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 3gvz_1_A DATA FIRST_RESID 26 DATA SEQUENCE CTLWGAAGTA SXEGSLLAKN RDWKPDHAQS LRLLHPEHGY AYLGLYADNG DATA SEQUENCE SEPGIKAGVN QKGLAVVAAE ASSLPRALRX XXXXXGVLTR LLRDYGSLDE DATA SEQUENCE VASAADKLFA QARPVFLLLA DAGGLXQVEI GQHGRYRLIR QQSGTLAHTN DATA SEQUENCE HYADTSLLDG AQTIGPSSQA RLERIRFLLD QHPAHTLSEF ERLSRDRHDG DATA SEQUENCE PDNSLWRSGR EHTLAGWRIA LPAGAPPRLQ LTLANPGRAE RDGDYALDSA DATA SEQUENCE FWAQPARTLL PK 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 26 C HA 0.000 nan 4.460 nan 0.000 0.325 26 C C 0.000 175.065 174.990 0.125 0.000 1.270 26 C CA 0.000 59.092 59.018 0.122 0.000 1.963 26 C CB 0.000 27.822 27.740 0.137 0.000 2.134 27 T N 3.430 118.085 114.554 0.168 0.000 2.792 27 T HA 0.726 5.121 4.350 0.076 0.000 0.280 27 T C -0.576 174.348 174.700 0.373 0.000 0.990 27 T CA -0.402 61.825 62.100 0.213 0.000 0.960 27 T CB 0.647 69.612 68.868 0.161 0.000 0.939 27 T HN 0.495 nan 8.240 nan 0.000 0.439 28 L N 3.716 125.135 121.223 0.327 0.000 2.346 28 L HA 0.913 5.298 4.340 0.076 0.000 0.274 28 L C -0.859 176.280 176.870 0.448 0.000 1.007 28 L CA -1.073 53.947 54.840 0.299 0.000 0.818 28 L CB 1.715 43.848 42.059 0.123 0.000 1.284 28 L HN 0.897 nan 8.230 nan 0.000 0.424 29 W N 1.434 122.750 121.300 0.027 0.000 3.161 29 W HA 0.773 5.469 4.660 0.060 0.000 0.314 29 W C -1.146 175.445 176.519 0.120 0.000 1.245 29 W CA -0.738 56.611 57.345 0.007 0.000 1.191 29 W CB 1.007 30.394 29.460 -0.121 0.000 1.392 29 W HN 0.699 nan 8.180 nan 0.000 0.568 30 G N 0.441 109.395 108.800 0.256 0.000 2.601 30 G HA2 0.824 4.829 3.960 0.076 0.000 0.291 30 G HA3 0.824 4.829 3.960 0.076 0.000 0.291 30 G C -2.059 173.038 174.900 0.329 0.000 1.456 30 G CA -0.318 44.946 45.100 0.273 0.000 0.804 30 G HN 1.413 nan 8.290 nan 0.000 0.499 31 A N -0.736 122.279 122.820 0.325 0.000 2.380 31 A HA 1.081 5.447 4.320 0.076 0.000 0.315 31 A C -0.045 177.628 177.584 0.149 0.000 1.101 31 A CA 0.010 52.215 52.037 0.280 0.000 0.771 31 A CB 1.780 21.026 19.000 0.410 0.000 1.287 31 A HN 2.437 nan 8.150 nan 0.000 0.436 32 A N 0.081 122.978 122.820 0.128 0.000 2.587 32 A HA 0.942 5.307 4.320 0.076 0.000 0.293 32 A C 0.452 178.078 177.584 0.069 0.000 1.087 32 A CA 0.296 52.380 52.037 0.079 0.000 0.692 32 A CB 0.681 19.723 19.000 0.070 0.000 1.291 32 A HN 2.898 nan 8.150 nan 0.000 0.407 33 G N 0.016 108.844 108.800 0.046 0.000 2.598 33 G HA2 -0.022 3.984 3.960 0.076 0.000 0.244 33 G HA3 -0.022 3.984 3.960 0.076 0.000 0.244 33 G C 0.949 175.867 174.900 0.031 0.000 1.302 33 G CA 0.733 45.855 45.100 0.036 0.000 0.903 33 G HN 2.395 nan 8.290 nan 0.000 0.575 34 T N -1.700 112.868 114.554 0.024 0.000 3.093 34 T HA 0.239 4.635 4.350 0.076 0.000 0.270 34 T C 2.035 176.741 174.700 0.010 0.000 1.170 34 T CA 1.870 63.977 62.100 0.012 0.000 1.072 34 T CB -0.262 68.610 68.868 0.008 0.000 0.863 34 T HN 2.035 nan 8.240 nan 0.000 0.562 35 A N -0.059 122.784 122.820 0.037 0.000 2.251 35 A HA 0.530 4.895 4.320 0.076 0.000 0.209 35 A C 1.323 178.951 177.584 0.074 0.000 1.187 35 A CA 0.142 52.214 52.037 0.058 0.000 0.823 35 A CB -0.051 19.035 19.000 0.143 0.000 0.846 35 A HN 0.536 nan 8.150 nan 0.000 0.486 39 G N 1.209 109.986 108.800 -0.039 0.000 2.660 39 G HA2 -0.228 3.777 3.960 0.076 0.000 0.247 39 G HA3 -0.228 3.777 3.960 0.076 0.000 0.247 39 G C -0.171 174.710 174.900 -0.032 0.000 1.328 39 G CA -0.479 44.605 45.100 -0.027 0.000 0.884 39 G HN 0.105 nan 8.290 nan 0.000 0.531 40 S N 0.031 115.724 115.700 -0.012 0.000 2.546 40 S HA 0.356 4.871 4.470 0.076 0.000 0.290 40 S C 0.661 175.241 174.600 -0.033 0.000 1.262 40 S CA 0.198 58.397 58.200 -0.001 0.000 1.083 40 S CB -0.079 63.133 63.200 0.019 0.000 0.859 40 S HN 0.590 nan 8.310 nan 0.000 0.495 41 L N 4.097 125.289 121.223 -0.051 0.000 2.307 41 L HA 0.619 5.005 4.340 0.076 0.000 0.284 41 L C -0.632 176.232 176.870 -0.011 0.000 1.023 41 L CA -0.840 53.922 54.840 -0.129 0.000 0.810 41 L CB 1.419 43.226 42.059 -0.420 0.000 1.231 41 L HN 0.418 nan 8.230 nan 0.000 0.423 42 L N 3.554 124.776 121.223 -0.002 0.000 2.406 42 L HA 0.849 5.234 4.340 0.076 0.000 0.272 42 L C -0.696 176.178 176.870 0.007 0.000 0.980 42 L CA -0.134 54.726 54.840 0.034 0.000 0.831 42 L CB 1.594 43.716 42.059 0.105 0.000 1.253 42 L HN 0.660 nan 8.230 nan 0.000 0.406 43 A N 4.463 127.131 122.820 -0.252 0.000 2.413 43 A HA 0.918 5.283 4.320 0.076 0.000 0.307 43 A C -1.244 176.067 177.584 -0.455 0.000 1.087 43 A CA -0.652 51.084 52.037 -0.502 0.000 0.750 43 A CB 1.733 19.884 19.000 -1.416 0.000 1.296 43 A HN 0.504 nan 8.150 nan 0.000 0.423 44 K N 1.473 121.777 120.400 -0.160 0.000 2.565 44 K HA 0.295 4.661 4.320 0.076 0.000 0.251 44 K C -1.980 174.733 176.600 0.188 0.000 0.956 44 K CA -0.415 55.885 56.287 0.022 0.000 0.809 44 K CB 1.614 34.086 32.500 -0.047 0.000 1.267 44 K HN 0.698 nan 8.250 nan 0.000 0.438 45 N N 2.486 121.354 118.700 0.280 0.000 2.501 45 N HA 0.240 5.026 4.740 0.076 0.000 0.245 45 N C -0.850 174.744 175.510 0.140 0.000 0.974 45 N CA -0.410 52.793 53.050 0.255 0.000 0.941 45 N CB 1.034 39.715 38.487 0.324 0.000 1.122 45 N HN 0.366 nan 8.380 nan 0.000 0.507 46 R N 2.115 122.676 120.500 0.101 0.000 2.242 46 R HA 0.172 4.557 4.340 0.076 0.000 0.334 46 R C -1.093 175.250 176.300 0.073 0.000 1.071 46 R CA -0.221 55.934 56.100 0.092 0.000 0.922 46 R CB 0.112 30.463 30.300 0.086 0.000 1.023 46 R HN 0.385 nan 8.270 nan 0.000 0.458 47 D N 4.403 124.874 120.400 0.118 0.000 2.256 47 D HA 0.363 5.049 4.640 0.076 0.000 0.246 47 D C -0.740 175.721 176.300 0.269 0.000 1.042 47 D CA -0.079 53.984 54.000 0.105 0.000 0.841 47 D CB 1.305 42.131 40.800 0.044 0.000 1.223 47 D HN 0.460 nan 8.370 nan 0.000 0.470 48 W N 1.445 122.746 121.300 0.001 0.000 3.064 48 W HA 0.121 4.826 4.660 0.074 0.000 0.328 48 W C -1.190 175.317 176.519 -0.019 0.000 1.210 48 W CA -0.592 56.773 57.345 0.033 0.000 1.178 48 W CB 1.207 30.750 29.460 0.138 0.000 1.416 48 W HN 0.205 nan 8.180 nan 0.000 0.568 49 K N 5.066 125.425 120.400 -0.070 0.000 2.453 49 K HA 0.028 4.394 4.320 0.076 0.000 0.280 49 K C -1.697 174.985 176.600 0.138 0.000 1.045 49 K CA -0.562 55.712 56.287 -0.022 0.000 1.059 49 K CB 0.735 33.201 32.500 -0.057 0.000 0.901 49 K HN -0.063 nan 8.250 nan 0.000 0.475 50 P HA -0.026 nan 4.420 nan 0.000 0.238 50 P C -1.086 176.173 177.300 -0.068 0.000 1.679 50 P CA 0.131 63.140 63.100 -0.151 0.000 1.080 50 P CB -0.146 31.362 31.700 -0.321 0.000 1.961 51 D N -0.142 120.274 120.400 0.027 0.000 2.563 51 D HA 0.041 4.726 4.640 0.076 0.000 0.237 51 D C 0.548 176.935 176.300 0.146 0.000 1.282 51 D CA -0.310 53.748 54.000 0.097 0.000 0.816 51 D CB -0.251 40.651 40.800 0.170 0.000 1.066 51 D HN 0.407 nan 8.370 nan 0.000 0.501 52 H N -2.118 116.976 119.070 0.040 0.000 2.933 52 H HA 0.769 5.370 4.556 0.075 0.000 0.310 52 H C -1.707 173.624 175.328 0.006 0.000 1.351 52 H CA -1.201 54.849 56.048 0.004 0.000 1.137 52 H CB 1.016 30.747 29.762 -0.052 0.000 1.853 52 H HN 0.005 nan 8.280 nan 0.000 0.539 53 A N 1.099 124.016 122.820 0.162 0.000 2.350 53 A HA 0.547 4.912 4.320 0.076 0.000 0.324 53 A C -0.724 176.966 177.584 0.177 0.000 1.118 53 A CA -0.733 51.365 52.037 0.101 0.000 0.783 53 A CB 1.631 20.676 19.000 0.076 0.000 1.236 53 A HN 0.654 nan 8.150 nan 0.000 0.457 54 Q N 0.342 120.224 119.800 0.136 0.000 2.359 54 Q HA 0.788 5.173 4.340 0.076 0.000 0.275 54 Q C -0.567 175.516 176.000 0.137 0.000 1.082 54 Q CA -0.828 55.066 55.803 0.152 0.000 0.849 54 Q CB 2.144 30.969 28.738 0.146 0.000 1.377 54 Q HN 0.932 nan 8.270 nan 0.000 0.452 55 S N -0.023 115.777 115.700 0.167 0.000 2.537 55 S HA 0.520 5.036 4.470 0.076 0.000 0.271 55 S C -1.776 172.950 174.600 0.210 0.000 1.148 55 S CA -0.937 57.356 58.200 0.156 0.000 0.868 55 S CB 1.072 64.333 63.200 0.102 0.000 1.115 55 S HN 0.532 nan 8.310 nan 0.000 0.461 56 L N 2.795 124.126 121.223 0.180 0.000 2.260 56 L HA 0.642 5.028 4.340 0.076 0.000 0.289 56 L C -0.325 176.613 176.870 0.114 0.000 1.057 56 L CA 0.048 55.005 54.840 0.195 0.000 0.811 56 L CB 0.129 42.279 42.059 0.151 0.000 1.184 56 L HN 0.806 nan 8.230 nan 0.000 0.429 57 R N 4.833 125.432 120.500 0.164 0.000 2.599 57 R HA 0.632 5.017 4.340 0.076 0.000 0.295 57 R C -1.394 174.926 176.300 0.034 0.000 0.963 57 R CA -1.104 55.008 56.100 0.021 0.000 0.883 57 R CB 2.047 32.254 30.300 -0.155 0.000 1.171 57 R HN 0.539 nan 8.270 nan 0.000 0.450 58 L N 3.165 124.323 121.223 -0.108 0.000 2.295 58 L HA 0.515 4.901 4.340 0.076 0.000 0.285 58 L C -1.573 175.122 176.870 -0.291 0.000 1.035 58 L CA -0.419 54.317 54.840 -0.174 0.000 0.806 58 L CB 1.157 43.029 42.059 -0.312 0.000 1.214 58 L HN 0.488 nan 8.230 nan 0.000 0.426 59 L N 4.986 125.960 121.223 -0.415 0.000 2.381 59 L HA 0.465 4.851 4.340 0.076 0.000 0.268 59 L C -0.808 175.773 176.870 -0.482 0.000 0.997 59 L CA -0.287 54.266 54.840 -0.479 0.000 0.818 59 L CB 1.993 43.723 42.059 -0.549 0.000 1.310 59 L HN 0.570 nan 8.230 nan 0.000 0.416 60 H N 2.627 121.599 119.070 -0.163 0.000 2.572 60 H HA 0.300 4.901 4.556 0.076 0.000 0.248 60 H C -2.042 173.241 175.328 -0.076 0.000 1.397 60 H CA -1.728 54.266 56.048 -0.091 0.000 1.319 60 H CB 0.494 30.226 29.762 -0.050 0.000 1.452 60 H HN 0.417 nan 8.280 nan 0.000 0.535 61 P HA -0.074 nan 4.420 nan 0.000 0.267 61 P C 0.863 178.177 177.300 0.023 0.000 1.200 61 P CA -0.190 62.952 63.100 0.070 0.000 0.772 61 P CB 1.420 33.221 31.700 0.168 0.000 0.855 62 E N 2.253 122.454 120.200 0.001 0.000 2.085 62 E HA -0.209 4.186 4.350 0.076 0.000 0.194 62 E C -0.170 176.261 176.600 -0.281 0.000 0.994 62 E CA 1.647 57.983 56.400 -0.106 0.000 0.801 62 E CB -0.741 28.935 29.700 -0.040 0.000 0.743 62 E HN 0.661 nan 8.360 nan 0.000 0.453 63 H N -0.562 118.496 119.070 -0.019 0.000 2.860 63 H HA 0.613 5.214 4.556 0.075 0.000 0.312 63 H C 0.074 175.346 175.328 -0.094 0.000 0.995 63 H CA 0.264 56.275 56.048 -0.062 0.000 1.311 63 H CB 1.620 31.342 29.762 -0.066 0.000 1.478 63 H HN 0.449 nan 8.280 nan 0.000 0.508 64 G N 1.061 109.816 108.800 -0.075 0.000 2.357 64 G HA2 -0.069 3.937 3.960 0.076 0.000 0.289 64 G HA3 -0.069 3.937 3.960 0.076 0.000 0.289 64 G C -1.659 173.127 174.900 -0.190 0.000 1.302 64 G CA -1.180 43.782 45.100 -0.229 0.000 0.936 64 G HN 0.354 nan 8.290 nan 0.000 0.513 65 Y N 0.549 120.882 120.300 0.055 0.000 2.300 65 Y HA 0.559 5.155 4.550 0.078 0.000 0.328 65 Y C 1.235 177.192 175.900 0.094 0.000 1.270 65 Y CA 0.061 58.169 58.100 0.014 0.000 1.352 65 Y CB 1.064 39.491 38.460 -0.054 0.000 1.286 65 Y HN 0.827 nan 8.280 nan 0.000 0.536 66 A N 1.899 124.824 122.820 0.174 0.000 2.351 66 A HA 0.546 4.912 4.320 0.076 0.000 0.257 66 A C -1.260 176.382 177.584 0.098 0.000 1.087 66 A CA -0.189 51.936 52.037 0.146 0.000 0.798 66 A CB -0.188 19.031 19.000 0.365 0.000 1.033 66 A HN 0.736 nan 8.150 nan 0.000 0.488 67 Y N -1.602 118.875 120.300 0.295 0.000 2.624 67 Y HA 0.662 5.257 4.550 0.076 0.000 0.334 67 Y C -1.326 174.893 175.900 0.532 0.000 1.155 67 Y CA -1.418 56.944 58.100 0.438 0.000 1.046 67 Y CB 0.682 39.290 38.460 0.247 0.000 1.316 67 Y HN 0.534 nan 8.280 nan 0.000 0.457 68 L N 2.150 123.827 121.223 0.756 0.000 2.343 68 L HA 0.902 5.288 4.340 0.076 0.000 0.275 68 L C 0.355 177.565 176.870 0.568 0.000 1.056 68 L CA -0.687 54.444 54.840 0.485 0.000 0.804 68 L CB 1.764 44.051 42.059 0.379 0.000 1.203 68 L HN 1.035 nan 8.230 nan 0.000 0.440 69 G N 1.736 110.836 108.800 0.499 0.000 2.667 69 G HA2 0.504 4.510 3.960 0.076 0.000 0.298 69 G HA3 0.504 4.510 3.960 0.076 0.000 0.298 69 G C -1.798 173.322 174.900 0.366 0.000 1.377 69 G CA -0.470 44.877 45.100 0.412 0.000 0.964 69 G HN 0.335 nan 8.290 nan 0.000 0.493 70 L N 2.475 123.763 121.223 0.108 0.000 2.475 70 L HA 0.515 4.900 4.340 0.076 0.000 0.253 70 L C -0.736 176.141 176.870 0.011 0.000 1.137 70 L CA -1.438 53.487 54.840 0.141 0.000 1.058 70 L CB -1.322 40.761 42.059 0.041 0.000 1.382 70 L HN 0.466 nan 8.230 nan 0.000 0.416 71 Y N 1.748 122.080 120.300 0.053 0.000 2.357 71 Y HA 0.433 5.029 4.550 0.077 0.000 0.340 71 Y C 1.058 176.954 175.900 -0.007 0.000 1.260 71 Y CA 0.038 58.144 58.100 0.010 0.000 1.425 71 Y CB 0.968 39.441 38.460 0.023 0.000 1.326 71 Y HN 0.555 nan 8.280 nan 0.000 0.580 72 A N 2.110 124.976 122.820 0.077 0.000 3.056 72 A HA 0.212 4.577 4.320 0.076 0.000 0.328 72 A C 0.744 178.335 177.584 0.013 0.000 1.233 72 A CA -0.610 51.412 52.037 -0.024 0.000 0.965 72 A CB -0.488 18.332 19.000 -0.300 0.000 1.123 72 A HN 0.918 nan 8.150 nan 0.000 0.502 73 D N 1.331 121.784 120.400 0.088 0.000 2.585 73 D HA -0.273 4.412 4.640 0.076 0.000 0.190 73 D C 0.870 177.185 176.300 0.025 0.000 1.057 73 D CA 2.564 56.601 54.000 0.061 0.000 0.900 73 D CB 0.067 40.904 40.800 0.062 0.000 0.900 73 D HN 0.805 nan 8.370 nan 0.000 0.463 74 N N -1.620 117.086 118.700 0.010 0.000 3.621 74 N HA 0.449 5.234 4.740 0.076 0.000 0.345 74 N C 0.432 175.898 175.510 -0.073 0.000 1.646 74 N CA 0.059 53.104 53.050 -0.009 0.000 0.731 74 N CB 0.640 39.145 38.487 0.031 0.000 2.435 74 N HN 0.255 nan 8.380 nan 0.000 0.613 75 G N -0.727 108.060 108.800 -0.022 0.000 2.627 75 G HA2 -0.157 3.848 3.960 0.076 0.000 0.214 75 G HA3 -0.157 3.848 3.960 0.076 0.000 0.214 75 G C 0.394 175.259 174.900 -0.057 0.000 1.331 75 G CA 0.518 45.593 45.100 -0.042 0.000 0.891 75 G HN 1.224 nan 8.290 nan 0.000 0.539 76 S N -0.409 115.275 115.700 -0.027 0.000 2.406 76 S HA 0.077 4.593 4.470 0.076 0.000 0.228 76 S C 0.951 175.528 174.600 -0.038 0.000 1.020 76 S CA 2.099 60.312 58.200 0.022 0.000 0.965 76 S CB -0.229 63.059 63.200 0.146 0.000 0.798 76 S HN 0.559 nan 8.310 nan 0.000 0.488 77 E N 1.671 121.763 120.200 -0.179 0.000 3.386 77 E HA 0.312 4.707 4.350 0.076 0.000 0.236 77 E C -2.811 173.610 176.600 -0.299 0.000 1.227 77 E CA -1.714 54.560 56.400 -0.211 0.000 0.970 77 E CB 1.501 31.076 29.700 -0.209 0.000 1.343 77 E HN 0.361 nan 8.360 nan 0.000 0.397 78 P HA 0.307 nan 4.420 nan 0.000 0.272 78 P C 0.219 177.455 177.300 -0.106 0.000 1.223 78 P CA 0.079 63.088 63.100 -0.151 0.000 0.784 78 P CB 1.042 32.703 31.700 -0.066 0.000 0.923 79 G N 0.313 109.075 108.800 -0.063 0.000 2.357 79 G HA2 0.192 4.197 3.960 0.076 0.000 0.289 79 G HA3 0.192 4.197 3.960 0.076 0.000 0.289 79 G C -1.703 173.025 174.900 -0.287 0.000 1.302 79 G CA -0.896 44.155 45.100 -0.081 0.000 0.936 79 G HN 0.355 nan 8.290 nan 0.000 0.513 80 I N 1.006 121.308 120.570 -0.447 0.000 2.337 80 I HA 0.375 4.590 4.170 0.076 0.000 0.291 80 I C 1.195 177.073 176.117 -0.399 0.000 1.046 80 I CA -0.476 60.423 61.300 -0.668 0.000 1.324 80 I CB 1.297 38.925 38.000 -0.621 0.000 1.409 80 I HN 0.346 nan 8.210 nan 0.000 0.494 81 K N 4.641 124.824 120.400 -0.363 0.000 2.356 81 K HA 0.583 4.948 4.320 0.076 0.000 0.195 81 K C 0.320 176.718 176.600 -0.337 0.000 1.037 81 K CA 0.236 56.354 56.287 -0.281 0.000 1.014 81 K CB 0.372 32.745 32.500 -0.212 0.000 0.815 81 K HN 0.756 nan 8.250 nan 0.000 0.507 82 A N -0.568 121.992 122.820 -0.434 0.000 2.544 82 A HA 0.688 5.053 4.320 0.076 0.000 0.291 82 A C -0.704 176.542 177.584 -0.565 0.000 1.055 82 A CA -0.126 51.530 52.037 -0.635 0.000 0.651 82 A CB 0.994 19.327 19.000 -1.112 0.000 1.296 82 A HN 0.191 nan 8.150 nan 0.000 0.431 83 G N -1.759 106.739 108.800 -0.502 0.000 2.340 83 G HA2 0.721 4.727 3.960 0.076 0.000 0.299 83 G HA3 0.721 4.727 3.960 0.076 0.000 0.299 83 G C -1.598 173.446 174.900 0.240 0.000 1.291 83 G CA 0.328 45.424 45.100 -0.006 0.000 0.841 83 G HN 2.213 nan 8.290 nan 0.000 0.500 84 V N 0.515 120.671 119.914 0.404 0.000 2.966 84 V HA 0.597 4.762 4.120 0.076 0.000 0.288 84 V C -1.566 174.810 176.094 0.469 0.000 1.380 84 V CA -0.385 62.150 62.300 0.392 0.000 0.966 84 V CB 1.866 33.958 31.823 0.449 0.000 1.115 84 V HN 1.600 nan 8.190 nan 0.000 0.436 85 N N 3.764 122.611 118.700 0.245 0.000 2.530 85 N HA 0.379 5.165 4.740 0.076 0.000 0.283 85 N C 0.650 175.942 175.510 -0.364 0.000 1.238 85 N CA -0.079 52.972 53.050 0.003 0.000 0.971 85 N CB 0.803 39.306 38.487 0.027 0.000 1.195 85 N HN 0.732 nan 8.380 nan 0.000 0.583 86 Q N -0.764 118.403 119.800 -1.055 0.000 2.226 86 Q HA -0.061 4.324 4.340 0.076 0.000 0.204 86 Q C 0.609 176.305 176.000 -0.505 0.000 0.975 86 Q CA 1.161 56.215 55.803 -1.249 0.000 0.866 86 Q CB 0.088 28.003 28.738 -1.372 0.000 0.915 86 Q HN 0.394 nan 8.270 nan 0.000 0.440 87 K N -0.583 119.526 120.400 -0.485 0.000 2.515 87 K HA 0.000 4.366 4.320 0.076 0.000 0.196 87 K C 0.957 177.455 176.600 -0.170 0.000 1.038 87 K CA 0.904 56.963 56.287 -0.380 0.000 0.967 87 K CB 0.064 32.228 32.500 -0.560 0.000 0.780 87 K HN 0.449 nan 8.250 nan 0.000 0.483 88 G N 1.239 109.987 108.800 -0.087 0.000 2.132 88 G HA2 -0.200 3.806 3.960 0.076 0.000 0.228 88 G HA3 -0.200 3.806 3.960 0.076 0.000 0.228 88 G C -0.244 174.679 174.900 0.039 0.000 1.000 88 G CA -0.155 44.960 45.100 0.025 0.000 0.693 88 G HN 0.255 nan 8.290 nan 0.000 0.515 89 L N 0.852 122.092 121.223 0.028 0.000 2.264 89 L HA 0.817 5.202 4.340 0.076 0.000 0.289 89 L C 0.362 177.293 176.870 0.102 0.000 1.044 89 L CA 0.357 55.230 54.840 0.055 0.000 0.807 89 L CB 0.929 43.015 42.059 0.044 0.000 1.192 89 L HN 0.588 nan 8.230 nan 0.000 0.425 90 A N 5.085 127.971 122.820 0.109 0.000 2.355 90 A HA 0.771 5.136 4.320 0.076 0.000 0.324 90 A C -1.242 176.384 177.584 0.071 0.000 1.117 90 A CA -0.509 51.614 52.037 0.143 0.000 0.785 90 A CB 2.074 21.205 19.000 0.218 0.000 1.254 90 A HN 0.599 nan 8.150 nan 0.000 0.453 91 V N 1.987 121.907 119.914 0.011 0.000 3.012 91 V HA 0.769 4.934 4.120 0.076 0.000 0.307 91 V C -1.310 174.666 176.094 -0.196 0.000 1.166 91 V CA -0.215 62.045 62.300 -0.067 0.000 0.974 91 V CB 2.284 34.070 31.823 -0.062 0.000 1.040 91 V HN 1.631 nan 8.190 nan 0.000 0.428 92 V N 2.911 122.713 119.914 -0.187 0.000 2.841 92 V HA 1.062 5.227 4.120 0.076 0.000 0.310 92 V C -0.222 175.773 176.094 -0.164 0.000 1.090 92 V CA -0.246 61.901 62.300 -0.255 0.000 0.930 92 V CB 1.240 32.912 31.823 -0.251 0.000 1.014 92 V HN 1.655 nan 8.190 nan 0.000 0.425 93 A N 2.479 125.204 122.820 -0.158 0.000 2.354 93 A HA 1.069 5.434 4.320 0.076 0.000 0.321 93 A C -0.062 177.503 177.584 -0.032 0.000 1.125 93 A CA -0.346 51.630 52.037 -0.102 0.000 0.799 93 A CB 1.796 20.722 19.000 -0.122 0.000 1.293 93 A HN 2.426 nan 8.150 nan 0.000 0.452 94 A N 0.670 123.507 122.820 0.030 0.000 2.374 94 A HA 0.640 5.005 4.320 0.076 0.000 0.305 94 A C -0.346 177.298 177.584 0.100 0.000 1.053 94 A CA -0.472 51.656 52.037 0.151 0.000 0.726 94 A CB 0.778 19.953 19.000 0.290 0.000 1.229 94 A HN 0.897 nan 8.150 nan 0.000 0.431 95 E N 1.837 122.095 120.200 0.097 0.000 2.373 95 E HA 0.409 4.804 4.350 0.076 0.000 0.267 95 E C 0.207 176.744 176.600 -0.105 0.000 1.032 95 E CA -0.076 56.314 56.400 -0.015 0.000 0.889 95 E CB 0.785 30.544 29.700 0.097 0.000 0.984 95 E HN 0.726 nan 8.360 nan 0.000 0.425 96 A N 3.829 126.409 122.820 -0.400 0.000 3.094 96 A HA 0.170 4.535 4.320 0.076 0.000 0.288 96 A C 0.823 178.412 177.584 0.009 0.000 1.519 96 A CA -0.380 51.375 52.037 -0.471 0.000 1.227 96 A CB -0.039 18.473 19.000 -0.812 0.000 1.175 96 A HN 0.606 nan 8.150 nan 0.000 0.568 97 S N 0.342 116.115 115.700 0.121 0.000 2.447 97 S HA -0.135 4.380 4.470 0.076 0.000 0.233 97 S C 2.079 176.763 174.600 0.140 0.000 1.006 97 S CA 1.396 59.657 58.200 0.102 0.000 0.957 97 S CB -0.087 63.162 63.200 0.082 0.000 0.773 97 S HN 0.728 nan 8.310 nan 0.000 0.507 98 S N 1.632 117.481 115.700 0.249 0.000 2.407 98 S HA -0.100 4.415 4.470 0.076 0.000 0.235 98 S C 0.844 175.547 174.600 0.171 0.000 1.036 98 S CA 1.098 59.454 58.200 0.260 0.000 1.013 98 S CB -0.698 62.791 63.200 0.482 0.000 0.820 98 S HN 0.681 nan 8.310 nan 0.000 0.476 99 L N -1.415 119.905 121.223 0.162 0.000 2.330 99 L HA 0.700 5.085 4.340 0.076 0.000 0.271 99 L C -3.166 173.730 176.870 0.044 0.000 1.013 99 L CA -2.855 52.030 54.840 0.074 0.000 0.816 99 L CB 0.656 42.739 42.059 0.041 0.000 1.287 99 L HN -0.289 nan 8.230 nan 0.000 0.435 100 P HA 0.066 nan 4.420 nan 0.000 0.264 100 P C 0.031 177.337 177.300 0.010 0.000 1.179 100 P CA 0.111 63.218 63.100 0.011 0.000 0.763 100 P CB 0.486 32.189 31.700 0.004 0.000 0.806 101 R N 3.108 123.613 120.500 0.008 0.000 2.154 101 R HA -0.245 4.140 4.340 0.076 0.000 0.248 101 R C 2.037 178.342 176.300 0.008 0.000 1.155 101 R CA 1.805 57.910 56.100 0.009 0.000 0.979 101 R CB -1.042 29.262 30.300 0.008 0.000 0.869 101 R HN 0.522 nan 8.270 nan 0.000 0.452 102 A N 1.515 124.339 122.820 0.007 0.000 1.859 102 A HA -0.181 4.185 4.320 0.076 0.000 0.217 102 A C 2.159 179.747 177.584 0.008 0.000 1.198 102 A CA 1.541 53.583 52.037 0.008 0.000 0.629 102 A CB -0.594 18.410 19.000 0.006 0.000 0.830 102 A HN 0.237 nan 8.150 nan 0.000 0.446 103 L N -1.399 119.826 121.223 0.004 0.000 2.418 103 L HA 0.046 4.431 4.340 0.076 0.000 0.218 103 L C 1.765 178.634 176.870 -0.002 0.000 1.125 103 L CA 0.027 54.866 54.840 -0.001 0.000 0.835 103 L CB -0.267 41.782 42.059 -0.017 0.000 0.953 103 L HN 0.262 nan 8.230 nan 0.000 0.454 112 V N -0.549 119.348 119.914 -0.028 0.000 3.643 112 V HA 0.295 4.461 4.120 0.076 0.000 0.271 112 V C 1.583 177.659 176.094 -0.030 0.000 1.698 112 V CA 0.809 63.101 62.300 -0.013 0.000 1.113 112 V CB -0.042 31.795 31.823 0.025 0.000 0.930 112 V HN 0.659 nan 8.190 nan 0.000 0.395 113 L N 0.521 121.704 121.223 -0.066 0.000 2.201 113 L HA -0.082 4.303 4.340 0.076 0.000 0.212 113 L C 2.150 178.929 176.870 -0.151 0.000 1.105 113 L CA 2.443 57.219 54.840 -0.107 0.000 0.775 113 L CB 0.002 41.971 42.059 -0.151 0.000 0.913 113 L HN 0.432 nan 8.230 nan 0.000 0.440 114 T N -1.422 113.045 114.554 -0.145 0.000 2.978 114 T HA -0.043 4.352 4.350 0.076 0.000 0.262 114 T C 1.931 176.550 174.700 -0.136 0.000 1.063 114 T CA 0.442 62.421 62.100 -0.201 0.000 1.140 114 T CB 0.007 68.811 68.868 -0.106 0.000 0.886 114 T HN 0.283 nan 8.240 nan 0.000 0.470 115 R N 0.821 121.295 120.500 -0.044 0.000 2.081 115 R HA 0.064 4.450 4.340 0.076 0.000 0.235 115 R C 2.387 178.766 176.300 0.130 0.000 1.131 115 R CA 0.955 57.077 56.100 0.037 0.000 0.960 115 R CB -0.697 29.637 30.300 0.057 0.000 0.856 115 R HN 0.360 nan 8.270 nan 0.000 0.436 116 L N 0.420 121.686 121.223 0.072 0.000 2.012 116 L HA -0.225 4.160 4.340 0.076 0.000 0.210 116 L C 2.226 179.177 176.870 0.135 0.000 1.073 116 L CA 0.997 55.908 54.840 0.119 0.000 0.748 116 L CB -0.399 41.657 42.059 -0.005 0.000 0.891 116 L HN 0.131 nan 8.230 nan 0.000 0.431 117 L N -0.026 121.176 121.223 -0.036 0.000 2.201 117 L HA -0.136 4.249 4.340 0.076 0.000 0.212 117 L C 2.224 179.103 176.870 0.015 0.000 1.105 117 L CA 1.623 56.402 54.840 -0.101 0.000 0.775 117 L CB -0.629 41.151 42.059 -0.464 0.000 0.913 117 L HN 0.387 nan 8.230 nan 0.000 0.440 118 R N -2.889 117.611 120.500 -0.001 0.000 2.543 118 R HA 0.247 4.633 4.340 0.076 0.000 0.323 118 R C 0.119 176.379 176.300 -0.067 0.000 1.002 118 R CA 0.270 56.428 56.100 0.095 0.000 1.106 118 R CB -0.091 30.305 30.300 0.162 0.000 1.280 118 R HN 0.032 nan 8.270 nan 0.000 0.549 119 D N -1.059 119.313 120.400 -0.047 0.000 2.410 119 D HA 0.100 4.785 4.640 0.076 0.000 0.275 119 D C -0.858 175.162 176.300 -0.465 0.000 1.152 119 D CA 0.202 53.995 54.000 -0.344 0.000 0.825 119 D CB 0.520 41.075 40.800 -0.407 0.000 1.312 119 D HN 0.087 nan 8.370 nan 0.000 0.532 120 Y N -0.033 120.380 120.300 0.187 0.000 2.425 120 Y HA 0.559 5.155 4.550 0.076 0.000 0.344 120 Y C 1.226 177.241 175.900 0.191 0.000 0.969 120 Y CA -0.798 57.407 58.100 0.176 0.000 1.052 120 Y CB 2.668 41.156 38.460 0.045 0.000 1.215 120 Y HN -0.136 nan 8.280 nan 0.000 0.451 121 G N 0.473 109.396 108.800 0.205 0.000 3.596 121 G HA2 0.393 4.399 3.960 0.076 0.000 0.274 121 G HA3 0.393 4.399 3.960 0.076 0.000 0.274 121 G C -0.584 174.309 174.900 -0.012 0.000 1.007 121 G CA 0.212 45.280 45.100 -0.053 0.000 0.825 121 G HN 0.583 nan 8.290 nan 0.000 0.508 122 S N -1.310 114.433 115.700 0.071 0.000 2.578 122 S HA 0.352 4.868 4.470 0.076 0.000 0.272 122 S C 0.592 175.235 174.600 0.073 0.000 1.145 122 S CA -0.720 57.511 58.200 0.052 0.000 0.835 122 S CB 0.856 64.079 63.200 0.037 0.000 1.104 122 S HN -0.095 nan 8.310 nan 0.000 0.458 123 L N 0.766 122.022 121.223 0.055 0.000 2.079 123 L HA -0.101 4.284 4.340 0.076 0.000 0.210 123 L C 1.864 178.766 176.870 0.053 0.000 1.081 123 L CA 1.573 56.445 54.840 0.053 0.000 0.752 123 L CB -0.574 41.516 42.059 0.051 0.000 0.896 123 L HN 0.720 nan 8.230 nan 0.000 0.433 124 D N -0.098 120.335 120.400 0.055 0.000 2.144 124 D HA -0.169 4.516 4.640 0.076 0.000 0.200 124 D C 2.112 178.454 176.300 0.069 0.000 0.978 124 D CA 0.982 55.015 54.000 0.055 0.000 0.833 124 D CB -0.009 40.820 40.800 0.048 0.000 0.961 124 D HN 0.376 nan 8.370 nan 0.000 0.470 125 E N 0.100 120.360 120.200 0.101 0.000 2.118 125 E HA -0.121 4.274 4.350 0.076 0.000 0.195 125 E C 2.204 178.898 176.600 0.157 0.000 0.992 125 E CA 0.670 57.176 56.400 0.178 0.000 0.804 125 E CB 0.218 30.077 29.700 0.265 0.000 0.741 125 E HN 0.113 nan 8.360 nan 0.000 0.458 126 V N 1.109 121.036 119.914 0.022 0.000 2.323 126 V HA -0.191 3.975 4.120 0.076 0.000 0.244 126 V C 2.337 178.354 176.094 -0.128 0.000 1.041 126 V CA 1.574 63.742 62.300 -0.220 0.000 1.025 126 V CB -0.687 31.024 31.823 -0.187 0.000 0.656 126 V HN 0.284 nan 8.190 nan 0.000 0.451 127 A N -0.117 122.700 122.820 -0.005 0.000 2.032 127 A HA -0.234 4.131 4.320 0.076 0.000 0.221 127 A C 2.434 180.035 177.584 0.027 0.000 1.165 127 A CA 2.437 54.500 52.037 0.042 0.000 0.645 127 A CB -0.566 18.472 19.000 0.063 0.000 0.807 127 A HN 0.532 nan 8.150 nan 0.000 0.453 128 S N -0.369 115.340 115.700 0.016 0.000 2.317 128 S HA 0.140 4.656 4.470 0.076 0.000 0.212 128 S C 1.975 176.569 174.600 -0.010 0.000 1.030 128 S CA 0.782 58.996 58.200 0.024 0.000 0.970 128 S CB -0.473 62.755 63.200 0.046 0.000 0.928 128 S HN 0.804 nan 8.310 nan 0.000 0.451 129 A N 0.945 123.747 122.820 -0.031 0.000 2.236 129 A HA 0.542 4.908 4.320 0.076 0.000 0.214 129 A C 1.710 179.130 177.584 -0.273 0.000 1.287 129 A CA 0.741 52.730 52.037 -0.080 0.000 0.909 129 A CB -0.770 18.266 19.000 0.059 0.000 0.839 129 A HN 0.441 nan 8.150 nan 0.000 0.486 130 A N -0.113 122.549 122.820 -0.264 0.000 1.930 130 A HA -0.056 4.309 4.320 0.076 0.000 0.215 130 A C 1.579 178.958 177.584 -0.343 0.000 1.176 130 A CA 1.371 53.156 52.037 -0.420 0.000 0.632 130 A CB -0.312 18.628 19.000 -0.100 0.000 0.819 130 A HN 0.450 nan 8.150 nan 0.000 0.445 131 D N -1.671 118.677 120.400 -0.086 0.000 2.348 131 D HA 0.034 4.720 4.640 0.076 0.000 0.248 131 D C 1.127 177.397 176.300 -0.050 0.000 1.142 131 D CA 0.886 54.901 54.000 0.026 0.000 0.904 131 D CB 0.102 40.992 40.800 0.148 0.000 0.901 131 D HN 0.419 nan 8.370 nan 0.000 0.523 132 K N -1.433 118.870 120.400 -0.162 0.000 2.864 132 K HA 0.113 4.479 4.320 0.076 0.000 0.192 132 K C 1.196 177.679 176.600 -0.195 0.000 1.576 132 K CA -0.174 56.041 56.287 -0.120 0.000 1.283 132 K CB -0.694 31.761 32.500 -0.075 0.000 1.778 132 K HN 0.015 nan 8.250 nan 0.000 0.611 133 L N 0.650 121.663 121.223 -0.350 0.000 2.046 133 L HA 0.134 4.520 4.340 0.076 0.000 0.208 133 L C 1.247 177.851 176.870 -0.444 0.000 1.077 133 L CA 1.933 56.487 54.840 -0.477 0.000 0.747 133 L CB -0.329 41.235 42.059 -0.825 0.000 0.896 133 L HN 0.235 nan 8.230 nan 0.000 0.432 134 F N -1.181 118.574 119.950 -0.326 0.000 2.714 134 F HA 0.334 4.906 4.527 0.073 0.000 0.294 134 F C 2.302 177.922 175.800 -0.300 0.000 1.120 134 F CA 0.171 57.947 58.000 -0.374 0.000 1.398 134 F CB -1.334 37.282 39.000 -0.640 0.000 1.120 134 F HN 0.081 nan 8.300 nan 0.000 0.589 135 A N 0.212 122.958 122.820 -0.123 0.000 2.209 135 A HA -0.097 4.268 4.320 0.076 0.000 0.212 135 A C 1.537 179.135 177.584 0.024 0.000 1.158 135 A CA 1.123 53.159 52.037 -0.003 0.000 0.742 135 A CB -0.813 18.197 19.000 0.016 0.000 0.790 135 A HN 0.548 nan 8.150 nan 0.000 0.472 136 Q N -1.573 118.227 119.800 0.001 0.000 2.063 136 Q HA 0.623 5.008 4.340 0.076 0.000 0.245 136 Q C -0.205 175.805 176.000 0.017 0.000 0.828 136 Q CA 0.095 55.904 55.803 0.010 0.000 1.089 136 Q CB 0.232 28.964 28.738 -0.010 0.000 1.232 136 Q HN 0.319 nan 8.270 nan 0.000 0.445 137 A N 1.613 124.457 122.820 0.041 0.000 2.330 137 A HA 0.683 5.048 4.320 0.076 0.000 0.327 137 A C -0.257 177.344 177.584 0.029 0.000 1.155 137 A CA -0.968 51.097 52.037 0.046 0.000 0.803 137 A CB 0.705 19.776 19.000 0.119 0.000 1.208 137 A HN 0.509 nan 8.150 nan 0.000 0.477 138 R N 2.031 122.536 120.500 0.007 0.000 2.811 138 R HA 0.344 4.729 4.340 0.076 0.000 0.265 138 R C -2.851 173.432 176.300 -0.028 0.000 1.026 138 R CA -0.846 55.251 56.100 -0.006 0.000 1.142 138 R CB -1.329 28.961 30.300 -0.017 0.000 1.027 138 R HN 0.350 nan 8.270 nan 0.000 0.465 139 P HA 0.106 nan 4.420 nan 0.000 0.266 139 P C -0.829 176.364 177.300 -0.178 0.000 1.195 139 P CA -0.022 63.048 63.100 -0.050 0.000 0.768 139 P CB 0.847 32.544 31.700 -0.004 0.000 0.838 140 V N 3.562 123.286 119.914 -0.316 0.000 3.218 140 V HA 0.403 4.568 4.120 0.076 0.000 0.266 140 V C -2.044 173.693 176.094 -0.595 0.000 1.831 140 V CA -0.719 61.269 62.300 -0.520 0.000 0.997 140 V CB 1.003 32.665 31.823 -0.269 0.000 1.324 140 V HN 0.277 nan 8.190 nan 0.000 0.469 141 F N 3.855 123.648 119.950 -0.262 0.000 2.444 141 F HA 0.748 5.322 4.527 0.078 0.000 0.342 141 F C -0.006 175.594 175.800 -0.334 0.000 1.121 141 F CA -0.778 56.980 58.000 -0.404 0.000 0.997 141 F CB 1.681 40.375 39.000 -0.511 0.000 1.130 141 F HN 0.207 nan 8.300 nan 0.000 0.454 142 L N 4.436 125.557 121.223 -0.171 0.000 2.362 142 L HA 0.606 4.991 4.340 0.076 0.000 0.271 142 L C -1.250 175.527 176.870 -0.155 0.000 1.002 142 L CA -1.155 53.582 54.840 -0.172 0.000 0.818 142 L CB 2.511 44.436 42.059 -0.224 0.000 1.298 142 L HN 0.480 nan 8.230 nan 0.000 0.420 143 L N 3.721 124.882 121.223 -0.104 0.000 2.492 143 L HA 0.475 4.860 4.340 0.076 0.000 0.258 143 L C -1.049 175.802 176.870 -0.031 0.000 1.028 143 L CA -0.029 54.775 54.840 -0.060 0.000 0.900 143 L CB 1.159 43.194 42.059 -0.040 0.000 1.191 143 L HN 0.344 nan 8.230 nan 0.000 0.459 144 L N 3.267 124.485 121.223 -0.008 0.000 2.399 144 L HA 0.942 5.328 4.340 0.076 0.000 0.265 144 L C 0.277 177.169 176.870 0.037 0.000 1.089 144 L CA -0.025 54.826 54.840 0.018 0.000 0.802 144 L CB 1.524 43.606 42.059 0.037 0.000 1.180 144 L HN 0.653 nan 8.230 nan 0.000 0.454 145 A N 0.865 123.715 122.820 0.049 0.000 2.574 145 A HA 0.732 5.097 4.320 0.076 0.000 0.297 145 A C -1.643 175.976 177.584 0.057 0.000 1.062 145 A CA -0.437 51.633 52.037 0.055 0.000 0.686 145 A CB 1.670 20.706 19.000 0.060 0.000 1.285 145 A HN 0.794 nan 8.150 nan 0.000 0.403 146 D N -0.541 119.888 120.400 0.048 0.000 2.615 146 D HA 0.589 5.274 4.640 0.076 0.000 0.267 146 D C 0.847 177.166 176.300 0.032 0.000 1.236 146 D CA 0.134 54.158 54.000 0.041 0.000 0.839 146 D CB 1.097 41.919 40.800 0.036 0.000 1.380 146 D HN 0.915 nan 8.370 nan 0.000 0.433 147 A N 0.587 123.422 122.820 0.025 0.000 1.971 147 A HA -0.085 4.281 4.320 0.076 0.000 0.222 147 A C 2.039 179.635 177.584 0.020 0.000 1.182 147 A CA 2.525 54.573 52.037 0.019 0.000 0.649 147 A CB -1.668 17.340 19.000 0.013 0.000 0.818 147 A HN 0.722 nan 8.150 nan 0.000 0.458 148 G N -2.002 106.812 108.800 0.024 0.000 2.403 148 G HA2 0.365 4.371 3.960 0.076 0.000 0.216 148 G HA3 0.365 4.371 3.960 0.076 0.000 0.216 148 G C 0.825 175.744 174.900 0.032 0.000 1.154 148 G CA 1.152 46.268 45.100 0.026 0.000 0.784 148 G HN 1.485 nan 8.290 nan 0.000 0.538 149 G N -1.410 107.412 108.800 0.037 0.000 2.399 149 G HA2 0.424 4.429 3.960 0.076 0.000 0.256 149 G HA3 0.424 4.429 3.960 0.076 0.000 0.256 149 G C -1.329 173.601 174.900 0.050 0.000 1.236 149 G CA -0.467 44.660 45.100 0.044 0.000 0.914 149 G HN 0.466 nan 8.290 nan 0.000 0.482 153 V N 3.488 123.313 119.914 -0.149 0.000 2.443 153 V HA 0.411 4.576 4.120 0.076 0.000 0.293 153 V C -0.779 175.199 176.094 -0.193 0.000 1.021 153 V CA -0.544 61.624 62.300 -0.219 0.000 0.848 153 V CB 1.752 33.216 31.823 -0.598 0.000 0.998 153 V HN 0.708 nan 8.190 nan 0.000 0.424 154 E N 5.183 125.366 120.200 -0.028 0.000 2.073 154 E HA 0.484 4.880 4.350 0.076 0.000 0.269 154 E C -0.905 175.807 176.600 0.187 0.000 0.917 154 E CA -0.345 56.134 56.400 0.131 0.000 0.757 154 E CB 1.724 31.580 29.700 0.260 0.000 1.111 154 E HN 0.589 nan 8.360 nan 0.000 0.410 155 I N 3.084 123.716 120.570 0.103 0.000 2.297 155 I HA 0.237 4.452 4.170 0.076 0.000 0.291 155 I C 0.987 177.241 176.117 0.227 0.000 1.033 155 I CA -0.352 61.020 61.300 0.122 0.000 1.253 155 I CB 1.087 39.075 38.000 -0.020 0.000 1.396 155 I HN 0.497 nan 8.210 nan 0.000 0.476 156 G N 4.088 113.002 108.800 0.189 0.000 2.531 156 G HA2 0.130 4.135 3.960 0.076 0.000 0.253 156 G HA3 0.130 4.135 3.960 0.076 0.000 0.253 156 G C 0.631 175.492 174.900 -0.066 0.000 1.439 156 G CA -0.182 44.925 45.100 0.013 0.000 1.056 156 G HN 0.548 nan 8.290 nan 0.000 0.555 157 Q N 0.193 119.864 119.800 -0.216 0.000 1.928 157 Q HA -0.211 4.174 4.340 0.076 0.000 0.223 157 Q C 0.352 176.236 176.000 -0.193 0.000 1.042 157 Q CA 2.130 57.752 55.803 -0.302 0.000 0.892 157 Q CB -0.681 27.683 28.738 -0.623 0.000 1.001 157 Q HN 0.806 nan 8.270 nan 0.000 0.419 158 H N -2.966 116.114 119.070 0.016 0.000 2.917 158 H HA 0.562 5.163 4.556 0.076 0.000 0.279 158 H C 0.563 175.924 175.328 0.055 0.000 1.211 158 H CA 0.006 56.072 56.048 0.030 0.000 1.534 158 H CB 1.007 30.780 29.762 0.018 0.000 1.581 158 H HN 0.509 nan 8.280 nan 0.000 0.510 159 G N 2.634 111.554 108.800 0.200 0.000 2.383 159 G HA2 -0.329 3.676 3.960 0.076 0.000 0.229 159 G HA3 -0.329 3.676 3.960 0.076 0.000 0.229 159 G C 0.491 175.565 174.900 0.289 0.000 1.089 159 G CA -0.211 45.017 45.100 0.213 0.000 0.640 159 G HN 0.685 nan 8.290 nan 0.000 0.510 160 R N 0.763 121.390 120.500 0.211 0.000 2.502 160 R HA 0.448 4.833 4.340 0.076 0.000 0.292 160 R C -0.175 176.268 176.300 0.237 0.000 0.998 160 R CA 0.957 57.153 56.100 0.161 0.000 1.056 160 R CB -0.124 30.206 30.300 0.050 0.000 0.939 160 R HN 0.812 nan 8.270 nan 0.000 0.411 161 Y N -0.670 119.666 120.300 0.061 0.000 2.521 161 Y HA 0.511 5.105 4.550 0.073 0.000 0.332 161 Y C -1.240 174.692 175.900 0.054 0.000 1.121 161 Y CA -1.807 56.326 58.100 0.055 0.000 1.037 161 Y CB 1.136 39.624 38.460 0.047 0.000 1.330 161 Y HN 0.439 nan 8.280 nan 0.000 0.452 162 R N 2.793 123.292 120.500 -0.003 0.000 2.589 162 R HA 0.805 5.190 4.340 0.076 0.000 0.293 162 R C -2.290 174.033 176.300 0.039 0.000 0.963 162 R CA -0.598 55.468 56.100 -0.058 0.000 0.905 162 R CB 1.487 31.789 30.300 0.004 0.000 1.144 162 R HN 0.855 nan 8.270 nan 0.000 0.459 163 L N 4.527 125.767 121.223 0.029 0.000 2.342 163 L HA 0.637 5.022 4.340 0.076 0.000 0.271 163 L C -0.826 176.074 176.870 0.050 0.000 1.008 163 L CA -0.448 54.440 54.840 0.080 0.000 0.818 163 L CB 1.939 44.087 42.059 0.150 0.000 1.296 163 L HN 0.653 nan 8.230 nan 0.000 0.427 164 I N 2.754 123.354 120.570 0.051 0.000 2.610 164 I HA 0.432 4.648 4.170 0.076 0.000 0.289 164 I C -0.814 175.333 176.117 0.050 0.000 1.163 164 I CA -0.652 60.675 61.300 0.045 0.000 1.044 164 I CB 2.062 40.086 38.000 0.040 0.000 1.251 164 I HN 0.458 nan 8.210 nan 0.000 0.424 165 R N 4.450 124.981 120.500 0.050 0.000 2.435 165 R HA 0.435 4.821 4.340 0.076 0.000 0.308 165 R C -0.973 175.357 176.300 0.049 0.000 0.975 165 R CA -0.820 55.311 56.100 0.052 0.000 0.867 165 R CB 2.131 32.464 30.300 0.054 0.000 1.171 165 R HN 0.398 nan 8.270 nan 0.000 0.470 166 Q N 1.613 121.445 119.800 0.054 0.000 2.266 166 Q HA 0.262 4.647 4.340 0.076 0.000 0.261 166 Q C -0.023 176.010 176.000 0.055 0.000 0.985 166 Q CA -0.134 55.702 55.803 0.055 0.000 0.873 166 Q CB 2.010 30.787 28.738 0.065 0.000 1.306 166 Q HN 0.610 nan 8.270 nan 0.000 0.447 167 Q N 0.143 119.974 119.800 0.051 0.000 2.210 167 Q HA 0.250 4.635 4.340 0.076 0.000 0.252 167 Q C -0.254 175.775 176.000 0.047 0.000 0.811 167 Q CA 0.043 55.874 55.803 0.047 0.000 0.953 167 Q CB 1.156 29.918 28.738 0.039 0.000 1.136 167 Q HN 0.414 nan 8.270 nan 0.000 0.491 168 S N 0.268 115.998 115.700 0.050 0.000 2.407 168 S HA 0.578 5.093 4.470 0.076 0.000 0.166 168 S C -0.471 174.165 174.600 0.061 0.000 1.445 168 S CA -0.039 58.191 58.200 0.050 0.000 1.260 168 S CB 0.344 63.566 63.200 0.037 0.000 1.401 168 S HN 0.436 nan 8.310 nan 0.000 0.379 169 G N 0.760 109.609 108.800 0.083 0.000 2.510 169 G HA2 0.561 4.566 3.960 0.076 0.000 0.277 169 G HA3 0.561 4.566 3.960 0.076 0.000 0.277 169 G C -0.692 174.296 174.900 0.148 0.000 1.223 169 G CA 0.196 45.358 45.100 0.103 0.000 0.887 169 G HN 0.610 nan 8.290 nan 0.000 0.485 170 T N -2.230 112.417 114.554 0.155 0.000 2.907 170 T HA 0.821 5.217 4.350 0.076 0.000 0.290 170 T C -1.305 173.480 174.700 0.142 0.000 1.066 170 T CA -0.686 61.527 62.100 0.189 0.000 1.012 170 T CB 2.173 71.177 68.868 0.226 0.000 1.184 170 T HN 0.874 nan 8.240 nan 0.000 0.522 171 L N 0.129 121.447 121.223 0.158 0.000 2.469 171 L HA 0.926 5.312 4.340 0.076 0.000 0.256 171 L C -1.042 175.919 176.870 0.152 0.000 1.006 171 L CA -0.491 54.424 54.840 0.125 0.000 0.832 171 L CB 2.053 44.179 42.059 0.112 0.000 1.421 171 L HN 1.358 nan 8.230 nan 0.000 0.410 172 A N 1.146 124.033 122.820 0.112 0.000 2.594 172 A HA 0.748 5.113 4.320 0.076 0.000 0.296 172 A C -1.889 175.737 177.584 0.070 0.000 1.061 172 A CA -0.381 51.727 52.037 0.118 0.000 0.689 172 A CB 1.460 20.483 19.000 0.038 0.000 1.280 172 A HN 0.772 nan 8.150 nan 0.000 0.406 173 H N 0.128 119.160 119.070 -0.064 0.000 3.068 173 H HA 0.647 5.246 4.556 0.072 0.000 0.342 173 H C -0.193 175.011 175.328 -0.207 0.000 1.284 173 H CA 0.555 56.476 56.048 -0.212 0.000 1.181 173 H CB 2.172 31.787 29.762 -0.245 0.000 1.898 173 H HN 1.071 nan 8.280 nan 0.000 0.540 174 T N -0.243 114.119 114.554 -0.320 0.000 1.594 174 T HA 0.228 4.623 4.350 0.076 0.000 0.179 174 T C 0.590 175.241 174.700 -0.081 0.000 0.686 174 T CA -0.502 61.516 62.100 -0.136 0.000 1.183 174 T CB 0.406 69.168 68.868 -0.175 0.000 3.378 174 T HN 0.499 nan 8.240 nan 0.000 0.412 175 N N 1.894 120.533 118.700 -0.101 0.000 2.234 175 N HA 0.143 4.929 4.740 0.076 0.000 0.227 175 N C -0.580 175.075 175.510 0.241 0.000 1.151 175 N CA -0.129 53.028 53.050 0.179 0.000 0.865 175 N CB 0.242 38.857 38.487 0.213 0.000 1.066 175 N HN 0.724 nan 8.380 nan 0.000 0.515 176 H N -2.218 116.672 119.070 -0.301 0.000 2.930 176 H HA 0.230 4.833 4.556 0.079 0.000 0.371 176 H C -0.906 174.139 175.328 -0.472 0.000 1.169 176 H CA -0.661 55.290 56.048 -0.162 0.000 1.157 176 H CB 0.171 29.914 29.762 -0.031 0.000 1.789 176 H HN -0.188 nan 8.280 nan 0.000 0.547 177 Y N 0.889 121.281 120.300 0.154 0.000 2.597 177 Y HA 0.207 4.804 4.550 0.077 0.000 0.336 177 Y C 1.487 177.398 175.900 0.019 0.000 1.216 177 Y CA 0.651 58.823 58.100 0.120 0.000 1.463 177 Y CB 0.689 39.295 38.460 0.244 0.000 1.303 177 Y HN 0.856 nan 8.280 nan 0.000 0.576 178 A N 1.388 124.263 122.820 0.091 0.000 1.943 178 A HA -0.028 4.337 4.320 0.076 0.000 0.213 178 A C 0.456 178.102 177.584 0.103 0.000 1.181 178 A CA 0.856 52.915 52.037 0.037 0.000 0.653 178 A CB -0.141 18.845 19.000 -0.023 0.000 0.833 178 A HN 0.709 nan 8.150 nan 0.000 0.451 179 D N -0.224 120.269 120.400 0.155 0.000 2.467 179 D HA 0.336 5.021 4.640 0.076 0.000 0.220 179 D C 0.758 177.126 176.300 0.112 0.000 1.103 179 D CA 0.170 54.238 54.000 0.113 0.000 0.886 179 D CB 0.733 41.588 40.800 0.091 0.000 1.025 179 D HN 0.105 nan 8.370 nan 0.000 0.514 180 T N 0.771 115.367 114.554 0.070 0.000 3.051 180 T HA -0.104 4.292 4.350 0.076 0.000 0.269 180 T C 1.787 176.467 174.700 -0.033 0.000 1.127 180 T CA 0.582 62.693 62.100 0.018 0.000 1.107 180 T CB -0.014 68.864 68.868 0.016 0.000 0.898 180 T HN 0.273 nan 8.240 nan 0.000 0.517 181 S N 1.559 117.251 115.700 -0.013 0.000 2.474 181 S HA 0.105 4.620 4.470 0.076 0.000 0.235 181 S C 1.520 176.090 174.600 -0.050 0.000 0.997 181 S CA 0.547 58.731 58.200 -0.027 0.000 0.949 181 S CB -0.387 62.806 63.200 -0.012 0.000 0.766 181 S HN 0.504 nan 8.310 nan 0.000 0.517 182 L N 1.056 122.240 121.223 -0.065 0.000 2.645 182 L HA 0.293 4.678 4.340 0.076 0.000 0.235 182 L C -0.023 176.712 176.870 -0.226 0.000 1.150 182 L CA 0.223 55.005 54.840 -0.095 0.000 0.911 182 L CB -0.395 41.659 42.059 -0.009 0.000 1.077 182 L HN 0.179 nan 8.230 nan 0.000 0.438 183 L N -1.635 119.451 121.223 -0.228 0.000 2.350 183 L HA 0.340 4.725 4.340 0.076 0.000 0.260 183 L C 0.280 177.048 176.870 -0.171 0.000 1.015 183 L CA -0.690 53.991 54.840 -0.265 0.000 0.821 183 L CB 2.030 43.900 42.059 -0.315 0.000 1.370 183 L HN -0.221 nan 8.230 nan 0.000 0.416 184 D N 0.372 120.672 120.400 -0.167 0.000 2.277 184 D HA 0.153 4.839 4.640 0.076 0.000 0.208 184 D C 0.495 176.759 176.300 -0.061 0.000 0.962 184 D CA 0.856 54.799 54.000 -0.094 0.000 0.865 184 D CB 0.490 41.244 40.800 -0.077 0.000 0.939 184 D HN 0.625 nan 8.370 nan 0.000 0.510 185 G N -1.328 107.429 108.800 -0.073 0.000 2.660 185 G HA2 0.539 4.544 3.960 0.076 0.000 0.290 185 G HA3 0.539 4.544 3.960 0.076 0.000 0.290 185 G C -1.143 173.728 174.900 -0.049 0.000 1.432 185 G CA -0.302 44.770 45.100 -0.048 0.000 0.807 185 G HN 0.125 nan 8.290 nan 0.000 0.485 186 A N 0.083 122.885 122.820 -0.031 0.000 2.584 186 A HA 0.446 4.811 4.320 0.076 0.000 0.239 186 A C 0.868 178.442 177.584 -0.016 0.000 1.043 186 A CA 0.880 52.904 52.037 -0.022 0.000 0.756 186 A CB -0.308 18.682 19.000 -0.016 0.000 0.963 186 A HN 0.967 nan 8.150 nan 0.000 0.511 187 Q N 1.293 121.094 119.800 0.000 0.000 2.237 187 Q HA 0.634 5.020 4.340 0.076 0.000 0.219 187 Q C -0.557 175.459 176.000 0.027 0.000 0.999 187 Q CA -0.535 55.288 55.803 0.033 0.000 0.959 187 Q CB 0.532 29.332 28.738 0.104 0.000 1.173 187 Q HN 0.443 nan 8.270 nan 0.000 0.527 188 T N 1.226 115.805 114.554 0.043 0.000 2.809 188 T HA 0.458 4.854 4.350 0.076 0.000 0.296 188 T C -0.388 174.318 174.700 0.010 0.000 1.015 188 T CA -0.556 61.552 62.100 0.013 0.000 0.954 188 T CB 0.142 69.017 68.868 0.013 0.000 0.950 188 T HN 0.392 nan 8.240 nan 0.000 0.450 189 I N 2.909 123.445 120.570 -0.057 0.000 2.352 189 I HA 0.373 4.588 4.170 0.076 0.000 0.290 189 I C 1.309 177.367 176.117 -0.099 0.000 1.036 189 I CA -0.589 60.626 61.300 -0.142 0.000 1.336 189 I CB 0.866 38.669 38.000 -0.329 0.000 1.407 189 I HN 0.599 nan 8.210 nan 0.000 0.497 190 G N 7.019 115.790 108.800 -0.048 0.000 2.483 190 G HA2 0.232 4.238 3.960 0.076 0.000 0.248 190 G HA3 0.232 4.238 3.960 0.076 0.000 0.248 190 G C -1.269 173.603 174.900 -0.047 0.000 1.248 190 G CA -0.930 44.153 45.100 -0.029 0.000 0.838 190 G HN 0.478 nan 8.290 nan 0.000 0.566 191 P HA -0.138 nan 4.420 nan 0.000 0.218 191 P C 1.865 179.145 177.300 -0.033 0.000 1.149 191 P CA 1.296 64.368 63.100 -0.045 0.000 0.817 191 P CB 0.353 32.030 31.700 -0.037 0.000 0.785 192 S N -0.720 114.970 115.700 -0.018 0.000 2.371 192 S HA -0.075 4.441 4.470 0.076 0.000 0.224 192 S C 2.318 176.924 174.600 0.010 0.000 1.029 192 S CA 1.268 59.463 58.200 -0.008 0.000 0.978 192 S CB -0.961 62.236 63.200 -0.004 0.000 0.833 192 S HN 0.102 nan 8.310 nan 0.000 0.466 193 S N 0.474 116.200 115.700 0.043 0.000 2.399 193 S HA -0.143 4.373 4.470 0.076 0.000 0.231 193 S C 1.918 176.618 174.600 0.166 0.000 1.022 193 S CA 1.748 60.021 58.200 0.121 0.000 0.983 193 S CB -0.455 62.901 63.200 0.260 0.000 0.803 193 S HN 0.602 nan 8.310 nan 0.000 0.480 194 Q N 1.585 121.414 119.800 0.049 0.000 1.965 194 Q HA 0.158 4.544 4.340 0.076 0.000 0.200 194 Q C 2.172 178.166 176.000 -0.009 0.000 0.981 194 Q CA 2.215 58.019 55.803 0.002 0.000 0.834 194 Q CB -1.173 27.507 28.738 -0.097 0.000 0.900 194 Q HN 0.428 nan 8.270 nan 0.000 0.426 195 A N 0.839 123.634 122.820 -0.042 0.000 1.873 195 A HA -0.253 4.112 4.320 0.076 0.000 0.218 195 A C 2.230 179.768 177.584 -0.077 0.000 1.193 195 A CA 1.975 53.969 52.037 -0.072 0.000 0.629 195 A CB -0.710 18.244 19.000 -0.076 0.000 0.826 195 A HN 0.466 nan 8.150 nan 0.000 0.447 196 R N -1.365 119.103 120.500 -0.053 0.000 2.105 196 R HA -0.130 4.256 4.340 0.076 0.000 0.239 196 R C 2.127 178.370 176.300 -0.094 0.000 1.135 196 R CA 1.452 57.511 56.100 -0.068 0.000 0.967 196 R CB -0.505 29.772 30.300 -0.039 0.000 0.861 196 R HN 0.520 nan 8.270 nan 0.000 0.442 197 L N 1.457 122.637 121.223 -0.071 0.000 2.056 197 L HA -0.142 4.244 4.340 0.076 0.000 0.207 197 L C 1.625 178.440 176.870 -0.091 0.000 1.078 197 L CA 1.823 56.602 54.840 -0.103 0.000 0.749 197 L CB -0.173 41.832 42.059 -0.090 0.000 0.901 197 L HN 0.110 nan 8.230 nan 0.000 0.433 198 E N -1.132 119.025 120.200 -0.072 0.000 2.347 198 E HA -0.209 4.187 4.350 0.076 0.000 0.196 198 E C 1.986 178.547 176.600 -0.064 0.000 1.008 198 E CA 0.323 56.683 56.400 -0.067 0.000 0.852 198 E CB 0.085 29.735 29.700 -0.083 0.000 0.783 198 E HN 0.272 nan 8.360 nan 0.000 0.505 199 R N 1.369 121.810 120.500 -0.098 0.000 2.057 199 R HA -0.061 4.324 4.340 0.076 0.000 0.224 199 R C 2.088 178.332 176.300 -0.095 0.000 1.136 199 R CA 1.054 57.103 56.100 -0.084 0.000 0.968 199 R CB -0.440 29.784 30.300 -0.126 0.000 0.863 199 R HN 0.156 nan 8.270 nan 0.000 0.433 200 I N -0.666 119.769 120.570 -0.224 0.000 2.756 200 I HA 0.099 4.315 4.170 0.076 0.000 0.262 200 I C 2.093 178.041 176.117 -0.281 0.000 1.225 200 I CA 1.183 62.246 61.300 -0.396 0.000 1.472 200 I CB -0.459 37.160 38.000 -0.636 0.000 1.094 200 I HN -0.040 nan 8.210 nan 0.000 0.454 201 R N 0.526 120.940 120.500 -0.144 0.000 2.062 201 R HA -0.023 4.362 4.340 0.076 0.000 0.229 201 R C 2.058 178.338 176.300 -0.032 0.000 1.128 201 R CA 1.402 57.455 56.100 -0.078 0.000 0.960 201 R CB -0.698 29.578 30.300 -0.039 0.000 0.855 201 R HN 0.419 nan 8.270 nan 0.000 0.432 202 F N 0.666 120.541 119.950 -0.126 0.000 2.031 202 F HA -0.129 4.446 4.527 0.081 0.000 0.295 202 F C 1.645 177.381 175.800 -0.106 0.000 1.133 202 F CA 1.599 59.539 58.000 -0.100 0.000 1.188 202 F CB -0.618 38.324 39.000 -0.095 0.000 0.974 202 F HN -0.027 nan 8.300 nan 0.000 0.473 203 L N -0.284 120.787 121.223 -0.253 0.000 2.051 203 L HA -0.278 4.108 4.340 0.076 0.000 0.214 203 L C 2.424 179.105 176.870 -0.314 0.000 1.076 203 L CA 0.975 55.611 54.840 -0.340 0.000 0.758 203 L CB -0.802 41.161 42.059 -0.159 0.000 0.890 203 L HN 0.256 nan 8.230 nan 0.000 0.433 204 L N -0.609 120.457 121.223 -0.260 0.000 2.093 204 L HA -0.189 4.197 4.340 0.076 0.000 0.208 204 L C 1.914 178.785 176.870 0.002 0.000 1.085 204 L CA 1.647 56.391 54.840 -0.160 0.000 0.755 204 L CB -0.707 41.225 42.059 -0.213 0.000 0.904 204 L HN 0.220 nan 8.230 nan 0.000 0.435 205 D N -1.087 119.235 120.400 -0.131 0.000 2.378 205 D HA -0.113 4.572 4.640 0.076 0.000 0.227 205 D C 2.033 178.211 176.300 -0.203 0.000 1.012 205 D CA 0.279 54.213 54.000 -0.110 0.000 0.905 205 D CB 0.164 40.903 40.800 -0.101 0.000 0.895 205 D HN 0.368 nan 8.370 nan 0.000 0.532 206 Q N 0.153 119.736 119.800 -0.362 0.000 2.020 206 Q HA -0.046 4.340 4.340 0.076 0.000 0.198 206 Q C 0.855 176.615 176.000 -0.399 0.000 0.974 206 Q CA 1.128 56.624 55.803 -0.511 0.000 0.829 206 Q CB -0.214 28.022 28.738 -0.837 0.000 0.894 206 Q HN 0.518 nan 8.270 nan 0.000 0.433 207 H N -0.757 118.307 119.070 -0.011 0.000 2.525 207 H HA 0.207 4.805 4.556 0.069 0.000 0.340 207 H C -1.489 173.745 175.328 -0.158 0.000 1.168 207 H CA -2.061 53.944 56.048 -0.071 0.000 1.247 207 H CB 0.580 30.299 29.762 -0.071 0.000 1.568 207 H HN -0.093 nan 8.280 nan 0.000 0.536 208 P HA 0.049 nan 4.420 nan 0.000 0.216 208 P C 0.080 177.250 177.300 -0.217 0.000 1.156 208 P CA 0.964 64.012 63.100 -0.087 0.000 0.855 208 P CB 0.454 32.129 31.700 -0.041 0.000 0.786 209 A N -1.185 121.476 122.820 -0.265 0.000 2.299 209 A HA 0.650 5.015 4.320 0.076 0.000 0.332 209 A C -0.816 176.494 177.584 -0.457 0.000 1.131 209 A CA -0.356 51.515 52.037 -0.277 0.000 0.844 209 A CB 0.465 19.398 19.000 -0.112 0.000 1.251 209 A HN 0.125 nan 8.150 nan 0.000 0.486 210 H N -1.347 117.783 119.070 0.100 0.000 2.949 210 H HA 0.740 5.327 4.556 0.053 0.000 0.356 210 H C -0.028 175.284 175.328 -0.027 0.000 1.212 210 H CA 0.005 56.131 56.048 0.131 0.000 1.136 210 H CB 2.178 32.171 29.762 0.384 0.000 1.869 210 H HN 0.855 nan 8.280 nan 0.000 0.556 211 T N -1.620 112.987 114.554 0.087 0.000 2.838 211 T HA 0.258 4.653 4.350 0.076 0.000 0.292 211 T C 0.324 174.912 174.700 -0.186 0.000 1.113 211 T CA -0.856 61.199 62.100 -0.075 0.000 1.008 211 T CB 1.338 70.196 68.868 -0.017 0.000 1.259 211 T HN 0.310 nan 8.240 nan 0.000 0.520 212 L N 1.420 122.537 121.223 -0.176 0.000 2.027 212 L HA 0.081 4.466 4.340 0.076 0.000 0.206 212 L C 2.959 179.841 176.870 0.020 0.000 1.074 212 L CA 2.425 57.178 54.840 -0.144 0.000 0.745 212 L CB -0.973 41.014 42.059 -0.121 0.000 0.898 212 L HN 0.948 nan 8.230 nan 0.000 0.433 213 S N -0.956 114.756 115.700 0.019 0.000 2.365 213 S HA -0.301 4.215 4.470 0.076 0.000 0.225 213 S C 2.074 176.749 174.600 0.125 0.000 1.039 213 S CA 1.861 60.092 58.200 0.052 0.000 1.033 213 S CB -0.434 62.779 63.200 0.021 0.000 0.887 213 S HN 0.586 nan 8.310 nan 0.000 0.447 214 E N -0.626 119.675 120.200 0.169 0.000 2.023 214 E HA -0.167 4.228 4.350 0.076 0.000 0.196 214 E C 1.847 178.685 176.600 0.396 0.000 1.003 214 E CA 1.573 58.131 56.400 0.263 0.000 0.809 214 E CB -0.353 29.549 29.700 0.337 0.000 0.755 214 E HN 0.569 nan 8.360 nan 0.000 0.449 215 F N 1.965 122.031 119.950 0.193 0.000 2.063 215 F HA -0.260 4.301 4.527 0.057 0.000 0.298 215 F C 2.576 178.551 175.800 0.291 0.000 1.109 215 F CA 1.663 59.853 58.000 0.317 0.000 1.212 215 F CB -1.045 38.117 39.000 0.270 0.000 0.973 215 F HN 0.199 nan 8.300 nan 0.000 0.480 216 E N 0.807 121.233 120.200 0.376 0.000 2.114 216 E HA -0.259 4.136 4.350 0.076 0.000 0.199 216 E C 2.307 179.017 176.600 0.182 0.000 1.008 216 E CA 1.728 58.271 56.400 0.238 0.000 0.810 216 E CB -0.134 29.646 29.700 0.133 0.000 0.739 216 E HN 0.415 nan 8.360 nan 0.000 0.456 217 R N -0.115 120.481 120.500 0.161 0.000 2.075 217 R HA -0.026 4.359 4.340 0.076 0.000 0.232 217 R C 2.780 179.141 176.300 0.103 0.000 1.126 217 R CA 1.152 57.311 56.100 0.097 0.000 0.963 217 R CB -0.380 29.974 30.300 0.090 0.000 0.858 217 R HN 0.186 nan 8.270 nan 0.000 0.435 218 L N 0.866 122.174 121.223 0.142 0.000 2.012 218 L HA -0.206 4.180 4.340 0.076 0.000 0.210 218 L C 2.496 179.411 176.870 0.075 0.000 1.073 218 L CA 1.716 56.586 54.840 0.049 0.000 0.748 218 L CB -0.646 41.377 42.059 -0.059 0.000 0.891 218 L HN 0.316 nan 8.230 nan 0.000 0.431 219 S N -0.343 115.516 115.700 0.265 0.000 2.469 219 S HA -0.140 4.375 4.470 0.076 0.000 0.238 219 S C 1.719 176.560 174.600 0.400 0.000 0.998 219 S CA 0.680 59.120 58.200 0.400 0.000 0.957 219 S CB -0.368 63.195 63.200 0.604 0.000 0.764 219 S HN 0.444 nan 8.310 nan 0.000 0.514 220 R N 1.022 121.622 120.500 0.167 0.000 2.427 220 R HA 0.258 4.644 4.340 0.076 0.000 0.262 220 R C -0.504 175.815 176.300 0.032 0.000 0.943 220 R CA -0.053 56.029 56.100 -0.030 0.000 1.081 220 R CB -0.204 29.927 30.300 -0.283 0.000 1.166 220 R HN 0.362 nan 8.270 nan 0.000 0.534 221 D N 1.572 122.033 120.400 0.101 0.000 2.450 221 D HA -0.045 4.640 4.640 0.076 0.000 0.247 221 D C 0.357 176.741 176.300 0.139 0.000 1.162 221 D CA 0.433 54.487 54.000 0.090 0.000 0.879 221 D CB 0.712 41.556 40.800 0.073 0.000 1.163 221 D HN -0.089 nan 8.370 nan 0.000 0.472 222 R N 2.988 123.552 120.500 0.107 0.000 2.791 222 R HA 0.062 4.448 4.340 0.076 0.000 0.357 222 R C -0.043 176.332 176.300 0.125 0.000 1.173 222 R CA -0.625 55.548 56.100 0.122 0.000 1.060 222 R CB -0.086 30.258 30.300 0.074 0.000 1.406 222 R HN 0.513 nan 8.270 nan 0.000 0.580 223 H N 2.017 121.104 119.070 0.029 0.000 2.582 223 H HA 0.076 4.677 4.556 0.075 0.000 0.345 223 H C -0.282 175.048 175.328 0.003 0.000 1.104 223 H CA 0.278 56.330 56.048 0.008 0.000 1.390 223 H CB 0.670 30.430 29.762 -0.002 0.000 1.461 223 H HN 0.189 nan 8.280 nan 0.000 0.551 224 D N 2.893 123.573 120.400 0.466 0.000 3.241 224 D HA -0.113 4.572 4.640 0.076 0.000 0.248 224 D C 0.862 177.215 176.300 0.088 0.000 1.093 224 D CA 1.444 55.547 54.000 0.172 0.000 0.940 224 D CB -1.385 39.410 40.800 -0.008 0.000 0.980 224 D HN 1.099 nan 8.370 nan 0.000 0.421 225 G N 1.673 110.521 108.800 0.079 0.000 2.726 225 G HA2 -0.256 3.750 3.960 0.076 0.000 0.261 225 G HA3 -0.256 3.750 3.960 0.076 0.000 0.261 225 G C -1.124 173.810 174.900 0.057 0.000 1.352 225 G CA 0.066 45.198 45.100 0.053 0.000 0.906 225 G HN 0.348 nan 8.290 nan 0.000 0.566 226 P HA 0.164 nan 4.420 nan 0.000 0.251 226 P C 0.416 177.742 177.300 0.044 0.000 1.223 226 P CA 1.262 64.391 63.100 0.048 0.000 0.796 226 P CB 0.492 32.216 31.700 0.039 0.000 1.068 227 D N -0.466 119.954 120.400 0.033 0.000 2.482 227 D HA 0.050 4.735 4.640 0.076 0.000 0.251 227 D C 0.681 176.988 176.300 0.012 0.000 1.073 227 D CA 0.364 54.377 54.000 0.022 0.000 0.892 227 D CB 0.079 40.886 40.800 0.013 0.000 1.202 227 D HN 0.066 nan 8.370 nan 0.000 0.496 228 N N 0.417 119.123 118.700 0.010 0.000 2.268 228 N HA 0.014 4.799 4.740 0.076 0.000 0.204 228 N C -0.153 175.355 175.510 -0.002 0.000 1.124 228 N CA -0.035 53.012 53.050 -0.006 0.000 0.838 228 N CB 0.671 39.145 38.487 -0.022 0.000 0.994 228 N HN 0.003 nan 8.380 nan 0.000 0.489 229 S N -0.873 114.844 115.700 0.029 0.000 2.687 229 S HA 0.327 4.842 4.470 0.076 0.000 0.283 229 S C 1.091 175.724 174.600 0.054 0.000 1.170 229 S CA -0.701 57.531 58.200 0.053 0.000 1.008 229 S CB 1.356 64.621 63.200 0.108 0.000 1.026 229 S HN -0.169 nan 8.310 nan 0.000 0.541 230 L N 0.205 121.466 121.223 0.064 0.000 2.012 230 L HA 0.074 4.459 4.340 0.076 0.000 0.210 230 L C 1.171 178.129 176.870 0.146 0.000 1.073 230 L CA 1.323 56.202 54.840 0.065 0.000 0.748 230 L CB -0.720 41.353 42.059 0.025 0.000 0.891 230 L HN 0.812 nan 8.230 nan 0.000 0.431 231 W N 2.762 124.085 121.300 0.038 0.000 2.253 231 W HA 0.250 4.954 4.660 0.072 0.000 0.348 231 W C 0.045 176.588 176.519 0.040 0.000 0.920 231 W CA -0.880 56.498 57.345 0.056 0.000 1.518 231 W CB 0.104 29.594 29.460 0.051 0.000 1.446 231 W HN 0.078 nan 8.180 nan 0.000 0.361 232 R N 1.955 122.393 120.500 -0.103 0.000 2.738 232 R HA 0.120 4.505 4.340 0.076 0.000 0.268 232 R C 0.789 177.039 176.300 -0.084 0.000 1.062 232 R CA 0.673 56.747 56.100 -0.044 0.000 1.158 232 R CB 0.499 30.781 30.300 -0.030 0.000 1.046 232 R HN 0.427 nan 8.270 nan 0.000 0.493 233 S N -1.597 114.088 115.700 -0.025 0.000 2.885 233 S HA 0.179 4.694 4.470 0.076 0.000 0.238 233 S C 0.205 174.790 174.600 -0.025 0.000 0.766 233 S CA -0.351 57.724 58.200 -0.208 0.000 1.089 233 S CB 0.713 63.809 63.200 -0.174 0.000 1.396 233 S HN 0.758 nan 8.310 nan 0.000 0.509 234 G N 2.443 111.343 108.800 0.167 0.000 3.110 234 G HA2 0.334 4.340 3.960 0.076 0.000 0.207 234 G HA3 0.334 4.340 3.960 0.076 0.000 0.207 234 G C 0.855 175.865 174.900 0.183 0.000 1.841 234 G CA -0.547 44.648 45.100 0.158 0.000 0.751 234 G HN 0.279 nan 8.290 nan 0.000 0.771 235 R N 0.416 120.959 120.500 0.071 0.000 2.115 235 R HA 0.103 4.488 4.340 0.076 0.000 0.230 235 R C 0.014 176.289 176.300 -0.042 0.000 1.111 235 R CA 0.878 56.977 56.100 -0.002 0.000 0.976 235 R CB 0.016 30.298 30.300 -0.029 0.000 0.870 235 R HN 0.316 nan 8.270 nan 0.000 0.445 236 E N -0.447 119.768 120.200 0.025 0.000 2.234 236 E HA 0.299 4.694 4.350 0.076 0.000 0.266 236 E C -1.232 175.478 176.600 0.184 0.000 0.877 236 E CA -0.314 56.092 56.400 0.011 0.000 0.758 236 E CB 1.821 31.498 29.700 -0.038 0.000 1.170 236 E HN 0.189 nan 8.360 nan 0.000 0.415 237 H N 0.581 119.623 119.070 -0.047 0.000 2.533 237 H HA 0.378 4.979 4.556 0.075 0.000 0.343 237 H C -0.480 174.727 175.328 -0.201 0.000 1.160 237 H CA -1.180 54.802 56.048 -0.111 0.000 1.218 237 H CB 1.777 31.503 29.762 -0.061 0.000 1.566 237 H HN 0.315 nan 8.280 nan 0.000 0.522 238 T N 3.428 117.764 114.554 -0.363 0.000 2.738 238 T HA 0.071 4.467 4.350 0.076 0.000 0.294 238 T C 1.542 175.987 174.700 -0.425 0.000 0.914 238 T CA -0.216 61.546 62.100 -0.563 0.000 1.052 238 T CB -0.050 68.059 68.868 -1.264 0.000 0.897 238 T HN 0.351 nan 8.240 nan 0.000 0.522 239 L N 2.100 123.241 121.223 -0.136 0.000 2.554 239 L HA 0.370 4.756 4.340 0.076 0.000 0.226 239 L C 1.127 178.015 176.870 0.029 0.000 1.137 239 L CA 0.003 54.824 54.840 -0.032 0.000 0.863 239 L CB -0.269 41.785 42.059 -0.009 0.000 0.985 239 L HN 0.649 nan 8.230 nan 0.000 0.451 240 A N -0.764 122.064 122.820 0.015 0.000 2.583 240 A HA 0.658 5.024 4.320 0.076 0.000 0.292 240 A C -0.789 176.915 177.584 0.199 0.000 1.045 240 A CA 0.005 52.133 52.037 0.153 0.000 0.672 240 A CB 0.736 19.846 19.000 0.183 0.000 1.283 240 A HN -0.016 nan 8.150 nan 0.000 0.419 241 G N 0.318 109.313 108.800 0.324 0.000 2.644 241 G HA2 0.537 4.543 3.960 0.076 0.000 0.300 241 G HA3 0.537 4.543 3.960 0.076 0.000 0.300 241 G C -0.933 174.177 174.900 0.349 0.000 1.395 241 G CA -0.226 45.102 45.100 0.380 0.000 0.964 241 G HN 0.901 nan 8.290 nan 0.000 0.511 242 W N 5.214 126.577 121.300 0.106 0.000 2.529 242 W HA 0.737 5.438 4.660 0.068 0.000 0.321 242 W C -0.536 175.976 176.519 -0.012 0.000 1.047 242 W CA -0.950 56.427 57.345 0.052 0.000 1.216 242 W CB 1.597 31.075 29.460 0.030 0.000 1.357 242 W HN 0.661 nan 8.180 nan 0.000 0.489 243 R N 6.406 126.809 120.500 -0.163 0.000 2.535 243 R HA 0.734 5.120 4.340 0.076 0.000 0.274 243 R C -2.332 173.796 176.300 -0.286 0.000 1.090 243 R CA -0.883 55.153 56.100 -0.106 0.000 0.930 243 R CB 1.964 32.262 30.300 -0.004 0.000 1.223 243 R HN 0.592 nan 8.270 nan 0.000 0.441 244 I N 1.745 122.221 120.570 -0.158 0.000 2.802 244 I HA 0.734 4.949 4.170 0.076 0.000 0.298 244 I C -1.397 174.657 176.117 -0.105 0.000 1.176 244 I CA -0.874 60.333 61.300 -0.156 0.000 1.025 244 I CB 2.486 40.443 38.000 -0.071 0.000 1.243 244 I HN 0.996 nan 8.210 nan 0.000 0.424 245 A N 7.523 130.278 122.820 -0.107 0.000 2.342 245 A HA 0.787 5.152 4.320 0.076 0.000 0.323 245 A C -1.300 176.253 177.584 -0.052 0.000 1.125 245 A CA -0.500 51.480 52.037 -0.096 0.000 0.785 245 A CB 1.096 20.029 19.000 -0.112 0.000 1.221 245 A HN 0.670 nan 8.150 nan 0.000 0.463 246 L N 4.353 125.557 121.223 -0.031 0.000 2.495 246 L HA 0.325 4.710 4.340 0.076 0.000 0.248 246 L C -2.362 174.504 176.870 -0.007 0.000 1.229 246 L CA -1.539 53.298 54.840 -0.006 0.000 0.942 246 L CB 1.492 43.562 42.059 0.018 0.000 1.242 246 L HN 0.509 nan 8.230 nan 0.000 0.484 247 P HA 0.171 nan 4.420 nan 0.000 0.276 247 P C -0.179 177.121 177.300 -0.001 0.000 1.230 247 P CA -0.218 62.875 63.100 -0.011 0.000 0.776 247 P CB 1.620 33.309 31.700 -0.018 0.000 0.888 248 A N 2.766 125.586 122.820 0.001 0.000 2.511 248 A HA 0.430 4.795 4.320 0.076 0.000 0.242 248 A C 1.454 179.041 177.584 0.005 0.000 1.069 248 A CA 0.535 52.575 52.037 0.005 0.000 0.763 248 A CB -1.282 17.721 19.000 0.005 0.000 1.001 248 A HN 0.883 nan 8.150 nan 0.000 0.498 249 G N 0.203 109.008 108.800 0.008 0.000 2.249 249 G HA2 0.236 4.242 3.960 0.076 0.000 0.273 249 G HA3 0.236 4.242 3.960 0.076 0.000 0.273 249 G C 0.302 175.209 174.900 0.011 0.000 1.036 249 G CA 0.863 45.969 45.100 0.009 0.000 0.824 249 G HN 2.446 nan 8.290 nan 0.000 0.504 250 A N -1.081 121.747 122.820 0.014 0.000 2.594 250 A HA 0.865 5.230 4.320 0.076 0.000 0.295 250 A C -2.828 174.769 177.584 0.022 0.000 1.071 250 A CA -1.135 50.910 52.037 0.014 0.000 0.685 250 A CB 1.217 20.219 19.000 0.003 0.000 1.285 250 A HN 0.130 nan 8.150 nan 0.000 0.405 251 P HA 0.332 nan 4.420 nan 0.000 0.265 251 P C -2.499 174.807 177.300 0.009 0.000 1.193 251 P CA -0.292 62.830 63.100 0.036 0.000 0.765 251 P CB -0.135 31.580 31.700 0.024 0.000 0.823 252 P HA 0.241 nan 4.420 nan 0.000 0.271 252 P C -0.508 176.747 177.300 -0.075 0.000 1.218 252 P CA -0.144 62.953 63.100 -0.003 0.000 0.780 252 P CB 0.655 32.389 31.700 0.056 0.000 0.901 253 R N 2.638 123.081 120.500 -0.093 0.000 2.393 253 R HA 0.529 4.915 4.340 0.076 0.000 0.315 253 R C -1.434 174.763 176.300 -0.172 0.000 0.952 253 R CA -0.840 55.178 56.100 -0.137 0.000 0.842 253 R CB 0.386 30.616 30.300 -0.116 0.000 1.163 253 R HN 0.323 nan 8.270 nan 0.000 0.450 254 L N 3.575 124.673 121.223 -0.209 0.000 2.307 254 L HA 0.432 4.817 4.340 0.076 0.000 0.284 254 L C -1.209 175.524 176.870 -0.228 0.000 1.023 254 L CA 0.022 54.698 54.840 -0.274 0.000 0.810 254 L CB 1.845 43.709 42.059 -0.325 0.000 1.231 254 L HN 0.668 nan 8.230 nan 0.000 0.423 255 Q N 4.841 124.466 119.800 -0.291 0.000 2.337 255 Q HA 0.646 5.031 4.340 0.076 0.000 0.270 255 Q C -1.716 174.160 176.000 -0.207 0.000 1.043 255 Q CA -0.763 54.917 55.803 -0.206 0.000 0.794 255 Q CB 2.986 31.637 28.738 -0.145 0.000 1.281 255 Q HN 0.629 nan 8.270 nan 0.000 0.446 256 L N 1.056 122.227 121.223 -0.086 0.000 2.431 256 L HA 0.573 4.959 4.340 0.076 0.000 0.266 256 L C -1.252 175.679 176.870 0.102 0.000 0.978 256 L CA 0.014 54.867 54.840 0.023 0.000 0.822 256 L CB 2.646 44.752 42.059 0.077 0.000 1.310 256 L HN 0.523 nan 8.230 nan 0.000 0.409 257 T N 5.744 120.402 114.554 0.173 0.000 2.821 257 T HA 0.496 4.891 4.350 0.076 0.000 0.307 257 T C -0.246 174.595 174.700 0.236 0.000 1.034 257 T CA -0.208 62.010 62.100 0.196 0.000 0.953 257 T CB 0.336 69.349 68.868 0.243 0.000 0.968 257 T HN 0.408 nan 8.240 nan 0.000 0.462 258 L N 2.850 124.187 121.223 0.191 0.000 2.305 258 L HA 0.644 5.029 4.340 0.076 0.000 0.281 258 L C 0.395 177.370 176.870 0.174 0.000 1.085 258 L CA -0.610 54.338 54.840 0.179 0.000 0.813 258 L CB 0.936 43.087 42.059 0.154 0.000 1.157 258 L HN 0.704 nan 8.230 nan 0.000 0.436 259 A N 4.071 126.992 122.820 0.167 0.000 2.978 259 A HA 0.389 4.755 4.320 0.076 0.000 0.341 259 A C -0.696 176.947 177.584 0.098 0.000 1.105 259 A CA -0.762 51.373 52.037 0.163 0.000 0.819 259 A CB -0.136 19.006 19.000 0.238 0.000 1.080 259 A HN 0.675 nan 8.150 nan 0.000 0.476 260 N N 3.630 122.376 118.700 0.078 0.000 2.488 260 N HA 0.290 5.076 4.740 0.076 0.000 0.274 260 N C -2.623 172.913 175.510 0.043 0.000 1.111 260 N CA -1.098 51.973 53.050 0.035 0.000 0.974 260 N CB 1.060 39.571 38.487 0.040 0.000 1.089 260 N HN 0.409 nan 8.380 nan 0.000 0.465 261 P HA -0.013 nan 4.420 nan 0.000 0.262 261 P C 0.835 178.162 177.300 0.045 0.000 1.182 261 P CA 0.593 63.719 63.100 0.044 0.000 0.761 261 P CB 0.575 32.278 31.700 0.005 0.000 0.795 262 G N 2.914 111.750 108.800 0.060 0.000 2.383 262 G HA2 -0.243 3.763 3.960 0.076 0.000 0.229 262 G HA3 -0.243 3.763 3.960 0.076 0.000 0.229 262 G C 0.441 175.372 174.900 0.050 0.000 1.089 262 G CA -0.049 45.081 45.100 0.051 0.000 0.640 262 G HN 0.613 nan 8.290 nan 0.000 0.510 263 R N 1.142 121.674 120.500 0.053 0.000 2.553 263 R HA 0.804 5.190 4.340 0.076 0.000 0.263 263 R C 0.821 177.158 176.300 0.062 0.000 1.066 263 R CA 0.507 56.639 56.100 0.053 0.000 1.135 263 R CB 0.699 31.030 30.300 0.053 0.000 1.148 263 R HN 0.737 nan 8.270 nan 0.000 0.558 264 A N 0.400 123.255 122.820 0.057 0.000 2.257 264 A HA 0.270 4.635 4.320 0.076 0.000 0.289 264 A C -0.572 177.056 177.584 0.073 0.000 1.095 264 A CA -0.476 51.597 52.037 0.060 0.000 0.836 264 A CB 0.251 19.278 19.000 0.045 0.000 1.111 264 A HN 0.664 nan 8.150 nan 0.000 0.497 265 E N 0.887 121.134 120.200 0.079 0.000 2.384 265 E HA 0.211 4.606 4.350 0.076 0.000 0.266 265 E C -0.548 176.097 176.600 0.074 0.000 1.012 265 E CA 0.120 56.577 56.400 0.095 0.000 0.901 265 E CB 0.508 30.266 29.700 0.096 0.000 0.967 265 E HN 0.371 nan 8.360 nan 0.000 0.435 266 R N 2.693 123.245 120.500 0.087 0.000 2.599 266 R HA 0.377 4.763 4.340 0.076 0.000 0.295 266 R C -1.153 175.192 176.300 0.074 0.000 0.963 266 R CA -0.832 55.310 56.100 0.070 0.000 0.883 266 R CB 1.330 31.676 30.300 0.077 0.000 1.171 266 R HN 0.449 nan 8.270 nan 0.000 0.450 267 D N 0.301 120.724 120.400 0.039 0.000 2.375 267 D HA 0.468 5.153 4.640 0.076 0.000 0.247 267 D C -0.113 176.163 176.300 -0.041 0.000 1.061 267 D CA -0.211 53.798 54.000 0.016 0.000 0.834 267 D CB 2.085 42.881 40.800 -0.007 0.000 1.247 267 D HN 0.621 nan 8.370 nan 0.000 0.489 268 G N 0.612 109.382 108.800 -0.050 0.000 2.388 268 G HA2 0.491 4.496 3.960 0.076 0.000 0.330 268 G HA3 0.491 4.496 3.960 0.076 0.000 0.330 268 G C -1.124 173.502 174.900 -0.456 0.000 1.142 268 G CA -0.456 44.502 45.100 -0.237 0.000 0.908 268 G HN 0.341 nan 8.290 nan 0.000 0.473 269 D N 0.760 120.622 120.400 -0.897 0.000 2.386 269 D HA 0.384 5.069 4.640 0.076 0.000 0.247 269 D C -1.295 174.523 176.300 -0.803 0.000 1.336 269 D CA -0.355 53.267 54.000 -0.628 0.000 0.976 269 D CB 0.756 41.348 40.800 -0.348 0.000 1.257 269 D HN 0.269 nan 8.370 nan 0.000 0.570 270 Y N 0.424 120.586 120.300 -0.232 0.000 2.598 270 Y HA 0.772 5.367 4.550 0.074 0.000 0.340 270 Y C 0.249 175.903 175.900 -0.409 0.000 1.038 270 Y CA -1.517 56.386 58.100 -0.329 0.000 1.100 270 Y CB 1.821 39.966 38.460 -0.525 0.000 1.281 270 Y HN 0.312 nan 8.280 nan 0.000 0.488 271 A N 1.738 124.394 122.820 -0.272 0.000 2.360 271 A HA 0.571 4.936 4.320 0.076 0.000 0.309 271 A C -1.272 176.062 177.584 -0.417 0.000 1.311 271 A CA -0.625 51.259 52.037 -0.254 0.000 0.805 271 A CB -0.181 18.753 19.000 -0.111 0.000 1.144 271 A HN 0.641 nan 8.150 nan 0.000 0.486 272 L N 3.705 124.632 121.223 -0.493 0.000 2.530 272 L HA 0.141 4.526 4.340 0.076 0.000 0.247 272 L C 0.329 177.220 176.870 0.034 0.000 1.416 272 L CA 0.328 54.877 54.840 -0.485 0.000 1.202 272 L CB -1.576 40.367 42.059 -0.193 0.000 1.415 272 L HN 0.761 nan 8.230 nan 0.000 0.443 273 D N -2.280 118.161 120.400 0.069 0.000 2.529 273 D HA 0.257 4.943 4.640 0.076 0.000 0.273 273 D C 1.171 177.671 176.300 0.335 0.000 1.197 273 D CA -0.637 53.479 54.000 0.194 0.000 1.070 273 D CB 0.398 41.267 40.800 0.115 0.000 1.134 273 D HN -0.004 nan 8.370 nan 0.000 0.590 274 S N -0.628 115.233 115.700 0.269 0.000 2.374 274 S HA -0.203 4.313 4.470 0.076 0.000 0.227 274 S C 1.971 176.720 174.600 0.249 0.000 1.037 274 S CA 1.482 59.843 58.200 0.268 0.000 1.024 274 S CB -0.764 62.531 63.200 0.157 0.000 0.861 274 S HN 0.645 nan 8.310 nan 0.000 0.456 275 A N 1.314 124.241 122.820 0.179 0.000 1.858 275 A HA -0.067 4.299 4.320 0.076 0.000 0.216 275 A C 1.876 179.533 177.584 0.121 0.000 1.190 275 A CA 1.532 53.646 52.037 0.128 0.000 0.617 275 A CB -1.053 18.005 19.000 0.097 0.000 0.827 275 A HN 0.445 nan 8.150 nan 0.000 0.443 276 F N -0.589 119.343 119.950 -0.030 0.000 2.043 276 F HA -0.280 4.294 4.527 0.079 0.000 0.297 276 F C 2.025 177.731 175.800 -0.157 0.000 1.118 276 F CA 2.240 60.135 58.000 -0.176 0.000 1.202 276 F CB -0.620 38.150 39.000 -0.384 0.000 0.965 276 F HN 0.417 nan 8.300 nan 0.000 0.482 277 W N -0.218 121.199 121.300 0.195 0.000 2.468 277 W HA -0.013 4.690 4.660 0.072 0.000 0.262 277 W C 2.359 178.973 176.519 0.158 0.000 1.241 277 W CA 0.778 58.217 57.345 0.157 0.000 1.232 277 W CB -0.636 28.957 29.460 0.221 0.000 1.124 277 W HN 0.118 nan 8.180 nan 0.000 0.597 278 A N 0.307 123.278 122.820 0.250 0.000 2.072 278 A HA -0.055 4.310 4.320 0.076 0.000 0.216 278 A C 1.335 178.978 177.584 0.099 0.000 1.156 278 A CA 0.283 52.408 52.037 0.147 0.000 0.701 278 A CB -0.742 18.313 19.000 0.091 0.000 0.816 278 A HN 0.431 nan 8.150 nan 0.000 0.458 279 Q N 0.319 120.121 119.800 0.004 0.000 2.474 279 Q HA 0.317 4.702 4.340 0.076 0.000 0.256 279 Q C -2.583 173.446 176.000 0.049 0.000 1.048 279 Q CA -1.548 54.222 55.803 -0.054 0.000 0.922 279 Q CB -0.488 28.120 28.738 -0.217 0.000 1.288 279 Q HN 0.113 nan 8.270 nan 0.000 0.484 280 P HA 0.034 nan 4.420 nan 0.000 0.269 280 P C -1.100 176.166 177.300 -0.057 0.000 1.215 280 P CA 0.045 63.176 63.100 0.051 0.000 0.780 280 P CB 0.530 32.231 31.700 0.001 0.000 0.898 281 A N 3.647 126.439 122.820 -0.048 0.000 2.492 281 A HA 0.444 4.810 4.320 0.076 0.000 0.254 281 A C 0.515 178.015 177.584 -0.141 0.000 1.091 281 A CA 0.412 52.336 52.037 -0.189 0.000 0.768 281 A CB -0.540 18.362 19.000 -0.163 0.000 1.028 281 A HN 0.700 nan 8.150 nan 0.000 0.498 282 R N 0.454 120.854 120.500 -0.166 0.000 2.774 282 R HA 0.441 4.827 4.340 0.076 0.000 0.279 282 R C -1.220 175.009 176.300 -0.119 0.000 1.022 282 R CA -0.818 55.208 56.100 -0.124 0.000 0.855 282 R CB 0.158 30.400 30.300 -0.097 0.000 1.279 282 R HN 0.332 nan 8.270 nan 0.000 0.485 283 T N 2.027 116.532 114.554 -0.083 0.000 2.851 283 T HA 0.285 4.681 4.350 0.076 0.000 0.298 283 T C 0.763 175.444 174.700 -0.032 0.000 0.977 283 T CA -0.278 61.791 62.100 -0.052 0.000 1.126 283 T CB 0.370 69.221 68.868 -0.028 0.000 0.916 283 T HN 0.430 nan 8.240 nan 0.000 0.529 284 L N 3.609 124.823 121.223 -0.016 0.000 2.959 284 L HA 0.539 4.925 4.340 0.076 0.000 0.259 284 L C -0.033 176.909 176.870 0.119 0.000 1.185 284 L CA -0.006 54.850 54.840 0.027 0.000 0.998 284 L CB 0.087 42.108 42.059 -0.063 0.000 1.337 284 L HN 0.378 nan 8.230 nan 0.000 0.555 285 L N 1.891 123.173 121.223 0.099 0.000 3.055 285 L HA 0.315 4.700 4.340 0.076 0.000 0.261 285 L C -2.779 174.152 176.870 0.102 0.000 0.939 285 L CA -0.856 54.060 54.840 0.128 0.000 1.091 285 L CB 3.410 45.579 42.059 0.183 0.000 1.690 285 L HN -0.179 nan 8.230 nan 0.000 0.520 286 P HA 0.213 nan 4.420 nan 0.000 0.277 286 P C -0.672 176.665 177.300 0.062 0.000 1.240 286 P CA -0.427 62.719 63.100 0.078 0.000 0.798 286 P CB 1.234 32.974 31.700 0.067 0.000 0.979 287 K N 0.000 120.437 120.400 0.061 0.000 2.780 287 K HA 0.000 4.365 4.320 0.076 0.000 0.191 287 K CA 0.000 56.315 56.287 0.047 0.000 0.838 287 K CB 0.000 32.526 32.500 0.043 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543