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 1kqo_1_F DATA FIRST_RESID 5 DATA SEQUENCE EKTEVVLLAC GSFNPITNMH LRLFELAKDY MNGTGRYTVV KGIISPVGDA DATA SEQUENCE YKKKGLIPAY HRVIMAELAT KNSKWVEVDT WESLQKEWKE TLKVLRHHQE DATA SEQUENCE KLEAXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXAVPKVKLL DATA SEQUENCE CGADLLESFA VPNLWKSEDI TQIVANYGLI CVTRAGNDAQ KFIYESDVLW DATA SEQUENCE KHRSNIHVVN EWIANDISST KIRRALRRGQ SIRYLVPDLV QEYIEKHNLY DATA SEQUENCE SSESEDRNAG VILAPLQRNT A 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.553 176.600 -0.078 0.000 1.382 5 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 5 E CB 0.000 29.674 29.700 -0.042 0.000 0.812 6 K N 0.178 120.535 120.400 -0.071 0.000 2.221 6 K HA 0.760 5.080 4.320 -0.000 0.000 0.243 6 K C -0.986 175.575 176.600 -0.066 0.000 0.968 6 K CA -0.883 55.348 56.287 -0.093 0.000 0.846 6 K CB 1.908 34.365 32.500 -0.073 0.000 1.141 6 K HN 0.250 nan 8.250 nan 0.000 0.434 7 T N 2.023 116.525 114.554 -0.086 0.000 2.743 7 T HA 0.105 4.455 4.350 -0.000 0.000 0.293 7 T C -0.399 174.352 174.700 0.085 0.000 0.945 7 T CA -0.475 61.624 62.100 -0.001 0.000 1.030 7 T CB 0.386 69.263 68.868 0.014 0.000 0.912 7 T HN 0.359 nan 8.240 nan 0.000 0.483 8 E N 2.605 122.847 120.200 0.071 0.000 2.180 8 E HA 0.343 4.693 4.350 -0.000 0.000 0.283 8 E C 0.164 176.830 176.600 0.110 0.000 1.061 8 E CA -0.535 55.914 56.400 0.081 0.000 0.861 8 E CB 0.787 30.519 29.700 0.054 0.000 1.056 8 E HN 0.492 nan 8.360 nan 0.000 0.407 9 V N 0.535 120.526 119.914 0.127 0.000 2.732 9 V HA 0.610 4.730 4.120 -0.000 0.000 0.310 9 V C -0.129 176.042 176.094 0.128 0.000 1.053 9 V CA -0.852 61.523 62.300 0.126 0.000 0.957 9 V CB 1.835 33.722 31.823 0.107 0.000 1.018 9 V HN 0.264 nan 8.190 nan 0.000 0.452 10 V N 4.701 124.696 119.914 0.135 0.000 2.444 10 V HA 0.446 4.566 4.120 -0.000 0.000 0.294 10 V C -0.174 176.015 176.094 0.158 0.000 1.022 10 V CA -0.462 61.933 62.300 0.158 0.000 0.850 10 V CB 1.476 33.375 31.823 0.127 0.000 0.992 10 V HN 0.820 nan 8.190 nan 0.000 0.426 11 L N 5.692 127.043 121.223 0.213 0.000 2.260 11 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 11 L C -0.474 176.491 176.870 0.159 0.000 1.057 11 L CA -0.334 54.605 54.840 0.165 0.000 0.811 11 L CB 1.140 43.312 42.059 0.188 0.000 1.184 11 L HN 0.477 nan 8.230 nan 0.000 0.429 12 L N 4.307 125.580 121.223 0.083 0.000 2.287 12 L HA 0.736 5.076 4.340 -0.000 0.000 0.287 12 L C -0.197 176.720 176.870 0.077 0.000 1.022 12 L CA -0.053 54.827 54.840 0.067 0.000 0.814 12 L CB 1.388 43.460 42.059 0.021 0.000 1.217 12 L HN 0.638 nan 8.230 nan 0.000 0.420 13 A N 5.059 127.976 122.820 0.162 0.000 2.285 13 A HA 0.633 4.953 4.320 -0.000 0.000 0.310 13 A C -0.687 177.088 177.584 0.318 0.000 1.266 13 A CA -0.462 51.694 52.037 0.200 0.000 0.832 13 A CB 0.534 19.671 19.000 0.229 0.000 1.163 13 A HN 0.760 nan 8.150 nan 0.000 0.499 14 C N 1.879 121.309 119.300 0.216 0.000 2.358 14 C HA 0.970 5.430 4.460 -0.000 0.000 0.342 14 C C 0.967 175.983 174.990 0.044 0.000 1.234 14 C CA 0.719 59.848 59.018 0.184 0.000 1.969 14 C CB 0.682 28.499 27.740 0.128 0.000 2.346 14 C HN 1.270 nan 8.230 nan 0.000 0.525 15 G N 1.451 110.167 108.800 -0.139 0.000 2.349 15 G HA2 0.377 4.337 3.960 -0.000 0.000 0.294 15 G HA3 0.377 4.337 3.960 -0.000 0.000 0.294 15 G C 0.151 174.709 174.900 -0.570 0.000 1.380 15 G CA -0.010 44.766 45.100 -0.540 0.000 0.811 15 G HN 0.483 nan 8.290 nan 0.000 0.519 16 S N -0.937 114.472 115.700 -0.485 0.000 2.439 16 S HA 0.187 4.657 4.470 -0.000 0.000 0.224 16 S C 0.715 175.246 174.600 -0.116 0.000 1.029 16 S CA 0.498 58.598 58.200 -0.167 0.000 0.946 16 S CB -0.415 62.796 63.200 0.017 0.000 0.797 16 S HN 0.891 nan 8.310 nan 0.000 0.504 17 F N 1.840 121.740 119.950 -0.083 0.000 2.773 17 F HA -0.192 4.335 4.527 0.000 0.000 0.251 17 F C 0.339 176.135 175.800 -0.006 0.000 1.020 17 F CA -0.075 57.806 58.000 -0.197 0.000 0.924 17 F CB -1.842 37.028 39.000 -0.216 0.000 0.919 17 F HN 0.164 nan 8.300 nan 0.000 0.846 18 N N 1.949 120.732 118.700 0.140 0.000 2.886 18 N HA 0.357 5.097 4.740 -0.000 0.000 0.285 18 N C -2.629 172.935 175.510 0.089 0.000 1.706 18 N CA -1.875 51.301 53.050 0.211 0.000 0.904 18 N CB 1.060 39.665 38.487 0.197 0.000 1.224 18 N HN 0.092 nan 8.380 nan 0.000 0.488 19 P HA 0.327 nan 4.420 nan 0.000 0.290 19 P C -0.251 177.157 177.300 0.179 0.000 1.302 19 P CA -0.793 62.407 63.100 0.166 0.000 0.893 19 P CB 1.839 33.641 31.700 0.170 0.000 1.272 20 I N 0.834 121.509 120.570 0.174 0.000 2.648 20 I HA 0.151 4.321 4.170 -0.000 0.000 0.284 20 I C 0.193 176.493 176.117 0.305 0.000 1.153 20 I CA 0.607 62.026 61.300 0.199 0.000 1.426 20 I CB 0.638 38.631 38.000 -0.011 0.000 1.381 20 I HN 0.478 nan 8.210 nan 0.000 0.571 21 T N 2.604 117.503 114.554 0.576 0.000 2.907 21 T HA 0.327 4.677 4.350 -0.000 0.000 0.290 21 T C 0.858 175.659 174.700 0.169 0.000 1.066 21 T CA -0.854 61.394 62.100 0.246 0.000 1.012 21 T CB 1.381 70.322 68.868 0.121 0.000 1.184 21 T HN 0.600 nan 8.240 nan 0.000 0.522 22 N N 0.334 119.086 118.700 0.088 0.000 2.192 22 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 22 N C 1.690 177.239 175.510 0.065 0.000 1.013 22 N CA 1.203 54.298 53.050 0.074 0.000 0.863 22 N CB -0.517 38.008 38.487 0.064 0.000 0.990 22 N HN 0.650 nan 8.380 nan 0.000 0.430 23 M N 0.429 120.031 119.600 0.003 0.000 2.159 23 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 23 M C 1.403 177.699 176.300 -0.007 0.000 1.063 23 M CA 1.588 56.861 55.300 -0.046 0.000 1.110 23 M CB -0.504 32.013 32.600 -0.137 0.000 1.374 23 M HN 0.215 nan 8.290 nan 0.000 0.411 24 H N 0.567 119.726 119.070 0.147 0.000 2.353 24 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 24 H C 2.273 177.751 175.328 0.250 0.000 1.090 24 H CA 1.760 57.950 56.048 0.236 0.000 1.327 24 H CB -0.584 29.374 29.762 0.327 0.000 1.383 24 H HN 0.428 nan 8.280 nan 0.000 0.508 25 L N 0.224 121.608 121.223 0.269 0.000 2.056 25 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 25 L C 2.784 179.795 176.870 0.236 0.000 1.078 25 L CA 0.874 55.822 54.840 0.179 0.000 0.749 25 L CB -0.298 41.795 42.059 0.056 0.000 0.901 25 L HN 0.079 nan 8.230 nan 0.000 0.433 26 R N 0.432 121.039 120.500 0.177 0.000 2.127 26 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 26 R C 2.037 178.438 176.300 0.169 0.000 1.134 26 R CA 1.325 57.517 56.100 0.153 0.000 0.975 26 R CB -0.716 29.640 30.300 0.093 0.000 0.865 26 R HN 0.127 nan 8.270 nan 0.000 0.447 27 L N -0.591 120.736 121.223 0.173 0.000 2.012 27 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 27 L C 1.835 178.751 176.870 0.077 0.000 1.073 27 L CA 1.787 56.677 54.840 0.083 0.000 0.748 27 L CB -0.726 41.367 42.059 0.056 0.000 0.891 27 L HN 0.147 nan 8.230 nan 0.000 0.431 28 F N -0.230 119.795 119.950 0.125 0.000 2.146 28 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 28 F C 2.499 178.575 175.800 0.460 0.000 1.096 28 F CA 1.208 59.344 58.000 0.227 0.000 1.275 28 F CB -0.532 38.428 39.000 -0.066 0.000 1.008 28 F HN 0.118 nan 8.300 nan 0.000 0.480 29 E N 0.404 120.936 120.200 0.553 0.000 2.077 29 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 29 E C 2.505 179.260 176.600 0.259 0.000 0.989 29 E CA 0.909 57.575 56.400 0.443 0.000 0.800 29 E CB -0.828 29.056 29.700 0.307 0.000 0.746 29 E HN 0.410 nan 8.360 nan 0.000 0.452 30 L N 0.581 121.921 121.223 0.195 0.000 2.012 30 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 30 L C 2.544 179.486 176.870 0.120 0.000 1.073 30 L CA 1.408 56.322 54.840 0.123 0.000 0.748 30 L CB -0.471 41.626 42.059 0.063 0.000 0.891 30 L HN 0.092 nan 8.230 nan 0.000 0.431 31 A N -0.296 122.589 122.820 0.109 0.000 1.898 31 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 31 A C 2.349 180.007 177.584 0.123 0.000 1.181 31 A CA 1.935 54.026 52.037 0.090 0.000 0.620 31 A CB -0.439 18.576 19.000 0.024 0.000 0.819 31 A HN 0.352 nan 8.150 nan 0.000 0.442 32 K N -0.524 119.950 120.400 0.123 0.000 2.057 32 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 32 K C 1.328 177.894 176.600 -0.056 0.000 1.049 32 K CA 1.751 58.003 56.287 -0.059 0.000 0.931 32 K CB -0.205 32.064 32.500 -0.385 0.000 0.714 32 K HN 0.326 nan 8.250 nan 0.000 0.440 33 D N -0.484 119.924 120.400 0.013 0.000 2.117 33 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 33 D C 1.642 177.967 176.300 0.042 0.000 0.987 33 D CA 0.991 55.002 54.000 0.017 0.000 0.829 33 D CB -0.219 40.618 40.800 0.061 0.000 0.961 33 D HN 0.332 nan 8.370 nan 0.000 0.460 34 Y N 0.581 120.864 120.300 -0.028 0.000 2.184 34 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 34 Y C 2.134 177.990 175.900 -0.073 0.000 1.129 34 Y CA 1.333 59.412 58.100 -0.035 0.000 1.144 34 Y CB -0.093 38.344 38.460 -0.039 0.000 0.995 34 Y HN -0.188 nan 8.280 nan 0.000 0.513 35 M N 0.582 120.169 119.600 -0.023 0.000 2.117 35 M HA -0.210 4.270 4.480 -0.000 0.000 0.262 35 M C 1.622 177.844 176.300 -0.130 0.000 1.065 35 M CA 1.358 56.542 55.300 -0.193 0.000 1.114 35 M CB -1.282 31.229 32.600 -0.149 0.000 1.361 35 M HN 0.362 nan 8.290 nan 0.000 0.408 36 N N 0.294 118.936 118.700 -0.097 0.000 2.331 36 N HA -0.030 4.710 4.740 -0.000 0.000 0.180 36 N C 1.673 177.126 175.510 -0.095 0.000 1.019 36 N CA 1.260 54.265 53.050 -0.075 0.000 0.881 36 N CB -0.470 37.963 38.487 -0.090 0.000 0.972 36 N HN 0.446 nan 8.380 nan 0.000 0.435 37 G N -0.268 108.448 108.800 -0.140 0.000 2.848 37 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.208 37 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.208 37 G C 1.324 176.119 174.900 -0.176 0.000 1.152 37 G CA 1.048 46.067 45.100 -0.134 0.000 0.789 37 G HN 0.438 nan 8.290 nan 0.000 0.531 38 T N -3.847 110.580 114.554 -0.213 0.000 3.057 38 T HA 0.340 4.690 4.350 -0.000 0.000 0.254 38 T C 2.122 176.766 174.700 -0.093 0.000 1.094 38 T CA 1.030 63.023 62.100 -0.179 0.000 1.088 38 T CB 0.164 68.932 68.868 -0.167 0.000 0.934 38 T HN 1.082 nan 8.240 nan 0.000 0.497 39 G N 2.910 111.663 108.800 -0.078 0.000 2.245 39 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.264 39 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.264 39 G C 1.030 175.873 174.900 -0.095 0.000 0.985 39 G CA 0.447 45.504 45.100 -0.072 0.000 0.625 39 G HN 0.804 nan 8.290 nan 0.000 0.536 40 R N -0.963 119.455 120.500 -0.135 0.000 2.393 40 R HA 0.579 4.919 4.340 -0.000 0.000 0.244 40 R C 0.307 176.303 176.300 -0.507 0.000 0.920 40 R CA -0.089 55.823 56.100 -0.314 0.000 1.076 40 R CB 0.109 30.163 30.300 -0.410 0.000 1.119 40 R HN 0.412 nan 8.270 nan 0.000 0.524 41 Y N -0.584 119.665 120.300 -0.084 0.000 2.669 41 Y HA 0.514 5.064 4.550 0.000 0.000 0.335 41 Y C -0.238 175.622 175.900 -0.066 0.000 1.116 41 Y CA -1.209 56.852 58.100 -0.066 0.000 1.081 41 Y CB 2.579 40.994 38.460 -0.076 0.000 1.297 41 Y HN -0.242 nan 8.280 nan 0.000 0.484 42 T N 1.369 116.008 114.554 0.140 0.000 3.186 42 T HA 0.310 4.660 4.350 -0.000 0.000 0.320 42 T C -1.484 173.238 174.700 0.038 0.000 0.955 42 T CA -0.611 61.515 62.100 0.044 0.000 1.030 42 T CB 0.603 69.481 68.868 0.017 0.000 1.013 42 T HN 0.348 nan 8.240 nan 0.000 0.454 43 V N 4.777 124.681 119.914 -0.017 0.000 2.439 43 V HA 0.117 4.237 4.120 -0.000 0.000 0.271 43 V C 1.587 177.674 176.094 -0.013 0.000 1.040 43 V CA 0.062 62.353 62.300 -0.016 0.000 1.002 43 V CB 0.726 32.485 31.823 -0.107 0.000 1.000 43 V HN 0.838 nan 8.190 nan 0.000 0.477 44 V N 1.562 121.525 119.914 0.082 0.000 3.644 44 V HA 0.458 4.578 4.120 -0.000 0.000 0.267 44 V C 0.518 176.729 176.094 0.195 0.000 1.277 44 V CA 0.539 62.899 62.300 0.100 0.000 1.096 44 V CB -0.189 31.682 31.823 0.080 0.000 0.828 44 V HN 0.770 nan 8.190 nan 0.000 0.446 45 K N -0.506 120.077 120.400 0.304 0.000 2.610 45 K HA 0.577 4.897 4.320 -0.000 0.000 0.278 45 K C -1.106 175.753 176.600 0.432 0.000 0.964 45 K CA -0.013 56.484 56.287 0.350 0.000 0.859 45 K CB 2.102 34.706 32.500 0.174 0.000 1.434 45 K HN 0.330 nan 8.250 nan 0.000 0.410 46 G N 2.825 111.761 108.800 0.228 0.000 2.590 46 G HA2 0.647 4.607 3.960 -0.000 0.000 0.310 46 G HA3 0.647 4.607 3.960 -0.000 0.000 0.310 46 G C -1.034 173.806 174.900 -0.101 0.000 1.347 46 G CA -0.555 44.601 45.100 0.094 0.000 0.963 46 G HN 0.399 nan 8.290 nan 0.000 0.494 47 I N 2.631 123.250 120.570 0.081 0.000 2.436 47 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 47 I C -0.407 175.714 176.117 0.007 0.000 1.010 47 I CA -0.693 60.564 61.300 -0.071 0.000 1.098 47 I CB 2.157 40.063 38.000 -0.158 0.000 1.266 47 I HN 0.216 nan 8.210 nan 0.000 0.434 48 I N 4.899 125.372 120.570 -0.162 0.000 2.315 48 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 48 I C 0.252 176.339 176.117 -0.051 0.000 1.006 48 I CA -0.041 61.165 61.300 -0.158 0.000 1.265 48 I CB 1.615 39.307 38.000 -0.513 0.000 1.387 48 I HN 0.463 nan 8.210 nan 0.000 0.475 49 S N 8.335 124.116 115.700 0.136 0.000 2.653 49 S HA 0.468 4.938 4.470 -0.000 0.000 0.272 49 S C -2.547 172.227 174.600 0.289 0.000 1.221 49 S CA -1.547 56.763 58.200 0.182 0.000 1.149 49 S CB 0.659 63.979 63.200 0.200 0.000 1.029 49 S HN 0.217 nan 8.310 nan 0.000 0.481 50 P HA 0.058 nan 4.420 nan 0.000 0.267 50 P C -0.076 177.318 177.300 0.156 0.000 1.205 50 P CA -0.200 63.083 63.100 0.304 0.000 0.765 50 P CB 0.678 32.499 31.700 0.201 0.000 0.828 51 V N 4.159 124.138 119.914 0.109 0.000 2.963 51 V HA 0.315 4.435 4.120 -0.000 0.000 0.306 51 V C 0.976 177.130 176.094 0.100 0.000 1.077 51 V CA 0.425 62.760 62.300 0.058 0.000 1.124 51 V CB 0.486 32.286 31.823 -0.038 0.000 0.987 51 V HN 0.732 nan 8.190 nan 0.000 0.487 52 G N 3.253 112.111 108.800 0.097 0.000 2.569 52 G HA2 0.146 4.106 3.960 -0.000 0.000 0.249 52 G HA3 0.146 4.106 3.960 -0.000 0.000 0.249 52 G C 0.508 175.499 174.900 0.152 0.000 1.216 52 G CA -0.119 45.033 45.100 0.087 0.000 0.845 52 G HN 0.832 nan 8.290 nan 0.000 0.568 53 D N 1.348 121.809 120.400 0.102 0.000 2.221 53 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 53 D C 2.505 178.866 176.300 0.102 0.000 0.982 53 D CA 1.339 55.397 54.000 0.098 0.000 0.857 53 D CB -0.087 40.749 40.800 0.060 0.000 0.934 53 D HN 0.438 nan 8.370 nan 0.000 0.475 54 A N 0.126 123.018 122.820 0.119 0.000 2.225 54 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 54 A C 1.796 179.470 177.584 0.150 0.000 1.164 54 A CA 0.454 52.564 52.037 0.121 0.000 0.710 54 A CB -0.744 18.338 19.000 0.136 0.000 0.780 54 A HN 0.248 nan 8.150 nan 0.000 0.473 55 Y N 0.431 120.723 120.300 -0.012 0.000 2.373 55 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 55 Y C 0.627 176.380 175.900 -0.245 0.000 1.129 55 Y CA 1.270 59.227 58.100 -0.239 0.000 1.226 55 Y CB 0.174 38.555 38.460 -0.132 0.000 1.000 55 Y HN 0.380 nan 8.280 nan 0.000 0.549 56 K N 0.899 121.207 120.400 -0.154 0.000 3.071 56 K HA -0.277 4.043 4.320 -0.000 0.000 0.265 56 K C -0.056 176.340 176.600 -0.340 0.000 1.060 56 K CA 0.896 57.056 56.287 -0.212 0.000 0.767 56 K CB -1.831 30.555 32.500 -0.189 0.000 1.241 56 K HN 0.509 nan 8.250 nan 0.000 0.486 57 K N 1.904 122.052 120.400 -0.421 0.000 2.298 57 K HA 0.123 4.443 4.320 -0.000 0.000 0.280 57 K C 0.282 176.771 176.600 -0.185 0.000 1.032 57 K CA -0.317 55.722 56.287 -0.414 0.000 0.958 57 K CB 0.644 32.892 32.500 -0.421 0.000 0.978 57 K HN 0.100 nan 8.250 nan 0.000 0.472 58 K N 2.255 122.563 120.400 -0.153 0.000 2.484 58 K HA -0.053 4.267 4.320 -0.000 0.000 0.280 58 K C 0.618 177.198 176.600 -0.033 0.000 1.013 58 K CA 1.388 57.627 56.287 -0.081 0.000 1.029 58 K CB 0.078 32.536 32.500 -0.071 0.000 0.902 58 K HN 0.862 nan 8.250 nan 0.000 0.481 59 G N 3.003 111.802 108.800 -0.002 0.000 2.205 59 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.261 59 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.261 59 G C -0.144 174.807 174.900 0.085 0.000 0.980 59 G CA 0.191 45.320 45.100 0.048 0.000 0.632 59 G HN 0.577 nan 8.290 nan 0.000 0.533 60 L N 2.697 123.951 121.223 0.052 0.000 2.530 60 L HA 0.547 4.887 4.340 -0.000 0.000 0.273 60 L C 1.166 178.086 176.870 0.083 0.000 1.141 60 L CA -0.392 54.499 54.840 0.085 0.000 0.905 60 L CB -0.042 42.051 42.059 0.057 0.000 1.202 60 L HN 0.403 nan 8.230 nan 0.000 0.473 61 I N 3.769 124.404 120.570 0.108 0.000 3.156 61 I HA 0.503 4.673 4.170 -0.000 0.000 0.306 61 I C -2.080 174.103 176.117 0.109 0.000 1.048 61 I CA -2.390 58.945 61.300 0.058 0.000 1.207 61 I CB -0.030 37.932 38.000 -0.063 0.000 1.456 61 I HN 0.449 nan 8.210 nan 0.000 0.616 62 P HA -0.013 nan 4.420 nan 0.000 0.264 62 P C 0.158 177.552 177.300 0.156 0.000 1.183 62 P CA 0.337 63.514 63.100 0.128 0.000 0.763 62 P CB 0.888 32.653 31.700 0.109 0.000 0.807 63 A N 3.544 126.434 122.820 0.117 0.000 1.978 63 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 63 A C 2.014 179.644 177.584 0.077 0.000 1.170 63 A CA 1.557 53.653 52.037 0.098 0.000 0.636 63 A CB -1.893 17.144 19.000 0.063 0.000 0.810 63 A HN 0.666 nan 8.150 nan 0.000 0.448 64 Y N -0.024 120.249 120.300 -0.044 0.000 2.139 64 Y HA -0.368 4.182 4.550 -0.000 0.000 0.282 64 Y C 2.384 178.232 175.900 -0.086 0.000 1.179 64 Y CA 2.616 60.648 58.100 -0.113 0.000 1.161 64 Y CB -0.392 37.931 38.460 -0.229 0.000 0.970 64 Y HN 0.592 nan 8.280 nan 0.000 0.511 65 H N -1.271 117.955 119.070 0.260 0.000 2.372 65 H HA -0.005 4.551 4.556 0.000 0.000 0.301 65 H C 2.316 177.696 175.328 0.087 0.000 1.065 65 H CA 1.158 57.342 56.048 0.226 0.000 1.364 65 H CB 0.023 29.939 29.762 0.257 0.000 1.406 65 H HN 0.211 nan 8.280 nan 0.000 0.521 66 R N 0.096 120.726 120.500 0.217 0.000 2.096 66 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 66 R C 2.258 178.576 176.300 0.030 0.000 1.127 66 R CA 1.113 57.304 56.100 0.152 0.000 0.968 66 R CB -0.276 30.134 30.300 0.183 0.000 0.861 66 R HN 0.139 nan 8.270 nan 0.000 0.440 67 V N 1.467 121.362 119.914 -0.031 0.000 2.295 67 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 67 V C 2.244 178.225 176.094 -0.189 0.000 1.049 67 V CA 1.732 63.961 62.300 -0.119 0.000 1.024 67 V CB -0.311 31.410 31.823 -0.170 0.000 0.648 67 V HN 0.284 nan 8.190 nan 0.000 0.447 68 I N -0.853 119.569 120.570 -0.246 0.000 2.361 68 I HA -0.301 3.869 4.170 -0.000 0.000 0.251 68 I C 2.416 178.325 176.117 -0.347 0.000 1.133 68 I CA 1.655 62.765 61.300 -0.318 0.000 1.413 68 I CB -0.216 37.563 38.000 -0.368 0.000 1.073 68 I HN 0.320 nan 8.210 nan 0.000 0.424 69 M N -0.024 119.409 119.600 -0.279 0.000 2.156 69 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 69 M C 2.570 178.774 176.300 -0.160 0.000 1.067 69 M CA 1.759 56.936 55.300 -0.205 0.000 1.131 69 M CB -0.431 32.153 32.600 -0.027 0.000 1.368 69 M HN 0.264 nan 8.290 nan 0.000 0.416 70 A N 0.518 123.239 122.820 -0.165 0.000 1.940 70 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 70 A C 1.912 179.357 177.584 -0.233 0.000 1.176 70 A CA 1.802 53.699 52.037 -0.234 0.000 0.631 70 A CB -0.674 18.157 19.000 -0.281 0.000 0.814 70 A HN 0.551 nan 8.150 nan 0.000 0.446 71 E N -0.374 119.701 120.200 -0.209 0.000 2.107 71 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 71 E C 1.928 178.429 176.600 -0.165 0.000 0.982 71 E CA 0.944 57.231 56.400 -0.189 0.000 0.809 71 E CB -0.238 29.356 29.700 -0.176 0.000 0.756 71 E HN 0.621 nan 8.360 nan 0.000 0.459 72 L N 0.601 121.726 121.223 -0.164 0.000 2.093 72 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 72 L C 2.540 179.348 176.870 -0.103 0.000 1.085 72 L CA 0.838 55.606 54.840 -0.120 0.000 0.755 72 L CB -0.341 41.647 42.059 -0.117 0.000 0.904 72 L HN 0.131 nan 8.230 nan 0.000 0.435 73 A N -0.219 122.529 122.820 -0.120 0.000 1.972 73 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 73 A C 2.241 179.740 177.584 -0.142 0.000 1.169 73 A CA 2.130 54.101 52.037 -0.109 0.000 0.635 73 A CB -0.706 18.224 19.000 -0.115 0.000 0.810 73 A HN 0.512 nan 8.150 nan 0.000 0.446 74 T N -3.185 111.258 114.554 -0.186 0.000 3.040 74 T HA 0.146 4.496 4.350 -0.000 0.000 0.250 74 T C 1.516 176.119 174.700 -0.161 0.000 1.058 74 T CA 0.684 62.652 62.100 -0.220 0.000 0.988 74 T CB 0.015 68.694 68.868 -0.316 0.000 0.993 74 T HN 0.504 nan 8.240 nan 0.000 0.519 75 K N 2.053 122.381 120.400 -0.120 0.000 2.173 75 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 75 K C 1.212 177.774 176.600 -0.063 0.000 1.046 75 K CA 1.697 57.933 56.287 -0.085 0.000 0.929 75 K CB -0.349 32.112 32.500 -0.064 0.000 0.720 75 K HN 0.486 nan 8.250 nan 0.000 0.453 76 N N 0.264 118.929 118.700 -0.059 0.000 2.251 76 N HA 0.007 4.747 4.740 -0.000 0.000 0.217 76 N C -1.020 174.472 175.510 -0.030 0.000 1.124 76 N CA -0.432 52.600 53.050 -0.031 0.000 0.843 76 N CB 0.855 39.335 38.487 -0.013 0.000 1.024 76 N HN -0.017 nan 8.380 nan 0.000 0.501 77 S N 0.526 116.181 115.700 -0.075 0.000 2.457 77 S HA 0.188 4.658 4.470 -0.000 0.000 0.289 77 S C 0.974 175.553 174.600 -0.036 0.000 1.163 77 S CA -0.716 57.431 58.200 -0.088 0.000 1.078 77 S CB 0.727 63.767 63.200 -0.266 0.000 0.987 77 S HN 0.093 nan 8.310 nan 0.000 0.482 78 K N 4.283 124.733 120.400 0.083 0.000 2.097 78 K HA 0.035 4.355 4.320 -0.000 0.000 0.205 78 K C 1.509 178.223 176.600 0.190 0.000 1.050 78 K CA 1.176 57.543 56.287 0.132 0.000 0.938 78 K CB -0.168 32.437 32.500 0.174 0.000 0.718 78 K HN 0.866 nan 8.250 nan 0.000 0.442 79 W N -0.291 120.988 121.300 -0.036 0.000 2.865 79 W HA 0.414 5.074 4.660 -0.000 0.000 0.300 79 W C -0.699 175.777 176.519 -0.072 0.000 1.096 79 W CA -0.382 56.943 57.345 -0.032 0.000 1.524 79 W CB -0.038 29.422 29.460 -0.000 0.000 0.991 79 W HN -0.286 nan 8.180 nan 0.000 0.571 80 V N 3.903 123.368 119.914 -0.748 0.000 2.427 80 V HA 0.340 4.460 4.120 -0.000 0.000 0.286 80 V C 0.047 175.831 176.094 -0.517 0.000 1.034 80 V CA -0.384 61.387 62.300 -0.881 0.000 0.893 80 V CB 1.200 32.220 31.823 -1.339 0.000 0.982 80 V HN 0.159 nan 8.190 nan 0.000 0.452 81 E N 3.408 123.355 120.200 -0.421 0.000 2.433 81 E HA 0.789 5.139 4.350 -0.000 0.000 0.273 81 E C -1.857 174.578 176.600 -0.275 0.000 0.950 81 E CA -0.935 55.297 56.400 -0.281 0.000 0.796 81 E CB 2.393 31.999 29.700 -0.158 0.000 1.330 81 E HN 0.258 nan 8.360 nan 0.000 0.455 82 V N 0.711 120.504 119.914 -0.201 0.000 2.483 82 V HA 0.337 4.457 4.120 -0.000 0.000 0.295 82 V C -1.000 175.054 176.094 -0.066 0.000 1.035 82 V CA -0.580 61.620 62.300 -0.166 0.000 0.896 82 V CB 1.510 33.227 31.823 -0.178 0.000 0.986 82 V HN 0.802 nan 8.190 nan 0.000 0.447 83 D N 1.699 122.095 120.400 -0.005 0.000 2.481 83 D HA 0.355 4.995 4.640 -0.000 0.000 0.246 83 D C 1.042 177.418 176.300 0.127 0.000 1.109 83 D CA -0.105 53.960 54.000 0.107 0.000 0.845 83 D CB 1.847 42.795 40.800 0.247 0.000 1.160 83 D HN 0.683 nan 8.370 nan 0.000 0.534 84 T N 0.856 115.466 114.554 0.094 0.000 3.118 84 T HA -0.078 4.272 4.350 -0.000 0.000 0.260 84 T C 1.627 176.376 174.700 0.082 0.000 1.139 84 T CA -0.067 62.066 62.100 0.054 0.000 1.085 84 T CB -0.373 68.493 68.868 -0.003 0.000 0.934 84 T HN 0.619 nan 8.240 nan 0.000 0.518 85 W N 2.258 123.538 121.300 -0.035 0.000 2.335 85 W HA -0.137 4.523 4.660 0.000 0.000 0.311 85 W C 2.202 178.629 176.519 -0.153 0.000 1.213 85 W CA 1.641 58.912 57.345 -0.124 0.000 1.274 85 W CB -0.205 29.098 29.460 -0.262 0.000 1.148 85 W HN 0.406 nan 8.180 nan 0.000 0.498 86 E N -0.037 120.193 120.200 0.050 0.000 2.077 86 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 86 E C 2.293 178.731 176.600 -0.270 0.000 0.989 86 E CA 2.200 58.473 56.400 -0.212 0.000 0.800 86 E CB -0.381 29.352 29.700 0.056 0.000 0.746 86 E HN 0.338 nan 8.360 nan 0.000 0.452 87 S N 0.556 116.183 115.700 -0.121 0.000 2.368 87 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 87 S C 1.972 176.488 174.600 -0.139 0.000 1.029 87 S CA 0.738 58.887 58.200 -0.085 0.000 0.988 87 S CB -0.507 62.680 63.200 -0.022 0.000 0.838 87 S HN 0.326 nan 8.310 nan 0.000 0.462 88 L N 1.123 122.234 121.223 -0.187 0.000 2.633 88 L HA 0.098 4.438 4.340 -0.000 0.000 0.235 88 L C 0.560 177.265 176.870 -0.274 0.000 1.163 88 L CA 0.286 55.014 54.840 -0.187 0.000 0.859 88 L CB -0.421 41.548 42.059 -0.149 0.000 0.973 88 L HN 0.324 nan 8.230 nan 0.000 0.451 89 Q N 0.397 119.965 119.800 -0.386 0.000 2.294 89 Q HA 0.086 4.426 4.340 -0.000 0.000 0.257 89 Q C 0.790 176.656 176.000 -0.223 0.000 0.955 89 Q CA 0.052 55.606 55.803 -0.415 0.000 0.936 89 Q CB 1.503 29.856 28.738 -0.641 0.000 1.188 89 Q HN 0.184 nan 8.270 nan 0.000 0.420 90 K N 1.005 121.308 120.400 -0.162 0.000 2.211 90 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 90 K C 0.300 176.866 176.600 -0.057 0.000 1.047 90 K CA 1.027 57.263 56.287 -0.086 0.000 0.935 90 K CB 0.434 32.895 32.500 -0.065 0.000 0.728 90 K HN 0.446 nan 8.250 nan 0.000 0.452 91 E N -0.601 119.547 120.200 -0.086 0.000 2.222 91 E HA 0.072 4.422 4.350 -0.000 0.000 0.272 91 E C -1.120 175.467 176.600 -0.021 0.000 0.982 91 E CA -0.788 55.594 56.400 -0.029 0.000 0.842 91 E CB 0.777 30.449 29.700 -0.046 0.000 1.144 91 E HN 0.033 nan 8.360 nan 0.000 0.397 92 W N 2.231 123.486 121.300 -0.074 0.000 2.238 92 W HA 0.240 4.901 4.660 0.000 0.000 0.321 92 W C -0.377 176.083 176.519 -0.098 0.000 1.293 92 W CA -0.186 57.114 57.345 -0.075 0.000 1.204 92 W CB 0.516 29.970 29.460 -0.010 0.000 1.167 92 W HN 0.098 nan 8.180 nan 0.000 0.553 93 K N 4.192 123.898 120.400 -1.157 0.000 2.206 93 K HA 0.234 4.554 4.320 -0.000 0.000 0.264 93 K C -0.652 175.022 176.600 -1.543 0.000 0.967 93 K CA -0.605 55.042 56.287 -1.066 0.000 0.844 93 K CB 1.136 33.316 32.500 -0.533 0.000 1.099 93 K HN 0.422 nan 8.250 nan 0.000 0.441 94 E N 0.499 119.998 120.200 -1.168 0.000 2.415 94 E HA -0.008 4.342 4.350 -0.000 0.000 0.262 94 E C 0.584 176.949 176.600 -0.392 0.000 1.038 94 E CA 0.512 56.423 56.400 -0.815 0.000 0.921 94 E CB 0.524 30.000 29.700 -0.375 0.000 0.950 94 E HN 0.549 nan 8.360 nan 0.000 0.438 95 T N 2.417 116.864 114.554 -0.179 0.000 2.759 95 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 95 T C 1.633 176.325 174.700 -0.012 0.000 1.042 95 T CA 0.899 63.008 62.100 0.014 0.000 1.140 95 T CB -0.133 68.913 68.868 0.297 0.000 0.864 95 T HN 0.314 nan 8.240 nan 0.000 0.455 96 L N 1.452 122.670 121.223 -0.008 0.000 2.012 96 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 96 L C 2.135 178.939 176.870 -0.111 0.000 1.073 96 L CA 1.848 56.636 54.840 -0.086 0.000 0.748 96 L CB -0.553 41.495 42.059 -0.017 0.000 0.891 96 L HN 0.132 nan 8.230 nan 0.000 0.431 97 K N -1.260 119.096 120.400 -0.073 0.000 2.147 97 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 97 K C 1.842 178.463 176.600 0.035 0.000 1.049 97 K CA 1.401 57.677 56.287 -0.017 0.000 0.936 97 K CB -0.210 32.279 32.500 -0.019 0.000 0.722 97 K HN 0.318 nan 8.250 nan 0.000 0.446 98 V N 1.501 121.439 119.914 0.039 0.000 2.488 98 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 98 V C 2.176 178.336 176.094 0.109 0.000 1.046 98 V CA 1.251 63.641 62.300 0.149 0.000 1.053 98 V CB -0.449 31.480 31.823 0.177 0.000 0.679 98 V HN 0.227 nan 8.190 nan 0.000 0.458 99 L N -0.062 121.133 121.223 -0.047 0.000 1.989 99 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 99 L C 2.802 179.617 176.870 -0.091 0.000 1.071 99 L CA 2.164 56.890 54.840 -0.189 0.000 0.749 99 L CB -0.563 41.045 42.059 -0.751 0.000 0.890 99 L HN 0.272 nan 8.230 nan 0.000 0.431 100 R N -0.622 119.807 120.500 -0.117 0.000 2.082 100 R HA -0.286 4.054 4.340 -0.000 0.000 0.234 100 R C 2.436 178.727 176.300 -0.015 0.000 1.136 100 R CA 2.196 58.345 56.100 0.082 0.000 0.935 100 R CB -0.512 29.833 30.300 0.075 0.000 0.842 100 R HN 0.387 nan 8.270 nan 0.000 0.430 101 H N -0.298 118.632 119.070 -0.234 0.000 2.325 101 H HA -0.223 4.333 4.556 0.000 0.000 0.293 101 H C 1.971 177.006 175.328 -0.490 0.000 1.106 101 H CA 2.536 58.267 56.048 -0.529 0.000 1.247 101 H CB -0.243 28.858 29.762 -1.102 0.000 1.359 101 H HN 0.391 nan 8.280 nan 0.000 0.488 102 H N -0.849 118.126 119.070 -0.159 0.000 2.428 102 H HA -0.085 4.471 4.556 -0.000 0.000 0.296 102 H C 2.271 177.554 175.328 -0.076 0.000 1.062 102 H CA 1.374 57.353 56.048 -0.116 0.000 1.350 102 H CB -0.077 29.699 29.762 0.024 0.000 1.403 102 H HN 0.447 nan 8.280 nan 0.000 0.533 103 Q N 1.486 121.352 119.800 0.111 0.000 1.967 103 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 103 Q C 2.089 178.082 176.000 -0.012 0.000 0.985 103 Q CA 1.852 57.722 55.803 0.111 0.000 0.839 103 Q CB -0.105 28.760 28.738 0.211 0.000 0.906 103 Q HN 0.516 nan 8.270 nan 0.000 0.423 104 E N 0.328 120.484 120.200 -0.073 0.000 2.114 104 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 104 E C 1.959 178.446 176.600 -0.187 0.000 1.008 104 E CA 1.379 57.700 56.400 -0.130 0.000 0.810 104 E CB -0.299 29.302 29.700 -0.166 0.000 0.739 104 E HN 0.356 nan 8.360 nan 0.000 0.456 105 K N 1.240 121.456 120.400 -0.305 0.000 2.103 105 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 105 K C 2.146 178.669 176.600 -0.129 0.000 1.048 105 K CA 1.015 57.125 56.287 -0.296 0.000 0.930 105 K CB -0.066 32.190 32.500 -0.406 0.000 0.716 105 K HN 0.101 nan 8.250 nan 0.000 0.444 106 L N 0.961 122.143 121.223 -0.067 0.000 2.027 106 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 106 L C 0.899 177.755 176.870 -0.025 0.000 1.074 106 L CA 1.177 56.006 54.840 -0.018 0.000 0.745 106 L CB -0.258 41.813 42.059 0.019 0.000 0.898 106 L HN 0.189 nan 8.230 nan 0.000 0.433 107 E N 0.554 120.733 120.200 -0.035 0.000 2.860 107 E HA 0.347 4.697 4.350 -0.000 0.000 0.318 107 E C -0.093 176.483 176.600 -0.042 0.000 1.481 107 E CA -0.056 56.325 56.400 -0.032 0.000 1.613 107 E CB -0.031 29.650 29.700 -0.032 0.000 1.279 107 E HN 0.401 nan 8.360 nan 0.000 0.489 148 V N 3.046 122.964 119.914 0.007 0.000 2.432 148 V HA 0.393 4.513 4.120 -0.000 0.000 0.275 148 V C -2.008 174.102 176.094 0.026 0.000 1.043 148 V CA -1.280 61.028 62.300 0.013 0.000 0.925 148 V CB 0.874 32.700 31.823 0.005 0.000 0.985 148 V HN 0.783 nan 8.190 nan 0.000 0.466 149 P HA 0.064 nan 4.420 nan 0.000 0.262 149 P C -0.188 177.154 177.300 0.070 0.000 1.182 149 P CA 0.052 63.188 63.100 0.060 0.000 0.761 149 P CB 0.325 32.065 31.700 0.067 0.000 0.795 150 K N 2.496 122.947 120.400 0.084 0.000 2.339 150 K HA 0.193 4.513 4.320 -0.000 0.000 0.286 150 K C -0.394 176.283 176.600 0.127 0.000 1.050 150 K CA -0.398 55.944 56.287 0.092 0.000 0.956 150 K CB 0.711 33.272 32.500 0.102 0.000 0.990 150 K HN 0.213 nan 8.250 nan 0.000 0.475 151 V N 5.554 125.566 119.914 0.164 0.000 2.432 151 V HA 0.147 4.267 4.120 -0.000 0.000 0.271 151 V C 0.340 176.584 176.094 0.249 0.000 1.046 151 V CA -0.221 62.202 62.300 0.206 0.000 0.945 151 V CB 0.865 32.838 31.823 0.249 0.000 0.992 151 V HN 0.558 nan 8.190 nan 0.000 0.471 152 K N 4.088 124.593 120.400 0.174 0.000 2.259 152 K HA 0.544 4.864 4.320 -0.000 0.000 0.249 152 K C -1.024 175.639 176.600 0.104 0.000 0.942 152 K CA -1.110 55.270 56.287 0.154 0.000 0.816 152 K CB 2.818 35.381 32.500 0.106 0.000 1.155 152 K HN 0.409 nan 8.250 nan 0.000 0.428 153 L N 3.114 124.392 121.223 0.092 0.000 2.278 153 L HA 0.262 4.602 4.340 -0.000 0.000 0.287 153 L C -0.596 176.279 176.870 0.009 0.000 1.072 153 L CA -0.105 54.768 54.840 0.056 0.000 0.819 153 L CB 0.236 42.337 42.059 0.070 0.000 1.176 153 L HN 0.481 nan 8.230 nan 0.000 0.435 154 L N 6.464 127.667 121.223 -0.033 0.000 2.276 154 L HA 0.564 4.904 4.340 -0.000 0.000 0.286 154 L C -0.472 176.344 176.870 -0.090 0.000 1.061 154 L CA -0.343 54.424 54.840 -0.121 0.000 0.807 154 L CB 0.786 42.655 42.059 -0.316 0.000 1.177 154 L HN 1.007 nan 8.230 nan 0.000 0.429 155 C N 1.898 121.141 119.300 -0.096 0.000 3.295 155 C HA 0.840 5.300 4.460 -0.000 0.000 0.341 155 C C 0.151 175.082 174.990 -0.100 0.000 1.418 155 C CA -0.462 58.513 59.018 -0.072 0.000 1.240 155 C CB 0.925 28.628 27.740 -0.062 0.000 1.562 155 C HN 0.877 nan 8.230 nan 0.000 0.457 156 G N -0.328 108.418 108.800 -0.091 0.000 2.461 156 G HA2 0.639 4.599 3.960 -0.000 0.000 0.329 156 G HA3 0.639 4.599 3.960 -0.000 0.000 0.329 156 G C 0.896 175.702 174.900 -0.158 0.000 1.170 156 G CA -0.114 44.918 45.100 -0.113 0.000 0.935 156 G HN 1.965 nan 8.290 nan 0.000 0.492 157 A N 0.105 122.823 122.820 -0.171 0.000 2.084 157 A HA -0.122 4.198 4.320 -0.000 0.000 0.221 157 A C 1.853 179.285 177.584 -0.253 0.000 1.161 157 A CA 2.385 54.293 52.037 -0.216 0.000 0.653 157 A CB -0.584 18.304 19.000 -0.187 0.000 0.802 157 A HN 0.730 nan 8.150 nan 0.000 0.457 158 D N -0.352 119.938 120.400 -0.183 0.000 2.120 158 D HA -0.197 4.443 4.640 -0.000 0.000 0.191 158 D C 1.812 178.009 176.300 -0.172 0.000 0.994 158 D CA 1.719 55.628 54.000 -0.152 0.000 0.838 158 D CB -0.253 40.495 40.800 -0.088 0.000 0.976 158 D HN 0.345 nan 8.370 nan 0.000 0.447 159 L N -0.254 120.886 121.223 -0.138 0.000 2.012 159 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 159 L C 2.365 178.991 176.870 -0.408 0.000 1.073 159 L CA 1.328 56.103 54.840 -0.108 0.000 0.748 159 L CB -0.454 41.585 42.059 -0.033 0.000 0.891 159 L HN 0.245 nan 8.230 nan 0.000 0.431 160 L N -0.153 120.727 121.223 -0.571 0.000 2.012 160 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 160 L C 2.255 178.564 176.870 -0.934 0.000 1.073 160 L CA 1.985 56.268 54.840 -0.929 0.000 0.748 160 L CB -0.663 41.065 42.059 -0.551 0.000 0.891 160 L HN 0.322 nan 8.230 nan 0.000 0.431 161 E N -0.731 118.974 120.200 -0.826 0.000 2.338 161 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 161 E C 2.101 178.428 176.600 -0.456 0.000 1.007 161 E CA 0.901 56.640 56.400 -1.102 0.000 0.849 161 E CB -0.125 29.092 29.700 -0.805 0.000 0.774 161 E HN 0.754 nan 8.360 nan 0.000 0.506 162 S N -0.027 115.541 115.700 -0.221 0.000 2.515 162 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 162 S C 1.637 176.451 174.600 0.357 0.000 0.987 162 S CA 0.161 58.434 58.200 0.123 0.000 0.936 162 S CB -0.570 62.803 63.200 0.289 0.000 0.766 162 S HN 0.291 nan 8.310 nan 0.000 0.528 163 F N 1.515 121.450 119.950 -0.026 0.000 2.307 163 F HA -0.071 4.456 4.527 -0.000 0.000 0.301 163 F C 2.615 178.536 175.800 0.201 0.000 1.076 163 F CA 0.490 58.448 58.000 -0.069 0.000 1.383 163 F CB -0.145 38.809 39.000 -0.077 0.000 1.055 163 F HN 0.432 nan 8.300 nan 0.000 0.526 164 A N -0.171 122.923 122.820 0.457 0.000 2.275 164 A HA 0.171 4.491 4.320 -0.000 0.000 0.212 164 A C 0.659 178.389 177.584 0.243 0.000 1.201 164 A CA 0.040 52.284 52.037 0.345 0.000 0.843 164 A CB -0.476 18.767 19.000 0.405 0.000 0.873 164 A HN 0.001 nan 8.150 nan 0.000 0.492 165 V N 2.415 122.483 119.914 0.257 0.000 2.446 165 V HA 0.121 4.241 4.120 -0.000 0.000 0.276 165 V C -2.268 173.932 176.094 0.176 0.000 1.030 165 V CA -1.295 61.119 62.300 0.189 0.000 1.033 165 V CB 0.394 32.331 31.823 0.190 0.000 0.993 165 V HN 0.254 nan 8.190 nan 0.000 0.477 166 P HA -0.018 nan 4.420 nan 0.000 0.257 166 P C 0.587 177.940 177.300 0.089 0.000 1.162 166 P CA 0.706 63.864 63.100 0.097 0.000 0.762 166 P CB 0.037 31.776 31.700 0.066 0.000 0.753 167 N N 0.139 118.896 118.700 0.095 0.000 2.936 167 N HA -0.201 4.539 4.740 -0.000 0.000 0.236 167 N C 0.646 176.198 175.510 0.071 0.000 0.930 167 N CA 0.697 53.792 53.050 0.075 0.000 0.966 167 N CB -1.344 37.166 38.487 0.039 0.000 1.090 167 N HN 0.298 nan 8.380 nan 0.000 0.592 168 L N -0.802 120.493 121.223 0.120 0.000 2.023 168 L HA 0.130 4.470 4.340 -0.000 0.000 0.205 168 L C 0.353 177.214 176.870 -0.015 0.000 1.073 168 L CA 1.702 56.578 54.840 0.061 0.000 0.745 168 L CB -0.039 42.135 42.059 0.192 0.000 0.900 168 L HN 0.262 nan 8.230 nan 0.000 0.435 169 W N 0.240 121.606 121.300 0.110 0.000 2.666 169 W HA 0.454 5.114 4.660 -0.000 0.000 0.334 169 W C -0.061 176.470 176.519 0.019 0.000 1.051 169 W CA -0.836 56.553 57.345 0.073 0.000 1.224 169 W CB 0.725 30.186 29.460 0.001 0.000 1.405 169 W HN -0.300 nan 8.180 nan 0.000 0.513 170 K N 1.474 122.011 120.400 0.227 0.000 2.383 170 K HA 0.048 4.368 4.320 -0.000 0.000 0.286 170 K C 1.367 178.016 176.600 0.081 0.000 1.051 170 K CA 0.220 56.582 56.287 0.125 0.000 0.974 170 K CB 1.069 33.626 32.500 0.094 0.000 0.968 170 K HN 0.622 nan 8.250 nan 0.000 0.475 171 S N 2.933 118.663 115.700 0.049 0.000 2.407 171 S HA -0.248 4.222 4.470 -0.000 0.000 0.235 171 S C 1.173 175.755 174.600 -0.029 0.000 1.036 171 S CA 1.734 59.932 58.200 -0.002 0.000 1.013 171 S CB -0.177 63.028 63.200 0.008 0.000 0.820 171 S HN 0.666 nan 8.310 nan 0.000 0.476 172 E N 1.353 121.553 120.200 -0.001 0.000 2.216 172 E HA 0.062 4.412 4.350 -0.000 0.000 0.192 172 E C 1.516 178.109 176.600 -0.011 0.000 0.988 172 E CA 0.983 57.380 56.400 -0.006 0.000 0.834 172 E CB -0.375 29.333 29.700 0.013 0.000 0.772 172 E HN 0.516 nan 8.360 nan 0.000 0.479 173 D N 0.469 120.875 120.400 0.010 0.000 2.183 173 D HA -0.042 4.598 4.640 -0.000 0.000 0.203 173 D C 1.737 178.007 176.300 -0.049 0.000 0.969 173 D CA 0.649 54.668 54.000 0.031 0.000 0.842 173 D CB -0.002 40.867 40.800 0.116 0.000 0.957 173 D HN 0.150 nan 8.370 nan 0.000 0.484 174 I N 0.469 120.928 120.570 -0.184 0.000 2.113 174 I HA -0.278 3.892 4.170 -0.000 0.000 0.238 174 I C 2.235 178.185 176.117 -0.279 0.000 1.070 174 I CA 1.132 62.144 61.300 -0.480 0.000 1.332 174 I CB -0.465 37.140 38.000 -0.658 0.000 1.044 174 I HN 0.003 nan 8.210 nan 0.000 0.402 175 T N 0.168 114.601 114.554 -0.201 0.000 2.624 175 T HA -0.306 4.044 4.350 -0.000 0.000 0.268 175 T C 1.844 176.435 174.700 -0.182 0.000 1.041 175 T CA 1.635 63.616 62.100 -0.198 0.000 1.159 175 T CB -0.335 68.462 68.868 -0.118 0.000 0.863 175 T HN 0.389 nan 8.240 nan 0.000 0.434 176 Q N -0.326 119.430 119.800 -0.073 0.000 2.291 176 Q HA 0.043 4.383 4.340 -0.000 0.000 0.205 176 Q C 2.274 178.344 176.000 0.116 0.000 0.970 176 Q CA 0.798 56.613 55.803 0.020 0.000 0.876 176 Q CB -0.196 28.586 28.738 0.073 0.000 0.935 176 Q HN 0.562 nan 8.270 nan 0.000 0.455 177 I N -0.165 120.436 120.570 0.052 0.000 2.235 177 I HA -0.205 3.965 4.170 -0.000 0.000 0.241 177 I C 2.332 178.520 176.117 0.117 0.000 1.085 177 I CA 0.878 62.248 61.300 0.117 0.000 1.378 177 I CB -0.321 37.701 38.000 0.035 0.000 1.076 177 I HN 0.114 nan 8.210 nan 0.000 0.415 178 V N -0.648 119.265 119.914 -0.001 0.000 2.515 178 V HA -0.146 3.974 4.120 -0.000 0.000 0.250 178 V C 2.398 178.456 176.094 -0.059 0.000 1.058 178 V CA 1.687 63.976 62.300 -0.018 0.000 1.064 178 V CB -1.249 30.543 31.823 -0.051 0.000 0.675 178 V HN 0.326 nan 8.190 nan 0.000 0.461 179 A N 0.916 123.624 122.820 -0.188 0.000 1.903 179 A HA 0.020 4.340 4.320 -0.000 0.000 0.213 179 A C 1.978 179.568 177.584 0.009 0.000 1.185 179 A CA 1.480 53.450 52.037 -0.113 0.000 0.628 179 A CB -0.529 18.321 19.000 -0.250 0.000 0.830 179 A HN 0.601 nan 8.150 nan 0.000 0.446 180 N N -2.264 116.442 118.700 0.011 0.000 2.254 180 N HA 0.140 4.880 4.740 -0.000 0.000 0.190 180 N C 0.517 175.841 175.510 -0.311 0.000 1.107 180 N CA 0.697 53.677 53.050 -0.117 0.000 0.869 180 N CB 0.160 38.561 38.487 -0.144 0.000 0.983 180 N HN 0.618 nan 8.380 nan 0.000 0.487 181 Y N -0.109 120.210 120.300 0.031 0.000 2.817 181 Y HA 0.450 5.000 4.550 0.000 0.000 0.257 181 Y C 1.259 177.194 175.900 0.059 0.000 1.055 181 Y CA 0.453 58.583 58.100 0.049 0.000 1.319 181 Y CB 0.425 38.917 38.460 0.054 0.000 1.481 181 Y HN -0.019 nan 8.280 nan 0.000 0.471 182 G N 0.773 109.702 108.800 0.214 0.000 2.592 182 G HA2 0.067 4.027 3.960 -0.000 0.000 0.685 182 G HA3 0.067 4.027 3.960 -0.000 0.000 0.685 182 G C -1.957 173.012 174.900 0.116 0.000 1.278 182 G CA -0.741 44.441 45.100 0.136 0.000 0.822 182 G HN 0.241 nan 8.290 nan 0.000 0.652 183 L N 2.046 123.308 121.223 0.066 0.000 2.404 183 L HA 0.734 5.074 4.340 -0.000 0.000 0.272 183 L C -0.206 176.671 176.870 0.012 0.000 0.980 183 L CA -1.128 53.734 54.840 0.037 0.000 0.836 183 L CB 1.194 43.269 42.059 0.028 0.000 1.238 183 L HN 0.538 nan 8.230 nan 0.000 0.408 184 I N 4.880 125.451 120.570 0.001 0.000 2.330 184 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 184 I C -0.399 175.663 176.117 -0.093 0.000 1.025 184 I CA -0.349 60.933 61.300 -0.030 0.000 1.197 184 I CB 1.272 39.250 38.000 -0.037 0.000 1.358 184 I HN 0.537 nan 8.210 nan 0.000 0.467 185 C N 8.161 127.389 119.300 -0.120 0.000 2.239 185 C HA 0.523 4.983 4.460 -0.000 0.000 0.323 185 C C 0.343 175.230 174.990 -0.173 0.000 1.205 185 C CA -0.327 58.604 59.018 -0.145 0.000 1.584 185 C CB -0.100 27.553 27.740 -0.145 0.000 2.201 185 C HN 0.553 nan 8.230 nan 0.000 0.475 186 V N 6.204 126.020 119.914 -0.163 0.000 2.583 186 V HA 0.698 4.818 4.120 -0.000 0.000 0.287 186 V C 0.595 176.589 176.094 -0.167 0.000 1.051 186 V CA 0.404 62.602 62.300 -0.170 0.000 1.010 186 V CB 1.609 33.353 31.823 -0.130 0.000 0.988 186 V HN 0.980 nan 8.190 nan 0.000 0.478 187 T N 3.857 118.294 114.554 -0.196 0.000 2.893 187 T HA 0.309 4.659 4.350 -0.000 0.000 0.337 187 T C 0.392 174.949 174.700 -0.238 0.000 1.587 187 T CA -0.619 61.367 62.100 -0.190 0.000 1.066 187 T CB 1.474 70.236 68.868 -0.177 0.000 1.414 187 T HN 0.604 nan 8.240 nan 0.000 0.488 188 R N 1.201 121.583 120.500 -0.196 0.000 2.161 188 R HA 0.317 4.657 4.340 -0.000 0.000 0.213 188 R C 0.982 177.161 176.300 -0.201 0.000 1.055 188 R CA 0.837 56.812 56.100 -0.208 0.000 0.996 188 R CB 0.140 30.366 30.300 -0.123 0.000 0.901 188 R HN 0.569 nan 8.270 nan 0.000 0.456 189 A N 0.438 123.164 122.820 -0.157 0.000 3.000 189 A HA 0.346 4.666 4.320 -0.000 0.000 0.315 189 A C 0.999 178.508 177.584 -0.124 0.000 1.434 189 A CA -0.310 51.656 52.037 -0.118 0.000 1.108 189 A CB 0.412 19.361 19.000 -0.085 0.000 1.171 189 A HN 0.344 nan 8.150 nan 0.000 0.524 190 G N 0.799 109.503 108.800 -0.159 0.000 2.408 190 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 190 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 190 G C 1.131 176.000 174.900 -0.051 0.000 1.150 190 G CA 0.491 45.511 45.100 -0.134 0.000 0.776 190 G HN 0.590 nan 8.290 nan 0.000 0.542 191 N N 0.527 119.210 118.700 -0.027 0.000 2.501 191 N HA 0.011 4.751 4.740 -0.000 0.000 0.195 191 N C 0.502 176.029 175.510 0.029 0.000 1.213 191 N CA 0.322 53.380 53.050 0.014 0.000 0.864 191 N CB 0.239 38.738 38.487 0.021 0.000 0.999 191 N HN 0.237 nan 8.380 nan 0.000 0.454 192 D N -0.825 119.585 120.400 0.016 0.000 2.929 192 D HA 0.179 4.819 4.640 -0.000 0.000 0.291 192 D C 1.717 178.058 176.300 0.069 0.000 1.086 192 D CA 0.370 54.392 54.000 0.035 0.000 0.971 192 D CB -0.482 40.309 40.800 -0.016 0.000 1.275 192 D HN 0.087 nan 8.370 nan 0.000 0.469 193 A N 1.324 124.150 122.820 0.010 0.000 1.948 193 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 193 A C 2.019 179.676 177.584 0.123 0.000 1.177 193 A CA 1.505 53.559 52.037 0.029 0.000 0.636 193 A CB -0.479 18.491 19.000 -0.051 0.000 0.815 193 A HN 0.152 nan 8.150 nan 0.000 0.449 194 Q N -0.706 119.152 119.800 0.097 0.000 2.083 194 Q HA -0.136 4.204 4.340 -0.000 0.000 0.198 194 Q C 2.162 178.295 176.000 0.222 0.000 0.969 194 Q CA 1.430 57.316 55.803 0.137 0.000 0.838 194 Q CB -0.286 28.508 28.738 0.094 0.000 0.900 194 Q HN 0.733 nan 8.270 nan 0.000 0.436 195 K N 0.209 120.729 120.400 0.200 0.000 2.097 195 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 195 K C 1.960 178.747 176.600 0.311 0.000 1.049 195 K CA 0.848 57.286 56.287 0.253 0.000 0.933 195 K CB -0.152 32.456 32.500 0.181 0.000 0.717 195 K HN 0.048 nan 8.250 nan 0.000 0.442 196 F N 1.564 121.583 119.950 0.114 0.000 2.171 196 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 196 F C 1.764 177.628 175.800 0.107 0.000 1.090 196 F CA 1.171 59.218 58.000 0.079 0.000 1.293 196 F CB 0.005 39.015 39.000 0.017 0.000 1.013 196 F HN -0.036 nan 8.300 nan 0.000 0.486 197 I N -1.116 119.562 120.570 0.181 0.000 2.286 197 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 197 I C 2.186 178.465 176.117 0.270 0.000 1.104 197 I CA 1.204 62.593 61.300 0.149 0.000 1.397 197 I CB -0.740 37.372 38.000 0.186 0.000 1.072 197 I HN 0.177 nan 8.210 nan 0.000 0.417 198 Y N 2.003 122.465 120.300 0.269 0.000 2.403 198 Y HA -0.187 4.363 4.550 -0.000 0.000 0.291 198 Y C 2.031 177.919 175.900 -0.019 0.000 1.143 198 Y CA 1.454 59.709 58.100 0.259 0.000 1.257 198 Y CB -0.245 38.310 38.460 0.158 0.000 0.984 198 Y HN 0.215 nan 8.280 nan 0.000 0.550 199 E N -0.676 119.354 120.200 -0.282 0.000 2.400 199 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 199 E C 0.289 176.684 176.600 -0.343 0.000 1.012 199 E CA 0.285 56.434 56.400 -0.419 0.000 0.875 199 E CB 0.304 29.895 29.700 -0.182 0.000 0.859 199 E HN 0.136 nan 8.360 nan 0.000 0.498 200 S N 0.913 116.442 115.700 -0.285 0.000 2.422 200 S HA 0.062 4.532 4.470 -0.000 0.000 0.308 200 S C 0.222 174.771 174.600 -0.084 0.000 1.097 200 S CA -0.656 57.413 58.200 -0.218 0.000 1.099 200 S CB 0.841 63.868 63.200 -0.288 0.000 0.976 200 S HN -0.044 nan 8.310 nan 0.000 0.471 201 D N 3.537 123.886 120.400 -0.085 0.000 2.158 201 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 201 D C 1.941 178.299 176.300 0.097 0.000 0.995 201 D CA 1.279 55.272 54.000 -0.012 0.000 0.846 201 D CB -0.061 40.714 40.800 -0.042 0.000 0.941 201 D HN 0.455 nan 8.370 nan 0.000 0.456 202 V N 0.475 120.431 119.914 0.069 0.000 2.270 202 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 202 V C 2.612 178.827 176.094 0.201 0.000 1.043 202 V CA 1.191 63.569 62.300 0.130 0.000 1.014 202 V CB -0.675 31.177 31.823 0.048 0.000 0.645 202 V HN 0.205 nan 8.190 nan 0.000 0.447 203 L N -0.858 120.437 121.223 0.118 0.000 2.017 203 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 203 L C 2.531 179.492 176.870 0.150 0.000 1.073 203 L CA 2.222 57.137 54.840 0.125 0.000 0.745 203 L CB -0.669 41.430 42.059 0.066 0.000 0.894 203 L HN 0.570 nan 8.230 nan 0.000 0.432 204 W N 2.041 123.338 121.300 -0.005 0.000 2.321 204 W HA -0.284 4.376 4.660 -0.000 0.000 0.306 204 W C 2.467 178.981 176.519 -0.008 0.000 1.217 204 W CA 2.078 59.420 57.345 -0.005 0.000 1.257 204 W CB -0.170 29.264 29.460 -0.043 0.000 1.145 204 W HN 0.194 nan 8.180 nan 0.000 0.509 205 K N -0.531 119.964 120.400 0.158 0.000 2.097 205 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 205 K C 1.340 177.757 176.600 -0.306 0.000 1.049 205 K CA 1.536 57.793 56.287 -0.050 0.000 0.933 205 K CB -0.583 31.884 32.500 -0.055 0.000 0.717 205 K HN 0.219 nan 8.250 nan 0.000 0.442 206 H N 0.041 119.074 119.070 -0.061 0.000 2.507 206 H HA 0.067 4.623 4.556 -0.000 0.000 0.294 206 H C 1.406 176.650 175.328 -0.140 0.000 1.064 206 H CA 0.064 56.065 56.048 -0.077 0.000 1.138 206 H CB 0.418 30.161 29.762 -0.031 0.000 1.515 206 H HN 0.321 nan 8.280 nan 0.000 0.547 207 R N 1.194 121.587 120.500 -0.177 0.000 2.133 207 R HA -0.179 4.161 4.340 -0.000 0.000 0.247 207 R C 1.911 178.073 176.300 -0.230 0.000 1.151 207 R CA 2.036 57.981 56.100 -0.258 0.000 0.971 207 R CB -0.606 29.368 30.300 -0.544 0.000 0.866 207 R HN 0.174 nan 8.270 nan 0.000 0.447 208 S N -0.552 115.029 115.700 -0.198 0.000 2.500 208 S HA -0.148 4.322 4.470 -0.000 0.000 0.239 208 S C 1.368 175.858 174.600 -0.183 0.000 0.989 208 S CA 1.392 59.504 58.200 -0.148 0.000 0.951 208 S CB -0.426 62.727 63.200 -0.079 0.000 0.759 208 S HN 0.674 nan 8.310 nan 0.000 0.523 209 N N -0.211 118.392 118.700 -0.162 0.000 2.184 209 N HA 0.358 5.098 4.740 -0.000 0.000 0.206 209 N C -0.817 174.551 175.510 -0.237 0.000 1.151 209 N CA -0.128 52.836 53.050 -0.144 0.000 0.878 209 N CB 0.396 38.896 38.487 0.022 0.000 1.014 209 N HN 0.378 nan 8.380 nan 0.000 0.512 210 I N 1.907 122.296 120.570 -0.302 0.000 2.371 210 I HA 0.184 4.354 4.170 -0.000 0.000 0.282 210 I C -0.640 175.295 176.117 -0.303 0.000 1.031 210 I CA -0.611 60.562 61.300 -0.211 0.000 1.180 210 I CB 0.753 38.700 38.000 -0.089 0.000 1.336 210 I HN 0.060 nan 8.210 nan 0.000 0.467 211 H N 6.021 125.063 119.070 -0.047 0.000 2.640 211 H HA 0.263 4.819 4.556 -0.000 0.000 0.297 211 H C -0.363 174.834 175.328 -0.218 0.000 1.073 211 H CA -0.496 55.496 56.048 -0.093 0.000 1.305 211 H CB 1.776 31.508 29.762 -0.049 0.000 1.404 211 H HN 0.201 nan 8.280 nan 0.000 0.459 212 V N 5.680 125.526 119.914 -0.113 0.000 2.372 212 V HA 0.016 4.136 4.120 -0.000 0.000 0.261 212 V C 0.472 176.376 176.094 -0.317 0.000 1.055 212 V CA -0.460 61.733 62.300 -0.177 0.000 0.930 212 V CB 0.669 32.429 31.823 -0.104 0.000 1.031 212 V HN 0.426 nan 8.190 nan 0.000 0.479 213 V N 6.146 125.819 119.914 -0.402 0.000 2.385 213 V HA 0.275 4.395 4.120 -0.000 0.000 0.269 213 V C 0.529 176.432 176.094 -0.320 0.000 1.043 213 V CA -0.861 61.156 62.300 -0.472 0.000 0.906 213 V CB 0.916 32.459 31.823 -0.466 0.000 0.995 213 V HN 0.789 nan 8.190 nan 0.000 0.467 214 N N 4.097 122.608 118.700 -0.315 0.000 2.513 214 N HA 0.088 4.828 4.740 -0.000 0.000 0.268 214 N C -0.014 175.173 175.510 -0.538 0.000 1.180 214 N CA 0.062 52.789 53.050 -0.539 0.000 0.948 214 N CB 1.311 39.299 38.487 -0.832 0.000 1.083 214 N HN 0.778 nan 8.380 nan 0.000 0.455 215 E N 2.071 121.944 120.200 -0.545 0.000 2.121 215 E HA 0.116 4.466 4.350 -0.000 0.000 0.255 215 E C -0.101 176.305 176.600 -0.324 0.000 0.906 215 E CA -0.542 55.678 56.400 -0.301 0.000 0.745 215 E CB 0.325 29.912 29.700 -0.189 0.000 1.155 215 E HN 0.574 nan 8.360 nan 0.000 0.424 216 W N 3.672 124.975 121.300 0.006 0.000 2.576 216 W HA 0.182 4.842 4.660 -0.000 0.000 0.270 216 W C 0.768 177.292 176.519 0.007 0.000 1.255 216 W CA -0.407 56.943 57.345 0.007 0.000 1.314 216 W CB 0.441 29.908 29.460 0.013 0.000 1.101 216 W HN 0.424 nan 8.180 nan 0.000 0.595 217 I N 2.509 123.201 120.570 0.203 0.000 2.293 217 I HA 0.093 4.263 4.170 -0.000 0.000 0.299 217 I C 0.824 176.986 176.117 0.074 0.000 1.153 217 I CA -0.652 60.723 61.300 0.126 0.000 1.302 217 I CB -0.271 37.786 38.000 0.095 0.000 1.460 217 I HN -0.144 nan 8.210 nan 0.000 0.552 218 A N 5.991 128.856 122.820 0.075 0.000 2.544 218 A HA -0.090 4.230 4.320 -0.000 0.000 0.286 218 A C 0.457 178.050 177.584 0.015 0.000 1.274 218 A CA 0.452 52.509 52.037 0.035 0.000 0.943 218 A CB -0.621 18.405 19.000 0.043 0.000 1.032 218 A HN 0.737 nan 8.150 nan 0.000 0.560 219 N N 0.670 119.368 118.700 -0.004 0.000 2.447 219 N HA 0.404 5.144 4.740 -0.000 0.000 0.271 219 N C 0.013 175.507 175.510 -0.026 0.000 1.226 219 N CA -0.050 52.993 53.050 -0.012 0.000 0.980 219 N CB 1.564 40.039 38.487 -0.020 0.000 1.206 219 N HN 0.590 nan 8.380 nan 0.000 0.558 220 D N -0.440 119.942 120.400 -0.031 0.000 2.901 220 D HA 0.072 4.712 4.640 -0.000 0.000 0.392 220 D C -0.678 175.596 176.300 -0.042 0.000 1.336 220 D CA -0.193 53.783 54.000 -0.038 0.000 0.983 220 D CB -0.819 39.966 40.800 -0.025 0.000 1.715 220 D HN 0.466 nan 8.370 nan 0.000 0.357 221 I N 2.450 122.993 120.570 -0.046 0.000 2.710 221 I HA 0.004 4.174 4.170 -0.000 0.000 0.307 221 I C 0.842 176.916 176.117 -0.072 0.000 1.175 221 I CA 0.192 61.465 61.300 -0.045 0.000 2.125 221 I CB -0.746 37.234 38.000 -0.033 0.000 1.576 221 I HN 0.142 nan 8.210 nan 0.000 0.995 222 S N 2.025 117.691 115.700 -0.057 0.000 2.585 222 S HA 0.143 4.613 4.470 -0.000 0.000 0.273 222 S C 1.278 175.865 174.600 -0.022 0.000 1.339 222 S CA -0.600 57.570 58.200 -0.050 0.000 1.028 222 S CB 1.715 64.893 63.200 -0.036 0.000 0.906 222 S HN 0.446 nan 8.310 nan 0.000 0.528 223 S N 2.159 117.872 115.700 0.021 0.000 2.382 223 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 223 S C 1.953 176.529 174.600 -0.041 0.000 1.027 223 S CA 1.725 59.939 58.200 0.024 0.000 0.991 223 S CB -0.844 62.409 63.200 0.088 0.000 0.823 223 S HN 0.889 nan 8.310 nan 0.000 0.469 224 T N 2.206 116.747 114.554 -0.023 0.000 2.684 224 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 224 T C 1.690 176.366 174.700 -0.039 0.000 1.036 224 T CA 1.242 63.325 62.100 -0.028 0.000 1.148 224 T CB -0.230 68.628 68.868 -0.016 0.000 0.863 224 T HN 0.432 nan 8.240 nan 0.000 0.436 225 K N 0.354 120.733 120.400 -0.034 0.000 2.362 225 K HA 0.059 4.379 4.320 -0.000 0.000 0.200 225 K C 1.964 178.537 176.600 -0.045 0.000 1.046 225 K CA 0.559 56.827 56.287 -0.032 0.000 0.952 225 K CB -0.044 32.442 32.500 -0.024 0.000 0.753 225 K HN 0.288 nan 8.250 nan 0.000 0.466 226 I N 1.049 121.578 120.570 -0.069 0.000 2.333 226 I HA -0.153 4.017 4.170 -0.000 0.000 0.246 226 I C 2.176 178.207 176.117 -0.142 0.000 1.106 226 I CA 1.214 62.457 61.300 -0.095 0.000 1.411 226 I CB -0.739 37.194 38.000 -0.113 0.000 1.082 226 I HN 0.151 nan 8.210 nan 0.000 0.420 227 R N 0.452 120.836 120.500 -0.194 0.000 2.073 227 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 227 R C 2.355 178.625 176.300 -0.049 0.000 1.134 227 R CA 1.491 57.477 56.100 -0.190 0.000 0.952 227 R CB -0.444 29.761 30.300 -0.158 0.000 0.850 227 R HN 0.247 nan 8.270 nan 0.000 0.433 228 R N 0.951 121.430 120.500 -0.034 0.000 2.113 228 R HA -0.200 4.140 4.340 -0.000 0.000 0.244 228 R C 2.188 178.484 176.300 -0.006 0.000 1.142 228 R CA 1.981 58.075 56.100 -0.010 0.000 0.953 228 R CB -0.420 29.873 30.300 -0.012 0.000 0.860 228 R HN 0.259 nan 8.270 nan 0.000 0.438 229 A N 0.623 123.433 122.820 -0.016 0.000 1.933 229 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 229 A C 2.242 179.826 177.584 -0.000 0.000 1.175 229 A CA 1.482 53.514 52.037 -0.008 0.000 0.628 229 A CB -0.549 18.443 19.000 -0.013 0.000 0.814 229 A HN 0.398 nan 8.150 nan 0.000 0.444 230 L N -1.205 120.017 121.223 -0.001 0.000 2.093 230 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 230 L C 2.801 179.698 176.870 0.045 0.000 1.085 230 L CA 1.083 55.941 54.840 0.030 0.000 0.755 230 L CB -0.413 41.683 42.059 0.062 0.000 0.904 230 L HN 0.347 nan 8.230 nan 0.000 0.435 231 R N 0.067 120.594 120.500 0.045 0.000 2.148 231 R HA -0.086 4.254 4.340 -0.000 0.000 0.227 231 R C 1.754 178.069 176.300 0.024 0.000 1.103 231 R CA 0.898 57.023 56.100 0.042 0.000 0.983 231 R CB -0.127 30.197 30.300 0.040 0.000 0.874 231 R HN 0.372 nan 8.270 nan 0.000 0.451 232 R N -0.260 120.250 120.500 0.017 0.000 2.356 232 R HA 0.111 4.451 4.340 -0.000 0.000 0.234 232 R C 0.775 177.080 176.300 0.009 0.000 0.929 232 R CA 0.430 56.536 56.100 0.011 0.000 1.084 232 R CB 0.658 30.963 30.300 0.008 0.000 1.105 232 R HN 0.291 nan 8.270 nan 0.000 0.515 233 G N 1.630 110.437 108.800 0.011 0.000 2.187 233 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.261 233 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.261 233 G C -0.054 174.849 174.900 0.005 0.000 1.000 233 G CA 0.293 45.397 45.100 0.007 0.000 0.718 233 G HN 0.394 nan 8.290 nan 0.000 0.519 234 Q N 0.060 119.864 119.800 0.005 0.000 2.259 234 Q HA 0.525 4.865 4.340 -0.000 0.000 0.246 234 Q C 0.677 176.678 176.000 0.002 0.000 0.920 234 Q CA 0.007 55.813 55.803 0.005 0.000 0.895 234 Q CB 1.353 30.094 28.738 0.006 0.000 1.220 234 Q HN 0.271 nan 8.270 nan 0.000 0.439 235 S N 1.346 117.048 115.700 0.004 0.000 2.549 235 S HA 0.101 4.571 4.470 -0.000 0.000 0.286 235 S C 0.612 175.207 174.600 -0.008 0.000 1.314 235 S CA -0.274 57.922 58.200 -0.005 0.000 1.062 235 S CB 0.094 63.298 63.200 0.006 0.000 0.865 235 S HN 0.606 nan 8.310 nan 0.000 0.498 236 I N 1.181 121.733 120.570 -0.029 0.000 4.147 236 I HA 0.482 4.652 4.170 -0.000 0.000 0.329 236 I C 0.443 176.520 176.117 -0.067 0.000 1.424 236 I CA -0.831 60.453 61.300 -0.028 0.000 1.127 236 I CB 0.065 38.050 38.000 -0.025 0.000 1.128 236 I HN 0.371 nan 8.210 nan 0.000 0.417 237 R N 1.595 122.009 120.500 -0.144 0.000 2.585 237 R HA 0.003 4.343 4.340 -0.000 0.000 0.275 237 R C -0.297 175.781 176.300 -0.370 0.000 1.018 237 R CA 0.984 56.846 56.100 -0.396 0.000 1.072 237 R CB -0.400 29.560 30.300 -0.567 0.000 0.953 237 R HN 0.427 nan 8.270 nan 0.000 0.419 238 Y N 1.001 121.313 120.300 0.020 0.000 4.929 238 Y HA -0.306 4.244 4.550 -0.000 0.000 0.252 238 Y C 0.552 176.463 175.900 0.018 0.000 0.950 238 Y CA 0.681 58.792 58.100 0.019 0.000 1.935 238 Y CB -1.643 36.826 38.460 0.016 0.000 1.440 238 Y HN 0.516 nan 8.280 nan 0.000 0.567 239 L N -0.644 120.628 121.223 0.082 0.000 2.672 239 L HA 0.345 4.685 4.340 -0.000 0.000 0.236 239 L C 0.731 177.629 176.870 0.046 0.000 1.092 239 L CA 0.483 55.360 54.840 0.062 0.000 0.887 239 L CB 0.982 43.063 42.059 0.037 0.000 1.168 239 L HN 0.115 nan 8.230 nan 0.000 0.502 240 V N -4.616 115.316 119.914 0.029 0.000 3.159 240 V HA 0.650 4.770 4.120 -0.000 0.000 0.308 240 V C -2.887 173.217 176.094 0.018 0.000 1.190 240 V CA -2.362 59.959 62.300 0.035 0.000 1.037 240 V CB 1.826 33.670 31.823 0.035 0.000 1.060 240 V HN -0.185 nan 8.190 nan 0.000 0.437 241 P HA 0.260 nan 4.420 nan 0.000 0.268 241 P C -0.122 177.175 177.300 -0.006 0.000 1.205 241 P CA 0.176 63.283 63.100 0.011 0.000 0.771 241 P CB 0.477 32.179 31.700 0.003 0.000 0.858 242 D N 1.423 121.813 120.400 -0.017 0.000 2.149 242 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 242 D C 1.769 178.068 176.300 -0.003 0.000 1.001 242 D CA 1.542 55.522 54.000 -0.033 0.000 0.849 242 D CB -0.448 40.340 40.800 -0.020 0.000 0.939 242 D HN 0.357 nan 8.370 nan 0.000 0.449 243 L N 0.028 121.258 121.223 0.013 0.000 2.141 243 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 243 L C 2.385 179.298 176.870 0.072 0.000 1.094 243 L CA 0.496 55.357 54.840 0.035 0.000 0.763 243 L CB -0.191 41.877 42.059 0.015 0.000 0.908 243 L HN -0.010 nan 8.230 nan 0.000 0.437 244 V N -0.909 119.036 119.914 0.053 0.000 2.488 244 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 244 V C 2.404 178.576 176.094 0.130 0.000 1.046 244 V CA 1.353 63.710 62.300 0.095 0.000 1.053 244 V CB -0.519 31.338 31.823 0.058 0.000 0.679 244 V HN 0.475 nan 8.190 nan 0.000 0.458 245 Q N 0.806 120.642 119.800 0.059 0.000 1.993 245 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 245 Q C 2.238 178.263 176.000 0.042 0.000 0.984 245 Q CA 2.329 58.149 55.803 0.029 0.000 0.837 245 Q CB -0.156 28.556 28.738 -0.043 0.000 0.902 245 Q HN 0.744 nan 8.270 nan 0.000 0.423 246 E N -0.634 119.587 120.200 0.035 0.000 2.118 246 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 246 E C 1.867 178.496 176.600 0.048 0.000 0.992 246 E CA 1.487 57.901 56.400 0.023 0.000 0.804 246 E CB -0.346 29.368 29.700 0.023 0.000 0.741 246 E HN 0.409 nan 8.360 nan 0.000 0.458 247 Y N 1.127 121.431 120.300 0.006 0.000 2.114 247 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 247 Y C 1.991 177.922 175.900 0.051 0.000 1.143 247 Y CA 1.541 59.673 58.100 0.054 0.000 1.135 247 Y CB -0.146 38.386 38.460 0.121 0.000 0.980 247 Y HN -0.067 nan 8.280 nan 0.000 0.499 248 I N 0.182 120.872 120.570 0.200 0.000 2.151 248 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 248 I C 2.368 178.471 176.117 -0.024 0.000 1.080 248 I CA 1.575 62.944 61.300 0.115 0.000 1.339 248 I CB -0.458 37.668 38.000 0.210 0.000 1.039 248 I HN 0.291 nan 8.210 nan 0.000 0.409 249 E N 0.983 121.162 120.200 -0.034 0.000 2.023 249 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 249 E C 2.084 178.588 176.600 -0.161 0.000 1.003 249 E CA 1.366 57.724 56.400 -0.071 0.000 0.809 249 E CB -0.491 29.174 29.700 -0.058 0.000 0.755 249 E HN 0.435 nan 8.360 nan 0.000 0.449 250 K N 0.206 120.447 120.400 -0.265 0.000 2.089 250 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 250 K C 1.485 177.742 176.600 -0.572 0.000 1.048 250 K CA 1.551 57.569 56.287 -0.449 0.000 0.926 250 K CB -0.040 32.085 32.500 -0.626 0.000 0.714 250 K HN 0.230 nan 8.250 nan 0.000 0.448 251 H N -0.084 118.828 119.070 -0.264 0.000 2.542 251 H HA 0.153 4.709 4.556 -0.000 0.000 0.283 251 H C -0.177 175.020 175.328 -0.219 0.000 1.059 251 H CA -0.120 55.764 56.048 -0.275 0.000 1.162 251 H CB 0.213 29.707 29.762 -0.447 0.000 1.539 251 H HN 0.253 nan 8.280 nan 0.000 0.543 252 N N 1.583 120.225 118.700 -0.096 0.000 2.699 252 N HA -0.193 4.547 4.740 -0.000 0.000 0.256 252 N C 1.199 176.649 175.510 -0.099 0.000 0.993 252 N CA 0.239 53.251 53.050 -0.063 0.000 0.759 252 N CB -1.139 37.319 38.487 -0.048 0.000 0.906 252 N HN 0.439 nan 8.380 nan 0.000 0.541 253 L N -1.276 119.855 121.223 -0.153 0.000 2.046 253 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 253 L C 0.497 177.069 176.870 -0.496 0.000 1.077 253 L CA 1.483 56.099 54.840 -0.374 0.000 0.747 253 L CB -0.199 41.572 42.059 -0.480 0.000 0.896 253 L HN 0.241 nan 8.230 nan 0.000 0.432 254 Y N -0.327 119.959 120.300 -0.024 0.000 2.331 254 Y HA 0.385 4.935 4.550 -0.000 0.000 0.338 254 Y C 0.479 176.374 175.900 -0.008 0.000 0.992 254 Y CA -0.570 57.527 58.100 -0.006 0.000 1.121 254 Y CB 1.561 40.026 38.460 0.008 0.000 1.184 254 Y HN -0.028 nan 8.280 nan 0.000 0.469 255 S N -0.536 115.227 115.700 0.105 0.000 2.752 255 S HA 0.373 4.843 4.470 -0.000 0.000 0.284 255 S C 0.282 174.914 174.600 0.055 0.000 1.189 255 S CA -0.622 57.614 58.200 0.060 0.000 0.835 255 S CB 1.177 64.386 63.200 0.015 0.000 1.192 255 S HN 0.373 nan 8.310 nan 0.000 0.506 256 S N 0.616 116.335 115.700 0.032 0.000 2.383 256 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 256 S C 1.611 176.221 174.600 0.017 0.000 1.026 256 S CA 1.213 59.427 58.200 0.024 0.000 0.981 256 S CB -0.541 62.667 63.200 0.014 0.000 0.818 256 S HN 0.668 nan 8.310 nan 0.000 0.472 257 E N 1.331 121.536 120.200 0.009 0.000 2.007 257 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 257 E C 2.555 179.156 176.600 0.001 0.000 0.999 257 E CA 1.563 57.962 56.400 -0.001 0.000 0.811 257 E CB -0.269 29.425 29.700 -0.009 0.000 0.762 257 E HN 0.617 nan 8.360 nan 0.000 0.450 258 S N 1.164 116.862 115.700 -0.003 0.000 2.374 258 S HA -0.245 4.225 4.470 -0.000 0.000 0.227 258 S C 1.943 176.563 174.600 0.033 0.000 1.037 258 S CA 1.623 59.820 58.200 -0.005 0.000 1.024 258 S CB -0.346 62.821 63.200 -0.055 0.000 0.861 258 S HN 0.098 nan 8.310 nan 0.000 0.456 259 E N 1.657 121.890 120.200 0.056 0.000 2.267 259 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 259 E C 1.144 177.758 176.600 0.024 0.000 0.998 259 E CA 1.214 57.648 56.400 0.057 0.000 0.830 259 E CB -0.488 29.245 29.700 0.054 0.000 0.751 259 E HN 0.603 nan 8.360 nan 0.000 0.491 260 D N -0.418 119.989 120.400 0.012 0.000 2.339 260 D HA 0.020 4.660 4.640 -0.000 0.000 0.217 260 D C -0.068 176.225 176.300 -0.010 0.000 1.050 260 D CA 0.007 54.006 54.000 -0.002 0.000 0.856 260 D CB 0.145 40.942 40.800 -0.005 0.000 0.922 260 D HN 0.126 nan 8.370 nan 0.000 0.518 261 R N 1.472 121.968 120.500 -0.006 0.000 2.583 261 R HA -0.026 4.314 4.340 -0.000 0.000 0.274 261 R C 0.797 177.080 176.300 -0.028 0.000 0.998 261 R CA 0.188 56.279 56.100 -0.014 0.000 1.081 261 R CB 0.204 30.501 30.300 -0.005 0.000 0.940 261 R HN 0.017 nan 8.270 nan 0.000 0.413 262 N N -1.159 117.519 118.700 -0.037 0.000 2.900 262 N HA -0.217 4.523 4.740 -0.000 0.000 0.240 262 N C -0.412 175.063 175.510 -0.059 0.000 0.953 262 N CA 1.374 54.390 53.050 -0.056 0.000 0.950 262 N CB -1.282 37.157 38.487 -0.080 0.000 1.102 262 N HN 0.795 nan 8.380 nan 0.000 0.593 263 A N 0.496 123.289 122.820 -0.045 0.000 2.598 263 A HA 0.368 4.688 4.320 -0.000 0.000 0.239 263 A C 1.734 179.291 177.584 -0.045 0.000 1.032 263 A CA 1.777 53.788 52.037 -0.043 0.000 0.760 263 A CB -0.480 18.502 19.000 -0.030 0.000 0.946 263 A HN 1.396 nan 8.150 nan 0.000 0.512 264 G N 1.002 109.772 108.800 -0.050 0.000 2.234 264 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 264 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 264 G C 0.302 175.167 174.900 -0.058 0.000 0.987 264 G CA 0.233 45.305 45.100 -0.048 0.000 0.625 264 G HN 1.561 nan 8.290 nan 0.000 0.532 265 V N 2.595 122.466 119.914 -0.071 0.000 2.498 265 V HA 0.468 4.588 4.120 -0.000 0.000 0.279 265 V C 1.180 177.206 176.094 -0.112 0.000 1.048 265 V CA -0.561 61.689 62.300 -0.084 0.000 0.967 265 V CB 1.405 33.175 31.823 -0.088 0.000 0.988 265 V HN 0.339 nan 8.190 nan 0.000 0.473 266 I N 4.746 125.250 120.570 -0.109 0.000 2.588 266 I HA 0.103 4.273 4.170 -0.000 0.000 0.283 266 I C 0.220 176.219 176.117 -0.196 0.000 1.119 266 I CA -0.469 60.752 61.300 -0.132 0.000 1.419 266 I CB 0.663 38.603 38.000 -0.101 0.000 1.394 266 I HN 0.391 nan 8.210 nan 0.000 0.562 267 L N 6.182 127.251 121.223 -0.256 0.000 2.559 267 L HA -0.022 4.318 4.340 -0.000 0.000 0.274 267 L C 1.422 178.055 176.870 -0.394 0.000 1.205 267 L CA 0.789 55.384 54.840 -0.408 0.000 0.907 267 L CB 0.526 42.331 42.059 -0.423 0.000 1.153 267 L HN 0.836 nan 8.230 nan 0.000 0.490 268 A N 6.706 129.245 122.820 -0.468 0.000 1.929 268 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 268 A C -0.502 176.804 177.584 -0.462 0.000 1.211 268 A CA 2.318 54.104 52.037 -0.419 0.000 0.657 268 A CB -2.078 16.639 19.000 -0.470 0.000 0.827 268 A HN 0.841 nan 8.150 nan 0.000 0.462 269 P HA -0.134 nan 4.420 nan 0.000 0.215 269 P C 1.407 178.594 177.300 -0.188 0.000 1.153 269 P CA 1.054 63.864 63.100 -0.485 0.000 0.853 269 P CB -0.162 31.219 31.700 -0.532 0.000 0.788 270 L N -1.412 119.696 121.223 -0.192 0.000 2.156 270 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 270 L C 2.655 179.479 176.870 -0.077 0.000 1.095 270 L CA 1.089 55.866 54.840 -0.106 0.000 0.770 270 L CB -0.812 41.181 42.059 -0.110 0.000 0.914 270 L HN -0.047 nan 8.230 nan 0.000 0.439 271 Q N 0.678 120.419 119.800 -0.098 0.000 2.079 271 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 271 Q C 2.277 178.265 176.000 -0.021 0.000 0.974 271 Q CA 1.645 57.412 55.803 -0.060 0.000 0.840 271 Q CB -0.071 28.624 28.738 -0.073 0.000 0.898 271 Q HN 0.241 nan 8.270 nan 0.000 0.430 272 R N -0.362 120.136 120.500 -0.003 0.000 2.066 272 R HA 0.007 4.347 4.340 -0.000 0.000 0.232 272 R C 0.906 177.228 176.300 0.036 0.000 1.131 272 R CA 1.440 57.566 56.100 0.043 0.000 0.955 272 R CB -0.009 30.359 30.300 0.114 0.000 0.851 272 R HN 0.286 nan 8.270 nan 0.000 0.432 273 N N -0.370 118.346 118.700 0.027 0.000 2.421 273 N HA -0.018 4.722 4.740 -0.000 0.000 0.201 273 N C -0.109 175.412 175.510 0.018 0.000 1.198 273 N CA 0.656 53.723 53.050 0.029 0.000 0.838 273 N CB 0.999 39.508 38.487 0.036 0.000 1.011 273 N HN 0.218 nan 8.380 nan 0.000 0.463 274 T N -1.486 113.072 114.554 0.008 0.000 3.016 274 T HA 0.395 4.745 4.350 -0.000 0.000 0.271 274 T C 0.497 175.200 174.700 0.004 0.000 0.968 274 T CA -0.155 61.947 62.100 0.004 0.000 0.891 274 T CB 0.952 69.816 68.868 -0.007 0.000 1.149 274 T HN 0.243 nan 8.240 nan 0.000 0.524 275 A N 0.000 122.825 122.820 0.008 0.000 2.254 275 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 275 A CA 0.000 52.042 52.037 0.008 0.000 0.836 275 A CB 0.000 19.003 19.000 0.004 0.000 0.831 275 A HN 0.000 nan 8.150 nan 0.000 0.486