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 2ri4_1_D DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TGFWGKVKVD EVGAEALGRL LVVYPWTQRF FEHFGDLSSA DATA SEQUENCE DAVMNNAKVK AHGKKVLDSF SNGMKHLDDL KGTFAQLSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARHHGSE FTPLLQAEFQ KVVAGVANAL AHRY 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.281 176.300 -0.031 0.000 1.140 2 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 2 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 3 L N 0.921 122.123 121.223 -0.034 0.000 2.620 3 L HA 0.372 4.682 4.340 -0.050 0.000 0.261 3 L C -0.013 176.834 176.870 -0.039 0.000 0.978 3 L CA 0.244 55.055 54.840 -0.049 0.000 0.897 3 L CB 1.866 43.886 42.059 -0.065 0.000 1.207 3 L HN 0.186 nan 8.230 nan 0.000 0.425 4 T N 1.384 115.917 114.554 -0.036 0.000 2.802 4 T HA 0.301 4.621 4.350 -0.050 0.000 0.305 4 T C 1.524 176.208 174.700 -0.028 0.000 1.053 4 T CA 0.677 62.761 62.100 -0.027 0.000 1.058 4 T CB 1.249 70.103 68.868 -0.023 0.000 0.988 4 T HN 0.685 nan 8.240 nan 0.000 0.539 5 A N 2.077 124.885 122.820 -0.020 0.000 1.933 5 A HA -0.047 4.243 4.320 -0.050 0.000 0.218 5 A C 2.281 179.856 177.584 -0.015 0.000 1.175 5 A CA 1.813 53.840 52.037 -0.016 0.000 0.628 5 A CB -0.771 18.223 19.000 -0.009 0.000 0.814 5 A HN 0.977 nan 8.150 nan 0.000 0.444 6 E N -0.772 119.419 120.200 -0.015 0.000 2.106 6 E HA -0.202 4.118 4.350 -0.050 0.000 0.192 6 E C 1.901 178.488 176.600 -0.021 0.000 0.984 6 E CA 1.231 57.623 56.400 -0.013 0.000 0.806 6 E CB -0.106 29.587 29.700 -0.012 0.000 0.750 6 E HN 0.771 nan 8.360 nan 0.000 0.458 7 E N 0.524 120.704 120.200 -0.034 0.000 2.338 7 E HA -0.123 4.197 4.350 -0.050 0.000 0.197 7 E C 1.794 178.351 176.600 -0.071 0.000 1.007 7 E CA 0.624 56.991 56.400 -0.054 0.000 0.849 7 E CB 0.229 29.892 29.700 -0.061 0.000 0.774 7 E HN 0.004 nan 8.360 nan 0.000 0.506 8 K N -0.490 119.878 120.400 -0.053 0.000 2.211 8 K HA 0.070 4.360 4.320 -0.050 0.000 0.201 8 K C 1.692 178.274 176.600 -0.029 0.000 1.052 8 K CA 0.541 56.793 56.287 -0.059 0.000 0.973 8 K CB 0.145 32.619 32.500 -0.042 0.000 0.766 8 K HN 0.058 nan 8.250 nan 0.000 0.466 9 A N 1.580 124.399 122.820 -0.002 0.000 2.037 9 A HA -0.098 4.191 4.320 -0.050 0.000 0.200 9 A C 1.995 179.621 177.584 0.070 0.000 1.230 9 A CA 2.022 54.079 52.037 0.033 0.000 0.695 9 A CB -1.418 17.601 19.000 0.030 0.000 0.883 9 A HN 0.358 nan 8.150 nan 0.000 0.502 10 A N -1.937 120.929 122.820 0.076 0.000 1.534 10 A HA -0.355 3.935 4.320 -0.050 0.000 0.355 10 A C 2.126 179.831 177.584 0.203 0.000 4.590 10 A CA 3.592 55.695 52.037 0.110 0.000 1.005 10 A CB -1.769 17.252 19.000 0.034 0.000 0.635 10 A HN 1.122 nan 8.150 nan 0.000 0.506 11 V N -1.554 118.407 119.914 0.079 0.000 2.809 11 V HA -0.102 3.988 4.120 -0.050 0.000 0.256 11 V C 2.513 178.745 176.094 0.230 0.000 1.080 11 V CA 2.474 64.796 62.300 0.036 0.000 1.102 11 V CB -0.353 31.116 31.823 -0.590 0.000 0.705 11 V HN 0.812 nan 8.190 nan 0.000 0.475 12 T N -0.837 113.815 114.554 0.164 0.000 2.976 12 T HA 0.077 4.396 4.350 -0.050 0.000 0.257 12 T C 1.707 176.578 174.700 0.285 0.000 1.051 12 T CA 1.163 63.389 62.100 0.209 0.000 1.141 12 T CB -0.057 68.867 68.868 0.093 0.000 0.881 12 T HN 0.565 nan 8.240 nan 0.000 0.461 13 G N 0.670 109.616 108.800 0.242 0.000 2.616 13 G HA2 -0.132 3.798 3.960 -0.050 0.000 0.215 13 G HA3 -0.132 3.798 3.960 -0.050 0.000 0.215 13 G C 1.219 176.274 174.900 0.258 0.000 1.284 13 G CA 0.727 45.952 45.100 0.208 0.000 0.823 13 G HN 0.451 nan 8.290 nan 0.000 0.569 14 F N 0.258 120.315 119.950 0.179 0.000 2.076 14 F HA -0.273 4.224 4.527 -0.050 0.000 0.294 14 F C 2.213 178.148 175.800 0.224 0.000 1.078 14 F CA 2.438 60.546 58.000 0.181 0.000 1.247 14 F CB -0.196 38.985 39.000 0.302 0.000 0.984 14 F HN 0.358 nan 8.300 nan 0.000 0.491 15 W N 0.909 122.400 121.300 0.318 0.000 2.632 15 W HA -0.012 4.618 4.660 -0.050 0.000 0.248 15 W C 1.553 178.081 176.519 0.016 0.000 1.259 15 W CA 0.975 58.462 57.345 0.237 0.000 1.288 15 W CB -0.504 29.213 29.460 0.427 0.000 1.136 15 W HN 0.196 nan 8.180 nan 0.000 0.640 16 G N 0.407 109.171 108.800 -0.060 0.000 3.502 16 G HA2 -0.001 3.929 3.960 -0.050 0.000 0.267 16 G HA3 -0.001 3.929 3.960 -0.050 0.000 0.267 16 G C 1.077 175.844 174.900 -0.222 0.000 1.090 16 G CA -0.267 44.739 45.100 -0.156 0.000 0.795 16 G HN 0.127 nan 8.290 nan 0.000 0.535 17 K N -0.222 119.973 120.400 -0.341 0.000 2.367 17 K HA 0.239 4.528 4.320 -0.050 0.000 0.194 17 K C 0.546 176.964 176.600 -0.303 0.000 1.027 17 K CA -0.107 55.984 56.287 -0.326 0.000 1.075 17 K CB 0.968 33.222 32.500 -0.409 0.000 0.845 17 K HN 0.136 nan 8.250 nan 0.000 0.529 18 V N 1.890 121.518 119.914 -0.476 0.000 2.775 18 V HA 0.052 4.142 4.120 -0.050 0.000 0.299 18 V C 0.511 176.328 176.094 -0.462 0.000 1.062 18 V CA -0.246 61.770 62.300 -0.474 0.000 1.063 18 V CB 1.248 32.595 31.823 -0.793 0.000 0.994 18 V HN 0.000 nan 8.190 nan 0.000 0.483 19 K N 3.263 123.386 120.400 -0.463 0.000 3.192 19 K HA 0.202 4.492 4.320 -0.050 0.000 0.269 19 K C 1.030 177.417 176.600 -0.355 0.000 1.270 19 K CA -0.001 56.053 56.287 -0.388 0.000 1.249 19 K CB -0.381 31.872 32.500 -0.411 0.000 1.528 19 K HN 0.515 nan 8.250 nan 0.000 0.360 20 V N 1.110 120.794 119.914 -0.383 0.000 2.295 20 V HA -0.449 3.641 4.120 -0.050 0.000 0.261 20 V C 1.765 177.766 176.094 -0.155 0.000 1.097 20 V CA 2.829 64.948 62.300 -0.302 0.000 1.100 20 V CB -0.098 31.571 31.823 -0.256 0.000 0.737 20 V HN 0.761 nan 8.190 nan 0.000 0.458 21 D N -1.574 118.746 120.400 -0.134 0.000 2.103 21 D HA -0.176 4.434 4.640 -0.050 0.000 0.199 21 D C 1.818 178.071 176.300 -0.079 0.000 0.978 21 D CA 1.818 55.772 54.000 -0.078 0.000 0.829 21 D CB -0.571 40.188 40.800 -0.067 0.000 0.981 21 D HN 0.722 nan 8.370 nan 0.000 0.464 22 E N 0.738 120.863 120.200 -0.124 0.000 1.996 22 E HA -0.125 4.195 4.350 -0.050 0.000 0.197 22 E C 2.389 178.955 176.600 -0.057 0.000 1.002 22 E CA 1.405 57.746 56.400 -0.098 0.000 0.840 22 E CB -0.262 29.352 29.700 -0.144 0.000 0.786 22 E HN 0.010 nan 8.360 nan 0.000 0.469 23 V N 0.911 120.751 119.914 -0.122 0.000 2.351 23 V HA -0.425 3.664 4.120 -0.050 0.000 0.245 23 V C 2.198 178.290 176.094 -0.004 0.000 1.059 23 V CA 2.354 64.633 62.300 -0.035 0.000 1.105 23 V CB -1.748 29.950 31.823 -0.208 0.000 0.845 23 V HN 0.638 nan 8.190 nan 0.000 0.477 24 G N -0.997 107.786 108.800 -0.029 0.000 2.480 24 G HA2 -0.181 3.749 3.960 -0.050 0.000 0.216 24 G HA3 -0.181 3.749 3.960 -0.050 0.000 0.216 24 G C 1.742 176.659 174.900 0.028 0.000 1.200 24 G CA 1.875 46.983 45.100 0.013 0.000 0.782 24 G HN 0.919 nan 8.290 nan 0.000 0.554 25 A N 0.691 123.522 122.820 0.018 0.000 1.927 25 A HA -0.195 4.095 4.320 -0.050 0.000 0.220 25 A C 2.199 179.791 177.584 0.013 0.000 1.185 25 A CA 2.388 54.437 52.037 0.020 0.000 0.639 25 A CB -0.605 18.398 19.000 0.004 0.000 0.820 25 A HN 0.560 nan 8.150 nan 0.000 0.451 26 E N -0.448 119.760 120.200 0.014 0.000 2.028 26 E HA -0.072 4.248 4.350 -0.050 0.000 0.191 26 E C 2.223 178.819 176.600 -0.007 0.000 0.988 26 E CA 1.039 57.441 56.400 0.003 0.000 0.799 26 E CB -0.342 29.371 29.700 0.022 0.000 0.755 26 E HN 0.518 nan 8.360 nan 0.000 0.447 27 A N 1.783 124.605 122.820 0.004 0.000 1.915 27 A HA -0.248 4.041 4.320 -0.050 0.000 0.220 27 A C 2.263 179.851 177.584 0.007 0.000 1.198 27 A CA 1.699 53.739 52.037 0.005 0.000 0.647 27 A CB -0.908 18.099 19.000 0.011 0.000 0.825 27 A HN 0.461 nan 8.150 nan 0.000 0.456 28 L N -1.199 120.032 121.223 0.012 0.000 2.179 28 L HA -0.043 4.267 4.340 -0.050 0.000 0.208 28 L C 2.518 179.353 176.870 -0.057 0.000 1.096 28 L CA 1.606 56.442 54.840 -0.006 0.000 0.779 28 L CB -1.152 40.925 42.059 0.031 0.000 0.922 28 L HN 0.502 nan 8.230 nan 0.000 0.443 29 G N -0.218 108.557 108.800 -0.042 0.000 2.434 29 G HA2 -0.239 3.690 3.960 -0.050 0.000 0.214 29 G HA3 -0.239 3.690 3.960 -0.050 0.000 0.214 29 G C 1.621 176.477 174.900 -0.073 0.000 1.202 29 G CA 0.311 45.378 45.100 -0.056 0.000 0.788 29 G HN 0.264 nan 8.290 nan 0.000 0.539 30 R N -0.319 120.140 120.500 -0.068 0.000 2.122 30 R HA -0.159 4.150 4.340 -0.050 0.000 0.236 30 R C 2.497 178.733 176.300 -0.107 0.000 1.129 30 R CA 1.613 57.659 56.100 -0.091 0.000 0.925 30 R CB -1.030 29.227 30.300 -0.071 0.000 0.850 30 R HN 0.350 nan 8.270 nan 0.000 0.431 31 L N 1.399 122.604 121.223 -0.031 0.000 2.054 31 L HA -0.246 4.064 4.340 -0.050 0.000 0.220 31 L C 2.017 178.858 176.870 -0.048 0.000 1.081 31 L CA 1.849 56.717 54.840 0.047 0.000 0.780 31 L CB -0.498 41.603 42.059 0.069 0.000 0.893 31 L HN 0.229 nan 8.230 nan 0.000 0.438 32 L N -2.401 118.763 121.223 -0.099 0.000 2.131 32 L HA -0.116 4.194 4.340 -0.050 0.000 0.206 32 L C 2.345 179.127 176.870 -0.147 0.000 1.087 32 L CA 0.735 55.500 54.840 -0.124 0.000 0.767 32 L CB -0.418 41.560 42.059 -0.134 0.000 0.917 32 L HN 0.136 nan 8.230 nan 0.000 0.441 33 V N -0.575 119.250 119.914 -0.148 0.000 2.255 33 V HA -0.196 3.893 4.120 -0.050 0.000 0.243 33 V C 2.414 178.367 176.094 -0.236 0.000 1.038 33 V CA 1.322 63.530 62.300 -0.152 0.000 1.008 33 V CB -0.031 31.720 31.823 -0.121 0.000 0.645 33 V HN 0.153 nan 8.190 nan 0.000 0.449 34 V N -1.147 118.555 119.914 -0.354 0.000 2.469 34 V HA -0.210 3.880 4.120 -0.050 0.000 0.251 34 V C 0.872 176.415 176.094 -0.918 0.000 1.064 34 V CA 1.594 63.511 62.300 -0.639 0.000 1.066 34 V CB -0.802 30.530 31.823 -0.818 0.000 0.667 34 V HN 0.655 nan 8.190 nan 0.000 0.461 35 Y N -1.287 118.797 120.300 -0.359 0.000 2.658 35 Y HA 0.402 4.933 4.550 -0.031 0.000 0.362 35 Y C -1.800 173.504 175.900 -0.993 0.000 1.017 35 Y CA -3.101 54.478 58.100 -0.868 0.000 1.134 35 Y CB 0.289 38.114 38.460 -1.059 0.000 1.144 35 Y HN 0.160 nan 8.280 nan 0.000 0.655 36 P HA -0.230 nan 4.420 nan 0.000 0.218 36 P C 1.270 178.547 177.300 -0.039 0.000 1.146 36 P CA 1.992 65.019 63.100 -0.120 0.000 0.820 36 P CB -0.061 31.666 31.700 0.044 0.000 0.778 37 W N -0.284 121.095 121.300 0.131 0.000 2.519 37 W HA -0.050 4.586 4.660 -0.040 0.000 0.266 37 W C 1.664 178.294 176.519 0.185 0.000 1.253 37 W CA 1.395 58.802 57.345 0.103 0.000 1.274 37 W CB -2.457 27.058 29.460 0.092 0.000 1.114 37 W HN -0.075 nan 8.180 nan 0.000 0.596 38 T N -1.289 113.133 114.554 -0.219 0.000 2.946 38 T HA -0.262 4.058 4.350 -0.050 0.000 0.271 38 T C 1.521 176.467 174.700 0.410 0.000 1.104 38 T CA 1.723 63.963 62.100 0.234 0.000 1.114 38 T CB -0.617 68.248 68.868 -0.005 0.000 0.867 38 T HN 0.499 nan 8.240 nan 0.000 0.513 39 Q N 0.216 120.111 119.800 0.159 0.000 2.226 39 Q HA -0.029 4.280 4.340 -0.050 0.000 0.204 39 Q C 2.607 178.640 176.000 0.055 0.000 0.975 39 Q CA 0.688 56.570 55.803 0.132 0.000 0.866 39 Q CB -0.152 28.608 28.738 0.036 0.000 0.915 39 Q HN 0.572 nan 8.270 nan 0.000 0.440 40 R N 0.449 120.896 120.500 -0.088 0.000 2.127 40 R HA -0.156 4.154 4.340 -0.050 0.000 0.228 40 R C 2.048 178.090 176.300 -0.429 0.000 1.125 40 R CA 1.793 57.683 56.100 -0.349 0.000 0.904 40 R CB -0.688 29.205 30.300 -0.678 0.000 0.831 40 R HN 0.266 nan 8.270 nan 0.000 0.431 41 F N -0.221 119.571 119.950 -0.263 0.000 2.354 41 F HA -0.199 4.295 4.527 -0.056 0.000 0.300 41 F C 0.882 176.030 175.800 -1.086 0.000 1.052 41 F CA 0.803 58.450 58.000 -0.590 0.000 1.425 41 F CB -0.350 38.241 39.000 -0.682 0.000 1.095 41 F HN 0.041 nan 8.300 nan 0.000 0.560 42 F N -0.840 118.891 119.950 -0.365 0.000 2.679 42 F HA 0.271 4.765 4.527 -0.055 0.000 0.354 42 F C 1.221 176.661 175.800 -0.601 0.000 1.423 42 F CA -0.790 56.690 58.000 -0.868 0.000 1.141 42 F CB -0.349 38.045 39.000 -1.009 0.000 1.168 42 F HN -0.122 nan 8.300 nan 0.000 0.530 43 E N 0.396 120.403 120.200 -0.322 0.000 2.152 43 E HA -0.162 4.158 4.350 -0.050 0.000 0.192 43 E C 2.047 178.627 176.600 -0.034 0.000 0.983 43 E CA 1.042 57.370 56.400 -0.121 0.000 0.818 43 E CB -0.148 29.512 29.700 -0.067 0.000 0.758 43 E HN 0.717 nan 8.360 nan 0.000 0.467 44 H N -1.205 117.915 119.070 0.082 0.000 2.518 44 H HA -0.078 4.448 4.556 -0.050 0.000 0.289 44 H C 1.150 176.696 175.328 0.364 0.000 1.051 44 H CA 0.470 56.630 56.048 0.186 0.000 1.280 44 H CB -0.362 29.507 29.762 0.178 0.000 1.380 44 H HN 0.074 nan 8.280 nan 0.000 0.566 45 F N 2.195 122.187 119.950 0.070 0.000 2.795 45 F HA 0.222 4.720 4.527 -0.048 0.000 0.303 45 F C 1.873 177.716 175.800 0.072 0.000 1.186 45 F CA 0.425 58.492 58.000 0.112 0.000 1.415 45 F CB -0.613 38.425 39.000 0.063 0.000 1.106 45 F HN 0.551 nan 8.300 nan 0.000 0.558 46 G N 0.285 109.231 108.800 0.244 0.000 2.509 46 G HA2 -0.305 3.625 3.960 -0.050 0.000 0.256 46 G HA3 -0.305 3.625 3.960 -0.050 0.000 0.256 46 G C -0.386 174.579 174.900 0.109 0.000 1.152 46 G CA -0.081 45.105 45.100 0.143 0.000 0.951 46 G HN 0.304 nan 8.290 nan 0.000 0.559 47 D N 1.333 121.782 120.400 0.081 0.000 2.383 47 D HA 0.469 5.078 4.640 -0.050 0.000 0.252 47 D C 1.011 177.344 176.300 0.055 0.000 1.166 47 D CA 0.092 54.126 54.000 0.056 0.000 0.879 47 D CB 0.347 41.170 40.800 0.039 0.000 1.164 47 D HN 0.647 nan 8.370 nan 0.000 0.462 48 L N 2.458 123.704 121.223 0.039 0.000 3.393 48 L HA 0.202 4.512 4.340 -0.050 0.000 0.319 48 L C 1.602 178.479 176.870 0.012 0.000 1.309 48 L CA -0.457 54.398 54.840 0.024 0.000 0.962 48 L CB 0.301 42.373 42.059 0.022 0.000 1.391 48 L HN 0.161 nan 8.230 nan 0.000 0.607 49 S N 0.173 115.881 115.700 0.013 0.000 2.420 49 S HA -0.105 4.334 4.470 -0.050 0.000 0.237 49 S C 1.032 175.633 174.600 0.001 0.000 1.023 49 S CA 1.427 59.632 58.200 0.008 0.000 0.991 49 S CB -0.144 63.061 63.200 0.009 0.000 0.792 49 S HN 0.736 nan 8.310 nan 0.000 0.488 50 S N -1.167 114.531 115.700 -0.003 0.000 2.671 50 S HA 0.798 5.238 4.470 -0.050 0.000 0.277 50 S C 0.728 175.317 174.600 -0.019 0.000 1.165 50 S CA -0.329 57.865 58.200 -0.010 0.000 0.822 50 S CB 1.238 64.434 63.200 -0.008 0.000 1.150 50 S HN 0.091 nan 8.310 nan 0.000 0.479 51 A N 1.362 124.166 122.820 -0.025 0.000 1.849 51 A HA -0.100 4.189 4.320 -0.050 0.000 0.217 51 A C 1.695 179.262 177.584 -0.029 0.000 1.202 51 A CA 2.252 54.268 52.037 -0.034 0.000 0.629 51 A CB -1.506 17.471 19.000 -0.037 0.000 0.834 51 A HN 0.898 nan 8.150 nan 0.000 0.447 52 D N -0.044 120.342 120.400 -0.023 0.000 2.097 52 D HA -0.061 4.549 4.640 -0.050 0.000 0.195 52 D C 2.296 178.588 176.300 -0.013 0.000 0.989 52 D CA 1.536 55.525 54.000 -0.019 0.000 0.827 52 D CB -0.674 40.116 40.800 -0.017 0.000 0.966 52 D HN 0.431 nan 8.370 nan 0.000 0.456 53 A N 1.129 123.944 122.820 -0.008 0.000 1.884 53 A HA -0.209 4.081 4.320 -0.050 0.000 0.219 53 A C 2.595 180.180 177.584 0.002 0.000 1.197 53 A CA 1.794 53.831 52.037 -0.000 0.000 0.637 53 A CB -1.001 18.003 19.000 0.006 0.000 0.827 53 A HN 0.165 nan 8.150 nan 0.000 0.450 54 V N -0.302 119.609 119.914 -0.004 0.000 2.469 54 V HA -0.294 3.796 4.120 -0.050 0.000 0.251 54 V C 2.614 178.702 176.094 -0.011 0.000 1.064 54 V CA 2.052 64.349 62.300 -0.005 0.000 1.066 54 V CB -0.684 31.125 31.823 -0.024 0.000 0.667 54 V HN 0.513 nan 8.190 nan 0.000 0.461 55 M N -0.360 119.230 119.600 -0.018 0.000 2.216 55 M HA 0.029 4.479 4.480 -0.050 0.000 0.264 55 M C 1.603 177.894 176.300 -0.014 0.000 1.080 55 M CA 1.246 56.534 55.300 -0.021 0.000 1.153 55 M CB -1.225 31.359 32.600 -0.027 0.000 1.356 55 M HN 0.362 nan 8.290 nan 0.000 0.432 56 N N 1.029 119.722 118.700 -0.012 0.000 2.313 56 N HA -0.008 4.701 4.740 -0.050 0.000 0.207 56 N C 0.093 175.598 175.510 -0.009 0.000 1.141 56 N CA -0.016 53.028 53.050 -0.011 0.000 0.830 56 N CB 0.009 38.490 38.487 -0.011 0.000 1.008 56 N HN 0.284 nan 8.380 nan 0.000 0.481 57 N N 1.383 120.080 118.700 -0.005 0.000 2.408 57 N HA 0.147 4.857 4.740 -0.050 0.000 0.257 57 N C 0.790 176.283 175.510 -0.029 0.000 1.064 57 N CA -0.100 52.947 53.050 -0.005 0.000 0.952 57 N CB 1.485 39.986 38.487 0.022 0.000 1.093 57 N HN 0.018 nan 8.380 nan 0.000 0.490 58 A N 4.994 127.788 122.820 -0.044 0.000 1.978 58 A HA -0.135 4.154 4.320 -0.050 0.000 0.220 58 A C 1.921 179.447 177.584 -0.097 0.000 1.170 58 A CA 1.328 53.331 52.037 -0.056 0.000 0.636 58 A CB -0.146 18.825 19.000 -0.048 0.000 0.810 58 A HN 0.795 nan 8.150 nan 0.000 0.448 59 K N -0.606 119.681 120.400 -0.189 0.000 2.228 59 K HA 0.046 4.336 4.320 -0.050 0.000 0.202 59 K C 1.832 178.244 176.600 -0.313 0.000 1.051 59 K CA 0.945 56.987 56.287 -0.409 0.000 0.960 59 K CB -0.171 31.796 32.500 -0.889 0.000 0.743 59 K HN 0.320 nan 8.250 nan 0.000 0.458 60 V N 2.068 121.925 119.914 -0.095 0.000 2.261 60 V HA -0.277 3.813 4.120 -0.050 0.000 0.246 60 V C 2.079 178.208 176.094 0.058 0.000 1.047 60 V CA 1.747 64.091 62.300 0.072 0.000 1.015 60 V CB -0.389 31.467 31.823 0.055 0.000 0.642 60 V HN 0.280 nan 8.190 nan 0.000 0.446 61 K N 0.131 120.537 120.400 0.011 0.000 2.059 61 K HA -0.254 4.036 4.320 -0.050 0.000 0.212 61 K C 2.289 178.904 176.600 0.024 0.000 1.050 61 K CA 1.763 58.056 56.287 0.011 0.000 0.927 61 K CB -0.554 31.940 32.500 -0.010 0.000 0.714 61 K HN 0.493 nan 8.250 nan 0.000 0.447 62 A N 0.952 123.777 122.820 0.007 0.000 1.841 62 A HA -0.264 4.026 4.320 -0.050 0.000 0.216 62 A C 1.954 179.589 177.584 0.085 0.000 1.199 62 A CA 2.052 54.102 52.037 0.022 0.000 0.621 62 A CB -1.082 17.908 19.000 -0.017 0.000 0.835 62 A HN 0.389 nan 8.150 nan 0.000 0.445 63 H N -0.490 118.615 119.070 0.059 0.000 2.426 63 H HA -0.064 4.462 4.556 -0.051 0.000 0.298 63 H C 2.212 177.623 175.328 0.138 0.000 1.107 63 H CA 1.669 57.818 56.048 0.168 0.000 1.298 63 H CB -0.537 29.420 29.762 0.326 0.000 1.377 63 H HN 0.457 nan 8.280 nan 0.000 0.519 64 G N 0.465 109.368 108.800 0.171 0.000 2.624 64 G HA2 -0.459 3.471 3.960 -0.050 0.000 0.221 64 G HA3 -0.459 3.471 3.960 -0.050 0.000 0.221 64 G C 1.720 176.661 174.900 0.068 0.000 1.169 64 G CA 1.568 46.727 45.100 0.098 0.000 0.771 64 G HN 0.449 nan 8.290 nan 0.000 0.598 65 K N 0.652 121.078 120.400 0.044 0.000 2.057 65 K HA 0.040 4.330 4.320 -0.050 0.000 0.206 65 K C 2.387 179.017 176.600 0.049 0.000 1.050 65 K CA 1.513 57.821 56.287 0.035 0.000 0.935 65 K CB -0.234 32.276 32.500 0.018 0.000 0.715 65 K HN 0.305 nan 8.250 nan 0.000 0.439 66 K N 0.024 120.431 120.400 0.012 0.000 2.103 66 K HA -0.029 4.261 4.320 -0.050 0.000 0.204 66 K C 1.947 178.600 176.600 0.087 0.000 1.052 66 K CA 1.237 57.535 56.287 0.019 0.000 0.945 66 K CB 0.007 32.472 32.500 -0.059 0.000 0.722 66 K HN -0.021 nan 8.250 nan 0.000 0.443 67 V N 1.745 121.716 119.914 0.094 0.000 2.343 67 V HA -0.223 3.867 4.120 -0.050 0.000 0.247 67 V C 2.202 178.544 176.094 0.413 0.000 1.051 67 V CA 1.316 63.763 62.300 0.244 0.000 1.036 67 V CB -0.348 31.639 31.823 0.273 0.000 0.654 67 V HN 0.275 nan 8.190 nan 0.000 0.451 68 L N -0.103 121.312 121.223 0.320 0.000 2.156 68 L HA -0.102 4.208 4.340 -0.050 0.000 0.208 68 L C 2.301 179.415 176.870 0.408 0.000 1.095 68 L CA 1.753 56.815 54.840 0.371 0.000 0.770 68 L CB -1.501 40.677 42.059 0.199 0.000 0.914 68 L HN 0.371 nan 8.230 nan 0.000 0.439 69 D N -0.266 120.295 120.400 0.268 0.000 2.133 69 D HA -0.173 4.437 4.640 -0.050 0.000 0.192 69 D C 2.215 178.676 176.300 0.268 0.000 1.001 69 D CA 1.661 55.800 54.000 0.231 0.000 0.844 69 D CB 0.054 40.938 40.800 0.139 0.000 0.944 69 D HN 0.235 nan 8.370 nan 0.000 0.447 70 S N -0.209 115.667 115.700 0.292 0.000 2.402 70 S HA -0.076 4.364 4.470 -0.050 0.000 0.229 70 S C 1.837 176.635 174.600 0.329 0.000 1.021 70 S CA 0.361 58.730 58.200 0.282 0.000 0.974 70 S CB -0.308 63.089 63.200 0.329 0.000 0.800 70 S HN 0.190 nan 8.310 nan 0.000 0.484 71 F N 2.241 122.358 119.950 0.277 0.000 2.084 71 F HA -0.092 4.402 4.527 -0.055 0.000 0.296 71 F C 2.843 178.718 175.800 0.126 0.000 1.111 71 F CA 1.146 59.267 58.000 0.201 0.000 1.224 71 F CB -0.946 38.138 39.000 0.140 0.000 0.991 71 F HN 0.072 nan 8.300 nan 0.000 0.471 72 S N 0.092 116.086 115.700 0.489 0.000 2.380 72 S HA -0.348 4.092 4.470 -0.050 0.000 0.229 72 S C 1.859 176.558 174.600 0.164 0.000 1.050 72 S CA 2.042 60.506 58.200 0.441 0.000 1.100 72 S CB -0.779 62.708 63.200 0.478 0.000 0.984 72 S HN 0.438 nan 8.310 nan 0.000 0.434 73 N N 0.773 119.547 118.700 0.122 0.000 2.188 73 N HA -0.043 4.667 4.740 -0.050 0.000 0.184 73 N C 1.710 177.188 175.510 -0.054 0.000 1.018 73 N CA 1.517 54.570 53.050 0.005 0.000 0.858 73 N CB -0.725 37.813 38.487 0.085 0.000 0.989 73 N HN 0.330 nan 8.380 nan 0.000 0.426 74 G N 0.410 109.214 108.800 0.006 0.000 2.440 74 G HA2 -0.234 3.696 3.960 -0.050 0.000 0.218 74 G HA3 -0.234 3.696 3.960 -0.050 0.000 0.218 74 G C 1.446 176.329 174.900 -0.029 0.000 1.154 74 G CA 0.805 45.915 45.100 0.016 0.000 0.767 74 G HN 0.242 nan 8.290 nan 0.000 0.552 75 M N 0.222 119.780 119.600 -0.070 0.000 2.159 75 M HA -0.003 4.447 4.480 -0.050 0.000 0.263 75 M C 2.481 178.684 176.300 -0.162 0.000 1.063 75 M CA 1.207 56.416 55.300 -0.151 0.000 1.110 75 M CB -0.646 31.782 32.600 -0.286 0.000 1.374 75 M HN 0.218 nan 8.290 nan 0.000 0.411 76 K N -0.636 119.604 120.400 -0.266 0.000 2.147 76 K HA -0.137 4.153 4.320 -0.050 0.000 0.205 76 K C 1.157 177.530 176.600 -0.378 0.000 1.049 76 K CA 0.906 56.955 56.287 -0.398 0.000 0.936 76 K CB -0.075 32.012 32.500 -0.689 0.000 0.722 76 K HN 0.436 nan 8.250 nan 0.000 0.446 77 H N 0.080 119.121 119.070 -0.049 0.000 2.487 77 H HA 0.144 4.669 4.556 -0.051 0.000 0.290 77 H C 1.305 176.599 175.328 -0.057 0.000 1.081 77 H CA -0.029 55.980 56.048 -0.065 0.000 1.116 77 H CB 0.051 29.748 29.762 -0.109 0.000 1.560 77 H HN 0.092 nan 8.280 nan 0.000 0.548 78 L N 0.509 121.738 121.223 0.010 0.000 2.357 78 L HA -0.215 4.095 4.340 -0.050 0.000 0.220 78 L C 0.852 177.724 176.870 0.003 0.000 1.123 78 L CA 1.243 56.079 54.840 -0.007 0.000 0.782 78 L CB 0.029 42.059 42.059 -0.049 0.000 0.910 78 L HN 0.152 nan 8.230 nan 0.000 0.442 79 D N -1.534 118.871 120.400 0.009 0.000 2.349 79 D HA -0.045 4.564 4.640 -0.050 0.000 0.215 79 D C 0.597 176.900 176.300 0.004 0.000 1.016 79 D CA 0.593 54.595 54.000 0.003 0.000 0.870 79 D CB 0.109 40.909 40.800 -0.000 0.000 0.917 79 D HN 0.190 nan 8.370 nan 0.000 0.524 80 D N -0.015 120.388 120.400 0.006 0.000 2.952 80 D HA 0.135 4.745 4.640 -0.050 0.000 0.373 80 D C 1.486 177.775 176.300 -0.019 0.000 1.360 80 D CA -0.148 53.842 54.000 -0.017 0.000 0.788 80 D CB 0.071 40.843 40.800 -0.045 0.000 1.192 80 D HN -0.124 nan 8.370 nan 0.000 0.462 81 L N 0.778 122.025 121.223 0.040 0.000 1.933 81 L HA -0.292 4.018 4.340 -0.050 0.000 0.220 81 L C 2.371 179.340 176.870 0.164 0.000 1.078 81 L CA 1.645 56.578 54.840 0.155 0.000 0.773 81 L CB -0.986 41.193 42.059 0.200 0.000 0.890 81 L HN 0.266 nan 8.230 nan 0.000 0.434 82 K N -0.057 120.407 120.400 0.107 0.000 2.384 82 K HA -0.344 3.945 4.320 -0.050 0.000 0.197 82 K C 1.720 178.285 176.600 -0.058 0.000 0.769 82 K CA 2.196 58.483 56.287 -0.002 0.000 1.051 82 K CB -1.782 30.683 32.500 -0.058 0.000 1.156 82 K HN 0.515 nan 8.250 nan 0.000 0.594 83 G N -0.387 108.356 108.800 -0.094 0.000 2.539 83 G HA2 -0.056 3.873 3.960 -0.050 0.000 0.215 83 G HA3 -0.056 3.873 3.960 -0.050 0.000 0.215 83 G C 1.365 176.164 174.900 -0.169 0.000 1.141 83 G CA 0.883 45.906 45.100 -0.128 0.000 0.806 83 G HN 0.417 nan 8.290 nan 0.000 0.533 84 T N 0.964 115.371 114.554 -0.245 0.000 2.833 84 T HA -0.050 4.270 4.350 -0.050 0.000 0.269 84 T C 1.347 175.724 174.700 -0.538 0.000 1.054 84 T CA 0.775 62.605 62.100 -0.451 0.000 1.135 84 T CB -0.235 68.276 68.868 -0.596 0.000 0.869 84 T HN 0.250 nan 8.240 nan 0.000 0.466 85 F N 0.203 120.094 119.950 -0.098 0.000 2.661 85 F HA 0.570 5.071 4.527 -0.044 0.000 0.306 85 F C 1.941 177.685 175.800 -0.094 0.000 1.094 85 F CA -1.042 56.895 58.000 -0.106 0.000 1.254 85 F CB -0.370 38.539 39.000 -0.152 0.000 1.040 85 F HN 0.059 nan 8.300 nan 0.000 0.562 86 A N -0.308 122.521 122.820 0.015 0.000 2.019 86 A HA -0.201 4.089 4.320 -0.050 0.000 0.219 86 A C 2.059 179.638 177.584 -0.008 0.000 1.164 86 A CA 1.638 53.662 52.037 -0.022 0.000 0.644 86 A CB -0.343 18.610 19.000 -0.079 0.000 0.805 86 A HN 0.377 nan 8.150 nan 0.000 0.449 87 Q N -0.703 119.095 119.800 -0.002 0.000 2.123 87 Q HA 0.178 4.488 4.340 -0.050 0.000 0.196 87 Q C 1.832 177.858 176.000 0.043 0.000 0.958 87 Q CA 0.932 56.737 55.803 0.003 0.000 0.841 87 Q CB -0.186 28.548 28.738 -0.007 0.000 0.915 87 Q HN 0.636 nan 8.270 nan 0.000 0.455 88 L N 0.046 121.332 121.223 0.105 0.000 2.376 88 L HA -0.077 4.233 4.340 -0.050 0.000 0.219 88 L C 2.290 179.307 176.870 0.245 0.000 1.133 88 L CA 0.434 55.402 54.840 0.212 0.000 0.816 88 L CB -0.266 41.977 42.059 0.305 0.000 0.933 88 L HN 0.202 nan 8.230 nan 0.000 0.449 89 S N 0.232 115.984 115.700 0.087 0.000 2.343 89 S HA -0.239 4.201 4.470 -0.050 0.000 0.219 89 S C 1.810 176.415 174.600 0.008 0.000 1.033 89 S CA 1.690 59.907 58.200 0.027 0.000 1.014 89 S CB -0.066 63.133 63.200 -0.001 0.000 0.915 89 S HN 0.438 nan 8.310 nan 0.000 0.435 90 E N 0.214 120.402 120.200 -0.020 0.000 2.119 90 E HA -0.270 4.049 4.350 -0.050 0.000 0.221 90 E C 2.047 178.609 176.600 -0.065 0.000 1.062 90 E CA 1.906 58.274 56.400 -0.053 0.000 0.894 90 E CB -0.465 29.212 29.700 -0.038 0.000 0.785 90 E HN 0.465 nan 8.360 nan 0.000 0.472 91 L N 0.360 121.551 121.223 -0.052 0.000 2.012 91 L HA -0.209 4.101 4.340 -0.050 0.000 0.210 91 L C 1.886 178.661 176.870 -0.160 0.000 1.073 91 L CA 2.160 56.921 54.840 -0.131 0.000 0.748 91 L CB -0.585 41.366 42.059 -0.180 0.000 0.891 91 L HN 0.174 nan 8.230 nan 0.000 0.431 92 H N -2.072 117.003 119.070 0.009 0.000 2.502 92 H HA 0.018 4.544 4.556 -0.049 0.000 0.283 92 H C 2.033 177.436 175.328 0.125 0.000 1.015 92 H CA 1.351 57.460 56.048 0.102 0.000 1.298 92 H CB -0.037 29.835 29.762 0.184 0.000 1.411 92 H HN 0.441 nan 8.280 nan 0.000 0.556 93 C N -0.160 119.169 119.300 0.049 0.000 2.587 93 C HA 0.028 4.458 4.460 -0.050 0.000 0.287 93 C C 1.807 176.711 174.990 -0.145 0.000 1.374 93 C CA 0.221 59.134 59.018 -0.174 0.000 1.770 93 C CB -0.086 27.155 27.740 -0.833 0.000 2.137 93 C HN 0.571 nan 8.230 nan 0.000 0.550 94 D N 0.928 121.211 120.400 -0.195 0.000 2.289 94 D HA -0.019 4.591 4.640 -0.050 0.000 0.207 94 D C 1.921 177.957 176.300 -0.440 0.000 0.966 94 D CA 0.877 54.771 54.000 -0.177 0.000 0.868 94 D CB -0.168 40.571 40.800 -0.101 0.000 0.943 94 D HN 0.507 nan 8.370 nan 0.000 0.514 95 K N -0.136 119.973 120.400 -0.484 0.000 2.274 95 K HA 0.256 4.546 4.320 -0.050 0.000 0.219 95 K C 1.926 178.239 176.600 -0.479 0.000 1.058 95 K CA 0.034 56.071 56.287 -0.416 0.000 0.920 95 K CB 0.029 32.415 32.500 -0.190 0.000 1.124 95 K HN 0.026 nan 8.250 nan 0.000 0.464 96 L N 1.064 122.148 121.223 -0.232 0.000 2.418 96 L HA 0.036 4.346 4.340 -0.050 0.000 0.218 96 L C 0.107 177.135 176.870 0.262 0.000 1.125 96 L CA 0.476 55.341 54.840 0.043 0.000 0.835 96 L CB -0.713 41.378 42.059 0.052 0.000 0.953 96 L HN 0.396 nan 8.230 nan 0.000 0.454 97 H N -1.964 117.218 119.070 0.187 0.000 2.684 97 H HA -0.140 4.384 4.556 -0.053 0.000 0.309 97 H C 0.316 175.805 175.328 0.269 0.000 1.102 97 H CA -0.063 56.129 56.048 0.241 0.000 1.147 97 H CB -2.312 27.570 29.762 0.201 0.000 1.391 97 H HN 0.172 nan 8.280 nan 0.000 0.398 98 V N 1.665 121.735 119.914 0.259 0.000 2.644 98 V HA -0.157 3.932 4.120 -0.050 0.000 0.303 98 V C 1.152 177.238 176.094 -0.014 0.000 1.058 98 V CA 1.038 63.308 62.300 -0.050 0.000 1.228 98 V CB 0.195 31.931 31.823 -0.146 0.000 0.861 98 V HN 0.398 nan 8.190 nan 0.000 0.484 99 D N 7.726 128.061 120.400 -0.107 0.000 2.425 99 D HA 0.138 4.748 4.640 -0.050 0.000 0.247 99 D C -1.091 174.848 176.300 -0.602 0.000 1.147 99 D CA -1.186 52.664 54.000 -0.251 0.000 0.879 99 D CB 1.303 42.016 40.800 -0.145 0.000 1.179 99 D HN 0.260 nan 8.370 nan 0.000 0.456 100 P HA -0.273 nan 4.420 nan 0.000 0.219 100 P C 1.049 178.016 177.300 -0.555 0.000 1.158 100 P CA 1.291 64.003 63.100 -0.646 0.000 0.895 100 P CB 0.153 31.664 31.700 -0.314 0.000 0.792 101 E N -0.217 119.776 120.200 -0.345 0.000 2.114 101 E HA -0.224 4.096 4.350 -0.050 0.000 0.199 101 E C 1.880 178.355 176.600 -0.209 0.000 1.008 101 E CA 1.508 57.785 56.400 -0.205 0.000 0.810 101 E CB -1.132 28.478 29.700 -0.149 0.000 0.739 101 E HN 0.181 nan 8.360 nan 0.000 0.456 102 N N -0.585 117.933 118.700 -0.304 0.000 2.205 102 N HA -0.153 4.557 4.740 -0.050 0.000 0.186 102 N C 1.517 176.928 175.510 -0.166 0.000 1.015 102 N CA 1.221 54.142 53.050 -0.215 0.000 0.862 102 N CB -0.272 38.090 38.487 -0.208 0.000 0.986 102 N HN 0.208 nan 8.380 nan 0.000 0.429 103 F N 1.803 121.725 119.950 -0.047 0.000 2.051 103 F HA -0.077 4.428 4.527 -0.037 0.000 0.296 103 F C 2.382 178.167 175.800 -0.025 0.000 1.122 103 F CA 0.779 58.746 58.000 -0.055 0.000 1.201 103 F CB -0.980 37.965 39.000 -0.091 0.000 0.978 103 F HN -0.106 nan 8.300 nan 0.000 0.472 104 K N 0.501 120.987 120.400 0.142 0.000 2.077 104 K HA -0.236 4.054 4.320 -0.050 0.000 0.213 104 K C 2.078 178.705 176.600 0.045 0.000 1.051 104 K CA 1.968 58.302 56.287 0.079 0.000 0.929 104 K CB -0.845 31.673 32.500 0.031 0.000 0.715 104 K HN 0.291 nan 8.250 nan 0.000 0.451 105 L N 0.543 121.745 121.223 -0.036 0.000 2.127 105 L HA -0.210 4.100 4.340 -0.050 0.000 0.211 105 L C 2.456 179.336 176.870 0.016 0.000 1.089 105 L CA 0.587 55.350 54.840 -0.129 0.000 0.757 105 L CB -0.483 41.329 42.059 -0.411 0.000 0.899 105 L HN 0.220 nan 8.230 nan 0.000 0.434 106 L N 0.127 121.397 121.223 0.079 0.000 2.217 106 L HA 0.043 4.352 4.340 -0.050 0.000 0.211 106 L C 2.217 179.175 176.870 0.147 0.000 1.107 106 L CA 1.782 56.705 54.840 0.139 0.000 0.783 106 L CB -0.893 41.276 42.059 0.184 0.000 0.919 106 L HN 0.059 nan 8.230 nan 0.000 0.442 107 G N -0.468 108.430 108.800 0.164 0.000 2.424 107 G HA2 -0.287 3.643 3.960 -0.050 0.000 0.214 107 G HA3 -0.287 3.643 3.960 -0.050 0.000 0.214 107 G C 1.377 176.348 174.900 0.119 0.000 1.202 107 G CA 0.830 46.032 45.100 0.170 0.000 0.793 107 G HN 0.524 nan 8.290 nan 0.000 0.534 108 N N -0.060 118.708 118.700 0.114 0.000 2.091 108 N HA -0.150 4.560 4.740 -0.050 0.000 0.193 108 N C 2.143 177.717 175.510 0.106 0.000 1.021 108 N CA 1.288 54.404 53.050 0.111 0.000 0.862 108 N CB -0.186 38.366 38.487 0.109 0.000 1.018 108 N HN 0.151 nan 8.380 nan 0.000 0.429 109 V N 0.960 120.947 119.914 0.121 0.000 2.343 109 V HA -0.182 3.908 4.120 -0.050 0.000 0.247 109 V C 2.136 178.249 176.094 0.033 0.000 1.051 109 V CA 1.144 63.503 62.300 0.098 0.000 1.036 109 V CB -0.496 31.408 31.823 0.135 0.000 0.654 109 V HN 0.325 nan 8.190 nan 0.000 0.451 110 L N 0.486 121.717 121.223 0.013 0.000 1.971 110 L HA -0.153 4.157 4.340 -0.050 0.000 0.215 110 L C 2.472 179.305 176.870 -0.061 0.000 1.072 110 L CA 2.288 57.090 54.840 -0.063 0.000 0.758 110 L CB -1.065 40.893 42.059 -0.168 0.000 0.889 110 L HN 0.221 nan 8.230 nan 0.000 0.433 111 V N -0.933 118.977 119.914 -0.008 0.000 2.278 111 V HA -0.338 3.752 4.120 -0.050 0.000 0.251 111 V C 2.633 178.700 176.094 -0.045 0.000 1.062 111 V CA 1.842 64.150 62.300 0.012 0.000 1.038 111 V CB -1.153 30.752 31.823 0.137 0.000 0.646 111 V HN 0.384 nan 8.190 nan 0.000 0.447 112 V N -0.515 119.394 119.914 -0.008 0.000 2.407 112 V HA -0.204 3.885 4.120 -0.050 0.000 0.248 112 V C 2.425 178.463 176.094 -0.094 0.000 1.055 112 V CA 1.850 64.137 62.300 -0.022 0.000 1.049 112 V CB -0.271 31.552 31.823 0.000 0.000 0.662 112 V HN 0.432 nan 8.190 nan 0.000 0.455 113 V N -0.374 119.479 119.914 -0.102 0.000 2.427 113 V HA -0.207 3.883 4.120 -0.050 0.000 0.248 113 V C 2.226 178.248 176.094 -0.120 0.000 1.051 113 V CA 1.724 63.951 62.300 -0.122 0.000 1.048 113 V CB -0.357 31.433 31.823 -0.054 0.000 0.666 113 V HN 0.447 nan 8.190 nan 0.000 0.456 114 L N -0.069 121.038 121.223 -0.194 0.000 2.056 114 L HA -0.119 4.191 4.340 -0.050 0.000 0.207 114 L C 2.727 179.324 176.870 -0.454 0.000 1.078 114 L CA 1.495 56.150 54.840 -0.309 0.000 0.749 114 L CB -0.815 40.897 42.059 -0.578 0.000 0.901 114 L HN 0.364 nan 8.230 nan 0.000 0.433 115 A N -0.087 122.440 122.820 -0.489 0.000 1.933 115 A HA -0.232 4.058 4.320 -0.050 0.000 0.218 115 A C 2.454 180.010 177.584 -0.046 0.000 1.175 115 A CA 1.562 53.518 52.037 -0.135 0.000 0.628 115 A CB -0.527 18.531 19.000 0.097 0.000 0.814 115 A HN 0.306 nan 8.150 nan 0.000 0.444 116 R N -1.410 119.014 120.500 -0.127 0.000 2.066 116 R HA -0.144 4.165 4.340 -0.050 0.000 0.232 116 R C 2.037 178.217 176.300 -0.200 0.000 1.131 116 R CA 1.824 57.822 56.100 -0.169 0.000 0.955 116 R CB -0.348 29.800 30.300 -0.253 0.000 0.851 116 R HN 0.751 nan 8.270 nan 0.000 0.432 117 H N -2.087 116.878 119.070 -0.175 0.000 2.395 117 H HA -0.056 4.470 4.556 -0.051 0.000 0.299 117 H C 1.195 176.329 175.328 -0.323 0.000 1.070 117 H CA 1.742 57.617 56.048 -0.289 0.000 1.356 117 H CB 0.178 29.672 29.762 -0.447 0.000 1.401 117 H HN 0.383 nan 8.280 nan 0.000 0.524 118 H N -0.963 118.157 119.070 0.084 0.000 2.586 118 H HA 0.178 4.704 4.556 -0.051 0.000 0.273 118 H C 1.607 177.036 175.328 0.168 0.000 0.997 118 H CA -0.017 56.116 56.048 0.142 0.000 1.177 118 H CB 0.736 30.669 29.762 0.285 0.000 1.471 118 H HN 0.484 nan 8.280 nan 0.000 0.538 119 G N 0.951 109.871 108.800 0.199 0.000 2.685 119 G HA2 -0.471 3.459 3.960 -0.050 0.000 0.329 119 G HA3 -0.471 3.459 3.960 -0.050 0.000 0.329 119 G C 1.584 176.623 174.900 0.232 0.000 1.271 119 G CA 1.295 46.492 45.100 0.162 0.000 1.003 119 G HN 0.552 nan 8.290 nan 0.000 0.549 120 S N 0.364 116.171 115.700 0.178 0.000 2.593 120 S HA 0.191 4.631 4.470 -0.050 0.000 0.217 120 S C 1.721 176.424 174.600 0.171 0.000 0.966 120 S CA 1.308 59.599 58.200 0.152 0.000 0.914 120 S CB 0.141 63.400 63.200 0.098 0.000 0.776 120 S HN 0.716 nan 8.310 nan 0.000 0.523 121 E N 0.302 120.646 120.200 0.239 0.000 2.204 121 E HA -0.002 4.318 4.350 -0.050 0.000 0.194 121 E C -0.138 176.650 176.600 0.314 0.000 0.989 121 E CA 0.571 57.129 56.400 0.264 0.000 0.824 121 E CB -0.078 29.816 29.700 0.323 0.000 0.756 121 E HN 0.649 nan 8.360 nan 0.000 0.477 122 F N 3.069 123.113 119.950 0.158 0.000 2.499 122 F HA 0.074 4.569 4.527 -0.053 0.000 0.353 122 F C 0.500 176.298 175.800 -0.004 0.000 1.196 122 F CA -0.679 57.335 58.000 0.023 0.000 1.244 122 F CB -0.161 38.894 39.000 0.091 0.000 1.577 122 F HN -0.222 nan 8.300 nan 0.000 0.614 123 T N 3.304 117.708 114.554 -0.250 0.000 2.802 123 T HA 0.181 4.501 4.350 -0.050 0.000 0.305 123 T C -1.498 172.989 174.700 -0.355 0.000 1.053 123 T CA -1.237 60.734 62.100 -0.215 0.000 1.058 123 T CB 0.947 69.726 68.868 -0.147 0.000 0.988 123 T HN 0.327 nan 8.240 nan 0.000 0.539 124 P HA -0.112 nan 4.420 nan 0.000 0.215 124 P C 1.905 179.094 177.300 -0.185 0.000 1.153 124 P CA 0.974 63.972 63.100 -0.170 0.000 0.853 124 P CB -0.214 31.436 31.700 -0.084 0.000 0.788 125 L N -0.960 120.170 121.223 -0.155 0.000 1.970 125 L HA -0.149 4.161 4.340 -0.050 0.000 0.212 125 L C 2.668 179.430 176.870 -0.179 0.000 1.071 125 L CA 1.627 56.389 54.840 -0.130 0.000 0.751 125 L CB -2.657 39.346 42.059 -0.092 0.000 0.889 125 L HN 0.008 nan 8.230 nan 0.000 0.432 126 L N 0.295 121.362 121.223 -0.261 0.000 2.131 126 L HA -0.179 4.131 4.340 -0.050 0.000 0.210 126 L C 2.691 179.322 176.870 -0.398 0.000 1.092 126 L CA 1.554 56.208 54.840 -0.311 0.000 0.759 126 L CB -0.883 40.957 42.059 -0.365 0.000 0.903 126 L HN 0.456 nan 8.230 nan 0.000 0.435 127 Q N -0.935 118.451 119.800 -0.689 0.000 2.437 127 Q HA -0.133 4.177 4.340 -0.050 0.000 0.210 127 Q C 1.783 177.736 176.000 -0.077 0.000 0.972 127 Q CA 1.071 56.602 55.803 -0.454 0.000 0.903 127 Q CB 0.058 28.494 28.738 -0.504 0.000 0.967 127 Q HN 0.653 nan 8.270 nan 0.000 0.486 128 A N 0.514 123.277 122.820 -0.095 0.000 1.935 128 A HA -0.090 4.200 4.320 -0.050 0.000 0.214 128 A C 1.696 179.266 177.584 -0.022 0.000 1.178 128 A CA 0.858 52.872 52.037 -0.037 0.000 0.640 128 A CB -0.150 18.819 19.000 -0.051 0.000 0.825 128 A HN 0.456 nan 8.150 nan 0.000 0.447 129 E N -0.770 119.397 120.200 -0.055 0.000 2.051 129 E HA -0.174 4.146 4.350 -0.050 0.000 0.192 129 E C 1.602 178.137 176.600 -0.109 0.000 0.991 129 E CA 1.463 57.802 56.400 -0.101 0.000 0.799 129 E CB -0.323 29.286 29.700 -0.152 0.000 0.748 129 E HN 0.621 nan 8.360 nan 0.000 0.449 130 F N 1.530 121.471 119.950 -0.015 0.000 2.126 130 F HA -0.232 4.263 4.527 -0.053 0.000 0.299 130 F C 2.593 178.431 175.800 0.064 0.000 1.096 130 F CA 1.186 59.217 58.000 0.052 0.000 1.255 130 F CB -0.182 38.908 39.000 0.150 0.000 0.997 130 F HN -0.025 nan 8.300 nan 0.000 0.479 131 Q N 0.601 120.532 119.800 0.218 0.000 2.156 131 Q HA -0.275 4.035 4.340 -0.050 0.000 0.211 131 Q C 2.165 178.218 176.000 0.089 0.000 0.995 131 Q CA 1.724 57.613 55.803 0.143 0.000 0.877 131 Q CB -0.637 28.157 28.738 0.094 0.000 0.920 131 Q HN 0.443 nan 8.270 nan 0.000 0.416 132 K N -0.143 120.278 120.400 0.035 0.000 2.147 132 K HA -0.094 4.196 4.320 -0.050 0.000 0.205 132 K C 2.179 178.774 176.600 -0.008 0.000 1.049 132 K CA 0.915 57.201 56.287 -0.001 0.000 0.936 132 K CB 0.007 32.484 32.500 -0.039 0.000 0.722 132 K HN 0.002 nan 8.250 nan 0.000 0.446 133 V N 0.994 120.898 119.914 -0.016 0.000 2.229 133 V HA -0.253 3.837 4.120 -0.050 0.000 0.243 133 V C 2.348 178.508 176.094 0.109 0.000 1.042 133 V CA 2.019 64.324 62.300 0.008 0.000 1.000 133 V CB -0.475 31.316 31.823 -0.054 0.000 0.637 133 V HN 0.245 nan 8.190 nan 0.000 0.446 134 V N -0.295 119.756 119.914 0.228 0.000 2.332 134 V HA -0.238 3.852 4.120 -0.050 0.000 0.248 134 V C 2.477 178.634 176.094 0.104 0.000 1.055 134 V CA 2.122 64.576 62.300 0.257 0.000 1.038 134 V CB -1.706 30.282 31.823 0.276 0.000 0.651 134 V HN 0.425 nan 8.190 nan 0.000 0.450 135 A N 1.629 124.498 122.820 0.081 0.000 1.849 135 A HA -0.073 4.217 4.320 -0.050 0.000 0.217 135 A C 2.519 180.107 177.584 0.007 0.000 1.202 135 A CA 2.762 54.825 52.037 0.044 0.000 0.629 135 A CB -1.781 17.242 19.000 0.039 0.000 0.834 135 A HN 0.817 nan 8.150 nan 0.000 0.447 136 G N -0.826 107.973 108.800 -0.002 0.000 2.469 136 G HA2 -0.161 3.769 3.960 -0.050 0.000 0.219 136 G HA3 -0.161 3.769 3.960 -0.050 0.000 0.219 136 G C 1.525 176.381 174.900 -0.074 0.000 1.150 136 G CA 1.452 46.542 45.100 -0.017 0.000 0.763 136 G HN 0.371 nan 8.290 nan 0.000 0.561 137 V N 1.451 121.272 119.914 -0.155 0.000 2.261 137 V HA -0.131 3.959 4.120 -0.050 0.000 0.246 137 V C 3.312 179.126 176.094 -0.467 0.000 1.047 137 V CA 2.164 64.196 62.300 -0.447 0.000 1.015 137 V CB -0.924 30.500 31.823 -0.664 0.000 0.642 137 V HN 0.479 nan 8.190 nan 0.000 0.446 138 A N -0.048 122.623 122.820 -0.247 0.000 2.015 138 A HA -0.187 4.103 4.320 -0.050 0.000 0.219 138 A C 1.991 179.537 177.584 -0.064 0.000 1.163 138 A CA 1.891 53.840 52.037 -0.146 0.000 0.646 138 A CB -0.722 18.301 19.000 0.039 0.000 0.806 138 A HN 0.610 nan 8.150 nan 0.000 0.448 139 N N 0.599 119.274 118.700 -0.041 0.000 2.084 139 N HA -0.087 4.623 4.740 -0.050 0.000 0.190 139 N C 1.855 177.369 175.510 0.006 0.000 1.030 139 N CA 1.805 54.859 53.050 0.006 0.000 0.849 139 N CB -0.386 38.112 38.487 0.018 0.000 1.012 139 N HN 0.442 nan 8.380 nan 0.000 0.423 140 A N 0.547 123.340 122.820 -0.045 0.000 1.898 140 A HA -0.017 4.273 4.320 -0.050 0.000 0.216 140 A C 2.087 179.637 177.584 -0.057 0.000 1.181 140 A CA 0.803 52.850 52.037 0.016 0.000 0.620 140 A CB -0.711 18.320 19.000 0.051 0.000 0.819 140 A HN 0.256 nan 8.150 nan 0.000 0.442 141 L N -1.122 119.907 121.223 -0.323 0.000 2.349 141 L HA -0.158 4.152 4.340 -0.050 0.000 0.220 141 L C 2.201 178.888 176.870 -0.305 0.000 1.130 141 L CA 1.049 55.579 54.840 -0.517 0.000 0.791 141 L CB -0.287 41.072 42.059 -1.168 0.000 0.918 141 L HN 0.483 nan 8.230 nan 0.000 0.444 142 A N -2.740 120.080 122.820 -0.001 0.000 2.535 142 A HA 0.013 4.303 4.320 -0.050 0.000 0.273 142 A C 1.476 179.251 177.584 0.319 0.000 1.267 142 A CA -0.268 52.006 52.037 0.395 0.000 0.940 142 A CB -0.440 18.858 19.000 0.496 0.000 1.101 142 A HN 0.368 nan 8.150 nan 0.000 0.521 143 H N 0.441 119.571 119.070 0.100 0.000 2.357 143 H HA 0.073 4.601 4.556 -0.048 0.000 0.301 143 H C 1.645 177.012 175.328 0.066 0.000 1.082 143 H CA 1.416 57.508 56.048 0.074 0.000 1.342 143 H CB 0.082 29.863 29.762 0.032 0.000 1.389 143 H HN 0.349 nan 8.280 nan 0.000 0.511 144 R N 0.207 120.810 120.500 0.172 0.000 2.526 144 R HA -0.000 4.310 4.340 -0.050 0.000 0.223 144 R C -0.725 175.530 176.300 -0.076 0.000 1.250 144 R CA -0.008 56.114 56.100 0.037 0.000 1.227 144 R CB -0.069 30.204 30.300 -0.045 0.000 1.109 144 R HN 0.314 nan 8.270 nan 0.000 0.499 145 Y N 0.000 120.348 120.300 0.079 0.000 2.660 145 Y HA 0.000 4.531 4.550 -0.032 0.000 0.201 145 Y CA 0.000 58.136 58.100 0.060 0.000 1.940 145 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758