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 3mal_1_B DATA FIRST_RESID 35 DATA SEQUENCE VEITYGSAIK LMHEKTKFRL HSHDVPYGSG SGQQSVTGFP GVVDSNSYWI DATA SEQUENCE VKPVPGTTEK QGDAVKSGAT IRLQHMKTRK WLHSHLHASP ISGNLEVSCF DATA SEQUENCE GDDTNSDTGD HWKLIIEGSG KTWKQDQRVR LQHIDTSGYL HSHDKKYQRI DATA SEQUENCE AGGQQEVCGI REKKADNIWL AAEGVYLPLN E 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 35 V HA 0.000 nan 4.120 nan 0.000 0.244 35 V C 0.000 175.868 176.094 -0.377 0.000 1.182 35 V CA 0.000 62.160 62.300 -0.234 0.000 1.235 35 V CB 0.000 31.756 31.823 -0.112 0.000 1.184 36 E N 1.669 121.688 120.200 -0.302 0.000 2.338 36 E HA 0.439 4.789 4.350 -0.000 0.000 0.272 36 E C -0.709 175.612 176.600 -0.465 0.000 1.029 36 E CA -0.101 56.128 56.400 -0.285 0.000 0.872 36 E CB 1.442 31.061 29.700 -0.133 0.000 1.015 36 E HN 0.501 nan 8.360 nan 0.000 0.417 37 I N 3.081 123.387 120.570 -0.440 0.000 2.315 37 I HA 0.110 4.280 4.170 -0.000 0.000 0.291 37 I C 0.521 176.529 176.117 -0.182 0.000 1.006 37 I CA -0.353 60.682 61.300 -0.441 0.000 1.265 37 I CB 0.965 38.543 38.000 -0.704 0.000 1.387 37 I HN 0.472 nan 8.210 nan 0.000 0.475 38 T N 2.072 116.586 114.554 -0.067 0.000 2.925 38 T HA 0.472 4.821 4.350 -0.000 0.000 0.285 38 T C -0.330 174.367 174.700 -0.005 0.000 1.021 38 T CA -0.711 61.377 62.100 -0.019 0.000 1.042 38 T CB 0.928 69.835 68.868 0.066 0.000 1.037 38 T HN 0.207 nan 8.240 nan 0.000 0.481 39 Y N 0.787 121.158 120.300 0.118 0.000 2.702 39 Y HA 0.332 4.882 4.550 -0.001 0.000 0.336 39 Y C 1.936 177.898 175.900 0.102 0.000 1.235 39 Y CA 1.441 59.617 58.100 0.127 0.000 1.492 39 Y CB 0.104 38.632 38.460 0.114 0.000 1.308 39 Y HN 1.197 nan 8.280 nan 0.000 0.589 40 G N 1.012 109.962 108.800 0.249 0.000 2.213 40 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.236 40 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.236 40 G C 0.186 175.135 174.900 0.082 0.000 0.991 40 G CA -0.004 45.188 45.100 0.153 0.000 0.629 40 G HN 0.582 nan 8.290 nan 0.000 0.517 41 S N 0.715 116.463 115.700 0.080 0.000 2.576 41 S HA 0.612 5.082 4.470 -0.000 0.000 0.276 41 S C 0.586 175.173 174.600 -0.022 0.000 1.339 41 S CA 0.376 58.584 58.200 0.014 0.000 1.039 41 S CB 1.532 64.792 63.200 0.099 0.000 0.902 41 S HN 1.560 nan 8.310 nan 0.000 0.516 42 A N 2.752 125.497 122.820 -0.124 0.000 2.276 42 A HA 0.742 5.062 4.320 -0.000 0.000 0.316 42 A C -0.090 177.485 177.584 -0.015 0.000 1.229 42 A CA -0.798 51.193 52.037 -0.076 0.000 0.851 42 A CB -0.064 18.781 19.000 -0.258 0.000 1.165 42 A HN 0.852 nan 8.150 nan 0.000 0.513 43 I N -1.052 119.632 120.570 0.191 0.000 2.934 43 I HA 0.646 4.816 4.170 -0.000 0.000 0.306 43 I C -0.744 175.530 176.117 0.261 0.000 1.110 43 I CA -1.066 60.338 61.300 0.173 0.000 1.019 43 I CB 2.340 40.372 38.000 0.053 0.000 1.227 43 I HN 0.434 nan 8.210 nan 0.000 0.434 44 K N 3.432 123.896 120.400 0.107 0.000 2.138 44 K HA 0.595 4.915 4.320 -0.000 0.000 0.263 44 K C -1.393 175.301 176.600 0.156 0.000 0.965 44 K CA -0.806 55.533 56.287 0.086 0.000 0.868 44 K CB 2.465 34.914 32.500 -0.086 0.000 1.083 44 K HN 0.464 nan 8.250 nan 0.000 0.443 45 L N 3.675 125.013 121.223 0.191 0.000 2.294 45 L HA 0.386 4.725 4.340 -0.000 0.000 0.283 45 L C -0.715 176.410 176.870 0.425 0.000 1.015 45 L CA -0.239 54.736 54.840 0.224 0.000 0.831 45 L CB 1.293 43.341 42.059 -0.019 0.000 1.217 45 L HN 0.648 nan 8.230 nan 0.000 0.420 46 M N 3.794 123.641 119.600 0.410 0.000 2.157 46 M HA 0.281 4.761 4.480 -0.000 0.000 0.354 46 M C -0.808 175.690 176.300 0.329 0.000 1.170 46 M CA -0.685 54.830 55.300 0.358 0.000 1.060 46 M CB 0.753 33.472 32.600 0.197 0.000 1.615 46 M HN 0.707 nan 8.290 nan 0.000 0.460 47 H N 3.346 122.394 119.070 -0.037 0.000 2.899 47 H HA 0.030 4.586 4.556 -0.000 0.000 0.303 47 H C 0.790 175.905 175.328 -0.354 0.000 1.042 47 H CA 0.884 56.512 56.048 -0.700 0.000 1.479 47 H CB 0.726 29.977 29.762 -0.850 0.000 1.493 47 H HN 0.869 nan 8.280 nan 0.000 0.534 48 E N 3.689 123.461 120.200 -0.714 0.000 2.051 48 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 48 E C 1.419 177.790 176.600 -0.382 0.000 0.991 48 E CA 1.313 57.467 56.400 -0.410 0.000 0.799 48 E CB 0.207 29.705 29.700 -0.337 0.000 0.748 48 E HN 0.586 nan 8.360 nan 0.000 0.449 49 K N -0.477 119.565 120.400 -0.597 0.000 2.062 49 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 49 K C 2.109 178.632 176.600 -0.129 0.000 1.051 49 K CA 1.852 57.955 56.287 -0.308 0.000 0.941 49 K CB -0.066 32.263 32.500 -0.285 0.000 0.719 49 K HN 0.262 nan 8.250 nan 0.000 0.440 50 T N -2.102 112.450 114.554 -0.004 0.000 3.057 50 T HA 0.115 4.464 4.350 -0.000 0.000 0.254 50 T C 0.376 175.197 174.700 0.202 0.000 1.094 50 T CA -0.019 62.124 62.100 0.071 0.000 1.088 50 T CB 0.136 68.954 68.868 -0.084 0.000 0.934 50 T HN 0.084 nan 8.240 nan 0.000 0.497 51 K N -0.082 120.412 120.400 0.156 0.000 3.472 51 K HA -0.142 4.178 4.320 -0.000 0.000 0.315 51 K C -0.397 176.392 176.600 0.316 0.000 1.320 51 K CA 0.496 56.893 56.287 0.183 0.000 0.962 51 K CB -2.636 29.939 32.500 0.125 0.000 1.251 51 K HN 0.476 nan 8.250 nan 0.000 0.443 52 F N 1.383 121.372 119.950 0.066 0.000 2.450 52 F HA 0.250 4.777 4.527 -0.000 0.000 0.339 52 F C 1.396 177.311 175.800 0.193 0.000 1.146 52 F CA -0.274 57.781 58.000 0.090 0.000 1.267 52 F CB 0.413 39.446 39.000 0.054 0.000 1.178 52 F HN -0.177 nan 8.300 nan 0.000 0.585 53 R N 1.391 122.116 120.500 0.374 0.000 2.474 53 R HA 0.465 4.804 4.340 -0.000 0.000 0.295 53 R C -1.166 175.430 176.300 0.493 0.000 0.980 53 R CA -1.004 55.338 56.100 0.404 0.000 0.934 53 R CB 0.974 31.447 30.300 0.288 0.000 1.101 53 R HN 0.455 nan 8.270 nan 0.000 0.469 54 L N 3.516 125.035 121.223 0.494 0.000 2.540 54 L HA 0.057 4.396 4.340 -0.000 0.000 0.276 54 L C -0.431 176.816 176.870 0.627 0.000 1.212 54 L CA 1.214 56.276 54.840 0.370 0.000 0.893 54 L CB -0.091 41.866 42.059 -0.169 0.000 1.138 54 L HN 0.587 nan 8.230 nan 0.000 0.491 55 H N 3.507 122.840 119.070 0.439 0.000 3.046 55 H HA 0.505 5.061 4.556 -0.000 0.000 0.363 55 H C -1.648 173.675 175.328 -0.008 0.000 1.203 55 H CA -0.308 55.874 56.048 0.223 0.000 1.169 55 H CB 1.953 31.782 29.762 0.111 0.000 1.851 55 H HN 0.671 nan 8.280 nan 0.000 0.546 56 S N 1.877 117.047 115.700 -0.884 0.000 2.776 56 S HA 0.676 5.146 4.470 -0.000 0.000 0.292 56 S C -1.654 172.312 174.600 -1.058 0.000 1.187 56 S CA -0.193 57.369 58.200 -1.064 0.000 0.834 56 S CB 1.516 64.069 63.200 -1.078 0.000 1.199 56 S HN 0.969 nan 8.310 nan 0.000 0.514 57 H N -0.608 118.149 119.070 -0.521 0.000 2.901 57 H HA 0.237 4.793 4.556 -0.000 0.000 0.267 57 H C -2.070 173.145 175.328 -0.188 0.000 1.434 57 H CA -0.784 55.105 56.048 -0.266 0.000 1.215 57 H CB -0.053 29.603 29.762 -0.177 0.000 1.825 57 H HN 0.527 nan 8.280 nan 0.000 0.470 58 D N 1.521 121.913 120.400 -0.013 0.000 2.896 58 D HA 0.295 4.935 4.640 -0.000 0.000 0.240 58 D C -0.465 175.747 176.300 -0.147 0.000 1.193 58 D CA -0.370 53.585 54.000 -0.076 0.000 0.983 58 D CB 0.662 41.425 40.800 -0.061 0.000 1.074 58 D HN 0.339 nan 8.370 nan 0.000 0.496 59 V N 1.226 121.009 119.914 -0.217 0.000 2.777 59 V HA 0.460 4.579 4.120 -0.000 0.000 0.306 59 V C -2.769 173.189 176.094 -0.226 0.000 1.112 59 V CA -1.751 60.393 62.300 -0.260 0.000 0.917 59 V CB 2.881 34.458 31.823 -0.410 0.000 1.018 59 V HN 0.162 nan 8.190 nan 0.000 0.426 60 P HA 0.359 nan 4.420 nan 0.000 0.281 60 P C -1.208 176.023 177.300 -0.116 0.000 1.264 60 P CA -0.403 62.617 63.100 -0.133 0.000 0.824 60 P CB 0.784 32.462 31.700 -0.037 0.000 1.092 61 Y N -0.309 120.001 120.300 0.016 0.000 2.597 61 Y HA 0.196 4.746 4.550 -0.000 0.000 0.336 61 Y C 2.163 178.069 175.900 0.010 0.000 1.216 61 Y CA 1.079 59.191 58.100 0.020 0.000 1.463 61 Y CB -0.392 38.100 38.460 0.054 0.000 1.303 61 Y HN 0.516 nan 8.280 nan 0.000 0.576 62 G N 0.625 109.541 108.800 0.193 0.000 2.683 62 G HA2 0.047 4.007 3.960 -0.000 0.000 0.213 62 G HA3 0.047 4.007 3.960 -0.000 0.000 0.213 62 G C 0.439 175.395 174.900 0.093 0.000 1.142 62 G CA 0.531 45.696 45.100 0.109 0.000 0.793 62 G HN 0.586 nan 8.290 nan 0.000 0.534 63 S N -1.377 114.385 115.700 0.104 0.000 2.748 63 S HA 0.734 5.204 4.470 -0.000 0.000 0.299 63 S C 1.166 175.760 174.600 -0.010 0.000 1.119 63 S CA 0.333 58.557 58.200 0.040 0.000 0.997 63 S CB 1.348 64.562 63.200 0.023 0.000 1.223 63 S HN 1.420 nan 8.310 nan 0.000 0.541 64 G N 1.543 110.317 108.800 -0.043 0.000 2.629 64 G HA2 -0.396 3.563 3.960 -0.000 0.000 0.313 64 G HA3 -0.396 3.563 3.960 -0.000 0.000 0.313 64 G C 1.191 175.856 174.900 -0.392 0.000 1.217 64 G CA 1.939 46.961 45.100 -0.130 0.000 0.994 64 G HN 1.996 nan 8.290 nan 0.000 0.549 65 S N 0.558 115.829 115.700 -0.715 0.000 2.461 65 S HA 0.347 4.817 4.470 -0.000 0.000 0.228 65 S C 2.489 177.007 174.600 -0.136 0.000 1.005 65 S CA 1.549 59.331 58.200 -0.697 0.000 0.942 65 S CB -0.029 62.874 63.200 -0.495 0.000 0.776 65 S HN 2.852 nan 8.310 nan 0.000 0.514 66 G N 0.658 109.465 108.800 0.012 0.000 2.148 66 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 66 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 66 G C -0.093 174.885 174.900 0.129 0.000 0.981 66 G CA 0.391 45.547 45.100 0.094 0.000 0.670 66 G HN 0.640 nan 8.290 nan 0.000 0.528 67 Q N -0.397 119.524 119.800 0.201 0.000 2.318 67 Q HA 0.441 4.780 4.340 -0.000 0.000 0.222 67 Q C 0.691 176.741 176.000 0.083 0.000 1.003 67 Q CA -0.455 55.458 55.803 0.184 0.000 0.936 67 Q CB 0.529 29.437 28.738 0.283 0.000 1.204 67 Q HN 0.481 nan 8.270 nan 0.000 0.524 68 Q N 1.163 120.976 119.800 0.021 0.000 2.304 68 Q HA -0.030 4.310 4.340 -0.000 0.000 0.315 68 Q C -0.711 175.154 176.000 -0.224 0.000 1.075 68 Q CA -0.225 55.529 55.803 -0.082 0.000 0.988 68 Q CB 0.520 29.235 28.738 -0.039 0.000 1.146 68 Q HN 0.621 nan 8.270 nan 0.000 0.383 69 S N 2.155 117.585 115.700 -0.450 0.000 2.603 69 S HA 0.542 5.012 4.470 -0.000 0.000 0.268 69 S C -0.296 174.175 174.600 -0.215 0.000 1.317 69 S CA -0.942 56.761 58.200 -0.830 0.000 1.012 69 S CB 1.607 64.304 63.200 -0.838 0.000 0.926 69 S HN 0.435 nan 8.310 nan 0.000 0.539 70 V N 1.868 121.761 119.914 -0.034 0.000 2.735 70 V HA 0.803 4.923 4.120 -0.000 0.000 0.310 70 V C 0.227 176.476 176.094 0.257 0.000 1.061 70 V CA -0.234 62.138 62.300 0.120 0.000 0.913 70 V CB 1.880 33.829 31.823 0.210 0.000 1.005 70 V HN 1.295 nan 8.190 nan 0.000 0.428 71 T N 0.551 115.266 114.554 0.269 0.000 2.812 71 T HA 0.754 5.104 4.350 -0.000 0.000 0.294 71 T C -0.126 174.821 174.700 0.412 0.000 1.159 71 T CA -0.340 61.994 62.100 0.389 0.000 1.008 71 T CB 1.882 71.000 68.868 0.415 0.000 1.289 71 T HN 1.016 nan 8.240 nan 0.000 0.514 72 G N 0.316 109.372 108.800 0.427 0.000 2.322 72 G HA2 0.566 4.526 3.960 -0.000 0.000 0.309 72 G HA3 0.566 4.526 3.960 -0.000 0.000 0.309 72 G C -1.492 173.748 174.900 0.566 0.000 1.121 72 G CA -0.525 44.874 45.100 0.498 0.000 0.886 72 G HN 0.612 nan 8.290 nan 0.000 0.447 73 F N 4.884 124.944 119.950 0.182 0.000 2.443 73 F HA 0.535 5.062 4.527 -0.000 0.000 0.335 73 F C -1.517 173.998 175.800 -0.474 0.000 1.104 73 F CA -2.546 55.341 58.000 -0.189 0.000 1.013 73 F CB 3.106 41.854 39.000 -0.420 0.000 1.136 73 F HN 0.309 nan 8.300 nan 0.000 0.470 74 P HA 0.115 nan 4.420 nan 0.000 0.226 74 P C 0.499 177.396 177.300 -0.672 0.000 1.161 74 P CA 0.449 62.735 63.100 -1.356 0.000 0.804 74 P CB 0.077 30.928 31.700 -1.414 0.000 0.829 75 G N 0.472 108.865 108.800 -0.678 0.000 2.432 75 G HA2 0.194 4.154 3.960 -0.000 0.000 0.239 75 G HA3 0.194 4.154 3.960 -0.000 0.000 0.239 75 G C 1.079 176.019 174.900 0.067 0.000 1.291 75 G CA -0.303 44.709 45.100 -0.148 0.000 0.863 75 G HN -0.031 nan 8.290 nan 0.000 0.560 76 V N 1.924 121.855 119.914 0.028 0.000 2.725 76 V HA -0.035 4.085 4.120 -0.000 0.000 0.247 76 V C 1.388 177.511 176.094 0.049 0.000 1.058 76 V CA 1.158 63.479 62.300 0.034 0.000 1.080 76 V CB -0.139 31.689 31.823 0.008 0.000 0.713 76 V HN 0.693 nan 8.190 nan 0.000 0.465 77 V N 0.398 120.351 119.914 0.065 0.000 2.385 77 V HA 0.746 4.866 4.120 -0.000 0.000 0.269 77 V C -0.858 175.279 176.094 0.072 0.000 1.043 77 V CA -0.264 62.069 62.300 0.055 0.000 0.906 77 V CB 0.931 32.781 31.823 0.046 0.000 0.995 77 V HN 0.443 nan 8.190 nan 0.000 0.467 78 D N 3.289 123.700 120.400 0.018 0.000 2.251 78 D HA 0.201 4.841 4.640 -0.000 0.000 0.210 78 D C 0.879 177.133 176.300 -0.076 0.000 1.304 78 D CA 0.343 54.316 54.000 -0.045 0.000 0.912 78 D CB 1.397 42.140 40.800 -0.095 0.000 1.553 78 D HN 0.640 nan 8.370 nan 0.000 0.526 79 S N 2.927 118.601 115.700 -0.043 0.000 2.400 79 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 79 S C 1.511 176.031 174.600 -0.133 0.000 1.025 79 S CA 0.676 58.866 58.200 -0.017 0.000 0.993 79 S CB -0.210 62.964 63.200 -0.044 0.000 0.808 79 S HN 0.502 nan 8.310 nan 0.000 0.478 80 N N 1.491 120.079 118.700 -0.188 0.000 2.635 80 N HA 0.099 4.839 4.740 -0.000 0.000 0.191 80 N C 0.855 176.234 175.510 -0.218 0.000 1.155 80 N CA 0.676 53.569 53.050 -0.262 0.000 0.927 80 N CB -0.368 37.908 38.487 -0.352 0.000 0.976 80 N HN 0.473 nan 8.380 nan 0.000 0.448 81 S N -0.761 114.840 115.700 -0.165 0.000 2.556 81 S HA 0.151 4.620 4.470 -0.000 0.000 0.216 81 S C 0.060 174.556 174.600 -0.174 0.000 0.970 81 S CA -0.330 57.835 58.200 -0.058 0.000 0.912 81 S CB 0.180 63.366 63.200 -0.024 0.000 0.790 81 S HN 0.276 nan 8.310 nan 0.000 0.504 82 Y N 0.554 120.696 120.300 -0.264 0.000 2.304 82 Y HA 0.332 4.882 4.550 -0.000 0.000 0.328 82 Y C -0.447 175.150 175.900 -0.505 0.000 1.123 82 Y CA -0.736 57.221 58.100 -0.239 0.000 1.218 82 Y CB 0.705 39.028 38.460 -0.230 0.000 1.207 82 Y HN 0.179 nan 8.280 nan 0.000 0.495 83 W N 4.323 125.700 121.300 0.128 0.000 2.915 83 W HA 0.536 5.196 4.660 -0.000 0.000 0.337 83 W C -1.401 175.151 176.519 0.056 0.000 1.102 83 W CA -0.753 56.630 57.345 0.064 0.000 1.224 83 W CB 1.016 30.517 29.460 0.068 0.000 1.416 83 W HN 0.089 nan 8.180 nan 0.000 0.503 84 I N 3.513 124.221 120.570 0.230 0.000 2.331 84 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 84 I C 0.014 176.291 176.117 0.266 0.000 0.998 84 I CA -1.090 60.312 61.300 0.170 0.000 1.267 84 I CB 0.683 38.730 38.000 0.077 0.000 1.386 84 I HN 0.076 nan 8.210 nan 0.000 0.476 85 V N 7.889 127.951 119.914 0.246 0.000 2.470 85 V HA 0.225 4.345 4.120 -0.000 0.000 0.276 85 V C 0.493 176.823 176.094 0.393 0.000 1.040 85 V CA -0.327 62.159 62.300 0.310 0.000 1.008 85 V CB 0.271 32.229 31.823 0.225 0.000 0.990 85 V HN 0.659 nan 8.190 nan 0.000 0.477 86 K N 6.470 127.156 120.400 0.477 0.000 2.435 86 K HA 0.562 4.882 4.320 -0.000 0.000 0.251 86 K C -2.710 174.145 176.600 0.426 0.000 0.954 86 K CA -1.801 54.772 56.287 0.476 0.000 0.820 86 K CB 2.954 35.743 32.500 0.481 0.000 1.292 86 K HN 0.330 nan 8.250 nan 0.000 0.436 87 P HA 0.105 nan 4.420 nan 0.000 0.279 87 P C -0.314 176.935 177.300 -0.086 0.000 1.282 87 P CA -0.512 62.511 63.100 -0.129 0.000 0.788 87 P CB 0.544 31.956 31.700 -0.480 0.000 1.139 88 V N 1.755 121.562 119.914 -0.179 0.000 2.614 88 V HA 0.140 4.260 4.120 -0.000 0.000 0.291 88 V C -1.872 174.142 176.094 -0.132 0.000 1.049 88 V CA -1.304 60.848 62.300 -0.245 0.000 1.038 88 V CB -0.055 31.565 31.823 -0.339 0.000 0.980 88 V HN 0.561 nan 8.190 nan 0.000 0.481 89 P HA 0.193 nan 4.420 nan 0.000 0.266 89 P C 0.892 178.170 177.300 -0.038 0.000 1.195 89 P CA 1.351 64.425 63.100 -0.043 0.000 0.768 89 P CB 0.532 32.218 31.700 -0.023 0.000 0.838 90 G N 1.063 109.844 108.800 -0.031 0.000 2.179 90 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 90 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 90 G C 0.399 175.276 174.900 -0.039 0.000 0.977 90 G CA 0.517 45.600 45.100 -0.027 0.000 0.641 90 G HN 0.808 nan 8.290 nan 0.000 0.533 91 T N -2.821 111.697 114.554 -0.061 0.000 2.897 91 T HA 0.620 4.969 4.350 -0.000 0.000 0.278 91 T C 1.735 176.391 174.700 -0.073 0.000 0.981 91 T CA 0.891 62.950 62.100 -0.069 0.000 0.973 91 T CB 1.334 70.144 68.868 -0.097 0.000 1.092 91 T HN 0.826 nan 8.240 nan 0.000 0.543 92 T N -2.366 112.149 114.554 -0.065 0.000 2.985 92 T HA 0.067 4.416 4.350 -0.000 0.000 0.266 92 T C 0.453 175.102 174.700 -0.085 0.000 1.076 92 T CA 0.304 62.370 62.100 -0.056 0.000 1.135 92 T CB -0.579 68.270 68.868 -0.031 0.000 0.890 92 T HN 0.653 nan 8.240 nan 0.000 0.480 93 E N 2.590 122.703 120.200 -0.146 0.000 2.465 93 E HA 0.279 4.629 4.350 -0.000 0.000 0.260 93 E C 0.174 176.597 176.600 -0.296 0.000 0.980 93 E CA 0.285 56.529 56.400 -0.260 0.000 0.927 93 E CB 0.406 29.801 29.700 -0.508 0.000 0.934 93 E HN 0.740 nan 8.360 nan 0.000 0.459 94 K N 1.548 121.834 120.400 -0.190 0.000 2.466 94 K HA 0.384 4.704 4.320 -0.000 0.000 0.260 94 K C -0.697 175.931 176.600 0.047 0.000 1.011 94 K CA -1.059 55.181 56.287 -0.079 0.000 0.871 94 K CB 1.031 33.519 32.500 -0.020 0.000 1.404 94 K HN 0.242 nan 8.250 nan 0.000 0.450 95 Q N -0.056 119.799 119.800 0.091 0.000 2.283 95 Q HA 0.148 4.488 4.340 -0.000 0.000 0.301 95 Q C 0.726 176.811 176.000 0.143 0.000 1.063 95 Q CA 2.015 57.912 55.803 0.157 0.000 0.952 95 Q CB 0.268 29.072 28.738 0.110 0.000 1.166 95 Q HN 0.995 nan 8.270 nan 0.000 0.381 96 G N 2.486 111.389 108.800 0.172 0.000 2.213 96 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.236 96 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.236 96 G C -0.396 174.589 174.900 0.141 0.000 0.991 96 G CA -0.100 45.076 45.100 0.127 0.000 0.629 96 G HN 0.617 nan 8.290 nan 0.000 0.517 97 D N 1.321 121.852 120.400 0.219 0.000 2.302 97 D HA 0.601 5.241 4.640 -0.000 0.000 0.248 97 D C 0.839 177.283 176.300 0.240 0.000 1.094 97 D CA 0.714 54.854 54.000 0.234 0.000 0.897 97 D CB 1.343 42.310 40.800 0.278 0.000 1.200 97 D HN 0.690 nan 8.370 nan 0.000 0.429 98 A N 1.795 124.700 122.820 0.142 0.000 2.477 98 A HA 0.262 4.582 4.320 -0.000 0.000 0.246 98 A C 0.110 177.738 177.584 0.072 0.000 1.078 98 A CA -0.430 51.649 52.037 0.069 0.000 0.770 98 A CB 0.314 19.346 19.000 0.054 0.000 1.011 98 A HN 0.381 nan 8.150 nan 0.000 0.494 99 V N 3.725 123.608 119.914 -0.051 0.000 2.455 99 V HA 0.166 4.286 4.120 -0.000 0.000 0.273 99 V C 0.376 176.525 176.094 0.091 0.000 1.045 99 V CA -0.231 62.024 62.300 -0.075 0.000 0.976 99 V CB 0.649 32.422 31.823 -0.084 0.000 0.993 99 V HN 0.839 nan 8.190 nan 0.000 0.475 100 K N 2.742 123.207 120.400 0.109 0.000 2.144 100 K HA 0.344 4.663 4.320 -0.000 0.000 0.270 100 K C 0.392 177.015 176.600 0.039 0.000 1.005 100 K CA 0.018 56.354 56.287 0.082 0.000 0.932 100 K CB 1.197 33.748 32.500 0.086 0.000 1.021 100 K HN 0.691 nan 8.250 nan 0.000 0.462 101 S N 1.384 117.096 115.700 0.020 0.000 2.593 101 S HA 0.217 4.687 4.470 -0.000 0.000 0.300 101 S C 1.165 175.761 174.600 -0.006 0.000 1.267 101 S CA 1.509 59.700 58.200 -0.015 0.000 1.065 101 S CB -0.578 62.621 63.200 -0.001 0.000 0.807 101 S HN 0.823 nan 8.310 nan 0.000 0.499 102 G N 2.781 111.567 108.800 -0.024 0.000 2.195 102 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.246 102 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.246 102 G C 0.302 175.204 174.900 0.004 0.000 0.984 102 G CA 0.109 45.205 45.100 -0.006 0.000 0.633 102 G HN 1.503 nan 8.290 nan 0.000 0.525 103 A N 0.348 123.178 122.820 0.016 0.000 2.445 103 A HA 0.594 4.914 4.320 -0.000 0.000 0.242 103 A C 0.747 178.356 177.584 0.041 0.000 1.075 103 A CA 1.308 53.379 52.037 0.057 0.000 0.777 103 A CB 0.264 19.349 19.000 0.140 0.000 1.013 103 A HN 0.816 nan 8.150 nan 0.000 0.493 104 T N 2.865 117.442 114.554 0.038 0.000 2.743 104 T HA 0.497 4.847 4.350 -0.000 0.000 0.293 104 T C 0.274 175.003 174.700 0.049 0.000 0.945 104 T CA 0.218 62.323 62.100 0.009 0.000 1.030 104 T CB -0.287 68.541 68.868 -0.067 0.000 0.912 104 T HN 0.604 nan 8.240 nan 0.000 0.483 105 I N 0.345 120.984 120.570 0.114 0.000 3.108 105 I HA 0.801 4.971 4.170 -0.000 0.000 0.312 105 I C -0.596 175.676 176.117 0.258 0.000 1.095 105 I CA -1.625 59.802 61.300 0.211 0.000 1.000 105 I CB 2.169 40.322 38.000 0.255 0.000 1.229 105 I HN 0.311 nan 8.210 nan 0.000 0.454 106 R N 2.240 122.933 120.500 0.323 0.000 2.803 106 R HA 0.755 5.095 4.340 -0.000 0.000 0.276 106 R C -1.558 175.044 176.300 0.503 0.000 0.978 106 R CA -0.930 55.447 56.100 0.460 0.000 0.939 106 R CB 2.522 33.060 30.300 0.397 0.000 1.179 106 R HN 0.562 nan 8.270 nan 0.000 0.472 107 L N 2.087 123.626 121.223 0.528 0.000 2.343 107 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 107 L C -0.503 176.747 176.870 0.634 0.000 0.996 107 L CA -0.476 54.640 54.840 0.460 0.000 0.831 107 L CB 1.939 44.065 42.059 0.111 0.000 1.232 107 L HN 0.450 nan 8.230 nan 0.000 0.413 108 Q N 3.259 123.319 119.800 0.433 0.000 2.314 108 Q HA 0.183 4.522 4.340 -0.000 0.000 0.259 108 Q C -0.483 175.533 176.000 0.026 0.000 0.951 108 Q CA -0.621 55.183 55.803 0.001 0.000 0.909 108 Q CB 1.046 29.436 28.738 -0.579 0.000 1.236 108 Q HN 0.542 nan 8.270 nan 0.000 0.444 109 H N 5.757 124.669 119.070 -0.264 0.000 3.026 109 H HA -0.001 4.555 4.556 -0.000 0.000 0.289 109 H C 0.805 175.828 175.328 -0.507 0.000 1.022 109 H CA 0.259 55.836 56.048 -0.785 0.000 1.477 109 H CB 0.788 30.030 29.762 -0.866 0.000 1.510 109 H HN 0.853 nan 8.280 nan 0.000 0.535 110 M N 3.960 123.118 119.600 -0.737 0.000 2.080 110 M HA -0.195 4.284 4.480 -0.000 0.000 0.260 110 M C 2.163 178.156 176.300 -0.511 0.000 1.068 110 M CA 1.574 56.571 55.300 -0.504 0.000 1.109 110 M CB -0.057 32.306 32.600 -0.396 0.000 1.342 110 M HN 0.526 nan 8.290 nan 0.000 0.405 111 K N -0.344 119.600 120.400 -0.760 0.000 2.103 111 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 111 K C 1.891 178.332 176.600 -0.264 0.000 1.052 111 K CA 1.868 57.878 56.287 -0.462 0.000 0.945 111 K CB -0.403 31.828 32.500 -0.448 0.000 0.722 111 K HN 0.476 nan 8.250 nan 0.000 0.443 112 T N -2.943 111.504 114.554 -0.178 0.000 3.044 112 T HA 0.210 4.560 4.350 -0.000 0.000 0.260 112 T C 0.517 175.135 174.700 -0.136 0.000 1.019 112 T CA -0.360 61.695 62.100 -0.075 0.000 0.921 112 T CB 0.250 69.134 68.868 0.028 0.000 1.053 112 T HN 0.192 nan 8.240 nan 0.000 0.533 113 R N 0.491 120.858 120.500 -0.221 0.000 4.016 113 R HA -0.139 4.200 4.340 -0.000 0.000 0.385 113 R C -0.333 175.725 176.300 -0.405 0.000 1.158 113 R CA 1.022 56.939 56.100 -0.304 0.000 1.117 113 R CB -1.853 28.311 30.300 -0.226 0.000 1.635 113 R HN 0.485 nan 8.270 nan 0.000 0.560 114 K N 0.304 120.547 120.400 -0.261 0.000 2.098 114 K HA 0.246 4.566 4.320 -0.000 0.000 0.257 114 K C -0.142 176.372 176.600 -0.143 0.000 0.999 114 K CA -0.264 55.904 56.287 -0.198 0.000 0.924 114 K CB 0.541 33.023 32.500 -0.031 0.000 1.028 114 K HN -0.040 nan 8.250 nan 0.000 0.466 115 W N 1.798 123.267 121.300 0.282 0.000 2.438 115 W HA 0.278 4.938 4.660 -0.001 0.000 0.324 115 W C -0.078 176.731 176.519 0.483 0.000 1.119 115 W CA -0.854 56.734 57.345 0.405 0.000 1.221 115 W CB 0.402 30.120 29.460 0.430 0.000 1.253 115 W HN 0.299 nan 8.180 nan 0.000 0.555 116 L N 4.095 125.754 121.223 0.727 0.000 2.513 116 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 116 L C -0.387 176.960 176.870 0.796 0.000 1.187 116 L CA 0.861 56.019 54.840 0.530 0.000 0.895 116 L CB -0.585 41.473 42.059 -0.001 0.000 1.147 116 L HN 0.513 nan 8.230 nan 0.000 0.483 117 H N 2.864 122.243 119.070 0.515 0.000 2.851 117 H HA 0.732 5.288 4.556 -0.000 0.000 0.372 117 H C -1.208 174.115 175.328 -0.010 0.000 1.158 117 H CA -0.236 55.972 56.048 0.266 0.000 1.159 117 H CB 1.736 31.590 29.762 0.154 0.000 1.757 117 H HN 0.682 nan 8.280 nan 0.000 0.546 118 S N 2.051 117.243 115.700 -0.847 0.000 2.671 118 S HA 0.630 5.100 4.470 -0.000 0.000 0.277 118 S C -1.778 172.254 174.600 -0.947 0.000 1.165 118 S CA -0.155 57.460 58.200 -0.976 0.000 0.822 118 S CB 0.982 63.539 63.200 -1.072 0.000 1.150 118 S HN 0.965 nan 8.310 nan 0.000 0.479 119 H N -0.849 118.000 119.070 -0.369 0.000 2.831 119 H HA 0.295 4.851 4.556 -0.000 0.000 0.263 119 H C -1.521 173.760 175.328 -0.079 0.000 1.457 119 H CA -1.131 54.836 56.048 -0.135 0.000 1.130 119 H CB 0.076 29.853 29.762 0.024 0.000 1.789 119 H HN 0.425 nan 8.280 nan 0.000 0.511 120 L N 2.243 123.470 121.223 0.006 0.000 2.466 120 L HA 0.319 4.659 4.340 -0.000 0.000 0.248 120 L C -0.830 175.824 176.870 -0.360 0.000 1.240 120 L CA 0.180 54.938 54.840 -0.137 0.000 1.180 120 L CB -0.896 41.074 42.059 -0.148 0.000 1.413 120 L HN 0.398 nan 8.230 nan 0.000 0.406 121 H N 0.117 119.104 119.070 -0.140 0.000 2.865 121 H HA 0.647 5.203 4.556 -0.000 0.000 0.372 121 H C -0.257 175.021 175.328 -0.082 0.000 1.173 121 H CA -0.596 55.351 56.048 -0.169 0.000 1.147 121 H CB 1.872 31.435 29.762 -0.332 0.000 1.805 121 H HN 0.404 nan 8.280 nan 0.000 0.553 122 A N 1.439 124.298 122.820 0.065 0.000 2.328 122 A HA 0.429 4.749 4.320 -0.000 0.000 0.284 122 A C 0.117 177.694 177.584 -0.013 0.000 1.160 122 A CA -0.495 51.554 52.037 0.020 0.000 0.818 122 A CB 0.055 19.061 19.000 0.010 0.000 1.087 122 A HN 0.726 nan 8.150 nan 0.000 0.504 123 S N 2.698 118.393 115.700 -0.008 0.000 2.585 123 S HA 0.317 4.787 4.470 -0.000 0.000 0.273 123 S C -1.932 172.651 174.600 -0.028 0.000 1.339 123 S CA -0.702 57.472 58.200 -0.043 0.000 1.028 123 S CB 0.512 63.738 63.200 0.043 0.000 0.906 123 S HN 0.476 nan 8.310 nan 0.000 0.528 124 P HA 0.110 nan 4.420 nan 0.000 0.221 124 P C 0.891 178.231 177.300 0.067 0.000 1.150 124 P CA 0.776 63.908 63.100 0.053 0.000 0.800 124 P CB 0.022 31.841 31.700 0.199 0.000 0.787 125 I N -1.187 119.406 120.570 0.038 0.000 2.899 125 I HA -0.048 4.122 4.170 -0.000 0.000 0.257 125 I C 1.978 178.075 176.117 -0.033 0.000 1.115 125 I CA 1.232 62.513 61.300 -0.032 0.000 1.451 125 I CB -0.372 37.536 38.000 -0.153 0.000 1.251 125 I HN -0.069 nan 8.210 nan 0.000 0.456 126 S N 0.245 115.939 115.700 -0.009 0.000 2.524 126 S HA 0.211 4.681 4.470 -0.000 0.000 0.216 126 S C 1.650 176.258 174.600 0.013 0.000 0.987 126 S CA 0.441 58.638 58.200 -0.005 0.000 0.909 126 S CB 0.552 63.778 63.200 0.042 0.000 0.781 126 S HN 0.587 nan 8.310 nan 0.000 0.521 127 G N 1.747 110.558 108.800 0.019 0.000 2.153 127 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 127 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 127 G C 0.133 175.043 174.900 0.016 0.000 0.994 127 G CA 0.266 45.373 45.100 0.012 0.000 0.698 127 G HN 0.510 nan 8.290 nan 0.000 0.521 128 N N -0.864 117.854 118.700 0.031 0.000 2.385 128 N HA 0.451 5.190 4.740 -0.000 0.000 0.291 128 N C 0.409 175.939 175.510 0.033 0.000 1.298 128 N CA -0.392 52.673 53.050 0.026 0.000 0.955 128 N CB 0.061 38.561 38.487 0.022 0.000 1.096 128 N HN 0.049 nan 8.380 nan 0.000 0.543 129 L N 1.671 122.916 121.223 0.037 0.000 2.360 129 L HA 0.108 4.448 4.340 -0.000 0.000 0.276 129 L C 0.946 177.870 176.870 0.090 0.000 1.121 129 L CA 0.328 55.197 54.840 0.049 0.000 0.845 129 L CB -0.593 41.481 42.059 0.025 0.000 1.143 129 L HN 0.452 nan 8.230 nan 0.000 0.452 130 E N 2.624 122.900 120.200 0.126 0.000 2.376 130 E HA 0.173 4.523 4.350 -0.000 0.000 0.266 130 E C -1.190 175.553 176.600 0.237 0.000 1.009 130 E CA -0.227 56.264 56.400 0.152 0.000 0.902 130 E CB 0.804 30.580 29.700 0.127 0.000 0.972 130 E HN 0.343 nan 8.360 nan 0.000 0.439 131 V N 4.637 124.708 119.914 0.261 0.000 2.417 131 V HA 0.288 4.408 4.120 -0.000 0.000 0.291 131 V C 0.056 176.416 176.094 0.444 0.000 1.024 131 V CA -0.335 62.143 62.300 0.297 0.000 0.861 131 V CB 1.352 33.337 31.823 0.270 0.000 0.985 131 V HN 0.784 nan 8.190 nan 0.000 0.436 132 S N 3.627 119.569 115.700 0.403 0.000 2.704 132 S HA 0.630 5.099 4.470 -0.000 0.000 0.296 132 S C -0.809 174.000 174.600 0.349 0.000 1.138 132 S CA -0.739 57.716 58.200 0.425 0.000 0.875 132 S CB 1.866 65.352 63.200 0.478 0.000 1.151 132 S HN 0.589 nan 8.310 nan 0.000 0.500 133 C N 1.722 121.177 119.300 0.259 0.000 2.329 133 C HA 0.834 5.294 4.460 -0.000 0.000 0.329 133 C C -0.676 174.474 174.990 0.267 0.000 1.275 133 C CA -0.442 58.737 59.018 0.268 0.000 1.726 133 C CB -0.435 27.372 27.740 0.110 0.000 2.291 133 C HN 0.743 nan 8.230 nan 0.000 0.514 134 F N 3.188 123.215 119.950 0.128 0.000 2.588 134 F HA 0.747 5.274 4.527 -0.000 0.000 0.310 134 F C 0.446 176.357 175.800 0.186 0.000 1.082 134 F CA 1.116 59.122 58.000 0.011 0.000 0.929 134 F CB 1.359 40.104 39.000 -0.426 0.000 1.254 134 F HN 0.977 nan 8.300 nan 0.000 0.455 135 G N 4.328 112.634 108.800 -0.823 0.000 2.593 135 G HA2 0.079 4.039 3.960 -0.000 0.000 0.237 135 G HA3 0.079 4.039 3.960 -0.000 0.000 0.237 135 G C -1.245 173.596 174.900 -0.100 0.000 1.312 135 G CA 0.455 45.220 45.100 -0.559 0.000 0.896 135 G HN 1.400 nan 8.290 nan 0.000 0.574 136 D N -3.174 117.290 120.400 0.106 0.000 3.831 136 D HA 0.447 5.087 4.640 -0.000 0.000 0.327 136 D C 0.587 177.034 176.300 0.244 0.000 1.505 136 D CA 0.399 54.426 54.000 0.045 0.000 0.976 136 D CB -0.298 40.491 40.800 -0.018 0.000 1.421 136 D HN 0.439 nan 8.370 nan 0.000 0.624 137 D N -1.430 119.041 120.400 0.118 0.000 2.347 137 D HA 0.016 4.655 4.640 -0.000 0.000 0.215 137 D C 0.883 177.314 176.300 0.218 0.000 0.976 137 D CA 1.574 55.687 54.000 0.187 0.000 0.884 137 D CB 0.087 40.928 40.800 0.068 0.000 0.915 137 D HN 0.416 nan 8.370 nan 0.000 0.526 138 T N -2.897 111.758 114.554 0.168 0.000 3.288 138 T HA 0.271 4.620 4.350 -0.000 0.000 0.293 138 T C -0.171 174.595 174.700 0.111 0.000 1.008 138 T CA -0.803 61.369 62.100 0.120 0.000 0.929 138 T CB -0.265 68.642 68.868 0.066 0.000 1.152 138 T HN -0.072 nan 8.240 nan 0.000 0.517 139 N N 0.686 119.488 118.700 0.170 0.000 2.812 139 N HA 0.402 5.142 4.740 -0.000 0.000 0.262 139 N C -1.912 173.700 175.510 0.171 0.000 1.241 139 N CA -0.127 52.992 53.050 0.115 0.000 0.854 139 N CB 1.782 40.272 38.487 0.005 0.000 1.506 139 N HN 0.224 nan 8.380 nan 0.000 0.576 140 S N 2.081 117.822 115.700 0.068 0.000 2.564 140 S HA 0.804 5.273 4.470 -0.000 0.000 0.274 140 S C -1.712 172.893 174.600 0.009 0.000 1.124 140 S CA -0.516 57.621 58.200 -0.104 0.000 0.869 140 S CB 1.089 63.848 63.200 -0.735 0.000 1.105 140 S HN 0.639 nan 8.310 nan 0.000 0.472 141 D N -0.024 120.381 120.400 0.008 0.000 2.895 141 D HA 0.248 4.888 4.640 -0.000 0.000 0.320 141 D C 1.089 177.136 176.300 -0.422 0.000 1.249 141 D CA 0.298 54.225 54.000 -0.122 0.000 0.997 141 D CB 0.050 40.824 40.800 -0.042 0.000 1.430 141 D HN 0.510 nan 8.370 nan 0.000 0.558 142 T N -3.219 110.971 114.554 -0.606 0.000 2.977 142 T HA 0.046 4.396 4.350 -0.000 0.000 0.271 142 T C 1.922 176.172 174.700 -0.749 0.000 1.105 142 T CA 1.395 62.836 62.100 -1.098 0.000 1.116 142 T CB -1.124 67.370 68.868 -0.624 0.000 0.878 142 T HN 0.573 nan 8.240 nan 0.000 0.509 143 G N 1.324 109.849 108.800 -0.458 0.000 2.498 143 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.219 143 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.219 143 G C 1.054 175.753 174.900 -0.335 0.000 1.119 143 G CA 0.676 45.511 45.100 -0.443 0.000 0.766 143 G HN 0.537 nan 8.290 nan 0.000 0.552 144 D N -0.291 120.038 120.400 -0.118 0.000 2.328 144 D HA 0.088 4.728 4.640 -0.000 0.000 0.221 144 D C 0.125 176.605 176.300 0.300 0.000 1.072 144 D CA -0.035 54.105 54.000 0.232 0.000 0.850 144 D CB 0.013 40.988 40.800 0.292 0.000 0.922 144 D HN 0.470 nan 8.370 nan 0.000 0.516 145 H N -0.662 118.254 119.070 -0.255 0.000 2.489 145 H HA 0.306 4.862 4.556 -0.000 0.000 0.322 145 H C -0.616 174.430 175.328 -0.470 0.000 1.091 145 H CA -0.703 55.212 56.048 -0.222 0.000 1.291 145 H CB 0.977 30.595 29.762 -0.240 0.000 1.436 145 H HN -0.105 nan 8.280 nan 0.000 0.480 146 W N 2.317 123.639 121.300 0.038 0.000 2.883 146 W HA 0.290 4.949 4.660 -0.000 0.000 0.335 146 W C -0.453 176.031 176.519 -0.058 0.000 1.083 146 W CA -0.943 56.390 57.345 -0.019 0.000 1.233 146 W CB 1.355 30.808 29.460 -0.013 0.000 1.412 146 W HN 0.370 nan 8.180 nan 0.000 0.490 147 K N 3.250 123.722 120.400 0.120 0.000 2.258 147 K HA 0.440 4.760 4.320 -0.000 0.000 0.284 147 K C -0.753 175.857 176.600 0.016 0.000 1.051 147 K CA -0.717 55.594 56.287 0.040 0.000 0.923 147 K CB 0.807 33.308 32.500 0.001 0.000 1.046 147 K HN 0.634 nan 8.250 nan 0.000 0.474 148 L N 6.735 127.914 121.223 -0.074 0.000 2.315 148 L HA 0.331 4.671 4.340 -0.000 0.000 0.283 148 L C -1.010 175.769 176.870 -0.151 0.000 1.089 148 L CA 0.210 54.914 54.840 -0.226 0.000 0.833 148 L CB 0.416 42.214 42.059 -0.437 0.000 1.170 148 L HN 0.563 nan 8.230 nan 0.000 0.442 149 I N 6.686 127.192 120.570 -0.108 0.000 2.355 149 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 149 I C -0.367 175.705 176.117 -0.075 0.000 0.999 149 I CA -0.353 60.923 61.300 -0.041 0.000 1.163 149 I CB 1.303 39.341 38.000 0.063 0.000 1.316 149 I HN 0.493 nan 8.210 nan 0.000 0.454 150 I N 6.238 126.769 120.570 -0.066 0.000 2.301 150 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 150 I C 0.408 176.520 176.117 -0.009 0.000 1.046 150 I CA -0.387 60.888 61.300 -0.042 0.000 1.282 150 I CB 0.599 38.586 38.000 -0.021 0.000 1.409 150 I HN 0.492 nan 8.210 nan 0.000 0.484 151 E N 6.529 126.728 120.200 -0.002 0.000 2.110 151 E HA 0.398 4.748 4.350 -0.000 0.000 0.300 151 E C 0.339 176.940 176.600 0.002 0.000 1.278 151 E CA -0.155 56.243 56.400 -0.004 0.000 1.365 151 E CB 0.661 30.352 29.700 -0.015 0.000 1.283 151 E HN 0.920 nan 8.360 nan 0.000 0.490 152 G N -0.707 108.097 108.800 0.007 0.000 2.341 152 G HA2 0.055 4.015 3.960 -0.000 0.000 0.299 152 G HA3 0.055 4.015 3.960 -0.000 0.000 0.299 152 G C 0.424 175.332 174.900 0.013 0.000 1.274 152 G CA -0.412 44.694 45.100 0.011 0.000 0.853 152 G HN 0.092 nan 8.290 nan 0.000 0.493 153 S N -0.469 115.240 115.700 0.015 0.000 2.414 153 S HA 0.213 4.683 4.470 -0.000 0.000 0.227 153 S C 1.626 176.237 174.600 0.019 0.000 1.022 153 S CA 0.720 58.928 58.200 0.014 0.000 0.958 153 S CB -0.304 62.904 63.200 0.013 0.000 0.797 153 S HN 1.347 nan 8.310 nan 0.000 0.493 154 G N 1.381 110.197 108.800 0.026 0.000 2.287 154 G HA2 0.064 4.024 3.960 -0.000 0.000 0.235 154 G HA3 0.064 4.024 3.960 -0.000 0.000 0.235 154 G C 0.361 175.281 174.900 0.033 0.000 1.258 154 G CA -0.200 44.921 45.100 0.034 0.000 0.884 154 G HN 0.345 nan 8.290 nan 0.000 0.518 155 K N -0.061 120.359 120.400 0.034 0.000 2.323 155 K HA 0.083 4.402 4.320 -0.000 0.000 0.197 155 K C 1.290 177.918 176.600 0.047 0.000 1.043 155 K CA 0.887 57.194 56.287 0.034 0.000 0.997 155 K CB 0.399 32.917 32.500 0.029 0.000 0.807 155 K HN 0.665 nan 8.250 nan 0.000 0.497 156 T N -2.686 111.904 114.554 0.060 0.000 2.887 156 T HA 0.229 4.579 4.350 -0.000 0.000 0.288 156 T C -1.061 173.730 174.700 0.153 0.000 1.021 156 T CA -0.918 61.235 62.100 0.088 0.000 1.000 156 T CB 1.365 70.268 68.868 0.060 0.000 1.034 156 T HN 0.082 nan 8.240 nan 0.000 0.467 157 W N 3.117 124.384 121.300 -0.056 0.000 2.308 157 W HA 0.453 5.113 4.660 -0.000 0.000 0.324 157 W C -0.287 176.174 176.519 -0.096 0.000 1.387 157 W CA -1.082 56.226 57.345 -0.063 0.000 1.250 157 W CB -0.071 29.345 29.460 -0.074 0.000 1.257 157 W HN 0.794 nan 8.180 nan 0.000 0.554 158 K N 3.665 124.157 120.400 0.154 0.000 2.385 158 K HA 0.196 4.516 4.320 -0.000 0.000 0.248 158 K C -0.498 175.996 176.600 -0.176 0.000 0.955 158 K CA -1.161 55.057 56.287 -0.114 0.000 0.816 158 K CB 2.354 34.833 32.500 -0.035 0.000 1.250 158 K HN 0.447 nan 8.250 nan 0.000 0.434 159 Q N 1.589 121.224 119.800 -0.276 0.000 2.349 159 Q HA -0.130 4.210 4.340 -0.000 0.000 0.287 159 Q C -0.648 175.349 176.000 -0.005 0.000 1.044 159 Q CA 1.023 56.754 55.803 -0.120 0.000 0.918 159 Q CB 0.258 28.955 28.738 -0.069 0.000 1.242 159 Q HN 0.556 nan 8.270 nan 0.000 0.405 160 D N 1.190 121.623 120.400 0.054 0.000 3.012 160 D HA -0.217 4.423 4.640 -0.000 0.000 0.222 160 D C -0.652 175.696 176.300 0.080 0.000 1.167 160 D CA 1.150 55.191 54.000 0.069 0.000 0.854 160 D CB -0.537 40.289 40.800 0.044 0.000 1.107 160 D HN 0.693 nan 8.370 nan 0.000 0.421 161 Q N 0.213 120.087 119.800 0.123 0.000 2.245 161 Q HA 0.379 4.719 4.340 -0.000 0.000 0.256 161 Q C -0.231 175.862 176.000 0.154 0.000 0.942 161 Q CA -0.646 55.236 55.803 0.133 0.000 0.896 161 Q CB 1.066 29.909 28.738 0.175 0.000 1.272 161 Q HN 0.061 nan 8.270 nan 0.000 0.442 162 R N 1.629 122.186 120.500 0.096 0.000 2.347 162 R HA 0.266 4.605 4.340 -0.000 0.000 0.304 162 R C -0.247 176.099 176.300 0.077 0.000 1.072 162 R CA -0.177 55.969 56.100 0.078 0.000 0.980 162 R CB 0.580 30.895 30.300 0.025 0.000 0.986 162 R HN 0.476 nan 8.270 nan 0.000 0.448 163 V N -0.081 119.893 119.914 0.099 0.000 3.130 163 V HA 0.659 4.779 4.120 -0.000 0.000 0.310 163 V C -0.523 175.623 176.094 0.087 0.000 1.158 163 V CA -1.290 61.032 62.300 0.036 0.000 1.029 163 V CB 2.446 34.216 31.823 -0.088 0.000 1.057 163 V HN 0.701 nan 8.190 nan 0.000 0.436 164 R N 1.347 121.880 120.500 0.056 0.000 2.832 164 R HA 0.814 5.154 4.340 -0.000 0.000 0.271 164 R C -1.439 174.918 176.300 0.095 0.000 0.996 164 R CA -0.879 55.317 56.100 0.159 0.000 0.977 164 R CB 2.201 32.613 30.300 0.186 0.000 1.168 164 R HN 0.719 nan 8.270 nan 0.000 0.482 165 L N 1.815 123.131 121.223 0.155 0.000 2.372 165 L HA 0.350 4.689 4.340 -0.000 0.000 0.273 165 L C -0.559 176.542 176.870 0.384 0.000 0.989 165 L CA -0.368 54.545 54.840 0.121 0.000 0.841 165 L CB 1.872 43.819 42.059 -0.186 0.000 1.225 165 L HN 0.441 nan 8.230 nan 0.000 0.414 166 Q N 3.435 123.410 119.800 0.293 0.000 2.340 166 Q HA 0.170 4.509 4.340 -0.000 0.000 0.259 166 Q C -0.444 175.588 176.000 0.052 0.000 0.964 166 Q CA -0.636 55.209 55.803 0.070 0.000 0.900 166 Q CB 0.999 29.582 28.738 -0.257 0.000 1.228 166 Q HN 0.532 nan 8.270 nan 0.000 0.449 167 H N 6.370 125.313 119.070 -0.213 0.000 3.046 167 H HA -0.029 4.527 4.556 -0.000 0.000 0.303 167 H C 0.956 176.000 175.328 -0.473 0.000 1.002 167 H CA 0.008 55.589 56.048 -0.778 0.000 1.460 167 H CB 0.787 29.956 29.762 -0.988 0.000 1.493 167 H HN 0.723 nan 8.280 nan 0.000 0.559 168 I N 4.551 124.670 120.570 -0.752 0.000 2.142 168 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 168 I C 1.757 177.586 176.117 -0.480 0.000 1.078 168 I CA 0.986 61.999 61.300 -0.478 0.000 1.343 168 I CB -0.797 36.998 38.000 -0.342 0.000 1.046 168 I HN 0.630 nan 8.210 nan 0.000 0.405 169 D N 0.484 120.456 120.400 -0.713 0.000 2.178 169 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 169 D C 2.126 178.303 176.300 -0.206 0.000 0.974 169 D CA 1.914 55.666 54.000 -0.412 0.000 0.841 169 D CB -0.084 40.481 40.800 -0.392 0.000 0.953 169 D HN 0.449 nan 8.370 nan 0.000 0.478 170 T N -3.975 110.528 114.554 -0.086 0.000 3.014 170 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 170 T C 1.048 175.709 174.700 -0.066 0.000 1.060 170 T CA 0.460 62.557 62.100 -0.004 0.000 1.040 170 T CB 0.409 69.321 68.868 0.074 0.000 0.971 170 T HN -0.088 nan 8.240 nan 0.000 0.497 171 S N 0.048 115.667 115.700 -0.134 0.000 3.261 171 S HA -0.111 4.359 4.470 -0.000 0.000 0.287 171 S C 0.834 175.291 174.600 -0.240 0.000 1.281 171 S CA 0.487 58.568 58.200 -0.198 0.000 1.053 171 S CB -1.894 61.217 63.200 -0.149 0.000 1.251 171 S HN 1.182 nan 8.310 nan 0.000 0.659 172 G N 0.126 108.854 108.800 -0.121 0.000 2.364 172 G HA2 0.461 4.421 3.960 -0.000 0.000 0.267 172 G HA3 0.461 4.421 3.960 -0.000 0.000 0.267 172 G C -0.411 174.482 174.900 -0.012 0.000 1.233 172 G CA -0.272 44.801 45.100 -0.044 0.000 0.885 172 G HN 0.302 nan 8.290 nan 0.000 0.490 173 Y N 1.259 121.680 120.300 0.200 0.000 2.377 173 Y HA 0.147 4.696 4.550 -0.000 0.000 0.330 173 Y C 0.837 176.947 175.900 0.351 0.000 1.108 173 Y CA -0.573 57.691 58.100 0.273 0.000 1.308 173 Y CB 1.222 39.823 38.460 0.234 0.000 1.216 173 Y HN 0.431 nan 8.280 nan 0.000 0.518 174 L N 5.600 127.127 121.223 0.507 0.000 2.601 174 L HA 0.017 4.357 4.340 -0.000 0.000 0.277 174 L C -0.347 176.888 176.870 0.609 0.000 1.219 174 L CA 0.780 55.812 54.840 0.321 0.000 0.915 174 L CB -0.414 41.486 42.059 -0.266 0.000 1.160 174 L HN 0.630 nan 8.230 nan 0.000 0.494 175 H N 3.486 122.803 119.070 0.411 0.000 2.894 175 H HA 0.531 5.087 4.556 -0.000 0.000 0.367 175 H C -1.432 173.949 175.328 0.089 0.000 1.144 175 H CA -0.381 55.833 56.048 0.276 0.000 1.180 175 H CB 2.040 31.852 29.762 0.083 0.000 1.758 175 H HN 0.683 nan 8.280 nan 0.000 0.541 176 S N 2.193 117.659 115.700 -0.389 0.000 2.720 176 S HA 0.671 5.141 4.470 -0.000 0.000 0.287 176 S C -1.543 172.595 174.600 -0.771 0.000 1.168 176 S CA -0.416 57.402 58.200 -0.636 0.000 0.832 176 S CB 1.559 64.301 63.200 -0.763 0.000 1.166 176 S HN 0.928 nan 8.310 nan 0.000 0.493 177 H N -0.828 118.001 119.070 -0.402 0.000 2.894 177 H HA 0.246 4.801 4.556 -0.000 0.000 0.282 177 H C -1.826 173.351 175.328 -0.251 0.000 1.448 177 H CA -0.830 55.090 56.048 -0.215 0.000 1.158 177 H CB 0.450 30.206 29.762 -0.010 0.000 1.818 177 H HN 0.472 nan 8.280 nan 0.000 0.493 178 D N 1.114 121.471 120.400 -0.071 0.000 2.801 178 D HA 0.167 4.807 4.640 -0.000 0.000 0.232 178 D C -0.803 175.382 176.300 -0.193 0.000 1.128 178 D CA -0.028 53.862 54.000 -0.184 0.000 1.003 178 D CB -0.286 40.425 40.800 -0.147 0.000 1.110 178 D HN 0.281 nan 8.370 nan 0.000 0.477 179 K N 2.170 122.438 120.400 -0.220 0.000 2.535 179 K HA 0.372 4.692 4.320 -0.000 0.000 0.253 179 K C -0.272 176.186 176.600 -0.236 0.000 0.953 179 K CA -0.726 55.403 56.287 -0.264 0.000 0.863 179 K CB 2.206 34.443 32.500 -0.439 0.000 1.111 179 K HN -0.062 nan 8.250 nan 0.000 0.431 180 K N 2.320 122.597 120.400 -0.205 0.000 2.259 180 K HA 0.334 4.653 4.320 -0.000 0.000 0.252 180 K C -0.671 175.819 176.600 -0.184 0.000 0.936 180 K CA -0.879 55.314 56.287 -0.156 0.000 0.810 180 K CB 1.471 33.950 32.500 -0.034 0.000 1.143 180 K HN 0.340 nan 8.250 nan 0.000 0.427 181 Y N 1.086 121.445 120.300 0.099 0.000 2.385 181 Y HA -0.074 4.476 4.550 -0.000 0.000 0.346 181 Y C 1.603 177.551 175.900 0.081 0.000 1.270 181 Y CA 0.274 58.437 58.100 0.104 0.000 1.472 181 Y CB 0.586 39.133 38.460 0.144 0.000 1.354 181 Y HN 0.528 nan 8.280 nan 0.000 0.611 182 Q N 0.344 120.287 119.800 0.238 0.000 2.404 182 Q HA 0.210 4.549 4.340 -0.000 0.000 0.262 182 Q C 1.103 177.175 176.000 0.122 0.000 0.846 182 Q CA 0.602 56.487 55.803 0.137 0.000 0.978 182 Q CB 0.588 29.382 28.738 0.093 0.000 1.156 182 Q HN 0.735 nan 8.270 nan 0.000 0.548 183 R N -0.495 120.085 120.500 0.133 0.000 1.776 183 R HA 0.336 4.676 4.340 -0.000 0.000 0.146 183 R C 0.319 176.669 176.300 0.083 0.000 2.057 183 R CA -0.508 55.647 56.100 0.091 0.000 1.641 183 R CB 0.171 30.516 30.300 0.074 0.000 1.256 183 R HN 0.003 nan 8.270 nan 0.000 0.478 184 I N 2.011 122.618 120.570 0.062 0.000 2.556 184 I HA 0.034 4.204 4.170 -0.000 0.000 0.284 184 I C 0.815 176.960 176.117 0.047 0.000 1.114 184 I CA 0.492 61.810 61.300 0.030 0.000 1.418 184 I CB 0.462 38.450 38.000 -0.019 0.000 1.394 184 I HN 0.723 nan 8.210 nan 0.000 0.552 185 A N 4.599 127.465 122.820 0.076 0.000 2.860 185 A HA -0.142 4.177 4.320 -0.000 0.000 0.267 185 A C 1.054 178.769 177.584 0.217 0.000 1.421 185 A CA 0.752 52.888 52.037 0.164 0.000 0.831 185 A CB -2.189 16.908 19.000 0.161 0.000 1.041 185 A HN 1.127 nan 8.150 nan 0.000 0.623 186 G N -2.479 106.425 108.800 0.173 0.000 2.484 186 G HA2 0.505 4.465 3.960 -0.000 0.000 0.235 186 G HA3 0.505 4.465 3.960 -0.000 0.000 0.235 186 G C 1.674 176.669 174.900 0.158 0.000 1.282 186 G CA 1.165 46.373 45.100 0.180 0.000 0.857 186 G HN 2.304 nan 8.290 nan 0.000 0.571 187 G N 0.344 109.240 108.800 0.159 0.000 2.225 187 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 187 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 187 G C 0.492 175.527 174.900 0.223 0.000 0.988 187 G CA 0.694 45.877 45.100 0.138 0.000 0.625 187 G HN 0.868 nan 8.290 nan 0.000 0.527 188 Q N 0.448 120.418 119.800 0.284 0.000 2.259 188 Q HA 0.561 4.901 4.340 -0.000 0.000 0.246 188 Q C 0.216 176.447 176.000 0.384 0.000 0.920 188 Q CA -0.266 55.767 55.803 0.383 0.000 0.895 188 Q CB 0.862 29.842 28.738 0.405 0.000 1.220 188 Q HN 0.536 nan 8.270 nan 0.000 0.439 189 Q N 1.106 121.110 119.800 0.339 0.000 2.259 189 Q HA 0.116 4.455 4.340 -0.000 0.000 0.249 189 Q C -0.552 175.589 176.000 0.235 0.000 0.914 189 Q CA -0.320 55.556 55.803 0.121 0.000 0.904 189 Q CB 1.197 29.880 28.738 -0.091 0.000 1.213 189 Q HN 0.466 nan 8.270 nan 0.000 0.428 190 E N 1.324 121.572 120.200 0.080 0.000 2.413 190 E HA 0.092 4.442 4.350 -0.000 0.000 0.263 190 E C -1.183 175.591 176.600 0.291 0.000 1.015 190 E CA -0.106 56.431 56.400 0.229 0.000 0.916 190 E CB 0.732 30.494 29.700 0.103 0.000 0.947 190 E HN 0.245 nan 8.360 nan 0.000 0.440 191 V N 4.521 124.642 119.914 0.345 0.000 2.628 191 V HA 0.419 4.539 4.120 -0.000 0.000 0.306 191 V C 0.102 176.358 176.094 0.270 0.000 1.045 191 V CA -0.583 61.884 62.300 0.279 0.000 0.905 191 V CB 1.051 33.043 31.823 0.282 0.000 0.997 191 V HN 1.000 nan 8.190 nan 0.000 0.436 192 C N 1.710 121.144 119.300 0.223 0.000 3.314 192 C HA 0.971 5.431 4.460 -0.000 0.000 0.344 192 C C 0.140 175.253 174.990 0.204 0.000 1.461 192 C CA -0.443 58.691 59.018 0.192 0.000 1.249 192 C CB 1.305 29.135 27.740 0.150 0.000 1.632 192 C HN 1.130 nan 8.230 nan 0.000 0.452 193 G N 0.346 109.237 108.800 0.152 0.000 2.416 193 G HA2 0.734 4.694 3.960 -0.000 0.000 0.324 193 G HA3 0.734 4.694 3.960 -0.000 0.000 0.324 193 G C -1.291 173.657 174.900 0.080 0.000 1.194 193 G CA -0.550 44.646 45.100 0.159 0.000 0.922 193 G HN 0.859 nan 8.290 nan 0.000 0.467 194 I N 1.545 122.180 120.570 0.108 0.000 2.498 194 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 194 I C 1.017 177.242 176.117 0.180 0.000 1.032 194 I CA -0.905 60.420 61.300 0.043 0.000 1.073 194 I CB 2.987 40.886 38.000 -0.168 0.000 1.251 194 I HN 0.520 nan 8.210 nan 0.000 0.426 195 R N 2.473 123.046 120.500 0.122 0.000 2.323 195 R HA 0.029 4.369 4.340 -0.000 0.000 0.198 195 R C 0.263 176.729 176.300 0.277 0.000 0.988 195 R CA 0.467 56.651 56.100 0.140 0.000 1.041 195 R CB 0.154 30.484 30.300 0.050 0.000 0.926 195 R HN 0.546 nan 8.270 nan 0.000 0.476 196 E N 1.356 121.717 120.200 0.267 0.000 2.183 196 E HA 0.154 4.504 4.350 -0.000 0.000 0.271 196 E C -0.856 175.816 176.600 0.119 0.000 0.919 196 E CA -0.653 55.869 56.400 0.204 0.000 0.781 196 E CB 1.068 30.827 29.700 0.099 0.000 1.140 196 E HN -0.123 nan 8.360 nan 0.000 0.402 197 K N 3.550 123.891 120.400 -0.098 0.000 2.447 197 K HA 0.081 4.401 4.320 -0.000 0.000 0.281 197 K C -0.444 176.086 176.600 -0.117 0.000 1.031 197 K CA 0.704 56.785 56.287 -0.342 0.000 1.019 197 K CB 0.544 32.846 32.500 -0.330 0.000 0.918 197 K HN 0.347 nan 8.250 nan 0.000 0.476 198 K N 0.594 120.946 120.400 -0.080 0.000 2.512 198 K HA 0.286 4.606 4.320 -0.000 0.000 0.263 198 K C 0.501 177.065 176.600 -0.060 0.000 0.966 198 K CA -0.605 55.678 56.287 -0.007 0.000 0.851 198 K CB 1.682 34.257 32.500 0.126 0.000 1.395 198 K HN 0.462 nan 8.250 nan 0.000 0.440 199 A N 0.815 123.595 122.820 -0.067 0.000 1.958 199 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 199 A C 1.100 178.551 177.584 -0.222 0.000 1.178 199 A CA 1.973 53.934 52.037 -0.126 0.000 0.642 199 A CB -0.370 18.570 19.000 -0.100 0.000 0.816 199 A HN 0.738 nan 8.150 nan 0.000 0.453 200 D N -0.396 119.880 120.400 -0.206 0.000 2.336 200 D HA -0.037 4.602 4.640 -0.000 0.000 0.229 200 D C 0.304 176.311 176.300 -0.489 0.000 1.061 200 D CA 0.871 54.652 54.000 -0.366 0.000 0.875 200 D CB -0.281 40.310 40.800 -0.348 0.000 0.904 200 D HN 0.817 nan 8.370 nan 0.000 0.525 201 N N -0.042 118.514 118.700 -0.239 0.000 2.275 201 N HA 0.044 4.784 4.740 -0.000 0.000 0.236 201 N C -0.155 175.370 175.510 0.025 0.000 1.154 201 N CA -0.217 52.837 53.050 0.007 0.000 0.866 201 N CB 0.513 39.185 38.487 0.308 0.000 1.093 201 N HN -0.089 nan 8.380 nan 0.000 0.515 202 I N 0.843 121.278 120.570 -0.226 0.000 2.365 202 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 202 I C -0.432 175.491 176.117 -0.324 0.000 1.004 202 I CA -0.526 60.680 61.300 -0.157 0.000 1.311 202 I CB 0.095 37.986 38.000 -0.181 0.000 1.401 202 I HN 0.153 nan 8.210 nan 0.000 0.491 203 W N 6.337 127.610 121.300 -0.045 0.000 2.902 203 W HA 0.699 5.359 4.660 -0.000 0.000 0.346 203 W C -1.104 175.447 176.519 0.053 0.000 1.139 203 W CA -0.538 56.810 57.345 0.005 0.000 1.139 203 W CB 1.216 30.698 29.460 0.038 0.000 1.439 203 W HN 0.104 nan 8.180 nan 0.000 0.558 204 L N 1.992 123.413 121.223 0.330 0.000 2.408 204 L HA 0.783 5.123 4.340 -0.000 0.000 0.268 204 L C 0.121 177.167 176.870 0.293 0.000 0.986 204 L CA -1.187 53.820 54.840 0.278 0.000 0.820 204 L CB 1.486 43.643 42.059 0.163 0.000 1.303 204 L HN 0.487 nan 8.230 nan 0.000 0.411 205 A N 1.804 124.797 122.820 0.289 0.000 2.425 205 A HA 0.827 5.147 4.320 -0.000 0.000 0.249 205 A C 0.054 177.717 177.584 0.130 0.000 1.084 205 A CA 0.412 52.548 52.037 0.166 0.000 0.781 205 A CB 0.416 19.383 19.000 -0.055 0.000 1.019 205 A HN 0.943 nan 8.150 nan 0.000 0.490 206 A N 0.966 123.861 122.820 0.124 0.000 2.587 206 A HA 0.709 5.028 4.320 -0.000 0.000 0.293 206 A C 0.169 177.806 177.584 0.089 0.000 1.087 206 A CA 0.090 52.192 52.037 0.109 0.000 0.692 206 A CB 0.543 19.603 19.000 0.100 0.000 1.291 206 A HN 1.237 nan 8.150 nan 0.000 0.407 207 E N -0.974 119.275 120.200 0.083 0.000 2.539 207 E HA -0.203 4.147 4.350 -0.000 0.000 0.253 207 E C 0.689 177.325 176.600 0.060 0.000 1.145 207 E CA 0.691 57.131 56.400 0.067 0.000 0.738 207 E CB -1.162 28.557 29.700 0.031 0.000 1.308 207 E HN 1.268 nan 8.360 nan 0.000 0.409 208 G N -0.517 108.245 108.800 -0.063 0.000 2.537 208 G HA2 0.475 4.435 3.960 -0.000 0.000 0.273 208 G HA3 0.475 4.435 3.960 -0.000 0.000 0.273 208 G C -0.261 174.222 174.900 -0.696 0.000 1.189 208 G CA -0.379 44.421 45.100 -0.499 0.000 0.881 208 G HN 0.103 nan 8.290 nan 0.000 0.535 209 V N 1.124 120.590 119.914 -0.746 0.000 2.376 209 V HA 0.321 4.441 4.120 -0.000 0.000 0.287 209 V C -1.256 174.505 176.094 -0.554 0.000 1.015 209 V CA -0.571 61.405 62.300 -0.541 0.000 0.834 209 V CB 0.617 32.238 31.823 -0.336 0.000 1.001 209 V HN 0.626 nan 8.190 nan 0.000 0.428 210 Y N 4.563 124.831 120.300 -0.054 0.000 2.328 210 Y HA 0.552 5.102 4.550 -0.001 0.000 0.337 210 Y C 0.400 176.277 175.900 -0.038 0.000 0.966 210 Y CA -0.853 57.212 58.100 -0.058 0.000 1.136 210 Y CB 1.413 39.830 38.460 -0.071 0.000 1.170 210 Y HN 0.420 nan 8.280 nan 0.000 0.470 211 L N 5.398 126.690 121.223 0.115 0.000 2.467 211 L HA 0.200 4.540 4.340 -0.000 0.000 0.270 211 L C -2.060 174.855 176.870 0.075 0.000 1.205 211 L CA -1.877 53.005 54.840 0.071 0.000 0.828 211 L CB 0.186 42.285 42.059 0.068 0.000 1.101 211 L HN 0.336 nan 8.230 nan 0.000 0.479 212 P HA 0.004 nan 4.420 nan 0.000 0.267 212 P C -0.472 176.856 177.300 0.048 0.000 1.200 212 P CA -0.035 63.091 63.100 0.044 0.000 0.772 212 P CB 0.442 32.162 31.700 0.033 0.000 0.855 213 L N 4.017 125.263 121.223 0.038 0.000 2.361 213 L HA 0.064 4.404 4.340 -0.000 0.000 0.278 213 L C 1.552 178.446 176.870 0.040 0.000 1.113 213 L CA -0.154 54.710 54.840 0.040 0.000 0.849 213 L CB 0.318 42.392 42.059 0.026 0.000 1.155 213 L HN 0.368 nan 8.230 nan 0.000 0.452 214 N N 2.717 121.447 118.700 0.050 0.000 2.166 214 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 214 N C 0.815 176.346 175.510 0.036 0.000 1.019 214 N CA 0.417 53.493 53.050 0.043 0.000 0.856 214 N CB -0.114 38.404 38.487 0.051 0.000 0.993 214 N HN 0.665 nan 8.380 nan 0.000 0.426 215 E N 0.000 120.224 120.200 0.040 0.000 2.725 215 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 215 E CA 0.000 56.421 56.400 0.035 0.000 0.976 215 E CB 0.000 29.718 29.700 0.030 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440