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 2d3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSIKDLHVS VEDKAILRGL SLDVHPGEVH AIMGPNGSGK STLSATLAGR DATA SEQUENCE EDYEVTGGTV EFKGKDLLAL SPEDRAGEGI FMAFQYPVEI PGVSNQFFLQ DATA SEQUENCE TALNAVRSYR GQETLDRFDF QDLMEEKIAL LKMPEDLLTR SVNVGFSGGE DATA SEQUENCE KKRNDILQMA VLEPELCILD ESDSGLDIDA LKVVADGVNS LRDGKRSFII DATA SEQUENCE VTHYQRILDY IKPDYVHVLY QGRIVKSGDF TLVKQLEEQG YGWL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.181 55.300 -0.198 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 2 L N 1.838 123.031 121.223 -0.050 0.000 2.319 2 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 2 L C -0.991 175.822 176.870 -0.094 0.000 1.005 2 L CA 0.114 54.975 54.840 0.035 0.000 0.828 2 L CB 1.725 43.813 42.059 0.048 0.000 1.227 2 L HN 0.239 nan 8.230 nan 0.000 0.415 3 S N 6.064 121.733 115.700 -0.052 0.000 2.530 3 S HA 0.676 5.146 4.470 -0.000 0.000 0.322 3 S C -0.650 173.924 174.600 -0.042 0.000 1.085 3 S CA -0.527 57.632 58.200 -0.067 0.000 1.096 3 S CB 0.335 63.504 63.200 -0.052 0.000 0.988 3 S HN 0.518 nan 8.310 nan 0.000 0.466 4 I N 5.348 125.883 120.570 -0.059 0.000 2.355 4 I HA 0.420 4.590 4.170 -0.000 0.000 0.288 4 I C -0.307 175.786 176.117 -0.041 0.000 0.999 4 I CA -0.507 60.763 61.300 -0.050 0.000 1.163 4 I CB 1.459 39.416 38.000 -0.072 0.000 1.316 4 I HN 0.382 nan 8.210 nan 0.000 0.454 5 K N 5.754 126.141 120.400 -0.022 0.000 2.413 5 K HA 0.300 4.620 4.320 -0.000 0.000 0.257 5 K C -1.104 175.492 176.600 -0.005 0.000 0.946 5 K CA -0.858 55.421 56.287 -0.013 0.000 0.823 5 K CB 1.478 33.978 32.500 0.000 0.000 1.109 5 K HN 0.498 nan 8.250 nan 0.000 0.427 6 D N 1.780 122.168 120.400 -0.020 0.000 2.735 6 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 6 D C -0.659 175.624 176.300 -0.030 0.000 1.175 6 D CA 0.664 54.651 54.000 -0.023 0.000 0.683 6 D CB -0.933 39.898 40.800 0.052 0.000 1.008 6 D HN 0.293 nan 8.370 nan 0.000 0.416 7 L N 1.930 123.094 121.223 -0.098 0.000 2.281 7 L HA 0.259 4.599 4.340 -0.000 0.000 0.285 7 L C -0.037 176.730 176.870 -0.171 0.000 1.074 7 L CA -0.014 54.786 54.840 -0.068 0.000 0.817 7 L CB 0.704 42.734 42.059 -0.048 0.000 1.168 7 L HN 0.124 nan 8.230 nan 0.000 0.434 8 H N 4.881 123.949 119.070 -0.004 0.000 2.481 8 H HA 0.598 5.154 4.556 -0.000 0.000 0.333 8 H C -1.102 174.226 175.328 0.000 0.000 1.066 8 H CA -0.618 55.427 56.048 -0.006 0.000 1.209 8 H CB 1.881 31.639 29.762 -0.007 0.000 1.445 8 H HN 0.403 nan 8.280 nan 0.000 0.488 9 V N 2.636 122.603 119.914 0.088 0.000 2.760 9 V HA 0.252 4.372 4.120 -0.000 0.000 0.309 9 V C -0.278 175.828 176.094 0.021 0.000 1.077 9 V CA -0.706 61.632 62.300 0.063 0.000 0.910 9 V CB 2.195 34.056 31.823 0.064 0.000 1.008 9 V HN 0.737 nan 8.190 nan 0.000 0.424 10 S N 2.652 118.362 115.700 0.016 0.000 2.500 10 S HA 0.782 5.252 4.470 -0.000 0.000 0.301 10 S C -0.653 173.899 174.600 -0.079 0.000 1.092 10 S CA -0.663 57.517 58.200 -0.032 0.000 1.030 10 S CB 2.042 65.238 63.200 -0.006 0.000 1.031 10 S HN 0.482 nan 8.310 nan 0.000 0.483 11 V N 2.623 122.431 119.914 -0.178 0.000 2.448 11 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 11 V C 0.452 176.471 176.094 -0.124 0.000 1.025 11 V CA -0.609 61.532 62.300 -0.266 0.000 0.859 11 V CB 1.062 32.523 31.823 -0.603 0.000 0.988 11 V HN 1.031 nan 8.190 nan 0.000 0.431 12 E N 3.181 123.354 120.200 -0.044 0.000 2.660 12 E HA -0.261 4.089 4.350 -0.000 0.000 0.260 12 E C 0.482 177.069 176.600 -0.022 0.000 1.122 12 E CA 1.204 57.593 56.400 -0.018 0.000 0.755 12 E CB -1.308 28.377 29.700 -0.025 0.000 1.345 12 E HN 0.940 nan 8.360 nan 0.000 0.421 13 D N -4.899 115.487 120.400 -0.022 0.000 3.059 13 D HA -0.195 4.445 4.640 -0.000 0.000 0.208 13 D C -0.010 176.274 176.300 -0.027 0.000 1.079 13 D CA 1.504 55.493 54.000 -0.018 0.000 0.986 13 D CB -1.505 39.288 40.800 -0.010 0.000 1.090 13 D HN 0.550 nan 8.370 nan 0.000 0.428 14 K N 0.413 120.787 120.400 -0.044 0.000 2.404 14 K HA 0.758 5.078 4.320 -0.000 0.000 0.257 14 K C 0.285 176.853 176.600 -0.054 0.000 1.026 14 K CA 0.257 56.517 56.287 -0.046 0.000 0.951 14 K CB 0.922 33.392 32.500 -0.051 0.000 1.203 14 K HN 0.405 nan 8.250 nan 0.000 0.446 15 A N 2.925 125.725 122.820 -0.033 0.000 2.572 15 A HA 0.288 4.608 4.320 -0.000 0.000 0.256 15 A C 1.019 178.579 177.584 -0.041 0.000 1.041 15 A CA 0.012 52.035 52.037 -0.023 0.000 0.790 15 A CB -0.315 18.687 19.000 0.003 0.000 0.947 15 A HN 0.731 nan 8.150 nan 0.000 0.518 16 I N 2.349 122.886 120.570 -0.055 0.000 2.900 16 I HA 0.119 4.289 4.170 -0.000 0.000 0.251 16 I C 0.975 177.058 176.117 -0.057 0.000 1.102 16 I CA 0.839 62.096 61.300 -0.071 0.000 1.457 16 I CB -1.070 36.866 38.000 -0.108 0.000 1.285 16 I HN 0.518 nan 8.210 nan 0.000 0.459 17 L N 1.724 122.919 121.223 -0.047 0.000 2.292 17 L HA 0.320 4.660 4.340 -0.000 0.000 0.284 17 L C -0.058 176.760 176.870 -0.088 0.000 1.065 17 L CA -0.213 54.587 54.840 -0.067 0.000 0.806 17 L CB 0.813 42.836 42.059 -0.059 0.000 1.175 17 L HN 0.080 nan 8.230 nan 0.000 0.431 18 R N 2.109 122.519 120.500 -0.151 0.000 2.868 18 R HA 0.359 4.699 4.340 -0.000 0.000 0.289 18 R C 0.263 176.266 176.300 -0.496 0.000 1.443 18 R CA -0.108 55.873 56.100 -0.198 0.000 1.651 18 R CB 1.099 31.383 30.300 -0.026 0.000 1.242 18 R HN 0.881 nan 8.270 nan 0.000 0.621 19 G N 1.179 109.356 108.800 -1.039 0.000 2.325 19 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 19 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 19 G C -0.371 174.363 174.900 -0.278 0.000 1.108 19 G CA -0.415 44.265 45.100 -0.699 0.000 0.881 19 G HN 0.431 nan 8.290 nan 0.000 0.494 20 L N 0.781 121.866 121.223 -0.232 0.000 2.331 20 L HA 0.737 5.077 4.340 -0.000 0.000 0.278 20 L C 0.202 177.016 176.870 -0.093 0.000 1.106 20 L CA -0.277 54.489 54.840 -0.123 0.000 0.824 20 L CB 1.161 43.159 42.059 -0.102 0.000 1.142 20 L HN 0.180 nan 8.230 nan 0.000 0.443 21 S N 5.627 121.287 115.700 -0.066 0.000 2.521 21 S HA 0.825 5.295 4.470 -0.000 0.000 0.295 21 S C -1.238 173.321 174.600 -0.069 0.000 1.098 21 S CA -0.528 57.639 58.200 -0.054 0.000 0.999 21 S CB 1.877 65.060 63.200 -0.028 0.000 1.034 21 S HN 0.558 nan 8.310 nan 0.000 0.483 22 L N 2.532 123.701 121.223 -0.090 0.000 2.591 22 L HA 0.641 4.981 4.340 -0.000 0.000 0.257 22 L C -2.219 174.572 176.870 -0.131 0.000 0.935 22 L CA -0.240 54.514 54.840 -0.142 0.000 0.873 22 L CB 2.244 44.156 42.059 -0.244 0.000 1.397 22 L HN 0.492 nan 8.230 nan 0.000 0.414 23 D N 2.282 122.613 120.400 -0.114 0.000 2.505 23 D HA 0.686 5.326 4.640 -0.000 0.000 0.249 23 D C -1.295 174.905 176.300 -0.166 0.000 1.082 23 D CA 0.160 54.084 54.000 -0.127 0.000 0.839 23 D CB 2.661 43.461 40.800 0.000 0.000 1.317 23 D HN 0.457 nan 8.370 nan 0.000 0.497 24 V N 2.589 122.329 119.914 -0.289 0.000 2.623 24 V HA 0.563 4.683 4.120 -0.000 0.000 0.304 24 V C -1.429 174.532 176.094 -0.221 0.000 1.054 24 V CA -0.337 61.818 62.300 -0.241 0.000 0.882 24 V CB 1.354 32.875 31.823 -0.503 0.000 1.002 24 V HN 0.593 nan 8.190 nan 0.000 0.424 25 H N 4.590 123.731 119.070 0.117 0.000 2.630 25 H HA 0.660 5.216 4.556 0.000 0.000 0.343 25 H C -2.644 172.766 175.328 0.136 0.000 1.232 25 H CA -2.075 54.035 56.048 0.104 0.000 1.294 25 H CB 1.296 31.119 29.762 0.102 0.000 1.746 25 H HN 0.463 nan 8.280 nan 0.000 0.593 26 P HA 0.020 nan 4.420 nan 0.000 0.264 26 P C 0.626 178.040 177.300 0.189 0.000 1.183 26 P CA 1.581 64.776 63.100 0.159 0.000 0.763 26 P CB 0.365 32.132 31.700 0.111 0.000 0.807 27 G N 1.594 110.507 108.800 0.187 0.000 2.148 27 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 27 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 27 G C -0.124 174.933 174.900 0.261 0.000 0.981 27 G CA -0.126 45.101 45.100 0.211 0.000 0.670 27 G HN 0.578 nan 8.290 nan 0.000 0.528 28 E N -0.700 119.703 120.200 0.338 0.000 2.214 28 E HA 0.611 4.961 4.350 -0.000 0.000 0.274 28 E C -0.454 176.440 176.600 0.490 0.000 0.977 28 E CA -0.977 55.657 56.400 0.390 0.000 0.827 28 E CB 2.609 32.635 29.700 0.544 0.000 1.130 28 E HN 0.086 nan 8.360 nan 0.000 0.394 29 V N 2.852 122.990 119.914 0.373 0.000 2.409 29 V HA 0.206 4.326 4.120 -0.000 0.000 0.291 29 V C -0.561 175.745 176.094 0.353 0.000 1.020 29 V CA -0.657 61.875 62.300 0.387 0.000 0.848 29 V CB 1.025 32.936 31.823 0.147 0.000 0.990 29 V HN 0.634 nan 8.190 nan 0.000 0.430 30 H N 3.486 122.743 119.070 0.312 0.000 2.587 30 H HA 0.633 5.189 4.556 0.000 0.000 0.325 30 H C -0.110 175.385 175.328 0.279 0.000 1.012 30 H CA -0.478 55.782 56.048 0.354 0.000 1.213 30 H CB 2.110 32.112 29.762 0.399 0.000 1.431 30 H HN 0.739 nan 8.280 nan 0.000 0.492 31 A N 5.096 128.118 122.820 0.336 0.000 2.274 31 A HA 0.401 4.721 4.320 -0.000 0.000 0.309 31 A C -0.085 177.659 177.584 0.267 0.000 1.226 31 A CA -0.638 51.543 52.037 0.240 0.000 0.853 31 A CB 0.323 19.414 19.000 0.153 0.000 1.146 31 A HN 0.520 nan 8.150 nan 0.000 0.518 32 I N 3.353 124.052 120.570 0.214 0.000 2.321 32 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 32 I C 0.069 176.265 176.117 0.131 0.000 0.998 32 I CA 0.135 61.547 61.300 0.187 0.000 1.227 32 I CB 0.668 38.748 38.000 0.133 0.000 1.368 32 I HN 0.691 nan 8.210 nan 0.000 0.466 33 M N 4.245 123.917 119.600 0.120 0.000 2.690 33 M HA 0.871 5.351 4.480 -0.000 0.000 0.302 33 M C 0.072 176.425 176.300 0.089 0.000 1.234 33 M CA -0.576 54.776 55.300 0.087 0.000 0.853 33 M CB 3.056 35.691 32.600 0.059 0.000 1.748 33 M HN 0.704 nan 8.290 nan 0.000 0.469 34 G N 0.816 109.667 108.800 0.085 0.000 2.350 34 G HA2 0.290 4.250 3.960 -0.000 0.000 0.305 34 G HA3 0.290 4.250 3.960 -0.000 0.000 0.305 34 G C -3.515 171.458 174.900 0.121 0.000 1.479 34 G CA -1.119 44.048 45.100 0.112 0.000 0.949 34 G HN 0.353 nan 8.290 nan 0.000 0.651 35 P HA 0.092 nan 4.420 nan 0.000 0.265 35 P C 0.510 177.877 177.300 0.111 0.000 1.187 35 P CA -0.262 62.928 63.100 0.150 0.000 0.766 35 P CB 0.399 32.223 31.700 0.207 0.000 0.820 36 N N 2.061 120.814 118.700 0.087 0.000 2.231 36 N HA -0.083 4.657 4.740 -0.000 0.000 0.223 36 N C 1.346 176.888 175.510 0.053 0.000 1.329 36 N CA 0.762 53.850 53.050 0.064 0.000 0.889 36 N CB -0.717 37.802 38.487 0.053 0.000 1.125 36 N HN 0.667 nan 8.380 nan 0.000 0.447 37 G N -1.336 107.485 108.800 0.034 0.000 2.300 37 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.267 37 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.267 37 G C 0.435 175.340 174.900 0.007 0.000 0.980 37 G CA 1.323 46.433 45.100 0.016 0.000 0.635 37 G HN 1.007 nan 8.290 nan 0.000 0.552 38 S N -0.389 115.328 115.700 0.027 0.000 2.625 38 S HA 0.500 4.970 4.470 -0.000 0.000 0.258 38 S C 2.056 176.658 174.600 0.003 0.000 1.256 38 S CA 0.801 59.011 58.200 0.017 0.000 0.983 38 S CB 0.542 63.776 63.200 0.056 0.000 1.032 38 S HN 1.278 nan 8.310 nan 0.000 0.572 39 G N 0.640 109.437 108.800 -0.006 0.000 2.498 39 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 39 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 39 G C 1.331 176.238 174.900 0.012 0.000 1.119 39 G CA 1.066 46.160 45.100 -0.011 0.000 0.766 39 G HN 0.865 nan 8.290 nan 0.000 0.552 40 K N 0.639 121.058 120.400 0.032 0.000 2.020 40 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 40 K C 2.430 179.054 176.600 0.041 0.000 1.050 40 K CA 1.959 58.272 56.287 0.042 0.000 0.929 40 K CB -0.705 31.832 32.500 0.061 0.000 0.714 40 K HN 0.203 nan 8.250 nan 0.000 0.443 41 S N 0.796 116.521 115.700 0.042 0.000 2.383 41 S HA -0.126 4.343 4.470 -0.000 0.000 0.227 41 S C 2.162 176.807 174.600 0.075 0.000 1.026 41 S CA 1.708 59.939 58.200 0.052 0.000 0.981 41 S CB -0.881 62.348 63.200 0.049 0.000 0.818 41 S HN 0.668 nan 8.310 nan 0.000 0.472 42 T N 0.072 114.663 114.554 0.062 0.000 2.995 42 T HA 0.018 4.368 4.350 -0.000 0.000 0.269 42 T C 1.712 176.485 174.700 0.122 0.000 1.091 42 T CA 1.052 63.225 62.100 0.122 0.000 1.128 42 T CB -0.514 68.340 68.868 -0.023 0.000 0.891 42 T HN 0.325 nan 8.240 nan 0.000 0.492 43 L N 2.513 123.768 121.223 0.055 0.000 2.093 43 L HA 0.075 4.415 4.340 -0.000 0.000 0.208 43 L C 2.638 179.518 176.870 0.015 0.000 1.085 43 L CA 2.142 56.997 54.840 0.025 0.000 0.755 43 L CB -1.043 41.017 42.059 0.002 0.000 0.904 43 L HN 0.483 nan 8.230 nan 0.000 0.435 44 S N -0.458 115.255 115.700 0.023 0.000 2.387 44 S HA -0.031 4.439 4.470 -0.000 0.000 0.226 44 S C 2.103 176.691 174.600 -0.020 0.000 1.026 44 S CA 0.705 58.904 58.200 -0.002 0.000 0.972 44 S CB -0.843 62.363 63.200 0.010 0.000 0.814 44 S HN 0.498 nan 8.310 nan 0.000 0.477 45 A N 1.172 124.003 122.820 0.018 0.000 2.014 45 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 45 A C 2.309 179.837 177.584 -0.094 0.000 1.163 45 A CA 1.731 53.744 52.037 -0.040 0.000 0.652 45 A CB -1.340 17.667 19.000 0.012 0.000 0.808 45 A HN 0.572 nan 8.150 nan 0.000 0.449 46 T N 0.101 114.650 114.554 -0.008 0.000 2.985 46 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 46 T C 1.716 176.376 174.700 -0.067 0.000 1.076 46 T CA 0.948 63.033 62.100 -0.024 0.000 1.135 46 T CB -0.214 68.682 68.868 0.048 0.000 0.890 46 T HN 0.362 nan 8.240 nan 0.000 0.480 47 L N 0.599 121.776 121.223 -0.076 0.000 2.068 47 L HA 0.088 4.428 4.340 -0.000 0.000 0.204 47 L C 2.978 179.760 176.870 -0.145 0.000 1.076 47 L CA 1.018 55.790 54.840 -0.112 0.000 0.753 47 L CB -0.567 41.421 42.059 -0.120 0.000 0.910 47 L HN 0.197 nan 8.230 nan 0.000 0.439 48 A N -0.327 122.407 122.820 -0.145 0.000 2.070 48 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 48 A C 1.924 179.412 177.584 -0.161 0.000 1.159 48 A CA 1.227 53.164 52.037 -0.166 0.000 0.656 48 A CB -0.811 18.090 19.000 -0.166 0.000 0.800 48 A HN 0.602 nan 8.150 nan 0.000 0.453 49 G N -1.467 107.240 108.800 -0.155 0.000 2.189 49 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 49 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 49 G C 0.381 175.177 174.900 -0.173 0.000 0.975 49 G CA 0.378 45.385 45.100 -0.155 0.000 0.644 49 G HN 0.541 nan 8.290 nan 0.000 0.537 50 R N 0.804 121.196 120.500 -0.181 0.000 2.570 50 R HA 0.293 4.633 4.340 -0.000 0.000 0.277 50 R C 1.348 177.510 176.300 -0.230 0.000 1.039 50 R CA 0.583 56.580 56.100 -0.172 0.000 1.065 50 R CB 0.030 30.241 30.300 -0.149 0.000 0.964 50 R HN 0.844 nan 8.270 nan 0.000 0.428 51 E N -0.618 119.469 120.200 -0.188 0.000 2.312 51 E HA -0.320 4.030 4.350 -0.000 0.000 0.232 51 E C -0.212 176.166 176.600 -0.369 0.000 1.355 51 E CA 1.178 57.453 56.400 -0.210 0.000 0.713 51 E CB -1.417 28.186 29.700 -0.161 0.000 1.178 51 E HN 0.551 nan 8.360 nan 0.000 0.378 52 D N -0.631 119.557 120.400 -0.353 0.000 2.631 52 D HA -0.141 4.499 4.640 -0.000 0.000 0.225 52 D C 0.190 176.265 176.300 -0.376 0.000 1.189 52 D CA 0.885 54.638 54.000 -0.412 0.000 0.871 52 D CB 0.296 40.980 40.800 -0.195 0.000 1.224 52 D HN 0.339 nan 8.370 nan 0.000 0.510 53 Y N 0.263 120.551 120.300 -0.019 0.000 3.106 53 Y HA 0.251 4.801 4.550 -0.000 0.000 0.438 53 Y C 1.009 176.903 175.900 -0.010 0.000 1.222 53 Y CA -0.572 57.520 58.100 -0.013 0.000 1.563 53 Y CB 0.183 38.636 38.460 -0.011 0.000 1.450 53 Y HN 0.300 nan 8.280 nan 0.000 0.842 54 E N 0.728 121.054 120.200 0.211 0.000 2.186 54 E HA 0.362 4.712 4.350 -0.000 0.000 0.255 54 E C -1.908 174.743 176.600 0.085 0.000 0.881 54 E CA -0.385 56.076 56.400 0.103 0.000 0.752 54 E CB 1.188 30.932 29.700 0.072 0.000 1.176 54 E HN 0.251 nan 8.360 nan 0.000 0.421 55 V N 5.144 125.098 119.914 0.068 0.000 2.387 55 V HA 0.019 4.139 4.120 -0.000 0.000 0.260 55 V C 1.119 177.243 176.094 0.051 0.000 1.054 55 V CA 0.273 62.610 62.300 0.063 0.000 0.967 55 V CB 0.925 32.777 31.823 0.048 0.000 1.036 55 V HN 0.834 nan 8.190 nan 0.000 0.481 56 T N 3.649 118.238 114.554 0.059 0.000 2.896 56 T HA 0.183 4.533 4.350 -0.000 0.000 0.263 56 T C 0.793 175.504 174.700 0.019 0.000 1.050 56 T CA 1.276 63.394 62.100 0.029 0.000 1.140 56 T CB 0.147 69.022 68.868 0.012 0.000 0.877 56 T HN 0.854 nan 8.240 nan 0.000 0.457 57 G N -1.483 107.361 108.800 0.073 0.000 2.646 57 G HA2 0.549 4.509 3.960 -0.000 0.000 0.291 57 G HA3 0.549 4.509 3.960 -0.000 0.000 0.291 57 G C -0.550 174.441 174.900 0.151 0.000 1.445 57 G CA 0.022 45.166 45.100 0.073 0.000 0.814 57 G HN 0.550 nan 8.290 nan 0.000 0.495 58 G N -1.567 107.299 108.800 0.110 0.000 2.541 58 G HA2 0.477 4.436 3.960 -0.000 0.000 0.686 58 G HA3 0.477 4.436 3.960 -0.000 0.000 0.686 58 G C -0.357 174.571 174.900 0.047 0.000 1.286 58 G CA 0.556 45.710 45.100 0.090 0.000 0.894 58 G HN 1.965 nan 8.290 nan 0.000 0.575 59 T N -1.810 112.761 114.554 0.029 0.000 2.906 59 T HA 0.719 5.069 4.350 -0.000 0.000 0.295 59 T C -1.030 173.674 174.700 0.007 0.000 1.061 59 T CA 0.015 62.126 62.100 0.018 0.000 1.000 59 T CB 1.890 70.768 68.868 0.017 0.000 1.103 59 T HN 1.585 nan 8.240 nan 0.000 0.486 60 V N 4.067 123.986 119.914 0.008 0.000 2.488 60 V HA 0.489 4.609 4.120 -0.000 0.000 0.293 60 V C -0.557 175.554 176.094 0.027 0.000 1.027 60 V CA -0.762 61.541 62.300 0.005 0.000 0.862 60 V CB 1.619 33.438 31.823 -0.008 0.000 1.008 60 V HN 0.933 nan 8.190 nan 0.000 0.428 61 E N 3.922 124.142 120.200 0.034 0.000 2.195 61 E HA 0.607 4.957 4.350 -0.000 0.000 0.271 61 E C -1.490 175.186 176.600 0.128 0.000 0.923 61 E CA -0.601 55.834 56.400 0.060 0.000 0.790 61 E CB 3.092 32.805 29.700 0.022 0.000 1.155 61 E HN 0.582 nan 8.360 nan 0.000 0.402 62 F N 2.144 122.069 119.950 -0.042 0.000 2.518 62 F HA 0.257 4.784 4.527 -0.000 0.000 0.323 62 F C -0.012 175.769 175.800 -0.030 0.000 1.129 62 F CA -0.758 57.215 58.000 -0.046 0.000 0.920 62 F CB 0.949 39.925 39.000 -0.040 0.000 1.160 62 F HN 0.416 nan 8.300 nan 0.000 0.440 63 K N 4.259 124.278 120.400 -0.635 0.000 2.948 63 K HA -0.247 4.073 4.320 -0.000 0.000 0.253 63 K C 0.760 177.233 176.600 -0.211 0.000 0.970 63 K CA 0.937 56.927 56.287 -0.494 0.000 0.716 63 K CB -1.819 30.289 32.500 -0.654 0.000 1.249 63 K HN 1.293 nan 8.250 nan 0.000 0.483 64 G N -2.243 106.484 108.800 -0.121 0.000 2.141 64 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.242 64 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.242 64 G C 0.009 174.898 174.900 -0.018 0.000 0.982 64 G CA 0.777 45.843 45.100 -0.056 0.000 0.662 64 G HN 0.787 nan 8.290 nan 0.000 0.527 65 K N -0.079 120.326 120.400 0.009 0.000 2.400 65 K HA 0.746 5.066 4.320 -0.000 0.000 0.246 65 K C -0.406 176.230 176.600 0.059 0.000 0.995 65 K CA -0.115 56.195 56.287 0.038 0.000 0.840 65 K CB 1.049 33.582 32.500 0.056 0.000 1.293 65 K HN 0.355 nan 8.250 nan 0.000 0.445 66 D N 1.654 122.082 120.400 0.047 0.000 2.359 66 D HA 0.050 4.690 4.640 -0.000 0.000 0.250 66 D C 0.885 177.215 176.300 0.049 0.000 1.264 66 D CA -0.493 53.532 54.000 0.042 0.000 0.911 66 D CB 0.822 41.638 40.800 0.028 0.000 1.056 66 D HN 0.441 nan 8.370 nan 0.000 0.499 67 L N 4.602 125.859 121.223 0.056 0.000 2.191 67 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 67 L C 1.760 178.631 176.870 0.001 0.000 1.103 67 L CA 1.466 56.329 54.840 0.038 0.000 0.769 67 L CB -0.107 41.963 42.059 0.018 0.000 0.908 67 L HN 0.543 nan 8.230 nan 0.000 0.438 68 L N -0.797 120.427 121.223 0.002 0.000 2.551 68 L HA 0.015 4.355 4.340 -0.000 0.000 0.228 68 L C 2.232 179.101 176.870 -0.003 0.000 1.153 68 L CA 0.569 55.405 54.840 -0.007 0.000 0.851 68 L CB -0.809 41.250 42.059 -0.001 0.000 0.959 68 L HN 0.324 nan 8.230 nan 0.000 0.451 69 A N -0.233 122.591 122.820 0.008 0.000 2.195 69 A HA 0.287 4.607 4.320 -0.000 0.000 0.210 69 A C 0.923 178.514 177.584 0.011 0.000 1.165 69 A CA 0.029 52.072 52.037 0.011 0.000 0.806 69 A CB 0.037 19.049 19.000 0.019 0.000 0.847 69 A HN 0.251 nan 8.150 nan 0.000 0.482 70 L N 1.104 122.332 121.223 0.007 0.000 2.325 70 L HA 0.356 4.696 4.340 -0.000 0.000 0.279 70 L C 0.805 177.659 176.870 -0.027 0.000 1.054 70 L CA -0.689 54.154 54.840 0.004 0.000 0.804 70 L CB 1.742 43.810 42.059 0.014 0.000 1.200 70 L HN 0.299 nan 8.230 nan 0.000 0.436 71 S N 1.447 117.130 115.700 -0.029 0.000 2.589 71 S HA 0.209 4.679 4.470 -0.000 0.000 0.265 71 S C -1.946 172.604 174.600 -0.084 0.000 1.342 71 S CA -0.968 57.202 58.200 -0.050 0.000 1.005 71 S CB 0.650 63.827 63.200 -0.039 0.000 0.909 71 S HN 0.425 nan 8.310 nan 0.000 0.555 72 P HA -0.123 nan 4.420 nan 0.000 0.216 72 P C 0.975 178.188 177.300 -0.145 0.000 1.150 72 P CA 1.474 64.499 63.100 -0.124 0.000 0.843 72 P CB -0.055 31.573 31.700 -0.119 0.000 0.787 73 E N -0.616 119.502 120.200 -0.136 0.000 2.047 73 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 73 E C 1.666 178.111 176.600 -0.258 0.000 0.987 73 E CA 1.196 57.496 56.400 -0.168 0.000 0.799 73 E CB -0.973 28.653 29.700 -0.123 0.000 0.752 73 E HN 0.257 nan 8.360 nan 0.000 0.449 74 D N 0.607 120.868 120.400 -0.231 0.000 2.178 74 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 74 D C 1.778 177.835 176.300 -0.406 0.000 0.980 74 D CA 0.839 54.612 54.000 -0.379 0.000 0.842 74 D CB -0.134 40.640 40.800 -0.044 0.000 0.948 74 D HN 0.074 nan 8.370 nan 0.000 0.472 75 R N 0.365 120.725 120.500 -0.233 0.000 2.189 75 R HA 0.098 4.438 4.340 -0.000 0.000 0.218 75 R C 2.107 178.271 176.300 -0.227 0.000 1.074 75 R CA 0.976 56.957 56.100 -0.198 0.000 0.991 75 R CB -0.041 30.152 30.300 -0.179 0.000 0.883 75 R HN 0.095 nan 8.270 nan 0.000 0.457 76 A N 0.096 122.768 122.820 -0.245 0.000 1.970 76 A HA 0.043 4.362 4.320 -0.000 0.000 0.216 76 A C 2.247 179.705 177.584 -0.211 0.000 1.170 76 A CA 1.290 53.221 52.037 -0.177 0.000 0.645 76 A CB -0.661 18.248 19.000 -0.152 0.000 0.816 76 A HN 0.414 nan 8.150 nan 0.000 0.447 77 G N -0.678 107.844 108.800 -0.464 0.000 2.448 77 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.218 77 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.218 77 G C 1.330 176.089 174.900 -0.234 0.000 1.135 77 G CA 1.072 45.814 45.100 -0.597 0.000 0.784 77 G HN 0.492 nan 8.290 nan 0.000 0.543 78 E N -0.180 119.917 120.200 -0.171 0.000 2.427 78 E HA 0.224 4.574 4.350 -0.000 0.000 0.196 78 E C 1.828 178.609 176.600 0.302 0.000 1.028 78 E CA 0.831 57.341 56.400 0.184 0.000 0.864 78 E CB -0.190 29.644 29.700 0.224 0.000 0.813 78 E HN 0.388 nan 8.360 nan 0.000 0.514 79 G N -0.534 108.345 108.800 0.130 0.000 2.229 79 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.189 79 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.189 79 G C 0.222 175.138 174.900 0.026 0.000 1.000 79 G CA -0.075 45.124 45.100 0.164 0.000 0.663 79 G HN 0.182 nan 8.290 nan 0.000 0.493 80 I N 1.383 121.847 120.570 -0.178 0.000 2.441 80 I HA 0.573 4.743 4.170 -0.000 0.000 0.287 80 I C -0.068 176.011 176.117 -0.062 0.000 1.049 80 I CA -0.656 60.486 61.300 -0.263 0.000 1.381 80 I CB 0.908 38.625 38.000 -0.472 0.000 1.409 80 I HN 0.161 nan 8.210 nan 0.000 0.523 81 F N 8.431 128.295 119.950 -0.143 0.000 2.551 81 F HA 0.704 5.231 4.527 -0.000 0.000 0.316 81 F C -0.810 174.964 175.800 -0.044 0.000 1.089 81 F CA -0.818 57.143 58.000 -0.065 0.000 0.915 81 F CB 1.748 40.730 39.000 -0.031 0.000 1.186 81 F HN 0.389 nan 8.300 nan 0.000 0.456 82 M N 5.543 124.407 119.600 -1.226 0.000 2.324 82 M HA 0.728 5.208 4.480 -0.000 0.000 0.288 82 M C -1.248 174.300 176.300 -1.253 0.000 1.097 82 M CA -0.527 54.223 55.300 -0.915 0.000 0.928 82 M CB 1.905 34.268 32.600 -0.394 0.000 1.648 82 M HN 0.858 nan 8.290 nan 0.000 0.460 83 A N 3.446 125.793 122.820 -0.788 0.000 2.507 83 A HA 0.494 4.814 4.320 -0.000 0.000 0.235 83 A C -0.744 176.682 177.584 -0.264 0.000 1.070 83 A CA 0.232 52.020 52.037 -0.415 0.000 0.768 83 A CB -0.262 18.671 19.000 -0.112 0.000 1.011 83 A HN 0.867 nan 8.150 nan 0.000 0.502 84 F N -1.599 118.233 119.950 -0.196 0.000 2.675 84 F HA 0.659 5.186 4.527 -0.000 0.000 0.324 84 F C -0.279 175.381 175.800 -0.234 0.000 1.106 84 F CA -1.180 56.707 58.000 -0.188 0.000 0.970 84 F CB 1.142 40.056 39.000 -0.142 0.000 1.385 84 F HN 0.533 nan 8.300 nan 0.000 0.489 85 Q N 0.718 120.568 119.800 0.084 0.000 2.222 85 Q HA 0.317 4.657 4.340 -0.000 0.000 0.252 85 Q C -1.585 174.422 176.000 0.012 0.000 0.926 85 Q CA -0.813 54.963 55.803 -0.045 0.000 0.899 85 Q CB 2.159 30.889 28.738 -0.013 0.000 1.250 85 Q HN 0.734 nan 8.270 nan 0.000 0.441 86 Y N 2.180 122.529 120.300 0.081 0.000 2.346 86 Y HA 0.125 4.675 4.550 -0.000 0.000 0.330 86 Y C -1.458 174.335 175.900 -0.177 0.000 1.178 86 Y CA -1.698 56.377 58.100 -0.042 0.000 1.331 86 Y CB 0.334 38.820 38.460 0.043 0.000 1.253 86 Y HN 0.419 nan 8.280 nan 0.000 0.529 87 P HA -0.001 nan 4.420 nan 0.000 0.268 87 P C -0.872 176.406 177.300 -0.036 0.000 1.205 87 P CA -0.115 62.885 63.100 -0.167 0.000 0.771 87 P CB 0.940 32.484 31.700 -0.259 0.000 0.858 88 V N -0.524 119.377 119.914 -0.020 0.000 2.385 88 V HA 0.266 4.386 4.120 -0.000 0.000 0.269 88 V C 0.341 176.435 176.094 0.000 0.000 1.043 88 V CA -0.689 61.613 62.300 0.003 0.000 0.906 88 V CB -0.281 31.546 31.823 0.006 0.000 0.995 88 V HN 0.665 nan 8.190 nan 0.000 0.467 89 E N 2.803 123.006 120.200 0.006 0.000 2.228 89 E HA -0.211 4.139 4.350 -0.000 0.000 0.213 89 E C -0.288 176.311 176.600 -0.001 0.000 1.282 89 E CA 0.699 57.100 56.400 0.001 0.000 0.707 89 E CB -1.065 28.635 29.700 0.000 0.000 1.150 89 E HN 0.829 nan 8.360 nan 0.000 0.362 90 I N 0.895 121.467 120.570 0.003 0.000 2.315 90 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 90 I C -1.867 174.246 176.117 -0.007 0.000 1.006 90 I CA -2.429 58.874 61.300 0.005 0.000 1.265 90 I CB 0.847 38.861 38.000 0.023 0.000 1.387 90 I HN -0.113 nan 8.210 nan 0.000 0.475 91 P HA -0.015 nan 4.420 nan 0.000 0.263 91 P C 0.849 178.101 177.300 -0.079 0.000 1.175 91 P CA 0.672 63.747 63.100 -0.042 0.000 0.761 91 P CB 0.461 32.140 31.700 -0.036 0.000 0.794 92 G N 1.579 110.308 108.800 -0.119 0.000 2.175 92 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.265 92 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.265 92 G C 0.070 174.761 174.900 -0.348 0.000 0.979 92 G CA 0.069 45.030 45.100 -0.233 0.000 0.663 92 G HN 0.527 nan 8.290 nan 0.000 0.533 93 V N 2.172 122.007 119.914 -0.131 0.000 2.266 93 V HA 0.556 4.676 4.120 -0.000 0.000 0.266 93 V C 0.778 176.944 176.094 0.121 0.000 1.036 93 V CA -0.182 62.150 62.300 0.052 0.000 0.828 93 V CB 0.807 32.737 31.823 0.177 0.000 1.081 93 V HN 0.795 nan 8.190 nan 0.000 0.449 94 S N 2.505 118.281 115.700 0.128 0.000 2.632 94 S HA 0.312 4.782 4.470 -0.000 0.000 0.267 94 S C 1.101 175.775 174.600 0.123 0.000 1.276 94 S CA -0.571 57.685 58.200 0.093 0.000 0.998 94 S CB 1.066 64.303 63.200 0.063 0.000 0.953 94 S HN 0.480 nan 8.310 nan 0.000 0.547 95 N N 1.154 119.806 118.700 -0.079 0.000 2.061 95 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 95 N C 1.743 177.164 175.510 -0.148 0.000 1.030 95 N CA 1.825 54.627 53.050 -0.414 0.000 0.856 95 N CB -0.738 37.282 38.487 -0.777 0.000 1.023 95 N HN 0.871 nan 8.380 nan 0.000 0.424 96 Q N -0.559 119.246 119.800 0.008 0.000 2.124 96 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 96 Q C 1.904 177.994 176.000 0.149 0.000 0.977 96 Q CA 1.000 56.902 55.803 0.164 0.000 0.850 96 Q CB -0.194 28.664 28.738 0.200 0.000 0.901 96 Q HN 0.317 nan 8.270 nan 0.000 0.429 97 F N 0.238 120.200 119.950 0.019 0.000 2.102 97 F HA -0.209 4.318 4.527 0.000 0.000 0.298 97 F C 1.790 177.577 175.800 -0.022 0.000 1.105 97 F CA 1.610 59.593 58.000 -0.028 0.000 1.239 97 F CB -0.589 38.415 39.000 0.008 0.000 0.991 97 F HN 0.201 nan 8.300 nan 0.000 0.474 98 F N 0.159 120.104 119.950 -0.009 0.000 2.134 98 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 98 F C 2.260 178.041 175.800 -0.031 0.000 1.097 98 F CA 1.568 59.553 58.000 -0.024 0.000 1.264 98 F CB -0.459 38.678 39.000 0.229 0.000 1.001 98 F HN -0.013 nan 8.300 nan 0.000 0.479 99 L N 0.202 121.501 121.223 0.126 0.000 2.012 99 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 99 L C 2.628 179.340 176.870 -0.263 0.000 1.073 99 L CA 2.038 56.971 54.840 0.156 0.000 0.748 99 L CB -0.751 41.566 42.059 0.431 0.000 0.891 99 L HN 0.333 nan 8.230 nan 0.000 0.431 100 Q N -1.001 118.377 119.800 -0.703 0.000 2.096 100 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 100 Q C 2.045 177.579 176.000 -0.778 0.000 0.982 100 Q CA 2.489 57.481 55.803 -1.352 0.000 0.850 100 Q CB -0.101 27.639 28.738 -1.663 0.000 0.901 100 Q HN 0.475 nan 8.270 nan 0.000 0.422 101 T N -1.037 113.058 114.554 -0.764 0.000 2.904 101 T HA 0.038 4.388 4.350 -0.000 0.000 0.267 101 T C 1.662 176.034 174.700 -0.547 0.000 1.059 101 T CA 1.145 62.854 62.100 -0.651 0.000 1.137 101 T CB -0.169 68.254 68.868 -0.742 0.000 0.879 101 T HN 0.405 nan 8.240 nan 0.000 0.467 102 A N 1.345 123.781 122.820 -0.639 0.000 1.929 102 A HA 0.162 4.482 4.320 -0.000 0.000 0.216 102 A C 2.230 179.665 177.584 -0.248 0.000 1.176 102 A CA 1.455 53.187 52.037 -0.507 0.000 0.628 102 A CB -0.833 17.833 19.000 -0.557 0.000 0.816 102 A HN 0.529 nan 8.150 nan 0.000 0.444 103 L N 0.790 121.900 121.223 -0.189 0.000 2.017 103 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 103 L C 1.729 178.547 176.870 -0.086 0.000 1.073 103 L CA 2.348 57.148 54.840 -0.067 0.000 0.745 103 L CB -1.280 40.798 42.059 0.031 0.000 0.894 103 L HN 0.485 nan 8.230 nan 0.000 0.432 104 N N -0.578 118.025 118.700 -0.161 0.000 2.166 104 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 104 N C 1.779 177.237 175.510 -0.087 0.000 1.019 104 N CA 0.994 53.972 53.050 -0.120 0.000 0.856 104 N CB -0.198 38.187 38.487 -0.169 0.000 0.993 104 N HN 0.524 nan 8.380 nan 0.000 0.426 105 A N 0.477 123.224 122.820 -0.123 0.000 2.015 105 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 105 A C 2.301 179.877 177.584 -0.014 0.000 1.163 105 A CA 0.902 52.892 52.037 -0.078 0.000 0.646 105 A CB -0.413 18.509 19.000 -0.130 0.000 0.806 105 A HN 0.124 nan 8.150 nan 0.000 0.448 106 V N -0.294 119.601 119.914 -0.033 0.000 2.488 106 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 106 V C 2.665 178.802 176.094 0.071 0.000 1.046 106 V CA 1.442 63.747 62.300 0.009 0.000 1.053 106 V CB -0.592 31.226 31.823 -0.010 0.000 0.679 106 V HN 0.444 nan 8.190 nan 0.000 0.458 107 R N 0.076 120.599 120.500 0.038 0.000 2.081 107 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 107 R C 2.481 178.813 176.300 0.053 0.000 1.131 107 R CA 1.683 57.809 56.100 0.045 0.000 0.960 107 R CB -0.993 29.320 30.300 0.022 0.000 0.856 107 R HN 0.522 nan 8.270 nan 0.000 0.436 108 S N 0.578 116.304 115.700 0.044 0.000 2.348 108 S HA -0.184 4.286 4.470 -0.000 0.000 0.221 108 S C 1.777 176.412 174.600 0.058 0.000 1.033 108 S CA 1.270 59.492 58.200 0.035 0.000 1.010 108 S CB -0.594 62.618 63.200 0.020 0.000 0.891 108 S HN 0.395 nan 8.310 nan 0.000 0.442 109 Y N 2.181 122.468 120.300 -0.022 0.000 2.151 109 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 109 Y C 2.309 178.207 175.900 -0.004 0.000 1.166 109 Y CA 1.645 59.737 58.100 -0.014 0.000 1.163 109 Y CB -0.100 38.352 38.460 -0.014 0.000 0.974 109 Y HN 0.021 nan 8.280 nan 0.000 0.511 110 R N -0.260 120.346 120.500 0.178 0.000 2.313 110 R HA 0.130 4.470 4.340 -0.000 0.000 0.199 110 R C 1.521 177.832 176.300 0.018 0.000 0.958 110 R CA 0.801 56.964 56.100 0.104 0.000 1.047 110 R CB -0.265 30.111 30.300 0.126 0.000 0.955 110 R HN 0.560 nan 8.270 nan 0.000 0.481 111 G N -0.032 108.766 108.800 -0.005 0.000 2.162 111 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 111 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 111 G C -0.022 174.878 174.900 0.001 0.000 0.976 111 G CA 0.275 45.365 45.100 -0.017 0.000 0.655 111 G HN 0.366 nan 8.290 nan 0.000 0.533 112 Q N 0.362 120.172 119.800 0.017 0.000 2.316 112 Q HA 0.433 4.773 4.340 -0.000 0.000 0.215 112 Q C 0.630 176.640 176.000 0.017 0.000 1.020 112 Q CA -0.025 55.790 55.803 0.019 0.000 0.970 112 Q CB 0.531 29.287 28.738 0.029 0.000 1.187 112 Q HN 0.776 nan 8.270 nan 0.000 0.546 113 E N 0.069 120.280 120.200 0.019 0.000 2.344 113 E HA 0.154 4.504 4.350 -0.000 0.000 0.270 113 E C -0.235 176.379 176.600 0.022 0.000 1.021 113 E CA -0.473 55.939 56.400 0.019 0.000 0.887 113 E CB 0.566 30.280 29.700 0.023 0.000 0.997 113 E HN 0.535 nan 8.360 nan 0.000 0.429 114 T N 1.197 115.760 114.554 0.015 0.000 2.732 114 T HA 0.339 4.689 4.350 -0.000 0.000 0.287 114 T C -0.057 174.660 174.700 0.029 0.000 0.993 114 T CA -0.807 61.298 62.100 0.010 0.000 0.966 114 T CB 0.477 69.337 68.868 -0.013 0.000 1.047 114 T HN 0.300 nan 8.240 nan 0.000 0.527 115 L N 2.325 123.566 121.223 0.030 0.000 2.356 115 L HA 0.431 4.771 4.340 -0.000 0.000 0.277 115 L C -0.116 176.787 176.870 0.055 0.000 0.996 115 L CA -0.540 54.345 54.840 0.074 0.000 0.822 115 L CB 1.685 43.833 42.059 0.149 0.000 1.256 115 L HN 0.923 nan 8.230 nan 0.000 0.413 116 D N 1.738 122.187 120.400 0.082 0.000 2.398 116 D HA 0.110 4.750 4.640 -0.000 0.000 0.247 116 D C 0.859 177.186 176.300 0.045 0.000 1.227 116 D CA -0.458 53.575 54.000 0.055 0.000 0.980 116 D CB 0.711 41.576 40.800 0.109 0.000 1.106 116 D HN 0.183 nan 8.370 nan 0.000 0.493 117 R N -0.643 119.799 120.500 -0.096 0.000 2.241 117 R HA 0.035 4.375 4.340 -0.000 0.000 0.224 117 R C 1.698 177.889 176.300 -0.182 0.000 1.101 117 R CA 0.957 56.959 56.100 -0.163 0.000 0.995 117 R CB -0.786 29.321 30.300 -0.322 0.000 0.870 117 R HN 0.492 nan 8.270 nan 0.000 0.463 118 F N -0.247 119.766 119.950 0.104 0.000 2.220 118 F HA 0.015 4.542 4.527 0.000 0.000 0.290 118 F C 1.867 177.707 175.800 0.067 0.000 1.080 118 F CA 0.673 58.718 58.000 0.074 0.000 1.318 118 F CB -0.155 38.874 39.000 0.049 0.000 1.063 118 F HN -0.067 nan 8.300 nan 0.000 0.498 119 D N 0.122 120.684 120.400 0.270 0.000 2.144 119 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 119 D C 1.954 178.333 176.300 0.132 0.000 0.984 119 D CA 1.086 55.187 54.000 0.168 0.000 0.834 119 D CB -0.516 40.374 40.800 0.150 0.000 0.955 119 D HN 0.144 nan 8.370 nan 0.000 0.465 120 F N 1.720 121.691 119.950 0.034 0.000 2.051 120 F HA -0.220 4.307 4.527 0.000 0.000 0.296 120 F C 2.459 178.271 175.800 0.020 0.000 1.122 120 F CA 1.477 59.483 58.000 0.010 0.000 1.201 120 F CB -0.585 38.402 39.000 -0.021 0.000 0.978 120 F HN -0.175 nan 8.300 nan 0.000 0.472 121 Q N 0.775 120.537 119.800 -0.063 0.000 2.173 121 Q HA -0.248 4.092 4.340 -0.000 0.000 0.208 121 Q C 1.687 177.594 176.000 -0.155 0.000 0.989 121 Q CA 2.426 58.156 55.803 -0.121 0.000 0.872 121 Q CB -0.704 28.056 28.738 0.036 0.000 0.909 121 Q HN 0.468 nan 8.270 nan 0.000 0.420 122 D N -0.835 119.514 120.400 -0.084 0.000 2.149 122 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 122 D C 1.750 177.977 176.300 -0.121 0.000 0.972 122 D CA 0.810 54.771 54.000 -0.065 0.000 0.835 122 D CB -0.241 40.557 40.800 -0.004 0.000 0.966 122 D HN 0.288 nan 8.370 nan 0.000 0.476 123 L N 0.486 121.598 121.223 -0.184 0.000 2.017 123 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 123 L C 2.100 178.820 176.870 -0.250 0.000 1.073 123 L CA 1.501 56.227 54.840 -0.190 0.000 0.745 123 L CB -0.544 41.398 42.059 -0.195 0.000 0.894 123 L HN -0.063 nan 8.230 nan 0.000 0.432 124 M N -0.451 118.884 119.600 -0.441 0.000 2.180 124 M HA -0.287 4.193 4.480 -0.000 0.000 0.260 124 M C 2.220 178.414 176.300 -0.176 0.000 1.071 124 M CA 2.223 57.306 55.300 -0.362 0.000 1.096 124 M CB -1.096 31.214 32.600 -0.483 0.000 1.276 124 M HN 0.357 nan 8.290 nan 0.000 0.426 125 E N -0.173 119.943 120.200 -0.141 0.000 2.086 125 E HA -0.283 4.067 4.350 -0.000 0.000 0.200 125 E C 1.888 178.449 176.600 -0.066 0.000 1.012 125 E CA 1.875 58.229 56.400 -0.078 0.000 0.812 125 E CB -0.290 29.377 29.700 -0.055 0.000 0.743 125 E HN 0.521 nan 8.360 nan 0.000 0.453 126 E N 0.714 120.871 120.200 -0.073 0.000 2.048 126 E HA -0.270 4.080 4.350 -0.000 0.000 0.202 126 E C 1.931 178.502 176.600 -0.049 0.000 1.021 126 E CA 1.593 57.961 56.400 -0.054 0.000 0.825 126 E CB 0.190 29.857 29.700 -0.056 0.000 0.756 126 E HN -0.011 nan 8.360 nan 0.000 0.454 127 K N 0.369 120.732 120.400 -0.062 0.000 2.026 127 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 127 K C 2.276 178.854 176.600 -0.035 0.000 1.048 127 K CA 1.105 57.365 56.287 -0.046 0.000 0.929 127 K CB -0.621 31.849 32.500 -0.051 0.000 0.713 127 K HN 0.351 nan 8.250 nan 0.000 0.439 128 I N 1.261 121.807 120.570 -0.041 0.000 2.248 128 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 128 I C 2.395 178.499 176.117 -0.023 0.000 1.107 128 I CA 1.205 62.489 61.300 -0.027 0.000 1.373 128 I CB -0.384 37.599 38.000 -0.029 0.000 1.055 128 I HN 0.086 nan 8.210 nan 0.000 0.418 129 A N 0.889 123.694 122.820 -0.026 0.000 1.845 129 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 129 A C 2.241 179.815 177.584 -0.018 0.000 1.195 129 A CA 1.634 53.659 52.037 -0.021 0.000 0.616 129 A CB -0.996 17.991 19.000 -0.021 0.000 0.832 129 A HN 0.370 nan 8.150 nan 0.000 0.443 130 L N -0.264 120.948 121.223 -0.019 0.000 2.010 130 L HA -0.184 4.155 4.340 -0.000 0.000 0.219 130 L C 1.753 178.615 176.870 -0.014 0.000 1.077 130 L CA 1.990 56.821 54.840 -0.015 0.000 0.773 130 L CB -0.500 41.551 42.059 -0.014 0.000 0.892 130 L HN 0.312 nan 8.230 nan 0.000 0.436 131 L N -0.293 120.921 121.223 -0.014 0.000 2.610 131 L HA -0.004 4.336 4.340 -0.000 0.000 0.232 131 L C 1.115 177.978 176.870 -0.013 0.000 1.149 131 L CA 0.616 55.448 54.840 -0.013 0.000 0.872 131 L CB -1.537 40.515 42.059 -0.011 0.000 0.992 131 L HN 0.456 nan 8.230 nan 0.000 0.447 132 K N -0.350 120.042 120.400 -0.013 0.000 3.077 132 K HA -0.222 4.098 4.320 -0.000 0.000 0.264 132 K C 0.331 176.924 176.600 -0.011 0.000 1.008 132 K CA 0.498 56.778 56.287 -0.012 0.000 0.740 132 K CB -1.187 31.306 32.500 -0.012 0.000 1.273 132 K HN 0.241 nan 8.250 nan 0.000 0.477 133 M N 0.506 120.100 119.600 -0.010 0.000 2.342 133 M HA 0.273 4.753 4.480 -0.000 0.000 0.332 133 M C -2.110 174.183 176.300 -0.011 0.000 1.166 133 M CA -2.124 53.172 55.300 -0.007 0.000 1.086 133 M CB 0.947 33.546 32.600 -0.003 0.000 1.541 133 M HN -0.197 nan 8.290 nan 0.000 0.462 134 P HA -0.027 nan 4.420 nan 0.000 0.265 134 P C -0.644 176.647 177.300 -0.015 0.000 1.187 134 P CA 0.364 63.452 63.100 -0.019 0.000 0.766 134 P CB 0.367 32.051 31.700 -0.027 0.000 0.820 135 E N 1.269 121.460 120.200 -0.016 0.000 2.274 135 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 135 E C 0.450 177.043 176.600 -0.010 0.000 0.996 135 E CA 0.909 57.301 56.400 -0.014 0.000 0.840 135 E CB -0.071 29.620 29.700 -0.014 0.000 0.772 135 E HN 0.599 nan 8.360 nan 0.000 0.491 136 D N 0.655 121.048 120.400 -0.012 0.000 2.738 136 D HA -0.024 4.616 4.640 -0.000 0.000 0.246 136 D C 1.313 177.609 176.300 -0.008 0.000 1.270 136 D CA -0.230 53.765 54.000 -0.009 0.000 0.833 136 D CB 0.269 41.061 40.800 -0.013 0.000 1.040 136 D HN 0.052 nan 8.370 nan 0.000 0.487 137 L N -0.001 121.221 121.223 -0.002 0.000 2.042 137 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 137 L C 1.615 178.493 176.870 0.014 0.000 1.076 137 L CA 1.440 56.285 54.840 0.008 0.000 0.749 137 L CB -0.358 41.712 42.059 0.019 0.000 0.893 137 L HN 0.111 nan 8.230 nan 0.000 0.432 138 L N -0.737 120.489 121.223 0.005 0.000 2.465 138 L HA -0.045 4.295 4.340 -0.000 0.000 0.224 138 L C 2.266 179.114 176.870 -0.037 0.000 1.145 138 L CA 1.858 56.682 54.840 -0.027 0.000 0.834 138 L CB -1.286 40.753 42.059 -0.033 0.000 0.944 138 L HN 0.670 nan 8.230 nan 0.000 0.451 139 T N -4.023 110.522 114.554 -0.015 0.000 2.964 139 T HA 0.096 4.446 4.350 -0.000 0.000 0.249 139 T C 1.170 175.865 174.700 -0.009 0.000 1.000 139 T CA -0.502 61.590 62.100 -0.013 0.000 0.992 139 T CB 0.152 69.015 68.868 -0.009 0.000 1.087 139 T HN 0.249 nan 8.240 nan 0.000 0.489 140 R N 1.736 122.230 120.500 -0.010 0.000 2.893 140 R HA 0.462 4.802 4.340 -0.000 0.000 0.279 140 R C -0.957 175.339 176.300 -0.008 0.000 1.076 140 R CA -0.014 56.077 56.100 -0.015 0.000 1.203 140 R CB 0.125 30.410 30.300 -0.026 0.000 1.137 140 R HN 0.211 nan 8.270 nan 0.000 0.541 141 S N -0.483 115.209 115.700 -0.013 0.000 2.595 141 S HA 0.599 5.069 4.470 -0.000 0.000 0.281 141 S C -0.825 173.767 174.600 -0.014 0.000 1.117 141 S CA -0.491 57.708 58.200 -0.002 0.000 0.873 141 S CB 2.035 65.236 63.200 0.002 0.000 1.108 141 S HN 0.729 nan 8.310 nan 0.000 0.477 142 V N -0.724 119.194 119.914 0.006 0.000 3.188 142 V HA 0.682 4.802 4.120 -0.000 0.000 0.305 142 V C -1.162 174.970 176.094 0.063 0.000 1.232 142 V CA -1.261 61.041 62.300 0.003 0.000 1.043 142 V CB 1.648 33.467 31.823 -0.008 0.000 1.068 142 V HN 0.746 nan 8.190 nan 0.000 0.439 143 N N 0.825 119.588 118.700 0.105 0.000 2.453 143 N HA 0.280 5.020 4.740 -0.000 0.000 0.253 143 N C 1.283 176.899 175.510 0.177 0.000 1.252 143 N CA -0.006 53.132 53.050 0.146 0.000 0.917 143 N CB 1.567 40.163 38.487 0.183 0.000 1.117 143 N HN 0.639 nan 8.380 nan 0.000 0.442 144 V N 1.312 121.291 119.914 0.109 0.000 2.453 144 V HA -0.232 3.888 4.120 -0.000 0.000 0.252 144 V C 2.277 178.409 176.094 0.064 0.000 1.068 144 V CA 2.328 64.674 62.300 0.077 0.000 1.070 144 V CB -1.144 30.706 31.823 0.044 0.000 0.664 144 V HN 0.909 nan 8.190 nan 0.000 0.461 145 G N -1.063 107.770 108.800 0.055 0.000 2.485 145 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.221 145 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.221 145 G C 1.239 176.003 174.900 -0.226 0.000 1.115 145 G CA 0.896 45.935 45.100 -0.101 0.000 0.751 145 G HN 0.572 nan 8.290 nan 0.000 0.567 146 F N 0.141 120.096 119.950 0.007 0.000 2.678 146 F HA 0.220 4.747 4.527 -0.000 0.000 0.305 146 F C 2.496 178.301 175.800 0.008 0.000 1.090 146 F CA 0.300 58.304 58.000 0.006 0.000 1.272 146 F CB 0.396 39.400 39.000 0.006 0.000 1.060 146 F HN 0.166 nan 8.300 nan 0.000 0.576 147 S N 0.944 116.739 115.700 0.159 0.000 2.377 147 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 147 S C 2.533 177.177 174.600 0.073 0.000 1.042 147 S CA 2.181 60.441 58.200 0.099 0.000 1.086 147 S CB -1.055 62.185 63.200 0.066 0.000 0.995 147 S HN 0.428 nan 8.310 nan 0.000 0.428 148 G N 0.482 109.310 108.800 0.047 0.000 2.553 148 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.218 148 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.218 148 G C 1.586 176.510 174.900 0.040 0.000 1.195 148 G CA 1.089 46.209 45.100 0.032 0.000 0.779 148 G HN 0.785 nan 8.290 nan 0.000 0.577 149 G N 0.215 109.046 108.800 0.052 0.000 2.443 149 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.219 149 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.219 149 G C 1.607 176.549 174.900 0.070 0.000 1.131 149 G CA 1.240 46.375 45.100 0.058 0.000 0.775 149 G HN 0.498 nan 8.290 nan 0.000 0.547 150 E N 0.517 120.772 120.200 0.092 0.000 2.153 150 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 150 E C 2.358 178.993 176.600 0.058 0.000 0.988 150 E CA 0.881 57.328 56.400 0.078 0.000 0.811 150 E CB -0.076 29.675 29.700 0.085 0.000 0.746 150 E HN 0.198 nan 8.360 nan 0.000 0.466 151 K N 0.422 120.852 120.400 0.050 0.000 2.062 151 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 151 K C 1.671 178.284 176.600 0.023 0.000 1.051 151 K CA 0.990 57.298 56.287 0.034 0.000 0.941 151 K CB 0.022 32.537 32.500 0.025 0.000 0.719 151 K HN -0.010 nan 8.250 nan 0.000 0.440 152 K N 0.625 121.040 120.400 0.025 0.000 2.211 152 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 152 K C 2.188 178.802 176.600 0.023 0.000 1.050 152 K CA 0.827 57.127 56.287 0.021 0.000 0.945 152 K CB -0.139 32.370 32.500 0.017 0.000 0.732 152 K HN 0.173 nan 8.250 nan 0.000 0.451 153 R N 0.596 121.113 120.500 0.029 0.000 2.092 153 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 153 R C 1.872 178.195 176.300 0.038 0.000 1.119 153 R CA 1.384 57.501 56.100 0.029 0.000 0.970 153 R CB -0.213 30.107 30.300 0.032 0.000 0.864 153 R HN 0.253 nan 8.270 nan 0.000 0.440 154 N N 0.305 119.034 118.700 0.047 0.000 2.188 154 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 154 N C 1.067 176.582 175.510 0.009 0.000 1.018 154 N CA 1.300 54.391 53.050 0.069 0.000 0.858 154 N CB 0.002 38.553 38.487 0.107 0.000 0.989 154 N HN 0.125 nan 8.380 nan 0.000 0.426 155 D N 0.382 120.775 120.400 -0.012 0.000 2.117 155 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 155 D C 1.829 178.159 176.300 0.049 0.000 0.982 155 D CA 0.623 54.623 54.000 0.001 0.000 0.828 155 D CB -0.147 40.667 40.800 0.023 0.000 0.967 155 D HN 0.176 nan 8.370 nan 0.000 0.464 156 I N 0.810 121.401 120.570 0.035 0.000 2.226 156 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 156 I C 2.416 178.529 176.117 -0.007 0.000 1.100 156 I CA 0.601 61.914 61.300 0.022 0.000 1.374 156 I CB -0.991 37.018 38.000 0.016 0.000 1.057 156 I HN 0.050 nan 8.210 nan 0.000 0.413 157 L N 0.922 122.151 121.223 0.010 0.000 2.083 157 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 157 L C 2.505 179.379 176.870 0.007 0.000 1.083 157 L CA 1.776 56.626 54.840 0.016 0.000 0.752 157 L CB -0.711 41.380 42.059 0.052 0.000 0.899 157 L HN 0.265 nan 8.230 nan 0.000 0.433 158 Q N -1.326 118.476 119.800 0.003 0.000 2.124 158 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 158 Q C 2.302 178.165 176.000 -0.227 0.000 0.977 158 Q CA 2.027 57.832 55.803 0.004 0.000 0.850 158 Q CB -0.278 28.449 28.738 -0.018 0.000 0.901 158 Q HN 0.569 nan 8.270 nan 0.000 0.429 159 M N 0.065 119.413 119.600 -0.420 0.000 2.086 159 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 159 M C 2.134 178.220 176.300 -0.357 0.000 1.067 159 M CA 1.743 56.591 55.300 -0.754 0.000 1.116 159 M CB -0.122 32.219 32.600 -0.431 0.000 1.348 159 M HN 0.288 nan 8.290 nan 0.000 0.407 160 A N -0.747 121.975 122.820 -0.163 0.000 1.902 160 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 160 A C 2.013 179.555 177.584 -0.069 0.000 1.181 160 A CA 1.752 53.739 52.037 -0.083 0.000 0.623 160 A CB -1.001 17.976 19.000 -0.039 0.000 0.818 160 A HN 0.411 nan 8.150 nan 0.000 0.443 161 V N -0.048 119.836 119.914 -0.050 0.000 2.358 161 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 161 V C 2.329 178.440 176.094 0.028 0.000 1.047 161 V CA 1.734 64.040 62.300 0.011 0.000 1.035 161 V CB -0.625 31.251 31.823 0.089 0.000 0.658 161 V HN 0.563 nan 8.190 nan 0.000 0.452 162 L N -0.158 121.057 121.223 -0.014 0.000 2.610 162 L HA 0.041 4.381 4.340 -0.000 0.000 0.232 162 L C 0.499 177.359 176.870 -0.018 0.000 1.149 162 L CA 0.318 55.165 54.840 0.012 0.000 0.872 162 L CB -0.821 41.272 42.059 0.056 0.000 0.992 162 L HN 0.486 nan 8.230 nan 0.000 0.447 163 E N -0.792 119.376 120.200 -0.054 0.000 2.393 163 E HA -0.169 4.181 4.350 -0.000 0.000 0.169 163 E C -2.281 174.296 176.600 -0.038 0.000 1.591 163 E CA -0.229 56.149 56.400 -0.036 0.000 0.661 163 E CB -1.463 28.239 29.700 0.004 0.000 1.097 163 E HN 0.319 nan 8.360 nan 0.000 0.356 164 P HA 0.186 nan 4.420 nan 0.000 0.285 164 P C -0.095 177.176 177.300 -0.049 0.000 1.269 164 P CA -0.419 62.652 63.100 -0.049 0.000 0.844 164 P CB 1.282 32.931 31.700 -0.085 0.000 1.094 165 E N -0.160 120.055 120.200 0.025 0.000 2.162 165 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 165 E C 0.059 176.652 176.600 -0.011 0.000 0.953 165 E CA 0.425 56.852 56.400 0.045 0.000 0.849 165 E CB 0.156 29.965 29.700 0.182 0.000 0.810 165 E HN 0.142 nan 8.360 nan 0.000 0.470 166 L N 1.195 122.422 121.223 0.006 0.000 2.345 166 L HA 0.318 4.658 4.340 -0.000 0.000 0.274 166 L C -1.386 175.424 176.870 -0.101 0.000 0.999 166 L CA -0.563 54.231 54.840 -0.076 0.000 0.849 166 L CB 1.019 43.052 42.059 -0.044 0.000 1.220 166 L HN -0.012 nan 8.230 nan 0.000 0.422 167 C N 5.857 125.047 119.300 -0.183 0.000 2.307 167 C HA 0.578 5.038 4.460 -0.000 0.000 0.340 167 C C 0.352 175.407 174.990 0.107 0.000 1.275 167 C CA -0.926 58.107 59.018 0.024 0.000 1.811 167 C CB -0.218 27.497 27.740 -0.041 0.000 2.372 167 C HN 0.634 nan 8.230 nan 0.000 0.531 168 I N 4.225 124.868 120.570 0.120 0.000 2.330 168 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 168 I C -0.772 175.403 176.117 0.097 0.000 1.001 168 I CA -0.226 61.116 61.300 0.070 0.000 1.193 168 I CB 0.844 38.830 38.000 -0.024 0.000 1.345 168 I HN 0.405 nan 8.210 nan 0.000 0.461 169 L N 5.883 127.183 121.223 0.129 0.000 2.325 169 L HA 0.414 4.754 4.340 -0.000 0.000 0.281 169 L C -0.315 176.604 176.870 0.082 0.000 1.004 169 L CA -0.300 54.611 54.840 0.119 0.000 0.823 169 L CB 1.422 43.579 42.059 0.163 0.000 1.236 169 L HN 0.437 nan 8.230 nan 0.000 0.415 170 D N 2.375 122.806 120.400 0.051 0.000 2.443 170 D HA 0.191 4.831 4.640 -0.000 0.000 0.221 170 D C -0.061 176.267 176.300 0.047 0.000 1.097 170 D CA -0.170 53.856 54.000 0.045 0.000 0.865 170 D CB 1.260 42.075 40.800 0.026 0.000 1.034 170 D HN 0.412 nan 8.370 nan 0.000 0.511 171 E N 0.885 121.119 120.200 0.057 0.000 2.609 171 E HA 0.061 4.411 4.350 -0.000 0.000 0.208 171 E C 0.774 177.406 176.600 0.054 0.000 1.013 171 E CA -0.037 56.396 56.400 0.055 0.000 1.093 171 E CB 0.194 29.932 29.700 0.064 0.000 1.129 171 E HN 0.301 nan 8.360 nan 0.000 0.450 172 S N -0.767 114.963 115.700 0.050 0.000 2.710 172 S HA 0.092 4.562 4.470 -0.000 0.000 0.224 172 S C 0.125 174.750 174.600 0.043 0.000 0.948 172 S CA -0.526 57.703 58.200 0.050 0.000 0.949 172 S CB -0.079 63.151 63.200 0.050 0.000 0.778 172 S HN 0.002 nan 8.310 nan 0.000 0.498 173 D N 2.218 122.641 120.400 0.039 0.000 2.264 173 D HA 0.269 4.909 4.640 -0.000 0.000 0.250 173 D C -0.229 176.091 176.300 0.033 0.000 1.113 173 D CA 0.012 54.032 54.000 0.033 0.000 0.871 173 D CB 1.749 42.566 40.800 0.028 0.000 1.167 173 D HN 0.233 nan 8.370 nan 0.000 0.447 174 S N 0.071 115.789 115.700 0.030 0.000 2.669 174 S HA 0.486 4.956 4.470 -0.000 0.000 0.270 174 S C 1.211 175.826 174.600 0.024 0.000 1.225 174 S CA 0.440 58.657 58.200 0.029 0.000 0.991 174 S CB 0.931 64.148 63.200 0.028 0.000 0.987 174 S HN 0.728 nan 8.310 nan 0.000 0.552 175 G N 0.899 109.713 108.800 0.023 0.000 2.168 175 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 175 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 175 G C -0.138 174.771 174.900 0.015 0.000 0.997 175 G CA 0.377 45.487 45.100 0.017 0.000 0.708 175 G HN 0.625 nan 8.290 nan 0.000 0.520 176 L N 1.224 122.460 121.223 0.021 0.000 2.456 176 L HA 0.515 4.855 4.340 -0.000 0.000 0.272 176 L C 1.132 178.012 176.870 0.015 0.000 1.189 176 L CA 1.175 56.027 54.840 0.020 0.000 0.846 176 L CB 0.007 42.083 42.059 0.029 0.000 1.111 176 L HN 0.477 nan 8.230 nan 0.000 0.475 177 D N 3.003 123.405 120.400 0.004 0.000 2.357 177 D HA 0.189 4.829 4.640 -0.000 0.000 0.242 177 D C 1.144 177.446 176.300 0.004 0.000 1.153 177 D CA -0.448 53.548 54.000 -0.008 0.000 0.918 177 D CB 0.515 41.297 40.800 -0.030 0.000 1.181 177 D HN 0.516 nan 8.370 nan 0.000 0.435 178 I N 0.426 121.000 120.570 0.006 0.000 2.761 178 I HA -0.081 4.089 4.170 -0.000 0.000 0.261 178 I C 1.576 177.685 176.117 -0.013 0.000 1.198 178 I CA 0.773 62.090 61.300 0.029 0.000 1.482 178 I CB -0.801 37.229 38.000 0.050 0.000 1.100 178 I HN 0.535 nan 8.210 nan 0.000 0.445 179 D N 1.563 121.947 120.400 -0.027 0.000 2.103 179 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 179 D C 2.265 178.544 176.300 -0.035 0.000 0.978 179 D CA 1.422 55.402 54.000 -0.033 0.000 0.829 179 D CB -0.028 40.752 40.800 -0.034 0.000 0.981 179 D HN 0.265 nan 8.370 nan 0.000 0.464 180 A N 1.672 124.479 122.820 -0.021 0.000 1.865 180 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 180 A C 2.490 180.050 177.584 -0.040 0.000 1.191 180 A CA 1.077 53.105 52.037 -0.014 0.000 0.623 180 A CB -1.015 17.986 19.000 0.002 0.000 0.826 180 A HN 0.177 nan 8.150 nan 0.000 0.444 181 L N -0.644 120.554 121.223 -0.042 0.000 2.129 181 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 181 L C 2.618 179.344 176.870 -0.239 0.000 1.087 181 L CA 2.034 56.834 54.840 -0.067 0.000 0.757 181 L CB -0.481 41.593 42.059 0.026 0.000 0.896 181 L HN 0.531 nan 8.230 nan 0.000 0.434 182 K N 0.426 120.651 120.400 -0.291 0.000 2.116 182 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 182 K C 2.115 178.577 176.600 -0.230 0.000 1.052 182 K CA 1.255 57.298 56.287 -0.407 0.000 0.952 182 K CB 0.023 32.340 32.500 -0.305 0.000 0.729 182 K HN 0.209 nan 8.250 nan 0.000 0.446 183 V N -0.104 119.735 119.914 -0.126 0.000 2.594 183 V HA -0.126 3.994 4.120 -0.000 0.000 0.253 183 V C 1.751 177.804 176.094 -0.068 0.000 1.069 183 V CA 1.611 63.867 62.300 -0.074 0.000 1.082 183 V CB 0.059 31.866 31.823 -0.027 0.000 0.680 183 V HN 0.145 nan 8.190 nan 0.000 0.469 184 V N 0.772 120.642 119.914 -0.073 0.000 2.407 184 V HA 0.015 4.135 4.120 -0.000 0.000 0.245 184 V C 3.049 179.097 176.094 -0.075 0.000 1.041 184 V CA 1.758 64.032 62.300 -0.045 0.000 1.040 184 V CB -0.983 30.832 31.823 -0.014 0.000 0.671 184 V HN 0.661 nan 8.190 nan 0.000 0.455 185 A N 0.113 122.854 122.820 -0.131 0.000 1.877 185 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 185 A C 1.984 179.495 177.584 -0.121 0.000 1.186 185 A CA 2.074 54.033 52.037 -0.129 0.000 0.620 185 A CB -0.621 18.231 19.000 -0.247 0.000 0.822 185 A HN 0.512 nan 8.150 nan 0.000 0.443 186 D N -0.347 119.974 120.400 -0.132 0.000 2.117 186 D HA -0.059 4.580 4.640 -0.000 0.000 0.198 186 D C 2.100 178.355 176.300 -0.074 0.000 0.982 186 D CA 1.440 55.384 54.000 -0.094 0.000 0.828 186 D CB -0.755 39.992 40.800 -0.088 0.000 0.967 186 D HN 0.419 nan 8.370 nan 0.000 0.464 187 G N 0.705 109.467 108.800 -0.063 0.000 2.421 187 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 187 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 187 G C 1.862 176.729 174.900 -0.054 0.000 1.171 187 G CA 0.897 45.974 45.100 -0.037 0.000 0.775 187 G HN 0.241 nan 8.290 nan 0.000 0.543 188 V N 1.355 121.198 119.914 -0.118 0.000 2.343 188 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 188 V C 2.520 178.438 176.094 -0.292 0.000 1.051 188 V CA 2.147 64.264 62.300 -0.306 0.000 1.036 188 V CB -0.790 30.783 31.823 -0.417 0.000 0.654 188 V HN 0.463 nan 8.190 nan 0.000 0.451 189 N N 0.123 118.716 118.700 -0.179 0.000 2.084 189 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 189 N C 1.998 177.463 175.510 -0.075 0.000 1.030 189 N CA 1.535 54.509 53.050 -0.127 0.000 0.849 189 N CB -0.207 38.228 38.487 -0.088 0.000 1.012 189 N HN 0.376 nan 8.380 nan 0.000 0.423 190 S N 1.013 116.682 115.700 -0.052 0.000 2.383 190 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 190 S C 1.643 176.250 174.600 0.012 0.000 1.030 190 S CA 0.927 59.116 58.200 -0.019 0.000 1.002 190 S CB -0.155 63.036 63.200 -0.016 0.000 0.829 190 S HN 0.276 nan 8.310 nan 0.000 0.467 191 L N 0.513 121.759 121.223 0.039 0.000 2.653 191 L HA 0.272 4.612 4.340 -0.000 0.000 0.231 191 L C 1.256 178.268 176.870 0.237 0.000 1.153 191 L CA -0.051 54.868 54.840 0.133 0.000 0.933 191 L CB -0.170 42.006 42.059 0.195 0.000 1.175 191 L HN 0.040 nan 8.230 nan 0.000 0.473 192 R N 2.120 122.681 120.500 0.102 0.000 4.556 192 R HA 0.023 4.363 4.340 -0.000 0.000 0.197 192 R C -0.097 176.279 176.300 0.128 0.000 1.791 192 R CA -0.360 55.812 56.100 0.120 0.000 1.526 192 R CB -0.344 29.914 30.300 -0.069 0.000 1.410 192 R HN 0.281 nan 8.270 nan 0.000 0.826 193 D N -0.342 120.152 120.400 0.156 0.000 2.414 193 D HA 0.025 4.665 4.640 -0.000 0.000 0.259 193 D C 0.944 177.312 176.300 0.115 0.000 1.269 193 D CA -0.434 53.626 54.000 0.101 0.000 1.028 193 D CB 0.374 41.222 40.800 0.079 0.000 1.093 193 D HN 0.137 nan 8.370 nan 0.000 0.545 194 G N -1.541 107.309 108.800 0.083 0.000 3.383 194 G HA2 0.077 4.037 3.960 -0.000 0.000 0.251 194 G HA3 0.077 4.037 3.960 -0.000 0.000 0.251 194 G C 0.608 175.561 174.900 0.089 0.000 1.203 194 G CA -0.332 44.819 45.100 0.086 0.000 0.852 194 G HN 0.404 nan 8.290 nan 0.000 0.531 195 K N -0.581 119.872 120.400 0.088 0.000 2.502 195 K HA 0.167 4.487 4.320 -0.000 0.000 0.211 195 K C 0.934 177.572 176.600 0.062 0.000 1.259 195 K CA -0.308 56.021 56.287 0.070 0.000 0.983 195 K CB 0.798 33.326 32.500 0.047 0.000 1.054 195 K HN 0.351 nan 8.250 nan 0.000 0.572 196 R N 0.158 120.694 120.500 0.061 0.000 2.668 196 R HA 0.577 4.917 4.340 -0.000 0.000 0.279 196 R C -0.689 175.593 176.300 -0.029 0.000 0.976 196 R CA -0.578 55.503 56.100 -0.032 0.000 0.978 196 R CB 1.674 31.886 30.300 -0.146 0.000 1.133 196 R HN -0.261 nan 8.270 nan 0.000 0.484 197 S N 0.950 116.579 115.700 -0.119 0.000 2.704 197 S HA 0.654 5.124 4.470 -0.000 0.000 0.305 197 S C -1.085 173.353 174.600 -0.271 0.000 1.107 197 S CA -0.611 57.602 58.200 0.022 0.000 0.993 197 S CB 0.757 64.026 63.200 0.115 0.000 1.110 197 S HN 0.457 nan 8.310 nan 0.000 0.534 198 F N 0.522 120.570 119.950 0.163 0.000 2.578 198 F HA 0.575 5.102 4.527 -0.000 0.000 0.311 198 F C -0.494 175.400 175.800 0.157 0.000 1.094 198 F CA -0.750 57.336 58.000 0.142 0.000 0.923 198 F CB 1.330 40.412 39.000 0.135 0.000 1.230 198 F HN 0.261 nan 8.300 nan 0.000 0.450 199 I N 4.648 125.383 120.570 0.275 0.000 2.448 199 I HA 0.407 4.577 4.170 -0.000 0.000 0.281 199 I C -1.026 175.208 176.117 0.196 0.000 1.027 199 I CA -0.360 61.058 61.300 0.196 0.000 1.111 199 I CB 1.414 39.452 38.000 0.064 0.000 1.236 199 I HN 0.436 nan 8.210 nan 0.000 0.452 200 I N 6.784 127.481 120.570 0.211 0.000 2.339 200 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 200 I C -0.272 175.928 176.117 0.138 0.000 0.994 200 I CA -0.883 60.517 61.300 0.167 0.000 1.191 200 I CB 1.839 39.933 38.000 0.157 0.000 1.343 200 I HN 0.158 nan 8.210 nan 0.000 0.458 201 V N 5.119 125.098 119.914 0.108 0.000 2.318 201 V HA 0.345 4.465 4.120 -0.000 0.000 0.271 201 V C 0.319 176.465 176.094 0.086 0.000 1.030 201 V CA -0.108 62.248 62.300 0.094 0.000 0.844 201 V CB 1.054 32.921 31.823 0.073 0.000 1.015 201 V HN 0.830 nan 8.190 nan 0.000 0.460 202 T N 2.594 117.201 114.554 0.089 0.000 3.365 202 T HA 0.369 4.719 4.350 -0.000 0.000 0.290 202 T C 0.538 175.283 174.700 0.074 0.000 0.941 202 T CA 0.423 62.571 62.100 0.079 0.000 1.522 202 T CB -0.143 68.776 68.868 0.085 0.000 0.865 202 T HN 0.934 nan 8.240 nan 0.000 0.572 203 H N 0.067 119.178 119.070 0.069 0.000 2.582 203 H HA 0.262 4.818 4.556 -0.000 0.000 0.269 203 H C 1.974 177.336 175.328 0.057 0.000 0.962 203 H CA 1.128 57.213 56.048 0.062 0.000 1.230 203 H CB -0.520 29.282 29.762 0.067 0.000 1.445 203 H HN 0.867 nan 8.280 nan 0.000 0.528 204 Y N 0.483 120.817 120.300 0.057 0.000 2.639 204 Y HA 0.356 4.906 4.550 -0.000 0.000 0.297 204 Y C 1.281 177.212 175.900 0.051 0.000 1.151 204 Y CA 1.302 59.434 58.100 0.052 0.000 1.335 204 Y CB -0.309 38.180 38.460 0.049 0.000 0.994 204 Y HN 0.637 nan 8.280 nan 0.000 0.548 205 Q N -1.974 117.860 119.800 0.056 0.000 2.943 205 Q HA 0.454 4.794 4.340 -0.000 0.000 0.341 205 Q C 0.110 176.141 176.000 0.053 0.000 0.858 205 Q CA -0.565 55.273 55.803 0.058 0.000 0.804 205 Q CB 0.937 29.720 28.738 0.076 0.000 1.399 205 Q HN 0.395 nan 8.270 nan 0.000 0.511 206 R N 1.431 121.966 120.500 0.058 0.000 2.748 206 R HA 0.173 4.513 4.340 -0.000 0.000 0.395 206 R C 0.218 176.539 176.300 0.035 0.000 1.128 206 R CA 0.097 56.207 56.100 0.017 0.000 1.042 206 R CB -0.343 29.936 30.300 -0.034 0.000 1.392 206 R HN 0.703 nan 8.270 nan 0.000 0.582 207 I N -2.307 118.364 120.570 0.168 0.000 3.684 207 I HA 0.109 4.279 4.170 -0.000 0.000 0.304 207 I C 1.265 177.528 176.117 0.243 0.000 1.278 207 I CA 0.391 61.929 61.300 0.397 0.000 1.272 207 I CB -0.161 38.024 38.000 0.308 0.000 1.029 207 I HN 0.003 nan 8.210 nan 0.000 0.458 208 L N 0.505 121.787 121.223 0.099 0.000 2.093 208 L HA -0.108 4.231 4.340 -0.000 0.000 0.208 208 L C 1.984 178.871 176.870 0.027 0.000 1.085 208 L CA 1.398 56.278 54.840 0.066 0.000 0.755 208 L CB -0.964 41.124 42.059 0.049 0.000 0.904 208 L HN 0.172 nan 8.230 nan 0.000 0.435 209 D N -1.095 119.262 120.400 -0.072 0.000 2.182 209 D HA -0.198 4.442 4.640 -0.000 0.000 0.201 209 D C 1.954 178.176 176.300 -0.129 0.000 0.986 209 D CA 1.312 55.224 54.000 -0.147 0.000 0.847 209 D CB -0.002 40.626 40.800 -0.287 0.000 0.942 209 D HN 0.304 nan 8.370 nan 0.000 0.467 210 Y N -0.031 120.263 120.300 -0.010 0.000 2.206 210 Y HA 0.061 4.611 4.550 -0.000 0.000 0.292 210 Y C 2.125 177.994 175.900 -0.052 0.000 1.123 210 Y CA 0.612 58.696 58.100 -0.027 0.000 1.142 210 Y CB -0.412 38.035 38.460 -0.023 0.000 1.006 210 Y HN 0.064 nan 8.280 nan 0.000 0.518 211 I N -3.201 117.435 120.570 0.111 0.000 3.956 211 I HA 0.318 4.488 4.170 -0.000 0.000 0.333 211 I C -0.150 175.930 176.117 -0.061 0.000 1.302 211 I CA -0.267 61.033 61.300 0.000 0.000 1.122 211 I CB 0.078 38.059 38.000 -0.032 0.000 1.013 211 I HN -0.220 nan 8.210 nan 0.000 0.405 212 K N 1.455 121.818 120.400 -0.061 0.000 4.868 212 K HA -0.108 4.212 4.320 -0.000 0.000 0.314 212 K C -2.381 174.160 176.600 -0.098 0.000 0.932 212 K CA 0.196 56.396 56.287 -0.144 0.000 0.998 212 K CB -1.419 30.883 32.500 -0.330 0.000 1.704 212 K HN 0.358 nan 8.250 nan 0.000 0.426 213 P HA 0.013 nan 4.420 nan 0.000 0.270 213 P C 0.333 177.598 177.300 -0.059 0.000 1.223 213 P CA -0.273 62.828 63.100 0.003 0.000 0.785 213 P CB 0.594 32.325 31.700 0.052 0.000 0.923 214 D N -0.379 119.952 120.400 -0.114 0.000 2.240 214 D HA -0.006 4.634 4.640 -0.000 0.000 0.206 214 D C 0.040 175.911 176.300 -0.715 0.000 0.963 214 D CA 1.511 55.306 54.000 -0.342 0.000 0.863 214 D CB 0.202 40.853 40.800 -0.248 0.000 0.973 214 D HN 0.400 nan 8.370 nan 0.000 0.501 215 Y N -0.607 119.554 120.300 -0.231 0.000 2.581 215 Y HA 0.430 4.980 4.550 -0.000 0.000 0.345 215 Y C -0.377 175.375 175.900 -0.246 0.000 1.036 215 Y CA -1.015 56.896 58.100 -0.315 0.000 1.042 215 Y CB 2.338 40.503 38.460 -0.492 0.000 1.289 215 Y HN -0.428 nan 8.280 nan 0.000 0.471 216 V N 2.066 121.860 119.914 -0.199 0.000 2.488 216 V HA 0.342 4.462 4.120 -0.000 0.000 0.293 216 V C -1.336 174.614 176.094 -0.239 0.000 1.027 216 V CA -0.944 61.290 62.300 -0.110 0.000 0.862 216 V CB 1.086 32.872 31.823 -0.061 0.000 1.008 216 V HN 0.749 nan 8.190 nan 0.000 0.428 217 H N 2.423 121.563 119.070 0.118 0.000 2.457 217 H HA 0.698 5.254 4.556 0.000 0.000 0.335 217 H C -0.449 174.916 175.328 0.061 0.000 1.115 217 H CA -0.735 55.368 56.048 0.092 0.000 1.219 217 H CB 2.008 31.837 29.762 0.112 0.000 1.471 217 H HN 0.398 nan 8.280 nan 0.000 0.491 218 V N 4.301 124.294 119.914 0.131 0.000 2.328 218 V HA 0.142 4.262 4.120 -0.000 0.000 0.278 218 V C -0.050 176.118 176.094 0.123 0.000 1.021 218 V CA -0.593 61.758 62.300 0.086 0.000 0.838 218 V CB 0.985 32.809 31.823 0.000 0.000 0.999 218 V HN 0.566 nan 8.190 nan 0.000 0.447 219 L N 5.930 127.233 121.223 0.134 0.000 2.305 219 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 219 L C -1.101 175.895 176.870 0.210 0.000 1.085 219 L CA -0.329 54.593 54.840 0.137 0.000 0.813 219 L CB 0.824 42.941 42.059 0.096 0.000 1.157 219 L HN 0.726 nan 8.230 nan 0.000 0.436 220 Y N 4.586 124.914 120.300 0.047 0.000 2.401 220 Y HA 0.237 4.787 4.550 0.000 0.000 0.330 220 Y C -0.243 175.686 175.900 0.048 0.000 1.071 220 Y CA -1.034 57.102 58.100 0.061 0.000 1.049 220 Y CB 1.187 39.697 38.460 0.084 0.000 1.239 220 Y HN 0.717 nan 8.280 nan 0.000 0.437 221 Q N 4.305 123.766 119.800 -0.565 0.000 2.494 221 Q HA -0.218 4.122 4.340 -0.000 0.000 0.266 221 Q C 1.006 176.862 176.000 -0.240 0.000 1.053 221 Q CA 1.768 57.252 55.803 -0.533 0.000 1.029 221 Q CB -1.664 26.588 28.738 -0.811 0.000 1.423 221 Q HN 1.756 nan 8.270 nan 0.000 0.516 222 G N -0.536 108.184 108.800 -0.134 0.000 2.176 222 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 222 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 222 G C 0.091 174.944 174.900 -0.078 0.000 0.979 222 G CA 0.424 45.471 45.100 -0.088 0.000 0.641 222 G HN 0.316 nan 8.290 nan 0.000 0.530 223 R N -0.602 119.865 120.500 -0.056 0.000 2.750 223 R HA 0.626 4.966 4.340 -0.000 0.000 0.281 223 R C -0.084 176.238 176.300 0.036 0.000 0.972 223 R CA -1.113 54.971 56.100 -0.027 0.000 0.912 223 R CB 1.717 32.002 30.300 -0.025 0.000 1.187 223 R HN 0.156 nan 8.270 nan 0.000 0.464 224 I N 2.917 123.506 120.570 0.032 0.000 2.406 224 I HA -0.068 4.102 4.170 -0.000 0.000 0.293 224 I C 1.319 177.491 176.117 0.091 0.000 1.101 224 I CA 0.072 61.417 61.300 0.076 0.000 1.334 224 I CB 1.057 39.097 38.000 0.067 0.000 1.421 224 I HN 0.517 nan 8.210 nan 0.000 0.513 225 V N 6.545 126.528 119.914 0.115 0.000 2.302 225 V HA -0.053 4.067 4.120 -0.000 0.000 0.243 225 V C 0.973 177.095 176.094 0.048 0.000 1.036 225 V CA 1.510 63.870 62.300 0.101 0.000 1.020 225 V CB -0.118 31.790 31.823 0.141 0.000 0.657 225 V HN 0.647 nan 8.190 nan 0.000 0.453 226 K N -0.664 119.753 120.400 0.029 0.000 2.482 226 K HA 0.576 4.896 4.320 -0.000 0.000 0.257 226 K C -1.391 175.214 176.600 0.009 0.000 0.969 226 K CA -0.244 56.035 56.287 -0.013 0.000 0.842 226 K CB 2.330 34.771 32.500 -0.099 0.000 1.359 226 K HN 0.355 nan 8.250 nan 0.000 0.441 227 S N 0.006 115.695 115.700 -0.018 0.000 2.543 227 S HA 0.787 5.257 4.470 -0.000 0.000 0.274 227 S C -0.478 174.081 174.600 -0.068 0.000 1.149 227 S CA -0.511 57.645 58.200 -0.072 0.000 0.866 227 S CB 1.805 64.966 63.200 -0.065 0.000 1.111 227 S HN 0.845 nan 8.310 nan 0.000 0.457 228 G N 1.446 110.185 108.800 -0.101 0.000 3.111 228 G HA2 0.691 4.651 3.960 -0.000 0.000 0.158 228 G HA3 0.691 4.651 3.960 -0.000 0.000 0.158 228 G C -1.509 173.327 174.900 -0.107 0.000 1.161 228 G CA 0.161 45.217 45.100 -0.074 0.000 1.025 228 G HN 0.915 nan 8.290 nan 0.000 0.619 229 D N -1.268 119.039 120.400 -0.155 0.000 2.723 229 D HA 0.411 5.051 4.640 -0.000 0.000 0.247 229 D C 1.305 177.539 176.300 -0.110 0.000 1.134 229 D CA -0.463 53.440 54.000 -0.161 0.000 1.099 229 D CB -0.121 40.595 40.800 -0.140 0.000 1.287 229 D HN 0.506 nan 8.370 nan 0.000 0.634 230 F N -1.156 118.702 119.950 -0.155 0.000 2.373 230 F HA -0.034 4.493 4.527 -0.000 0.000 0.300 230 F C 1.567 177.312 175.800 -0.093 0.000 1.080 230 F CA 1.228 59.162 58.000 -0.110 0.000 1.417 230 F CB -1.006 37.934 39.000 -0.100 0.000 1.070 230 F HN 0.298 nan 8.300 nan 0.000 0.546 231 T N -1.900 112.161 114.554 -0.821 0.000 3.081 231 T HA 0.083 4.433 4.350 -0.000 0.000 0.250 231 T C 1.781 176.284 174.700 -0.328 0.000 1.100 231 T CA 0.230 61.940 62.100 -0.650 0.000 1.038 231 T CB -0.308 68.144 68.868 -0.694 0.000 0.962 231 T HN 0.381 nan 8.240 nan 0.000 0.516 232 L N 2.093 123.164 121.223 -0.253 0.000 2.187 232 L HA -0.037 4.303 4.340 -0.000 0.000 0.213 232 L C 2.158 178.937 176.870 -0.153 0.000 1.100 232 L CA 1.539 56.272 54.840 -0.179 0.000 0.765 232 L CB -1.074 40.895 42.059 -0.149 0.000 0.904 232 L HN 0.263 nan 8.230 nan 0.000 0.437 233 V N 0.554 120.387 119.914 -0.135 0.000 2.548 233 V HA -0.172 3.947 4.120 -0.000 0.000 0.249 233 V C 3.111 179.142 176.094 -0.104 0.000 1.055 233 V CA 2.013 64.249 62.300 -0.107 0.000 1.065 233 V CB -1.277 30.501 31.823 -0.075 0.000 0.681 233 V HN 0.580 nan 8.190 nan 0.000 0.462 234 K N -0.140 120.189 120.400 -0.117 0.000 2.262 234 K HA -0.002 4.318 4.320 -0.000 0.000 0.200 234 K C 2.026 178.568 176.600 -0.095 0.000 1.049 234 K CA 1.063 57.291 56.287 -0.098 0.000 0.979 234 K CB -0.496 31.942 32.500 -0.104 0.000 0.773 234 K HN 0.559 nan 8.250 nan 0.000 0.474 235 Q N -0.144 119.585 119.800 -0.120 0.000 2.084 235 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 235 Q C 2.022 177.969 176.000 -0.088 0.000 0.978 235 Q CA 1.387 57.125 55.803 -0.108 0.000 0.844 235 Q CB -0.153 28.505 28.738 -0.133 0.000 0.898 235 Q HN 0.611 nan 8.270 nan 0.000 0.426 236 L N 0.215 121.372 121.223 -0.109 0.000 2.313 236 L HA -0.048 4.292 4.340 -0.000 0.000 0.214 236 L C 1.672 178.514 176.870 -0.047 0.000 1.119 236 L CA 0.562 55.343 54.840 -0.098 0.000 0.809 236 L CB 0.032 41.986 42.059 -0.174 0.000 0.933 236 L HN 0.140 nan 8.230 nan 0.000 0.449 237 E N 0.588 120.752 120.200 -0.060 0.000 2.368 237 E HA 0.014 4.364 4.350 -0.000 0.000 0.188 237 E C 1.306 177.893 176.600 -0.021 0.000 1.061 237 E CA 0.774 57.149 56.400 -0.041 0.000 0.933 237 E CB 0.145 29.817 29.700 -0.048 0.000 1.091 237 E HN 0.399 nan 8.360 nan 0.000 0.458 238 E N -0.134 120.059 120.200 -0.012 0.000 2.441 238 E HA 0.134 4.484 4.350 -0.000 0.000 0.212 238 E C 0.859 177.472 176.600 0.021 0.000 0.840 238 E CA 0.075 56.471 56.400 -0.006 0.000 1.143 238 E CB -0.080 29.607 29.700 -0.022 0.000 1.153 238 E HN 0.325 nan 8.360 nan 0.000 0.539 239 Q N -0.104 119.730 119.800 0.058 0.000 2.404 239 Q HA 0.420 4.760 4.340 -0.000 0.000 0.368 239 Q C 0.779 176.857 176.000 0.130 0.000 0.939 239 Q CA -0.246 55.629 55.803 0.120 0.000 1.099 239 Q CB 0.661 29.514 28.738 0.192 0.000 1.284 239 Q HN 0.562 nan 8.270 nan 0.000 0.421 240 G N 0.511 109.338 108.800 0.045 0.000 2.280 240 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.282 240 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.282 240 G C 0.237 175.114 174.900 -0.038 0.000 1.000 240 G CA 0.783 45.891 45.100 0.013 0.000 0.751 240 G HN 0.572 nan 8.290 nan 0.000 0.515 241 Y N 0.151 120.347 120.300 -0.174 0.000 2.457 241 Y HA 0.307 4.857 4.550 -0.000 0.000 0.263 241 Y C 2.659 178.000 175.900 -0.932 0.000 1.164 241 Y CA 0.372 58.075 58.100 -0.663 0.000 1.274 241 Y CB 0.101 38.225 38.460 -0.561 0.000 1.097 241 Y HN 0.204 nan 8.280 nan 0.000 0.523 242 G N 1.525 110.150 108.800 -0.293 0.000 2.596 242 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.223 242 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.223 242 G C 1.419 176.199 174.900 -0.200 0.000 1.120 242 G CA 1.247 46.235 45.100 -0.186 0.000 0.752 242 G HN 0.750 nan 8.290 nan 0.000 0.596 243 W N 0.434 121.742 121.300 0.014 0.000 2.560 243 W HA 0.224 4.884 4.660 -0.000 0.000 0.252 243 W C 0.616 177.144 176.519 0.015 0.000 1.242 243 W CA -0.296 57.051 57.345 0.004 0.000 1.242 243 W CB -1.151 28.297 29.460 -0.020 0.000 1.136 243 W HN 0.058 nan 8.180 nan 0.000 0.625 244 L N 0.000 120.972 121.223 -0.419 0.000 2.949 244 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 244 L CA 0.000 54.678 54.840 -0.270 0.000 0.813 244 L CB 0.000 41.756 42.059 -0.506 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502