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 2whl_1_A DATA FIRST_RESID 4 DATA SEQUENCE GFSVDGNTLY DANGQPFVMR GINHGHAWYK DTASTAIPAI AEQGANTIRI DATA SEQUENCE VLSDGGQWEK DDIDTIREVI ELAEQNKMVA VVEVHDATGR DSRSDLNRAV DATA SEQUENCE DYWIEMKDAL IGKEDTVIIN IANEWYGSWD GSAWADGYID VIPKLRDAGL DATA SEQUENCE THTLMVDAAG WGQYPQSIHD YGQDVFNADP LKNTMFSIHM YEYAGGDANT DATA SEQUENCE VRSNIDRVID QDLALVIGEF GHRHTXXDVD EDTILSYSEE TGTGWLAWSW DATA SEQUENCE KGNSTSWDYL DLSEDWAGQH LTDWGNRIVH GADGLQETSK PSTVFT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 4 G C 0.000 174.795 174.900 -0.175 0.000 0.946 4 G CA 0.000 44.990 45.100 -0.183 0.000 0.502 5 F N 1.718 121.614 119.950 -0.090 0.000 2.595 5 F HA 0.489 5.022 4.527 0.010 0.000 0.359 5 F C 1.065 176.870 175.800 0.007 0.000 1.147 5 F CA 0.859 58.839 58.000 -0.033 0.000 1.341 5 F CB 1.135 40.121 39.000 -0.023 0.000 1.104 5 F HN 0.256 nan 8.300 nan 0.000 0.603 6 S N 0.794 116.664 115.700 0.285 0.000 2.627 6 S HA 0.767 5.243 4.470 0.011 0.000 0.283 6 S C -1.200 173.593 174.600 0.321 0.000 1.127 6 S CA -0.857 57.480 58.200 0.228 0.000 0.863 6 S CB 2.267 65.556 63.200 0.149 0.000 1.121 6 S HN 0.272 nan 8.310 nan 0.000 0.479 7 V N 1.823 121.909 119.914 0.286 0.000 2.588 7 V HA 0.592 4.719 4.120 0.011 0.000 0.304 7 V C -1.300 174.994 176.094 0.334 0.000 1.042 7 V CA -0.531 61.964 62.300 0.323 0.000 0.877 7 V CB 1.949 33.959 31.823 0.312 0.000 0.996 7 V HN 0.874 nan 8.190 nan 0.000 0.425 8 D N 2.930 123.550 120.400 0.367 0.000 2.686 8 D HA 0.588 5.235 4.640 0.011 0.000 0.249 8 D C 0.525 176.939 176.300 0.191 0.000 1.260 8 D CA 1.086 55.240 54.000 0.258 0.000 0.910 8 D CB 1.830 42.754 40.800 0.207 0.000 1.323 8 D HN 0.855 nan 8.370 nan 0.000 0.561 9 G N 4.551 113.383 108.800 0.054 0.000 2.611 9 G HA2 -0.373 3.593 3.960 0.011 0.000 0.301 9 G HA3 -0.373 3.593 3.960 0.011 0.000 0.301 9 G C 0.682 175.584 174.900 0.003 0.000 1.233 9 G CA 0.695 45.787 45.100 -0.014 0.000 0.993 9 G HN 0.702 nan 8.290 nan 0.000 0.553 10 N N 0.528 119.233 118.700 0.008 0.000 2.313 10 N HA 0.311 5.057 4.740 0.011 0.000 0.207 10 N C 0.315 175.819 175.510 -0.010 0.000 1.141 10 N CA 1.080 54.133 53.050 0.005 0.000 0.830 10 N CB 0.357 38.840 38.487 -0.008 0.000 1.008 10 N HN 0.601 nan 8.380 nan 0.000 0.481 11 T N 0.710 115.258 114.554 -0.011 0.000 2.829 11 T HA 0.396 4.753 4.350 0.011 0.000 0.280 11 T C -0.729 173.876 174.700 -0.159 0.000 0.999 11 T CA -0.725 61.269 62.100 -0.176 0.000 0.983 11 T CB 1.811 70.455 68.868 -0.373 0.000 0.968 11 T HN 0.105 nan 8.240 nan 0.000 0.446 12 L N 3.808 124.922 121.223 -0.180 0.000 2.289 12 L HA 0.570 4.916 4.340 0.011 0.000 0.285 12 L C -1.628 175.179 176.870 -0.104 0.000 1.049 12 L CA -0.434 54.403 54.840 -0.004 0.000 0.804 12 L CB 0.192 42.305 42.059 0.089 0.000 1.195 12 L HN 0.589 nan 8.230 nan 0.000 0.428 13 Y N 2.692 123.135 120.300 0.238 0.000 2.393 13 Y HA 0.397 4.953 4.550 0.011 0.000 0.341 13 Y C 0.056 176.030 175.900 0.124 0.000 0.988 13 Y CA -1.026 57.175 58.100 0.167 0.000 1.078 13 Y CB 1.262 39.767 38.460 0.076 0.000 1.203 13 Y HN 0.756 nan 8.280 nan 0.000 0.453 14 D N 1.005 121.458 120.400 0.088 0.000 2.393 14 D HA 0.187 4.833 4.640 0.011 0.000 0.246 14 D C 1.066 177.149 176.300 -0.360 0.000 1.275 14 D CA -0.121 53.612 54.000 -0.445 0.000 0.979 14 D CB 0.652 41.156 40.800 -0.492 0.000 1.101 14 D HN 0.548 nan 8.370 nan 0.000 0.505 15 A N -0.105 122.398 122.820 -0.527 0.000 2.121 15 A HA -0.150 4.177 4.320 0.011 0.000 0.218 15 A C 1.453 178.908 177.584 -0.215 0.000 1.154 15 A CA 0.748 52.583 52.037 -0.337 0.000 0.679 15 A CB -0.667 18.114 19.000 -0.366 0.000 0.795 15 A HN 0.539 nan 8.150 nan 0.000 0.458 16 N N -0.539 118.043 118.700 -0.197 0.000 2.383 16 N HA 0.135 4.882 4.740 0.011 0.000 0.192 16 N C 1.125 176.597 175.510 -0.064 0.000 1.141 16 N CA 0.922 53.899 53.050 -0.121 0.000 0.851 16 N CB 0.337 38.757 38.487 -0.112 0.000 0.976 16 N HN 0.593 nan 8.380 nan 0.000 0.465 17 G N 0.614 109.388 108.800 -0.042 0.000 2.148 17 G HA2 -0.249 3.717 3.960 0.011 0.000 0.254 17 G HA3 -0.249 3.717 3.960 0.011 0.000 0.254 17 G C -0.142 174.870 174.900 0.186 0.000 0.981 17 G CA -0.042 45.071 45.100 0.021 0.000 0.670 17 G HN 0.234 nan 8.290 nan 0.000 0.528 18 Q N 0.359 120.247 119.800 0.147 0.000 2.256 18 Q HA 0.412 4.758 4.340 0.011 0.000 0.254 18 Q C -2.362 173.758 176.000 0.199 0.000 0.916 18 Q CA -2.172 53.731 55.803 0.168 0.000 0.932 18 Q CB 1.205 29.990 28.738 0.078 0.000 1.207 18 Q HN 0.193 nan 8.270 nan 0.000 0.426 19 P HA -0.042 nan 4.420 nan 0.000 0.264 19 P C -0.911 176.442 177.300 0.088 0.000 1.183 19 P CA 0.343 63.385 63.100 -0.097 0.000 0.763 19 P CB 0.207 31.825 31.700 -0.135 0.000 0.807 20 F N 4.397 124.300 119.950 -0.077 0.000 2.507 20 F HA 0.443 4.976 4.527 0.010 0.000 0.328 20 F C -1.175 174.596 175.800 -0.048 0.000 1.136 20 F CA -0.931 57.074 58.000 0.007 0.000 0.930 20 F CB 1.276 40.383 39.000 0.179 0.000 1.166 20 F HN -0.050 nan 8.300 nan 0.000 0.436 21 V N 7.754 127.296 119.914 -0.621 0.000 2.326 21 V HA 0.280 4.407 4.120 0.011 0.000 0.281 21 V C 0.220 175.804 176.094 -0.850 0.000 1.015 21 V CA -0.698 61.263 62.300 -0.565 0.000 0.823 21 V CB 1.127 32.743 31.823 -0.345 0.000 1.009 21 V HN 0.781 nan 8.190 nan 0.000 0.436 22 M N 5.708 124.845 119.600 -0.773 0.000 2.260 22 M HA 0.280 4.766 4.480 0.011 0.000 0.348 22 M C 0.176 176.093 176.300 -0.637 0.000 1.342 22 M CA 0.864 55.776 55.300 -0.646 0.000 1.040 22 M CB 0.163 32.595 32.600 -0.281 0.000 1.810 22 M HN 0.427 nan 8.290 nan 0.000 0.453 23 R N 2.703 122.825 120.500 -0.630 0.000 2.575 23 R HA 0.624 4.970 4.340 0.011 0.000 0.292 23 R C -0.490 175.494 176.300 -0.528 0.000 1.246 23 R CA -0.354 55.183 56.100 -0.939 0.000 0.973 23 R CB 1.618 31.427 30.300 -0.817 0.000 1.187 23 R HN 0.992 nan 8.270 nan 0.000 0.478 24 G N 1.622 110.215 108.800 -0.344 0.000 2.664 24 G HA2 0.631 4.598 3.960 0.011 0.000 0.303 24 G HA3 0.631 4.598 3.960 0.011 0.000 0.303 24 G C -1.406 173.571 174.900 0.128 0.000 1.243 24 G CA -0.476 44.588 45.100 -0.060 0.000 0.826 24 G HN 0.250 nan 8.290 nan 0.000 0.498 25 I N 0.851 121.470 120.570 0.082 0.000 2.692 25 I HA 0.280 4.456 4.170 0.011 0.000 0.293 25 I C -0.978 175.185 176.117 0.078 0.000 1.200 25 I CA -0.880 60.468 61.300 0.080 0.000 1.036 25 I CB 2.420 40.428 38.000 0.014 0.000 1.258 25 I HN 0.293 nan 8.210 nan 0.000 0.421 26 N N 3.440 122.191 118.700 0.085 0.000 2.514 26 N HA 0.203 4.949 4.740 0.011 0.000 0.277 26 N C -1.029 174.471 175.510 -0.017 0.000 1.126 26 N CA -0.101 52.972 53.050 0.038 0.000 0.978 26 N CB 1.028 39.524 38.487 0.015 0.000 1.106 26 N HN 0.509 nan 8.380 nan 0.000 0.461 27 H N -0.478 118.546 119.070 -0.077 0.000 2.658 27 H HA 0.326 4.889 4.556 0.011 0.000 0.337 27 H C 0.221 175.538 175.328 -0.018 0.000 1.009 27 H CA -0.685 55.359 56.048 -0.007 0.000 1.231 27 H CB 0.896 30.677 29.762 0.032 0.000 1.508 27 H HN 0.641 nan 8.280 nan 0.000 0.517 28 G N 3.180 111.792 108.800 -0.313 0.000 3.263 28 G HA2 -0.099 3.868 3.960 0.011 0.000 0.246 28 G HA3 -0.099 3.868 3.960 0.011 0.000 0.246 28 G C 0.899 175.475 174.900 -0.540 0.000 0.982 28 G CA 0.365 45.265 45.100 -0.333 0.000 1.897 28 G HN 0.965 nan 8.290 nan 0.000 0.624 29 H N 1.492 120.008 119.070 -0.922 0.000 2.321 29 H HA -0.218 4.344 4.556 0.011 0.000 0.295 29 H C 2.516 177.589 175.328 -0.425 0.000 1.102 29 H CA 2.440 58.115 56.048 -0.623 0.000 1.266 29 H CB 0.032 29.593 29.762 -0.334 0.000 1.363 29 H HN 0.352 nan 8.280 nan 0.000 0.492 30 A N 0.361 122.712 122.820 -0.783 0.000 1.986 30 A HA -0.186 4.140 4.320 0.011 0.000 0.220 30 A C 1.728 178.859 177.584 -0.756 0.000 1.171 30 A CA 1.623 53.170 52.037 -0.816 0.000 0.640 30 A CB -0.889 17.537 19.000 -0.956 0.000 0.811 30 A HN 0.750 nan 8.150 nan 0.000 0.451 31 W N -3.130 117.930 121.300 -0.401 0.000 3.211 31 W HA 0.336 5.002 4.660 0.011 0.000 0.292 31 W C -0.393 175.659 176.519 -0.778 0.000 1.268 31 W CA -0.151 56.860 57.345 -0.556 0.000 1.702 31 W CB -0.425 28.649 29.460 -0.643 0.000 1.092 31 W HN 0.423 nan 8.180 nan 0.000 0.643 32 Y N 0.414 120.631 120.300 -0.140 0.000 2.558 32 Y HA 0.213 4.770 4.550 0.011 0.000 0.316 32 Y C 1.363 177.074 175.900 -0.315 0.000 0.967 32 Y CA -1.117 56.879 58.100 -0.175 0.000 1.126 32 Y CB -0.281 38.088 38.460 -0.153 0.000 1.155 32 Y HN -0.226 nan 8.280 nan 0.000 0.628 33 K N -0.027 120.212 120.400 -0.269 0.000 2.147 33 K HA -0.166 4.161 4.320 0.011 0.000 0.205 33 K C 0.910 177.467 176.600 -0.071 0.000 1.049 33 K CA 1.840 57.922 56.287 -0.341 0.000 0.936 33 K CB 0.058 32.395 32.500 -0.270 0.000 0.722 33 K HN 0.498 nan 8.250 nan 0.000 0.446 34 D N 0.127 120.480 120.400 -0.077 0.000 2.349 34 D HA -0.090 4.556 4.640 0.011 0.000 0.224 34 D C 1.337 177.570 176.300 -0.111 0.000 1.029 34 D CA 0.856 54.821 54.000 -0.058 0.000 0.879 34 D CB -0.332 40.438 40.800 -0.050 0.000 0.906 34 D HN 0.177 nan 8.370 nan 0.000 0.528 35 T N -3.959 110.478 114.554 -0.195 0.000 3.081 35 T HA 0.400 4.757 4.350 0.011 0.000 0.250 35 T C 1.942 176.556 174.700 -0.142 0.000 1.100 35 T CA 0.295 62.188 62.100 -0.345 0.000 1.038 35 T CB 0.056 68.359 68.868 -0.942 0.000 0.962 35 T HN 0.130 nan 8.240 nan 0.000 0.516 36 A N 2.791 125.614 122.820 0.004 0.000 1.903 36 A HA -0.139 4.188 4.320 0.011 0.000 0.219 36 A C 2.682 180.241 177.584 -0.042 0.000 1.191 36 A CA 2.432 54.499 52.037 0.050 0.000 0.638 36 A CB -1.280 17.790 19.000 0.118 0.000 0.823 36 A HN 0.799 nan 8.150 nan 0.000 0.451 37 S N -2.068 113.611 115.700 -0.034 0.000 2.522 37 S HA -0.023 4.454 4.470 0.011 0.000 0.227 37 S C 1.529 176.105 174.600 -0.039 0.000 0.986 37 S CA 1.492 59.670 58.200 -0.037 0.000 0.929 37 S CB -0.410 62.777 63.200 -0.021 0.000 0.769 37 S HN 0.504 nan 8.310 nan 0.000 0.529 38 T N 1.773 116.304 114.554 -0.038 0.000 3.044 38 T HA 0.414 4.771 4.350 0.011 0.000 0.237 38 T C 2.246 176.947 174.700 0.001 0.000 1.001 38 T CA 0.624 62.729 62.100 0.008 0.000 1.160 38 T CB -0.566 68.339 68.868 0.061 0.000 0.889 38 T HN 0.501 nan 8.240 nan 0.000 0.442 39 A N 1.303 124.093 122.820 -0.050 0.000 1.898 39 A HA 0.060 4.387 4.320 0.011 0.000 0.216 39 A C 2.221 179.539 177.584 -0.444 0.000 1.181 39 A CA 1.131 53.072 52.037 -0.160 0.000 0.620 39 A CB -0.783 18.014 19.000 -0.338 0.000 0.819 39 A HN 0.485 nan 8.150 nan 0.000 0.442 40 I N -0.107 120.254 120.570 -0.348 0.000 2.202 40 I HA -0.126 4.051 4.170 0.011 0.000 0.242 40 I C -0.631 175.323 176.117 -0.272 0.000 1.091 40 I CA 1.145 62.259 61.300 -0.310 0.000 1.368 40 I CB -1.117 36.776 38.000 -0.178 0.000 1.058 40 I HN 0.198 nan 8.210 nan 0.000 0.410 41 P HA -0.127 nan 4.420 nan 0.000 0.218 41 P C 1.461 178.648 177.300 -0.188 0.000 1.149 41 P CA 1.604 64.606 63.100 -0.163 0.000 0.817 41 P CB -0.029 31.611 31.700 -0.101 0.000 0.785 42 A N -0.527 122.172 122.820 -0.201 0.000 1.933 42 A HA -0.176 4.151 4.320 0.011 0.000 0.218 42 A C 2.206 179.522 177.584 -0.446 0.000 1.175 42 A CA 1.399 53.324 52.037 -0.187 0.000 0.628 42 A CB -1.632 17.376 19.000 0.014 0.000 0.814 42 A HN 0.117 nan 8.150 nan 0.000 0.444 43 I N -0.238 119.881 120.570 -0.751 0.000 2.226 43 I HA -0.292 3.884 4.170 0.011 0.000 0.245 43 I C 2.961 178.840 176.117 -0.396 0.000 1.100 43 I CA 1.085 61.901 61.300 -0.807 0.000 1.374 43 I CB -0.299 37.223 38.000 -0.797 0.000 1.057 43 I HN 0.356 nan 8.210 nan 0.000 0.413 44 A N 0.381 123.022 122.820 -0.299 0.000 1.933 44 A HA -0.236 4.091 4.320 0.011 0.000 0.218 44 A C 2.153 179.641 177.584 -0.160 0.000 1.175 44 A CA 1.703 53.617 52.037 -0.205 0.000 0.628 44 A CB -0.619 18.268 19.000 -0.190 0.000 0.814 44 A HN 0.473 nan 8.150 nan 0.000 0.444 45 E N -0.241 119.869 120.200 -0.150 0.000 2.265 45 E HA -0.168 4.188 4.350 0.011 0.000 0.196 45 E C 1.581 178.136 176.600 -0.074 0.000 0.996 45 E CA 0.944 57.290 56.400 -0.090 0.000 0.832 45 E CB -0.054 29.612 29.700 -0.058 0.000 0.756 45 E HN 0.587 nan 8.360 nan 0.000 0.491 46 Q N -0.747 118.989 119.800 -0.107 0.000 2.444 46 Q HA 0.049 4.396 4.340 0.011 0.000 0.206 46 Q C 1.296 177.234 176.000 -0.104 0.000 0.948 46 Q CA 0.873 56.621 55.803 -0.092 0.000 0.946 46 Q CB 0.969 29.661 28.738 -0.076 0.000 1.027 46 Q HN 0.411 nan 8.270 nan 0.000 0.513 47 G N 0.453 109.193 108.800 -0.100 0.000 2.159 47 G HA2 -0.239 3.728 3.960 0.011 0.000 0.227 47 G HA3 -0.239 3.728 3.960 0.011 0.000 0.227 47 G C 0.317 175.160 174.900 -0.095 0.000 0.986 47 G CA -0.023 45.026 45.100 -0.085 0.000 0.651 47 G HN 0.588 nan 8.290 nan 0.000 0.523 48 A N 0.515 123.267 122.820 -0.114 0.000 2.520 48 A HA 0.507 4.833 4.320 0.011 0.000 0.245 48 A C 1.319 178.857 177.584 -0.077 0.000 1.072 48 A CA 0.971 52.940 52.037 -0.114 0.000 0.761 48 A CB 0.175 19.099 19.000 -0.127 0.000 1.004 48 A HN 1.155 nan 8.150 nan 0.000 0.499 49 N N 0.862 119.534 118.700 -0.046 0.000 2.353 49 N HA 0.066 4.812 4.740 0.011 0.000 0.185 49 N C -0.320 175.310 175.510 0.201 0.000 1.098 49 N CA 0.702 53.811 53.050 0.098 0.000 0.872 49 N CB 0.342 38.932 38.487 0.172 0.000 0.970 49 N HN 0.357 nan 8.380 nan 0.000 0.467 50 T N 0.612 115.218 114.554 0.086 0.000 3.041 50 T HA 0.406 4.762 4.350 0.011 0.000 0.321 50 T C -1.245 173.477 174.700 0.036 0.000 1.184 50 T CA -0.658 61.512 62.100 0.116 0.000 1.050 50 T CB 1.973 70.922 68.868 0.135 0.000 1.159 50 T HN 0.166 nan 8.240 nan 0.000 0.469 51 I N 2.278 122.872 120.570 0.040 0.000 2.433 51 I HA 0.626 4.803 4.170 0.011 0.000 0.292 51 I C -0.348 175.813 176.117 0.075 0.000 1.001 51 I CA -1.117 60.198 61.300 0.026 0.000 1.119 51 I CB 1.326 39.311 38.000 -0.024 0.000 1.289 51 I HN 0.505 nan 8.210 nan 0.000 0.438 52 R N 8.043 128.606 120.500 0.107 0.000 2.229 52 R HA 0.557 4.904 4.340 0.011 0.000 0.332 52 R C -1.445 174.941 176.300 0.143 0.000 0.989 52 R CA -0.462 55.726 56.100 0.147 0.000 0.842 52 R CB 0.770 31.194 30.300 0.207 0.000 1.119 52 R HN 0.630 nan 8.270 nan 0.000 0.456 53 I N 5.377 126.025 120.570 0.131 0.000 2.328 53 I HA 0.186 4.362 4.170 0.011 0.000 0.287 53 I C -0.195 175.974 176.117 0.086 0.000 1.012 53 I CA -1.031 60.324 61.300 0.091 0.000 1.195 53 I CB 1.877 39.908 38.000 0.052 0.000 1.350 53 I HN 0.312 nan 8.210 nan 0.000 0.464 54 V N 7.858 127.762 119.914 -0.016 0.000 2.446 54 V HA 0.159 4.285 4.120 0.011 0.000 0.276 54 V C 0.376 176.388 176.094 -0.136 0.000 1.030 54 V CA 0.138 62.371 62.300 -0.111 0.000 1.033 54 V CB 0.101 31.620 31.823 -0.506 0.000 0.993 54 V HN 0.481 nan 8.190 nan 0.000 0.477 55 L N 3.920 125.131 121.223 -0.020 0.000 2.322 55 L HA 0.628 4.974 4.340 0.011 0.000 0.269 55 L C 0.217 177.018 176.870 -0.114 0.000 1.012 55 L CA -0.333 54.486 54.840 -0.034 0.000 0.815 55 L CB 2.053 44.131 42.059 0.032 0.000 1.295 55 L HN 0.573 nan 8.230 nan 0.000 0.438 56 S N -0.314 115.306 115.700 -0.134 0.000 2.454 56 S HA 0.225 4.702 4.470 0.011 0.000 0.306 56 S C 0.027 174.390 174.600 -0.395 0.000 1.100 56 S CA -0.748 57.395 58.200 -0.096 0.000 1.087 56 S CB 1.028 64.300 63.200 0.119 0.000 1.019 56 S HN 0.715 nan 8.310 nan 0.000 0.480 57 D N 2.911 122.995 120.400 -0.526 0.000 2.319 57 D HA 0.210 4.857 4.640 0.011 0.000 0.230 57 D C 1.293 177.484 176.300 -0.181 0.000 1.094 57 D CA 0.583 54.198 54.000 -0.642 0.000 0.856 57 D CB -0.424 39.950 40.800 -0.710 0.000 0.915 57 D HN 0.903 nan 8.370 nan 0.000 0.517 58 G N -0.612 108.136 108.800 -0.086 0.000 2.199 58 G HA2 -0.300 3.667 3.960 0.011 0.000 0.254 58 G HA3 -0.300 3.667 3.960 0.011 0.000 0.254 58 G C 1.240 176.098 174.900 -0.070 0.000 0.982 58 G CA 0.378 45.459 45.100 -0.031 0.000 0.632 58 G HN 0.662 nan 8.290 nan 0.000 0.529 59 G N -0.433 108.304 108.800 -0.106 0.000 2.421 59 G HA2 0.003 3.969 3.960 0.011 0.000 0.216 59 G HA3 0.003 3.969 3.960 0.011 0.000 0.216 59 G C 1.516 176.271 174.900 -0.241 0.000 1.171 59 G CA 1.768 46.783 45.100 -0.142 0.000 0.775 59 G HN 0.587 nan 8.290 nan 0.000 0.543 60 Q N -2.364 117.186 119.800 -0.416 0.000 2.431 60 Q HA 0.167 4.514 4.340 0.011 0.000 0.244 60 Q C 0.498 175.982 176.000 -0.860 0.000 0.880 60 Q CA -0.098 55.204 55.803 -0.834 0.000 0.954 60 Q CB 0.834 28.624 28.738 -1.581 0.000 1.105 60 Q HN 0.457 nan 8.270 nan 0.000 0.558 61 W N 0.946 122.307 121.300 0.101 0.000 3.349 61 W HA 0.378 5.044 4.660 0.010 0.000 0.325 61 W C -0.060 176.485 176.519 0.044 0.000 1.198 61 W CA -0.816 56.601 57.345 0.119 0.000 0.985 61 W CB 0.111 29.728 29.460 0.262 0.000 1.556 61 W HN -0.120 nan 8.180 nan 0.000 0.610 62 E N 2.324 122.687 120.200 0.272 0.000 2.265 62 E HA 0.013 4.370 4.350 0.011 0.000 0.272 62 E C 0.020 176.676 176.600 0.092 0.000 1.067 62 E CA -0.011 56.466 56.400 0.127 0.000 0.900 62 E CB 0.628 30.383 29.700 0.091 0.000 1.017 62 E HN 0.200 nan 8.360 nan 0.000 0.431 63 K N 4.275 124.716 120.400 0.069 0.000 2.511 63 K HA -0.074 4.253 4.320 0.011 0.000 0.280 63 K C -0.632 176.026 176.600 0.095 0.000 1.008 63 K CA 0.218 56.545 56.287 0.068 0.000 1.050 63 K CB 0.419 32.967 32.500 0.081 0.000 0.889 63 K HN 0.424 nan 8.250 nan 0.000 0.484 64 D N 4.223 124.701 120.400 0.130 0.000 2.316 64 D HA 0.016 4.662 4.640 0.011 0.000 0.245 64 D C -0.234 176.189 176.300 0.205 0.000 1.171 64 D CA -0.177 53.930 54.000 0.179 0.000 0.856 64 D CB 1.024 41.954 40.800 0.216 0.000 1.090 64 D HN 0.608 nan 8.370 nan 0.000 0.476 65 D N 1.032 121.505 120.400 0.122 0.000 2.398 65 D HA 0.002 4.648 4.640 0.011 0.000 0.247 65 D C 1.328 177.646 176.300 0.031 0.000 1.227 65 D CA -0.601 53.439 54.000 0.068 0.000 0.980 65 D CB 1.095 41.923 40.800 0.047 0.000 1.106 65 D HN 0.267 nan 8.370 nan 0.000 0.493 66 I N -0.392 120.171 120.570 -0.012 0.000 2.361 66 I HA -0.249 3.928 4.170 0.011 0.000 0.251 66 I C 1.002 177.118 176.117 -0.002 0.000 1.133 66 I CA 1.393 62.676 61.300 -0.029 0.000 1.413 66 I CB 0.012 37.986 38.000 -0.044 0.000 1.073 66 I HN 0.270 nan 8.210 nan 0.000 0.424 67 D N -0.024 120.381 120.400 0.009 0.000 2.178 67 D HA -0.132 4.515 4.640 0.011 0.000 0.202 67 D C 2.144 178.456 176.300 0.020 0.000 0.974 67 D CA 1.412 55.420 54.000 0.013 0.000 0.841 67 D CB -0.130 40.679 40.800 0.015 0.000 0.953 67 D HN 0.311 nan 8.370 nan 0.000 0.478 68 T N 0.864 115.439 114.554 0.035 0.000 2.812 68 T HA -0.014 4.343 4.350 0.011 0.000 0.264 68 T C 2.211 176.910 174.700 -0.002 0.000 1.042 68 T CA 0.386 62.514 62.100 0.045 0.000 1.140 68 T CB -0.061 68.875 68.868 0.113 0.000 0.870 68 T HN 0.136 nan 8.240 nan 0.000 0.445 69 I N 0.963 121.542 120.570 0.016 0.000 2.127 69 I HA -0.248 3.928 4.170 0.011 0.000 0.241 69 I C 2.796 178.914 176.117 0.000 0.000 1.075 69 I CA 1.507 62.814 61.300 0.011 0.000 1.334 69 I CB -0.401 37.625 38.000 0.043 0.000 1.040 69 I HN 0.159 nan 8.210 nan 0.000 0.405 70 R N 0.375 120.879 120.500 0.007 0.000 2.103 70 R HA -0.240 4.107 4.340 0.011 0.000 0.242 70 R C 2.296 178.595 176.300 -0.001 0.000 1.142 70 R CA 1.810 57.915 56.100 0.008 0.000 0.960 70 R CB -0.466 29.839 30.300 0.008 0.000 0.858 70 R HN 0.488 nan 8.270 nan 0.000 0.439 71 E N 0.890 121.085 120.200 -0.008 0.000 2.051 71 E HA -0.167 4.190 4.350 0.011 0.000 0.192 71 E C 2.034 178.614 176.600 -0.033 0.000 0.991 71 E CA 1.911 58.303 56.400 -0.013 0.000 0.799 71 E CB 0.104 29.801 29.700 -0.004 0.000 0.748 71 E HN 0.282 nan 8.360 nan 0.000 0.449 72 V N 0.600 120.473 119.914 -0.069 0.000 2.453 72 V HA -0.170 3.957 4.120 0.011 0.000 0.247 72 V C 2.571 178.636 176.094 -0.049 0.000 1.048 72 V CA 1.603 63.844 62.300 -0.099 0.000 1.049 72 V CB -1.051 30.622 31.823 -0.250 0.000 0.672 72 V HN 0.474 nan 8.190 nan 0.000 0.457 73 I N -0.992 119.565 120.570 -0.022 0.000 2.676 73 I HA -0.040 4.137 4.170 0.011 0.000 0.259 73 I C 2.285 178.411 176.117 0.016 0.000 1.194 73 I CA 2.133 63.441 61.300 0.013 0.000 1.473 73 I CB -0.389 37.636 38.000 0.041 0.000 1.096 73 I HN 0.388 nan 8.210 nan 0.000 0.443 74 E N 1.788 121.990 120.200 0.003 0.000 2.112 74 E HA -0.061 4.296 4.350 0.011 0.000 0.190 74 E C 2.155 178.744 176.600 -0.018 0.000 0.979 74 E CA 1.142 57.544 56.400 0.003 0.000 0.814 74 E CB -0.297 29.403 29.700 0.001 0.000 0.762 74 E HN 0.580 nan 8.360 nan 0.000 0.460 75 L N -0.096 121.107 121.223 -0.032 0.000 2.042 75 L HA -0.193 4.154 4.340 0.011 0.000 0.210 75 L C 2.406 179.229 176.870 -0.078 0.000 1.076 75 L CA 1.244 56.052 54.840 -0.054 0.000 0.749 75 L CB -0.520 41.505 42.059 -0.057 0.000 0.893 75 L HN 0.215 nan 8.230 nan 0.000 0.432 76 A N 0.807 123.591 122.820 -0.061 0.000 1.845 76 A HA -0.247 4.080 4.320 0.011 0.000 0.215 76 A C 2.178 179.698 177.584 -0.107 0.000 1.195 76 A CA 1.842 53.834 52.037 -0.075 0.000 0.616 76 A CB -0.664 18.323 19.000 -0.022 0.000 0.832 76 A HN 0.611 nan 8.150 nan 0.000 0.443 77 E N -1.081 119.101 120.200 -0.030 0.000 2.204 77 E HA -0.189 4.167 4.350 0.011 0.000 0.194 77 E C 1.487 178.009 176.600 -0.131 0.000 0.989 77 E CA 1.069 57.474 56.400 0.008 0.000 0.824 77 E CB -0.267 29.552 29.700 0.199 0.000 0.756 77 E HN 0.540 nan 8.360 nan 0.000 0.477 78 Q N 0.324 120.068 119.800 -0.093 0.000 2.451 78 Q HA 0.096 4.443 4.340 0.011 0.000 0.206 78 Q C 0.639 176.543 176.000 -0.160 0.000 0.947 78 Q CA 0.370 56.115 55.803 -0.098 0.000 0.937 78 Q CB 0.177 28.885 28.738 -0.049 0.000 1.025 78 Q HN 0.410 nan 8.270 nan 0.000 0.511 79 N N 0.896 119.464 118.700 -0.219 0.000 2.273 79 N HA 0.062 4.809 4.740 0.011 0.000 0.231 79 N C -0.615 174.661 175.510 -0.391 0.000 1.134 79 N CA -0.037 52.865 53.050 -0.245 0.000 0.856 79 N CB 0.600 38.973 38.487 -0.190 0.000 1.068 79 N HN 0.129 nan 8.380 nan 0.000 0.510 80 K N 0.283 120.255 120.400 -0.712 0.000 3.167 80 K HA -0.152 4.175 4.320 0.011 0.000 0.272 80 K C -0.507 175.511 176.600 -0.969 0.000 1.137 80 K CA 0.731 56.220 56.287 -1.330 0.000 0.800 80 K CB -1.407 30.701 32.500 -0.654 0.000 1.253 80 K HN 0.295 nan 8.250 nan 0.000 0.497 81 M N 0.697 119.912 119.600 -0.642 0.000 2.456 81 M HA 0.313 4.799 4.480 0.011 0.000 0.324 81 M C 0.299 176.667 176.300 0.115 0.000 1.124 81 M CA -1.085 54.126 55.300 -0.149 0.000 0.959 81 M CB 2.196 34.733 32.600 -0.106 0.000 1.692 81 M HN -0.160 nan 8.290 nan 0.000 0.444 82 V N 2.137 122.220 119.914 0.282 0.000 2.715 82 V HA 0.351 4.477 4.120 0.011 0.000 0.299 82 V C 0.344 176.525 176.094 0.145 0.000 1.054 82 V CA -0.424 62.027 62.300 0.251 0.000 1.077 82 V CB 1.113 33.060 31.823 0.206 0.000 0.972 82 V HN 0.926 nan 8.190 nan 0.000 0.484 83 A N 4.970 127.860 122.820 0.117 0.000 2.253 83 A HA 0.647 4.974 4.320 0.011 0.000 0.316 83 A C -0.537 177.081 177.584 0.056 0.000 1.327 83 A CA -0.430 51.653 52.037 0.076 0.000 0.917 83 A CB 0.729 19.769 19.000 0.066 0.000 1.162 83 A HN 0.640 nan 8.150 nan 0.000 0.535 84 V N 4.960 124.910 119.914 0.061 0.000 2.334 84 V HA 0.289 4.416 4.120 0.011 0.000 0.267 84 V C 0.398 176.548 176.094 0.093 0.000 1.040 84 V CA -0.345 61.985 62.300 0.049 0.000 0.866 84 V CB 0.783 32.650 31.823 0.072 0.000 1.019 84 V HN 0.761 nan 8.190 nan 0.000 0.468 85 V N 3.269 123.231 119.914 0.081 0.000 2.567 85 V HA 0.913 5.039 4.120 0.011 0.000 0.289 85 V C -0.317 175.980 176.094 0.339 0.000 1.049 85 V CA -0.479 61.948 62.300 0.212 0.000 0.969 85 V CB 1.400 33.371 31.823 0.246 0.000 0.995 85 V HN 1.024 nan 8.190 nan 0.000 0.471 86 E N 2.786 123.266 120.200 0.467 0.000 2.343 86 E HA 0.675 5.032 4.350 0.011 0.000 0.278 86 E C -1.642 175.218 176.600 0.432 0.000 0.910 86 E CA -0.969 55.750 56.400 0.532 0.000 0.757 86 E CB 2.035 31.973 29.700 0.396 0.000 1.218 86 E HN 0.475 nan 8.360 nan 0.000 0.435 87 V N 2.858 123.004 119.914 0.387 0.000 2.407 87 V HA 0.179 4.305 4.120 0.011 0.000 0.278 87 V C -0.005 176.216 176.094 0.212 0.000 1.037 87 V CA -0.355 61.983 62.300 0.063 0.000 0.900 87 V CB 0.977 32.668 31.823 -0.221 0.000 0.983 87 V HN 0.894 nan 8.190 nan 0.000 0.459 88 H N 1.577 120.746 119.070 0.164 0.000 2.622 88 H HA 0.131 4.694 4.556 0.011 0.000 0.269 88 H C 1.236 176.859 175.328 0.492 0.000 0.977 88 H CA 0.478 56.725 56.048 0.331 0.000 1.179 88 H CB 0.430 30.367 29.762 0.292 0.000 1.458 88 H HN 0.773 nan 8.280 nan 0.000 0.531 89 D N -0.476 120.177 120.400 0.421 0.000 2.363 89 D HA 0.025 4.672 4.640 0.011 0.000 0.220 89 D C 1.378 177.736 176.300 0.097 0.000 0.994 89 D CA 0.825 54.972 54.000 0.246 0.000 0.890 89 D CB 0.313 41.130 40.800 0.029 0.000 0.906 89 D HN 0.396 nan 8.370 nan 0.000 0.530 90 A N 0.051 122.947 122.820 0.127 0.000 2.387 90 A HA 0.131 4.458 4.320 0.011 0.000 0.234 90 A C 0.868 178.498 177.584 0.076 0.000 1.253 90 A CA -0.258 51.857 52.037 0.130 0.000 0.894 90 A CB -0.148 18.976 19.000 0.206 0.000 0.963 90 A HN 0.005 nan 8.150 nan 0.000 0.508 91 T N 0.905 115.482 114.554 0.038 0.000 2.822 91 T HA 0.348 4.704 4.350 0.011 0.000 0.288 91 T C 1.510 175.937 174.700 -0.456 0.000 0.991 91 T CA 1.483 63.516 62.100 -0.112 0.000 1.176 91 T CB 0.171 69.059 68.868 0.035 0.000 0.951 91 T HN 1.367 nan 8.240 nan 0.000 0.526 92 G N 3.875 112.112 108.800 -0.940 0.000 2.212 92 G HA2 -0.286 3.681 3.960 0.011 0.000 0.266 92 G HA3 -0.286 3.681 3.960 0.011 0.000 0.266 92 G C 0.288 174.615 174.900 -0.956 0.000 0.978 92 G CA -0.059 43.898 45.100 -1.904 0.000 0.632 92 G HN 0.714 nan 8.290 nan 0.000 0.537 93 R N 0.359 120.552 120.500 -0.511 0.000 2.390 93 R HA 0.376 4.723 4.340 0.011 0.000 0.291 93 R C 0.330 176.336 176.300 -0.490 0.000 1.070 93 R CA -0.241 55.665 56.100 -0.323 0.000 1.014 93 R CB 0.562 30.816 30.300 -0.077 0.000 1.007 93 R HN 0.057 nan 8.270 nan 0.000 0.466 94 D N 0.267 120.365 120.400 -0.504 0.000 2.249 94 D HA -0.067 4.579 4.640 0.011 0.000 0.205 94 D C 0.635 176.893 176.300 -0.069 0.000 0.962 94 D CA 0.823 54.394 54.000 -0.714 0.000 0.860 94 D CB 0.144 40.473 40.800 -0.784 0.000 0.955 94 D HN 0.319 nan 8.370 nan 0.000 0.505 95 S N 0.490 116.240 115.700 0.082 0.000 2.537 95 S HA 0.008 4.485 4.470 0.011 0.000 0.286 95 S C 1.288 176.141 174.600 0.423 0.000 1.299 95 S CA -0.446 57.879 58.200 0.207 0.000 1.067 95 S CB 1.082 64.345 63.200 0.104 0.000 0.864 95 S HN -0.097 nan 8.310 nan 0.000 0.494 96 R N 3.400 124.100 120.500 0.335 0.000 2.159 96 R HA -0.088 4.259 4.340 0.011 0.000 0.237 96 R C 2.444 178.750 176.300 0.010 0.000 1.131 96 R CA 2.236 58.448 56.100 0.186 0.000 0.982 96 R CB -0.797 29.564 30.300 0.102 0.000 0.868 96 R HN 0.809 nan 8.270 nan 0.000 0.453 97 S N -0.214 115.511 115.700 0.042 0.000 2.382 97 S HA -0.149 4.328 4.470 0.011 0.000 0.228 97 S C 1.424 176.004 174.600 -0.034 0.000 1.027 97 S CA 1.409 59.603 58.200 -0.010 0.000 0.991 97 S CB -0.310 62.891 63.200 0.003 0.000 0.823 97 S HN 0.348 nan 8.310 nan 0.000 0.469 98 D N 1.325 121.734 120.400 0.015 0.000 2.144 98 D HA -0.031 4.615 4.640 0.011 0.000 0.200 98 D C 1.931 178.156 176.300 -0.124 0.000 0.978 98 D CA 1.067 55.067 54.000 0.001 0.000 0.833 98 D CB -0.269 40.602 40.800 0.118 0.000 0.961 98 D HN 0.378 nan 8.370 nan 0.000 0.470 99 L N 1.579 122.588 121.223 -0.356 0.000 2.056 99 L HA -0.113 4.234 4.340 0.011 0.000 0.207 99 L C 1.578 178.224 176.870 -0.373 0.000 1.078 99 L CA 1.630 56.064 54.840 -0.677 0.000 0.749 99 L CB -0.635 40.468 42.059 -1.593 0.000 0.901 99 L HN -0.061 nan 8.230 nan 0.000 0.433 100 N N -0.750 117.782 118.700 -0.279 0.000 2.104 100 N HA -0.252 4.494 4.740 0.011 0.000 0.190 100 N C 1.954 177.399 175.510 -0.108 0.000 1.024 100 N CA 1.266 54.215 53.050 -0.167 0.000 0.853 100 N CB -0.246 38.169 38.487 -0.119 0.000 1.008 100 N HN 0.318 nan 8.380 nan 0.000 0.424 101 R N 0.998 121.437 120.500 -0.100 0.000 2.081 101 R HA -0.096 4.250 4.340 0.011 0.000 0.235 101 R C 2.162 178.407 176.300 -0.092 0.000 1.131 101 R CA 1.373 57.426 56.100 -0.078 0.000 0.960 101 R CB -0.157 30.098 30.300 -0.075 0.000 0.856 101 R HN 0.197 nan 8.270 nan 0.000 0.436 102 A N 0.133 122.880 122.820 -0.121 0.000 1.898 102 A HA -0.093 4.234 4.320 0.011 0.000 0.216 102 A C 2.252 179.768 177.584 -0.114 0.000 1.181 102 A CA 1.475 53.413 52.037 -0.166 0.000 0.620 102 A CB -0.528 18.431 19.000 -0.067 0.000 0.819 102 A HN 0.219 nan 8.150 nan 0.000 0.442 103 V N 0.805 120.725 119.914 0.010 0.000 2.287 103 V HA -0.268 3.859 4.120 0.011 0.000 0.248 103 V C 2.198 178.344 176.094 0.086 0.000 1.053 103 V CA 2.366 64.744 62.300 0.129 0.000 1.027 103 V CB -0.859 30.982 31.823 0.029 0.000 0.646 103 V HN 0.507 nan 8.190 nan 0.000 0.447 104 D N -1.107 119.302 120.400 0.014 0.000 2.123 104 D HA -0.224 4.423 4.640 0.011 0.000 0.196 104 D C 1.903 178.211 176.300 0.013 0.000 0.992 104 D CA 1.659 55.666 54.000 0.012 0.000 0.833 104 D CB -0.367 40.430 40.800 -0.005 0.000 0.954 104 D HN 0.595 nan 8.370 nan 0.000 0.455 105 Y N 0.027 120.222 120.300 -0.174 0.000 2.128 105 Y HA -0.262 4.294 4.550 0.011 0.000 0.284 105 Y C 2.149 177.924 175.900 -0.208 0.000 1.154 105 Y CA 1.776 59.721 58.100 -0.257 0.000 1.149 105 Y CB -0.626 37.572 38.460 -0.437 0.000 0.976 105 Y HN 0.018 nan 8.280 nan 0.000 0.505 106 W N 0.213 121.560 121.300 0.079 0.000 2.338 106 W HA -0.230 4.437 4.660 0.012 0.000 0.304 106 W C 2.349 178.807 176.519 -0.101 0.000 1.212 106 W CA 1.256 58.577 57.345 -0.040 0.000 1.264 106 W CB -0.500 28.961 29.460 0.001 0.000 1.142 106 W HN 0.051 nan 8.180 nan 0.000 0.512 107 I N 0.177 120.830 120.570 0.139 0.000 2.179 107 I HA -0.305 3.871 4.170 0.011 0.000 0.242 107 I C 2.493 178.605 176.117 -0.008 0.000 1.088 107 I CA 1.743 63.078 61.300 0.057 0.000 1.357 107 I CB -0.715 37.310 38.000 0.042 0.000 1.051 107 I HN 0.072 nan 8.210 nan 0.000 0.409 108 E N 0.953 121.118 120.200 -0.058 0.000 2.130 108 E HA -0.242 4.115 4.350 0.011 0.000 0.196 108 E C 1.774 178.294 176.600 -0.133 0.000 0.998 108 E CA 1.280 57.621 56.400 -0.098 0.000 0.806 108 E CB 0.139 29.762 29.700 -0.128 0.000 0.738 108 E HN 0.311 nan 8.360 nan 0.000 0.459 109 M N 0.983 120.468 119.600 -0.191 0.000 2.419 109 M HA 0.066 4.552 4.480 0.011 0.000 0.252 109 M C 1.415 177.684 176.300 -0.051 0.000 1.143 109 M CA 0.355 55.545 55.300 -0.183 0.000 0.985 109 M CB 0.237 32.612 32.600 -0.375 0.000 1.489 109 M HN 0.116 nan 8.290 nan 0.000 0.484 110 K N -0.210 120.183 120.400 -0.013 0.000 2.152 110 K HA -0.168 4.158 4.320 0.011 0.000 0.206 110 K C 0.585 177.201 176.600 0.027 0.000 1.048 110 K CA 1.598 57.900 56.287 0.025 0.000 0.933 110 K CB -0.207 32.313 32.500 0.033 0.000 0.721 110 K HN 0.077 nan 8.250 nan 0.000 0.447 111 D N 1.253 121.658 120.400 0.008 0.000 2.310 111 D HA -0.025 4.622 4.640 0.011 0.000 0.212 111 D C 1.741 178.053 176.300 0.019 0.000 0.965 111 D CA 1.127 55.134 54.000 0.013 0.000 0.879 111 D CB 0.080 40.881 40.800 0.000 0.000 0.921 111 D HN 0.459 nan 8.370 nan 0.000 0.510 112 A N -0.350 122.479 122.820 0.016 0.000 2.119 112 A HA 0.065 4.392 4.320 0.011 0.000 0.216 112 A C 2.041 179.658 177.584 0.055 0.000 1.152 112 A CA 0.525 52.577 52.037 0.026 0.000 0.708 112 A CB -0.111 18.898 19.000 0.015 0.000 0.805 112 A HN 0.205 nan 8.150 nan 0.000 0.460 113 L N -0.966 120.299 121.223 0.069 0.000 2.467 113 L HA 0.303 4.650 4.340 0.011 0.000 0.213 113 L C 0.361 177.392 176.870 0.268 0.000 1.053 113 L CA -0.144 54.768 54.840 0.120 0.000 0.847 113 L CB -0.184 41.836 42.059 -0.065 0.000 1.075 113 L HN 0.142 nan 8.230 nan 0.000 0.479 114 I N 1.191 121.871 120.570 0.184 0.000 2.683 114 I HA 0.021 4.198 4.170 0.011 0.000 0.286 114 I C 1.376 177.527 176.117 0.056 0.000 1.175 114 I CA 1.130 62.511 61.300 0.134 0.000 1.429 114 I CB 0.409 38.453 38.000 0.075 0.000 1.371 114 I HN 0.429 nan 8.210 nan 0.000 0.569 115 G N 4.931 113.724 108.800 -0.010 0.000 2.195 115 G HA2 -0.233 3.733 3.960 0.011 0.000 0.246 115 G HA3 -0.233 3.733 3.960 0.011 0.000 0.246 115 G C 0.699 175.579 174.900 -0.032 0.000 0.984 115 G CA -0.304 44.777 45.100 -0.032 0.000 0.633 115 G HN 0.569 nan 8.290 nan 0.000 0.525 116 K N 0.257 120.660 120.400 0.005 0.000 2.514 116 K HA 0.300 4.627 4.320 0.011 0.000 0.207 116 K C 1.147 177.752 176.600 0.009 0.000 1.035 116 K CA 0.137 56.449 56.287 0.042 0.000 1.113 116 K CB 0.799 33.371 32.500 0.120 0.000 0.846 116 K HN 0.394 nan 8.250 nan 0.000 0.491 117 E N 0.713 120.804 120.200 -0.182 0.000 2.418 117 E HA -0.106 4.250 4.350 0.011 0.000 0.197 117 E C 0.627 177.190 176.600 -0.062 0.000 1.026 117 E CA 0.821 57.052 56.400 -0.282 0.000 0.862 117 E CB 0.111 29.541 29.700 -0.451 0.000 0.799 117 E HN 0.164 nan 8.360 nan 0.000 0.518 118 D N -1.056 119.271 120.400 -0.122 0.000 2.347 118 D HA -0.031 4.616 4.640 0.011 0.000 0.213 118 D C 1.292 177.470 176.300 -0.203 0.000 0.985 118 D CA 1.286 55.122 54.000 -0.275 0.000 0.879 118 D CB 0.241 40.857 40.800 -0.306 0.000 0.919 118 D HN 0.306 nan 8.370 nan 0.000 0.526 119 T N -3.456 111.131 114.554 0.054 0.000 3.087 119 T HA 0.325 4.682 4.350 0.011 0.000 0.283 119 T C 0.190 175.038 174.700 0.246 0.000 0.956 119 T CA -0.283 61.919 62.100 0.170 0.000 0.894 119 T CB 0.405 69.359 68.868 0.144 0.000 1.160 119 T HN -0.179 nan 8.240 nan 0.000 0.532 120 V N 1.752 121.814 119.914 0.246 0.000 2.760 120 V HA 0.600 4.727 4.120 0.011 0.000 0.309 120 V C -0.954 175.231 176.094 0.152 0.000 1.077 120 V CA -1.042 61.362 62.300 0.173 0.000 0.910 120 V CB 2.134 34.056 31.823 0.165 0.000 1.008 120 V HN 0.392 nan 8.190 nan 0.000 0.424 121 I N 4.770 125.331 120.570 -0.015 0.000 2.509 121 I HA 0.524 4.700 4.170 0.011 0.000 0.293 121 I C -0.771 175.242 176.117 -0.173 0.000 1.020 121 I CA -0.577 60.661 61.300 -0.103 0.000 1.088 121 I CB 2.273 40.138 38.000 -0.226 0.000 1.267 121 I HN 0.444 nan 8.210 nan 0.000 0.430 122 I N 5.325 125.728 120.570 -0.279 0.000 2.306 122 I HA 0.212 4.389 4.170 0.011 0.000 0.288 122 I C 0.150 176.042 176.117 -0.375 0.000 1.036 122 I CA -0.215 60.768 61.300 -0.529 0.000 1.221 122 I CB 0.681 38.132 38.000 -0.915 0.000 1.385 122 I HN 0.567 nan 8.210 nan 0.000 0.472 123 N N 6.544 125.128 118.700 -0.194 0.000 2.439 123 N HA 0.235 4.982 4.740 0.011 0.000 0.243 123 N C 1.140 176.734 175.510 0.139 0.000 1.088 123 N CA -0.304 52.750 53.050 0.007 0.000 0.940 123 N CB 0.822 39.390 38.487 0.135 0.000 1.180 123 N HN 0.600 nan 8.380 nan 0.000 0.505 124 I N 2.486 123.118 120.570 0.102 0.000 2.118 124 I HA -0.205 3.971 4.170 0.011 0.000 0.241 124 I C 0.854 177.311 176.117 0.568 0.000 1.070 124 I CA 0.960 62.438 61.300 0.295 0.000 1.327 124 I CB -0.093 38.072 38.000 0.274 0.000 1.034 124 I HN 0.500 nan 8.210 nan 0.000 0.405 125 A N 0.446 123.525 122.820 0.432 0.000 2.488 125 A HA 0.272 4.599 4.320 0.011 0.000 0.295 125 A C -0.427 177.365 177.584 0.346 0.000 1.045 125 A CA -0.624 51.637 52.037 0.374 0.000 0.703 125 A CB 0.639 19.824 19.000 0.308 0.000 1.271 125 A HN 0.228 nan 8.150 nan 0.000 0.400 126 N N 2.181 121.045 118.700 0.272 0.000 2.374 126 N HA -0.025 4.721 4.740 0.011 0.000 0.269 126 N C -0.186 175.413 175.510 0.149 0.000 1.310 126 N CA 1.109 54.276 53.050 0.194 0.000 0.877 126 N CB 0.182 38.630 38.487 -0.064 0.000 1.096 126 N HN 0.771 nan 8.380 nan 0.000 0.484 127 E N 1.318 121.614 120.200 0.159 0.000 2.440 127 E HA -0.268 4.089 4.350 0.011 0.000 0.246 127 E C -0.841 175.795 176.600 0.061 0.000 1.165 127 E CA 0.277 56.720 56.400 0.072 0.000 0.726 127 E CB -1.246 28.491 29.700 0.061 0.000 1.271 127 E HN 0.563 nan 8.360 nan 0.000 0.397 128 W N 0.902 122.272 121.300 0.117 0.000 2.210 128 W HA 0.226 4.892 4.660 0.010 0.000 0.330 128 W C 0.234 176.904 176.519 0.252 0.000 1.334 128 W CA 0.503 57.921 57.345 0.122 0.000 1.227 128 W CB 0.243 29.810 29.460 0.179 0.000 1.178 128 W HN 0.222 nan 8.180 nan 0.000 0.560 129 Y N 4.569 124.161 120.300 -1.180 0.000 2.924 129 Y HA -0.179 4.379 4.550 0.013 0.000 0.085 129 Y C 1.219 176.827 175.900 -0.486 0.000 2.077 129 Y CA 0.667 58.166 58.100 -1.002 0.000 1.050 129 Y CB -0.985 36.858 38.460 -1.029 0.000 1.711 129 Y HN 0.726 nan 8.280 nan 0.000 0.318 130 G N 1.648 110.004 108.800 -0.741 0.000 2.448 130 G HA2 0.025 3.992 3.960 0.011 0.000 0.218 130 G HA3 0.025 3.992 3.960 0.011 0.000 0.218 130 G C 0.673 175.550 174.900 -0.037 0.000 1.135 130 G CA 0.607 45.370 45.100 -0.561 0.000 0.784 130 G HN 0.483 nan 8.290 nan 0.000 0.543 131 S N -0.172 115.385 115.700 -0.239 0.000 2.592 131 S HA 0.229 4.705 4.470 0.011 0.000 0.271 131 S C -0.705 174.066 174.600 0.285 0.000 1.326 131 S CA -0.560 57.642 58.200 0.002 0.000 1.024 131 S CB 0.597 63.733 63.200 -0.106 0.000 0.921 131 S HN 0.300 nan 8.310 nan 0.000 0.527 132 W N 2.875 124.041 121.300 -0.223 0.000 2.081 132 W HA 0.342 5.009 4.660 0.012 0.000 0.433 132 W C 0.253 176.545 176.519 -0.379 0.000 0.876 132 W CA -0.788 56.177 57.345 -0.634 0.000 1.631 132 W CB -0.973 27.836 29.460 -1.084 0.000 1.757 132 W HN 0.445 nan 8.180 nan 0.000 0.298 133 D N 0.117 120.602 120.400 0.141 0.000 2.323 133 D HA 0.210 4.856 4.640 0.011 0.000 0.242 133 D C 1.296 177.652 176.300 0.093 0.000 1.347 133 D CA -0.238 53.850 54.000 0.146 0.000 0.988 133 D CB 0.866 41.764 40.800 0.164 0.000 1.314 133 D HN 0.366 nan 8.370 nan 0.000 0.564 134 G N 1.657 110.589 108.800 0.220 0.000 2.422 134 G HA2 -0.234 3.732 3.960 0.011 0.000 0.218 134 G HA3 -0.234 3.732 3.960 0.011 0.000 0.218 134 G C 1.340 176.067 174.900 -0.289 0.000 1.146 134 G CA 1.083 46.289 45.100 0.176 0.000 0.769 134 G HN 0.481 nan 8.290 nan 0.000 0.547 135 S N 0.690 116.070 115.700 -0.534 0.000 2.355 135 S HA 0.070 4.546 4.470 0.011 0.000 0.222 135 S C 2.755 177.158 174.600 -0.329 0.000 1.031 135 S CA 1.610 59.400 58.200 -0.682 0.000 0.993 135 S CB -0.482 62.529 63.200 -0.314 0.000 0.859 135 S HN 0.523 nan 8.310 nan 0.000 0.453 136 A N 0.359 123.015 122.820 -0.275 0.000 1.902 136 A HA -0.100 4.226 4.320 0.011 0.000 0.217 136 A C 1.897 179.241 177.584 -0.400 0.000 1.181 136 A CA 1.624 53.457 52.037 -0.340 0.000 0.623 136 A CB -1.364 17.361 19.000 -0.458 0.000 0.818 136 A HN 0.880 nan 8.150 nan 0.000 0.443 137 W N 0.821 121.701 121.300 -0.701 0.000 2.333 137 W HA -0.170 4.496 4.660 0.011 0.000 0.316 137 W C 2.365 178.966 176.519 0.137 0.000 1.215 137 W CA 2.440 59.603 57.345 -0.303 0.000 1.278 137 W CB -0.384 28.985 29.460 -0.150 0.000 1.154 137 W HN 0.340 nan 8.180 nan 0.000 0.486 138 A N 0.482 123.321 122.820 0.031 0.000 1.883 138 A HA -0.251 4.075 4.320 0.011 0.000 0.217 138 A C 1.733 179.250 177.584 -0.112 0.000 1.186 138 A CA 2.234 54.174 52.037 -0.161 0.000 0.624 138 A CB -1.202 17.786 19.000 -0.020 0.000 0.822 138 A HN 0.354 nan 8.150 nan 0.000 0.444 139 D N -0.332 120.016 120.400 -0.087 0.000 2.182 139 D HA -0.090 4.557 4.640 0.011 0.000 0.201 139 D C 2.034 178.289 176.300 -0.074 0.000 0.986 139 D CA 1.386 55.352 54.000 -0.057 0.000 0.847 139 D CB -0.675 40.101 40.800 -0.041 0.000 0.942 139 D HN 0.451 nan 8.370 nan 0.000 0.467 140 G N -0.322 108.438 108.800 -0.068 0.000 2.433 140 G HA2 -0.279 3.687 3.960 0.011 0.000 0.216 140 G HA3 -0.279 3.687 3.960 0.011 0.000 0.216 140 G C 1.365 175.982 174.900 -0.471 0.000 1.186 140 G CA 0.521 45.453 45.100 -0.279 0.000 0.779 140 G HN 0.273 nan 8.290 nan 0.000 0.543 141 Y N 0.562 120.716 120.300 -0.244 0.000 2.314 141 Y HA 0.114 4.670 4.550 0.010 0.000 0.293 141 Y C 2.716 178.513 175.900 -0.171 0.000 1.129 141 Y CA 0.418 58.368 58.100 -0.250 0.000 1.201 141 Y CB -0.222 38.034 38.460 -0.340 0.000 0.999 141 Y HN 0.119 nan 8.280 nan 0.000 0.541 142 I N -0.129 120.429 120.570 -0.021 0.000 2.264 142 I HA -0.312 3.865 4.170 0.011 0.000 0.248 142 I C 2.052 178.145 176.117 -0.040 0.000 1.111 142 I CA 1.939 63.230 61.300 -0.015 0.000 1.382 142 I CB -0.239 37.760 38.000 -0.002 0.000 1.060 142 I HN 0.188 nan 8.210 nan 0.000 0.418 143 D N 0.242 120.595 120.400 -0.077 0.000 2.137 143 D HA -0.136 4.511 4.640 0.011 0.000 0.202 143 D C 2.097 178.344 176.300 -0.089 0.000 0.970 143 D CA 1.422 55.373 54.000 -0.081 0.000 0.837 143 D CB 0.228 40.968 40.800 -0.099 0.000 0.981 143 D HN 0.226 nan 8.370 nan 0.000 0.475 144 V N -1.386 118.452 119.914 -0.125 0.000 2.878 144 V HA 0.109 4.236 4.120 0.011 0.000 0.250 144 V C 2.249 178.313 176.094 -0.050 0.000 1.075 144 V CA 0.479 62.714 62.300 -0.109 0.000 1.096 144 V CB -0.600 31.114 31.823 -0.182 0.000 0.724 144 V HN 0.175 nan 8.190 nan 0.000 0.467 145 I N 0.866 121.419 120.570 -0.029 0.000 2.226 145 I HA -0.080 4.097 4.170 0.011 0.000 0.245 145 I C -0.133 175.962 176.117 -0.037 0.000 1.100 145 I CA 1.656 62.941 61.300 -0.024 0.000 1.374 145 I CB -1.303 36.680 38.000 -0.029 0.000 1.057 145 I HN 0.358 nan 8.210 nan 0.000 0.413 146 P HA -0.148 nan 4.420 nan 0.000 0.220 146 P C 1.193 178.478 177.300 -0.026 0.000 1.148 146 P CA 1.365 64.444 63.100 -0.034 0.000 0.803 146 P CB -0.036 31.646 31.700 -0.030 0.000 0.782 147 K N -0.697 119.688 120.400 -0.025 0.000 2.155 147 K HA -0.001 4.326 4.320 0.011 0.000 0.203 147 K C 2.007 178.606 176.600 -0.002 0.000 1.052 147 K CA 0.945 57.223 56.287 -0.015 0.000 0.948 147 K CB -0.580 31.908 32.500 -0.020 0.000 0.728 147 K HN 0.186 nan 8.250 nan 0.000 0.448 148 L N 0.793 122.016 121.223 0.000 0.000 2.056 148 L HA -0.144 4.202 4.340 0.011 0.000 0.207 148 L C 2.452 179.321 176.870 -0.002 0.000 1.078 148 L CA 0.933 55.779 54.840 0.009 0.000 0.749 148 L CB -0.328 41.726 42.059 -0.008 0.000 0.901 148 L HN 0.090 nan 8.230 nan 0.000 0.433 149 R N 0.167 120.657 120.500 -0.017 0.000 2.096 149 R HA -0.133 4.213 4.340 0.011 0.000 0.235 149 R C 1.758 178.052 176.300 -0.011 0.000 1.127 149 R CA 1.201 57.290 56.100 -0.019 0.000 0.968 149 R CB -1.010 29.270 30.300 -0.035 0.000 0.861 149 R HN 0.367 nan 8.270 nan 0.000 0.440 150 D N 0.604 120.998 120.400 -0.010 0.000 2.219 150 D HA -0.060 4.587 4.640 0.011 0.000 0.205 150 D C 1.449 177.748 176.300 -0.001 0.000 0.970 150 D CA 1.286 55.282 54.000 -0.008 0.000 0.851 150 D CB -0.072 40.722 40.800 -0.009 0.000 0.943 150 D HN 0.205 nan 8.370 nan 0.000 0.488 151 A N -0.362 122.461 122.820 0.006 0.000 2.206 151 A HA 0.354 4.681 4.320 0.011 0.000 0.211 151 A C 1.784 179.378 177.584 0.017 0.000 1.158 151 A CA 1.211 53.256 52.037 0.013 0.000 0.761 151 A CB -0.175 18.839 19.000 0.023 0.000 0.801 151 A HN 0.262 nan 8.150 nan 0.000 0.473 152 G N -1.544 107.264 108.800 0.014 0.000 2.157 152 G HA2 -0.182 3.784 3.960 0.011 0.000 0.239 152 G HA3 -0.182 3.784 3.960 0.011 0.000 0.239 152 G C 0.013 174.937 174.900 0.040 0.000 0.982 152 G CA 0.060 45.170 45.100 0.017 0.000 0.650 152 G HN 0.413 nan 8.290 nan 0.000 0.527 153 L N 1.959 123.215 121.223 0.056 0.000 2.315 153 L HA 0.455 4.802 4.340 0.011 0.000 0.283 153 L C 1.693 178.630 176.870 0.113 0.000 1.089 153 L CA 0.502 55.421 54.840 0.132 0.000 0.833 153 L CB 1.098 43.199 42.059 0.070 0.000 1.170 153 L HN 0.343 nan 8.230 nan 0.000 0.442 154 T N -2.661 111.949 114.554 0.094 0.000 3.085 154 T HA 0.149 4.506 4.350 0.011 0.000 0.264 154 T C 0.592 175.263 174.700 -0.048 0.000 1.019 154 T CA -0.476 61.613 62.100 -0.019 0.000 0.910 154 T CB -0.338 68.485 68.868 -0.075 0.000 1.059 154 T HN 0.420 nan 8.240 nan 0.000 0.542 155 H N 2.209 121.246 119.070 -0.055 0.000 2.852 155 H HA 0.321 4.883 4.556 0.010 0.000 0.362 155 H C 0.688 175.980 175.328 -0.060 0.000 1.122 155 H CA 0.342 56.362 56.048 -0.046 0.000 1.419 155 H CB 0.047 29.753 29.762 -0.094 0.000 1.401 155 H HN 0.058 nan 8.280 nan 0.000 0.609 156 T N 3.417 118.025 114.554 0.091 0.000 2.908 156 T HA 0.120 4.476 4.350 0.011 0.000 0.301 156 T C 0.460 175.126 174.700 -0.058 0.000 1.019 156 T CA -0.010 62.099 62.100 0.016 0.000 1.152 156 T CB -0.069 68.808 68.868 0.016 0.000 0.966 156 T HN 0.229 nan 8.240 nan 0.000 0.540 157 L N 3.758 124.913 121.223 -0.114 0.000 2.322 157 L HA 0.600 4.947 4.340 0.011 0.000 0.279 157 L C 0.172 176.916 176.870 -0.210 0.000 1.036 157 L CA -0.627 54.105 54.840 -0.182 0.000 0.807 157 L CB 1.430 43.374 42.059 -0.192 0.000 1.226 157 L HN 0.499 nan 8.230 nan 0.000 0.433 158 M N 3.488 122.969 119.600 -0.198 0.000 2.243 158 M HA 0.522 5.009 4.480 0.011 0.000 0.324 158 M C -1.713 174.485 176.300 -0.170 0.000 1.031 158 M CA -0.602 54.594 55.300 -0.174 0.000 0.949 158 M CB 1.805 34.365 32.600 -0.067 0.000 1.615 158 M HN 0.310 nan 8.290 nan 0.000 0.430 159 V N 4.510 124.266 119.914 -0.264 0.000 2.378 159 V HA 0.308 4.435 4.120 0.011 0.000 0.288 159 V C -0.786 175.356 176.094 0.081 0.000 1.016 159 V CA -0.797 61.338 62.300 -0.276 0.000 0.840 159 V CB 1.692 33.146 31.823 -0.615 0.000 0.994 159 V HN 0.760 nan 8.190 nan 0.000 0.431 160 D N 3.949 124.464 120.400 0.192 0.000 2.390 160 D HA 0.449 5.096 4.640 0.011 0.000 0.249 160 D C 0.632 177.170 176.300 0.396 0.000 1.144 160 D CA 0.293 54.434 54.000 0.236 0.000 0.880 160 D CB 1.521 42.405 40.800 0.141 0.000 1.182 160 D HN 0.781 nan 8.370 nan 0.000 0.451 161 A N 1.928 124.853 122.820 0.176 0.000 2.583 161 A HA 0.360 4.687 4.320 0.011 0.000 0.231 161 A C 0.802 178.277 177.584 -0.181 0.000 1.065 161 A CA 0.269 52.222 52.037 -0.141 0.000 0.760 161 A CB -0.023 18.846 19.000 -0.219 0.000 1.001 161 A HN 0.661 nan 8.150 nan 0.000 0.509 162 A N 0.528 122.941 122.820 -0.680 0.000 2.387 162 A HA 0.504 4.830 4.320 0.011 0.000 0.251 162 A C 1.663 179.233 177.584 -0.024 0.000 1.113 162 A CA 0.702 52.590 52.037 -0.247 0.000 0.794 162 A CB -0.832 18.017 19.000 -0.251 0.000 1.069 162 A HN 2.856 nan 8.150 nan 0.000 0.506 163 G N -2.282 106.604 108.800 0.144 0.000 2.246 163 G HA2 -0.145 3.821 3.960 0.011 0.000 0.273 163 G HA3 -0.145 3.821 3.960 0.011 0.000 0.273 163 G C 0.188 175.388 174.900 0.500 0.000 1.055 163 G CA 0.605 45.914 45.100 0.347 0.000 0.851 163 G HN 1.874 nan 8.290 nan 0.000 0.500 164 W N -2.255 119.086 121.300 0.069 0.000 5.121 164 W HA -0.065 4.602 4.660 0.011 0.000 0.372 164 W C 1.740 178.283 176.519 0.039 0.000 1.394 164 W CA 1.437 58.820 57.345 0.064 0.000 0.885 164 W CB -1.809 27.704 29.460 0.088 0.000 2.520 164 W HN 2.084 nan 8.180 nan 0.000 1.455 165 G N -1.703 107.154 108.800 0.095 0.000 2.212 165 G HA2 -0.393 3.573 3.960 0.011 0.000 0.266 165 G HA3 -0.393 3.573 3.960 0.011 0.000 0.266 165 G C 0.940 175.874 174.900 0.057 0.000 0.978 165 G CA 0.639 45.703 45.100 -0.061 0.000 0.632 165 G HN 0.508 nan 8.290 nan 0.000 0.537 166 Q N -1.129 118.748 119.800 0.128 0.000 2.220 166 Q HA 0.295 4.641 4.340 0.011 0.000 0.205 166 Q C -0.094 175.811 176.000 -0.158 0.000 0.865 166 Q CA -0.189 55.672 55.803 0.097 0.000 0.960 166 Q CB 0.647 29.550 28.738 0.275 0.000 1.097 166 Q HN 0.544 nan 8.270 nan 0.000 0.493 167 Y N 1.819 121.831 120.300 -0.480 0.000 2.747 167 Y HA 0.287 4.844 4.550 0.011 0.000 0.362 167 Y C -2.151 173.436 175.900 -0.522 0.000 1.026 167 Y CA -3.035 54.579 58.100 -0.810 0.000 1.135 167 Y CB 1.067 38.834 38.460 -1.153 0.000 1.175 167 Y HN -0.013 nan 8.280 nan 0.000 0.643 168 P HA -0.128 nan 4.420 nan 0.000 0.237 168 P C 1.202 178.181 177.300 -0.536 0.000 1.178 168 P CA 0.760 63.601 63.100 -0.431 0.000 0.766 168 P CB 0.510 32.068 31.700 -0.237 0.000 0.876 169 Q N 1.690 121.002 119.800 -0.813 0.000 2.152 169 Q HA -0.179 4.168 4.340 0.011 0.000 0.206 169 Q C 2.214 177.858 176.000 -0.593 0.000 0.985 169 Q CA 2.439 57.801 55.803 -0.734 0.000 0.863 169 Q CB -1.121 27.027 28.738 -0.984 0.000 0.904 169 Q HN 0.329 nan 8.270 nan 0.000 0.422 170 S N -0.678 114.539 115.700 -0.805 0.000 2.374 170 S HA -0.200 4.276 4.470 0.011 0.000 0.227 170 S C 1.938 176.298 174.600 -0.400 0.000 1.037 170 S CA 1.521 59.412 58.200 -0.515 0.000 1.024 170 S CB -0.695 61.932 63.200 -0.956 0.000 0.861 170 S HN 0.483 nan 8.310 nan 0.000 0.456 171 I N 1.394 121.656 120.570 -0.512 0.000 2.286 171 I HA -0.128 4.049 4.170 0.011 0.000 0.245 171 I C 2.772 178.756 176.117 -0.221 0.000 1.104 171 I CA 1.721 62.831 61.300 -0.317 0.000 1.397 171 I CB -0.590 37.204 38.000 -0.344 0.000 1.072 171 I HN 0.364 nan 8.210 nan 0.000 0.417 172 H N 1.300 120.207 119.070 -0.273 0.000 2.319 172 H HA -0.215 4.349 4.556 0.014 0.000 0.299 172 H C 1.715 176.925 175.328 -0.196 0.000 1.092 172 H CA 2.266 58.184 56.048 -0.217 0.000 1.302 172 H CB 0.045 29.680 29.762 -0.212 0.000 1.373 172 H HN 0.239 nan 8.280 nan 0.000 0.497 173 D N -1.103 119.213 120.400 -0.140 0.000 2.183 173 D HA -0.077 4.569 4.640 0.011 0.000 0.205 173 D C 0.801 176.801 176.300 -0.500 0.000 0.962 173 D CA 1.121 54.931 54.000 -0.317 0.000 0.849 173 D CB 0.091 40.726 40.800 -0.275 0.000 0.978 173 D HN 0.527 nan 8.370 nan 0.000 0.488 174 Y N -0.717 119.616 120.300 0.056 0.000 2.563 174 Y HA 0.330 4.886 4.550 0.010 0.000 0.250 174 Y C 2.092 178.097 175.900 0.176 0.000 1.126 174 Y CA -0.305 57.892 58.100 0.161 0.000 1.231 174 Y CB 0.612 39.266 38.460 0.322 0.000 1.288 174 Y HN -0.100 nan 8.280 nan 0.000 0.537 175 G N 0.114 108.990 108.800 0.127 0.000 2.422 175 G HA2 -0.236 3.730 3.960 0.011 0.000 0.218 175 G HA3 -0.236 3.730 3.960 0.011 0.000 0.218 175 G C 1.373 176.295 174.900 0.037 0.000 1.146 175 G CA 0.804 45.832 45.100 -0.121 0.000 0.769 175 G HN 0.369 nan 8.290 nan 0.000 0.547 176 Q N 0.134 119.935 119.800 0.002 0.000 2.170 176 Q HA -0.089 4.258 4.340 0.011 0.000 0.203 176 Q C 2.069 178.182 176.000 0.187 0.000 0.976 176 Q CA 1.287 57.137 55.803 0.078 0.000 0.858 176 Q CB -0.033 28.686 28.738 -0.032 0.000 0.907 176 Q HN 0.349 nan 8.270 nan 0.000 0.433 177 D N -0.125 120.378 120.400 0.172 0.000 2.144 177 D HA -0.110 4.537 4.640 0.011 0.000 0.200 177 D C 1.962 178.378 176.300 0.193 0.000 0.978 177 D CA 0.852 54.962 54.000 0.184 0.000 0.833 177 D CB -0.065 40.868 40.800 0.221 0.000 0.961 177 D HN 0.054 nan 8.370 nan 0.000 0.470 178 V N 0.844 120.896 119.914 0.231 0.000 2.307 178 V HA -0.219 3.907 4.120 0.011 0.000 0.245 178 V C 2.184 178.425 176.094 0.245 0.000 1.045 178 V CA 1.236 63.657 62.300 0.202 0.000 1.024 178 V CB -0.599 31.339 31.823 0.191 0.000 0.651 178 V HN 0.080 nan 8.190 nan 0.000 0.449 179 F N 1.890 121.987 119.950 0.246 0.000 2.126 179 F HA -0.224 4.306 4.527 0.004 0.000 0.299 179 F C 2.312 178.171 175.800 0.097 0.000 1.096 179 F CA 2.011 60.124 58.000 0.188 0.000 1.255 179 F CB -0.306 38.837 39.000 0.238 0.000 0.997 179 F HN 0.209 nan 8.300 nan 0.000 0.479 180 N N 0.676 119.549 118.700 0.289 0.000 2.289 180 N HA -0.121 4.625 4.740 0.011 0.000 0.184 180 N C 1.850 177.383 175.510 0.037 0.000 1.016 180 N CA 1.184 54.327 53.050 0.155 0.000 0.872 180 N CB -0.711 37.874 38.487 0.164 0.000 0.973 180 N HN 0.418 nan 8.380 nan 0.000 0.433 181 A N 0.174 123.012 122.820 0.030 0.000 2.121 181 A HA -0.085 4.242 4.320 0.011 0.000 0.218 181 A C 0.742 178.291 177.584 -0.058 0.000 1.154 181 A CA 0.405 52.440 52.037 -0.005 0.000 0.679 181 A CB -0.185 18.822 19.000 0.012 0.000 0.795 181 A HN 0.115 nan 8.150 nan 0.000 0.458 182 D N 0.028 120.350 120.400 -0.131 0.000 2.336 182 D HA 0.188 4.835 4.640 0.011 0.000 0.249 182 D C -1.474 174.723 176.300 -0.173 0.000 1.213 182 D CA -2.290 51.599 54.000 -0.185 0.000 0.870 182 D CB 1.175 41.779 40.800 -0.327 0.000 1.076 182 D HN 0.098 nan 8.370 nan 0.000 0.483 183 P HA -0.103 nan 4.420 nan 0.000 0.222 183 P C 1.317 178.563 177.300 -0.090 0.000 1.147 183 P CA 0.675 63.727 63.100 -0.080 0.000 0.790 183 P CB 0.378 32.046 31.700 -0.053 0.000 0.780 184 L N -1.097 120.056 121.223 -0.115 0.000 2.591 184 L HA 0.131 4.477 4.340 0.011 0.000 0.228 184 L C 0.521 177.303 176.870 -0.147 0.000 1.133 184 L CA 0.041 54.818 54.840 -0.105 0.000 0.880 184 L CB -0.636 41.373 42.059 -0.085 0.000 1.033 184 L HN -0.121 nan 8.230 nan 0.000 0.450 185 K N 1.701 121.926 120.400 -0.291 0.000 3.257 185 K HA -0.226 4.100 4.320 0.011 0.000 0.270 185 K C -0.118 176.276 176.600 -0.343 0.000 0.984 185 K CA 0.517 56.491 56.287 -0.521 0.000 0.739 185 K CB -1.851 30.572 32.500 -0.128 0.000 1.351 185 K HN 0.345 nan 8.250 nan 0.000 0.463 186 N N 0.729 119.223 118.700 -0.343 0.000 2.664 186 N HA 0.112 4.859 4.740 0.011 0.000 0.287 186 N C -1.602 173.848 175.510 -0.100 0.000 1.869 186 N CA -0.117 52.883 53.050 -0.084 0.000 0.832 186 N CB 0.944 39.411 38.487 -0.034 0.000 1.293 186 N HN 0.077 nan 8.380 nan 0.000 0.498 187 T N 1.642 116.136 114.554 -0.099 0.000 2.848 187 T HA 0.551 4.908 4.350 0.011 0.000 0.285 187 T C 0.167 174.838 174.700 -0.048 0.000 0.995 187 T CA -0.623 61.396 62.100 -0.135 0.000 0.970 187 T CB 1.269 69.975 68.868 -0.270 0.000 0.976 187 T HN 0.346 nan 8.240 nan 0.000 0.441 188 M N 1.341 120.797 119.600 -0.240 0.000 2.821 188 M HA 0.866 5.353 4.480 0.011 0.000 0.304 188 M C -1.621 174.355 176.300 -0.541 0.000 1.233 188 M CA -0.864 54.331 55.300 -0.174 0.000 0.851 188 M CB 1.560 34.159 32.600 -0.002 0.000 1.723 188 M HN 0.358 nan 8.290 nan 0.000 0.493 189 F N -0.361 119.649 119.950 0.099 0.000 2.579 189 F HA 0.725 5.257 4.527 0.009 0.000 0.324 189 F C -0.029 175.836 175.800 0.109 0.000 1.058 189 F CA -0.686 57.381 58.000 0.111 0.000 0.944 189 F CB 2.282 41.364 39.000 0.135 0.000 1.245 189 F HN 0.708 nan 8.300 nan 0.000 0.477 190 S N 1.751 117.630 115.700 0.299 0.000 2.538 190 S HA 0.777 5.253 4.470 0.011 0.000 0.288 190 S C -1.161 173.571 174.600 0.220 0.000 1.108 190 S CA -0.472 57.882 58.200 0.257 0.000 0.971 190 S CB 0.731 64.095 63.200 0.274 0.000 1.041 190 S HN 0.489 nan 8.310 nan 0.000 0.483 191 I N 4.046 124.754 120.570 0.230 0.000 2.441 191 I HA 0.385 4.561 4.170 0.011 0.000 0.295 191 I C -0.233 176.109 176.117 0.375 0.000 0.994 191 I CA -0.681 60.732 61.300 0.188 0.000 1.144 191 I CB 1.613 39.684 38.000 0.119 0.000 1.314 191 I HN 0.657 nan 8.210 nan 0.000 0.445 192 H N 6.866 126.031 119.070 0.159 0.000 2.556 192 H HA 0.425 4.988 4.556 0.011 0.000 0.310 192 H C -0.624 174.746 175.328 0.070 0.000 1.057 192 H CA -0.745 55.391 56.048 0.147 0.000 1.264 192 H CB 1.212 31.127 29.762 0.255 0.000 1.404 192 H HN 0.344 nan 8.280 nan 0.000 0.462 193 M N 4.628 124.252 119.600 0.040 0.000 2.080 193 M HA 0.195 4.682 4.480 0.011 0.000 0.350 193 M C -1.069 175.102 176.300 -0.215 0.000 1.143 193 M CA -0.093 55.207 55.300 -0.001 0.000 1.064 193 M CB 0.321 32.943 32.600 0.037 0.000 1.429 193 M HN 0.605 nan 8.290 nan 0.000 0.418 194 Y N 0.412 120.839 120.300 0.213 0.000 3.303 194 Y HA 0.254 4.811 4.550 0.011 0.000 0.326 194 Y C 1.403 177.382 175.900 0.132 0.000 1.476 194 Y CA -0.553 57.647 58.100 0.167 0.000 0.816 194 Y CB 0.071 38.620 38.460 0.148 0.000 1.213 194 Y HN 0.428 nan 8.280 nan 0.000 0.806 195 E N -0.496 119.868 120.200 0.272 0.000 2.204 195 E HA -0.122 4.234 4.350 0.011 0.000 0.194 195 E C 1.399 178.004 176.600 0.008 0.000 0.989 195 E CA 1.393 57.833 56.400 0.065 0.000 0.824 195 E CB -0.237 29.427 29.700 -0.060 0.000 0.756 195 E HN 0.483 nan 8.360 nan 0.000 0.477 196 Y N -0.150 120.259 120.300 0.183 0.000 2.159 196 Y HA 0.078 4.635 4.550 0.011 0.000 0.285 196 Y C 2.312 178.289 175.900 0.129 0.000 1.106 196 Y CA 1.126 59.337 58.100 0.185 0.000 1.095 196 Y CB -0.630 37.996 38.460 0.276 0.000 1.015 196 Y HN 0.032 nan 8.280 nan 0.000 0.491 197 A N -0.731 122.270 122.820 0.303 0.000 2.167 197 A HA 0.177 4.503 4.320 0.011 0.000 0.214 197 A C 1.923 179.566 177.584 0.098 0.000 1.151 197 A CA 1.371 53.500 52.037 0.154 0.000 0.735 197 A CB -0.903 18.166 19.000 0.115 0.000 0.802 197 A HN 0.460 nan 8.150 nan 0.000 0.467 198 G N -1.548 107.317 108.800 0.109 0.000 3.969 198 G HA2 0.373 4.340 3.960 0.011 0.000 0.291 198 G HA3 0.373 4.340 3.960 0.011 0.000 0.291 198 G C 0.949 175.883 174.900 0.056 0.000 1.016 198 G CA 0.729 45.866 45.100 0.063 0.000 0.819 198 G HN 0.468 nan 8.290 nan 0.000 0.493 199 G N 0.655 109.490 108.800 0.059 0.000 2.471 199 G HA2 0.270 4.236 3.960 0.011 0.000 0.219 199 G HA3 0.270 4.236 3.960 0.011 0.000 0.219 199 G C 0.439 175.348 174.900 0.014 0.000 1.125 199 G CA 1.084 46.203 45.100 0.033 0.000 0.775 199 G HN 0.606 nan 8.290 nan 0.000 0.548 200 D N -3.702 116.703 120.400 0.008 0.000 2.665 200 D HA 0.523 5.170 4.640 0.011 0.000 0.287 200 D C 0.897 177.182 176.300 -0.025 0.000 1.266 200 D CA -0.051 53.945 54.000 -0.007 0.000 0.830 200 D CB 0.734 41.529 40.800 -0.010 0.000 1.356 200 D HN -0.020 nan 8.370 nan 0.000 0.437 201 A N 0.401 123.199 122.820 -0.037 0.000 1.877 201 A HA -0.200 4.127 4.320 0.011 0.000 0.216 201 A C 1.689 179.210 177.584 -0.105 0.000 1.186 201 A CA 1.711 53.708 52.037 -0.067 0.000 0.620 201 A CB -1.019 17.945 19.000 -0.061 0.000 0.822 201 A HN 0.579 nan 8.150 nan 0.000 0.443 202 N N -0.229 118.420 118.700 -0.086 0.000 2.149 202 N HA -0.107 4.640 4.740 0.011 0.000 0.188 202 N C 1.721 177.176 175.510 -0.092 0.000 1.019 202 N CA 1.926 54.917 53.050 -0.098 0.000 0.857 202 N CB -0.804 37.644 38.487 -0.065 0.000 0.997 202 N HN 0.526 nan 8.380 nan 0.000 0.426 203 T N 0.824 115.344 114.554 -0.057 0.000 2.737 203 T HA -0.023 4.333 4.350 0.011 0.000 0.265 203 T C 2.191 176.862 174.700 -0.049 0.000 1.038 203 T CA 0.733 62.810 62.100 -0.038 0.000 1.144 203 T CB -0.326 68.542 68.868 0.000 0.000 0.866 203 T HN -0.045 nan 8.240 nan 0.000 0.434 204 V N 1.800 121.681 119.914 -0.055 0.000 2.252 204 V HA -0.245 3.882 4.120 0.011 0.000 0.249 204 V C 2.643 178.691 176.094 -0.078 0.000 1.056 204 V CA 1.791 64.060 62.300 -0.050 0.000 1.022 204 V CB -0.573 31.218 31.823 -0.054 0.000 0.641 204 V HN 0.412 nan 8.190 nan 0.000 0.445 205 R N -0.032 120.337 120.500 -0.219 0.000 2.075 205 R HA -0.129 4.218 4.340 0.011 0.000 0.232 205 R C 2.649 178.852 176.300 -0.161 0.000 1.126 205 R CA 1.604 57.450 56.100 -0.422 0.000 0.963 205 R CB -0.622 29.224 30.300 -0.757 0.000 0.858 205 R HN 0.550 nan 8.270 nan 0.000 0.435 206 S N 0.975 116.599 115.700 -0.127 0.000 2.383 206 S HA -0.102 4.375 4.470 0.011 0.000 0.227 206 S C 1.627 176.190 174.600 -0.062 0.000 1.026 206 S CA 1.142 59.292 58.200 -0.084 0.000 0.981 206 S CB -0.132 63.013 63.200 -0.090 0.000 0.818 206 S HN 0.263 nan 8.310 nan 0.000 0.472 207 N N 1.425 120.094 118.700 -0.051 0.000 2.188 207 N HA 0.074 4.820 4.740 0.011 0.000 0.184 207 N C 1.721 177.231 175.510 -0.000 0.000 1.018 207 N CA 1.310 54.332 53.050 -0.047 0.000 0.858 207 N CB -0.473 37.989 38.487 -0.041 0.000 0.989 207 N HN 0.487 nan 8.380 nan 0.000 0.426 208 I N 1.173 121.779 120.570 0.060 0.000 2.202 208 I HA -0.237 3.940 4.170 0.011 0.000 0.242 208 I C 1.534 177.714 176.117 0.105 0.000 1.091 208 I CA 1.132 62.503 61.300 0.118 0.000 1.368 208 I CB -0.178 37.964 38.000 0.236 0.000 1.058 208 I HN -0.032 nan 8.210 nan 0.000 0.410 209 D N 0.746 121.221 120.400 0.125 0.000 2.123 209 D HA -0.214 4.432 4.640 0.011 0.000 0.196 209 D C 2.142 178.474 176.300 0.053 0.000 0.992 209 D CA 1.229 55.287 54.000 0.097 0.000 0.833 209 D CB -0.333 40.515 40.800 0.081 0.000 0.954 209 D HN 0.422 nan 8.370 nan 0.000 0.455 210 R N 0.384 120.895 120.500 0.018 0.000 2.280 210 R HA -0.001 4.346 4.340 0.011 0.000 0.207 210 R C 1.353 177.730 176.300 0.129 0.000 1.043 210 R CA 0.743 56.869 56.100 0.043 0.000 1.006 210 R CB -0.018 30.191 30.300 -0.152 0.000 0.885 210 R HN 0.080 nan 8.270 nan 0.000 0.467 211 V N 1.687 121.624 119.914 0.039 0.000 2.521 211 V HA -0.047 4.080 4.120 0.011 0.000 0.239 211 V C 2.325 178.417 176.094 -0.004 0.000 1.053 211 V CA 1.068 63.365 62.300 -0.005 0.000 1.073 211 V CB -0.153 31.668 31.823 -0.003 0.000 0.746 211 V HN 0.444 nan 8.190 nan 0.000 0.476 212 I N -0.759 119.823 120.570 0.019 0.000 2.493 212 I HA -0.119 4.057 4.170 0.011 0.000 0.254 212 I C 1.514 177.630 176.117 -0.001 0.000 1.160 212 I CA 1.713 63.018 61.300 0.008 0.000 1.445 212 I CB -0.548 37.456 38.000 0.007 0.000 1.086 212 I HN 0.184 nan 8.210 nan 0.000 0.433 213 D N 1.092 121.502 120.400 0.016 0.000 2.363 213 D HA -0.060 4.587 4.640 0.011 0.000 0.226 213 D C 1.656 177.943 176.300 -0.021 0.000 1.020 213 D CA 0.570 54.578 54.000 0.012 0.000 0.892 213 D CB -0.095 40.729 40.800 0.040 0.000 0.900 213 D HN 0.503 nan 8.370 nan 0.000 0.531 214 Q N 0.504 120.269 119.800 -0.058 0.000 2.280 214 Q HA 0.010 4.356 4.340 0.011 0.000 0.202 214 Q C -0.309 175.619 176.000 -0.119 0.000 0.903 214 Q CA 0.073 55.801 55.803 -0.126 0.000 0.948 214 Q CB 0.241 28.854 28.738 -0.209 0.000 1.058 214 Q HN 0.185 nan 8.270 nan 0.000 0.493 215 D N 0.655 121.006 120.400 -0.082 0.000 2.689 215 D HA -0.198 4.449 4.640 0.011 0.000 0.237 215 D C -0.624 175.600 176.300 -0.127 0.000 1.148 215 D CA 0.726 54.674 54.000 -0.087 0.000 0.656 215 D CB -1.317 39.429 40.800 -0.089 0.000 1.050 215 D HN 0.288 nan 8.370 nan 0.000 0.426 216 L N -0.501 120.675 121.223 -0.079 0.000 2.342 216 L HA 0.714 5.061 4.340 0.011 0.000 0.271 216 L C 0.698 177.617 176.870 0.082 0.000 1.008 216 L CA -1.018 53.815 54.840 -0.011 0.000 0.818 216 L CB 1.826 43.872 42.059 -0.022 0.000 1.296 216 L HN 0.055 nan 8.230 nan 0.000 0.427 217 A N 2.442 125.360 122.820 0.163 0.000 2.316 217 A HA 0.730 5.057 4.320 0.011 0.000 0.284 217 A C -0.971 176.729 177.584 0.193 0.000 1.115 217 A CA -0.245 51.872 52.037 0.134 0.000 0.812 217 A CB 1.031 20.098 19.000 0.111 0.000 1.064 217 A HN 0.519 nan 8.150 nan 0.000 0.489 218 L N 2.302 123.598 121.223 0.122 0.000 2.464 218 L HA 0.677 5.023 4.340 0.011 0.000 0.266 218 L C -1.051 175.879 176.870 0.099 0.000 0.965 218 L CA -0.412 54.510 54.840 0.137 0.000 0.833 218 L CB 1.909 44.033 42.059 0.110 0.000 1.296 218 L HN 0.682 nan 8.230 nan 0.000 0.405 219 V N 5.689 125.683 119.914 0.133 0.000 2.769 219 V HA 0.598 4.724 4.120 0.011 0.000 0.312 219 V C -0.690 175.528 176.094 0.208 0.000 1.061 219 V CA -0.713 61.672 62.300 0.142 0.000 0.931 219 V CB 2.220 34.120 31.823 0.128 0.000 1.010 219 V HN 0.598 nan 8.190 nan 0.000 0.433 220 I N 6.377 127.092 120.570 0.242 0.000 2.256 220 I HA 0.278 4.454 4.170 0.011 0.000 0.294 220 I C 1.542 177.893 176.117 0.390 0.000 1.127 220 I CA 0.374 61.845 61.300 0.285 0.000 1.247 220 I CB 0.008 38.119 38.000 0.184 0.000 1.460 220 I HN 0.796 nan 8.210 nan 0.000 0.511 221 G N 5.569 114.603 108.800 0.390 0.000 2.572 221 G HA2 -0.013 3.953 3.960 0.011 0.000 0.216 221 G HA3 -0.013 3.953 3.960 0.011 0.000 0.216 221 G C 0.520 175.548 174.900 0.213 0.000 1.133 221 G CA 0.151 45.459 45.100 0.348 0.000 0.791 221 G HN 0.586 nan 8.290 nan 0.000 0.538 222 E N -1.164 119.082 120.200 0.076 0.000 2.366 222 E HA 0.546 4.903 4.350 0.011 0.000 0.278 222 E C -1.471 175.190 176.600 0.101 0.000 0.923 222 E CA -0.903 55.516 56.400 0.031 0.000 0.761 222 E CB 2.454 31.976 29.700 -0.296 0.000 1.231 222 E HN 0.169 nan 8.360 nan 0.000 0.443 223 F N -1.122 118.790 119.950 -0.063 0.000 2.713 223 F HA 0.824 5.358 4.527 0.011 0.000 0.311 223 F C -0.338 175.485 175.800 0.038 0.000 1.141 223 F CA -0.708 57.111 58.000 -0.303 0.000 0.939 223 F CB 0.843 39.782 39.000 -0.102 0.000 1.325 223 F HN 0.533 nan 8.300 nan 0.000 0.453 224 G N -0.330 108.469 108.800 -0.003 0.000 3.257 224 G HA2 0.688 4.654 3.960 0.011 0.000 0.205 224 G HA3 0.688 4.654 3.960 0.011 0.000 0.205 224 G C -1.815 173.020 174.900 -0.108 0.000 1.234 224 G CA -0.306 44.803 45.100 0.015 0.000 0.918 224 G HN 1.289 nan 8.290 nan 0.000 0.602 225 H N -1.954 116.909 119.070 -0.345 0.000 2.966 225 H HA 0.695 5.258 4.556 0.011 0.000 0.330 225 H C -0.447 174.847 175.328 -0.057 0.000 1.292 225 H CA -1.209 54.691 56.048 -0.246 0.000 1.127 225 H CB 0.849 30.303 29.762 -0.513 0.000 1.863 225 H HN 0.350 nan 8.280 nan 0.000 0.543 226 R N 0.986 121.501 120.500 0.025 0.000 2.502 226 R HA 0.045 4.392 4.340 0.011 0.000 0.292 226 R C -0.413 175.817 176.300 -0.116 0.000 0.998 226 R CA 0.239 56.325 56.100 -0.023 0.000 1.056 226 R CB -0.215 30.106 30.300 0.035 0.000 0.939 226 R HN 0.827 nan 8.270 nan 0.000 0.411 227 H N 0.649 119.497 119.070 -0.369 0.000 2.451 227 H HA 0.335 4.898 4.556 0.011 0.000 0.240 227 H C -0.126 174.987 175.328 -0.357 0.000 1.071 227 H CA 0.831 56.541 56.048 -0.563 0.000 1.477 227 H CB 1.142 30.267 29.762 -1.061 0.000 1.376 227 H HN 0.559 nan 8.280 nan 0.000 0.549 232 V N 1.939 121.877 119.914 0.040 0.000 2.569 232 V HA 0.374 4.500 4.120 0.011 0.000 0.301 232 V C -1.109 175.033 176.094 0.080 0.000 1.044 232 V CA -0.720 61.624 62.300 0.073 0.000 0.874 232 V CB 1.483 33.372 31.823 0.110 0.000 1.002 232 V HN 0.475 nan 8.190 nan 0.000 0.424 233 D N 3.867 124.304 120.400 0.061 0.000 2.563 233 D HA 0.105 4.752 4.640 0.011 0.000 0.222 233 D C 1.467 177.798 176.300 0.050 0.000 1.145 233 D CA -0.240 53.789 54.000 0.048 0.000 1.001 233 D CB 0.782 41.592 40.800 0.016 0.000 1.049 233 D HN 0.719 nan 8.370 nan 0.000 0.515 234 E N 1.690 121.963 120.200 0.121 0.000 2.204 234 E HA -0.213 4.144 4.350 0.011 0.000 0.195 234 E C 0.437 177.054 176.600 0.027 0.000 0.990 234 E CA 0.833 57.322 56.400 0.149 0.000 0.821 234 E CB 0.034 29.992 29.700 0.431 0.000 0.750 234 E HN 0.334 nan 8.360 nan 0.000 0.477 235 D N 1.067 121.497 120.400 0.050 0.000 2.117 235 D HA -0.094 4.553 4.640 0.011 0.000 0.197 235 D C 1.800 178.099 176.300 -0.001 0.000 0.987 235 D CA 2.130 56.146 54.000 0.027 0.000 0.829 235 D CB -0.420 40.405 40.800 0.042 0.000 0.961 235 D HN 0.261 nan 8.370 nan 0.000 0.460 236 T N 0.909 115.458 114.554 -0.008 0.000 2.904 236 T HA 0.011 4.367 4.350 0.011 0.000 0.267 236 T C 2.230 176.918 174.700 -0.021 0.000 1.059 236 T CA 0.267 62.364 62.100 -0.005 0.000 1.137 236 T CB -0.017 68.836 68.868 -0.026 0.000 0.879 236 T HN 0.143 nan 8.240 nan 0.000 0.467 237 I N 0.666 121.167 120.570 -0.115 0.000 2.163 237 I HA -0.166 4.011 4.170 0.011 0.000 0.243 237 I C 2.094 178.051 176.117 -0.267 0.000 1.085 237 I CA 1.058 62.210 61.300 -0.246 0.000 1.347 237 I CB -0.337 37.330 38.000 -0.554 0.000 1.044 237 I HN 0.167 nan 8.210 nan 0.000 0.408 238 L N 0.580 121.615 121.223 -0.313 0.000 2.046 238 L HA -0.199 4.147 4.340 0.011 0.000 0.208 238 L C 2.846 179.748 176.870 0.054 0.000 1.077 238 L CA 2.223 56.963 54.840 -0.166 0.000 0.747 238 L CB -1.026 40.940 42.059 -0.154 0.000 0.896 238 L HN 0.364 nan 8.230 nan 0.000 0.432 239 S N -2.017 113.713 115.700 0.049 0.000 2.357 239 S HA -0.231 4.245 4.470 0.011 0.000 0.221 239 S C 2.169 176.848 174.600 0.132 0.000 1.031 239 S CA 0.835 59.091 58.200 0.093 0.000 0.982 239 S CB -1.052 62.198 63.200 0.084 0.000 0.853 239 S HN 0.369 nan 8.310 nan 0.000 0.458 240 Y N 2.700 122.999 120.300 -0.002 0.000 2.293 240 Y HA 0.046 4.602 4.550 0.011 0.000 0.291 240 Y C 2.643 178.555 175.900 0.020 0.000 1.137 240 Y CA 0.899 59.001 58.100 0.002 0.000 1.202 240 Y CB -0.673 37.779 38.460 -0.014 0.000 0.990 240 Y HN 0.299 nan 8.280 nan 0.000 0.537 241 S N -0.096 115.642 115.700 0.064 0.000 2.383 241 S HA -0.237 4.240 4.470 0.011 0.000 0.229 241 S C 1.856 176.457 174.600 0.002 0.000 1.030 241 S CA 1.585 59.815 58.200 0.050 0.000 1.002 241 S CB -0.293 63.067 63.200 0.267 0.000 0.829 241 S HN 0.480 nan 8.310 nan 0.000 0.467 242 E N 1.539 121.767 120.200 0.046 0.000 2.107 242 E HA -0.110 4.246 4.350 0.011 0.000 0.191 242 E C 1.944 178.513 176.600 -0.052 0.000 0.982 242 E CA 1.215 57.625 56.400 0.016 0.000 0.809 242 E CB -0.235 29.505 29.700 0.066 0.000 0.756 242 E HN 0.611 nan 8.360 nan 0.000 0.459 243 E N -0.871 119.275 120.200 -0.090 0.000 2.106 243 E HA -0.134 4.223 4.350 0.011 0.000 0.192 243 E C 1.261 177.734 176.600 -0.213 0.000 0.984 243 E CA 1.693 58.012 56.400 -0.135 0.000 0.806 243 E CB 0.007 29.621 29.700 -0.143 0.000 0.750 243 E HN 0.417 nan 8.360 nan 0.000 0.458 244 T N -4.067 110.300 114.554 -0.311 0.000 3.040 244 T HA 0.297 4.654 4.350 0.011 0.000 0.250 244 T C 1.284 175.880 174.700 -0.173 0.000 1.058 244 T CA 0.394 62.315 62.100 -0.298 0.000 0.988 244 T CB 0.786 69.373 68.868 -0.469 0.000 0.993 244 T HN 0.264 nan 8.240 nan 0.000 0.519 245 G N 1.467 110.183 108.800 -0.139 0.000 2.176 245 G HA2 -0.232 3.735 3.960 0.011 0.000 0.252 245 G HA3 -0.232 3.735 3.960 0.011 0.000 0.252 245 G C 0.048 174.879 174.900 -0.114 0.000 1.024 245 G CA 0.192 45.220 45.100 -0.120 0.000 0.755 245 G HN 0.685 nan 8.290 nan 0.000 0.507 246 T N 0.668 115.168 114.554 -0.089 0.000 2.856 246 T HA 0.576 4.933 4.350 0.011 0.000 0.292 246 T C 1.087 175.765 174.700 -0.038 0.000 0.980 246 T CA 0.375 62.450 62.100 -0.042 0.000 1.091 246 T CB 1.674 70.539 68.868 -0.005 0.000 0.936 246 T HN 0.970 nan 8.240 nan 0.000 0.503 247 G N 2.353 111.125 108.800 -0.048 0.000 2.539 247 G HA2 0.560 4.527 3.960 0.011 0.000 0.258 247 G HA3 0.560 4.527 3.960 0.011 0.000 0.258 247 G C -0.693 174.259 174.900 0.087 0.000 1.202 247 G CA -0.827 44.208 45.100 -0.109 0.000 0.851 247 G HN 0.817 nan 8.290 nan 0.000 0.556 248 W N -0.257 121.050 121.300 0.012 0.000 3.118 248 W HA 0.652 5.318 4.660 0.011 0.000 0.328 248 W C -2.278 174.372 176.519 0.218 0.000 1.239 248 W CA -1.319 56.100 57.345 0.124 0.000 1.176 248 W CB 1.174 30.655 29.460 0.036 0.000 1.433 248 W HN 0.368 nan 8.180 nan 0.000 0.562 249 L N 2.729 124.456 121.223 0.841 0.000 2.504 249 L HA 0.519 4.865 4.340 0.011 0.000 0.265 249 L C 0.267 177.431 176.870 0.490 0.000 0.975 249 L CA -0.736 54.449 54.840 0.574 0.000 0.864 249 L CB 1.378 43.635 42.059 0.331 0.000 1.212 249 L HN 0.603 nan 8.230 nan 0.000 0.416 250 A N 3.031 126.034 122.820 0.305 0.000 2.407 250 A HA 0.309 4.635 4.320 0.011 0.000 0.248 250 A C -0.972 176.633 177.584 0.034 0.000 1.082 250 A CA -0.179 51.672 52.037 -0.311 0.000 0.785 250 A CB 0.614 19.331 19.000 -0.472 0.000 1.020 250 A HN 0.797 nan 8.150 nan 0.000 0.489 251 W N 2.798 124.078 121.300 -0.034 0.000 2.429 251 W HA 0.538 5.205 4.660 0.011 0.000 0.314 251 W C -0.438 176.285 176.519 0.341 0.000 1.062 251 W CA -0.034 57.413 57.345 0.171 0.000 1.211 251 W CB 1.842 31.433 29.460 0.218 0.000 1.305 251 W HN 0.977 nan 8.180 nan 0.000 0.476 252 S N 4.523 120.136 115.700 -0.146 0.000 2.671 252 S HA 0.303 4.779 4.470 0.011 0.000 0.277 252 S C 0.342 174.848 174.600 -0.156 0.000 1.165 252 S CA -0.841 57.044 58.200 -0.525 0.000 0.822 252 S CB 1.747 64.085 63.200 -1.438 0.000 1.150 252 S HN 0.756 nan 8.310 nan 0.000 0.479 253 W N 1.692 122.838 121.300 -0.257 0.000 2.332 253 W HA 0.118 4.784 4.660 0.011 0.000 0.321 253 W C 0.521 176.886 176.519 -0.257 0.000 1.219 253 W CA 1.667 58.907 57.345 -0.176 0.000 1.277 253 W CB -0.132 29.297 29.460 -0.051 0.000 1.161 253 W HN 0.823 nan 8.180 nan 0.000 0.476 254 K N -2.232 117.960 120.400 -0.346 0.000 2.610 254 K HA 0.363 4.689 4.320 0.011 0.000 0.278 254 K C -0.230 176.066 176.600 -0.506 0.000 0.964 254 K CA 0.221 56.070 56.287 -0.730 0.000 0.859 254 K CB 0.992 32.598 32.500 -1.491 0.000 1.434 254 K HN 0.072 nan 8.250 nan 0.000 0.410 255 G N 1.423 109.965 108.800 -0.431 0.000 2.168 255 G HA2 -0.190 3.776 3.960 0.011 0.000 0.197 255 G HA3 -0.190 3.776 3.960 0.011 0.000 0.197 255 G C -0.483 174.501 174.900 0.140 0.000 0.997 255 G CA -0.246 44.727 45.100 -0.212 0.000 0.658 255 G HN 0.550 nan 8.290 nan 0.000 0.513 256 N N 1.591 120.333 118.700 0.070 0.000 2.407 256 N HA 0.310 5.057 4.740 0.011 0.000 0.250 256 N C 1.207 176.809 175.510 0.153 0.000 1.236 256 N CA 0.935 54.082 53.050 0.161 0.000 0.879 256 N CB 0.935 39.531 38.487 0.182 0.000 1.088 256 N HN 0.774 nan 8.380 nan 0.000 0.450 257 S N 0.899 116.703 115.700 0.173 0.000 2.572 257 S HA -0.018 4.459 4.470 0.011 0.000 0.267 257 S C 1.481 176.153 174.600 0.121 0.000 1.361 257 S CA -0.228 58.059 58.200 0.145 0.000 1.009 257 S CB 0.416 63.705 63.200 0.149 0.000 0.888 257 S HN 0.548 nan 8.310 nan 0.000 0.553 258 T N 1.744 116.336 114.554 0.063 0.000 2.685 258 T HA -0.194 4.163 4.350 0.011 0.000 0.268 258 T C 2.049 176.739 174.700 -0.016 0.000 1.034 258 T CA 1.978 64.093 62.100 0.025 0.000 1.149 258 T CB -0.872 68.001 68.868 0.009 0.000 0.860 258 T HN 0.776 nan 8.240 nan 0.000 0.449 259 S N -0.483 115.156 115.700 -0.101 0.000 2.399 259 S HA -0.100 4.377 4.470 0.011 0.000 0.231 259 S C 0.966 175.298 174.600 -0.446 0.000 1.022 259 S CA 0.939 58.937 58.200 -0.336 0.000 0.983 259 S CB -0.387 62.473 63.200 -0.567 0.000 0.803 259 S HN 0.766 nan 8.310 nan 0.000 0.480 260 W N 1.395 122.693 121.300 -0.003 0.000 2.966 260 W HA 0.309 4.976 4.660 0.012 0.000 0.406 260 W C 0.952 177.294 176.519 -0.295 0.000 1.027 260 W CA -0.286 56.950 57.345 -0.181 0.000 1.930 260 W CB 0.189 29.567 29.460 -0.136 0.000 1.144 260 W HN 0.375 nan 8.180 nan 0.000 0.626 261 D N -0.371 120.044 120.400 0.024 0.000 2.371 261 D HA -0.245 4.402 4.640 0.011 0.000 0.221 261 D C 1.532 177.822 176.300 -0.017 0.000 0.986 261 D CA 0.548 54.549 54.000 0.002 0.000 0.899 261 D CB -1.087 39.726 40.800 0.021 0.000 0.902 261 D HN 0.465 nan 8.370 nan 0.000 0.530 262 Y N -0.222 120.041 120.300 -0.061 0.000 2.483 262 Y HA 0.123 4.679 4.550 0.011 0.000 0.291 262 Y C 1.595 177.532 175.900 0.061 0.000 1.143 262 Y CA 0.364 58.423 58.100 -0.069 0.000 1.289 262 Y CB -0.657 37.579 38.460 -0.373 0.000 0.983 262 Y HN -0.019 nan 8.280 nan 0.000 0.556 263 L N 0.317 121.281 121.223 -0.432 0.000 2.558 263 L HA 0.082 4.428 4.340 0.011 0.000 0.225 263 L C -0.054 176.980 176.870 0.274 0.000 1.128 263 L CA 0.027 54.806 54.840 -0.102 0.000 0.868 263 L CB -0.353 41.667 42.059 -0.065 0.000 1.006 263 L HN 0.056 nan 8.230 nan 0.000 0.454 264 D N 0.336 120.806 120.400 0.117 0.000 2.425 264 D HA 0.089 4.735 4.640 0.011 0.000 0.247 264 D C 1.023 177.357 176.300 0.057 0.000 1.147 264 D CA 0.266 54.258 54.000 -0.013 0.000 0.879 264 D CB 1.421 42.119 40.800 -0.169 0.000 1.179 264 D HN -0.003 nan 8.370 nan 0.000 0.456 265 L N 0.769 121.898 121.223 -0.157 0.000 2.375 265 L HA 0.056 4.403 4.340 0.011 0.000 0.215 265 L C 1.106 177.708 176.870 -0.447 0.000 1.108 265 L CA 0.565 55.233 54.840 -0.288 0.000 0.830 265 L CB 0.131 42.008 42.059 -0.304 0.000 0.959 265 L HN 0.166 nan 8.230 nan 0.000 0.457 266 S N -1.145 114.107 115.700 -0.747 0.000 2.526 266 S HA 0.265 4.741 4.470 0.011 0.000 0.293 266 S C 0.605 174.837 174.600 -0.613 0.000 1.092 266 S CA -0.657 57.038 58.200 -0.842 0.000 0.980 266 S CB 1.605 63.816 63.200 -1.649 0.000 1.048 266 S HN 0.160 nan 8.310 nan 0.000 0.483 267 E N 1.390 121.367 120.200 -0.372 0.000 2.106 267 E HA -0.048 4.309 4.350 0.011 0.000 0.192 267 E C 0.008 176.404 176.600 -0.341 0.000 0.984 267 E CA 0.937 57.170 56.400 -0.279 0.000 0.806 267 E CB 0.075 29.694 29.700 -0.134 0.000 0.750 267 E HN 0.772 nan 8.360 nan 0.000 0.458 268 D N -1.772 118.440 120.400 -0.314 0.000 2.350 268 D HA 0.022 4.668 4.640 0.011 0.000 0.238 268 D C -0.062 176.068 176.300 -0.283 0.000 0.989 268 D CA -0.800 53.063 54.000 -0.228 0.000 0.921 268 D CB 0.316 41.131 40.800 0.025 0.000 1.297 268 D HN -0.043 nan 8.370 nan 0.000 0.490 269 W N 0.855 122.149 121.300 -0.010 0.000 2.374 269 W HA 0.030 4.696 4.660 0.011 0.000 0.288 269 W C 2.360 179.051 176.519 0.287 0.000 1.218 269 W CA 1.175 58.597 57.345 0.127 0.000 1.245 269 W CB -0.130 29.388 29.460 0.097 0.000 1.126 269 W HN 0.633 nan 8.180 nan 0.000 0.545 270 A N -0.084 122.952 122.820 0.360 0.000 2.206 270 A HA 0.324 4.651 4.320 0.011 0.000 0.211 270 A C 1.843 179.597 177.584 0.283 0.000 1.158 270 A CA 1.031 53.231 52.037 0.273 0.000 0.761 270 A CB -1.111 17.984 19.000 0.159 0.000 0.801 270 A HN 0.585 nan 8.150 nan 0.000 0.473 271 G N -0.992 107.997 108.800 0.315 0.000 2.179 271 G HA2 -0.301 3.666 3.960 0.011 0.000 0.257 271 G HA3 -0.301 3.666 3.960 0.011 0.000 0.257 271 G C 0.712 175.653 174.900 0.068 0.000 1.010 271 G CA 0.644 45.920 45.100 0.294 0.000 0.736 271 G HN 0.458 nan 8.290 nan 0.000 0.513 272 Q N -0.193 119.568 119.800 -0.064 0.000 2.311 272 Q HA 0.023 4.370 4.340 0.011 0.000 0.203 272 Q C 0.474 176.099 176.000 -0.625 0.000 0.954 272 Q CA 1.042 56.649 55.803 -0.327 0.000 0.885 272 Q CB 0.253 28.745 28.738 -0.411 0.000 0.963 272 Q HN 0.822 nan 8.270 nan 0.000 0.471 273 H N 0.110 119.162 119.070 -0.030 0.000 2.716 273 H HA 0.324 4.887 4.556 0.011 0.000 0.260 273 H C -0.242 175.019 175.328 -0.111 0.000 1.280 273 H CA -0.329 55.684 56.048 -0.058 0.000 1.506 273 H CB 0.285 30.008 29.762 -0.066 0.000 1.514 273 H HN 0.014 nan 8.280 nan 0.000 0.502 274 L N 2.105 123.317 121.223 -0.017 0.000 2.452 274 L HA 0.132 4.479 4.340 0.011 0.000 0.267 274 L C 1.456 178.300 176.870 -0.043 0.000 1.188 274 L CA -0.268 54.526 54.840 -0.076 0.000 0.821 274 L CB 0.740 42.791 42.059 -0.013 0.000 1.102 274 L HN 0.497 nan 8.230 nan 0.000 0.470 275 T N -2.818 111.690 114.554 -0.077 0.000 2.754 275 T HA 0.063 4.420 4.350 0.011 0.000 0.286 275 T C 0.735 175.452 174.700 0.028 0.000 0.997 275 T CA -0.714 61.379 62.100 -0.013 0.000 0.982 275 T CB 0.844 69.721 68.868 0.014 0.000 1.027 275 T HN 0.508 nan 8.240 nan 0.000 0.529 276 D N -0.568 119.865 120.400 0.055 0.000 2.123 276 D HA -0.109 4.538 4.640 0.011 0.000 0.196 276 D C 1.569 177.928 176.300 0.098 0.000 0.992 276 D CA 1.309 55.347 54.000 0.064 0.000 0.833 276 D CB -0.384 40.449 40.800 0.055 0.000 0.954 276 D HN 0.757 nan 8.370 nan 0.000 0.455 277 W N 1.774 122.986 121.300 -0.146 0.000 2.355 277 W HA -0.189 4.478 4.660 0.011 0.000 0.309 277 W C 2.139 178.606 176.519 -0.086 0.000 1.206 277 W CA 1.383 58.603 57.345 -0.208 0.000 1.284 277 W CB -0.397 28.908 29.460 -0.259 0.000 1.145 277 W HN 0.021 nan 8.180 nan 0.000 0.502 278 G N 1.076 109.781 108.800 -0.158 0.000 2.446 278 G HA2 -0.363 3.603 3.960 0.011 0.000 0.217 278 G HA3 -0.363 3.603 3.960 0.011 0.000 0.217 278 G C 1.351 176.185 174.900 -0.109 0.000 1.168 278 G CA 1.300 46.251 45.100 -0.247 0.000 0.771 278 G HN 0.236 nan 8.290 nan 0.000 0.551 279 N N 0.519 119.221 118.700 0.003 0.000 2.104 279 N HA -0.112 4.635 4.740 0.011 0.000 0.190 279 N C 2.248 177.807 175.510 0.082 0.000 1.024 279 N CA 1.254 54.371 53.050 0.111 0.000 0.853 279 N CB -0.293 38.264 38.487 0.117 0.000 1.008 279 N HN 0.270 nan 8.380 nan 0.000 0.424 280 R N 1.297 121.821 120.500 0.040 0.000 2.083 280 R HA 0.003 4.349 4.340 0.011 0.000 0.237 280 R C 1.923 178.219 176.300 -0.006 0.000 1.137 280 R CA 1.116 57.247 56.100 0.051 0.000 0.951 280 R CB -0.643 29.725 30.300 0.114 0.000 0.851 280 R HN 0.117 nan 8.270 nan 0.000 0.434 281 I N 0.112 120.593 120.570 -0.149 0.000 2.252 281 I HA -0.159 4.017 4.170 0.011 0.000 0.245 281 I C 2.168 178.284 176.117 -0.001 0.000 1.102 281 I CA 0.972 62.180 61.300 -0.154 0.000 1.385 281 I CB -0.821 36.938 38.000 -0.402 0.000 1.064 281 I HN 0.055 nan 8.210 nan 0.000 0.414 282 V N 0.200 120.062 119.914 -0.087 0.000 2.302 282 V HA -0.177 3.949 4.120 0.011 0.000 0.243 282 V C 2.111 178.039 176.094 -0.277 0.000 1.036 282 V CA 1.546 63.716 62.300 -0.217 0.000 1.020 282 V CB -0.644 30.951 31.823 -0.381 0.000 0.657 282 V HN 0.416 nan 8.190 nan 0.000 0.453 283 H N -0.670 118.427 119.070 0.044 0.000 2.652 283 H HA 0.367 4.930 4.556 0.011 0.000 0.274 283 H C 1.036 176.392 175.328 0.047 0.000 1.021 283 H CA 0.575 56.648 56.048 0.042 0.000 1.187 283 H CB 0.496 30.274 29.762 0.028 0.000 1.505 283 H HN 0.467 nan 8.280 nan 0.000 0.530 284 G N 0.284 109.166 108.800 0.138 0.000 2.535 284 G HA2 0.442 4.408 3.960 0.011 0.000 0.303 284 G HA3 0.442 4.408 3.960 0.011 0.000 0.303 284 G C -0.255 174.706 174.900 0.102 0.000 1.237 284 G CA -0.128 45.039 45.100 0.111 0.000 0.986 284 G HN 0.300 nan 8.290 nan 0.000 0.494 285 A N 0.199 123.072 122.820 0.088 0.000 2.573 285 A HA 0.349 4.676 4.320 0.011 0.000 0.250 285 A C 0.694 178.339 177.584 0.103 0.000 1.049 285 A CA 1.005 53.092 52.037 0.084 0.000 0.767 285 A CB -0.277 18.764 19.000 0.069 0.000 0.965 285 A HN 0.911 nan 8.150 nan 0.000 0.514 286 D N 0.433 120.903 120.400 0.117 0.000 3.076 286 D HA -0.160 4.487 4.640 0.011 0.000 0.218 286 D C 0.675 177.144 176.300 0.282 0.000 1.156 286 D CA 1.724 55.822 54.000 0.163 0.000 0.921 286 D CB -1.645 39.245 40.800 0.150 0.000 1.113 286 D HN 1.001 nan 8.370 nan 0.000 0.418 287 G N -0.390 108.553 108.800 0.237 0.000 2.510 287 G HA2 0.503 4.470 3.960 0.011 0.000 0.280 287 G HA3 0.503 4.470 3.960 0.011 0.000 0.280 287 G C 1.498 176.550 174.900 0.253 0.000 1.386 287 G CA -0.458 44.838 45.100 0.327 0.000 1.047 287 G HN 0.123 nan 8.290 nan 0.000 0.527 288 L N -0.668 120.673 121.223 0.197 0.000 2.017 288 L HA -0.126 4.221 4.340 0.011 0.000 0.208 288 L C 3.148 180.008 176.870 -0.017 0.000 1.073 288 L CA 1.014 55.869 54.840 0.025 0.000 0.745 288 L CB -0.396 41.654 42.059 -0.014 0.000 0.894 288 L HN 0.376 nan 8.230 nan 0.000 0.432 289 Q N 0.233 120.019 119.800 -0.022 0.000 2.124 289 Q HA -0.216 4.131 4.340 0.011 0.000 0.202 289 Q C 2.033 178.045 176.000 0.020 0.000 0.977 289 Q CA 1.548 57.345 55.803 -0.009 0.000 0.850 289 Q CB -0.157 28.584 28.738 0.005 0.000 0.901 289 Q HN 0.620 nan 8.270 nan 0.000 0.429 290 E N -0.515 119.710 120.200 0.041 0.000 2.158 290 E HA -0.073 4.283 4.350 0.011 0.000 0.191 290 E C 1.612 178.227 176.600 0.026 0.000 0.982 290 E CA 1.501 57.928 56.400 0.044 0.000 0.823 290 E CB 0.268 30.008 29.700 0.067 0.000 0.766 290 E HN 0.446 nan 8.360 nan 0.000 0.468 291 T N -3.026 111.536 114.554 0.013 0.000 2.975 291 T HA 0.112 4.468 4.350 0.011 0.000 0.261 291 T C 0.783 175.428 174.700 -0.092 0.000 0.984 291 T CA -0.398 61.688 62.100 -0.024 0.000 0.911 291 T CB 0.613 69.483 68.868 0.003 0.000 1.127 291 T HN -0.090 nan 8.240 nan 0.000 0.514 292 S N 2.230 117.865 115.700 -0.107 0.000 2.474 292 S HA 0.473 4.950 4.470 0.011 0.000 0.276 292 S C -0.663 173.895 174.600 -0.070 0.000 1.227 292 S CA -0.534 57.578 58.200 -0.147 0.000 1.050 292 S CB -0.100 63.005 63.200 -0.158 0.000 0.939 292 S HN 0.252 nan 8.310 nan 0.000 0.490 293 K N 5.471 125.839 120.400 -0.052 0.000 2.292 293 K HA 0.513 4.839 4.320 0.011 0.000 0.257 293 K C -2.766 173.914 176.600 0.132 0.000 0.940 293 K CA -2.754 53.549 56.287 0.027 0.000 0.811 293 K CB 1.153 33.668 32.500 0.026 0.000 1.120 293 K HN 0.378 nan 8.250 nan 0.000 0.428 294 P HA 0.009 nan 4.420 nan 0.000 0.269 294 P C 0.059 177.562 177.300 0.338 0.000 1.215 294 P CA -0.270 62.986 63.100 0.260 0.000 0.780 294 P CB 0.542 32.359 31.700 0.195 0.000 0.898 295 S N 0.485 116.411 115.700 0.377 0.000 2.558 295 S HA 0.025 4.501 4.470 0.011 0.000 0.288 295 S C 1.553 176.140 174.600 -0.023 0.000 1.318 295 S CA 0.392 58.604 58.200 0.021 0.000 1.056 295 S CB -0.347 62.593 63.200 -0.432 0.000 0.853 295 S HN 0.638 nan 8.310 nan 0.000 0.505 296 T N 2.278 116.783 114.554 -0.081 0.000 3.072 296 T HA -0.035 4.321 4.350 0.011 0.000 0.266 296 T C 1.592 176.180 174.700 -0.188 0.000 1.127 296 T CA 0.999 63.051 62.100 -0.080 0.000 1.107 296 T CB -0.414 68.425 68.868 -0.048 0.000 0.910 296 T HN 0.423 nan 8.240 nan 0.000 0.513 297 V N 0.402 120.079 119.914 -0.396 0.000 2.720 297 V HA -0.037 4.090 4.120 0.011 0.000 0.256 297 V C 1.851 177.668 176.094 -0.462 0.000 1.082 297 V CA 1.387 63.374 62.300 -0.522 0.000 1.101 297 V CB -0.951 30.396 31.823 -0.793 0.000 0.693 297 V HN 0.529 nan 8.190 nan 0.000 0.479 298 F N -0.516 119.385 119.950 -0.081 0.000 2.749 298 F HA 0.341 4.875 4.527 0.012 0.000 0.300 298 F C 1.042 176.819 175.800 -0.038 0.000 1.103 298 F CA 0.475 58.442 58.000 -0.054 0.000 1.342 298 F CB -0.320 38.655 39.000 -0.043 0.000 1.098 298 F HN 0.149 nan 8.300 nan 0.000 0.586 299 T N 0.000 114.614 114.554 0.101 0.000 3.816 299 T HA 0.000 4.357 4.350 0.011 0.000 0.228 299 T CA 0.000 62.136 62.100 0.060 0.000 1.349 299 T CB 0.000 68.884 68.868 0.026 0.000 0.612 299 T HN 0.000 nan 8.240 nan 0.000 0.658