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 2j5i_1_E DATA FIRST_RESID 3 DATA SEQUENCE TYEGRWKTVK VEIEDGIAFV ILNRPEKRNA MSPTLNREMI DVLETLEQDP DATA SEQUENCE AAGVLVLTGA GEAWTAGMDL KEYFREVDAG PEILQEKIRR EASQWQWKLL DATA SEQUENCE RMYAKPTIAM VNGWCFGGGF SPLVACDLAI CADEATFGLS EINWGIPPGN DATA SEQUENCE LVSKAMADTV GHRQSLYYIM TGKTFGGQKA AEMGLVNESV PLAQLREVTI DATA SEQUENCE ELARNLLEKN PVVLRAAKHG FKRCRELTWE QNEDYLYAKL DQSRLLDT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.484 174.700 -0.360 0.000 1.109 3 T CA 0.000 61.839 62.100 -0.436 0.000 1.349 3 T CB 0.000 68.735 68.868 -0.222 0.000 0.612 4 Y N 0.877 121.149 120.300 -0.047 0.000 2.497 4 Y HA 0.372 4.922 4.550 -0.000 0.000 0.265 4 Y C 1.182 177.052 175.900 -0.051 0.000 1.111 4 Y CA -0.565 57.500 58.100 -0.057 0.000 1.288 4 Y CB -0.361 38.182 38.460 0.138 0.000 1.082 4 Y HN 0.646 nan 8.280 nan 0.000 0.536 5 E N 0.444 120.691 120.200 0.079 0.000 2.708 5 E HA 0.176 4.526 4.350 -0.000 0.000 0.260 5 E C 1.442 178.037 176.600 -0.009 0.000 0.937 5 E CA 1.316 57.739 56.400 0.039 0.000 0.953 5 E CB -0.111 29.593 29.700 0.006 0.000 0.915 5 E HN 0.483 nan 8.360 nan 0.000 0.487 6 G N 2.787 111.592 108.800 0.009 0.000 2.212 6 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.267 6 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.267 6 G C 1.080 175.926 174.900 -0.090 0.000 1.002 6 G CA 1.024 46.110 45.100 -0.022 0.000 0.729 6 G HN 0.592 nan 8.290 nan 0.000 0.517 7 R N -1.332 119.061 120.500 -0.178 0.000 2.075 7 R HA 0.087 4.427 4.340 -0.000 0.000 0.226 7 R C 0.577 176.570 176.300 -0.512 0.000 1.114 7 R CA 0.952 56.759 56.100 -0.489 0.000 0.972 7 R CB 0.045 29.775 30.300 -0.950 0.000 0.869 7 R HN 0.415 nan 8.270 nan 0.000 0.437 8 W N 0.608 121.905 121.300 -0.004 0.000 2.736 8 W HA 0.272 4.932 4.660 -0.000 0.000 0.335 8 W C 0.588 177.084 176.519 -0.038 0.000 1.059 8 W CA -1.117 56.207 57.345 -0.034 0.000 1.226 8 W CB 1.470 30.889 29.460 -0.070 0.000 1.416 8 W HN 0.012 nan 8.180 nan 0.000 0.505 9 K N 0.505 121.009 120.400 0.173 0.000 2.002 9 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 9 K C 1.590 178.229 176.600 0.065 0.000 1.048 9 K CA 2.298 58.636 56.287 0.085 0.000 0.930 9 K CB -0.064 32.468 32.500 0.054 0.000 0.714 9 K HN 0.498 nan 8.250 nan 0.000 0.438 10 T N -1.683 112.899 114.554 0.046 0.000 3.069 10 T HA 0.179 4.529 4.350 -0.000 0.000 0.252 10 T C 0.310 174.965 174.700 -0.074 0.000 1.053 10 T CA -0.110 61.976 62.100 -0.023 0.000 0.964 10 T CB 0.085 68.919 68.868 -0.056 0.000 1.005 10 T HN 0.055 nan 8.240 nan 0.000 0.532 11 V N -2.353 117.536 119.914 -0.043 0.000 2.971 11 V HA 0.790 4.910 4.120 -0.000 0.000 0.309 11 V C -1.495 174.615 176.094 0.027 0.000 1.130 11 V CA -1.442 60.784 62.300 -0.123 0.000 0.964 11 V CB 2.291 33.892 31.823 -0.371 0.000 1.029 11 V HN 0.129 nan 8.190 nan 0.000 0.427 12 K N 1.996 122.398 120.400 0.004 0.000 2.375 12 K HA 0.872 5.192 4.320 -0.000 0.000 0.249 12 K C -1.628 175.007 176.600 0.058 0.000 0.942 12 K CA -0.842 55.505 56.287 0.100 0.000 0.806 12 K CB 2.688 35.231 32.500 0.073 0.000 1.227 12 K HN 0.646 nan 8.250 nan 0.000 0.430 13 V N 2.350 122.346 119.914 0.137 0.000 2.444 13 V HA 0.306 4.426 4.120 -0.000 0.000 0.294 13 V C -0.956 175.251 176.094 0.188 0.000 1.022 13 V CA -0.777 61.567 62.300 0.073 0.000 0.850 13 V CB 1.589 33.338 31.823 -0.122 0.000 0.992 13 V HN 0.742 nan 8.190 nan 0.000 0.426 14 E N 5.483 125.799 120.200 0.192 0.000 2.216 14 E HA 0.592 4.942 4.350 -0.000 0.000 0.260 14 E C -1.249 175.509 176.600 0.264 0.000 0.880 14 E CA -0.453 56.073 56.400 0.210 0.000 0.765 14 E CB 2.554 32.334 29.700 0.133 0.000 1.174 14 E HN 0.556 nan 8.360 nan 0.000 0.417 15 I N 3.439 124.156 120.570 0.245 0.000 2.378 15 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 15 I C -0.147 176.081 176.117 0.186 0.000 0.992 15 I CA -0.681 60.757 61.300 0.230 0.000 1.154 15 I CB 1.373 39.509 38.000 0.228 0.000 1.315 15 I HN 0.496 nan 8.210 nan 0.000 0.448 16 E N 6.514 126.828 120.200 0.191 0.000 2.304 16 E HA 0.184 4.534 4.350 -0.000 0.000 0.277 16 E C -1.119 175.559 176.600 0.129 0.000 0.898 16 E CA -0.507 55.978 56.400 0.143 0.000 0.764 16 E CB 1.800 31.579 29.700 0.131 0.000 1.216 16 E HN 0.653 nan 8.360 nan 0.000 0.419 17 D N 2.754 123.209 120.400 0.092 0.000 2.772 17 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 17 D C 0.921 177.263 176.300 0.069 0.000 1.143 17 D CA 1.976 56.020 54.000 0.074 0.000 0.700 17 D CB -1.462 39.383 40.800 0.075 0.000 1.076 17 D HN 1.125 nan 8.370 nan 0.000 0.430 18 G N -0.808 108.035 108.800 0.071 0.000 2.199 18 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 18 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 18 G C 0.370 175.298 174.900 0.046 0.000 0.982 18 G CA 0.274 45.408 45.100 0.057 0.000 0.632 18 G HN 0.526 nan 8.290 nan 0.000 0.529 19 I N 1.769 122.372 120.570 0.056 0.000 2.307 19 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 19 I C 0.692 176.814 176.117 0.009 0.000 1.021 19 I CA -0.334 60.957 61.300 -0.015 0.000 1.224 19 I CB 1.687 39.669 38.000 -0.029 0.000 1.376 19 I HN 0.238 nan 8.210 nan 0.000 0.470 20 A N 7.527 130.319 122.820 -0.048 0.000 2.391 20 A HA 0.525 4.845 4.320 -0.000 0.000 0.316 20 A C -0.544 176.992 177.584 -0.081 0.000 1.381 20 A CA -0.288 51.758 52.037 0.016 0.000 0.998 20 A CB -0.375 18.642 19.000 0.028 0.000 1.147 20 A HN 0.538 nan 8.150 nan 0.000 0.545 21 F N 2.185 122.152 119.950 0.029 0.000 2.472 21 F HA 0.307 4.834 4.527 -0.000 0.000 0.364 21 F C 0.441 176.224 175.800 -0.028 0.000 1.090 21 F CA 0.299 58.308 58.000 0.014 0.000 1.188 21 F CB 1.302 40.319 39.000 0.029 0.000 1.105 21 F HN 0.252 nan 8.300 nan 0.000 0.536 22 V N 6.459 126.409 119.914 0.060 0.000 2.328 22 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 22 V C 0.003 176.070 176.094 -0.046 0.000 1.021 22 V CA -0.595 61.665 62.300 -0.067 0.000 0.838 22 V CB 0.972 32.691 31.823 -0.172 0.000 0.999 22 V HN 0.480 nan 8.190 nan 0.000 0.447 23 I N 6.048 126.586 120.570 -0.054 0.000 2.359 23 I HA 0.356 4.526 4.170 -0.000 0.000 0.284 23 I C -0.044 176.001 176.117 -0.119 0.000 1.018 23 I CA -0.365 60.912 61.300 -0.039 0.000 1.173 23 I CB 1.332 39.342 38.000 0.017 0.000 1.326 23 I HN 0.368 nan 8.210 nan 0.000 0.462 24 L N 6.305 127.420 121.223 -0.181 0.000 2.499 24 L HA 0.120 4.460 4.340 -0.000 0.000 0.273 24 L C 0.730 177.528 176.870 -0.120 0.000 1.195 24 L CA 0.416 55.130 54.840 -0.210 0.000 0.882 24 L CB -0.019 41.877 42.059 -0.273 0.000 1.133 24 L HN 0.711 nan 8.230 nan 0.000 0.483 25 N N 3.734 122.375 118.700 -0.098 0.000 2.733 25 N HA 0.244 4.984 4.740 -0.000 0.000 0.271 25 N C -0.668 174.820 175.510 -0.036 0.000 1.720 25 N CA -0.392 52.629 53.050 -0.048 0.000 0.803 25 N CB 0.450 38.922 38.487 -0.025 0.000 1.208 25 N HN 0.626 nan 8.380 nan 0.000 0.498 26 R N 1.365 121.842 120.500 -0.038 0.000 2.782 26 R HA 0.245 4.585 4.340 -0.000 0.000 0.293 26 R C -1.926 174.361 176.300 -0.022 0.000 1.333 26 R CA -1.179 54.904 56.100 -0.028 0.000 1.479 26 R CB 1.161 31.441 30.300 -0.033 0.000 1.306 26 R HN 0.304 nan 8.270 nan 0.000 0.654 27 P HA -0.118 nan 4.420 nan 0.000 0.223 27 P C 0.748 178.043 177.300 -0.009 0.000 1.151 27 P CA 1.042 64.141 63.100 -0.001 0.000 0.787 27 P CB 0.543 32.248 31.700 0.009 0.000 0.788 28 E N 0.171 120.362 120.200 -0.016 0.000 2.268 28 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 28 E C 1.162 177.736 176.600 -0.042 0.000 0.995 28 E CA 0.927 57.312 56.400 -0.025 0.000 0.836 28 E CB -0.217 29.471 29.700 -0.021 0.000 0.763 28 E HN 0.142 nan 8.360 nan 0.000 0.491 29 K N 0.192 120.566 120.400 -0.043 0.000 2.699 29 K HA 0.237 4.557 4.320 -0.000 0.000 0.210 29 K C -0.377 176.183 176.600 -0.066 0.000 1.076 29 K CA -0.220 56.031 56.287 -0.059 0.000 1.109 29 K CB 0.611 33.082 32.500 -0.048 0.000 0.862 29 K HN 0.005 nan 8.250 nan 0.000 0.470 30 R N 1.717 122.182 120.500 -0.059 0.000 3.502 30 R HA -0.195 4.145 4.340 -0.000 0.000 0.266 30 R C -0.658 175.637 176.300 -0.010 0.000 1.077 30 R CA 0.478 56.553 56.100 -0.042 0.000 0.718 30 R CB -1.569 28.650 30.300 -0.134 0.000 1.120 30 R HN 0.481 nan 8.270 nan 0.000 0.457 31 N N -3.159 115.528 118.700 -0.022 0.000 2.725 31 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 31 N C 0.022 175.512 175.510 -0.033 0.000 1.103 31 N CA 1.374 54.401 53.050 -0.039 0.000 0.707 31 N CB -1.202 37.248 38.487 -0.061 0.000 1.043 31 N HN 0.607 nan 8.380 nan 0.000 0.553 32 A N 0.105 122.908 122.820 -0.028 0.000 2.531 32 A HA 0.299 4.619 4.320 -0.000 0.000 0.236 32 A C 0.972 178.550 177.584 -0.009 0.000 1.062 32 A CA 0.241 52.264 52.037 -0.024 0.000 0.760 32 A CB 0.210 19.180 19.000 -0.050 0.000 0.995 32 A HN 0.316 nan 8.150 nan 0.000 0.501 33 M N 3.631 123.237 119.600 0.009 0.000 2.261 33 M HA 0.182 4.662 4.480 -0.000 0.000 0.349 33 M C 0.522 176.895 176.300 0.121 0.000 1.305 33 M CA -0.057 55.293 55.300 0.083 0.000 1.240 33 M CB 0.391 33.098 32.600 0.178 0.000 1.394 33 M HN 0.827 nan 8.290 nan 0.000 0.438 34 S N 2.625 118.407 115.700 0.137 0.000 2.669 34 S HA 0.461 4.931 4.470 -0.000 0.000 0.270 34 S C -2.136 172.611 174.600 0.246 0.000 1.225 34 S CA -1.291 57.041 58.200 0.220 0.000 0.991 34 S CB 0.752 64.015 63.200 0.104 0.000 0.987 34 S HN 0.337 nan 8.310 nan 0.000 0.552 35 P HA -0.038 nan 4.420 nan 0.000 0.218 35 P C 1.351 178.671 177.300 0.034 0.000 1.148 35 P CA 1.282 64.405 63.100 0.038 0.000 0.822 35 P CB -0.253 31.398 31.700 -0.082 0.000 0.784 36 T N -0.153 114.419 114.554 0.031 0.000 2.708 36 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 36 T C 1.708 176.396 174.700 -0.019 0.000 1.037 36 T CA 1.010 63.117 62.100 0.011 0.000 1.146 36 T CB -0.973 67.904 68.868 0.015 0.000 0.865 36 T HN 0.086 nan 8.240 nan 0.000 0.435 37 L N 1.264 122.473 121.223 -0.024 0.000 2.046 37 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 37 L C 2.214 178.962 176.870 -0.204 0.000 1.077 37 L CA 1.458 56.227 54.840 -0.119 0.000 0.747 37 L CB -0.382 41.618 42.059 -0.098 0.000 0.896 37 L HN 0.153 nan 8.230 nan 0.000 0.432 38 N N 0.404 119.098 118.700 -0.011 0.000 2.120 38 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 38 N C 1.861 177.348 175.510 -0.039 0.000 1.024 38 N CA 1.527 54.633 53.050 0.093 0.000 0.852 38 N CB -0.331 38.364 38.487 0.346 0.000 1.003 38 N HN 0.423 nan 8.380 nan 0.000 0.424 39 R N 1.025 121.509 120.500 -0.027 0.000 2.092 39 R HA -0.008 4.332 4.340 -0.000 0.000 0.231 39 R C 1.929 178.173 176.300 -0.093 0.000 1.119 39 R CA 0.916 56.999 56.100 -0.029 0.000 0.970 39 R CB -0.123 30.178 30.300 0.002 0.000 0.864 39 R HN 0.440 nan 8.270 nan 0.000 0.440 40 E N 0.133 120.239 120.200 -0.156 0.000 2.106 40 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 40 E C 2.002 178.262 176.600 -0.566 0.000 0.984 40 E CA 0.869 57.109 56.400 -0.267 0.000 0.806 40 E CB 0.029 29.594 29.700 -0.225 0.000 0.750 40 E HN 0.196 nan 8.360 nan 0.000 0.458 41 M N 0.365 119.563 119.600 -0.670 0.000 2.229 41 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 41 M C 2.250 178.249 176.300 -0.500 0.000 1.063 41 M CA 1.086 55.855 55.300 -0.885 0.000 1.114 41 M CB -0.542 30.985 32.600 -1.788 0.000 1.387 41 M HN 0.149 nan 8.290 nan 0.000 0.420 42 I N 0.077 120.494 120.570 -0.256 0.000 2.179 42 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 42 I C 2.170 178.238 176.117 -0.081 0.000 1.088 42 I CA 1.523 62.785 61.300 -0.063 0.000 1.357 42 I CB -0.531 37.474 38.000 0.009 0.000 1.051 42 I HN 0.238 nan 8.210 nan 0.000 0.409 43 D N 0.656 120.993 120.400 -0.105 0.000 2.117 43 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 43 D C 2.192 178.452 176.300 -0.066 0.000 0.982 43 D CA 1.065 55.074 54.000 0.015 0.000 0.828 43 D CB 0.056 40.967 40.800 0.185 0.000 0.967 43 D HN 0.058 nan 8.370 nan 0.000 0.464 44 V N 0.598 120.238 119.914 -0.456 0.000 2.255 44 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 44 V C 2.704 178.632 176.094 -0.276 0.000 1.051 44 V CA 1.455 63.360 62.300 -0.659 0.000 1.018 44 V CB -0.518 30.683 31.823 -1.035 0.000 0.641 44 V HN 0.318 nan 8.190 nan 0.000 0.445 45 L N -0.538 120.561 121.223 -0.205 0.000 2.093 45 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 45 L C 2.557 179.525 176.870 0.165 0.000 1.085 45 L CA 1.655 56.478 54.840 -0.029 0.000 0.755 45 L CB -0.673 41.355 42.059 -0.050 0.000 0.904 45 L HN 0.412 nan 8.230 nan 0.000 0.435 46 E N -0.447 119.814 120.200 0.103 0.000 2.072 46 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 46 E C 2.122 178.800 176.600 0.131 0.000 0.985 46 E CA 1.672 58.146 56.400 0.124 0.000 0.801 46 E CB -0.091 29.664 29.700 0.092 0.000 0.750 46 E HN 0.424 nan 8.360 nan 0.000 0.452 47 T N 1.560 116.198 114.554 0.141 0.000 2.737 47 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 47 T C 1.952 176.766 174.700 0.190 0.000 1.038 47 T CA 0.769 62.987 62.100 0.197 0.000 1.144 47 T CB -0.164 68.893 68.868 0.314 0.000 0.866 47 T HN 0.072 nan 8.240 nan 0.000 0.434 48 L N 0.791 122.098 121.223 0.141 0.000 2.201 48 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 48 L C 2.781 179.757 176.870 0.177 0.000 1.105 48 L CA 1.114 56.046 54.840 0.154 0.000 0.775 48 L CB -0.477 41.637 42.059 0.091 0.000 0.913 48 L HN 0.362 nan 8.230 nan 0.000 0.440 49 E N 0.096 120.404 120.200 0.180 0.000 2.085 49 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 49 E C 1.528 178.141 176.600 0.021 0.000 0.994 49 E CA 1.168 57.583 56.400 0.025 0.000 0.801 49 E CB 0.205 29.886 29.700 -0.031 0.000 0.743 49 E HN 0.452 nan 8.360 nan 0.000 0.453 50 Q N 0.597 120.438 119.800 0.067 0.000 2.246 50 Q HA 0.042 4.382 4.340 -0.000 0.000 0.202 50 Q C -0.498 175.552 176.000 0.084 0.000 0.883 50 Q CA 0.187 56.026 55.803 0.061 0.000 0.952 50 Q CB 0.446 29.221 28.738 0.062 0.000 1.078 50 Q HN 0.124 nan 8.270 nan 0.000 0.493 51 D N 1.884 122.353 120.400 0.115 0.000 2.359 51 D HA 0.108 4.748 4.640 -0.000 0.000 0.230 51 D C -1.568 174.791 176.300 0.098 0.000 1.118 51 D CA -2.127 51.954 54.000 0.136 0.000 0.844 51 D CB 1.550 42.491 40.800 0.235 0.000 1.059 51 D HN -0.084 nan 8.370 nan 0.000 0.493 52 P HA -0.059 nan 4.420 nan 0.000 0.228 52 P C 0.766 178.101 177.300 0.058 0.000 1.151 52 P CA 0.404 63.535 63.100 0.051 0.000 0.770 52 P CB 0.287 32.009 31.700 0.037 0.000 0.786 53 A N -0.322 122.545 122.820 0.078 0.000 2.169 53 A HA 0.381 4.701 4.320 -0.000 0.000 0.212 53 A C 1.423 179.064 177.584 0.094 0.000 1.153 53 A CA 0.424 52.510 52.037 0.081 0.000 0.756 53 A CB -0.518 18.536 19.000 0.090 0.000 0.813 53 A HN 0.264 nan 8.150 nan 0.000 0.471 54 A N -0.416 122.466 122.820 0.103 0.000 2.249 54 A HA 0.570 4.890 4.320 -0.000 0.000 0.314 54 A C 1.023 178.649 177.584 0.071 0.000 1.290 54 A CA 0.083 52.178 52.037 0.097 0.000 0.893 54 A CB 0.584 19.658 19.000 0.122 0.000 1.165 54 A HN 0.509 nan 8.150 nan 0.000 0.530 55 G N 0.977 109.809 108.800 0.052 0.000 2.743 55 G HA2 0.397 4.357 3.960 -0.000 0.000 0.206 55 G HA3 0.397 4.357 3.960 -0.000 0.000 0.206 55 G C 0.157 175.079 174.900 0.037 0.000 1.115 55 G CA 0.917 46.039 45.100 0.038 0.000 0.782 55 G HN 1.246 nan 8.290 nan 0.000 0.524 56 V N 0.481 120.411 119.914 0.026 0.000 2.888 56 V HA 0.718 4.838 4.120 -0.000 0.000 0.309 56 V C -1.797 174.284 176.094 -0.022 0.000 1.114 56 V CA -0.937 61.370 62.300 0.013 0.000 0.940 56 V CB 2.256 34.068 31.823 -0.019 0.000 1.021 56 V HN -0.009 nan 8.190 nan 0.000 0.426 57 L N 5.877 127.094 121.223 -0.010 0.000 2.317 57 L HA 0.728 5.068 4.340 -0.000 0.000 0.281 57 L C -0.379 176.412 176.870 -0.132 0.000 1.024 57 L CA -0.260 54.534 54.840 -0.076 0.000 0.810 57 L CB 1.982 44.007 42.059 -0.057 0.000 1.240 57 L HN 0.507 nan 8.230 nan 0.000 0.427 58 V N 4.172 123.945 119.914 -0.234 0.000 2.444 58 V HA 0.437 4.557 4.120 -0.000 0.000 0.294 58 V C -0.642 175.423 176.094 -0.048 0.000 1.022 58 V CA -0.661 61.505 62.300 -0.223 0.000 0.850 58 V CB 1.796 33.264 31.823 -0.591 0.000 0.992 58 V HN 0.503 nan 8.190 nan 0.000 0.426 59 L N 5.221 126.502 121.223 0.097 0.000 2.272 59 L HA 0.879 5.218 4.340 -0.000 0.000 0.289 59 L C -0.091 176.996 176.870 0.363 0.000 1.032 59 L CA 1.035 55.973 54.840 0.163 0.000 0.810 59 L CB 1.529 43.712 42.059 0.207 0.000 1.205 59 L HN 0.806 nan 8.230 nan 0.000 0.422 60 T N 2.549 117.225 114.554 0.204 0.000 2.731 60 T HA 0.815 5.165 4.350 -0.000 0.000 0.300 60 T C -0.822 173.887 174.700 0.016 0.000 1.283 60 T CA -0.139 62.148 62.100 0.312 0.000 1.005 60 T CB 1.340 70.418 68.868 0.351 0.000 1.420 60 T HN 0.858 nan 8.240 nan 0.000 0.503 61 G N 0.426 109.280 108.800 0.089 0.000 2.482 61 G HA2 0.704 4.664 3.960 -0.000 0.000 0.317 61 G HA3 0.704 4.664 3.960 -0.000 0.000 0.317 61 G C -0.547 174.378 174.900 0.041 0.000 1.241 61 G CA -0.236 44.852 45.100 -0.019 0.000 0.967 61 G HN 0.933 nan 8.290 nan 0.000 0.482 62 A N 0.276 123.101 122.820 0.009 0.000 2.371 62 A HA 0.825 5.145 4.320 -0.000 0.000 0.257 62 A C 1.251 178.860 177.584 0.043 0.000 1.089 62 A CA 1.044 53.094 52.037 0.022 0.000 0.794 62 A CB 0.013 19.016 19.000 0.005 0.000 1.029 62 A HN 2.691 nan 8.150 nan 0.000 0.488 63 G N 1.053 109.880 108.800 0.045 0.000 2.512 63 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.240 63 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.240 63 G C 0.510 175.465 174.900 0.093 0.000 1.246 63 G CA 0.567 45.704 45.100 0.061 0.000 0.919 63 G HN 0.782 nan 8.290 nan 0.000 0.577 64 E N 0.493 120.776 120.200 0.138 0.000 2.299 64 E HA 0.395 4.745 4.350 -0.000 0.000 0.193 64 E C 1.526 178.292 176.600 0.277 0.000 0.998 64 E CA 0.601 57.115 56.400 0.191 0.000 0.851 64 E CB 0.089 29.960 29.700 0.286 0.000 0.795 64 E HN 0.833 nan 8.360 nan 0.000 0.492 65 A N -0.161 122.851 122.820 0.319 0.000 2.295 65 A HA 0.211 4.531 4.320 -0.000 0.000 0.318 65 A C -0.223 177.531 177.584 0.283 0.000 1.134 65 A CA -0.567 51.710 52.037 0.400 0.000 0.827 65 A CB 0.484 19.680 19.000 0.326 0.000 1.136 65 A HN 0.306 nan 8.150 nan 0.000 0.493 66 W N 1.500 122.857 121.300 0.096 0.000 2.484 66 W HA 0.200 4.860 4.660 -0.000 0.000 0.320 66 W C 0.858 177.433 176.519 0.094 0.000 1.159 66 W CA 2.151 59.528 57.345 0.054 0.000 1.352 66 W CB -0.108 29.344 29.460 -0.013 0.000 1.185 66 W HN 0.665 nan 8.180 nan 0.000 0.470 67 T N -1.090 113.613 114.554 0.249 0.000 3.041 67 T HA 0.494 4.844 4.350 -0.000 0.000 0.321 67 T C 0.153 175.011 174.700 0.262 0.000 1.184 67 T CA -0.152 62.016 62.100 0.114 0.000 1.050 67 T CB 1.198 70.035 68.868 -0.051 0.000 1.159 67 T HN 0.210 nan 8.240 nan 0.000 0.469 68 A N 2.619 125.535 122.820 0.159 0.000 2.235 68 A HA 0.612 4.932 4.320 -0.000 0.000 0.208 68 A C 1.486 179.174 177.584 0.172 0.000 1.172 68 A CA 1.180 53.301 52.037 0.141 0.000 0.786 68 A CB -1.230 17.737 19.000 -0.055 0.000 0.804 68 A HN 2.032 nan 8.150 nan 0.000 0.479 69 G N -1.447 107.445 108.800 0.153 0.000 2.428 69 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.202 69 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.202 69 G C -0.047 174.851 174.900 -0.002 0.000 1.247 69 G CA -0.274 44.900 45.100 0.124 0.000 1.020 69 G HN 0.421 nan 8.290 nan 0.000 0.529 70 M N 1.207 120.751 119.600 -0.093 0.000 2.248 70 M HA 0.157 4.637 4.480 -0.000 0.000 0.345 70 M C -0.006 176.089 176.300 -0.340 0.000 1.243 70 M CA 0.040 55.139 55.300 -0.334 0.000 1.090 70 M CB 0.325 32.616 32.600 -0.515 0.000 1.683 70 M HN 0.578 nan 8.290 nan 0.000 0.450 71 D N 5.135 125.314 120.400 -0.368 0.000 2.508 71 D HA 0.022 4.662 4.640 -0.000 0.000 0.224 71 D C 0.911 177.023 176.300 -0.313 0.000 1.171 71 D CA -0.130 53.741 54.000 -0.215 0.000 1.006 71 D CB 0.295 41.063 40.800 -0.052 0.000 1.073 71 D HN 0.532 nan 8.370 nan 0.000 0.513 72 L N 3.346 124.363 121.223 -0.342 0.000 2.093 72 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 72 L C 2.198 178.928 176.870 -0.234 0.000 1.085 72 L CA 1.236 55.818 54.840 -0.431 0.000 0.755 72 L CB -0.595 41.238 42.059 -0.377 0.000 0.904 72 L HN 0.420 nan 8.230 nan 0.000 0.435 73 K N 0.206 120.549 120.400 -0.095 0.000 2.001 73 K HA -0.223 4.097 4.320 -0.000 0.000 0.214 73 K C 1.784 178.421 176.600 0.061 0.000 1.050 73 K CA 1.786 58.078 56.287 0.009 0.000 0.934 73 K CB 0.010 32.498 32.500 -0.019 0.000 0.718 73 K HN 0.432 nan 8.250 nan 0.000 0.443 74 E N -0.670 119.566 120.200 0.060 0.000 2.110 74 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 74 E C 2.174 178.881 176.600 0.178 0.000 0.988 74 E CA 1.128 57.594 56.400 0.109 0.000 0.804 74 E CB -0.315 29.452 29.700 0.112 0.000 0.745 74 E HN 0.475 nan 8.360 nan 0.000 0.458 75 Y N 0.376 120.626 120.300 -0.084 0.000 2.049 75 Y HA -0.232 4.318 4.550 -0.000 0.000 0.277 75 Y C 2.357 178.263 175.900 0.010 0.000 1.143 75 Y CA 1.203 59.238 58.100 -0.108 0.000 1.115 75 Y CB -0.417 37.868 38.460 -0.293 0.000 0.975 75 Y HN -0.023 nan 8.280 nan 0.000 0.487 76 F N -0.035 120.024 119.950 0.182 0.000 2.216 76 F HA -0.238 4.289 4.527 -0.000 0.000 0.300 76 F C 2.604 178.433 175.800 0.049 0.000 1.085 76 F CA 0.903 58.957 58.000 0.090 0.000 1.326 76 F CB -0.277 38.761 39.000 0.063 0.000 1.027 76 F HN 0.044 nan 8.300 nan 0.000 0.497 77 R N 1.439 122.076 120.500 0.228 0.000 2.115 77 R HA -0.247 4.093 4.340 -0.000 0.000 0.239 77 R C 1.704 178.060 176.300 0.093 0.000 1.133 77 R CA 2.511 58.686 56.100 0.124 0.000 0.935 77 R CB -0.720 29.632 30.300 0.086 0.000 0.853 77 R HN 0.307 nan 8.270 nan 0.000 0.433 78 E N 0.160 120.408 120.200 0.079 0.000 2.106 78 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 78 E C 2.186 178.814 176.600 0.046 0.000 0.984 78 E CA 1.317 57.741 56.400 0.041 0.000 0.806 78 E CB -0.003 29.700 29.700 0.004 0.000 0.750 78 E HN 0.210 nan 8.360 nan 0.000 0.458 79 V N 2.337 122.301 119.914 0.084 0.000 2.237 79 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 79 V C 1.732 177.870 176.094 0.072 0.000 1.046 79 V CA 2.173 64.529 62.300 0.094 0.000 1.007 79 V CB -0.512 31.424 31.823 0.190 0.000 0.638 79 V HN 0.197 nan 8.190 nan 0.000 0.445 80 D N 0.402 120.851 120.400 0.082 0.000 2.172 80 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 80 D C 2.119 178.433 176.300 0.024 0.000 0.999 80 D CA 1.781 55.801 54.000 0.033 0.000 0.856 80 D CB -0.426 40.388 40.800 0.024 0.000 0.934 80 D HN 0.480 nan 8.370 nan 0.000 0.453 81 A N 0.960 123.799 122.820 0.031 0.000 1.841 81 A HA 0.188 4.508 4.320 -0.000 0.000 0.214 81 A C 1.688 179.280 177.584 0.014 0.000 1.195 81 A CA 1.655 53.704 52.037 0.020 0.000 0.611 81 A CB -0.983 18.030 19.000 0.021 0.000 0.835 81 A HN 0.306 nan 8.150 nan 0.000 0.443 82 G N -0.864 107.945 108.800 0.016 0.000 2.525 82 G HA2 0.486 4.446 3.960 -0.000 0.000 0.287 82 G HA3 0.486 4.446 3.960 -0.000 0.000 0.287 82 G C -2.328 172.578 174.900 0.010 0.000 1.350 82 G CA -0.835 44.271 45.100 0.010 0.000 1.039 82 G HN 0.340 nan 8.290 nan 0.000 0.513 83 P HA 0.112 nan 4.420 nan 0.000 0.274 83 P C 0.589 177.895 177.300 0.011 0.000 1.256 83 P CA -0.397 62.707 63.100 0.007 0.000 0.795 83 P CB 1.321 33.024 31.700 0.005 0.000 1.038 84 E N 0.864 121.070 120.200 0.012 0.000 2.097 84 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 84 E C 1.626 178.236 176.600 0.016 0.000 1.000 84 E CA 1.357 57.767 56.400 0.016 0.000 0.804 84 E CB -0.311 29.397 29.700 0.014 0.000 0.740 84 E HN 0.452 nan 8.360 nan 0.000 0.454 85 I N 0.749 121.325 120.570 0.011 0.000 2.756 85 I HA -0.220 3.950 4.170 -0.000 0.000 0.262 85 I C 2.326 178.445 176.117 0.003 0.000 1.225 85 I CA 0.258 61.563 61.300 0.009 0.000 1.472 85 I CB -0.010 37.995 38.000 0.007 0.000 1.094 85 I HN 0.127 nan 8.210 nan 0.000 0.454 86 L N 0.419 121.642 121.223 0.001 0.000 2.131 86 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 86 L C 2.348 179.204 176.870 -0.022 0.000 1.092 86 L CA 1.905 56.738 54.840 -0.011 0.000 0.759 86 L CB -0.777 41.275 42.059 -0.011 0.000 0.903 86 L HN 0.382 nan 8.230 nan 0.000 0.435 87 Q N -0.874 118.924 119.800 -0.003 0.000 2.124 87 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 87 Q C 1.924 177.923 176.000 -0.001 0.000 0.977 87 Q CA 1.606 57.410 55.803 0.001 0.000 0.850 87 Q CB 0.009 28.774 28.738 0.046 0.000 0.901 87 Q HN 0.522 nan 8.270 nan 0.000 0.429 88 E N 0.769 120.973 120.200 0.007 0.000 2.077 88 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 88 E C 1.756 178.354 176.600 -0.003 0.000 0.989 88 E CA 1.343 57.749 56.400 0.010 0.000 0.800 88 E CB -0.179 29.529 29.700 0.013 0.000 0.746 88 E HN 0.398 nan 8.360 nan 0.000 0.452 89 K N 0.733 121.123 120.400 -0.016 0.000 2.057 89 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 89 K C 2.257 178.830 176.600 -0.044 0.000 1.050 89 K CA 0.895 57.168 56.287 -0.024 0.000 0.935 89 K CB -0.126 32.359 32.500 -0.025 0.000 0.715 89 K HN 0.023 nan 8.250 nan 0.000 0.439 90 I N 0.800 121.319 120.570 -0.084 0.000 2.252 90 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 90 I C 2.490 178.547 176.117 -0.100 0.000 1.102 90 I CA 1.190 62.391 61.300 -0.165 0.000 1.385 90 I CB -0.199 37.596 38.000 -0.342 0.000 1.064 90 I HN 0.187 nan 8.210 nan 0.000 0.414 91 R N 0.261 120.739 120.500 -0.037 0.000 2.075 91 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 91 R C 2.435 178.754 176.300 0.031 0.000 1.126 91 R CA 1.189 57.315 56.100 0.043 0.000 0.963 91 R CB -0.365 29.975 30.300 0.067 0.000 0.858 91 R HN 0.264 nan 8.270 nan 0.000 0.435 92 R N 1.381 121.884 120.500 0.006 0.000 2.083 92 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 92 R C 1.747 178.025 176.300 -0.037 0.000 1.137 92 R CA 1.893 57.982 56.100 -0.018 0.000 0.951 92 R CB 0.007 30.298 30.300 -0.016 0.000 0.851 92 R HN 0.283 nan 8.270 nan 0.000 0.434 93 E N -0.532 119.663 120.200 -0.008 0.000 2.152 93 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 93 E C 1.902 178.550 176.600 0.080 0.000 0.983 93 E CA 0.892 57.310 56.400 0.030 0.000 0.818 93 E CB -0.023 29.700 29.700 0.037 0.000 0.758 93 E HN 0.472 nan 8.360 nan 0.000 0.467 94 A N 0.904 123.763 122.820 0.064 0.000 1.877 94 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 94 A C 2.335 179.803 177.584 -0.194 0.000 1.186 94 A CA 1.595 53.659 52.037 0.044 0.000 0.620 94 A CB -0.475 18.614 19.000 0.148 0.000 0.822 94 A HN 0.113 nan 8.150 nan 0.000 0.443 95 S N -0.785 114.819 115.700 -0.161 0.000 2.382 95 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 95 S C 2.092 176.241 174.600 -0.752 0.000 1.027 95 S CA 1.382 59.308 58.200 -0.455 0.000 0.991 95 S CB -0.292 62.735 63.200 -0.288 0.000 0.823 95 S HN 0.677 nan 8.310 nan 0.000 0.469 96 Q N 0.157 119.723 119.800 -0.390 0.000 2.061 96 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 96 Q C 2.137 178.023 176.000 -0.190 0.000 0.984 96 Q CA 1.966 57.600 55.803 -0.281 0.000 0.846 96 Q CB -0.184 28.495 28.738 -0.099 0.000 0.902 96 Q HN 0.895 nan 8.270 nan 0.000 0.421 97 W N -0.408 120.767 121.300 -0.208 0.000 2.539 97 W HA 0.022 4.682 4.660 -0.000 0.000 0.281 97 W C 1.251 177.686 176.519 -0.140 0.000 1.220 97 W CA 0.280 57.526 57.345 -0.165 0.000 1.332 97 W CB -0.420 28.952 29.460 -0.146 0.000 1.095 97 W HN 0.152 nan 8.180 nan 0.000 0.571 98 Q N -0.010 119.209 119.800 -0.968 0.000 2.170 98 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 98 Q C 1.898 177.766 176.000 -0.220 0.000 0.976 98 Q CA 2.781 58.006 55.803 -0.964 0.000 0.858 98 Q CB -0.291 27.984 28.738 -0.770 0.000 0.907 98 Q HN 0.668 nan 8.270 nan 0.000 0.433 99 W N -2.793 118.378 121.300 -0.215 0.000 2.948 99 W HA 0.277 4.937 4.660 -0.000 0.000 0.171 99 W C 0.999 177.496 176.519 -0.036 0.000 0.925 99 W CA -0.307 56.982 57.345 -0.093 0.000 1.263 99 W CB -0.191 29.220 29.460 -0.082 0.000 0.657 99 W HN -0.170 nan 8.180 nan 0.000 0.809 100 K N 1.583 121.520 120.400 -0.772 0.000 2.026 100 K HA -0.040 4.280 4.320 -0.000 0.000 0.208 100 K C 2.115 178.623 176.600 -0.154 0.000 1.048 100 K CA 1.996 57.963 56.287 -0.533 0.000 0.929 100 K CB -0.141 31.922 32.500 -0.729 0.000 0.713 100 K HN 0.114 nan 8.250 nan 0.000 0.439 101 L N 0.177 121.339 121.223 -0.101 0.000 2.162 101 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 101 L C 2.291 179.258 176.870 0.162 0.000 1.086 101 L CA 0.236 55.119 54.840 0.072 0.000 0.778 101 L CB -0.151 41.970 42.059 0.103 0.000 0.928 101 L HN 0.125 nan 8.230 nan 0.000 0.446 102 L N 0.001 121.270 121.223 0.076 0.000 2.131 102 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 102 L C 2.651 179.615 176.870 0.157 0.000 1.087 102 L CA 1.500 56.383 54.840 0.073 0.000 0.767 102 L CB -0.563 41.520 42.059 0.040 0.000 0.917 102 L HN 0.093 nan 8.230 nan 0.000 0.441 103 R N -1.019 119.584 120.500 0.171 0.000 2.081 103 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 103 R C 0.729 177.111 176.300 0.137 0.000 1.131 103 R CA 1.236 57.440 56.100 0.174 0.000 0.960 103 R CB 0.004 30.434 30.300 0.217 0.000 0.856 103 R HN 0.227 nan 8.270 nan 0.000 0.436 104 M N 0.727 120.370 119.600 0.071 0.000 2.972 104 M HA 0.109 4.589 4.480 -0.000 0.000 0.323 104 M C -1.069 175.261 176.300 0.050 0.000 1.213 104 M CA -0.582 54.616 55.300 -0.170 0.000 0.935 104 M CB -0.064 32.323 32.600 -0.355 0.000 1.289 104 M HN 0.053 nan 8.290 nan 0.000 0.525 105 Y N 0.231 120.609 120.300 0.129 0.000 2.397 105 Y HA 0.221 4.771 4.550 -0.000 0.000 0.335 105 Y C 1.474 177.539 175.900 0.275 0.000 1.213 105 Y CA 0.169 58.365 58.100 0.158 0.000 1.391 105 Y CB 1.176 39.710 38.460 0.124 0.000 1.293 105 Y HN 0.500 nan 8.280 nan 0.000 0.557 106 A N 5.189 127.854 122.820 -0.258 0.000 2.019 106 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 106 A C 0.575 178.072 177.584 -0.145 0.000 1.164 106 A CA 1.100 53.043 52.037 -0.157 0.000 0.644 106 A CB -0.292 18.564 19.000 -0.240 0.000 0.805 106 A HN 0.700 nan 8.150 nan 0.000 0.449 107 K N 0.089 120.390 120.400 -0.165 0.000 2.166 107 K HA 0.423 4.743 4.320 -0.000 0.000 0.245 107 K C -2.883 173.846 176.600 0.215 0.000 0.967 107 K CA -2.487 53.832 56.287 0.055 0.000 0.863 107 K CB 1.088 33.649 32.500 0.101 0.000 1.107 107 K HN 0.009 nan 8.250 nan 0.000 0.436 108 P HA -0.008 nan 4.420 nan 0.000 0.271 108 P C -0.788 176.586 177.300 0.123 0.000 1.218 108 P CA -0.116 63.050 63.100 0.109 0.000 0.780 108 P CB 0.675 32.403 31.700 0.047 0.000 0.901 109 T N 0.149 114.765 114.554 0.105 0.000 2.893 109 T HA 0.758 5.108 4.350 -0.000 0.000 0.293 109 T C -0.338 174.385 174.700 0.039 0.000 1.027 109 T CA -0.757 61.383 62.100 0.066 0.000 0.988 109 T CB 0.905 69.814 68.868 0.067 0.000 1.043 109 T HN 0.228 nan 8.240 nan 0.000 0.461 110 I N 1.772 122.351 120.570 0.014 0.000 2.499 110 I HA 0.602 4.772 4.170 -0.000 0.000 0.288 110 I C 0.148 176.295 176.117 0.050 0.000 1.048 110 I CA -1.393 59.914 61.300 0.012 0.000 1.062 110 I CB 2.022 40.011 38.000 -0.019 0.000 1.238 110 I HN 0.947 nan 8.210 nan 0.000 0.426 111 A N 7.342 130.198 122.820 0.060 0.000 2.320 111 A HA 0.615 4.934 4.320 -0.000 0.000 0.287 111 A C -0.313 177.279 177.584 0.013 0.000 1.181 111 A CA -0.301 51.804 52.037 0.114 0.000 0.831 111 A CB 0.601 19.602 19.000 0.001 0.000 1.102 111 A HN 0.826 nan 8.150 nan 0.000 0.513 112 M N 4.732 124.410 119.600 0.131 0.000 2.027 112 M HA 0.380 4.860 4.480 -0.000 0.000 0.329 112 M C -1.572 174.741 176.300 0.021 0.000 0.971 112 M CA -0.403 54.942 55.300 0.075 0.000 0.933 112 M CB 0.535 33.241 32.600 0.177 0.000 1.392 112 M HN 0.330 nan 8.290 nan 0.000 0.394 113 V N 6.492 126.244 119.914 -0.271 0.000 2.322 113 V HA 0.129 4.249 4.120 -0.000 0.000 0.258 113 V C 1.076 177.059 176.094 -0.185 0.000 1.074 113 V CA -0.420 61.541 62.300 -0.565 0.000 0.909 113 V CB 0.006 31.385 31.823 -0.740 0.000 1.090 113 V HN 0.884 nan 8.190 nan 0.000 0.486 114 N N 3.744 122.455 118.700 0.017 0.000 2.424 114 N HA 0.119 4.859 4.740 -0.000 0.000 0.178 114 N C 0.633 176.107 175.510 -0.060 0.000 1.060 114 N CA 0.923 53.983 53.050 0.016 0.000 0.901 114 N CB 1.412 39.958 38.487 0.098 0.000 0.979 114 N HN 0.627 nan 8.380 nan 0.000 0.451 115 G N -0.409 108.340 108.800 -0.086 0.000 2.562 115 G HA2 0.283 4.243 3.960 -0.000 0.000 0.190 115 G HA3 0.283 4.243 3.960 -0.000 0.000 0.190 115 G C -1.797 172.970 174.900 -0.222 0.000 1.196 115 G CA -1.007 43.953 45.100 -0.233 0.000 0.986 115 G HN 0.156 nan 8.290 nan 0.000 0.512 116 W N -0.124 121.178 121.300 0.003 0.000 2.409 116 W HA 0.410 5.070 4.660 -0.000 0.000 0.338 116 W C 0.516 177.107 176.519 0.120 0.000 1.273 116 W CA 0.230 57.636 57.345 0.102 0.000 1.299 116 W CB 0.363 29.918 29.460 0.159 0.000 1.192 116 W HN 0.427 nan 8.180 nan 0.000 0.565 117 C N 6.746 126.171 119.300 0.208 0.000 2.547 117 C HA 0.595 5.055 4.460 -0.000 0.000 0.327 117 C C -1.046 174.102 174.990 0.264 0.000 1.076 117 C CA -1.233 57.892 59.018 0.179 0.000 1.390 117 C CB -1.518 25.992 27.740 -0.382 0.000 1.918 117 C HN 0.474 nan 8.230 nan 0.000 0.438 118 F N 3.964 124.120 119.950 0.345 0.000 2.522 118 F HA 0.774 5.300 4.527 -0.000 0.000 0.324 118 F C 1.169 177.162 175.800 0.321 0.000 1.077 118 F CA 1.120 59.319 58.000 0.333 0.000 0.944 118 F CB 1.850 40.964 39.000 0.190 0.000 1.175 118 F HN 0.991 nan 8.300 nan 0.000 0.468 119 G N 1.772 110.736 108.800 0.274 0.000 2.622 119 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.307 119 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.307 119 G C 1.385 176.405 174.900 0.200 0.000 1.226 119 G CA 0.395 45.574 45.100 0.132 0.000 0.997 119 G HN 1.369 nan 8.290 nan 0.000 0.551 120 G N 0.664 109.559 108.800 0.158 0.000 2.532 120 G HA2 0.121 4.081 3.960 -0.000 0.000 0.222 120 G HA3 0.121 4.081 3.960 -0.000 0.000 0.222 120 G C 1.880 176.918 174.900 0.230 0.000 1.102 120 G CA 2.007 47.192 45.100 0.142 0.000 0.742 120 G HN 1.853 nan 8.290 nan 0.000 0.577 121 G N 0.297 109.309 108.800 0.353 0.000 2.462 121 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 121 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 121 G C 1.457 176.677 174.900 0.533 0.000 1.121 121 G CA 0.638 46.017 45.100 0.465 0.000 0.758 121 G HN 0.355 nan 8.290 nan 0.000 0.559 122 F N 1.882 121.965 119.950 0.222 0.000 2.269 122 F HA -0.048 4.479 4.527 -0.000 0.000 0.301 122 F C 2.950 178.822 175.800 0.120 0.000 1.082 122 F CA 1.099 59.198 58.000 0.164 0.000 1.360 122 F CB -0.348 38.713 39.000 0.102 0.000 1.041 122 F HN 0.092 nan 8.300 nan 0.000 0.512 123 S N 0.878 116.732 115.700 0.257 0.000 2.343 123 S HA -0.123 4.347 4.470 -0.000 0.000 0.219 123 S C -0.240 174.436 174.600 0.127 0.000 1.033 123 S CA 1.621 59.900 58.200 0.130 0.000 1.014 123 S CB -1.561 61.697 63.200 0.098 0.000 0.915 123 S HN 0.251 nan 8.310 nan 0.000 0.435 124 P HA -0.038 nan 4.420 nan 0.000 0.220 124 P C 1.621 179.095 177.300 0.290 0.000 1.148 124 P CA 0.723 63.893 63.100 0.117 0.000 0.803 124 P CB -0.103 31.602 31.700 0.008 0.000 0.782 125 L N 0.222 121.661 121.223 0.360 0.000 2.012 125 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 125 L C 2.240 179.137 176.870 0.045 0.000 1.073 125 L CA 1.978 56.909 54.840 0.151 0.000 0.748 125 L CB -1.184 40.791 42.059 -0.140 0.000 0.891 125 L HN -0.213 nan 8.230 nan 0.000 0.431 126 V N -0.405 119.547 119.914 0.063 0.000 2.878 126 V HA 0.015 4.135 4.120 -0.000 0.000 0.250 126 V C 2.660 178.801 176.094 0.079 0.000 1.075 126 V CA 0.958 63.286 62.300 0.046 0.000 1.096 126 V CB -0.650 31.201 31.823 0.046 0.000 0.724 126 V HN 0.563 nan 8.190 nan 0.000 0.467 127 A N -1.021 121.866 122.820 0.111 0.000 1.933 127 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 127 A C 1.453 179.114 177.584 0.128 0.000 1.175 127 A CA 0.985 53.104 52.037 0.136 0.000 0.628 127 A CB -0.788 18.314 19.000 0.169 0.000 0.814 127 A HN 0.537 nan 8.150 nan 0.000 0.444 128 C N 1.302 120.677 119.300 0.124 0.000 2.611 128 C HA 0.063 4.523 4.460 -0.000 0.000 0.416 128 C C 1.457 176.500 174.990 0.088 0.000 1.366 128 C CA -0.194 58.889 59.018 0.109 0.000 1.761 128 C CB -0.407 27.403 27.740 0.117 0.000 2.619 128 C HN 0.601 nan 8.230 nan 0.000 0.606 129 D N 1.195 121.650 120.400 0.091 0.000 2.084 129 D HA -0.023 4.617 4.640 -0.000 0.000 0.194 129 D C 0.522 176.844 176.300 0.036 0.000 0.990 129 D CA 1.450 55.499 54.000 0.082 0.000 0.826 129 D CB 0.095 40.946 40.800 0.086 0.000 0.971 129 D HN 0.504 nan 8.370 nan 0.000 0.453 130 L N -0.788 120.446 121.223 0.017 0.000 2.301 130 L HA 0.694 5.034 4.340 -0.000 0.000 0.264 130 L C -0.643 176.212 176.870 -0.026 0.000 1.016 130 L CA -1.027 53.804 54.840 -0.015 0.000 0.821 130 L CB 2.308 44.353 42.059 -0.022 0.000 1.346 130 L HN -0.155 nan 8.230 nan 0.000 0.429 131 A N 1.916 124.704 122.820 -0.054 0.000 2.488 131 A HA 0.835 5.155 4.320 -0.000 0.000 0.298 131 A C -1.446 176.088 177.584 -0.083 0.000 1.044 131 A CA -0.374 51.612 52.037 -0.085 0.000 0.693 131 A CB 1.624 20.539 19.000 -0.142 0.000 1.272 131 A HN 0.418 nan 8.150 nan 0.000 0.402 132 I N 1.562 122.085 120.570 -0.078 0.000 2.498 132 I HA 0.511 4.681 4.170 -0.000 0.000 0.290 132 I C 0.077 176.151 176.117 -0.071 0.000 1.032 132 I CA -0.461 60.803 61.300 -0.059 0.000 1.073 132 I CB 0.947 38.931 38.000 -0.026 0.000 1.251 132 I HN 0.978 nan 8.210 nan 0.000 0.426 133 C N 3.046 122.315 119.300 -0.051 0.000 2.719 133 C HA 0.963 5.423 4.460 -0.000 0.000 0.327 133 C C 0.430 175.405 174.990 -0.024 0.000 1.238 133 C CA -0.717 58.277 59.018 -0.040 0.000 1.727 133 C CB 1.303 29.093 27.740 0.084 0.000 2.256 133 C HN 0.912 nan 8.230 nan 0.000 0.489 134 A N 1.333 124.127 122.820 -0.043 0.000 2.354 134 A HA 0.429 4.749 4.320 -0.000 0.000 0.269 134 A C 0.942 178.511 177.584 -0.026 0.000 1.109 134 A CA -0.032 51.981 52.037 -0.040 0.000 0.800 134 A CB 0.169 19.130 19.000 -0.065 0.000 1.045 134 A HN 0.948 nan 8.150 nan 0.000 0.489 135 D N 1.405 121.793 120.400 -0.020 0.000 2.172 135 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 135 D C 1.342 177.622 176.300 -0.034 0.000 0.999 135 D CA 2.110 56.103 54.000 -0.012 0.000 0.856 135 D CB -0.075 40.717 40.800 -0.013 0.000 0.934 135 D HN 0.776 nan 8.370 nan 0.000 0.453 136 E N 0.460 120.617 120.200 -0.072 0.000 2.409 136 E HA 0.100 4.450 4.350 -0.000 0.000 0.198 136 E C 0.607 177.068 176.600 -0.232 0.000 1.024 136 E CA 0.329 56.652 56.400 -0.129 0.000 0.861 136 E CB -0.063 29.562 29.700 -0.125 0.000 0.788 136 E HN 0.227 nan 8.360 nan 0.000 0.521 137 A N 0.722 123.407 122.820 -0.226 0.000 2.445 137 A HA 0.301 4.621 4.320 -0.000 0.000 0.242 137 A C 0.203 177.537 177.584 -0.417 0.000 1.075 137 A CA 0.045 51.840 52.037 -0.402 0.000 0.777 137 A CB 0.456 19.201 19.000 -0.424 0.000 1.013 137 A HN 0.031 nan 8.150 nan 0.000 0.493 138 T N 2.095 116.299 114.554 -0.584 0.000 2.824 138 T HA 0.606 4.956 4.350 -0.000 0.000 0.282 138 T C -0.946 173.415 174.700 -0.564 0.000 0.993 138 T CA 0.108 61.988 62.100 -0.366 0.000 0.967 138 T CB 0.378 69.131 68.868 -0.191 0.000 0.960 138 T HN 0.361 nan 8.240 nan 0.000 0.441 139 F N 1.063 120.567 119.950 -0.743 0.000 2.538 139 F HA 0.816 5.343 4.527 -0.000 0.000 0.325 139 F C 0.855 175.872 175.800 -1.306 0.000 1.066 139 F CA -0.525 56.823 58.000 -1.087 0.000 0.946 139 F CB 2.378 40.498 39.000 -1.467 0.000 1.199 139 F HN 0.766 nan 8.300 nan 0.000 0.473 140 G N 1.235 109.390 108.800 -1.075 0.000 2.667 140 G HA2 0.512 4.472 3.960 -0.000 0.000 0.294 140 G HA3 0.512 4.472 3.960 -0.000 0.000 0.294 140 G C -2.058 172.628 174.900 -0.357 0.000 1.467 140 G CA -0.883 43.858 45.100 -0.599 0.000 0.852 140 G HN 0.570 nan 8.290 nan 0.000 0.521 141 L N 2.542 123.652 121.223 -0.188 0.000 2.494 141 L HA 0.217 4.557 4.340 -0.000 0.000 0.251 141 L C 1.702 178.523 176.870 -0.081 0.000 1.119 141 L CA -0.519 54.192 54.840 -0.216 0.000 1.026 141 L CB 1.058 42.947 42.059 -0.284 0.000 1.370 141 L HN 0.679 nan 8.230 nan 0.000 0.426 142 S N -1.305 114.404 115.700 0.015 0.000 2.507 142 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 142 S C 1.422 175.834 174.600 -0.314 0.000 0.988 142 S CA 0.355 58.476 58.200 -0.133 0.000 0.944 142 S CB -0.005 63.186 63.200 -0.015 0.000 0.762 142 S HN 0.572 nan 8.310 nan 0.000 0.526 143 E N 1.500 121.632 120.200 -0.114 0.000 2.113 143 E HA -0.206 4.144 4.350 -0.000 0.000 0.210 143 E C 1.743 178.304 176.600 -0.065 0.000 1.040 143 E CA 1.639 58.020 56.400 -0.032 0.000 0.847 143 E CB -0.539 29.157 29.700 -0.008 0.000 0.755 143 E HN 0.601 nan 8.360 nan 0.000 0.459 144 I N 1.054 121.558 120.570 -0.110 0.000 2.286 144 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 144 I C 1.202 177.256 176.117 -0.104 0.000 1.115 144 I CA 1.383 62.633 61.300 -0.083 0.000 1.392 144 I CB -0.110 37.833 38.000 -0.094 0.000 1.065 144 I HN 0.075 nan 8.210 nan 0.000 0.418 145 N N -0.409 118.130 118.700 -0.268 0.000 2.512 145 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 145 N C 0.851 176.304 175.510 -0.095 0.000 1.073 145 N CA 1.050 53.895 53.050 -0.342 0.000 0.911 145 N CB -0.337 37.743 38.487 -0.678 0.000 0.964 145 N HN 0.587 nan 8.380 nan 0.000 0.447 146 W N 0.151 121.465 121.300 0.024 0.000 3.239 146 W HA 0.304 4.964 4.660 -0.000 0.000 0.368 146 W C 0.906 177.446 176.519 0.036 0.000 1.154 146 W CA -0.488 56.873 57.345 0.027 0.000 1.860 146 W CB 0.447 29.924 29.460 0.027 0.000 1.094 146 W HN -0.002 nan 8.180 nan 0.000 0.643 147 G N 2.414 111.353 108.800 0.232 0.000 2.198 147 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 147 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 147 G C -0.280 174.700 174.900 0.133 0.000 1.025 147 G CA 0.512 45.700 45.100 0.147 0.000 0.769 147 G HN 0.437 nan 8.290 nan 0.000 0.507 148 I N -3.219 117.431 120.570 0.135 0.000 2.769 148 I HA 0.820 4.990 4.170 -0.000 0.000 0.298 148 I C -2.456 173.699 176.117 0.062 0.000 1.128 148 I CA -3.252 58.114 61.300 0.110 0.000 1.031 148 I CB 2.460 40.550 38.000 0.151 0.000 1.235 148 I HN -0.089 nan 8.210 nan 0.000 0.423 149 P HA 0.393 nan 4.420 nan 0.000 0.276 149 P C -2.708 174.598 177.300 0.010 0.000 1.261 149 P CA -1.843 61.265 63.100 0.012 0.000 0.800 149 P CB -0.438 31.267 31.700 0.009 0.000 1.066 150 P HA 0.127 nan 4.420 nan 0.000 0.263 150 P C 0.415 177.713 177.300 -0.003 0.000 1.195 150 P CA 0.708 63.792 63.100 -0.026 0.000 0.762 150 P CB -0.094 31.568 31.700 -0.064 0.000 0.799 151 G N 2.440 111.248 108.800 0.014 0.000 2.511 151 G HA2 0.305 4.265 3.960 -0.000 0.000 0.316 151 G HA3 0.305 4.265 3.960 -0.000 0.000 0.316 151 G C 0.149 175.070 174.900 0.036 0.000 1.210 151 G CA -0.311 44.810 45.100 0.035 0.000 0.969 151 G HN 0.661 nan 8.290 nan 0.000 0.492 152 N N -2.116 116.622 118.700 0.064 0.000 1.175 152 N HA -0.224 4.516 4.740 -0.000 0.000 0.114 152 N C 0.625 176.130 175.510 -0.009 0.000 0.804 152 N CA 1.032 54.132 53.050 0.085 0.000 0.858 152 N CB -0.740 37.825 38.487 0.130 0.000 1.032 152 N HN 0.263 nan 8.380 nan 0.000 0.617 153 L N 1.785 122.962 121.223 -0.078 0.000 2.653 153 L HA 0.137 4.477 4.340 -0.000 0.000 0.231 153 L C 1.983 178.769 176.870 -0.141 0.000 1.153 153 L CA 0.284 54.969 54.840 -0.259 0.000 0.933 153 L CB -0.576 41.059 42.059 -0.707 0.000 1.175 153 L HN 0.357 nan 8.230 nan 0.000 0.473 154 V N -0.252 119.634 119.914 -0.047 0.000 2.324 154 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 154 V C 2.491 178.567 176.094 -0.029 0.000 1.060 154 V CA 2.071 64.370 62.300 -0.001 0.000 1.042 154 V CB -0.339 31.469 31.823 -0.025 0.000 0.650 154 V HN 0.467 nan 8.190 nan 0.000 0.450 155 S N -0.894 114.770 115.700 -0.060 0.000 2.402 155 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 155 S C 2.011 176.577 174.600 -0.055 0.000 1.021 155 S CA 1.537 59.701 58.200 -0.060 0.000 0.974 155 S CB -0.248 62.915 63.200 -0.062 0.000 0.800 155 S HN 0.502 nan 8.310 nan 0.000 0.484 156 K N 2.336 122.684 120.400 -0.087 0.000 2.097 156 K HA 0.164 4.484 4.320 -0.000 0.000 0.205 156 K C 1.955 178.515 176.600 -0.067 0.000 1.050 156 K CA 1.243 57.469 56.287 -0.102 0.000 0.938 156 K CB -0.732 31.657 32.500 -0.185 0.000 0.718 156 K HN 0.205 nan 8.250 nan 0.000 0.442 157 A N 0.683 123.477 122.820 -0.044 0.000 1.883 157 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 157 A C 2.135 179.760 177.584 0.069 0.000 1.186 157 A CA 1.949 54.002 52.037 0.027 0.000 0.624 157 A CB -0.494 18.570 19.000 0.106 0.000 0.822 157 A HN 0.292 nan 8.150 nan 0.000 0.444 158 M N -0.632 119.019 119.600 0.085 0.000 2.132 158 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 158 M C 2.564 178.883 176.300 0.032 0.000 1.065 158 M CA 1.536 56.888 55.300 0.087 0.000 1.122 158 M CB -1.522 31.111 32.600 0.054 0.000 1.365 158 M HN 0.493 nan 8.290 nan 0.000 0.411 159 A N 0.298 123.121 122.820 0.006 0.000 1.940 159 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 159 A C 1.846 179.435 177.584 0.009 0.000 1.176 159 A CA 2.093 54.131 52.037 0.001 0.000 0.631 159 A CB -0.762 18.229 19.000 -0.014 0.000 0.814 159 A HN 0.399 nan 8.150 nan 0.000 0.446 160 D N -1.270 119.132 120.400 0.004 0.000 2.269 160 D HA -0.051 4.589 4.640 -0.000 0.000 0.208 160 D C 1.944 178.261 176.300 0.029 0.000 0.963 160 D CA 1.843 55.849 54.000 0.011 0.000 0.864 160 D CB 0.015 40.819 40.800 0.007 0.000 0.936 160 D HN 0.662 nan 8.370 nan 0.000 0.505 161 T N -3.807 110.760 114.554 0.023 0.000 2.954 161 T HA 0.278 4.628 4.350 -0.000 0.000 0.252 161 T C 0.526 175.222 174.700 -0.006 0.000 0.983 161 T CA -0.285 61.822 62.100 0.013 0.000 0.941 161 T CB 0.627 69.494 68.868 -0.002 0.000 1.141 161 T HN -0.192 nan 8.240 nan 0.000 0.500 162 V N 1.530 121.443 119.914 -0.000 0.000 2.823 162 V HA 0.780 4.900 4.120 -0.000 0.000 0.312 162 V C 0.966 177.063 176.094 0.004 0.000 1.072 162 V CA -1.014 61.275 62.300 -0.018 0.000 0.937 162 V CB 1.544 33.352 31.823 -0.025 0.000 1.013 162 V HN 0.545 nan 8.190 nan 0.000 0.430 163 G N 0.253 109.055 108.800 0.002 0.000 2.559 163 G HA2 0.050 4.010 3.960 -0.000 0.000 0.235 163 G HA3 0.050 4.010 3.960 -0.000 0.000 0.235 163 G C 0.683 175.620 174.900 0.062 0.000 1.266 163 G CA 0.628 45.747 45.100 0.033 0.000 0.847 163 G HN 1.053 nan 8.290 nan 0.000 0.583 164 H N 0.936 119.999 119.070 -0.012 0.000 2.289 164 H HA -0.116 4.440 4.556 -0.000 0.000 0.296 164 H C 2.645 177.970 175.328 -0.006 0.000 1.091 164 H CA 2.216 58.259 56.048 -0.008 0.000 1.274 164 H CB 0.254 30.009 29.762 -0.011 0.000 1.364 164 H HN 0.380 nan 8.280 nan 0.000 0.490 165 R N 0.317 120.885 120.500 0.113 0.000 2.075 165 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 165 R C 2.493 178.779 176.300 -0.023 0.000 1.126 165 R CA 1.604 57.724 56.100 0.033 0.000 0.963 165 R CB -0.588 29.734 30.300 0.036 0.000 0.858 165 R HN 0.619 nan 8.270 nan 0.000 0.435 166 Q N 0.037 119.824 119.800 -0.021 0.000 2.050 166 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 166 Q C 2.238 178.286 176.000 0.080 0.000 0.980 166 Q CA 1.733 57.534 55.803 -0.005 0.000 0.840 166 Q CB -0.046 28.692 28.738 -0.000 0.000 0.898 166 Q HN 0.226 nan 8.270 nan 0.000 0.424 167 S N 1.022 116.740 115.700 0.030 0.000 2.359 167 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 167 S C 1.950 176.545 174.600 -0.008 0.000 1.035 167 S CA 1.014 59.231 58.200 0.028 0.000 1.018 167 S CB -0.282 62.897 63.200 -0.034 0.000 0.876 167 S HN 0.265 nan 8.310 nan 0.000 0.448 168 L N -0.307 120.860 121.223 -0.094 0.000 2.046 168 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 168 L C 2.310 179.141 176.870 -0.065 0.000 1.077 168 L CA 1.551 56.323 54.840 -0.114 0.000 0.747 168 L CB -0.500 41.453 42.059 -0.177 0.000 0.896 168 L HN 0.362 nan 8.230 nan 0.000 0.432 169 Y N -0.579 119.603 120.300 -0.197 0.000 2.128 169 Y HA -0.350 4.200 4.550 -0.000 0.000 0.284 169 Y C 2.341 178.052 175.900 -0.315 0.000 1.154 169 Y CA 1.877 59.799 58.100 -0.297 0.000 1.149 169 Y CB -0.274 37.919 38.460 -0.445 0.000 0.976 169 Y HN 0.062 nan 8.280 nan 0.000 0.505 170 Y N -0.569 119.754 120.300 0.037 0.000 2.337 170 Y HA -0.111 4.439 4.550 -0.000 0.000 0.293 170 Y C 2.305 178.147 175.900 -0.097 0.000 1.123 170 Y CA 1.245 59.335 58.100 -0.016 0.000 1.201 170 Y CB -0.415 38.096 38.460 0.086 0.000 1.011 170 Y HN 0.119 nan 8.280 nan 0.000 0.545 171 I N -0.781 119.801 120.570 0.020 0.000 2.252 171 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 171 I C 2.116 178.175 176.117 -0.098 0.000 1.102 171 I CA 1.534 62.801 61.300 -0.055 0.000 1.385 171 I CB -0.276 37.683 38.000 -0.068 0.000 1.064 171 I HN 0.220 nan 8.210 nan 0.000 0.414 172 M N -0.280 119.238 119.600 -0.137 0.000 2.288 172 M HA -0.112 4.368 4.480 -0.000 0.000 0.266 172 M C 2.289 178.473 176.300 -0.193 0.000 1.072 172 M CA 1.941 57.150 55.300 -0.151 0.000 1.132 172 M CB -0.382 32.127 32.600 -0.150 0.000 1.386 172 M HN 0.377 nan 8.290 nan 0.000 0.432 173 T N -3.572 110.806 114.554 -0.293 0.000 3.051 173 T HA 0.252 4.602 4.350 -0.000 0.000 0.255 173 T C 1.563 176.152 174.700 -0.185 0.000 1.085 173 T CA 0.699 62.614 62.100 -0.309 0.000 1.109 173 T CB -0.022 68.495 68.868 -0.585 0.000 0.921 173 T HN 0.549 nan 8.240 nan 0.000 0.488 174 G N 1.800 110.529 108.800 -0.118 0.000 2.168 174 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 174 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 174 G C -0.040 174.885 174.900 0.041 0.000 0.997 174 G CA 0.374 45.441 45.100 -0.054 0.000 0.708 174 G HN 0.690 nan 8.290 nan 0.000 0.520 175 K N 1.143 121.612 120.400 0.115 0.000 2.237 175 K HA 0.470 4.790 4.320 -0.000 0.000 0.270 175 K C 1.233 178.070 176.600 0.395 0.000 1.015 175 K CA 0.392 56.819 56.287 0.233 0.000 0.949 175 K CB 0.598 33.240 32.500 0.237 0.000 0.976 175 K HN 0.361 nan 8.250 nan 0.000 0.472 176 T N -0.462 114.279 114.554 0.311 0.000 2.874 176 T HA 0.550 4.900 4.350 -0.000 0.000 0.281 176 T C -0.224 174.660 174.700 0.307 0.000 0.994 176 T CA -0.726 61.504 62.100 0.217 0.000 1.015 176 T CB 0.233 69.237 68.868 0.226 0.000 1.028 176 T HN 0.455 nan 8.240 nan 0.000 0.523 177 F N -1.843 118.130 119.950 0.039 0.000 2.631 177 F HA 0.818 5.345 4.527 -0.000 0.000 0.308 177 F C 0.032 175.885 175.800 0.088 0.000 1.097 177 F CA -1.451 56.555 58.000 0.009 0.000 0.952 177 F CB 0.870 39.734 39.000 -0.228 0.000 1.307 177 F HN 0.903 nan 8.300 nan 0.000 0.450 178 G N 0.062 108.988 108.800 0.210 0.000 2.535 178 G HA2 0.428 4.388 3.960 -0.000 0.000 0.303 178 G HA3 0.428 4.388 3.960 -0.000 0.000 0.303 178 G C 0.718 175.749 174.900 0.218 0.000 1.237 178 G CA -0.555 44.636 45.100 0.151 0.000 0.986 178 G HN 1.162 nan 8.290 nan 0.000 0.494 179 G N -0.934 107.978 108.800 0.186 0.000 2.440 179 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 179 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 179 G C 1.628 176.552 174.900 0.040 0.000 1.154 179 G CA 0.992 46.191 45.100 0.166 0.000 0.767 179 G HN 0.459 nan 8.290 nan 0.000 0.552 180 Q N 0.138 119.959 119.800 0.034 0.000 2.084 180 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 180 Q C 2.486 178.480 176.000 -0.011 0.000 0.978 180 Q CA 1.495 57.301 55.803 0.004 0.000 0.844 180 Q CB -0.274 28.469 28.738 0.008 0.000 0.898 180 Q HN 0.481 nan 8.270 nan 0.000 0.426 181 K N 0.643 121.058 120.400 0.024 0.000 2.057 181 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 181 K C 1.959 178.495 176.600 -0.106 0.000 1.050 181 K CA 1.215 57.496 56.287 -0.011 0.000 0.935 181 K CB -0.330 32.212 32.500 0.072 0.000 0.715 181 K HN 0.152 nan 8.250 nan 0.000 0.439 182 A N 0.640 123.419 122.820 -0.068 0.000 1.917 182 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 182 A C 2.349 179.787 177.584 -0.244 0.000 1.182 182 A CA 2.215 54.083 52.037 -0.281 0.000 0.633 182 A CB -1.088 17.464 19.000 -0.747 0.000 0.819 182 A HN 0.447 nan 8.150 nan 0.000 0.448 183 A N -0.691 122.032 122.820 -0.161 0.000 1.898 183 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 183 A C 2.082 179.602 177.584 -0.106 0.000 1.181 183 A CA 1.660 53.623 52.037 -0.123 0.000 0.620 183 A CB -0.508 18.443 19.000 -0.081 0.000 0.819 183 A HN 0.598 nan 8.150 nan 0.000 0.442 184 E N 0.063 120.205 120.200 -0.095 0.000 2.085 184 E HA -0.207 4.142 4.350 -0.000 0.000 0.194 184 E C 1.839 178.378 176.600 -0.101 0.000 0.994 184 E CA 1.626 57.976 56.400 -0.084 0.000 0.801 184 E CB -0.230 29.428 29.700 -0.070 0.000 0.743 184 E HN 0.687 nan 8.360 nan 0.000 0.453 185 M N -1.190 118.323 119.600 -0.144 0.000 2.558 185 M HA 0.082 4.562 4.480 -0.000 0.000 0.255 185 M C 1.384 177.610 176.300 -0.123 0.000 1.113 185 M CA 0.916 56.126 55.300 -0.150 0.000 1.097 185 M CB 0.539 32.995 32.600 -0.240 0.000 1.426 185 M HN 0.326 nan 8.290 nan 0.000 0.488 186 G N 0.899 109.626 108.800 -0.122 0.000 2.157 186 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.239 186 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.239 186 G C 0.542 175.377 174.900 -0.109 0.000 0.982 186 G CA 0.236 45.279 45.100 -0.095 0.000 0.650 186 G HN 0.413 nan 8.290 nan 0.000 0.527 187 L N 0.595 121.720 121.223 -0.164 0.000 2.141 187 L HA 0.461 4.801 4.340 -0.000 0.000 0.209 187 L C 1.538 178.289 176.870 -0.198 0.000 1.094 187 L CA 2.282 57.012 54.840 -0.184 0.000 0.763 187 L CB 0.032 41.926 42.059 -0.275 0.000 0.908 187 L HN 0.943 nan 8.230 nan 0.000 0.437 188 V N -4.401 115.390 119.914 -0.205 0.000 3.126 188 V HA 0.484 4.604 4.120 -0.000 0.000 0.314 188 V C 0.702 176.726 176.094 -0.117 0.000 1.138 188 V CA -0.565 61.636 62.300 -0.164 0.000 1.034 188 V CB 1.425 33.139 31.823 -0.181 0.000 1.075 188 V HN 0.128 nan 8.190 nan 0.000 0.442 189 N N 0.461 119.105 118.700 -0.093 0.000 2.216 189 N HA 0.093 4.833 4.740 -0.000 0.000 0.183 189 N C 0.323 175.793 175.510 -0.067 0.000 1.017 189 N CA 1.485 54.490 53.050 -0.074 0.000 0.861 189 N CB 0.155 38.604 38.487 -0.063 0.000 0.986 189 N HN 0.907 nan 8.380 nan 0.000 0.428 190 E N -1.021 119.140 120.200 -0.065 0.000 2.375 190 E HA 0.341 4.691 4.350 -0.000 0.000 0.280 190 E C -1.809 174.763 176.600 -0.047 0.000 0.972 190 E CA -0.523 55.847 56.400 -0.051 0.000 0.782 190 E CB 1.497 31.173 29.700 -0.039 0.000 1.229 190 E HN -0.087 nan 8.360 nan 0.000 0.439 191 S N 2.205 117.884 115.700 -0.036 0.000 2.502 191 S HA 0.721 5.191 4.470 -0.000 0.000 0.304 191 S C -0.979 173.611 174.600 -0.017 0.000 1.097 191 S CA -0.356 57.831 58.200 -0.022 0.000 1.045 191 S CB 1.071 64.262 63.200 -0.015 0.000 1.019 191 S HN 0.561 nan 8.310 nan 0.000 0.481 192 V N 2.183 122.089 119.914 -0.014 0.000 3.160 192 V HA 0.794 4.914 4.120 -0.000 0.000 0.310 192 V C -3.036 173.051 176.094 -0.012 0.000 1.181 192 V CA -2.929 59.364 62.300 -0.011 0.000 1.047 192 V CB 1.022 32.840 31.823 -0.008 0.000 1.068 192 V HN 0.617 nan 8.190 nan 0.000 0.441 193 P HA 0.087 nan 4.420 nan 0.000 0.265 193 P C 0.720 178.011 177.300 -0.014 0.000 1.187 193 P CA 0.041 63.133 63.100 -0.014 0.000 0.766 193 P CB 0.462 32.156 31.700 -0.010 0.000 0.820 194 L N 4.482 125.692 121.223 -0.021 0.000 2.129 194 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 194 L C 2.057 178.922 176.870 -0.008 0.000 1.087 194 L CA 2.335 57.164 54.840 -0.019 0.000 0.757 194 L CB -1.465 40.577 42.059 -0.030 0.000 0.896 194 L HN 0.430 nan 8.230 nan 0.000 0.434 195 A N -1.423 121.392 122.820 -0.008 0.000 2.019 195 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 195 A C 2.152 179.736 177.584 0.000 0.000 1.164 195 A CA 1.884 53.918 52.037 -0.004 0.000 0.644 195 A CB -0.413 18.584 19.000 -0.005 0.000 0.805 195 A HN 0.686 nan 8.150 nan 0.000 0.449 196 Q N -1.589 118.212 119.800 0.002 0.000 2.319 196 Q HA 0.220 4.560 4.340 -0.000 0.000 0.209 196 Q C 1.651 177.660 176.000 0.014 0.000 0.884 196 Q CA -0.088 55.719 55.803 0.007 0.000 0.938 196 Q CB 0.173 28.913 28.738 0.003 0.000 1.098 196 Q HN 0.538 nan 8.270 nan 0.000 0.517 197 L N 1.116 122.348 121.223 0.015 0.000 2.012 197 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 197 L C 2.235 179.138 176.870 0.054 0.000 1.073 197 L CA 1.955 56.811 54.840 0.026 0.000 0.748 197 L CB -0.300 41.772 42.059 0.020 0.000 0.891 197 L HN 0.082 nan 8.230 nan 0.000 0.431 198 R N -0.610 119.924 120.500 0.057 0.000 2.075 198 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 198 R C 2.179 178.537 176.300 0.095 0.000 1.126 198 R CA 1.730 57.886 56.100 0.092 0.000 0.963 198 R CB -0.199 30.123 30.300 0.036 0.000 0.858 198 R HN 0.533 nan 8.270 nan 0.000 0.435 199 E N -0.343 119.891 120.200 0.056 0.000 2.051 199 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 199 E C 1.977 178.606 176.600 0.050 0.000 0.991 199 E CA 1.637 58.067 56.400 0.049 0.000 0.799 199 E CB 0.023 29.740 29.700 0.029 0.000 0.748 199 E HN 0.143 nan 8.360 nan 0.000 0.449 200 V N 1.029 120.967 119.914 0.039 0.000 2.343 200 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 200 V C 2.254 178.369 176.094 0.036 0.000 1.051 200 V CA 2.117 64.434 62.300 0.028 0.000 1.036 200 V CB -0.633 31.200 31.823 0.016 0.000 0.654 200 V HN 0.353 nan 8.190 nan 0.000 0.451 201 T N 0.124 114.713 114.554 0.058 0.000 2.777 201 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 201 T C 1.847 176.587 174.700 0.067 0.000 1.040 201 T CA 1.563 63.701 62.100 0.063 0.000 1.141 201 T CB -0.223 68.708 68.868 0.105 0.000 0.868 201 T HN 0.321 nan 8.240 nan 0.000 0.444 202 I N 0.896 121.533 120.570 0.112 0.000 2.286 202 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 202 I C 2.646 178.798 176.117 0.059 0.000 1.115 202 I CA 1.311 62.677 61.300 0.111 0.000 1.392 202 I CB -0.374 37.720 38.000 0.157 0.000 1.065 202 I HN 0.348 nan 8.210 nan 0.000 0.418 203 E N 0.504 120.731 120.200 0.045 0.000 2.058 203 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 203 E C 2.110 178.719 176.600 0.015 0.000 0.997 203 E CA 1.292 57.708 56.400 0.027 0.000 0.801 203 E CB -0.163 29.549 29.700 0.020 0.000 0.746 203 E HN 0.267 nan 8.360 nan 0.000 0.450 204 L N 0.970 122.200 121.223 0.011 0.000 2.017 204 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 204 L C 2.207 179.074 176.870 -0.005 0.000 1.073 204 L CA 2.095 56.934 54.840 -0.002 0.000 0.745 204 L CB -0.771 41.284 42.059 -0.007 0.000 0.894 204 L HN 0.034 nan 8.230 nan 0.000 0.432 205 A N -0.422 122.395 122.820 -0.006 0.000 1.908 205 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 205 A C 2.426 180.008 177.584 -0.003 0.000 1.181 205 A CA 1.893 53.919 52.037 -0.018 0.000 0.627 205 A CB -0.579 18.394 19.000 -0.045 0.000 0.818 205 A HN 0.510 nan 8.150 nan 0.000 0.445 206 R N -0.807 119.699 120.500 0.010 0.000 2.091 206 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 206 R C 2.232 178.536 176.300 0.006 0.000 1.136 206 R CA 1.657 57.765 56.100 0.013 0.000 0.959 206 R CB -0.460 29.852 30.300 0.021 0.000 0.856 206 R HN 0.752 nan 8.270 nan 0.000 0.437 207 N N 0.658 119.359 118.700 0.002 0.000 2.084 207 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 207 N C 1.662 177.168 175.510 -0.006 0.000 1.030 207 N CA 1.052 54.100 53.050 -0.003 0.000 0.849 207 N CB -0.046 38.436 38.487 -0.007 0.000 1.012 207 N HN 0.100 nan 8.380 nan 0.000 0.423 208 L N 0.133 121.352 121.223 -0.008 0.000 2.131 208 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 208 L C 2.075 178.942 176.870 -0.005 0.000 1.092 208 L CA 0.683 55.518 54.840 -0.009 0.000 0.759 208 L CB -0.433 41.621 42.059 -0.008 0.000 0.903 208 L HN 0.302 nan 8.230 nan 0.000 0.435 209 L N -0.372 120.850 121.223 -0.001 0.000 2.275 209 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 209 L C 2.288 179.159 176.870 0.002 0.000 1.119 209 L CA 0.936 55.778 54.840 0.003 0.000 0.790 209 L CB -0.350 41.715 42.059 0.009 0.000 0.919 209 L HN 0.302 nan 8.230 nan 0.000 0.443 210 E N -0.277 119.923 120.200 -0.000 0.000 2.338 210 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 210 E C 0.244 176.840 176.600 -0.005 0.000 1.007 210 E CA 0.426 56.825 56.400 -0.001 0.000 0.849 210 E CB 0.197 29.896 29.700 -0.002 0.000 0.774 210 E HN 0.270 nan 8.360 nan 0.000 0.506 211 K N 1.535 121.930 120.400 -0.009 0.000 2.154 211 K HA 0.115 4.435 4.320 -0.000 0.000 0.264 211 K C 0.102 176.694 176.600 -0.014 0.000 1.008 211 K CA -0.632 55.647 56.287 -0.013 0.000 0.937 211 K CB 0.339 32.828 32.500 -0.019 0.000 1.002 211 K HN -0.092 nan 8.250 nan 0.000 0.469 212 N N 3.251 121.941 118.700 -0.017 0.000 2.452 212 N HA -0.003 4.737 4.740 -0.000 0.000 0.266 212 N C -1.732 173.762 175.510 -0.027 0.000 1.209 212 N CA -1.246 51.793 53.050 -0.019 0.000 0.929 212 N CB 0.740 39.215 38.487 -0.019 0.000 1.063 212 N HN 0.156 nan 8.380 nan 0.000 0.472 213 P HA -0.128 nan 4.420 nan 0.000 0.216 213 P C 1.471 178.737 177.300 -0.057 0.000 1.150 213 P CA 0.727 63.805 63.100 -0.037 0.000 0.837 213 P CB 0.356 32.039 31.700 -0.030 0.000 0.786 214 V N -0.379 119.505 119.914 -0.049 0.000 2.427 214 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 214 V C 2.620 178.673 176.094 -0.069 0.000 1.051 214 V CA 1.529 63.794 62.300 -0.058 0.000 1.048 214 V CB -0.976 30.824 31.823 -0.039 0.000 0.666 214 V HN -0.044 nan 8.190 nan 0.000 0.456 215 V N -0.596 119.285 119.914 -0.054 0.000 2.323 215 V HA -0.214 3.905 4.120 -0.000 0.000 0.244 215 V C 2.283 178.338 176.094 -0.066 0.000 1.041 215 V CA 1.724 63.993 62.300 -0.053 0.000 1.025 215 V CB -0.433 31.367 31.823 -0.037 0.000 0.656 215 V HN 0.429 nan 8.190 nan 0.000 0.451 216 L N -0.060 121.125 121.223 -0.064 0.000 2.012 216 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 216 L C 2.848 179.649 176.870 -0.114 0.000 1.073 216 L CA 1.999 56.799 54.840 -0.067 0.000 0.748 216 L CB -0.419 41.610 42.059 -0.050 0.000 0.891 216 L HN 0.312 nan 8.230 nan 0.000 0.431 217 R N -0.182 120.212 120.500 -0.176 0.000 2.083 217 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 217 R C 2.188 178.232 176.300 -0.425 0.000 1.137 217 R CA 1.631 57.495 56.100 -0.394 0.000 0.951 217 R CB -0.296 29.798 30.300 -0.343 0.000 0.851 217 R HN 0.431 nan 8.270 nan 0.000 0.434 218 A N 0.649 123.346 122.820 -0.206 0.000 1.908 218 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 218 A C 2.344 179.895 177.584 -0.054 0.000 1.181 218 A CA 1.851 53.823 52.037 -0.109 0.000 0.627 218 A CB -0.698 18.253 19.000 -0.081 0.000 0.818 218 A HN 0.567 nan 8.150 nan 0.000 0.445 219 A N 0.640 123.429 122.820 -0.051 0.000 1.872 219 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 219 A C 2.156 179.784 177.584 0.072 0.000 1.187 219 A CA 1.880 53.917 52.037 -0.001 0.000 0.614 219 A CB -0.436 18.552 19.000 -0.020 0.000 0.826 219 A HN 0.693 nan 8.150 nan 0.000 0.442 220 K N -0.788 119.641 120.400 0.048 0.000 2.062 220 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 220 K C 1.753 178.532 176.600 0.298 0.000 1.051 220 K CA 1.534 57.911 56.287 0.149 0.000 0.941 220 K CB -0.688 31.871 32.500 0.099 0.000 0.719 220 K HN 0.696 nan 8.250 nan 0.000 0.440 221 H N 0.346 119.495 119.070 0.132 0.000 2.326 221 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 221 H C 2.394 177.834 175.328 0.186 0.000 1.081 221 H CA 0.629 56.764 56.048 0.146 0.000 1.334 221 H CB -0.058 29.780 29.762 0.127 0.000 1.385 221 H HN 0.513 nan 8.280 nan 0.000 0.504 222 G N 0.738 109.721 108.800 0.305 0.000 2.446 222 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 222 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 222 G C 1.567 176.614 174.900 0.245 0.000 1.168 222 G CA 0.879 46.151 45.100 0.286 0.000 0.771 222 G HN 0.381 nan 8.290 nan 0.000 0.551 223 F N 1.563 121.572 119.950 0.098 0.000 2.075 223 F HA -0.007 4.520 4.527 -0.000 0.000 0.297 223 F C 2.782 178.614 175.800 0.052 0.000 1.113 223 F CA 2.055 60.084 58.000 0.049 0.000 1.218 223 F CB -0.115 38.898 39.000 0.022 0.000 0.984 223 F HN 0.026 nan 8.300 nan 0.000 0.472 224 K N -0.224 120.211 120.400 0.059 0.000 2.074 224 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 224 K C 2.201 178.699 176.600 -0.170 0.000 1.048 224 K CA 1.810 58.059 56.287 -0.063 0.000 0.926 224 K CB -0.313 32.248 32.500 0.102 0.000 0.713 224 K HN 0.144 nan 8.250 nan 0.000 0.444 225 R N 1.330 121.773 120.500 -0.095 0.000 2.119 225 R HA -0.087 4.253 4.340 -0.000 0.000 0.222 225 R C 2.361 178.492 176.300 -0.283 0.000 1.088 225 R CA 1.505 57.486 56.100 -0.198 0.000 0.984 225 R CB -0.707 29.445 30.300 -0.246 0.000 0.884 225 R HN 0.487 nan 8.270 nan 0.000 0.447 226 C N 0.022 119.188 119.300 -0.224 0.000 2.432 226 C HA 0.135 4.595 4.460 -0.000 0.000 0.282 226 C C 2.079 176.895 174.990 -0.291 0.000 1.388 226 C CA 0.148 59.032 59.018 -0.223 0.000 1.777 226 C CB -0.822 26.824 27.740 -0.157 0.000 1.882 226 C HN 0.424 nan 8.230 nan 0.000 0.520 227 R N 1.296 121.570 120.500 -0.377 0.000 2.193 227 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 227 R C 1.945 178.134 176.300 -0.186 0.000 1.110 227 R CA 1.730 57.649 56.100 -0.302 0.000 0.988 227 R CB -0.329 29.770 30.300 -0.335 0.000 0.871 227 R HN 0.731 nan 8.270 nan 0.000 0.458 228 E N -0.231 119.857 120.200 -0.187 0.000 2.447 228 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 228 E C -0.257 176.271 176.600 -0.119 0.000 1.028 228 E CA 0.079 56.395 56.400 -0.140 0.000 0.876 228 E CB 0.388 29.997 29.700 -0.152 0.000 0.885 228 E HN -0.016 nan 8.360 nan 0.000 0.500 229 L N 0.879 122.020 121.223 -0.137 0.000 2.334 229 L HA 0.229 4.569 4.340 -0.000 0.000 0.270 229 L C 0.690 177.539 176.870 -0.034 0.000 1.018 229 L CA -0.622 54.160 54.840 -0.097 0.000 0.811 229 L CB 1.459 43.435 42.059 -0.138 0.000 1.271 229 L HN -0.057 nan 8.230 nan 0.000 0.443 230 T N -2.971 111.599 114.554 0.026 0.000 2.788 230 T HA 0.080 4.430 4.350 -0.000 0.000 0.287 230 T C 1.004 175.801 174.700 0.163 0.000 1.007 230 T CA -0.125 62.049 62.100 0.124 0.000 1.005 230 T CB 0.369 69.309 68.868 0.120 0.000 1.012 230 T HN 0.440 nan 8.240 nan 0.000 0.530 231 W N 0.831 122.133 121.300 0.004 0.000 2.338 231 W HA 0.042 4.702 4.660 -0.000 0.000 0.304 231 W C 2.442 178.979 176.519 0.031 0.000 1.212 231 W CA 1.299 58.653 57.345 0.016 0.000 1.264 231 W CB -0.778 28.691 29.460 0.014 0.000 1.142 231 W HN 0.838 nan 8.180 nan 0.000 0.512 232 E N -0.274 120.079 120.200 0.255 0.000 2.077 232 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 232 E C 1.992 178.666 176.600 0.123 0.000 0.989 232 E CA 1.585 58.084 56.400 0.165 0.000 0.800 232 E CB -0.623 29.152 29.700 0.125 0.000 0.746 232 E HN 0.377 nan 8.360 nan 0.000 0.452 233 Q N 0.202 120.063 119.800 0.101 0.000 2.084 233 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 233 Q C 1.757 177.819 176.000 0.103 0.000 0.978 233 Q CA 1.017 56.868 55.803 0.080 0.000 0.844 233 Q CB -0.081 28.680 28.738 0.038 0.000 0.898 233 Q HN 0.245 nan 8.270 nan 0.000 0.426 234 N N 0.613 119.357 118.700 0.074 0.000 2.381 234 N HA -0.155 4.585 4.740 -0.000 0.000 0.182 234 N C 1.484 177.034 175.510 0.067 0.000 1.025 234 N CA 0.727 53.821 53.050 0.074 0.000 0.888 234 N CB -0.002 38.439 38.487 -0.077 0.000 0.965 234 N HN 0.362 nan 8.380 nan 0.000 0.438 235 E N 0.845 121.100 120.200 0.092 0.000 2.058 235 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 235 E C 1.239 177.963 176.600 0.206 0.000 0.997 235 E CA 1.200 57.687 56.400 0.144 0.000 0.801 235 E CB 0.060 29.871 29.700 0.186 0.000 0.746 235 E HN 0.163 nan 8.360 nan 0.000 0.450 236 D N -0.512 119.990 120.400 0.170 0.000 2.077 236 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 236 D C 1.954 178.349 176.300 0.157 0.000 0.986 236 D CA 1.283 55.380 54.000 0.163 0.000 0.829 236 D CB -0.577 40.303 40.800 0.133 0.000 0.983 236 D HN 0.299 nan 8.370 nan 0.000 0.453 237 Y N 0.903 121.227 120.300 0.041 0.000 2.097 237 Y HA -0.159 4.391 4.550 -0.000 0.000 0.282 237 Y C 2.289 178.195 175.900 0.009 0.000 1.152 237 Y CA 1.708 59.819 58.100 0.019 0.000 1.136 237 Y CB -0.338 38.117 38.460 -0.007 0.000 0.975 237 Y HN -0.014 nan 8.280 nan 0.000 0.498 238 L N -1.172 119.934 121.223 -0.194 0.000 2.141 238 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 238 L C 2.110 178.814 176.870 -0.276 0.000 1.094 238 L CA 1.330 55.970 54.840 -0.333 0.000 0.763 238 L CB -0.709 41.209 42.059 -0.235 0.000 0.908 238 L HN 0.304 nan 8.230 nan 0.000 0.437 239 Y N -0.365 119.864 120.300 -0.119 0.000 2.314 239 Y HA -0.185 4.365 4.550 -0.000 0.000 0.293 239 Y C 2.637 178.473 175.900 -0.107 0.000 1.129 239 Y CA 0.685 58.734 58.100 -0.085 0.000 1.201 239 Y CB -0.130 38.307 38.460 -0.039 0.000 0.999 239 Y HN 0.145 nan 8.280 nan 0.000 0.541 240 A N 0.267 123.099 122.820 0.019 0.000 1.902 240 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 240 A C 2.145 179.660 177.584 -0.115 0.000 1.181 240 A CA 1.448 53.462 52.037 -0.038 0.000 0.623 240 A CB -0.295 18.684 19.000 -0.034 0.000 0.818 240 A HN 0.177 nan 8.150 nan 0.000 0.443 241 K N -0.127 120.111 120.400 -0.270 0.000 2.097 241 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 241 K C 1.938 178.464 176.600 -0.124 0.000 1.049 241 K CA 0.759 56.902 56.287 -0.240 0.000 0.933 241 K CB -0.841 31.441 32.500 -0.364 0.000 0.717 241 K HN 0.476 nan 8.250 nan 0.000 0.442 242 L N 2.023 123.188 121.223 -0.097 0.000 2.012 242 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 242 L C 1.342 178.211 176.870 -0.002 0.000 1.073 242 L CA 2.109 56.929 54.840 -0.033 0.000 0.748 242 L CB -0.703 41.367 42.059 0.018 0.000 0.891 242 L HN 0.140 nan 8.230 nan 0.000 0.431 243 D N -0.716 119.694 120.400 0.016 0.000 2.144 243 D HA -0.223 4.417 4.640 -0.000 0.000 0.200 243 D C 2.077 178.374 176.300 -0.004 0.000 0.978 243 D CA 1.102 55.110 54.000 0.013 0.000 0.833 243 D CB -0.050 40.762 40.800 0.019 0.000 0.961 243 D HN 0.504 nan 8.370 nan 0.000 0.470 244 Q N 0.635 120.425 119.800 -0.016 0.000 2.084 244 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 244 Q C 2.121 178.110 176.000 -0.017 0.000 0.978 244 Q CA 1.691 57.485 55.803 -0.015 0.000 0.844 244 Q CB -0.103 28.622 28.738 -0.021 0.000 0.898 244 Q HN 0.073 nan 8.270 nan 0.000 0.426 245 S N -0.198 115.486 115.700 -0.027 0.000 2.370 245 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 245 S C 1.959 176.548 174.600 -0.018 0.000 1.033 245 S CA 1.449 59.632 58.200 -0.028 0.000 1.011 245 S CB -0.165 63.012 63.200 -0.037 0.000 0.852 245 S HN 0.420 nan 8.310 nan 0.000 0.457 246 R N -0.213 120.280 120.500 -0.011 0.000 2.148 246 R HA 0.054 4.394 4.340 -0.000 0.000 0.227 246 R C 2.217 178.514 176.300 -0.005 0.000 1.103 246 R CA 1.095 57.191 56.100 -0.006 0.000 0.983 246 R CB -0.314 29.986 30.300 0.001 0.000 0.874 246 R HN 0.423 nan 8.270 nan 0.000 0.451 247 L N 0.332 121.552 121.223 -0.005 0.000 2.005 247 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 247 L C 1.601 178.468 176.870 -0.005 0.000 1.072 247 L CA 1.764 56.602 54.840 -0.004 0.000 0.744 247 L CB -0.137 41.921 42.059 -0.002 0.000 0.895 247 L HN 0.133 nan 8.230 nan 0.000 0.433 248 L N -1.293 119.925 121.223 -0.007 0.000 2.492 248 L HA 0.066 4.406 4.340 -0.000 0.000 0.223 248 L C 1.298 178.161 176.870 -0.011 0.000 1.132 248 L CA 0.882 55.717 54.840 -0.009 0.000 0.850 248 L CB -0.098 41.956 42.059 -0.010 0.000 0.966 248 L HN 0.444 nan 8.230 nan 0.000 0.454 249 D N -2.340 118.052 120.400 -0.012 0.000 3.221 249 D HA -0.014 4.625 4.640 -0.000 0.000 0.622 249 D C 0.363 176.657 176.300 -0.010 0.000 0.388 249 D CA 1.188 55.182 54.000 -0.009 0.000 1.080 249 D CB 0.149 40.944 40.800 -0.008 0.000 1.329 249 D HN 0.247 nan 8.370 nan 0.000 0.272 250 T N 0.000 114.545 114.554 -0.014 0.000 3.816 250 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 250 T CA 0.000 nan 62.100 nan 0.000 1.349 250 T CB 0.000 nan 68.868 nan 0.000 0.612 250 T HN 0.000 nan 8.240 nan 0.000 0.658