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 2hgp_1_H DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.001 0.000 2.045 5 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 5 D CB 0.000 40.816 40.800 0.026 0.000 0.688 6 F N 1.335 121.276 119.950 -0.016 0.000 2.382 6 F HA 0.365 4.892 4.527 -0.000 0.000 0.361 6 F C -0.387 175.404 175.800 -0.015 0.000 1.109 6 F CA -0.652 57.339 58.000 -0.016 0.000 1.031 6 F CB 1.542 40.529 39.000 -0.023 0.000 1.234 6 F HN 0.061 nan 8.300 nan 0.000 0.445 7 E N 4.042 124.429 120.200 0.312 0.000 2.259 7 E HA 0.164 4.514 4.350 0.000 0.000 0.281 7 E C -1.023 175.617 176.600 0.066 0.000 1.027 7 E CA -0.582 55.899 56.400 0.135 0.000 0.838 7 E CB 0.919 30.682 29.700 0.106 0.000 1.066 7 E HN 0.545 nan 8.360 nan 0.000 0.401 8 E N 3.932 124.131 120.200 -0.001 0.000 2.151 8 E HA 0.308 4.658 4.350 0.000 0.000 0.275 8 E C -1.060 175.525 176.600 -0.026 0.000 0.936 8 E CA -0.812 55.559 56.400 -0.049 0.000 0.777 8 E CB 1.311 30.968 29.700 -0.072 0.000 1.108 8 E HN 0.113 nan 8.360 nan 0.000 0.401 9 K N 4.324 124.708 120.400 -0.028 0.000 2.347 9 K HA 0.222 4.542 4.320 0.000 0.000 0.262 9 K C -0.581 176.000 176.600 -0.031 0.000 1.052 9 K CA -0.631 55.642 56.287 -0.022 0.000 0.946 9 K CB 1.186 33.675 32.500 -0.018 0.000 1.220 9 K HN 0.706 nan 8.250 nan 0.000 0.450 10 M N 6.482 126.064 119.600 -0.029 0.000 2.261 10 M HA 0.193 4.673 4.480 0.000 0.000 0.349 10 M C -0.877 175.406 176.300 -0.027 0.000 1.305 10 M CA -0.122 55.160 55.300 -0.029 0.000 1.240 10 M CB -0.227 32.354 32.600 -0.031 0.000 1.394 10 M HN 0.443 nan 8.290 nan 0.000 0.438 11 I N 3.449 124.002 120.570 -0.029 0.000 3.861 11 I HA 0.321 4.491 4.170 0.000 0.000 0.262 11 I C 0.518 176.621 176.117 -0.023 0.000 1.269 11 I CA -0.936 60.346 61.300 -0.030 0.000 1.140 11 I CB 0.641 38.616 38.000 -0.042 0.000 1.424 11 I HN 0.521 nan 8.210 nan 0.000 0.527 12 L N 3.176 124.385 121.223 -0.024 0.000 4.476 12 L HA -0.222 4.118 4.340 0.000 0.000 0.566 12 L C -1.263 175.609 176.870 0.002 0.000 0.970 12 L CA 0.761 55.594 54.840 -0.012 0.000 0.619 12 L CB -0.713 41.337 42.059 -0.016 0.000 0.546 12 L HN 0.330 nan 8.230 nan 0.000 1.084 13 I N 6.254 126.826 120.570 0.002 0.000 2.621 13 I HA 0.349 4.519 4.170 0.000 0.000 0.276 13 I C 0.553 176.684 176.117 0.023 0.000 1.118 13 I CA -0.001 61.302 61.300 0.004 0.000 1.159 13 I CB 0.588 38.579 38.000 -0.015 0.000 1.357 13 I HN 0.526 nan 8.210 nan 0.000 0.513 14 R N 2.756 123.286 120.500 0.051 0.000 2.338 14 R HA 0.651 4.991 4.340 0.000 0.000 0.317 14 R C -0.233 176.129 176.300 0.104 0.000 0.968 14 R CA -0.843 55.293 56.100 0.060 0.000 0.849 14 R CB 1.547 31.872 30.300 0.042 0.000 1.128 14 R HN 0.105 nan 8.270 nan 0.000 0.448 15 R N 2.485 123.029 120.500 0.073 0.000 2.248 15 R HA 0.093 4.433 4.340 0.000 0.000 0.328 15 R C -0.889 175.353 176.300 -0.098 0.000 1.067 15 R CA 0.127 56.235 56.100 0.013 0.000 0.924 15 R CB 0.969 31.233 30.300 -0.059 0.000 1.013 15 R HN 0.851 nan 8.270 nan 0.000 0.454 16 T N 2.014 116.461 114.554 -0.177 0.000 2.772 16 T HA 0.618 4.968 4.350 0.000 0.000 0.288 16 T C -0.199 174.503 174.700 0.004 0.000 0.994 16 T CA -0.615 61.446 62.100 -0.066 0.000 0.951 16 T CB 0.897 69.755 68.868 -0.017 0.000 0.933 16 T HN 0.538 nan 8.240 nan 0.000 0.447 17 A N 4.780 127.723 122.820 0.205 0.000 2.407 17 A HA 0.612 4.932 4.320 0.000 0.000 0.248 17 A C 0.504 178.177 177.584 0.148 0.000 1.082 17 A CA -0.596 51.689 52.037 0.412 0.000 0.785 17 A CB 0.338 19.517 19.000 0.299 0.000 1.020 17 A HN 0.895 nan 8.150 nan 0.000 0.489 18 R N 2.778 123.316 120.500 0.062 0.000 2.467 18 R HA 0.322 4.662 4.340 0.000 0.000 0.299 18 R C -1.274 174.950 176.300 -0.126 0.000 1.120 18 R CA -0.588 55.499 56.100 -0.023 0.000 0.940 18 R CB 0.826 31.128 30.300 0.003 0.000 1.161 18 R HN 0.760 nan 8.270 nan 0.000 0.506 19 M N 2.423 121.966 119.600 -0.094 0.000 2.233 19 M HA 0.348 4.828 4.480 0.000 0.000 0.355 19 M C -0.356 175.896 176.300 -0.081 0.000 1.191 19 M CA -0.027 55.207 55.300 -0.110 0.000 1.101 19 M CB 1.490 34.041 32.600 -0.081 0.000 1.592 19 M HN 0.508 nan 8.290 nan 0.000 0.461 20 Q N 1.719 121.467 119.800 -0.086 0.000 2.462 20 Q HA 0.615 4.955 4.340 0.000 0.000 0.285 20 Q C -1.458 174.509 176.000 -0.054 0.000 1.035 20 Q CA -0.578 55.189 55.803 -0.060 0.000 0.799 20 Q CB 2.168 30.872 28.738 -0.056 0.000 1.452 20 Q HN 0.830 nan 8.270 nan 0.000 0.404 21 A N 0.519 123.316 122.820 -0.040 0.000 2.598 21 A HA 0.344 4.664 4.320 0.000 0.000 0.239 21 A C 1.185 178.747 177.584 -0.037 0.000 1.032 21 A CA 1.496 53.512 52.037 -0.034 0.000 0.760 21 A CB -0.887 18.098 19.000 -0.026 0.000 0.946 21 A HN 1.526 nan 8.150 nan 0.000 0.512 22 G N 1.372 110.150 108.800 -0.035 0.000 2.244 22 G HA2 0.170 4.130 3.960 0.000 0.000 0.274 22 G HA3 0.170 4.130 3.960 0.000 0.000 0.274 22 G C 0.932 175.805 174.900 -0.044 0.000 1.002 22 G CA 1.107 46.186 45.100 -0.035 0.000 0.740 22 G HN 2.597 nan 8.290 nan 0.000 0.516 23 G N -1.665 107.099 108.800 -0.059 0.000 2.667 23 G HA2 0.656 4.616 3.960 0.000 0.000 0.294 23 G HA3 0.656 4.616 3.960 0.000 0.000 0.294 23 G C -1.049 173.778 174.900 -0.122 0.000 1.467 23 G CA -0.907 44.145 45.100 -0.079 0.000 0.852 23 G HN 0.437 nan 8.290 nan 0.000 0.521 24 R N 0.770 121.169 120.500 -0.169 0.000 2.480 24 R HA 0.711 5.051 4.340 0.000 0.000 0.306 24 R C -0.071 175.979 176.300 -0.418 0.000 0.958 24 R CA -0.910 55.014 56.100 -0.293 0.000 0.861 24 R CB 2.068 32.197 30.300 -0.286 0.000 1.171 24 R HN 0.724 nan 8.270 nan 0.000 0.445 25 R N 2.059 122.232 120.500 -0.545 0.000 2.844 25 R HA 0.552 4.893 4.340 0.000 0.000 0.264 25 R C -0.921 175.088 176.300 -0.486 0.000 1.077 25 R CA -0.626 55.175 56.100 -0.498 0.000 0.953 25 R CB 0.858 31.075 30.300 -0.138 0.000 1.272 25 R HN 0.432 nan 8.270 nan 0.000 0.447 26 F N -1.775 118.091 119.950 -0.140 0.000 4.244 26 F HA 0.609 5.136 4.527 0.000 0.000 0.326 26 F C -1.054 174.532 175.800 -0.356 0.000 0.971 26 F CA -1.308 56.560 58.000 -0.219 0.000 0.807 26 F CB -0.388 38.466 39.000 -0.243 0.000 1.838 26 F HN 0.802 nan 8.300 nan 0.000 0.486 27 R N -0.205 120.048 120.500 -0.411 0.000 3.034 27 R HA 0.807 5.147 4.340 0.000 0.000 0.264 27 R C -2.192 173.447 176.300 -1.102 0.000 1.030 27 R CA -0.874 54.755 56.100 -0.785 0.000 0.903 27 R CB 1.320 31.524 30.300 -0.160 0.000 1.414 27 R HN 0.444 nan 8.270 nan 0.000 0.429 28 F N -1.292 118.642 119.950 -0.026 0.000 2.626 28 F HA 0.842 5.369 4.527 0.000 0.000 0.311 28 F C -0.071 175.741 175.800 0.020 0.000 1.088 28 F CA -1.281 56.699 58.000 -0.034 0.000 0.949 28 F CB 2.260 41.217 39.000 -0.072 0.000 1.322 28 F HN 0.750 nan 8.300 nan 0.000 0.461 29 G N -0.012 108.923 108.800 0.224 0.000 2.643 29 G HA2 0.757 4.717 3.960 0.000 0.000 0.305 29 G HA3 0.757 4.717 3.960 0.000 0.000 0.305 29 G C -1.931 173.051 174.900 0.136 0.000 1.387 29 G CA -0.924 44.286 45.100 0.183 0.000 0.982 29 G HN 0.936 nan 8.290 nan 0.000 0.501 30 A N 2.194 125.087 122.820 0.122 0.000 2.386 30 A HA 0.763 5.083 4.320 0.000 0.000 0.311 30 A C -0.791 176.838 177.584 0.076 0.000 1.068 30 A CA -0.710 51.370 52.037 0.072 0.000 0.743 30 A CB 1.728 20.751 19.000 0.038 0.000 1.258 30 A HN 1.270 nan 8.150 nan 0.000 0.429 31 L N 3.339 124.582 121.223 0.033 0.000 2.264 31 L HA 0.714 5.054 4.340 0.000 0.000 0.287 31 L C -1.620 175.238 176.870 -0.020 0.000 1.039 31 L CA -0.483 54.358 54.840 0.002 0.000 0.829 31 L CB 0.710 42.737 42.059 -0.054 0.000 1.211 31 L HN 0.406 nan 8.230 nan 0.000 0.427 32 V N 5.748 125.657 119.914 -0.009 0.000 2.448 32 V HA 0.423 4.543 4.120 0.000 0.000 0.295 32 V C 0.061 176.137 176.094 -0.031 0.000 1.025 32 V CA -0.512 61.774 62.300 -0.024 0.000 0.859 32 V CB 2.085 33.894 31.823 -0.023 0.000 0.988 32 V HN 0.554 nan 8.190 nan 0.000 0.431 33 V N 5.532 125.423 119.914 -0.038 0.000 2.716 33 V HA 0.720 4.840 4.120 0.000 0.000 0.304 33 V C -0.336 175.738 176.094 -0.033 0.000 1.053 33 V CA -0.444 61.842 62.300 -0.023 0.000 0.984 33 V CB 1.875 33.689 31.823 -0.015 0.000 1.021 33 V HN 0.669 nan 8.190 nan 0.000 0.467 34 V N 1.075 120.988 119.914 -0.001 0.000 2.891 34 V HA 0.993 5.113 4.120 0.000 0.000 0.304 34 V C 0.020 176.339 176.094 0.375 0.000 1.171 34 V CA -0.125 62.164 62.300 -0.019 0.000 0.943 34 V CB 1.252 32.779 31.823 -0.494 0.000 1.037 34 V HN 1.201 nan 8.190 nan 0.000 0.427 35 G N 2.049 111.178 108.800 0.548 0.000 2.600 35 G HA2 0.628 4.588 3.960 0.000 0.000 0.293 35 G HA3 0.628 4.588 3.960 0.000 0.000 0.293 35 G C -1.291 173.718 174.900 0.182 0.000 1.408 35 G CA 0.067 45.425 45.100 0.430 0.000 0.782 35 G HN 0.892 nan 8.290 nan 0.000 0.482 36 D N -1.647 118.712 120.400 -0.069 0.000 2.559 36 D HA 0.170 4.810 4.640 0.000 0.000 0.234 36 D C 0.865 177.142 176.300 -0.038 0.000 1.226 36 D CA -0.696 53.241 54.000 -0.104 0.000 0.830 36 D CB 0.142 40.808 40.800 -0.223 0.000 1.028 36 D HN 0.461 nan 8.370 nan 0.000 0.492 37 R N 0.153 120.656 120.500 0.005 0.000 3.238 37 R HA -0.252 4.088 4.340 0.000 0.000 0.235 37 R C -0.310 175.986 176.300 -0.008 0.000 0.921 37 R CA 0.824 56.929 56.100 0.007 0.000 0.625 37 R CB -1.319 28.989 30.300 0.013 0.000 1.028 37 R HN 0.555 nan 8.270 nan 0.000 0.478 38 Q N -1.560 118.228 119.800 -0.020 0.000 2.052 38 Q HA 0.192 4.532 4.340 0.000 0.000 0.250 38 Q C 0.765 176.752 176.000 -0.023 0.000 0.851 38 Q CA 0.314 56.103 55.803 -0.023 0.000 1.029 38 Q CB 1.725 30.443 28.738 -0.033 0.000 1.274 38 Q HN 0.528 nan 8.270 nan 0.000 0.411 39 G N 1.530 110.322 108.800 -0.013 0.000 2.491 39 G HA2 -0.234 3.726 3.960 0.000 0.000 0.203 39 G HA3 -0.234 3.726 3.960 0.000 0.000 0.203 39 G C 0.138 175.037 174.900 -0.002 0.000 1.052 39 G CA -0.477 44.620 45.100 -0.006 0.000 0.675 39 G HN 0.204 nan 8.290 nan 0.000 0.504 40 R N 0.795 121.281 120.500 -0.023 0.000 2.254 40 R HA 0.603 4.943 4.340 0.000 0.000 0.318 40 R C -0.425 175.896 176.300 0.036 0.000 1.031 40 R CA 0.273 56.363 56.100 -0.016 0.000 0.905 40 R CB 1.193 31.442 30.300 -0.085 0.000 1.050 40 R HN 0.736 nan 8.270 nan 0.000 0.456 41 V N 0.321 120.294 119.914 0.099 0.000 3.147 41 V HA 0.837 4.957 4.120 0.000 0.000 0.299 41 V C -0.372 175.824 176.094 0.170 0.000 1.302 41 V CA -0.855 61.549 62.300 0.175 0.000 1.015 41 V CB 1.657 33.550 31.823 0.117 0.000 1.086 41 V HN 0.901 nan 8.190 nan 0.000 0.437 42 G N 0.534 109.446 108.800 0.187 0.000 2.788 42 G HA2 0.898 4.858 3.960 0.000 0.000 0.293 42 G HA3 0.898 4.858 3.960 0.000 0.000 0.293 42 G C -1.916 173.054 174.900 0.117 0.000 1.392 42 G CA -0.582 44.612 45.100 0.157 0.000 0.810 42 G HN 1.424 nan 8.290 nan 0.000 0.508 43 L N -1.111 120.198 121.223 0.143 0.000 2.653 43 L HA 0.763 5.103 4.340 0.000 0.000 0.257 43 L C -0.694 176.282 176.870 0.178 0.000 0.969 43 L CA -0.511 54.392 54.840 0.104 0.000 0.869 43 L CB 2.149 44.224 42.059 0.026 0.000 1.439 43 L HN 1.152 nan 8.230 nan 0.000 0.414 44 G N 1.603 110.480 108.800 0.128 0.000 2.682 44 G HA2 0.569 4.529 3.960 0.000 0.000 0.300 44 G HA3 0.569 4.529 3.960 0.000 0.000 0.300 44 G C -1.635 173.312 174.900 0.078 0.000 1.391 44 G CA -0.542 44.642 45.100 0.141 0.000 0.990 44 G HN 0.603 nan 8.290 nan 0.000 0.501 45 F N 1.346 121.280 119.950 -0.028 0.000 2.361 45 F HA 0.739 5.266 4.527 -0.000 0.000 0.364 45 F C 0.349 176.116 175.800 -0.055 0.000 1.120 45 F CA -1.756 56.218 58.000 -0.043 0.000 1.102 45 F CB 1.460 40.446 39.000 -0.022 0.000 1.183 45 F HN 0.524 nan 8.300 nan 0.000 0.476 46 G N 3.786 112.609 108.800 0.038 0.000 2.356 46 G HA2 0.582 4.542 3.960 0.000 0.000 0.322 46 G HA3 0.582 4.542 3.960 0.000 0.000 0.322 46 G C -1.332 173.647 174.900 0.132 0.000 1.125 46 G CA -1.127 44.000 45.100 0.046 0.000 0.885 46 G HN 0.629 nan 8.290 nan 0.000 0.467 47 K N 0.767 121.242 120.400 0.126 0.000 2.450 47 K HA 0.713 5.033 4.320 0.000 0.000 0.257 47 K C -0.262 176.427 176.600 0.148 0.000 0.953 47 K CA -0.242 56.144 56.287 0.166 0.000 0.844 47 K CB 2.248 34.854 32.500 0.177 0.000 1.103 47 K HN 0.712 nan 8.250 nan 0.000 0.429 48 A N 2.707 125.641 122.820 0.190 0.000 2.594 48 A HA 0.630 4.950 4.320 0.000 0.000 0.291 48 A C -2.514 175.242 177.584 0.285 0.000 1.105 48 A CA -1.362 50.781 52.037 0.176 0.000 0.694 48 A CB 1.193 20.273 19.000 0.133 0.000 1.291 48 A HN 0.512 nan 8.150 nan 0.000 0.410 49 P HA 0.208 nan 4.420 nan 0.000 0.255 49 P C -0.484 177.170 177.300 0.590 0.000 1.427 49 P CA 0.698 64.004 63.100 0.343 0.000 0.863 49 P CB 0.308 32.114 31.700 0.176 0.000 1.444 50 E N -1.368 119.038 120.200 0.344 0.000 2.380 50 E HA 0.090 4.440 4.350 0.000 0.000 0.281 50 E C 1.045 177.465 176.600 -0.299 0.000 0.999 50 E CA -0.724 55.633 56.400 -0.072 0.000 0.800 50 E CB 2.326 32.028 29.700 0.003 0.000 1.228 50 E HN -0.371 nan 8.360 nan 0.000 0.436 51 V N 2.593 122.214 119.914 -0.489 0.000 2.225 51 V HA -0.291 3.829 4.120 0.000 0.000 0.252 51 V C -1.009 174.980 176.094 -0.174 0.000 1.055 51 V CA 2.848 64.935 62.300 -0.355 0.000 1.032 51 V CB -1.500 30.162 31.823 -0.267 0.000 0.655 51 V HN 0.595 nan 8.190 nan 0.000 0.458 52 P HA -0.189 nan 4.420 nan 0.000 0.216 52 P C 1.942 179.220 177.300 -0.037 0.000 1.167 52 P CA 1.623 64.685 63.100 -0.064 0.000 0.914 52 P CB -0.161 31.511 31.700 -0.046 0.000 0.793 53 L N -0.820 120.389 121.223 -0.023 0.000 2.013 53 L HA -0.326 4.014 4.340 0.000 0.000 0.239 53 L C 2.400 179.293 176.870 0.039 0.000 1.100 53 L CA 2.939 57.791 54.840 0.020 0.000 0.826 53 L CB -2.047 40.045 42.059 0.055 0.000 0.921 53 L HN 0.030 nan 8.230 nan 0.000 0.445 54 A N -0.821 122.030 122.820 0.051 0.000 1.948 54 A HA -0.167 4.153 4.320 0.000 0.000 0.220 54 A C 2.289 179.903 177.584 0.050 0.000 1.177 54 A CA 2.036 54.121 52.037 0.080 0.000 0.636 54 A CB -0.848 18.207 19.000 0.092 0.000 0.815 54 A HN 0.297 nan 8.150 nan 0.000 0.449 55 V N 0.059 119.976 119.914 0.006 0.000 2.266 55 V HA -0.378 3.742 4.120 0.000 0.000 0.234 55 V C 2.541 178.639 176.094 0.007 0.000 1.008 55 V CA 2.490 64.787 62.300 -0.005 0.000 0.999 55 V CB -1.204 30.599 31.823 -0.033 0.000 0.650 55 V HN 0.709 nan 8.190 nan 0.000 0.477 56 Q N 0.207 120.006 119.800 -0.002 0.000 2.368 56 Q HA -0.189 4.151 4.340 0.000 0.000 0.210 56 Q C 1.932 177.952 176.000 0.033 0.000 0.982 56 Q CA 1.718 57.520 55.803 -0.002 0.000 0.884 56 Q CB -0.641 28.098 28.738 0.000 0.000 0.933 56 Q HN 0.707 nan 8.270 nan 0.000 0.460 57 K N 1.047 121.477 120.400 0.050 0.000 1.977 57 K HA -0.226 4.094 4.320 0.000 0.000 0.218 57 K C 2.049 178.725 176.600 0.126 0.000 1.051 57 K CA 1.602 57.926 56.287 0.062 0.000 0.953 57 K CB -0.462 32.108 32.500 0.116 0.000 0.727 57 K HN 0.196 nan 8.250 nan 0.000 0.445 58 A N 0.853 123.797 122.820 0.206 0.000 1.915 58 A HA -0.203 4.117 4.320 0.000 0.000 0.220 58 A C 2.415 180.097 177.584 0.165 0.000 1.198 58 A CA 2.520 54.713 52.037 0.259 0.000 0.647 58 A CB -1.831 17.235 19.000 0.112 0.000 0.825 58 A HN 0.693 nan 8.150 nan 0.000 0.456 59 G N -1.641 107.182 108.800 0.038 0.000 2.631 59 G HA2 -0.375 3.585 3.960 0.000 0.000 0.219 59 G HA3 -0.375 3.585 3.960 0.000 0.000 0.219 59 G C 1.465 176.322 174.900 -0.073 0.000 1.214 59 G CA 1.525 46.589 45.100 -0.061 0.000 0.785 59 G HN 0.529 nan 8.290 nan 0.000 0.596 60 Y N 0.690 120.865 120.300 -0.207 0.000 2.062 60 Y HA -0.279 4.271 4.550 0.000 0.000 0.276 60 Y C 2.855 178.584 175.900 -0.286 0.000 1.189 60 Y CA 2.131 60.056 58.100 -0.292 0.000 1.130 60 Y CB -0.668 37.519 38.460 -0.455 0.000 0.959 60 Y HN 0.327 nan 8.280 nan 0.000 0.499 61 Y N -1.073 119.305 120.300 0.130 0.000 2.114 61 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 61 Y C 2.616 178.547 175.900 0.051 0.000 1.165 61 Y CA 1.126 59.261 58.100 0.059 0.000 1.148 61 Y CB -1.440 37.004 38.460 -0.027 0.000 0.972 61 Y HN 0.169 nan 8.280 nan 0.000 0.504 62 A N 0.454 123.361 122.820 0.144 0.000 1.894 62 A HA -0.349 3.971 4.320 0.000 0.000 0.220 62 A C 2.258 179.877 177.584 0.058 0.000 1.237 62 A CA 2.710 54.776 52.037 0.049 0.000 0.660 62 A CB -0.704 18.225 19.000 -0.119 0.000 0.835 62 A HN 0.310 nan 8.150 nan 0.000 0.461 63 R N -0.379 120.119 120.500 -0.002 0.000 2.081 63 R HA -0.056 4.284 4.340 0.000 0.000 0.235 63 R C 2.399 178.754 176.300 0.092 0.000 1.131 63 R CA 1.575 57.705 56.100 0.050 0.000 0.960 63 R CB -0.566 29.707 30.300 -0.044 0.000 0.856 63 R HN 0.660 nan 8.270 nan 0.000 0.436 64 R N 0.067 120.630 120.500 0.105 0.000 2.082 64 R HA -0.106 4.234 4.340 0.000 0.000 0.234 64 R C 1.355 177.738 176.300 0.138 0.000 1.136 64 R CA 1.557 57.735 56.100 0.131 0.000 0.935 64 R CB -1.320 29.082 30.300 0.169 0.000 0.842 64 R HN 0.229 nan 8.270 nan 0.000 0.430 65 N N 1.012 119.816 118.700 0.173 0.000 2.482 65 N HA -0.025 4.715 4.740 0.000 0.000 0.220 65 N C -0.522 175.083 175.510 0.159 0.000 1.255 65 N CA 0.028 53.183 53.050 0.174 0.000 0.850 65 N CB 0.001 38.625 38.487 0.230 0.000 1.127 65 N HN 0.009 nan 8.380 nan 0.000 0.475 66 M N 1.107 120.792 119.600 0.142 0.000 2.200 66 M HA 0.207 4.687 4.480 0.000 0.000 0.355 66 M C -0.594 175.774 176.300 0.115 0.000 1.283 66 M CA -0.581 54.809 55.300 0.149 0.000 1.124 66 M CB 0.875 33.570 32.600 0.158 0.000 1.625 66 M HN -0.107 nan 8.290 nan 0.000 0.463 67 V N 1.424 121.403 119.914 0.109 0.000 2.686 67 V HA 0.562 4.682 4.120 0.000 0.000 0.306 67 V C -0.608 175.526 176.094 0.066 0.000 1.065 67 V CA -0.978 61.371 62.300 0.082 0.000 0.894 67 V CB 2.011 33.885 31.823 0.085 0.000 1.004 67 V HN 0.763 nan 8.190 nan 0.000 0.424 68 E N 3.022 123.250 120.200 0.046 0.000 2.133 68 E HA 0.503 4.853 4.350 0.000 0.000 0.274 68 E C -0.871 175.747 176.600 0.030 0.000 0.930 68 E CA -0.633 55.785 56.400 0.030 0.000 0.770 68 E CB 1.763 31.473 29.700 0.015 0.000 1.104 68 E HN 0.568 nan 8.360 nan 0.000 0.403 69 V N 7.185 127.115 119.914 0.027 0.000 2.326 69 V HA 0.242 4.362 4.120 0.000 0.000 0.249 69 V C -2.010 174.100 176.094 0.026 0.000 1.114 69 V CA -1.678 60.638 62.300 0.026 0.000 1.028 69 V CB -0.028 31.808 31.823 0.022 0.000 1.170 69 V HN 0.720 nan 8.190 nan 0.000 0.494 70 P HA 0.004 nan 4.420 nan 0.000 0.253 70 P C -0.250 177.076 177.300 0.043 0.000 1.159 70 P CA 0.683 63.805 63.100 0.037 0.000 0.779 70 P CB 0.361 32.089 31.700 0.047 0.000 0.745 71 L N 3.664 124.906 121.223 0.032 0.000 2.335 71 L HA 0.505 4.845 4.340 0.000 0.000 0.268 71 L C -0.495 176.393 176.870 0.030 0.000 1.016 71 L CA -0.557 54.302 54.840 0.032 0.000 0.805 71 L CB 1.593 43.665 42.059 0.020 0.000 1.311 71 L HN 0.218 nan 8.230 nan 0.000 0.456 72 Q N 2.782 122.601 119.800 0.030 0.000 2.878 72 Q HA 0.207 4.547 4.340 0.000 0.000 0.232 72 Q C -0.440 175.570 176.000 0.018 0.000 0.893 72 Q CA -0.049 55.768 55.803 0.023 0.000 0.742 72 Q CB 0.992 29.747 28.738 0.028 0.000 1.354 72 Q HN 0.945 nan 8.270 nan 0.000 0.466 73 N N 1.418 120.126 118.700 0.012 0.000 2.946 73 N HA -0.221 4.519 4.740 0.000 0.000 0.207 73 N C 0.348 175.863 175.510 0.009 0.000 0.906 73 N CA 0.879 53.934 53.050 0.009 0.000 1.035 73 N CB -0.460 38.033 38.487 0.009 0.000 0.998 73 N HN 0.862 nan 8.380 nan 0.000 0.595 74 G N -0.322 108.485 108.800 0.012 0.000 2.325 74 G HA2 0.203 4.163 3.960 0.000 0.000 0.214 74 G HA3 0.203 4.163 3.960 0.000 0.000 0.214 74 G C -0.290 174.618 174.900 0.014 0.000 1.087 74 G CA 0.454 45.560 45.100 0.011 0.000 0.811 74 G HN 0.897 nan 8.290 nan 0.000 0.486 75 T N -0.018 114.548 114.554 0.020 0.000 3.949 75 T HA 0.160 4.510 4.350 0.000 0.000 0.403 75 T C -0.035 174.690 174.700 0.043 0.000 0.951 75 T CA -0.400 61.714 62.100 0.024 0.000 1.017 75 T CB -0.403 68.478 68.868 0.021 0.000 1.277 75 T HN 0.873 nan 8.240 nan 0.000 0.434 76 I N 8.252 128.852 120.570 0.050 0.000 2.828 76 I HA 0.064 4.234 4.170 0.000 0.000 0.292 76 I C -0.454 175.753 176.117 0.149 0.000 1.206 76 I CA -1.174 60.188 61.300 0.103 0.000 1.420 76 I CB 0.881 38.923 38.000 0.070 0.000 1.368 76 I HN 0.596 nan 8.210 nan 0.000 0.556 77 P HA -0.222 nan 4.420 nan 0.000 0.218 77 P C 0.236 177.651 177.300 0.191 0.000 1.165 77 P CA 1.691 64.869 63.100 0.130 0.000 0.922 77 P CB -0.308 31.420 31.700 0.047 0.000 0.794 78 H N -0.722 118.352 119.070 0.008 0.000 2.551 78 H HA 0.444 5.000 4.556 0.000 0.000 0.358 78 H C 0.199 175.533 175.328 0.009 0.000 1.151 78 H CA -1.420 54.633 56.048 0.009 0.000 1.374 78 H CB 0.400 30.167 29.762 0.010 0.000 1.473 78 H HN 0.053 nan 8.280 nan 0.000 0.574 79 E N 1.370 121.609 120.200 0.065 0.000 2.302 79 E HA 0.468 4.818 4.350 0.000 0.000 0.255 79 E C -0.607 175.959 176.600 -0.056 0.000 1.099 79 E CA -0.929 55.466 56.400 -0.008 0.000 0.929 79 E CB 0.869 30.578 29.700 0.014 0.000 1.203 79 E HN 0.611 nan 8.360 nan 0.000 0.459 80 I N -3.238 117.303 120.570 -0.048 0.000 3.004 80 I HA 0.551 4.721 4.170 0.000 0.000 0.305 80 I C -1.516 174.589 176.117 -0.020 0.000 1.312 80 I CA -1.478 59.792 61.300 -0.049 0.000 0.992 80 I CB 1.954 39.901 38.000 -0.087 0.000 1.282 80 I HN 0.358 nan 8.210 nan 0.000 0.449 81 E N 2.809 123.006 120.200 -0.006 0.000 2.675 81 E HA 0.462 4.812 4.350 0.000 0.000 0.236 81 E C -0.768 175.848 176.600 0.025 0.000 1.059 81 E CA -0.659 55.747 56.400 0.011 0.000 0.775 81 E CB 1.446 31.155 29.700 0.014 0.000 1.356 81 E HN 0.611 nan 8.360 nan 0.000 0.403 82 V N 1.903 121.839 119.914 0.035 0.000 2.470 82 V HA 0.135 4.255 4.120 0.000 0.000 0.276 82 V C 0.036 176.194 176.094 0.108 0.000 1.040 82 V CA -0.198 62.146 62.300 0.073 0.000 1.008 82 V CB 1.119 32.994 31.823 0.088 0.000 0.990 82 V HN 0.584 nan 8.190 nan 0.000 0.477 83 E N 6.344 126.602 120.200 0.098 0.000 2.052 83 E HA 0.126 4.476 4.350 0.000 0.000 0.283 83 E C -1.120 175.564 176.600 0.139 0.000 1.071 83 E CA -0.243 56.211 56.400 0.091 0.000 0.851 83 E CB 0.802 30.529 29.700 0.044 0.000 1.066 83 E HN 0.687 nan 8.360 nan 0.000 0.396 84 F N 5.048 125.003 119.950 0.008 0.000 2.366 84 F HA 0.313 4.840 4.527 0.000 0.000 0.328 84 F C 1.006 176.811 175.800 0.007 0.000 1.180 84 F CA 0.253 58.260 58.000 0.012 0.000 1.232 84 F CB 0.012 39.030 39.000 0.030 0.000 1.513 84 F HN 0.697 nan 8.300 nan 0.000 0.540 85 G N 2.522 111.223 108.800 -0.164 0.000 2.692 85 G HA2 -0.470 3.490 3.960 0.000 0.000 0.339 85 G HA3 -0.470 3.490 3.960 0.000 0.000 0.339 85 G C 1.378 176.259 174.900 -0.032 0.000 1.226 85 G CA 0.798 45.807 45.100 -0.151 0.000 0.979 85 G HN 1.143 nan 8.290 nan 0.000 0.549 86 A N -0.428 122.379 122.820 -0.021 0.000 2.125 86 A HA 0.432 4.752 4.320 0.000 0.000 0.219 86 A C 1.397 179.035 177.584 0.090 0.000 1.156 86 A CA 2.270 54.328 52.037 0.034 0.000 0.671 86 A CB -0.256 18.762 19.000 0.030 0.000 0.794 86 A HN 1.529 nan 8.150 nan 0.000 0.459 87 S N -0.886 114.921 115.700 0.177 0.000 2.557 87 S HA 0.521 4.991 4.470 0.000 0.000 0.291 87 S C -0.670 174.038 174.600 0.181 0.000 1.116 87 S CA -0.740 57.566 58.200 0.176 0.000 0.992 87 S CB 1.916 65.237 63.200 0.201 0.000 1.028 87 S HN 0.360 nan 8.310 nan 0.000 0.484 88 K N 2.480 122.941 120.400 0.100 0.000 2.274 88 K HA 0.566 4.886 4.320 0.000 0.000 0.262 88 K C -1.361 175.267 176.600 0.047 0.000 0.961 88 K CA -0.629 55.707 56.287 0.080 0.000 0.833 88 K CB 0.721 33.253 32.500 0.054 0.000 1.102 88 K HN 0.424 nan 8.250 nan 0.000 0.436 89 I N 4.369 124.961 120.570 0.037 0.000 2.509 89 I HA 0.372 4.542 4.170 0.000 0.000 0.293 89 I C -0.945 175.173 176.117 0.002 0.000 1.020 89 I CA -0.866 60.437 61.300 0.005 0.000 1.088 89 I CB 1.966 39.951 38.000 -0.025 0.000 1.267 89 I HN 0.306 nan 8.210 nan 0.000 0.430 90 V N 7.178 127.090 119.914 -0.003 0.000 2.623 90 V HA 0.511 4.631 4.120 0.000 0.000 0.304 90 V C -0.414 175.676 176.094 -0.008 0.000 1.054 90 V CA -0.714 61.584 62.300 -0.004 0.000 0.882 90 V CB 2.582 34.406 31.823 0.002 0.000 1.002 90 V HN 0.605 nan 8.190 nan 0.000 0.424 91 L N 3.621 124.836 121.223 -0.013 0.000 2.354 91 L HA 0.811 5.151 4.340 0.000 0.000 0.269 91 L C -0.738 176.128 176.870 -0.007 0.000 1.005 91 L CA -0.504 54.329 54.840 -0.012 0.000 0.819 91 L CB 2.038 44.086 42.059 -0.018 0.000 1.311 91 L HN 0.689 nan 8.230 nan 0.000 0.423 92 K N 4.382 124.782 120.400 0.000 0.000 2.371 92 K HA 0.629 4.949 4.320 0.000 0.000 0.251 92 K C -2.742 173.864 176.600 0.010 0.000 0.934 92 K CA -2.171 54.121 56.287 0.008 0.000 0.798 92 K CB 2.308 34.814 32.500 0.010 0.000 1.204 92 K HN 0.393 nan 8.250 nan 0.000 0.427 93 P HA 0.178 nan 4.420 nan 0.000 0.280 93 P C -1.446 175.865 177.300 0.018 0.000 1.244 93 P CA -0.326 62.787 63.100 0.022 0.000 0.784 93 P CB 1.585 33.308 31.700 0.039 0.000 0.913 94 A N 2.517 125.345 122.820 0.014 0.000 2.384 94 A HA 0.735 5.055 4.320 0.000 0.000 0.312 94 A C 0.504 178.094 177.584 0.011 0.000 1.113 94 A CA -0.155 51.889 52.037 0.011 0.000 0.779 94 A CB 1.504 20.508 19.000 0.007 0.000 1.307 94 A HN 0.475 nan 8.150 nan 0.000 0.436 95 A N 0.614 123.439 122.820 0.009 0.000 1.971 95 A HA 0.555 4.875 4.320 0.000 0.000 0.200 95 A C -1.553 176.034 177.584 0.006 0.000 1.658 95 A CA 0.180 52.221 52.037 0.008 0.000 0.962 95 A CB -1.087 17.918 19.000 0.008 0.000 1.053 95 A HN 0.592 nan 8.150 nan 0.000 0.533 96 P HA 0.123 nan 4.420 nan 0.000 0.276 96 P C 1.251 178.553 177.300 0.003 0.000 1.264 96 P CA 0.853 63.955 63.100 0.004 0.000 0.815 96 P CB 0.081 31.783 31.700 0.003 0.000 1.121 97 G N -1.235 107.567 108.800 0.002 0.000 2.499 97 G HA2 -0.264 3.696 3.960 0.000 0.000 0.221 97 G HA3 -0.264 3.696 3.960 0.000 0.000 0.221 97 G C 0.877 175.779 174.900 0.002 0.000 1.109 97 G CA 1.586 46.687 45.100 0.002 0.000 0.749 97 G HN 0.569 nan 8.290 nan 0.000 0.568 98 T N -0.711 113.844 114.554 0.002 0.000 12.137 98 T HA -0.193 4.157 4.350 0.000 0.000 0.392 98 T C 1.276 175.977 174.700 0.002 0.000 1.476 98 T CA 2.694 64.796 62.100 0.003 0.000 2.238 98 T CB -1.391 67.480 68.868 0.004 0.000 2.663 98 T HN 2.035 nan 8.240 nan 0.000 0.680 99 G N -1.400 107.401 108.800 0.002 0.000 2.359 99 G HA2 0.316 4.276 3.960 0.000 0.000 0.314 99 G HA3 0.316 4.276 3.960 0.000 0.000 0.314 99 G C -1.290 173.610 174.900 -0.000 0.000 1.364 99 G CA -0.389 44.712 45.100 0.001 0.000 0.978 99 G HN 1.026 nan 8.290 nan 0.000 0.615 100 V N 1.922 121.835 119.914 -0.001 0.000 2.313 100 V HA 0.279 4.399 4.120 0.000 0.000 0.252 100 V C 0.295 176.387 176.094 -0.004 0.000 1.112 100 V CA -0.403 61.895 62.300 -0.003 0.000 0.984 100 V CB 0.227 32.048 31.823 -0.003 0.000 1.157 100 V HN 0.515 nan 8.190 nan 0.000 0.493 101 I N 4.106 124.673 120.570 -0.004 0.000 2.313 101 I HA 0.782 4.952 4.170 0.000 0.000 0.286 101 I C 0.434 176.547 176.117 -0.007 0.000 1.091 101 I CA 0.099 61.396 61.300 -0.005 0.000 1.216 101 I CB -0.226 37.772 38.000 -0.003 0.000 1.434 101 I HN 0.585 nan 8.210 nan 0.000 0.487 102 A N 4.263 127.078 122.820 -0.009 0.000 4.391 102 A HA 0.878 5.198 4.320 0.000 0.000 0.109 102 A C -0.295 177.281 177.584 -0.013 0.000 1.284 102 A CA 0.130 52.160 52.037 -0.011 0.000 2.301 102 A CB 0.429 19.420 19.000 -0.015 0.000 2.837 102 A HN 0.656 nan 8.150 nan 0.000 1.237 103 G N -2.652 106.138 108.800 -0.017 0.000 2.672 103 G HA2 0.666 4.626 3.960 0.000 0.000 0.292 103 G HA3 0.666 4.626 3.960 0.000 0.000 0.292 103 G C 0.833 175.719 174.900 -0.022 0.000 1.375 103 G CA 0.806 45.895 45.100 -0.018 0.000 0.890 103 G HN 1.953 nan 8.290 nan 0.000 0.476 104 A N -0.237 122.570 122.820 -0.022 0.000 1.941 104 A HA -0.212 4.108 4.320 0.000 0.000 0.233 104 A C 2.495 180.059 177.584 -0.034 0.000 1.649 104 A CA 3.071 55.093 52.037 -0.025 0.000 0.726 104 A CB -1.097 17.888 19.000 -0.025 0.000 0.843 104 A HN 1.095 nan 8.150 nan 0.000 0.511 105 V N 0.106 119.995 119.914 -0.042 0.000 2.231 105 V HA -0.128 3.992 4.120 0.000 0.000 0.240 105 V C 0.035 176.097 176.094 -0.054 0.000 1.039 105 V CA 2.367 64.632 62.300 -0.059 0.000 0.998 105 V CB -1.299 30.479 31.823 -0.075 0.000 0.639 105 V HN 0.392 nan 8.190 nan 0.000 0.451 106 P HA -0.233 nan 4.420 nan 0.000 0.217 106 P C 1.702 178.983 177.300 -0.030 0.000 1.158 106 P CA 1.905 64.981 63.100 -0.040 0.000 0.887 106 P CB -0.096 31.586 31.700 -0.031 0.000 0.792 107 R N -0.496 119.989 120.500 -0.025 0.000 2.092 107 R HA -0.140 4.200 4.340 0.000 0.000 0.226 107 R C 2.221 178.512 176.300 -0.016 0.000 1.140 107 R CA 1.971 58.060 56.100 -0.018 0.000 0.910 107 R CB -1.228 29.063 30.300 -0.015 0.000 0.822 107 R HN 0.028 nan 8.270 nan 0.000 0.433 108 A N 1.397 124.206 122.820 -0.019 0.000 1.909 108 A HA -0.293 4.027 4.320 0.000 0.000 0.221 108 A C 2.250 179.827 177.584 -0.012 0.000 1.223 108 A CA 2.155 54.182 52.037 -0.016 0.000 0.658 108 A CB -1.036 17.949 19.000 -0.024 0.000 0.831 108 A HN 0.634 nan 8.150 nan 0.000 0.462 109 I N -0.373 120.183 120.570 -0.024 0.000 2.069 109 I HA -0.282 3.888 4.170 0.000 0.000 0.237 109 I C 2.326 178.441 176.117 -0.004 0.000 1.053 109 I CA 1.987 63.276 61.300 -0.019 0.000 1.311 109 I CB -0.123 37.853 38.000 -0.041 0.000 1.030 109 I HN 0.402 nan 8.210 nan 0.000 0.398 110 L N 0.276 121.494 121.223 -0.009 0.000 2.109 110 L HA -0.143 4.197 4.340 0.000 0.000 0.207 110 L C 2.518 179.390 176.870 0.004 0.000 1.086 110 L CA 1.376 56.215 54.840 -0.002 0.000 0.760 110 L CB -1.162 40.892 42.059 -0.008 0.000 0.910 110 L HN 0.361 nan 8.230 nan 0.000 0.437 111 E N 0.674 120.875 120.200 0.002 0.000 2.085 111 E HA -0.217 4.133 4.350 0.000 0.000 0.194 111 E C 2.250 178.857 176.600 0.013 0.000 0.994 111 E CA 0.921 57.325 56.400 0.006 0.000 0.801 111 E CB -0.381 29.321 29.700 0.004 0.000 0.743 111 E HN 0.235 nan 8.360 nan 0.000 0.453 112 L N 1.023 122.257 121.223 0.018 0.000 1.934 112 L HA -0.306 4.034 4.340 0.000 0.000 0.227 112 L C 2.577 179.468 176.870 0.035 0.000 1.084 112 L CA 2.125 56.986 54.840 0.035 0.000 0.790 112 L CB -1.286 40.799 42.059 0.043 0.000 0.896 112 L HN 0.352 nan 8.230 nan 0.000 0.437 113 A N -0.768 122.072 122.820 0.034 0.000 1.969 113 A HA -0.213 4.107 4.320 0.000 0.000 0.223 113 A C 1.269 178.863 177.584 0.017 0.000 1.218 113 A CA 2.122 54.176 52.037 0.029 0.000 0.667 113 A CB -0.993 18.021 19.000 0.023 0.000 0.826 113 A HN 0.966 nan 8.150 nan 0.000 0.472 114 G N -2.332 106.476 108.800 0.013 0.000 2.328 114 G HA2 0.468 4.428 3.960 0.000 0.000 0.244 114 G HA3 0.468 4.428 3.960 0.000 0.000 0.244 114 G C -0.527 174.377 174.900 0.007 0.000 1.317 114 G CA -0.005 45.100 45.100 0.008 0.000 1.261 114 G HN 2.030 nan 8.290 nan 0.000 0.648 115 V N -2.592 117.326 119.914 0.006 0.000 3.236 115 V HA 0.917 5.037 4.120 0.000 0.000 0.287 115 V C -0.200 175.897 176.094 0.004 0.000 1.491 115 V CA 0.064 62.367 62.300 0.005 0.000 1.037 115 V CB 1.520 33.347 31.823 0.006 0.000 1.160 115 V HN 1.310 nan 8.190 nan 0.000 0.453 116 T N 0.823 115.380 114.554 0.004 0.000 3.684 116 T HA 0.296 4.646 4.350 0.000 0.000 0.317 116 T C -0.633 174.068 174.700 0.003 0.000 0.922 116 T CA 0.570 62.671 62.100 0.002 0.000 0.999 116 T CB -0.556 68.313 68.868 0.002 0.000 1.204 116 T HN 1.120 nan 8.240 nan 0.000 0.534 117 D N 1.557 121.959 120.400 0.004 0.000 2.846 117 D HA 0.337 4.977 4.640 0.000 0.000 0.279 117 D C -0.306 175.997 176.300 0.005 0.000 1.222 117 D CA -0.238 53.765 54.000 0.005 0.000 0.769 117 D CB 0.311 41.114 40.800 0.006 0.000 1.299 117 D HN 0.408 nan 8.370 nan 0.000 0.537 118 I N 0.243 120.815 120.570 0.003 0.000 2.908 118 I HA 0.411 4.581 4.170 0.000 0.000 0.300 118 I C -1.414 174.703 176.117 0.000 0.000 1.385 118 I CA -1.004 60.298 61.300 0.003 0.000 1.004 118 I CB 2.711 40.712 38.000 0.002 0.000 1.309 118 I HN 0.081 nan 8.210 nan 0.000 0.449 119 L N 2.718 123.941 121.223 -0.000 0.000 2.422 119 L HA 0.839 5.179 4.340 0.000 0.000 0.264 119 L C -0.574 176.294 176.870 -0.004 0.000 0.984 119 L CA -0.532 54.307 54.840 -0.002 0.000 0.819 119 L CB 2.090 44.149 42.059 0.001 0.000 1.330 119 L HN 0.463 nan 8.230 nan 0.000 0.410 120 T N 0.393 114.943 114.554 -0.006 0.000 2.868 120 T HA 0.567 4.917 4.350 0.000 0.000 0.306 120 T C -1.449 173.247 174.700 -0.007 0.000 1.224 120 T CA -0.562 61.533 62.100 -0.008 0.000 1.012 120 T CB 1.906 70.765 68.868 -0.014 0.000 1.221 120 T HN 0.461 nan 8.240 nan 0.000 0.499 121 K N 2.239 122.636 120.400 -0.005 0.000 2.316 121 K HA 0.569 4.889 4.320 0.000 0.000 0.251 121 K C -1.132 175.466 176.600 -0.003 0.000 0.934 121 K CA -0.761 55.525 56.287 -0.003 0.000 0.802 121 K CB 1.949 34.449 32.500 0.000 0.000 1.171 121 K HN 0.547 nan 8.250 nan 0.000 0.426 122 E N 2.192 122.391 120.200 -0.003 0.000 2.167 122 E HA 0.329 4.679 4.350 0.000 0.000 0.284 122 E C -0.786 175.818 176.600 0.006 0.000 1.016 122 E CA -0.316 56.084 56.400 -0.001 0.000 0.817 122 E CB 0.566 30.264 29.700 -0.003 0.000 1.080 122 E HN 0.155 nan 8.360 nan 0.000 0.397 123 L N 3.183 124.413 121.223 0.012 0.000 2.415 123 L HA 0.701 5.041 4.340 0.000 0.000 0.268 123 L C 0.480 177.365 176.870 0.024 0.000 0.984 123 L CA 0.051 54.901 54.840 0.016 0.000 0.853 123 L CB 0.570 42.638 42.059 0.015 0.000 1.215 123 L HN 0.710 nan 8.230 nan 0.000 0.419 124 G N 2.398 111.211 108.800 0.022 0.000 2.306 124 G HA2 -0.150 3.810 3.960 0.000 0.000 0.262 124 G HA3 -0.150 3.810 3.960 0.000 0.000 0.262 124 G C -0.544 174.372 174.900 0.027 0.000 1.263 124 G CA -0.256 44.861 45.100 0.028 0.000 1.088 124 G HN 0.481 nan 8.290 nan 0.000 0.489 125 S N 0.085 115.806 115.700 0.035 0.000 2.519 125 S HA 0.179 4.649 4.470 0.000 0.000 0.310 125 S C 1.342 175.960 174.600 0.030 0.000 1.201 125 S CA 0.491 58.710 58.200 0.031 0.000 1.179 125 S CB -0.171 63.053 63.200 0.040 0.000 1.104 125 S HN 0.679 nan 8.310 nan 0.000 0.527 126 R N 4.361 124.871 120.500 0.017 0.000 2.849 126 R HA 0.005 4.345 4.340 0.000 0.000 0.238 126 R C 0.591 176.894 176.300 0.004 0.000 1.403 126 R CA -0.147 55.958 56.100 0.008 0.000 1.303 126 R CB -0.516 29.785 30.300 0.002 0.000 1.191 126 R HN 0.668 nan 8.270 nan 0.000 0.533 127 N N 2.125 120.833 118.700 0.013 0.000 2.381 127 N HA -0.053 4.687 4.740 0.000 0.000 0.288 127 N C -1.889 173.618 175.510 -0.005 0.000 1.346 127 N CA -0.914 52.142 53.050 0.009 0.000 0.970 127 N CB 0.841 39.343 38.487 0.025 0.000 1.351 127 N HN 0.052 nan 8.380 nan 0.000 0.488 128 P HA -0.324 nan 4.420 nan 0.000 0.245 128 P C 1.547 178.812 177.300 -0.059 0.000 0.778 128 P CA 2.155 65.234 63.100 -0.035 0.000 1.113 128 P CB 0.008 31.691 31.700 -0.029 0.000 0.760 129 I N -1.664 118.866 120.570 -0.067 0.000 2.065 129 I HA -0.374 3.796 4.170 0.000 0.000 0.236 129 I C 2.386 178.443 176.117 -0.100 0.000 1.028 129 I CA 2.273 63.504 61.300 -0.115 0.000 1.299 129 I CB -1.364 36.577 38.000 -0.098 0.000 1.015 129 I HN 0.137 nan 8.210 nan 0.000 0.396 130 N N 1.522 120.229 118.700 0.012 0.000 2.073 130 N HA -0.251 4.489 4.740 0.000 0.000 0.199 130 N C 1.837 177.367 175.510 0.032 0.000 1.023 130 N CA 2.028 55.175 53.050 0.162 0.000 0.880 130 N CB -0.280 38.319 38.487 0.187 0.000 1.052 130 N HN 0.265 nan 8.380 nan 0.000 0.449 131 I N 1.376 121.933 120.570 -0.022 0.000 2.208 131 I HA -0.217 3.953 4.170 0.000 0.000 0.245 131 I C 2.370 178.357 176.117 -0.216 0.000 1.097 131 I CA 1.180 62.426 61.300 -0.090 0.000 1.363 131 I CB -1.540 36.432 38.000 -0.048 0.000 1.051 131 I HN 0.168 nan 8.210 nan 0.000 0.413 132 A N -0.040 122.659 122.820 -0.202 0.000 1.884 132 A HA -0.300 4.020 4.320 0.000 0.000 0.219 132 A C 2.336 179.713 177.584 -0.344 0.000 1.197 132 A CA 1.868 53.757 52.037 -0.247 0.000 0.637 132 A CB -1.364 17.476 19.000 -0.266 0.000 0.827 132 A HN 0.493 nan 8.150 nan 0.000 0.450 133 Y N -0.428 119.604 120.300 -0.447 0.000 2.274 133 Y HA -0.159 4.391 4.550 0.000 0.000 0.290 133 Y C 2.907 177.943 175.900 -1.441 0.000 1.145 133 Y CA 0.459 58.127 58.100 -0.721 0.000 1.203 133 Y CB -0.176 38.045 38.460 -0.397 0.000 0.984 133 Y HN 0.424 nan 8.280 nan 0.000 0.533 134 A N 0.136 121.928 122.820 -1.713 0.000 1.859 134 A HA -0.274 4.046 4.320 0.000 0.000 0.217 134 A C 2.198 179.564 177.584 -0.364 0.000 1.198 134 A CA 2.537 53.972 52.037 -1.003 0.000 0.629 134 A CB -1.392 17.420 19.000 -0.313 0.000 0.830 134 A HN 0.428 nan 8.150 nan 0.000 0.446 135 T N 0.583 114.973 114.554 -0.273 0.000 2.592 135 T HA -0.305 4.045 4.350 0.000 0.000 0.267 135 T C 1.955 176.603 174.700 -0.087 0.000 1.060 135 T CA 2.061 64.081 62.100 -0.135 0.000 1.167 135 T CB -0.453 68.344 68.868 -0.119 0.000 0.863 135 T HN 0.370 nan 8.240 nan 0.000 0.431 136 M N 0.979 120.530 119.600 -0.082 0.000 2.255 136 M HA -0.168 4.312 4.480 0.000 0.000 0.260 136 M C 2.421 178.739 176.300 0.030 0.000 1.069 136 M CA 1.871 57.185 55.300 0.024 0.000 1.089 136 M CB -1.518 31.184 32.600 0.171 0.000 1.269 136 M HN 0.205 nan 8.290 nan 0.000 0.434 137 E N 0.325 120.549 120.200 0.041 0.000 2.086 137 E HA -0.190 4.160 4.350 0.000 0.000 0.205 137 E C 1.925 178.555 176.600 0.049 0.000 1.027 137 E CA 2.447 58.903 56.400 0.093 0.000 0.830 137 E CB -0.595 29.232 29.700 0.212 0.000 0.751 137 E HN 0.442 nan 8.360 nan 0.000 0.456 138 A N 0.431 123.263 122.820 0.021 0.000 1.869 138 A HA -0.248 4.072 4.320 0.000 0.000 0.218 138 A C 2.472 180.043 177.584 -0.020 0.000 1.203 138 A CA 2.115 54.148 52.037 -0.007 0.000 0.638 138 A CB -1.203 17.783 19.000 -0.024 0.000 0.831 138 A HN 0.357 nan 8.150 nan 0.000 0.450 139 L N -1.165 120.050 121.223 -0.013 0.000 1.997 139 L HA -0.333 4.007 4.340 0.000 0.000 0.227 139 L C 2.807 179.680 176.870 0.004 0.000 1.087 139 L CA 2.532 57.368 54.840 -0.006 0.000 0.797 139 L CB -0.528 41.537 42.059 0.011 0.000 0.902 139 L HN 0.495 nan 8.230 nan 0.000 0.441 140 R N -0.465 120.049 120.500 0.024 0.000 2.096 140 R HA -0.170 4.170 4.340 0.000 0.000 0.240 140 R C 1.005 177.317 176.300 0.020 0.000 1.139 140 R CA 1.050 57.169 56.100 0.031 0.000 0.952 140 R CB -0.061 30.266 30.300 0.044 0.000 0.854 140 R HN 0.254 nan 8.270 nan 0.000 0.436 141 Q N -0.038 119.766 119.800 0.008 0.000 2.539 141 Q HA 0.170 4.510 4.340 0.000 0.000 0.268 141 Q C -0.471 175.510 176.000 -0.031 0.000 1.109 141 Q CA 1.034 56.835 55.803 -0.004 0.000 0.968 141 Q CB 0.255 28.980 28.738 -0.020 0.000 1.309 141 Q HN 0.252 nan 8.270 nan 0.000 0.497 142 L N 0.840 122.066 121.223 0.005 0.000 1.827 142 L HA -0.190 4.150 4.340 0.000 0.000 0.479 142 L C -0.731 176.223 176.870 0.140 0.000 1.002 142 L CA -0.004 54.887 54.840 0.086 0.000 1.221 142 L CB -0.762 41.164 42.059 -0.221 0.000 1.417 142 L HN 0.806 nan 8.230 nan 0.000 0.749 143 R N 1.550 122.158 120.500 0.180 0.000 2.837 143 R HA 0.469 4.809 4.340 0.000 0.000 0.245 143 R C -0.368 175.975 176.300 0.071 0.000 1.712 143 R CA -0.195 55.965 56.100 0.100 0.000 1.539 143 R CB 0.815 31.154 30.300 0.065 0.000 1.490 143 R HN 0.644 nan 8.270 nan 0.000 0.667 144 T N 1.287 115.883 114.554 0.069 0.000 0.542 144 T HA -0.195 4.155 4.350 0.000 0.000 0.774 144 T C 1.188 175.875 174.700 -0.022 0.000 0.992 144 T CA 1.142 63.254 62.100 0.020 0.000 4.076 144 T CB 0.172 69.050 68.868 0.016 0.000 2.303 144 T HN 0.684 nan 8.240 nan 0.000 0.398 145 K N 1.853 122.225 120.400 -0.047 0.000 2.173 145 K HA -0.174 4.146 4.320 0.000 0.000 0.207 145 K C 2.399 178.977 176.600 -0.037 0.000 1.046 145 K CA 2.046 58.295 56.287 -0.064 0.000 0.929 145 K CB -0.487 31.982 32.500 -0.052 0.000 0.720 145 K HN 0.713 nan 8.250 nan 0.000 0.453 146 A N 1.733 124.541 122.820 -0.020 0.000 1.848 146 A HA -0.288 4.032 4.320 0.000 0.000 0.217 146 A C 1.844 179.423 177.584 -0.009 0.000 1.220 146 A CA 2.249 54.279 52.037 -0.011 0.000 0.645 146 A CB -1.077 17.921 19.000 -0.003 0.000 0.842 146 A HN 0.428 nan 8.150 nan 0.000 0.451 147 D N -0.462 119.937 120.400 -0.003 0.000 2.172 147 D HA -0.142 4.498 4.640 0.000 0.000 0.196 147 D C 2.074 178.370 176.300 -0.005 0.000 0.999 147 D CA 1.512 55.514 54.000 0.003 0.000 0.856 147 D CB -0.495 40.315 40.800 0.016 0.000 0.934 147 D HN 0.185 nan 8.370 nan 0.000 0.453 148 V N 1.757 121.658 119.914 -0.022 0.000 2.226 148 V HA -0.299 3.821 4.120 0.000 0.000 0.254 148 V C 2.528 178.611 176.094 -0.018 0.000 1.065 148 V CA 1.975 64.255 62.300 -0.034 0.000 1.039 148 V CB -0.406 31.383 31.823 -0.057 0.000 0.653 148 V HN 0.179 nan 8.190 nan 0.000 0.450 149 E N -0.490 119.699 120.200 -0.018 0.000 2.058 149 E HA -0.244 4.106 4.350 0.000 0.000 0.194 149 E C 2.281 178.878 176.600 -0.005 0.000 0.997 149 E CA 1.230 57.624 56.400 -0.011 0.000 0.801 149 E CB -0.575 29.119 29.700 -0.010 0.000 0.746 149 E HN 0.348 nan 8.360 nan 0.000 0.450 150 R N 1.088 121.586 120.500 -0.003 0.000 2.224 150 R HA -0.185 4.155 4.340 0.000 0.000 0.255 150 R C 2.249 178.551 176.300 0.003 0.000 1.130 150 R CA 1.728 57.829 56.100 0.002 0.000 0.957 150 R CB -1.085 29.218 30.300 0.006 0.000 0.907 150 R HN 0.289 nan 8.270 nan 0.000 0.446 151 L N -0.443 120.782 121.223 0.004 0.000 2.354 151 L HA 0.043 4.383 4.340 0.000 0.000 0.212 151 L C 2.415 179.286 176.870 0.002 0.000 1.091 151 L CA 0.596 55.439 54.840 0.005 0.000 0.828 151 L CB -0.358 41.706 42.059 0.008 0.000 0.973 151 L HN 0.165 nan 8.230 nan 0.000 0.461 152 R N 1.688 122.188 120.500 -0.001 0.000 2.094 152 R HA -0.159 4.181 4.340 0.000 0.000 0.239 152 R C 1.398 177.697 176.300 -0.002 0.000 1.137 152 R CA 1.633 57.732 56.100 -0.002 0.000 0.943 152 R CB -0.472 29.824 30.300 -0.006 0.000 0.850 152 R HN 0.157 nan 8.270 nan 0.000 0.433 153 K N -1.030 119.369 120.400 -0.002 0.000 2.545 153 K HA 0.300 4.620 4.320 0.000 0.000 0.269 153 K C 0.015 176.615 176.600 0.000 0.000 1.071 153 K CA 0.510 56.796 56.287 -0.001 0.000 0.919 153 K CB -0.136 32.363 32.500 -0.002 0.000 1.169 153 K HN 0.396 nan 8.250 nan 0.000 0.493 154 G N 0.000 108.800 108.800 0.000 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.101 45.100 0.001 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925