189 120.570 0.036 0.000 2.436 6 I HA 0.650 4.820 4.170 0.000 0.000 0.289 6 I C 0.117 176.259 176.117 0.041 0.000 1.010 6 I CA -0.472 60.846 61.300 0.029 0.000 1.098 6 I CB 2.092 40.100 38.000 0.013 0.000 1.266 6 I HN 0.667 nan 8.210 nan 0.000 0.434 7 G N 2.834 111.663 108.800 0.048 0.000 2.571 7 G HA2 0.600 4.560 3.960 0.000 0.000 0.304 7 G HA3 0.600 4.560 3.960 0.000 0.000 0.304 7 G C 0.178 175.112 174.900 0.056 0.000 1.314 7 G CA -0.255 44.880 45.100 0.057 0.000 0.975 7 G HN 0.711 nan 8.290 nan 0.000 0.485 8 A N 1.560 124.417 122.820 0.062 0.000 1.943 8 A HA 0.439 4.759 4.320 0.000 0.000 0.213 8 A C 1.174 178.798 177.584 0.066 0.000 1.181 8 A CA 0.703 52.776 52.037 0.060 0.000 0.653 8 A CB -0.116 18.926 19.000 0.069 0.000 0.833 8 A HN 0.576 nan 8.150 nan 0.000 0.451 9 M N -1.117 118.529 119.600 0.078 0.000 2.578 9 M HA 0.258 4.738 4.480 0.000 0.000 0.321 9 M C 0.943 177.282 176.300 0.066 0.000 1.182 9 M CA -0.321 55.024 55.300 0.075 0.000 0.965 9 M CB 1.816 34.472 32.600 0.094 0.000 1.694 9 M HN 0.452 nan 8.290 nan 0.000 0.461 10 E N 1.359 121.594 120.200 0.058 0.000 2.058 10 E HA -0.238 4.112 4.350 0.000 0.000 0.194 10 E C 1.050 177.665 176.600 0.025 0.000 0.997 10 E CA 2.146 58.575 56.400 0.049 0.000 0.801 10 E CB 0.226 29.949 29.700 0.038 0.000 0.746 10 E HN 0.760 nan 8.360 nan 0.000 0.450 11 E N 0.610 120.820 120.200 0.017 0.000 2.209 11 E HA -0.196 4.154 4.350 0.000 0.000 0.196 11 E C 1.771 178.368 176.600 -0.004 0.000 0.993 11 E CA 1.618 58.015 56.400 -0.005 0.000 0.819 11 E CB -0.025 29.662 29.700 -0.022 0.000 0.745 11 E HN 0.462 nan 8.360 nan 0.000 0.477 12 E N -0.302 119.908 120.200 0.017 0.000 2.385 12 E HA -0.045 4.305 4.350 0.000 0.000 0.194 12 E C 1.593 178.210 176.600 0.029 0.000 1.013 12 E CA 0.941 57.354 56.400 0.022 0.000 0.866 12 E CB 0.490 30.215 29.700 0.042 0.000 0.832 12 E HN 0.311 nan 8.360 nan 0.000 0.500 13 V N -3.254 116.682 119.914 0.037 0.000 3.605 13 V HA 0.129 4.249 4.120 0.000 0.000 0.284 13 V C 1.954 178.045 176.094 -0.005 0.000 1.386 13 V CA 0.575 62.904 62.300 0.047 0.000 1.053 13 V CB 0.460 32.358 31.823 0.124 0.000 0.857 13 V HN 0.041 nan 8.190 nan 0.000 0.436 14 T N 0.841 115.380 114.554 -0.026 0.000 2.788 14 T HA -0.058 4.292 4.350 0.000 0.000 0.268 14 T C 1.776 176.434 174.700 -0.070 0.000 1.044 14 T CA 2.250 64.308 62.100 -0.071 0.000 1.139 14 T CB -0.424 68.411 68.868 -0.054 0.000 0.867 14 T HN 0.511 nan 8.240 nan 0.000 0.454 15 L N 0.269 121.467 121.223 -0.041 0.000 2.017 15 L HA -0.053 4.287 4.340 0.000 0.000 0.208 15 L C 2.630 179.478 176.870 -0.036 0.000 1.073 15 L CA 1.315 56.134 54.840 -0.035 0.000 0.745 15 L CB -0.518 41.528 42.059 -0.021 0.000 0.894 15 L HN 0.313 nan 8.230 nan 0.000 0.432 16 L N -0.667 120.540 121.223 -0.026 0.000 2.056 16 L HA -0.209 4.131 4.340 0.000 0.000 0.207 16 L C 2.834 179.679 176.870 -0.043 0.000 1.078 16 L CA 1.125 55.955 54.840 -0.017 0.000 0.749 16 L CB -0.536 41.529 42.059 0.011 0.000 0.901 16 L HN 0.256 nan 8.230 nan 0.000 0.433 17 R N 0.342 120.783 120.500 -0.098 0.000 2.091 17 R HA -0.208 4.132 4.340 0.000 0.000 0.238 17 R C 1.729 177.929 176.300 -0.165 0.000 1.136 17 R CA 2.024 57.993 56.100 -0.218 0.000 0.959 17 R CB -0.192 29.815 30.300 -0.488 0.000 0.856 17 R HN 0.307 nan 8.270 nan 0.000 0.437 18 D N 0.227 120.554 120.400 -0.123 0.000 2.218 18 D HA -0.108 4.532 4.640 0.000 0.000 0.204 18 D C 1.257 177.525 176.300 -0.054 0.000 0.976 18 D CA 1.190 55.139 54.000 -0.086 0.000 0.853 18 D CB 0.071 40.831 40.800 -0.067 0.000 0.939 18 D HN 0.297 nan 8.370 nan 0.000 0.481 19 K N -0.131 120.244 120.400 -0.041 0.000 2.426 19 K HA 0.161 4.481 4.320 0.000 0.000 0.193 19 K C 0.476 177.070 176.600 -0.011 0.000 1.028 19 K CA -0.102 56.172 56.287 -0.020 0.000 1.047 19 K CB 0.668 33.161 32.500 -0.012 0.000 0.821 19 K HN 0.140 nan 8.250 nan 0.000 0.513 20 I N 2.671 123.231 120.570 -0.016 0.000 2.587 20 I HA -0.052 4.118 4.170 0.000 0.000 0.284 20 I C 0.150 176.270 176.117 0.006 0.000 1.134 20 I CA 0.242 61.545 61.300 0.004 0.000 1.410 20 I CB 0.429 38.438 38.000 0.016 0.000 1.392 20 I HN 0.058 nan 8.210 nan 0.000 0.545 21 E N 6.309 126.518 120.200 0.016 0.000 2.331 21 E HA 0.141 4.491 4.350 0.000 0.000 0.272 21 E C -0.133 176.481 176.600 0.023 0.000 1.036 21 E CA -0.396 56.015 56.400 0.018 0.000 0.864 21 E CB 0.435 30.148 29.700 0.023 0.000 1.035 21 E HN 0.472 nan 8.360 nan 0.000 0.408 22 N N 2.334 121.046 118.700 0.020 0.000 2.725 22 N HA -0.233 4.507 4.740 0.000 0.000 0.251 22 N C -0.593 174.935 175.510 0.030 0.000 1.031 22 N CA 0.752 53.816 53.050 0.023 0.000 0.720 22 N CB -0.922 37.581 38.487 0.026 0.000 0.930 22 N HN 0.512 nan 8.380 nan 0.000 0.543 23 R N 0.856 121.374 120.500 0.030 0.000 2.490 23 R HA 0.210 4.550 4.340 0.000 0.000 0.280 23 R C -0.005 176.329 176.300 0.056 0.000 1.077 23 R CA 0.297 56.426 56.100 0.048 0.000 1.065 23 R CB 0.716 31.036 30.300 0.033 0.000 1.003 23 R HN 0.240 nan 8.270 nan 0.000 0.470 24 Q N 0.919 120.767 119.800 0.081 0.000 2.544 24 Q HA 0.364 4.704 4.340 0.000 0.000 0.291 24 Q C -1.349 174.719 176.000 0.113 0.000 1.068 24 Q CA -0.986 54.861 55.803 0.073 0.000 0.785 24 Q CB 2.959 31.722 28.738 0.043 0.000 1.481 24 Q HN 0.550 nan 8.270 nan 0.000 0.430 25 T N 1.200 115.806 114.554 0.087 0.000 2.841 25 T HA 0.549 4.899 4.350 0.000 0.000 0.285 25 T C -0.550 174.134 174.700 -0.026 0.000 0.991 25 T CA -0.456 61.685 62.100 0.068 0.000 0.966 25 T CB 0.572 69.533 68.868 0.154 0.000 0.962 25 T HN 0.312 nan 8.240 nan 0.000 0.438 26 I N 2.470 122.979 120.570 -0.103 0.000 2.336 26 I HA 0.365 4.535 4.170 0.000 0.000 0.292 26 I C 0.196 176.222 176.117 -0.151 0.000 0.991 26 I CA -0.489 60.739 61.300 -0.120 0.000 1.227 26 I CB 1.491 39.406 38.000 -0.142 0.000 1.366 26 I HN 0.495 nan 8.210 nan 0.000 0.466 27 S N 7.713 123.341 115.700 -0.120 0.000 2.498 27 S HA 0.621 5.091 4.470 0.000 0.000 0.324 27 S C -0.583 173.942 174.600 -0.124 0.000 1.071 27 S CA -0.504 57.630 58.200 -0.109 0.000 1.113 27 S CB 0.897 64.058 63.200 -0.065 0.000 0.976 27 S HN 0.425 nan 8.310 nan 0.000 0.462 28 L N 2.141 123.280 121.223 -0.141 0.000 2.455 28 L HA 0.641 4.981 4.340 0.000 0.000 0.264 28 L C 0.550 177.356 176.870 -0.107 0.000 0.968 28 L CA -0.323 54.427 54.840 -0.150 0.000 0.827 28 L CB 1.440 43.345 42.059 -0.255 0.000 1.317 28 L HN 0.816 nan 8.230 nan 0.000 0.407 29 G N 2.846 111.599 108.800 -0.077 0.000 2.422 29 G HA2 -0.123 3.837 3.960 0.000 0.000 0.301 29 G HA3 -0.123 3.837 3.960 0.000 0.000 0.301 29 G C 0.975 175.847 174.900 -0.047 0.000 0.981 29 G CA 0.858 45.927 45.100 -0.052 0.000 0.994 29 G HN 1.857 nan 8.290 nan 0.000 0.514 30 G N -3.024 105.748 108.800 -0.047 0.000 2.179 30 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 30 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 30 G C 0.627 175.501 174.900 -0.044 0.000 0.977 30 G CA 0.731 45.809 45.100 -0.038 0.000 0.641 30 G HN 1.479 nan 8.290 nan 0.000 0.533 31 C N -0.076 119.184 119.300 -0.066 0.000 2.505 31 C HA 0.836 5.296 4.460 0.000 0.000 0.358 31 C C 0.265 175.180 174.990 -0.124 0.000 1.226 31 C CA -0.755 58.213 59.018 -0.084 0.000 1.900 31 C CB 1.803 29.488 27.740 -0.092 0.000 2.306 31 C HN 0.509 nan 8.230 nan 0.000 0.512 32 E N 0.562 120.655 120.200 -0.177 0.000 2.248 32 E HA 0.639 4.989 4.350 0.000 0.000 0.267 32 E C -1.462 174.817 176.600 -0.536 0.000 0.877 32 E CA -0.240 55.971 56.400 -0.316 0.000 0.759 32 E CB 1.833 31.370 29.700 -0.271 0.000 1.182 32 E HN 0.471 nan 8.360 nan 0.000 0.418 33 I N 3.089 123.321 120.570 -0.564 0.000 2.466 33 I HA 0.300 4.470 4.170 0.000 0.000 0.289 33 I C -1.229 174.553 176.117 -0.559 0.000 1.026 33 I CA -0.825 60.163 61.300 -0.521 0.000 1.078 33 I CB 1.093 38.945 38.000 -0.245 0.000 1.249 33 I HN 0.457 nan 8.210 nan 0.000 0.429 34 Y N 3.788 124.081 120.300 -0.013 0.000 2.328 34 Y HA 0.481 5.031 4.550 0.000 0.000 0.337 34 Y C 0.846 176.742 175.900 -0.006 0.000 1.008 34 Y CA -0.902 57.192 58.100 -0.009 0.000 1.129 34 Y CB 1.489 39.945 38.460 -0.006 0.000 1.185 34 Y HN 0.494 nan 8.280 nan 0.000 0.476 35 T N -0.160 114.459 114.554 0.109 0.000 2.952 35 T HA 0.943 5.293 4.350 0.000 0.000 0.286 35 T C 0.365 175.108 174.700 0.072 0.000 1.024 35 T CA -0.107 62.033 62.100 0.066 0.000 1.029 35 T CB 1.856 70.745 68.868 0.034 0.000 1.094 35 T HN 1.151 nan 8.240 nan 0.000 0.515 36 G N 0.783 109.614 108.800 0.053 0.000 2.302 36 G HA2 0.399 4.359 3.960 0.000 0.000 0.264 36 G HA3 0.399 4.359 3.960 0.000 0.000 0.264 36 G C -2.148 172.777 174.900 0.041 0.000 1.335 36 G CA -0.863 44.265 45.100 0.046 0.000 0.982 36 G HN 0.900 nan 8.290 nan 0.000 0.473 37 Q N -1.183 118.640 119.800 0.039 0.000 2.423 37 Q HA 0.791 5.131 4.340 0.000 0.000 0.278 37 Q C -1.110 174.910 176.000 0.033 0.000 1.097 37 Q CA -0.664 55.161 55.803 0.037 0.000 0.809 37 Q CB 2.586 31.352 28.738 0.046 0.000 1.391 37 Q HN 0.510 nan 8.270 nan 0.000 0.428 38 L N 2.867 124.108 121.223 0.030 0.000 2.295 38 L HA 0.405 4.745 4.340 0.000 0.000 0.281 38 L C -0.528 176.363 176.870 0.034 0.000 1.018 38 L CA -0.014 54.841 54.840 0.026 0.000 0.841 38 L CB 0.618 42.688 42.059 0.019 0.000 1.218 38 L HN 0.771 nan 8.230 nan 0.000 0.424 39 N N 3.847 122.568 118.700 0.035 0.000 2.714 39 N HA -0.224 4.516 4.740 0.000 0.000 0.252 39 N C 0.989 176.540 175.510 0.069 0.000 1.014 39 N CA 1.558 54.634 53.050 0.044 0.000 0.735 39 N CB -0.785 37.727 38.487 0.043 0.000 0.924 39 N HN 1.102 nan 8.380 nan 0.000 0.540 40 G N -2.585 106.258 108.800 0.071 0.000 2.217 40 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 40 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 40 G C 0.256 175.217 174.900 0.103 0.000 0.990 40 G CA 0.467 45.628 45.100 0.103 0.000 0.627 40 G HN 0.728 nan 8.290 nan 0.000 0.522 41 T N 1.463 116.055 114.554 0.064 0.000 2.744 41 T HA 0.509 4.859 4.350 0.000 0.000 0.291 41 T C 0.096 174.802 174.700 0.010 0.000 0.957 41 T CA -0.118 61.987 62.100 0.009 0.000 1.002 41 T CB 1.818 70.657 68.868 -0.047 0.000 0.919 41 T HN 0.417 nan 8.240 nan 0.000 0.468 42 E N 3.069 123.275 120.200 0.010 0.000 2.465 42 E HA 0.254 4.605 4.350 0.000 0.000 0.260 42 E C -0.244 176.360 176.600 0.006 0.000 0.980 42 E CA -0.145 56.265 56.400 0.016 0.000 0.927 42 E CB 0.209 29.920 29.700 0.018 0.000 0.934 42 E HN 0.488 nan 8.360 nan 0.000 0.459 43 V N 0.870 120.795 119.914 0.018 0.000 3.078 43 V HA 0.950 5.070 4.120 0.000 0.000 0.311 43 V C -0.808 175.303 176.094 0.028 0.000 1.138 43 V CA -0.672 61.640 62.300 0.019 0.000 1.007 43 V CB 1.946 33.784 31.823 0.026 0.000 1.045 43 V HN 0.731 nan 8.190 nan 0.000 0.432 44 A N 3.319 126.153 122.820 0.022 0.000 2.466 44 A HA 0.762 5.082 4.320 0.000 0.000 0.291 44 A C -1.118 176.479 177.584 0.020 0.000 1.234 44 A CA -0.406 51.640 52.037 0.015 0.000 0.752 44 A CB 1.002 19.998 19.000 -0.007 0.000 1.153 44 A HN 1.510 nan 8.150 nan 0.000 0.458 45 L N 3.749 125.005 121.223 0.055 0.000 2.255 45 L HA 0.696 5.037 4.340 0.000 0.000 0.289 45 L C -0.796 176.076 176.870 0.003 0.000 1.046 45 L CA -0.587 54.307 54.840 0.091 0.000 0.816 45 L CB 1.037 43.230 42.059 0.223 0.000 1.197 45 L HN 0.630 nan 8.230 nan 0.000 0.427 46 L N 5.119 126.329 121.223 -0.023 0.000 2.295 46 L HA 0.508 4.848 4.340 0.000 0.000 0.285 46 L C -0.419 176.435 176.870 -0.027 0.000 1.035 46 L CA -0.169 54.617 54.840 -0.089 0.000 0.806 46 L CB 1.049 43.065 42.059 -0.071 0.000 1.214 46 L HN 0.716 nan 8.230 nan 0.000 0.426 47 K N 2.657 123.024 120.400 -0.055 0.000 2.299 47 K HA 0.264 4.584 4.320 0.000 0.000 0.268 47 K C 0.688 177.279 176.600 -0.016 0.000 1.075 47 K CA 0.306 56.608 56.287 0.024 0.000 0.936 47 K CB 0.894 33.445 32.500 0.085 0.000 1.228 47 K HN 0.877 nan 8.250 nan 0.000 0.454 48 S N 2.612 118.310 115.700 -0.002 0.000 2.446 48 S HA 0.191 4.661 4.470 0.000 0.000 0.225 48 S C 0.912 175.510 174.600 -0.003 0.000 1.016 48 S CA 0.324 58.517 58.200 -0.012 0.000 0.943 48 S CB -0.311 62.884 63.200 -0.009 0.000 0.786 48 S HN 0.939 nan 8.310 nan 0.000 0.508 49 G N 0.565 109.374 108.800 0.015 0.000 2.661 49 G HA2 -0.051 3.909 3.960 0.000 0.000 0.685 49 G HA3 -0.051 3.909 3.960 0.000 0.000 0.685 49 G C -0.787 174.128 174.900 0.026 0.000 1.298 49 G CA -0.529 44.581 45.100 0.018 0.000 0.855 49 G HN 0.483 nan 8.290 nan 0.000 0.560 50 I N 1.534 122.121 120.570 0.029 0.000 2.499 50 I HA 0.616 4.786 4.170 0.000 0.000 0.296 50 I C 1.080 177.213 176.117 0.027 0.000 0.992 50 I CA 0.732 62.055 61.300 0.038 0.000 1.297 50 I CB 1.287 39.313 38.000 0.042 0.000 1.410 50 I HN 2.135 nan 8.210 nan 0.000 0.507 51 G N 4.361 113.182 108.800 0.036 0.000 2.619 51 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 51 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 51 G C 0.017 174.924 174.900 0.013 0.000 1.256 51 G CA -0.560 44.555 45.100 0.025 0.000 0.826 51 G HN 0.664 nan 8.290 nan 0.000 0.619 52 K N -0.304 120.100 120.400 0.007 0.000 2.026 52 K HA -0.001 4.319 4.320 0.000 0.000 0.208 52 K C 2.661 179.243 176.600 -0.030 0.000 1.048 52 K CA 1.799 58.087 56.287 0.002 0.000 0.929 52 K CB -0.258 32.238 32.500 -0.006 0.000 0.713 52 K HN 0.344 nan 8.250 nan 0.000 0.439 53 V N 1.349 121.238 119.914 -0.041 0.000 2.307 53 V HA -0.245 3.875 4.120 0.000 0.000 0.245 53 V C 2.344 178.414 176.094 -0.039 0.000 1.045 53 V CA 2.002 64.272 62.300 -0.051 0.000 1.024 53 V CB -0.701 31.093 31.823 -0.048 0.000 0.651 53 V HN 0.378 nan 8.190 nan 0.000 0.449 54 A N 0.168 122.973 122.820 -0.025 0.000 1.883 54 A HA -0.192 4.128 4.320 0.000 0.000 0.217 54 A C 2.431 180.000 177.584 -0.024 0.000 1.186 54 A CA 2.392 54.417 52.037 -0.021 0.000 0.624 54 A CB -0.908 18.086 19.000 -0.009 0.000 0.822 54 A HN 0.586 nan 8.150 nan 0.000 0.444 55 A N -0.366 122.441 122.820 -0.022 0.000 1.902 55 A HA 0.172 4.492 4.320 0.000 0.000 0.217 55 A C 2.506 180.063 177.584 -0.045 0.000 1.181 55 A CA 2.132 54.153 52.037 -0.028 0.000 0.623 55 A CB -0.993 17.993 19.000 -0.023 0.000 0.818 55 A HN 1.071 nan 8.150 nan 0.000 0.443 56 A N -0.139 122.648 122.820 -0.056 0.000 1.877 56 A HA -0.061 4.259 4.320 0.000 0.000 0.216 56 A C 2.232 179.789 177.584 -0.044 0.000 1.186 56 A CA 1.490 53.484 52.037 -0.072 0.000 0.620 56 A CB -0.694 18.241 19.000 -0.108 0.000 0.822 56 A HN 0.693 nan 8.150 nan 0.000 0.443 57 L N -0.530 120.669 121.223 -0.039 0.000 2.012 57 L HA -0.109 4.231 4.340 0.000 0.000 0.210 57 L C 2.417 179.271 176.870 -0.026 0.000 1.073 57 L CA 1.976 56.801 54.840 -0.026 0.000 0.748 57 L CB -0.763 41.279 42.059 -0.028 0.000 0.891 57 L HN 0.392 nan 8.230 nan 0.000 0.431 58 G N -0.829 107.951 108.800 -0.034 0.000 2.421 58 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 58 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 58 G C 1.650 176.524 174.900 -0.042 0.000 1.171 58 G CA 0.767 45.842 45.100 -0.042 0.000 0.775 58 G HN 0.601 nan 8.290 nan 0.000 0.543 59 A N 0.290 123.087 122.820 -0.040 0.000 1.908 59 A HA -0.050 4.270 4.320 0.000 0.000 0.218 59 A C 2.531 180.085 177.584 -0.051 0.000 1.181 59 A CA 2.545 54.556 52.037 -0.043 0.000 0.627 59 A CB -0.999 17.975 19.000 -0.043 0.000 0.818 59 A HN 0.312 nan 8.150 nan 0.000 0.445 60 T N 0.528 115.068 114.554 -0.023 0.000 2.708 60 T HA -0.092 4.258 4.350 0.000 0.000 0.266 60 T C 1.819 176.477 174.700 -0.070 0.000 1.037 60 T CA 1.498 63.584 62.100 -0.024 0.000 1.146 60 T CB -0.405 68.501 68.868 0.063 0.000 0.865 60 T HN 0.385 nan 8.240 nan 0.000 0.435 61 L N 0.332 121.544 121.223 -0.018 0.000 2.046 61 L HA -0.066 4.274 4.340 0.000 0.000 0.208 61 L C 2.487 179.370 176.870 0.021 0.000 1.077 61 L CA 0.830 55.693 54.840 0.039 0.000 0.747 61 L CB -0.644 41.416 42.059 0.002 0.000 0.896 61 L HN 0.210 nan 8.230 nan 0.000 0.432 62 L N -0.046 121.152 121.223 -0.040 0.000 2.012 62 L HA -0.228 4.112 4.340 0.000 0.000 0.210 62 L C 2.358 179.180 176.870 -0.080 0.000 1.073 62 L CA 1.787 56.597 54.840 -0.051 0.000 0.748 62 L CB -0.400 41.624 42.059 -0.058 0.000 0.891 62 L HN 0.102 nan 8.230 nan 0.000 0.431 63 L N -0.921 120.208 121.223 -0.158 0.000 2.046 63 L HA -0.154 4.186 4.340 0.000 0.000 0.208 63 L C 2.660 179.361 176.870 -0.282 0.000 1.077 63 L CA 1.135 55.816 54.840 -0.265 0.000 0.747 63 L CB -0.740 41.018 42.059 -0.502 0.000 0.896 63 L HN 0.327 nan 8.230 nan 0.000 0.432 64 E N -0.625 119.415 120.200 -0.268 0.000 2.047 64 E HA -0.166 4.184 4.350 0.000 0.000 0.191 64 E C 2.101 178.556 176.600 -0.243 0.000 0.987 64 E CA 1.159 57.404 56.400 -0.258 0.000 0.799 64 E CB -0.149 29.421 29.700 -0.217 0.000 0.752 64 E HN 0.606 nan 8.360 nan 0.000 0.449 65 H N -1.394 117.611 119.070 -0.109 0.000 2.497 65 H HA 0.105 4.661 4.556 0.000 0.000 0.282 65 H C 1.656 176.942 175.328 -0.071 0.000 1.003 65 H CA 0.677 56.678 56.048 -0.078 0.000 1.307 65 H CB 0.507 30.227 29.762 -0.070 0.000 1.437 65 H HN 0.177 nan 8.280 nan 0.000 0.544 66 C N -0.120 119.191 119.300 0.018 0.000 3.188 66 C HA 0.134 4.595 4.460 0.000 0.000 0.315 66 C C 0.720 175.689 174.990 -0.036 0.000 1.285 66 C CA -0.511 58.502 59.018 -0.008 0.000 1.729 66 C CB 0.304 28.038 27.740 -0.010 0.000 2.257 66 C HN 0.301 nan 8.230 nan 0.000 0.645 67 K N 0.629 120.988 120.400 -0.069 0.000 3.490 67 K HA -0.163 4.157 4.320 0.000 0.000 0.273 67 K C -2.378 174.194 176.600 -0.047 0.000 0.916 67 K CA 0.345 56.587 56.287 -0.075 0.000 0.718 67 K CB -1.312 31.149 32.500 -0.064 0.000 1.477 67 K HN 0.492 nan 8.250 nan 0.000 0.452 68 P HA 0.050 nan 4.420 nan 0.000 0.275 68 P C 0.001 177.291 177.300 -0.017 0.000 1.228 68 P CA -0.127 62.958 63.100 -0.024 0.000 0.786 68 P CB 0.857 32.546 31.700 -0.019 0.000 0.927 69 D N 0.092 120.484 120.400 -0.013 0.000 2.183 69 D HA -0.010 4.630 4.640 0.000 0.000 0.203 69 D C 0.928 177.231 176.300 0.006 0.000 0.969 69 D CA 1.363 55.359 54.000 -0.006 0.000 0.842 69 D CB 0.334 41.125 40.800 -0.014 0.000 0.957 69 D HN 0.312 nan 8.370 nan 0.000 0.484 70 V N -2.177 117.741 119.914 0.007 0.000 3.159 70 V HA 0.587 4.707 4.120 0.000 0.000 0.308 70 V C -0.975 175.142 176.094 0.038 0.000 1.190 70 V CA -1.125 61.190 62.300 0.026 0.000 1.037 70 V CB 2.833 34.660 31.823 0.007 0.000 1.060 70 V HN -0.170 nan 8.190 nan 0.000 0.437 71 I N 2.104 122.720 120.570 0.077 0.000 2.545 71 I HA 0.573 4.743 4.170 0.000 0.000 0.292 71 I C -1.065 175.119 176.117 0.111 0.000 1.040 71 I CA -0.628 60.724 61.300 0.086 0.000 1.068 71 I CB 2.224 40.283 38.000 0.098 0.000 1.251 71 I HN 0.555 nan 8.210 nan 0.000 0.424 72 I N 5.686 126.303 120.570 0.079 0.000 2.436 72 I HA 0.299 4.469 4.170 0.000 0.000 0.289 72 I C -0.317 175.848 176.117 0.080 0.000 1.010 72 I CA -0.483 60.865 61.300 0.079 0.000 1.098 72 I CB 1.746 39.773 38.000 0.044 0.000 1.266 72 I HN 0.563 nan 8.210 nan 0.000 0.434 73 N N 4.395 123.156 118.700 0.101 0.000 2.419 73 N HA 0.372 5.112 4.740 0.000 0.000 0.277 73 N C -0.955 174.597 175.510 0.069 0.000 1.006 73 N CA 0.022 53.118 53.050 0.078 0.000 0.923 73 N CB 1.617 40.154 38.487 0.082 0.000 1.140 73 N HN 0.588 nan 8.380 nan 0.000 0.488 74 T N 1.619 116.208 114.554 0.057 0.000 2.858 74 T HA 0.836 5.186 4.350 0.000 0.000 0.285 74 T C -0.133 174.600 174.700 0.055 0.000 1.052 74 T CA 0.465 62.596 62.100 0.052 0.000 1.009 74 T CB 1.331 70.225 68.868 0.042 0.000 1.241 74 T HN 0.860 nan 8.240 nan 0.000 0.542 75 G N 1.121 109.951 108.800 0.050 0.000 2.316 75 G HA2 0.293 4.253 3.960 0.000 0.000 0.349 75 G HA3 0.293 4.253 3.960 0.000 0.000 0.349 75 G C -0.419 174.517 174.900 0.059 0.000 1.274 75 G CA 0.091 45.225 45.100 0.057 0.000 1.018 75 G HN 1.477 nan 8.290 nan 0.000 0.486 76 S N -0.582 115.166 115.700 0.080 0.000 2.722 76 S HA 1.026 5.496 4.470 0.000 0.000 0.292 76 S C 0.214 174.901 174.600 0.145 0.000 1.135 76 S CA 0.854 59.107 58.200 0.089 0.000 1.003 76 S CB 1.822 65.049 63.200 0.045 0.000 1.067 76 S HN 2.586 nan 8.310 nan 0.000 0.546 77 A N 0.156 123.057 122.820 0.135 0.000 2.602 77 A HA 0.823 5.143 4.320 0.000 0.000 0.290 77 A C -0.129 177.527 177.584 0.120 0.000 1.114 77 A CA -0.573 51.543 52.037 0.131 0.000 0.683 77 A CB 0.776 19.826 19.000 0.082 0.000 1.281 77 A HN 1.491 nan 8.150 nan 0.000 0.416 78 G N -0.079 108.768 108.800 0.078 0.000 2.322 78 G HA2 0.543 4.503 3.960 0.000 0.000 0.309 78 G HA3 0.543 4.503 3.960 0.000 0.000 0.309 78 G C 0.309 175.217 174.900 0.015 0.000 1.121 78 G CA 0.249 45.371 45.100 0.037 0.000 0.886 78 G HN 1.255 nan 8.290 nan 0.000 0.447 79 G N 0.830 109.638 108.800 0.013 0.000 2.403 79 G HA2 0.417 4.377 3.960 0.000 0.000 0.259 79 G HA3 0.417 4.377 3.960 0.000 0.000 0.259 79 G C 0.656 175.552 174.900 -0.006 0.000 1.244 79 G CA -0.471 44.631 45.100 0.002 0.000 0.849 79 G HN 0.558 nan 8.290 nan 0.000 0.532 80 L N 1.702 122.923 121.223 -0.004 0.000 2.653 80 L HA 0.290 4.630 4.340 0.000 0.000 0.230 80 L C 1.872 178.743 176.870 0.002 0.000 1.055 80 L CA 0.014 54.852 54.840 -0.003 0.000 0.880 80 L CB -0.050 42.008 42.059 -0.001 0.000 1.195 80 L HN 0.566 nan 8.230 nan 0.000 0.492 81 A N 1.815 124.637 122.820 0.003 0.000 2.488 81 A HA 0.200 4.520 4.320 0.000 0.000 0.249 81 A C -1.252 176.331 177.584 -0.002 0.000 1.083 81 A CA -0.917 51.122 52.037 0.004 0.000 0.768 81 A CB -0.253 18.749 19.000 0.004 0.000 1.017 81 A HN 0.056 nan 8.150 nan 0.000 0.496 82 P HA -0.209 nan 4.420 nan 0.000 0.217 82 P C 1.216 178.512 177.300 -0.008 0.000 1.148 82 P CA 2.186 65.284 63.100 -0.004 0.000 0.828 82 P CB -0.267 31.432 31.700 -0.001 0.000 0.783 83 T N -3.591 110.958 114.554 -0.008 0.000 3.113 83 T HA 0.125 4.475 4.350 0.000 0.000 0.256 83 T C 0.982 175.671 174.700 -0.017 0.000 1.131 83 T CA -0.127 61.967 62.100 -0.012 0.000 1.074 83 T CB -0.716 68.146 68.868 -0.009 0.000 0.944 83 T HN -0.028 nan 8.240 nan 0.000 0.516 84 L N 1.713 122.925 121.223 -0.017 0.000 2.410 84 L HA 0.377 4.717 4.340 0.000 0.000 0.273 84 L C 0.372 177.218 176.870 -0.040 0.000 1.152 84 L CA -0.069 54.757 54.840 -0.024 0.000 0.855 84 L CB 0.631 42.679 42.059 -0.017 0.000 1.129 84 L HN 0.126 nan 8.230 nan 0.000 0.463 85 K N 1.853 122.220 120.400 -0.056 0.000 2.340 85 K HA 0.484 4.804 4.320 0.000 0.000 0.244 85 K C -0.942 175.584 176.600 -0.123 0.000 0.973 85 K CA -1.032 55.200 56.287 -0.092 0.000 0.828 85 K CB 2.481 34.926 32.500 -0.092 0.000 1.226 85 K HN 0.376 nan 8.250 nan 0.000 0.437 86 V N -0.505 119.281 119.914 -0.214 0.000 2.720 86 V HA 0.225 4.345 4.120 0.000 0.000 0.307 86 V C 1.000 176.984 176.094 -0.183 0.000 1.071 86 V CA 1.125 63.266 62.300 -0.266 0.000 1.199 86 V CB -0.260 31.166 31.823 -0.663 0.000 0.900 86 V HN 1.108 nan 8.190 nan 0.000 0.494 87 G N 2.724 111.465 108.800 -0.099 0.000 2.308 87 G HA2 -0.212 3.748 3.960 0.000 0.000 0.221 87 G HA3 -0.212 3.748 3.960 0.000 0.000 0.221 87 G C -0.036 174.842 174.900 -0.036 0.000 1.032 87 G CA 0.163 45.231 45.100 -0.054 0.000 0.623 87 G HN 0.894 nan 8.290 nan 0.000 0.506 88 D N 1.462 121.837 120.400 -0.043 0.000 2.400 88 D HA 0.423 5.063 4.640 0.000 0.000 0.238 88 D C 1.043 177.335 176.300 -0.013 0.000 1.157 88 D CA 0.069 54.053 54.000 -0.027 0.000 0.889 88 D CB 0.594 41.376 40.800 -0.030 0.000 1.199 88 D HN 0.215 nan 8.370 nan 0.000 0.436 89 I N 1.220 121.786 120.570 -0.007 0.000 2.440 89 I HA 0.198 4.368 4.170 0.000 0.000 0.294 89 I C 0.285 176.404 176.117 0.004 0.000 0.995 89 I CA -0.814 60.487 61.300 0.001 0.000 1.306 89 I CB 0.969 38.970 38.000 0.001 0.000 1.407 89 I HN 0.071 nan 8.210 nan 0.000 0.501 90 V N 4.576 124.497 119.914 0.012 0.000 2.540 90 V HA 0.708 4.828 4.120 0.000 0.000 0.302 90 V C -0.493 175.612 176.094 0.019 0.000 1.035 90 V CA -0.656 61.653 62.300 0.015 0.000 0.873 90 V CB 1.717 33.552 31.823 0.020 0.000 0.992 90 V HN 0.370 nan 8.190 nan 0.000 0.428 91 V N 4.515 124.437 119.914 0.014 0.000 2.459 91 V HA 0.572 4.692 4.120 0.000 0.000 0.295 91 V C 0.611 176.714 176.094 0.015 0.000 1.029 91 V CA -0.034 62.273 62.300 0.011 0.000 0.874 91 V CB 2.060 33.881 31.823 -0.003 0.000 0.985 91 V HN 1.199 nan 8.190 nan 0.000 0.438 92 S N 2.143 117.858 115.700 0.026 0.000 2.528 92 S HA 0.229 4.699 4.470 0.000 0.000 0.277 92 S C 0.360 174.958 174.600 -0.003 0.000 1.297 92 S CA -0.484 57.740 58.200 0.040 0.000 1.052 92 S CB 1.156 64.427 63.200 0.119 0.000 0.917 92 S HN 0.708 nan 8.310 nan 0.000 0.492 93 D N 1.819 122.225 120.400 0.011 0.000 2.301 93 D HA 0.129 4.769 4.640 0.000 0.000 0.206 93 D C 0.704 177.011 176.300 0.012 0.000 0.979 93 D CA 0.882 54.877 54.000 -0.008 0.000 0.874 93 D CB 0.337 41.141 40.800 0.007 0.000 0.968 93 D HN 0.961 nan 8.370 nan 0.000 0.510 94 E N -1.433 118.809 120.200 0.070 0.000 2.427 94 E HA 0.613 4.963 4.350 0.000 0.000 0.279 94 E C -1.789 174.913 176.600 0.169 0.000 1.120 94 E CA -1.152 55.339 56.400 0.152 0.000 0.869 94 E CB 1.292 31.053 29.700 0.102 0.000 1.393 94 E HN -0.125 nan 8.360 nan 0.000 0.443 95 A N 1.016 123.960 122.820 0.206 0.000 2.422 95 A HA 0.835 5.155 4.320 0.000 0.000 0.302 95 A C -1.019 176.577 177.584 0.020 0.000 1.041 95 A CA -0.701 51.390 52.037 0.090 0.000 0.708 95 A CB 1.522 20.562 19.000 0.066 0.000 1.257 95 A HN 0.528 nan 8.150 nan 0.000 0.414 96 R N 0.409 120.838 120.500 -0.119 0.000 2.771 96 R HA 0.438 4.778 4.340 0.000 0.000 0.274 96 R C -1.670 174.480 176.300 -0.250 0.000 0.987 96 R CA -0.638 55.355 56.100 -0.177 0.000 0.908 96 R CB 1.867 32.094 30.300 -0.121 0.000 1.213 96 R HN 0.730 nan 8.270 nan 0.000 0.468 97 Y N 1.643 121.931 120.300 -0.020 0.000 2.402 97 Y HA 0.017 4.567 4.550 0.000 0.000 0.333 97 Y C 1.543 177.414 175.900 -0.049 0.000 1.076 97 Y CA 0.012 58.071 58.100 -0.067 0.000 1.299 97 Y CB 0.636 39.073 38.460 -0.038 0.000 1.197 97 Y HN 0.760 nan 8.280 nan 0.000 0.517 98 H N -1.038 118.104 119.070 0.120 0.000 2.548 98 H HA 0.047 4.603 4.556 0.000 0.000 0.265 98 H C 0.214 175.802 175.328 0.434 0.000 0.969 98 H CA 0.623 56.849 56.048 0.297 0.000 1.155 98 H CB 0.108 29.951 29.762 0.134 0.000 1.394 98 H HN 0.605 nan 8.280 nan 0.000 0.570 99 D N 0.065 120.463 120.400 -0.003 0.000 2.479 99 D HA 0.275 4.915 4.640 0.000 0.000 0.218 99 D C 0.282 176.552 176.300 -0.050 0.000 1.177 99 D CA -0.214 53.812 54.000 0.044 0.000 0.830 99 D CB -0.223 40.518 40.800 -0.099 0.000 1.014 99 D HN 0.429 nan 8.370 nan 0.000 0.503 100 A N 0.385 123.136 122.820 -0.114 0.000 2.301 100 A HA 0.531 4.851 4.320 0.000 0.000 0.298 100 A C -0.787 176.590 177.584 -0.346 0.000 1.185 100 A CA -0.517 51.400 52.037 -0.200 0.000 0.830 100 A CB 0.838 19.746 19.000 -0.153 0.000 1.112 100 A HN 0.067 nan 8.150 nan 0.000 0.508 101 D N 2.427 122.701 120.400 -0.210 0.000 2.323 101 D HA 0.328 4.968 4.640 0.000 0.000 0.242 101 D C -0.856 175.449 176.300 0.007 0.000 1.347 101 D CA -0.182 53.718 54.000 -0.168 0.000 0.988 101 D CB 1.210 41.999 40.800 -0.017 0.000 1.314 101 D HN 0.117 nan 8.370 nan 0.000 0.564 102 V N 3.374 123.321 119.914 0.056 0.000 2.915 102 V HA 0.060 4.180 4.120 0.000 0.000 0.364 102 V C 2.051 178.360 176.094 0.358 0.000 1.354 102 V CA 0.496 62.928 62.300 0.219 0.000 1.213 102 V CB 0.185 32.067 31.823 0.097 0.000 1.268 102 V HN 0.683 nan 8.190 nan 0.000 0.557 103 T N -1.453 113.241 114.554 0.235 0.000 2.929 103 T HA -0.153 4.197 4.350 0.000 0.000 0.271 103 T C 1.982 176.772 174.700 0.150 0.000 1.085 103 T CA 1.448 63.672 62.100 0.206 0.000 1.125 103 T CB -0.120 68.864 68.868 0.194 0.000 0.874 103 T HN 0.502 nan 8.240 nan 0.000 0.494 104 A N 0.787 123.689 122.820 0.136 0.000 2.024 104 A HA 0.135 4.455 4.320 0.000 0.000 0.220 104 A C 1.611 179.071 177.584 -0.208 0.000 1.164 104 A CA 0.894 52.899 52.037 -0.054 0.000 0.643 104 A CB -0.933 17.998 19.000 -0.115 0.000 0.806 104 A HN 0.614 nan 8.150 nan 0.000 0.451 105 F N -1.386 118.621 119.950 0.095 0.000 2.664 105 F HA 0.400 4.927 4.527 0.000 0.000 0.303 105 F C 1.673 177.390 175.800 -0.138 0.000 1.092 105 F CA 0.612 58.642 58.000 0.050 0.000 1.305 105 F CB 0.536 39.654 39.000 0.198 0.000 1.054 105 F HN 0.331 nan 8.300 nan 0.000 0.565 106 G N -0.805 107.996 108.800 0.003 0.000 2.159 106 G HA2 -0.287 3.673 3.960 0.000 0.000 0.227 106 G HA3 -0.287 3.673 3.960 0.000 0.000 0.227 106 G C -0.075 174.686 174.900 -0.231 0.000 0.986 106 G CA -0.608 44.407 45.100 -0.142 0.000 0.651 106 G HN 0.258 nan 8.290 nan 0.000 0.523 107 Y N 1.482 121.833 120.300 0.086 0.000 2.300 107 Y HA 0.482 5.033 4.550 0.000 0.000 0.328 107 Y C 1.075 177.006 175.900 0.051 0.000 1.270 107 Y CA -0.249 57.882 58.100 0.052 0.000 1.352 107 Y CB 0.581 39.066 38.460 0.041 0.000 1.286 107 Y HN 0.442 nan 8.280 nan 0.000 0.536 108 E N 1.281 121.592 120.200 0.186 0.000 2.349 108 E HA 0.082 4.432 4.350 0.000 0.000 0.265 108 E C -1.195 175.504 176.600 0.166 0.000 1.064 108 E CA -0.764 55.721 56.400 0.142 0.000 0.886 108 E CB 0.543 30.303 29.700 0.099 0.000 1.036 108 E HN 0.653 nan 8.360 nan 0.000 0.413 109 Y N 2.084 122.430 120.300 0.075 0.000 2.810 109 Y HA 0.102 4.652 4.550 0.000 0.000 0.332 109 Y C 1.462 177.477 175.900 0.193 0.000 1.243 109 Y CA 2.220 60.375 58.100 0.091 0.000 1.537 109 Y CB 0.341 38.790 38.460 -0.019 0.000 1.265 109 Y HN 0.885 nan 8.280 nan 0.000 0.572 110 G N 3.478 112.022 108.800 -0.426 0.000 2.217 110 G HA2 -0.316 3.644 3.960 0.000 0.000 0.246 110 G HA3 -0.316 3.644 3.960 0.000 0.000 0.246 110 G C 0.161 175.117 174.900 0.093 0.000 0.990 110 G CA 0.235 45.341 45.100 0.010 0.000 0.627 110 G HN 0.809 nan 8.290 nan 0.000 0.522 111 Q N 0.766 120.587 119.800 0.036 0.000 2.259 111 Q HA 0.631 4.971 4.340 0.000 0.000 0.249 111 Q C -0.342 175.616 176.000 -0.069 0.000 0.914 111 Q CA -0.788 55.023 55.803 0.013 0.000 0.904 111 Q CB 0.589 29.352 28.738 0.043 0.000 1.213 111 Q HN 0.149 nan 8.270 nan 0.000 0.428 112 L N 5.113 126.278 121.223 -0.098 0.000 2.331 112 L HA 0.544 4.885 4.340 0.000 0.000 0.275 112 L C -2.185 174.454 176.870 -0.386 0.000 1.022 112 L CA -2.271 52.438 54.840 -0.219 0.000 0.812 112 L CB 0.945 42.957 42.059 -0.078 0.000 1.257 112 L HN 0.693 nan 8.230 nan 0.000 0.435 113 P HA 0.190 nan 4.420 nan 0.000 0.264 113 P C 0.659 177.815 177.300 -0.240 0.000 1.193 113 P CA 0.715 63.414 63.100 -0.669 0.000 0.763 113 P CB 0.593 31.924 31.700 -0.615 0.000 0.810 114 G N 1.132 109.867 108.800 -0.107 0.000 2.176 114 G HA2 -0.230 3.731 3.960 0.000 0.000 0.253 114 G HA3 -0.230 3.731 3.960 0.000 0.000 0.253 114 G C 0.122 174.993 174.900 -0.048 0.000 0.979 114 G CA -0.095 44.983 45.100 -0.037 0.000 0.641 114 G HN 0.660 nan 8.290 nan 0.000 0.530 115 C N 2.022 121.250 119.300 -0.119 0.000 2.667 115 C HA 0.806 5.266 4.460 0.000 0.000 0.323 115 C C -1.564 173.245 174.990 -0.302 0.000 1.214 115 C CA -1.315 57.565 59.018 -0.230 0.000 1.721 115 C CB 2.015 29.595 27.740 -0.267 0.000 2.275 115 C HN 0.396 nan 8.230 nan 0.000 0.491 116 P HA 0.173 nan 4.420 nan 0.000 0.274 116 P C 0.126 177.138 177.300 -0.479 0.000 1.246 116 P CA 0.145 62.997 63.100 -0.414 0.000 0.795 116 P CB 0.647 32.058 31.700 -0.480 0.000 1.006 117 A N 1.258 123.916 122.820 -0.270 0.000 2.019 117 A HA 0.181 4.501 4.320 0.000 0.000 0.219 117 A C 1.209 178.635 177.584 -0.263 0.000 1.164 117 A CA 1.696 53.627 52.037 -0.178 0.000 0.644 117 A CB -1.022 17.953 19.000 -0.042 0.000 0.805 117 A HN 0.734 nan 8.150 nan 0.000 0.449 118 G N -2.470 106.089 108.800 -0.402 0.000 2.690 118 G HA2 0.538 4.498 3.960 0.000 0.000 0.291 118 G HA3 0.538 4.498 3.960 0.000 0.000 0.291 118 G C -1.262 173.304 174.900 -0.557 0.000 1.403 118 G CA -0.748 44.127 45.100 -0.376 0.000 0.864 118 G HN 0.040 nan 8.290 nan 0.000 0.480 119 F N 1.092 121.006 119.950 -0.061 0.000 2.426 119 F HA 0.449 4.976 4.527 0.000 0.000 0.348 119 F C 0.765 176.695 175.800 0.217 0.000 1.124 119 F CA -0.824 57.195 58.000 0.031 0.000 1.008 119 F CB 2.191 41.162 39.000 -0.047 0.000 1.139 119 F HN -0.074 nan 8.300 nan 0.000 0.452 120 K N 2.720 123.321 120.400 0.336 0.000 2.297 120 K HA 0.587 4.907 4.320 0.000 0.000 0.286 120 K C 0.091 176.724 176.600 0.054 0.000 1.053 120 K CA -0.417 55.985 56.287 0.191 0.000 0.940 120 K CB 1.441 33.997 32.500 0.093 0.000 1.019 120 K HN 0.740 nan 8.250 nan 0.000 0.475 121 A N 2.762 125.428 122.820 -0.258 0.000 2.366 121 A HA 0.012 4.332 4.320 0.000 0.000 0.249 121 A C -0.117 177.214 177.584 -0.422 0.000 1.084 121 A CA -0.307 51.211 52.037 -0.865 0.000 0.794 121 A CB 0.195 18.808 19.000 -0.645 0.000 1.034 121 A HN 0.788 nan 8.150 nan 0.000 0.491 122 D N 0.065 120.214 120.400 -0.418 0.000 2.390 122 D HA 0.139 4.779 4.640 0.000 0.000 0.249 122 D C 0.482 176.700 176.300 -0.137 0.000 1.144 122 D CA -0.033 53.852 54.000 -0.191 0.000 0.880 122 D CB 0.618 41.332 40.800 -0.143 0.000 1.182 122 D HN 0.433 nan 8.370 nan 0.000 0.451 123 D N 3.114 123.464 120.400 -0.084 0.000 2.123 123 D HA -0.163 4.477 4.640 0.000 0.000 0.196 123 D C 1.504 177.771 176.300 -0.055 0.000 0.992 123 D CA 1.203 55.166 54.000 -0.061 0.000 0.833 123 D CB 0.167 40.944 40.800 -0.038 0.000 0.954 123 D HN 0.506 nan 8.370 nan 0.000 0.455 124 K N 0.245 120.615 120.400 -0.051 0.000 2.057 124 K HA -0.020 4.300 4.320 0.000 0.000 0.206 124 K C 2.385 178.954 176.600 -0.051 0.000 1.050 124 K CA 0.471 56.732 56.287 -0.043 0.000 0.935 124 K CB -0.085 32.392 32.500 -0.037 0.000 0.715 124 K HN 0.139 nan 8.250 nan 0.000 0.439 125 L N 0.812 121.995 121.223 -0.067 0.000 2.046 125 L HA -0.182 4.158 4.340 0.000 0.000 0.208 125 L C 2.347 179.178 176.870 -0.065 0.000 1.077 125 L CA 1.144 55.943 54.840 -0.068 0.000 0.747 125 L CB -0.481 41.524 42.059 -0.090 0.000 0.896 125 L HN 0.175 nan 8.230 nan 0.000 0.432 126 I N 0.029 120.553 120.570 -0.078 0.000 2.179 126 I HA -0.268 3.902 4.170 0.000 0.000 0.242 126 I C 2.838 178.929 176.117 -0.042 0.000 1.088 126 I CA 1.195 62.457 61.300 -0.063 0.000 1.357 126 I CB -0.478 37.480 38.000 -0.070 0.000 1.051 126 I HN 0.186 nan 8.210 nan 0.000 0.409 127 A N 0.756 123.553 122.820 -0.039 0.000 1.933 127 A HA -0.160 4.160 4.320 0.000 0.000 0.218 127 A C 2.533 180.102 177.584 -0.025 0.000 1.175 127 A CA 1.881 53.902 52.037 -0.028 0.000 0.628 127 A CB -0.791 18.194 19.000 -0.025 0.000 0.814 127 A HN 0.441 nan 8.150 nan 0.000 0.444 128 A N -0.154 122.648 122.820 -0.029 0.000 1.898 128 A HA 0.190 4.510 4.320 0.000 0.000 0.216 128 A C 2.508 180.079 177.584 -0.022 0.000 1.181 128 A CA 1.990 54.012 52.037 -0.026 0.000 0.620 128 A CB -1.018 17.963 19.000 -0.031 0.000 0.819 128 A HN 1.056 nan 8.150 nan 0.000 0.442 129 A N -0.471 122.335 122.820 -0.024 0.000 1.933 129 A HA -0.153 4.167 4.320 0.000 0.000 0.218 129 A C 1.935 179.511 177.584 -0.014 0.000 1.175 129 A CA 1.699 53.725 52.037 -0.018 0.000 0.628 129 A CB -0.405 18.583 19.000 -0.020 0.000 0.814 129 A HN 0.457 nan 8.150 nan 0.000 0.444 130 E N -0.114 120.077 120.200 -0.016 0.000 2.150 130 E HA -0.094 4.256 4.350 0.000 0.000 0.193 130 E C 2.324 178.918 176.600 -0.010 0.000 0.985 130 E CA 1.105 57.498 56.400 -0.012 0.000 0.814 130 E CB -0.496 29.196 29.700 -0.013 0.000 0.752 130 E HN 0.586 nan 8.360 nan 0.000 0.466 131 A N 0.745 123.559 122.820 -0.011 0.000 1.902 131 A HA -0.181 4.139 4.320 0.000 0.000 0.217 131 A C 2.623 180.203 177.584 -0.006 0.000 1.181 131 A CA 1.381 53.413 52.037 -0.008 0.000 0.623 131 A CB -0.889 18.106 19.000 -0.009 0.000 0.818 131 A HN 0.338 nan 8.150 nan 0.000 0.443 132 C N -0.723 118.573 119.300 -0.007 0.000 2.429 132 C HA -0.073 4.387 4.460 0.000 0.000 0.277 132 C C 2.545 177.533 174.990 -0.004 0.000 1.262 132 C CA 0.904 59.920 59.018 -0.004 0.000 1.733 132 C CB -1.369 26.368 27.740 -0.005 0.000 2.010 132 C HN 0.628 nan 8.230 nan 0.000 0.483 133 I N 1.308 121.875 120.570 -0.005 0.000 2.208 133 I HA -0.258 3.912 4.170 0.000 0.000 0.245 133 I C 2.704 178.819 176.117 -0.004 0.000 1.097 133 I CA 1.743 63.041 61.300 -0.004 0.000 1.363 133 I CB -0.428 37.569 38.000 -0.005 0.000 1.051 133 I HN 0.318 nan 8.210 nan 0.000 0.413 134 A N 0.288 123.106 122.820 -0.004 0.000 1.872 134 A HA -0.189 4.131 4.320 0.000 0.000 0.214 134 A C 2.175 179.757 177.584 -0.003 0.000 1.187 134 A CA 1.429 53.464 52.037 -0.004 0.000 0.614 134 A CB -0.553 18.445 19.000 -0.004 0.000 0.826 134 A HN 0.429 nan 8.150 nan 0.000 0.442 135 E N -0.187 120.012 120.200 -0.002 0.000 2.204 135 E HA -0.101 4.249 4.350 0.000 0.000 0.195 135 E C 1.419 178.019 176.600 -0.001 0.000 0.990 135 E CA 0.935 57.335 56.400 -0.001 0.000 0.821 135 E CB -0.218 29.483 29.700 0.000 0.000 0.750 135 E HN 0.604 nan 8.360 nan 0.000 0.477 136 L N 0.384 121.606 121.223 -0.001 0.000 2.592 136 L HA 0.098 4.438 4.340 0.000 0.000 0.227 136 L C 0.374 177.243 176.870 -0.002 0.000 1.127 136 L CA -0.288 54.551 54.840 -0.001 0.000 0.884 136 L CB -0.198 41.860 42.059 -0.001 0.000 1.065 136 L HN 0.115 nan 8.230 nan 0.000 0.457 137 N N 1.202 119.900 118.700 -0.003 0.000 2.725 137 N HA -0.199 4.541 4.740 0.000 0.000 0.251 137 N C -0.749 174.758 175.510 -0.005 0.000 1.031 137 N CA 0.552 53.600 53.050 -0.004 0.000 0.720 137 N CB -1.146 37.339 38.487 -0.003 0.000 0.930 137 N HN 0.268 nan 8.380 nan 0.000 0.543 138 L N -0.316 120.904 121.223 -0.005 0.000 2.352 138 L HA 0.456 4.796 4.340 0.000 0.000 0.269 138 L C 0.867 177.732 176.870 -0.008 0.000 1.034 138 L CA -1.107 53.729 54.840 -0.007 0.000 0.806 138 L CB 1.197 43.252 42.059 -0.006 0.000 1.244 138 L HN 0.214 nan 8.230 nan 0.000 0.447 139 N N 0.825 119.518 118.700 -0.011 0.000 2.479 139 N HA 0.659 5.399 4.740 0.000 0.000 0.285 139 N C -1.050 174.454 175.510 -0.011 0.000 1.075 139 N CA -0.053 52.990 53.050 -0.012 0.000 0.967 139 N CB 1.408 39.885 38.487 -0.016 0.000 1.137 139 N HN 0.768 nan 8.380 nan 0.000 0.472 140 A N 1.755 124.570 122.820 -0.008 0.000 2.588 140 A HA 0.764 5.084 4.320 0.000 0.000 0.290 140 A C -1.635 175.946 177.584 -0.004 0.000 1.136 140 A CA -0.565 51.468 52.037 -0.006 0.000 0.681 140 A CB 1.177 20.175 19.000 -0.004 0.000 1.282 140 A HN 0.425 nan 8.150 nan 0.000 0.421 141 V N 0.365 120.278 119.914 -0.001 0.000 2.851 141 V HA 0.622 4.742 4.120 0.000 0.000 0.307 141 V C -0.320 175.776 176.094 0.004 0.000 1.129 141 V CA -0.572 61.729 62.300 0.001 0.000 0.932 141 V CB 1.944 33.768 31.823 0.002 0.000 1.024 141 V HN 0.992 nan 8.190 nan 0.000 0.426 142 R N 1.759 122.261 120.500 0.003 0.000 2.589 142 R HA 0.851 5.191 4.340 0.000 0.000 0.293 142 R C 0.093 176.398 176.300 0.008 0.000 0.963 142 R CA 0.464 56.566 56.100 0.004 0.000 0.905 142 R CB 2.013 32.311 30.300 -0.003 0.000 1.144 142 R HN 1.122 nan 8.270 nan 0.000 0.459 143 G N 2.306 111.114 108.800 0.013 0.000 2.367 143 G HA2 0.090 4.050 3.960 0.000 0.000 0.272 143 G HA3 0.090 4.050 3.960 0.000 0.000 0.272 143 G C -2.040 172.877 174.900 0.028 0.000 1.271 143 G CA -0.797 44.315 45.100 0.020 0.000 0.893 143 G HN 0.556 nan 8.290 nan 0.000 0.485 144 L N 1.100 122.343 121.223 0.033 0.000 2.360 144 L HA 0.734 5.074 4.340 0.000 0.000 0.276 144 L C -0.137 176.741 176.870 0.013 0.000 1.121 144 L CA -0.253 54.605 54.840 0.031 0.000 0.845 144 L CB 0.192 42.278 42.059 0.044 0.000 1.143 144 L HN 0.399 nan 8.230 nan 0.000 0.452 145 I N 5.997 126.573 120.570 0.011 0.000 2.404 145 I HA 0.438 4.608 4.170 0.000 0.000 0.293 145 I C -0.571 175.517 176.117 -0.048 0.000 0.992 145 I CA -0.983 60.318 61.300 0.001 0.000 1.149 145 I CB 1.920 39.941 38.000 0.036 0.000 1.315 145 I HN 0.498 nan 8.210 nan 0.000 0.446 146 V N 2.004 121.878 119.914 -0.067 0.000 2.628 146 V HA 0.713 4.833 4.120 0.000 0.000 0.306 146 V C -0.198 175.937 176.094 0.068 0.000 1.045 146 V CA -0.324 61.915 62.300 -0.102 0.000 0.905 146 V CB 1.556 33.219 31.823 -0.268 0.000 0.997 146 V HN 0.700 nan 8.190 nan 0.000 0.436 147 S N 1.902 117.633 115.700 0.051 0.000 2.600 147 S HA 1.011 5.481 4.470 0.000 0.000 0.300 147 S C 0.164 174.723 174.600 -0.068 0.000 1.087 147 S CA -0.100 58.152 58.200 0.086 0.000 0.965 147 S CB 1.808 65.033 63.200 0.042 0.000 1.089 147 S HN 1.586 nan 8.310 nan 0.000 0.496 148 G N -0.124 108.623 108.800 -0.088 0.000 2.600 148 G HA2 0.499 4.459 3.960 0.000 0.000 0.293 148 G HA3 0.499 4.459 3.960 0.000 0.000 0.293 148 G C -1.580 173.305 174.900 -0.025 0.000 1.408 148 G CA -0.570 44.353 45.100 -0.296 0.000 0.782 148 G HN 0.502 nan 8.290 nan 0.000 0.482 149 D N 0.343 120.730 120.400 -0.021 0.000 2.491 149 D HA 0.510 5.150 4.640 0.000 0.000 0.228 149 D C 0.600 176.946 176.300 0.077 0.000 1.183 149 D CA 0.395 54.413 54.000 0.030 0.000 0.827 149 D CB 0.812 41.611 40.800 -0.001 0.000 0.989 149 D HN 0.631 nan 8.370 nan 0.000 0.494 150 A N 0.198 123.096 122.820 0.129 0.000 2.414 150 A HA 0.534 4.854 4.320 0.000 0.000 0.306 150 A C -1.051 176.648 177.584 0.190 0.000 1.054 150 A CA -0.761 51.371 52.037 0.157 0.000 0.724 150 A CB 1.083 20.177 19.000 0.156 0.000 1.267 150 A HN 0.129 nan 8.150 nan 0.000 0.418 151 F N 3.983 123.954 119.950 0.036 0.000 2.444 151 F HA 0.434 4.961 4.527 0.000 0.000 0.360 151 F C -0.115 175.700 175.800 0.026 0.000 1.106 151 F CA -0.688 57.316 58.000 0.006 0.000 1.170 151 F CB 0.375 39.343 39.000 -0.053 0.000 1.113 151 F HN 0.359 nan 8.300 nan 0.000 0.521 152 I N 6.330 126.593 120.570 -0.511 0.000 2.471 152 I HA 0.040 4.211 4.170 0.000 0.000 0.286 152 I C 0.224 176.033 176.117 -0.512 0.000 1.079 152 I CA 0.137 61.212 61.300 -0.375 0.000 1.398 152 I CB 0.584 38.420 38.000 -0.274 0.000 1.403 152 I HN 0.719 nan 8.210 nan 0.000 0.530 153 N N 4.881 123.456 118.700 -0.207 0.000 2.646 153 N HA 0.295 5.035 4.740 0.000 0.000 0.303 153 N C 0.451 175.950 175.510 -0.019 0.000 1.921 153 N CA 0.241 53.244 53.050 -0.078 0.000 0.872 153 N CB 0.540 39.084 38.487 0.095 0.000 1.327 153 N HN 0.937 nan 8.380 nan 0.000 0.492 154 G N 1.012 109.787 108.800 -0.042 0.000 2.562 154 G HA2 -0.305 3.655 3.960 0.000 0.000 0.250 154 G HA3 -0.305 3.655 3.960 0.000 0.000 0.250 154 G C 0.055 174.950 174.900 -0.009 0.000 1.269 154 G CA 0.027 45.117 45.100 -0.016 0.000 0.919 154 G HN 0.934 nan 8.290 nan 0.000 0.574 155 S N -3.174 112.526 115.700 0.001 0.000 3.236 155 S HA -0.261 4.209 4.470 0.000 0.000 0.629 155 S C 1.822 176.421 174.600 -0.002 0.000 2.873 155 S CA 2.593 60.794 58.200 0.003 0.000 3.603 155 S CB -1.324 61.882 63.200 0.010 0.000 0.287 155 S HN 2.494 nan 8.310 nan 0.000 1.458 156 V N 2.349 122.265 119.914 0.002 0.000 2.407 156 V HA 0.091 4.211 4.120 0.000 0.000 0.248 156 V C 2.522 178.620 176.094 0.006 0.000 1.055 156 V CA 3.192 65.493 62.300 0.001 0.000 1.049 156 V CB -1.398 30.428 31.823 0.005 0.000 0.662 156 V HN 1.180 nan 8.190 nan 0.000 0.455 157 G N 0.074 108.880 108.800 0.010 0.000 2.476 157 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 157 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 157 G C 1.525 176.409 174.900 -0.028 0.000 1.164 157 G CA 1.433 46.538 45.100 0.009 0.000 0.768 157 G HN 0.532 nan 8.290 nan 0.000 0.560 158 L N 1.208 122.408 121.223 -0.039 0.000 2.044 158 L HA 0.282 4.622 4.340 0.000 0.000 0.205 158 L C 3.076 179.933 176.870 -0.021 0.000 1.075 158 L CA 2.161 56.970 54.840 -0.051 0.000 0.747 158 L CB -0.842 41.190 42.059 -0.046 0.000 0.903 158 L HN 0.232 nan 8.230 nan 0.000 0.435 159 A N -0.468 122.348 122.820 -0.007 0.000 1.902 159 A HA -0.272 4.048 4.320 0.000 0.000 0.217 159 A C 2.461 180.061 177.584 0.026 0.000 1.181 159 A CA 2.022 54.063 52.037 0.007 0.000 0.623 159 A CB -0.671 18.326 19.000 -0.006 0.000 0.818 159 A HN 0.518 nan 8.150 nan 0.000 0.443 160 K N -0.326 120.084 120.400 0.017 0.000 2.057 160 K HA -0.114 4.206 4.320 0.000 0.000 0.207 160 K C 1.837 178.483 176.600 0.076 0.000 1.049 160 K CA 1.631 57.937 56.287 0.032 0.000 0.931 160 K CB -0.316 32.208 32.500 0.040 0.000 0.714 160 K HN 0.513 nan 8.250 nan 0.000 0.440 161 I N 0.749 121.356 120.570 0.061 0.000 2.179 161 I HA -0.288 3.882 4.170 0.000 0.000 0.242 161 I C 2.502 178.706 176.117 0.144 0.000 1.088 161 I CA 1.281 62.647 61.300 0.110 0.000 1.357 161 I CB -0.213 37.739 38.000 -0.080 0.000 1.051 161 I HN 0.173 nan 8.210 nan 0.000 0.409 162 R N -0.537 120.009 120.500 0.076 0.000 2.120 162 R HA -0.213 4.127 4.340 0.000 0.000 0.234 162 R C 2.392 178.725 176.300 0.055 0.000 1.123 162 R CA 1.315 57.455 56.100 0.068 0.000 0.975 162 R CB -0.609 29.716 30.300 0.042 0.000 0.866 162 R HN 0.545 nan 8.270 nan 0.000 0.446 163 H N 0.846 119.893 119.070 -0.038 0.000 2.333 163 H HA -0.007 4.549 4.556 0.000 0.000 0.302 163 H C 1.283 176.509 175.328 -0.171 0.000 1.075 163 H CA 1.254 57.249 56.048 -0.089 0.000 1.348 163 H CB 0.258 29.960 29.762 -0.100 0.000 1.393 163 H HN 0.124 nan 8.280 nan 0.000 0.509 164 N N 0.058 118.604 118.700 -0.258 0.000 2.354 164 N HA -0.077 4.663 4.740 0.000 0.000 0.179 164 N C -0.335 174.676 175.510 -0.833 0.000 1.021 164 N CA 0.640 53.302 53.050 -0.646 0.000 0.887 164 N CB 0.143 38.131 38.487 -0.833 0.000 0.974 164 N HN 0.195 nan 8.380 nan 0.000 0.437 165 F N 0.476 120.395 119.950 -0.052 0.000 2.622 165 F HA 0.341 4.868 4.527 0.000 0.000 0.338 165 F C -1.679 174.105 175.800 -0.027 0.000 1.334 165 F CA -1.854 56.140 58.000 -0.009 0.000 1.179 165 F CB 1.722 40.753 39.000 0.052 0.000 1.471 165 F HN -0.148 nan 8.300 nan 0.000 0.576 166 P HA -0.231 nan 4.420 nan 0.000 0.219 166 P C 1.204 178.535 177.300 0.051 0.000 1.146 166 P CA 1.409 64.521 63.100 0.019 0.000 0.808 166 P CB 0.298 31.974 31.700 -0.040 0.000 0.779 167 Q N -0.239 119.609 119.800 0.081 0.000 2.392 167 Q HA 0.146 4.486 4.340 0.000 0.000 0.203 167 Q C 0.677 176.727 176.000 0.082 0.000 0.917 167 Q CA 0.087 55.933 55.803 0.072 0.000 0.939 167 Q CB -0.627 28.152 28.738 0.068 0.000 1.063 167 Q HN 0.027 nan 8.270 nan 0.000 0.516 168 A N 2.258 125.149 122.820 0.118 0.000 2.520 168 A HA 0.271 4.591 4.320 0.000 0.000 0.245 168 A C 1.189 178.797 177.584 0.040 0.000 1.072 168 A CA -0.023 52.058 52.037 0.073 0.000 0.761 168 A CB -0.225 18.817 19.000 0.070 0.000 1.004 168 A HN 0.587 nan 8.150 nan 0.000 0.499 169 I N -0.714 119.871 120.570 0.024 0.000 3.645 169 I HA 0.578 4.748 4.170 0.000 0.000 0.300 169 I C 0.636 176.759 176.117 0.011 0.000 1.260 169 I CA 0.614 61.924 61.300 0.017 0.000 1.365 169 I CB 0.112 38.122 38.000 0.016 0.000 1.077 169 I HN 0.612 nan 8.210 nan 0.000 0.439 170 A N 0.540 123.365 122.820 0.008 0.000 2.608 170 A HA 0.729 5.049 4.320 0.000 0.000 0.292 170 A C -1.530 176.056 177.584 0.003 0.000 1.066 170 A CA -0.444 51.598 52.037 0.008 0.000 0.676 170 A CB 1.933 20.945 19.000 0.021 0.000 1.277 170 A HN 0.059 nan 8.150 nan 0.000 0.413 171 V N 1.102 121.019 119.914 0.004 0.000 2.709 171 V HA 0.868 4.989 4.120 0.000 0.000 0.308 171 V C -0.764 175.362 176.094 0.053 0.000 1.062 171 V CA 0.069 62.377 62.300 0.015 0.000 0.901 171 V CB 1.748 33.538 31.823 -0.055 0.000 1.003 171 V HN 1.447 nan 8.190 nan 0.000 0.425 172 E N 5.401 125.659 120.200 0.096 0.000 2.233 172 E HA 0.525 4.875 4.350 0.000 0.000 0.223 172 E C -0.555 176.125 176.600 0.132 0.000 1.048 172 E CA -0.610 55.861 56.400 0.118 0.000 0.883 172 E CB 1.066 30.834 29.700 0.114 0.000 1.925 172 E HN 0.410 nan 8.360 nan 0.000 0.460 173 M N -0.557 119.114 119.600 0.118 0.000 2.340 173 M HA 0.376 4.856 4.480 0.000 0.000 0.345 173 M C -0.189 176.152 176.300 0.068 0.000 1.008 173 M CA 0.257 55.617 55.300 0.100 0.000 0.987 173 M CB 0.725 33.392 32.600 0.111 0.000 1.598 173 M HN 0.470 nan 8.290 nan 0.000 0.569 174 E N 0.034 120.266 120.200 0.053 0.000 2.550 174 E HA 0.314 4.664 4.350 0.000 0.000 0.206 174 E C 1.818 178.404 176.600 -0.023 0.000 0.845 174 E CA 0.632 57.045 56.400 0.021 0.000 1.461 174 E CB 0.009 29.724 29.700 0.025 0.000 1.452 174 E HN 0.275 nan 8.360 nan 0.000 0.780 175 A N 0.841 123.649 122.820 -0.020 0.000 1.881 175 A HA -0.290 4.030 4.320 0.000 0.000 0.219 175 A C 2.238 179.703 177.584 -0.199 0.000 1.215 175 A CA 2.654 54.649 52.037 -0.069 0.000 0.648 175 A CB -1.379 17.618 19.000 -0.004 0.000 0.832 175 A HN 0.274 nan 8.150 nan 0.000 0.455 176 T N 0.034 114.465 114.554 -0.206 0.000 2.881 176 T HA 0.061 4.411 4.350 0.000 0.000 0.270 176 T C 2.064 176.506 174.700 -0.430 0.000 1.068 176 T CA 1.408 63.260 62.100 -0.414 0.000 1.131 176 T CB -0.370 68.109 68.868 -0.648 0.000 0.871 176 T HN 0.647 nan 8.240 nan 0.000 0.479 177 A N 1.018 123.750 122.820 -0.147 0.000 1.929 177 A HA 0.097 4.417 4.320 0.000 0.000 0.216 177 A C 2.244 179.703 177.584 -0.208 0.000 1.176 177 A CA 0.831 52.829 52.037 -0.066 0.000 0.628 177 A CB -0.578 18.423 19.000 0.001 0.000 0.816 177 A HN 0.500 nan 8.150 nan 0.000 0.444 178 I N -0.277 120.152 120.570 -0.236 0.000 2.252 178 I HA -0.237 3.933 4.170 0.000 0.000 0.245 178 I C 2.945 178.790 176.117 -0.453 0.000 1.102 178 I CA 1.011 62.158 61.300 -0.254 0.000 1.385 178 I CB -0.277 37.609 38.000 -0.190 0.000 1.064 178 I HN 0.342 nan 8.210 nan 0.000 0.414 179 A N -0.226 122.125 122.820 -0.781 0.000 1.933 179 A HA -0.290 4.030 4.320 0.000 0.000 0.218 179 A C 2.191 179.215 177.584 -0.933 0.000 1.175 179 A CA 1.873 53.145 52.037 -1.275 0.000 0.628 179 A CB -1.112 16.989 19.000 -1.497 0.000 0.814 179 A HN 0.565 nan 8.150 nan 0.000 0.444 180 H N -0.899 117.455 119.070 -1.193 0.000 2.321 180 H HA -0.093 4.463 4.556 0.000 0.000 0.300 180 H C 1.970 177.064 175.328 -0.390 0.000 1.087 180 H CA 1.534 56.872 56.048 -1.184 0.000 1.319 180 H CB 0.079 29.389 29.762 -0.754 0.000 1.379 180 H HN 0.188 nan 8.280 nan 0.000 0.501 181 V N 0.067 119.923 119.914 -0.096 0.000 2.295 181 V HA -0.340 3.780 4.120 0.000 0.000 0.246 181 V C 2.818 179.014 176.094 0.170 0.000 1.049 181 V CA 1.700 64.031 62.300 0.052 0.000 1.024 181 V CB -0.589 31.255 31.823 0.034 0.000 0.648 181 V HN 0.695 nan 8.190 nan 0.000 0.447 182 C N -0.560 118.772 119.300 0.053 0.000 2.413 182 C HA -0.198 4.262 4.460 0.000 0.000 0.276 182 C C 2.743 177.847 174.990 0.190 0.000 1.248 182 C CA 1.512 60.612 59.018 0.136 0.000 1.742 182 C CB -1.254 26.536 27.740 0.084 0.000 2.017 182 C HN 0.806 nan 8.230 nan 0.000 0.481 183 H N 1.450 120.556 119.070 0.061 0.000 2.319 183 H HA -0.102 4.454 4.556 0.000 0.000 0.299 183 H C 1.820 177.203 175.328 0.093 0.000 1.092 183 H CA 2.192 58.323 56.048 0.138 0.000 1.302 183 H CB -0.279 29.620 29.762 0.228 0.000 1.373 183 H HN 0.366 nan 8.280 nan 0.000 0.497 184 N N -0.644 118.118 118.700 0.103 0.000 2.453 184 N HA -0.085 4.655 4.740 0.000 0.000 0.183 184 N C 0.340 175.647 175.510 -0.339 0.000 1.041 184 N CA 0.868 53.845 53.050 -0.122 0.000 0.900 184 N CB -0.043 38.353 38.487 -0.151 0.000 0.961 184 N HN 0.371 nan 8.380 nan 0.000 0.443 185 F N -0.123 119.826 119.950 -0.001 0.000 2.682 185 F HA 0.307 4.834 4.527 0.000 0.000 0.308 185 F C 0.716 176.504 175.800 -0.019 0.000 1.093 185 F CA -0.400 57.594 58.000 -0.010 0.000 1.244 185 F CB -0.027 38.972 39.000 -0.002 0.000 1.052 185 F HN -0.091 nan 8.300 nan 0.000 0.573 186 N N 1.417 120.171 118.700 0.091 0.000 2.738 186 N HA -0.168 4.572 4.740 0.000 0.000 0.249 186 N C -1.075 174.493 175.510 0.098 0.000 1.047 186 N CA 0.291 53.371 53.050 0.049 0.000 0.707 186 N CB -0.911 37.587 38.487 0.018 0.000 0.937 186 N HN -0.022 nan 8.380 nan 0.000 0.545 187 V N 1.617 121.616 119.914 0.142 0.000 2.417 187 V HA 0.417 4.537 4.120 0.000 0.000 0.291 187 V C -1.869 174.325 176.094 0.167 0.000 1.024 187 V CA -1.278 61.099 62.300 0.128 0.000 0.861 187 V CB 1.869 33.762 31.823 0.116 0.000 0.985 187 V HN 0.045 nan 8.190 nan 0.000 0.436 188 P HA 0.285 nan 4.420 nan 0.000 0.268 188 P C -0.970 176.423 177.300 0.155 0.000 1.205 188 P CA 0.160 63.319 63.100 0.097 0.000 0.771 188 P CB 0.254 31.968 31.700 0.023 0.000 0.858 189 F N 1.860 121.828 119.950 0.030 0.000 2.643 189 F HA 0.841 5.368 4.527 0.000 0.000 0.314 189 F C -1.824 173.987 175.800 0.019 0.000 1.096 189 F CA -1.359 56.653 58.000 0.020 0.000 0.953 189 F CB 1.264 40.275 39.000 0.019 0.000 1.345 189 F HN 0.232 nan 8.300 nan 0.000 0.468 190 V N 2.261 122.161 119.914 -0.023 0.000 3.000 190 V HA 0.649 4.769 4.120 0.000 0.000 0.300 190 V C -1.847 174.338 176.094 0.151 0.000 1.251 190 V CA -0.685 61.542 62.300 -0.122 0.000 0.972 190 V CB 2.356 34.107 31.823 -0.121 0.000 1.065 190 V HN 0.904 nan 8.190 nan 0.000 0.431 191 V N 6.244 126.251 119.914 0.154 0.000 2.394 191 V HA 0.584 4.704 4.120 0.000 0.000 0.282 191 V C -0.373 175.765 176.094 0.073 0.000 1.031 191 V CA -0.408 61.980 62.300 0.147 0.000 0.881 191 V CB 1.610 33.532 31.823 0.165 0.000 0.982 191 V HN 0.641 nan 8.190 nan 0.000 0.451 192 V N 6.297 126.247 119.914 0.060 0.000 2.380 192 V HA 0.488 4.608 4.120 0.000 0.000 0.272 192 V C 0.039 176.157 176.094 0.039 0.000 1.011 192 V CA -0.569 61.753 62.300 0.038 0.000 0.826 192 V CB 0.934 32.772 31.823 0.025 0.000 1.040 192 V HN 0.857 nan 8.190 nan 0.000 0.441 193 R N 1.911 122.435 120.500 0.040 0.000 2.923 193 R HA 0.948 5.288 4.340 0.000 0.000 0.252 193 R C -0.340 175.978 176.300 0.030 0.000 1.130 193 R CA -0.522 55.603 56.100 0.041 0.000 1.043 193 R CB 2.156 32.490 30.300 0.055 0.000 1.205 193 R HN 0.680 nan 8.270 nan 0.000 0.495 194 A N 1.087 123.924 122.820 0.028 0.000 2.380 194 A HA 0.551 4.871 4.320 0.000 0.000 0.315 194 A C -0.774 176.823 177.584 0.021 0.000 1.101 194 A CA -0.746 51.300 52.037 0.016 0.000 0.771 194 A CB 0.930 19.934 19.000 0.007 0.000 1.287 194 A HN 0.423 nan 8.150 nan 0.000 0.436 195 I N 2.301 122.876 120.570 0.008 0.000 2.416 195 I HA 0.174 4.345 4.170 0.000 0.000 0.288 195 I C 1.218 177.340 176.117 0.008 0.000 1.051 195 I CA 0.527 61.833 61.300 0.010 0.000 1.375 195 I CB 0.789 38.779 38.000 -0.016 0.000 1.407 195 I HN 0.772 nan 8.210 nan 0.000 0.516 196 S N 4.054 119.790 115.700 0.060 0.000 2.666 196 S HA 0.244 4.714 4.470 0.000 0.000 0.239 196 S C 0.093 174.806 174.600 0.189 0.000 1.031 196 S CA -0.361 57.899 58.200 0.100 0.000 1.015 196 S CB -0.084 63.126 63.200 0.018 0.000 0.981 196 S HN 0.839 nan 8.310 nan 0.000 0.547 197 N N -0.751 118.037 118.700 0.146 0.000 3.501 197 N HA 0.277 5.017 4.740 0.000 0.000 0.235 197 N C -0.712 174.842 175.510 0.073 0.000 1.442 197 N CA -0.479 52.665 53.050 0.157 0.000 0.872 197 N CB 1.048 39.699 38.487 0.273 0.000 1.414 197 N HN 0.276 nan 8.380 nan 0.000 0.485 198 V N -3.712 116.232 119.914 0.050 0.000 2.940 198 V HA 0.770 4.890 4.120 0.000 0.000 0.366 198 V C 1.134 177.220 176.094 -0.014 0.000 1.353 198 V CA 0.070 62.376 62.300 0.011 0.000 1.232 198 V CB -0.574 31.252 31.823 0.005 0.000 1.278 198 V HN 1.501 nan 8.190 nan 0.000 0.546 199 A N 0.858 123.653 122.820 -0.043 0.000 2.790 199 A HA -0.256 4.065 4.320 0.000 0.000 0.277 199 A C 0.593 178.122 177.584 -0.092 0.000 1.435 199 A CA 1.751 53.710 52.037 -0.131 0.000 0.877 199 A CB -2.282 16.634 19.000 -0.139 0.000 1.007 199 A HN 1.114 nan 8.150 nan 0.000 0.613 200 D N -1.619 118.765 120.400 -0.027 0.000 2.567 200 D HA 0.344 4.985 4.640 0.000 0.000 0.275 200 D C 1.415 177.731 176.300 0.026 0.000 1.195 200 D CA 0.014 54.012 54.000 -0.003 0.000 1.087 200 D CB -0.474 40.335 40.800 0.016 0.000 1.165 200 D HN 0.533 nan 8.370 nan 0.000 0.609 201 Q N -1.518 118.306 119.800 0.040 0.000 2.439 201 Q HA -0.144 4.196 4.340 0.000 0.000 0.211 201 Q C 0.922 176.983 176.000 0.102 0.000 0.978 201 Q CA 1.091 56.931 55.803 0.063 0.000 0.897 201 Q CB -0.260 28.507 28.738 0.048 0.000 0.956 201 Q HN 0.307 nan 8.270 nan 0.000 0.483 202 Q N 0.733 120.598 119.800 0.109 0.000 2.319 202 Q HA 0.063 4.403 4.340 0.000 0.000 0.202 202 Q C 1.924 178.048 176.000 0.207 0.000 0.896 202 Q CA 0.817 56.708 55.803 0.146 0.000 0.942 202 Q CB 0.749 29.561 28.738 0.124 0.000 1.083 202 Q HN 0.580 nan 8.270 nan 0.000 0.510 203 S N 0.077 115.903 115.700 0.209 0.000 2.374 203 S HA -0.254 4.216 4.470 0.000 0.000 0.227 203 S C 1.856 176.765 174.600 0.515 0.000 1.037 203 S CA 1.460 59.831 58.200 0.286 0.000 1.024 203 S CB -0.538 62.708 63.200 0.078 0.000 0.861 203 S HN 0.503 nan 8.310 nan 0.000 0.456 204 H N 1.802 121.121 119.070 0.416 0.000 2.326 204 H HA 0.088 4.644 4.556 0.000 0.000 0.301 204 H C 2.132 177.592 175.328 0.220 0.000 1.081 204 H CA 1.682 57.891 56.048 0.268 0.000 1.334 204 H CB -0.375 29.454 29.762 0.111 0.000 1.385 204 H HN 0.420 nan 8.280 nan 0.000 0.504 205 L N -0.013 121.386 121.223 0.293 0.000 2.012 205 L HA -0.204 4.136 4.340 0.000 0.000 0.210 205 L C 3.044 179.994 176.870 0.133 0.000 1.073 205 L CA 1.596 56.543 54.840 0.177 0.000 0.748 205 L CB -0.587 41.574 42.059 0.171 0.000 0.891 205 L HN 0.238 nan 8.230 nan 0.000 0.431 206 S N -0.546 115.297 115.700 0.237 0.000 2.368 206 S HA -0.218 4.252 4.470 0.000 0.000 0.224 206 S C 1.987 176.789 174.600 0.337 0.000 1.029 206 S CA 1.125 59.531 58.200 0.343 0.000 0.988 206 S CB -0.378 63.047 63.200 0.374 0.000 0.838 206 S HN 0.378 nan 8.310 nan 0.000 0.462 207 F N 2.482 122.527 119.950 0.160 0.000 2.069 207 F HA -0.159 4.368 4.527 0.000 0.000 0.298 207 F C 2.004 177.785 175.800 -0.031 0.000 1.113 207 F CA 2.287 60.352 58.000 0.109 0.000 1.214 207 F CB -0.519 38.556 39.000 0.126 0.000 0.978 207 F HN 0.218 nan 8.300 nan 0.000 0.474 208 D N 0.087 120.549 120.400 0.103 0.000 2.149 208 D HA -0.222 4.418 4.640 0.000 0.000 0.198 208 D C 2.131 178.324 176.300 -0.177 0.000 0.990 208 D CA 1.620 55.581 54.000 -0.066 0.000 0.839 208 D CB -0.484 40.243 40.800 -0.122 0.000 0.948 208 D HN 0.560 nan 8.370 nan 0.000 0.460 209 E N -0.842 119.211 120.200 -0.245 0.000 2.112 209 E HA -0.079 4.271 4.350 0.000 0.000 0.190 209 E C 0.841 177.019 176.600 -0.702 0.000 0.979 209 E CA 0.536 56.614 56.400 -0.537 0.000 0.814 209 E CB 0.068 29.289 29.700 -0.800 0.000 0.762 209 E HN 0.248 nan 8.360 nan 0.000 0.460 210 F N -0.036 119.864 119.950 -0.084 0.000 2.654 210 F HA 0.146 4.673 4.527 0.000 0.000 0.303 210 F C 1.267 176.959 175.800 -0.179 0.000 1.099 210 F CA -0.566 57.374 58.000 -0.099 0.000 1.270 210 F CB 0.560 39.530 39.000 -0.051 0.000 1.024 210 F HN 0.071 nan 8.300 nan 0.000 0.548 211 L N 1.165 122.269 121.223 -0.199 0.000 2.093 211 L HA -0.026 4.314 4.340 0.000 0.000 0.208 211 L C 2.385 179.159 176.870 -0.160 0.000 1.085 211 L CA 1.940 56.580 54.840 -0.334 0.000 0.755 211 L CB -0.827 40.871 42.059 -0.603 0.000 0.904 211 L HN 0.112 nan 8.230 nan 0.000 0.435 212 A N -1.112 121.641 122.820 -0.112 0.000 1.877 212 A HA -0.193 4.127 4.320 0.000 0.000 0.216 212 A C 2.423 179.994 177.584 -0.021 0.000 1.186 212 A CA 1.968 53.967 52.037 -0.063 0.000 0.620 212 A CB -1.329 17.637 19.000 -0.057 0.000 0.822 212 A HN 0.330 nan 8.150 nan 0.000 0.443 213 V N -0.326 119.601 119.914 0.021 0.000 2.515 213 V HA -0.112 4.008 4.120 0.000 0.000 0.250 213 V C 2.692 178.799 176.094 0.022 0.000 1.058 213 V CA 2.131 64.459 62.300 0.046 0.000 1.064 213 V CB -0.640 31.253 31.823 0.118 0.000 0.675 213 V HN 0.600 nan 8.190 nan 0.000 0.461 214 A N -0.095 122.731 122.820 0.010 0.000 1.873 214 A HA 0.013 4.333 4.320 0.000 0.000 0.215 214 A C 2.457 180.034 177.584 -0.011 0.000 1.186 214 A CA 1.902 53.936 52.037 -0.005 0.000 0.616 214 A CB -1.047 17.941 19.000 -0.020 0.000 0.823 214 A HN 0.787 nan 8.150 nan 0.000 0.442 215 A N -0.102 122.703 122.820 -0.026 0.000 1.908 215 A HA -0.216 4.104 4.320 0.000 0.000 0.218 215 A C 2.147 179.725 177.584 -0.009 0.000 1.181 215 A CA 2.150 54.176 52.037 -0.019 0.000 0.627 215 A CB -0.504 18.477 19.000 -0.032 0.000 0.818 215 A HN 0.568 nan 8.150 nan 0.000 0.445 216 K N -1.040 119.355 120.400 -0.008 0.000 2.002 216 K HA -0.207 4.113 4.320 0.000 0.000 0.209 216 K C 2.270 178.870 176.600 -0.001 0.000 1.048 216 K CA 1.619 57.904 56.287 -0.004 0.000 0.930 216 K CB -0.192 32.307 32.500 -0.001 0.000 0.714 216 K HN 0.412 nan 8.250 nan 0.000 0.438 217 Q N 0.385 120.185 119.800 0.001 0.000 2.084 217 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 217 Q C 2.276 178.278 176.000 0.003 0.000 0.978 217 Q CA 1.952 57.756 55.803 0.001 0.000 0.844 217 Q CB -0.359 28.379 28.738 -0.001 0.000 0.898 217 Q HN 0.489 nan 8.270 nan 0.000 0.426 218 S N 0.112 115.815 115.700 0.006 0.000 2.368 218 S HA -0.076 4.395 4.470 0.000 0.000 0.224 218 S C 2.237 176.843 174.600 0.011 0.000 1.029 218 S CA 1.298 59.504 58.200 0.011 0.000 0.988 218 S CB -0.357 62.853 63.200 0.017 0.000 0.838 218 S HN 0.165 nan 8.310 nan 0.000 0.462 219 S N 2.157 117.862 115.700 0.008 0.000 2.370 219 S HA -0.005 4.465 4.470 0.000 0.000 0.226 219 S C 1.759 176.362 174.600 0.005 0.000 1.033 219 S CA 1.265 59.469 58.200 0.007 0.000 1.011 219 S CB -0.673 62.528 63.200 0.001 0.000 0.852 219 S HN 0.471 nan 8.310 nan 0.000 0.457 220 L N 1.224 122.449 121.223 0.003 0.000 2.046 220 L HA -0.017 4.323 4.340 0.000 0.000 0.208 220 L C 2.158 179.030 176.870 0.004 0.000 1.077 220 L CA 1.710 56.551 54.840 0.003 0.000 0.747 220 L CB -0.478 41.582 42.059 0.001 0.000 0.896 220 L HN 0.212 nan 8.230 nan 0.000 0.432 221 M N -1.343 118.260 119.600 0.004 0.000 2.175 221 M HA -0.131 4.349 4.480 0.000 0.000 0.264 221 M C 2.247 178.550 176.300 0.005 0.000 1.063 221 M CA 1.378 56.681 55.300 0.004 0.000 1.119 221 M CB -0.812 31.791 32.600 0.005 0.000 1.377 221 M HN 0.191 nan 8.290 nan 0.000 0.415 222 V N -0.048 119.871 119.914 0.008 0.000 2.358 222 V HA -0.234 3.886 4.120 0.000 0.000 0.246 222 V C 2.102 178.200 176.094 0.006 0.000 1.047 222 V CA 1.562 63.868 62.300 0.010 0.000 1.035 222 V CB -0.685 31.148 31.823 0.016 0.000 0.658 222 V HN 0.458 nan 8.190 nan 0.000 0.452 223 E N 0.081 120.285 120.200 0.007 0.000 2.051 223 E HA -0.223 4.127 4.350 0.000 0.000 0.192 223 E C 2.427 179.030 176.600 0.005 0.000 0.991 223 E CA 1.668 58.072 56.400 0.006 0.000 0.799 223 E CB -0.289 29.414 29.700 0.006 0.000 0.748 223 E HN 0.538 nan 8.360 nan 0.000 0.449 224 S N 0.380 116.083 115.700 0.004 0.000 2.368 224 S HA -0.137 4.333 4.470 0.000 0.000 0.224 224 S C 1.974 176.573 174.600 -0.001 0.000 1.029 224 S CA 0.744 58.947 58.200 0.003 0.000 0.988 224 S CB -0.137 63.065 63.200 0.002 0.000 0.838 224 S HN 0.186 nan 8.310 nan 0.000 0.462 225 L N 1.829 123.049 121.223 -0.004 0.000 2.046 225 L HA 0.063 4.403 4.340 0.000 0.000 0.208 225 L C 2.383 179.240 176.870 -0.021 0.000 1.077 225 L CA 1.618 56.451 54.840 -0.012 0.000 0.747 225 L CB -0.982 41.071 42.059 -0.009 0.000 0.896 225 L HN 0.239 nan 8.230 nan 0.000 0.432 226 V N -0.406 119.497 119.914 -0.018 0.000 2.332 226 V HA -0.317 3.803 4.120 0.000 0.000 0.248 226 V C 2.622 178.688 176.094 -0.046 0.000 1.055 226 V CA 1.861 64.142 62.300 -0.032 0.000 1.038 226 V CB -0.603 31.210 31.823 -0.017 0.000 0.651 226 V HN 0.581 nan 8.190 nan 0.000 0.450 227 Q N 0.699 120.490 119.800 -0.016 0.000 2.079 227 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 227 Q C 2.211 178.206 176.000 -0.007 0.000 0.974 227 Q CA 2.176 57.985 55.803 0.010 0.000 0.840 227 Q CB -0.388 28.371 28.738 0.034 0.000 0.898 227 Q HN 0.614 nan 8.270 nan 0.000 0.430 228 K N -0.496 119.895 120.400 -0.015 0.000 2.025 228 K HA -0.080 4.240 4.320 0.000 0.000 0.207 228 K C 2.006 178.574 176.600 -0.053 0.000 1.049 228 K CA 1.233 57.509 56.287 -0.018 0.000 0.933 228 K CB -0.208 32.283 32.500 -0.014 0.000 0.714 228 K HN 0.293 nan 8.250 nan 0.000 0.438 229 L N 0.281 121.461 121.223 -0.071 0.000 2.131 229 L HA -0.148 4.192 4.340 0.000 0.000 0.210 229 L C 2.453 179.224 176.870 -0.165 0.000 1.092 229 L CA 1.203 55.987 54.840 -0.094 0.000 0.759 229 L CB -0.355 41.657 42.059 -0.080 0.000 0.903 229 L HN 0.322 nan 8.230 nan 0.000 0.435 230 A N -1.851 120.815 122.820 -0.256 0.000 2.030 230 A HA -0.062 4.258 4.320 0.000 0.000 0.215 230 A C 1.697 178.813 177.584 -0.781 0.000 1.164 230 A CA 0.776 52.491 52.037 -0.536 0.000 0.697 230 A CB -0.149 18.453 19.000 -0.664 0.000 0.827 230 A HN 0.444 nan 8.150 nan 0.000 0.457 231 H N -1.860 117.140 119.070 -0.117 0.000 3.535 231 H HA 0.363 4.919 4.556 0.000 0.000 0.260 231 H C 0.964 176.258 175.328 -0.055 0.000 1.173 231 H CA 0.507 56.491 56.048 -0.106 0.000 1.168 231 H CB 0.658 30.359 29.762 -0.101 0.000 1.568 231 H HN 0.650 nan 8.280 nan 0.000 0.602 232 G N 0.000 108.817 108.800 0.029 0.000 5.446 232 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 232 G CA 0.000 45.112 45.100 0.020 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925