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 3lme_1_H DATA FIRST_RESID 28 DATA SEQUENCE SLKIIAPTDK TITPSGTWSI GARAGDFVFI GGMHGTDRVT GKMVDGDEAR DATA SEQUENCE IRRMFDNMLA AAEAAGATKA DAVRLTVFVT DVAKYRPVVN KVQKDIWGDG DATA SEQUENCE PYPPRTVLQV PALDQGDIAE IDGTFYAPA 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.631 174.600 0.051 0.000 1.055 28 S CA 0.000 58.225 58.200 0.041 0.000 1.107 28 S CB 0.000 63.217 63.200 0.029 0.000 0.593 29 L N -0.268 120.986 121.223 0.051 0.000 2.473 29 L HA 0.686 5.026 4.340 -0.000 0.000 0.268 29 L C 0.112 177.016 176.870 0.056 0.000 1.215 29 L CA 0.136 55.015 54.840 0.066 0.000 0.823 29 L CB 0.029 42.120 42.059 0.054 0.000 1.099 29 L HN 0.888 nan 8.230 nan 0.000 0.483 30 K N 2.950 123.391 120.400 0.068 0.000 2.397 30 K HA 0.442 4.762 4.320 -0.000 0.000 0.253 30 K C -1.114 175.523 176.600 0.062 0.000 0.932 30 K CA -0.838 55.481 56.287 0.053 0.000 0.795 30 K CB 1.293 33.820 32.500 0.045 0.000 1.159 30 K HN 0.651 nan 8.250 nan 0.000 0.424 31 I N 5.334 125.933 120.570 0.049 0.000 2.556 31 I HA 0.084 4.254 4.170 -0.000 0.000 0.284 31 I C 0.790 176.936 176.117 0.047 0.000 1.114 31 I CA -0.261 61.071 61.300 0.054 0.000 1.418 31 I CB 0.444 38.468 38.000 0.039 0.000 1.394 31 I HN 0.556 nan 8.210 nan 0.000 0.552 32 I N 5.769 126.375 120.570 0.059 0.000 2.483 32 I HA 0.061 4.231 4.170 -0.000 0.000 0.291 32 I C 0.983 177.117 176.117 0.030 0.000 1.112 32 I CA -0.081 61.244 61.300 0.042 0.000 1.350 32 I CB 0.290 38.319 38.000 0.048 0.000 1.419 32 I HN 0.636 nan 8.210 nan 0.000 0.523 33 A N 8.973 131.802 122.820 0.014 0.000 2.511 33 A HA 0.357 4.677 4.320 -0.000 0.000 0.242 33 A C -2.074 175.510 177.584 0.001 0.000 1.069 33 A CA -0.968 51.070 52.037 0.002 0.000 0.763 33 A CB -0.481 18.517 19.000 -0.003 0.000 1.001 33 A HN 0.451 nan 8.150 nan 0.000 0.498 34 P HA 0.280 nan 4.420 nan 0.000 0.269 34 P C 0.040 177.335 177.300 -0.007 0.000 1.217 34 P CA 0.292 63.389 63.100 -0.005 0.000 0.783 34 P CB 0.603 32.291 31.700 -0.019 0.000 0.898 35 T N -0.349 114.203 114.554 -0.004 0.000 2.843 35 T HA 0.154 4.504 4.350 -0.000 0.000 0.302 35 T C -0.031 174.667 174.700 -0.005 0.000 1.232 35 T CA -0.519 61.578 62.100 -0.006 0.000 1.009 35 T CB 0.971 69.834 68.868 -0.008 0.000 1.254 35 T HN 0.387 nan 8.240 nan 0.000 0.504 36 D N 0.642 121.038 120.400 -0.006 0.000 2.336 36 D HA 0.038 4.678 4.640 -0.000 0.000 0.229 36 D C 0.834 177.132 176.300 -0.003 0.000 1.061 36 D CA 0.348 54.345 54.000 -0.004 0.000 0.875 36 D CB 0.521 41.318 40.800 -0.005 0.000 0.904 36 D HN 0.208 nan 8.370 nan 0.000 0.525 37 K N -0.056 120.341 120.400 -0.004 0.000 2.353 37 K HA 0.126 4.446 4.320 -0.000 0.000 0.195 37 K C 0.358 176.960 176.600 0.002 0.000 1.031 37 K CA 0.247 56.532 56.287 -0.004 0.000 1.079 37 K CB 1.058 33.552 32.500 -0.011 0.000 0.857 37 K HN -0.097 nan 8.250 nan 0.000 0.535 38 T N 0.731 115.289 114.554 0.006 0.000 2.943 38 T HA 0.333 4.683 4.350 -0.000 0.000 0.284 38 T C 0.088 174.805 174.700 0.027 0.000 1.015 38 T CA -0.682 61.428 62.100 0.016 0.000 1.042 38 T CB 1.045 69.922 68.868 0.015 0.000 1.055 38 T HN -0.118 nan 8.240 nan 0.000 0.500 39 I N 2.075 122.673 120.570 0.046 0.000 2.938 39 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 39 I C 0.772 176.929 176.117 0.066 0.000 1.182 39 I CA 0.337 61.679 61.300 0.070 0.000 1.388 39 I CB 0.755 38.819 38.000 0.106 0.000 1.390 39 I HN 0.588 nan 8.210 nan 0.000 0.600 40 T N 5.881 120.467 114.554 0.054 0.000 2.770 40 T HA 0.329 4.679 4.350 -0.000 0.000 0.283 40 T C -2.289 172.338 174.700 -0.121 0.000 0.988 40 T CA -1.229 60.858 62.100 -0.020 0.000 0.957 40 T CB 1.249 70.096 68.868 -0.034 0.000 0.930 40 T HN 0.310 nan 8.240 nan 0.000 0.443 41 P HA 0.074 nan 4.420 nan 0.000 0.261 41 P C 0.396 177.279 177.300 -0.694 0.000 1.183 41 P CA 0.046 62.552 63.100 -0.989 0.000 0.761 41 P CB 0.374 31.584 31.700 -0.815 0.000 0.785 42 S N 1.433 116.710 115.700 -0.703 0.000 2.650 42 S HA 0.507 4.977 4.470 -0.000 0.000 0.240 42 S C 0.667 175.117 174.600 -0.250 0.000 1.007 42 S CA 0.016 58.052 58.200 -0.272 0.000 0.984 42 S CB 0.169 63.368 63.200 -0.002 0.000 0.910 42 S HN 0.544 nan 8.310 nan 0.000 0.509 43 G N 1.135 109.574 108.800 -0.602 0.000 2.815 43 G HA2 0.468 4.428 3.960 -0.000 0.000 0.305 43 G HA3 0.468 4.428 3.960 -0.000 0.000 0.305 43 G C -0.467 174.193 174.900 -0.399 0.000 1.277 43 G CA -0.012 44.921 45.100 -0.280 0.000 0.795 43 G HN 0.369 nan 8.290 nan 0.000 0.528 44 T N -0.457 114.097 114.554 -0.001 0.000 4.475 44 T HA 0.461 4.811 4.350 -0.000 0.000 0.254 44 T C -0.160 174.665 174.700 0.207 0.000 1.160 44 T CA -0.263 61.867 62.100 0.051 0.000 1.091 44 T CB -1.203 67.724 68.868 0.097 0.000 1.377 44 T HN 0.849 nan 8.240 nan 0.000 1.057 45 W N -1.292 120.013 121.300 0.008 0.000 2.982 45 W HA 0.619 5.279 4.660 0.000 0.000 0.344 45 W C -1.665 174.861 176.519 0.012 0.000 1.215 45 W CA -1.091 56.260 57.345 0.011 0.000 1.182 45 W CB 0.608 30.077 29.460 0.015 0.000 1.437 45 W HN 0.098 nan 8.180 nan 0.000 0.570 46 S N 0.833 116.768 115.700 0.391 0.000 2.648 46 S HA 0.421 4.891 4.470 -0.000 0.000 0.305 46 S C 1.176 176.025 174.600 0.415 0.000 1.094 46 S CA -0.578 57.779 58.200 0.262 0.000 0.983 46 S CB 1.969 65.265 63.200 0.160 0.000 1.101 46 S HN 0.526 nan 8.310 nan 0.000 0.514 47 I N -0.522 120.216 120.570 0.280 0.000 2.353 47 I HA 0.394 4.564 4.170 -0.000 0.000 0.248 47 I C 0.890 177.121 176.117 0.190 0.000 1.119 47 I CA 0.719 62.174 61.300 0.259 0.000 1.417 47 I CB -0.354 37.752 38.000 0.177 0.000 1.078 47 I HN 0.617 nan 8.210 nan 0.000 0.421 48 G N 0.162 109.062 108.800 0.166 0.000 2.430 48 G HA2 0.687 4.647 3.960 -0.000 0.000 0.300 48 G HA3 0.687 4.647 3.960 -0.000 0.000 0.300 48 G C -2.118 172.878 174.900 0.161 0.000 1.330 48 G CA -0.250 44.954 45.100 0.174 0.000 0.813 48 G HN 0.549 nan 8.290 nan 0.000 0.487 49 A N -0.567 122.379 122.820 0.210 0.000 2.572 49 A HA 0.919 5.239 4.320 -0.000 0.000 0.295 49 A C -0.682 177.061 177.584 0.265 0.000 1.072 49 A CA -0.571 51.583 52.037 0.195 0.000 0.691 49 A CB 2.080 21.176 19.000 0.159 0.000 1.291 49 A HN 1.215 nan 8.150 nan 0.000 0.404 50 R N 0.800 121.422 120.500 0.203 0.000 2.437 50 R HA 0.737 5.077 4.340 -0.000 0.000 0.310 50 R C -0.916 175.517 176.300 0.223 0.000 0.955 50 R CA 0.084 56.311 56.100 0.212 0.000 0.851 50 R CB 1.609 31.980 30.300 0.118 0.000 1.161 50 R HN 1.332 nan 8.270 nan 0.000 0.446 51 A N 3.820 126.828 122.820 0.313 0.000 2.457 51 A HA 0.605 4.925 4.320 -0.000 0.000 0.283 51 A C 0.590 178.366 177.584 0.319 0.000 1.166 51 A CA -0.112 52.102 52.037 0.296 0.000 0.740 51 A CB 0.958 20.176 19.000 0.363 0.000 1.181 51 A HN 1.124 nan 8.150 nan 0.000 0.446 52 G N 2.223 111.151 108.800 0.213 0.000 2.665 52 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.326 52 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.326 52 G C 0.592 175.586 174.900 0.156 0.000 1.231 52 G CA 1.039 46.252 45.100 0.189 0.000 0.992 52 G HN 0.645 nan 8.290 nan 0.000 0.549 53 D N 0.488 120.989 120.400 0.169 0.000 2.348 53 D HA 0.240 4.880 4.640 -0.000 0.000 0.211 53 D C 0.772 176.970 176.300 -0.170 0.000 0.998 53 D CA 0.353 54.309 54.000 -0.074 0.000 0.873 53 D CB 0.103 40.810 40.800 -0.155 0.000 0.925 53 D HN 0.172 nan 8.370 nan 0.000 0.524 54 F N 0.268 120.312 119.950 0.157 0.000 2.399 54 F HA 0.353 4.880 4.527 -0.000 0.000 0.328 54 F C 0.455 176.275 175.800 0.034 0.000 1.084 54 F CA -0.784 57.264 58.000 0.079 0.000 1.053 54 F CB 1.589 40.596 39.000 0.012 0.000 1.209 54 F HN -0.421 nan 8.300 nan 0.000 0.502 55 V N 2.983 122.966 119.914 0.116 0.000 2.525 55 V HA 0.348 4.468 4.120 -0.000 0.000 0.299 55 V C -1.035 175.091 176.094 0.052 0.000 1.034 55 V CA -0.936 61.445 62.300 0.135 0.000 0.863 55 V CB 1.516 33.383 31.823 0.073 0.000 0.999 55 V HN 0.461 nan 8.190 nan 0.000 0.423 56 F N 5.307 125.408 119.950 0.252 0.000 2.388 56 F HA 0.576 5.103 4.527 0.000 0.000 0.358 56 F C 0.096 176.015 175.800 0.199 0.000 1.122 56 F CA -0.682 57.454 58.000 0.227 0.000 1.056 56 F CB 1.280 40.373 39.000 0.155 0.000 1.155 56 F HN 0.187 nan 8.300 nan 0.000 0.461 57 I N 3.022 123.806 120.570 0.355 0.000 2.336 57 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 57 I C 0.880 177.123 176.117 0.210 0.000 0.991 57 I CA -0.510 60.946 61.300 0.260 0.000 1.227 57 I CB 0.873 39.029 38.000 0.261 0.000 1.366 57 I HN 0.609 nan 8.210 nan 0.000 0.466 58 G N 4.000 112.896 108.800 0.160 0.000 2.667 58 G HA2 0.340 4.300 3.960 -0.000 0.000 0.250 58 G HA3 0.340 4.300 3.960 -0.000 0.000 0.250 58 G C 0.524 175.440 174.900 0.027 0.000 1.212 58 G CA -0.373 44.783 45.100 0.093 0.000 0.874 58 G HN 0.836 nan 8.290 nan 0.000 0.561 59 G N -0.201 108.584 108.800 -0.025 0.000 2.187 59 G HA2 0.341 4.301 3.960 -0.000 0.000 0.239 59 G HA3 0.341 4.301 3.960 -0.000 0.000 0.239 59 G C 0.054 174.877 174.900 -0.128 0.000 1.200 59 G CA -0.046 45.029 45.100 -0.041 0.000 0.888 59 G HN 0.347 nan 8.290 nan 0.000 0.482 60 M N 3.040 122.586 119.600 -0.090 0.000 2.465 60 M HA 0.380 4.860 4.480 -0.000 0.000 0.316 60 M C -0.069 176.145 176.300 -0.143 0.000 1.121 60 M CA -0.681 54.509 55.300 -0.183 0.000 0.934 60 M CB 2.173 34.710 32.600 -0.105 0.000 1.692 60 M HN 0.826 nan 8.290 nan 0.000 0.444 61 H N -0.828 118.201 119.070 -0.069 0.000 2.869 61 H HA 0.555 5.111 4.556 -0.000 0.000 0.342 61 H C 0.302 175.607 175.328 -0.038 0.000 1.250 61 H CA -0.997 55.014 56.048 -0.063 0.000 1.217 61 H CB 0.749 30.473 29.762 -0.063 0.000 1.917 61 H HN 0.795 nan 8.280 nan 0.000 0.586 62 G N 1.436 110.312 108.800 0.126 0.000 3.353 62 G HA2 0.165 4.125 3.960 -0.000 0.000 0.247 62 G HA3 0.165 4.125 3.960 -0.000 0.000 0.247 62 G C 0.069 175.017 174.900 0.079 0.000 1.025 62 G CA 0.028 45.170 45.100 0.069 0.000 1.863 62 G HN 0.741 nan 8.290 nan 0.000 0.635 63 T N -2.133 112.466 114.554 0.075 0.000 2.907 63 T HA 0.418 4.768 4.350 -0.000 0.000 0.284 63 T C -0.371 174.356 174.700 0.045 0.000 1.004 63 T CA -0.891 61.256 62.100 0.079 0.000 1.063 63 T CB 2.451 71.380 68.868 0.102 0.000 0.992 63 T HN 0.136 nan 8.240 nan 0.000 0.483 64 D N 0.189 120.617 120.400 0.046 0.000 2.350 64 D HA 0.166 4.806 4.640 -0.000 0.000 0.249 64 D C 1.640 177.961 176.300 0.035 0.000 1.119 64 D CA -0.816 53.205 54.000 0.036 0.000 0.886 64 D CB 1.006 41.825 40.800 0.033 0.000 1.195 64 D HN 0.667 nan 8.370 nan 0.000 0.437 65 R N 2.224 122.741 120.500 0.029 0.000 2.120 65 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 65 R C 1.267 177.584 176.300 0.028 0.000 1.123 65 R CA 1.116 57.234 56.100 0.030 0.000 0.975 65 R CB -0.694 29.619 30.300 0.023 0.000 0.866 65 R HN 0.329 nan 8.270 nan 0.000 0.446 66 V N 1.758 121.686 119.914 0.023 0.000 2.232 66 V HA -0.208 3.912 4.120 -0.000 0.000 0.239 66 V C 2.646 178.755 176.094 0.025 0.000 1.040 66 V CA 2.239 64.551 62.300 0.020 0.000 0.996 66 V CB -0.994 30.838 31.823 0.016 0.000 0.638 66 V HN 0.616 nan 8.190 nan 0.000 0.453 67 T N -1.513 113.057 114.554 0.027 0.000 2.962 67 T HA 0.071 4.421 4.350 -0.000 0.000 0.270 67 T C 1.687 176.410 174.700 0.038 0.000 1.088 67 T CA 1.350 63.467 62.100 0.029 0.000 1.127 67 T CB -0.306 68.578 68.868 0.027 0.000 0.883 67 T HN 1.288 nan 8.240 nan 0.000 0.493 68 G N 1.044 109.872 108.800 0.047 0.000 2.189 68 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 68 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 68 G C 0.099 175.041 174.900 0.069 0.000 0.975 68 G CA 0.390 45.529 45.100 0.066 0.000 0.644 68 G HN 0.716 nan 8.290 nan 0.000 0.537 69 K N 0.334 120.766 120.400 0.054 0.000 2.174 69 K HA 0.509 4.829 4.320 -0.000 0.000 0.275 69 K C 0.809 177.441 176.600 0.054 0.000 1.015 69 K CA -0.603 55.713 56.287 0.048 0.000 0.933 69 K CB 0.291 32.813 32.500 0.036 0.000 1.025 69 K HN 0.251 nan 8.250 nan 0.000 0.463 70 M N 3.871 123.502 119.600 0.052 0.000 2.194 70 M HA 0.049 4.529 4.480 -0.000 0.000 0.347 70 M C -0.052 176.270 176.300 0.036 0.000 1.439 70 M CA -0.472 54.858 55.300 0.051 0.000 1.131 70 M CB 0.837 33.457 32.600 0.033 0.000 1.733 70 M HN 0.199 nan 8.290 nan 0.000 0.467 71 V N 4.143 124.080 119.914 0.038 0.000 2.790 71 V HA -0.185 3.935 4.120 -0.000 0.000 0.304 71 V C -0.009 176.101 176.094 0.026 0.000 1.142 71 V CA 0.557 62.876 62.300 0.032 0.000 1.282 71 V CB -0.287 31.557 31.823 0.036 0.000 0.877 71 V HN 0.808 nan 8.190 nan 0.000 0.504 72 D N 3.077 123.492 120.400 0.025 0.000 2.181 72 D HA 0.677 5.317 4.640 -0.000 0.000 0.248 72 D C 0.424 176.741 176.300 0.030 0.000 1.020 72 D CA -0.209 53.806 54.000 0.025 0.000 0.891 72 D CB 1.847 42.661 40.800 0.025 0.000 1.187 72 D HN 0.550 nan 8.370 nan 0.000 0.443 73 G N 0.247 109.068 108.800 0.034 0.000 3.414 73 G HA2 0.139 4.099 3.960 -0.000 0.000 0.189 73 G HA3 0.139 4.099 3.960 -0.000 0.000 0.189 73 G C 0.340 175.262 174.900 0.038 0.000 1.329 73 G CA -0.268 44.853 45.100 0.036 0.000 0.851 73 G HN 0.427 nan 8.290 nan 0.000 0.671 74 D N 0.197 120.635 120.400 0.064 0.000 2.286 74 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 74 D C 2.030 178.367 176.300 0.063 0.000 1.015 74 D CA 1.797 55.844 54.000 0.078 0.000 0.871 74 D CB -0.422 40.488 40.800 0.185 0.000 1.044 74 D HN 0.563 nan 8.370 nan 0.000 0.459 75 E N 0.154 120.404 120.200 0.083 0.000 2.118 75 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 75 E C 1.929 178.573 176.600 0.073 0.000 0.992 75 E CA 1.211 57.660 56.400 0.082 0.000 0.804 75 E CB -0.100 29.643 29.700 0.073 0.000 0.741 75 E HN 0.237 nan 8.360 nan 0.000 0.458 76 A N 1.035 123.890 122.820 0.058 0.000 1.930 76 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 76 A C 2.183 179.801 177.584 0.057 0.000 1.175 76 A CA 1.361 53.431 52.037 0.054 0.000 0.627 76 A CB -0.444 18.582 19.000 0.043 0.000 0.815 76 A HN 0.193 nan 8.150 nan 0.000 0.443 77 R N -0.419 120.106 120.500 0.042 0.000 2.075 77 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 77 R C 1.901 178.231 176.300 0.050 0.000 1.126 77 R CA 1.518 57.636 56.100 0.030 0.000 0.963 77 R CB -0.320 29.973 30.300 -0.011 0.000 0.858 77 R HN 0.550 nan 8.270 nan 0.000 0.435 78 I N 0.293 120.902 120.570 0.065 0.000 2.315 78 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 78 I C 2.514 178.799 176.117 0.281 0.000 1.117 78 I CA 0.817 62.200 61.300 0.140 0.000 1.404 78 I CB -0.169 37.922 38.000 0.152 0.000 1.071 78 I HN 0.113 nan 8.210 nan 0.000 0.419 79 R N 1.480 122.107 120.500 0.211 0.000 2.081 79 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 79 R C 2.258 178.674 176.300 0.193 0.000 1.131 79 R CA 1.610 57.837 56.100 0.212 0.000 0.960 79 R CB -0.525 29.843 30.300 0.114 0.000 0.856 79 R HN 0.072 nan 8.270 nan 0.000 0.436 80 R N 0.227 120.802 120.500 0.124 0.000 2.081 80 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 80 R C 2.280 178.630 176.300 0.083 0.000 1.131 80 R CA 2.086 58.239 56.100 0.089 0.000 0.960 80 R CB -0.604 29.732 30.300 0.060 0.000 0.856 80 R HN 0.439 nan 8.270 nan 0.000 0.436 81 M N -0.840 118.801 119.600 0.069 0.000 2.082 81 M HA -0.216 4.264 4.480 -0.000 0.000 0.258 81 M C 1.451 177.720 176.300 -0.051 0.000 1.069 81 M CA 1.976 57.261 55.300 -0.025 0.000 1.102 81 M CB -0.223 32.324 32.600 -0.088 0.000 1.336 81 M HN 0.196 nan 8.290 nan 0.000 0.404 82 F N 0.908 120.904 119.950 0.078 0.000 2.146 82 F HA -0.228 4.299 4.527 0.000 0.000 0.298 82 F C 2.156 177.994 175.800 0.064 0.000 1.096 82 F CA 1.580 59.642 58.000 0.103 0.000 1.275 82 F CB -0.741 38.336 39.000 0.128 0.000 1.008 82 F HN 0.235 nan 8.300 nan 0.000 0.480 83 D N 0.105 120.634 120.400 0.217 0.000 2.116 83 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 83 D C 1.835 178.177 176.300 0.069 0.000 0.998 83 D CA 1.446 55.509 54.000 0.105 0.000 0.836 83 D CB -0.758 40.084 40.800 0.070 0.000 0.951 83 D HN 0.387 nan 8.370 nan 0.000 0.449 84 N N -0.002 118.731 118.700 0.055 0.000 2.069 84 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 84 N C 1.943 177.472 175.510 0.032 0.000 1.031 84 N CA 0.845 53.910 53.050 0.025 0.000 0.852 84 N CB -0.125 38.357 38.487 -0.007 0.000 1.018 84 N HN 0.145 nan 8.380 nan 0.000 0.423 85 M N 0.806 120.439 119.600 0.054 0.000 2.159 85 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 85 M C 1.621 177.980 176.300 0.097 0.000 1.063 85 M CA 1.477 56.835 55.300 0.097 0.000 1.110 85 M CB 0.050 32.733 32.600 0.139 0.000 1.374 85 M HN 0.143 nan 8.290 nan 0.000 0.411 86 L N 0.058 121.343 121.223 0.104 0.000 2.131 86 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 86 L C 2.836 179.680 176.870 -0.044 0.000 1.087 86 L CA 0.838 55.697 54.840 0.032 0.000 0.767 86 L CB -0.987 41.100 42.059 0.048 0.000 0.917 86 L HN 0.383 nan 8.230 nan 0.000 0.441 87 A N 0.515 123.327 122.820 -0.014 0.000 1.873 87 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 87 A C 2.532 180.093 177.584 -0.039 0.000 1.193 87 A CA 2.250 54.272 52.037 -0.025 0.000 0.629 87 A CB -0.946 18.052 19.000 -0.004 0.000 0.826 87 A HN 0.404 nan 8.150 nan 0.000 0.447 88 A N -0.541 122.264 122.820 -0.024 0.000 1.933 88 A HA 0.155 4.475 4.320 -0.000 0.000 0.218 88 A C 2.496 180.028 177.584 -0.088 0.000 1.175 88 A CA 2.225 54.248 52.037 -0.023 0.000 0.628 88 A CB -0.976 18.038 19.000 0.022 0.000 0.814 88 A HN 1.146 nan 8.150 nan 0.000 0.444 89 A N -0.750 121.959 122.820 -0.185 0.000 1.898 89 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 89 A C 1.995 179.403 177.584 -0.292 0.000 1.181 89 A CA 1.507 53.301 52.037 -0.404 0.000 0.620 89 A CB -0.422 17.998 19.000 -0.967 0.000 0.819 89 A HN 0.478 nan 8.150 nan 0.000 0.442 90 E N -0.019 120.062 120.200 -0.199 0.000 2.058 90 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 90 E C 2.303 178.844 176.600 -0.099 0.000 0.997 90 E CA 1.247 57.566 56.400 -0.134 0.000 0.801 90 E CB -0.425 29.219 29.700 -0.094 0.000 0.746 90 E HN 0.551 nan 8.360 nan 0.000 0.450 91 A N 0.702 123.475 122.820 -0.078 0.000 2.084 91 A HA -0.111 4.209 4.320 -0.000 0.000 0.221 91 A C 1.929 179.485 177.584 -0.047 0.000 1.161 91 A CA 1.790 53.797 52.037 -0.050 0.000 0.653 91 A CB -0.186 18.796 19.000 -0.031 0.000 0.802 91 A HN 0.211 nan 8.150 nan 0.000 0.457 92 A N -1.846 120.933 122.820 -0.069 0.000 2.594 92 A HA 0.492 4.812 4.320 -0.000 0.000 0.287 92 A C 1.294 178.830 177.584 -0.081 0.000 1.227 92 A CA 0.728 52.732 52.037 -0.056 0.000 0.952 92 A CB -0.874 18.106 19.000 -0.034 0.000 1.161 92 A HN 1.861 nan 8.150 nan 0.000 0.524 93 G N -0.802 107.941 108.800 -0.096 0.000 2.272 93 G HA2 0.190 4.150 3.960 -0.000 0.000 0.280 93 G HA3 0.190 4.150 3.960 -0.000 0.000 0.280 93 G C 0.174 174.998 174.900 -0.126 0.000 1.067 93 G CA 0.417 45.458 45.100 -0.098 0.000 0.902 93 G HN 1.797 nan 8.290 nan 0.000 0.500 94 A N -0.538 122.171 122.820 -0.184 0.000 2.401 94 A HA 1.023 5.343 4.320 -0.000 0.000 0.310 94 A C 0.250 177.712 177.584 -0.203 0.000 1.075 94 A CA 0.476 52.390 52.037 -0.204 0.000 0.746 94 A CB 1.701 20.506 19.000 -0.325 0.000 1.277 94 A HN 1.820 nan 8.150 nan 0.000 0.425 95 T N -1.380 113.142 114.554 -0.053 0.000 2.949 95 T HA 0.401 4.751 4.350 -0.000 0.000 0.287 95 T C 1.076 175.873 174.700 0.162 0.000 1.034 95 T CA -0.069 62.026 62.100 -0.009 0.000 1.018 95 T CB 1.268 70.128 68.868 -0.014 0.000 1.135 95 T HN 0.835 nan 8.240 nan 0.000 0.532 96 K N 0.346 120.794 120.400 0.081 0.000 2.218 96 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 96 K C 2.011 178.842 176.600 0.385 0.000 1.046 96 K CA 1.652 58.015 56.287 0.126 0.000 0.933 96 K CB -0.804 31.390 32.500 -0.510 0.000 0.728 96 K HN 0.596 nan 8.250 nan 0.000 0.454 97 A N 1.665 124.623 122.820 0.231 0.000 2.167 97 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 97 A C 1.014 178.741 177.584 0.239 0.000 1.151 97 A CA 1.022 53.206 52.037 0.245 0.000 0.735 97 A CB -0.014 19.055 19.000 0.115 0.000 0.802 97 A HN 0.377 nan 8.150 nan 0.000 0.467 98 D N 0.520 121.097 120.400 0.294 0.000 2.328 98 D HA 0.232 4.872 4.640 -0.000 0.000 0.221 98 D C 0.621 177.106 176.300 0.309 0.000 1.072 98 D CA 0.483 54.662 54.000 0.299 0.000 0.850 98 D CB 0.052 41.015 40.800 0.272 0.000 0.922 98 D HN 0.377 nan 8.370 nan 0.000 0.516 99 A N 1.326 124.258 122.820 0.186 0.000 2.476 99 A HA 0.214 4.534 4.320 -0.000 0.000 0.275 99 A C 1.524 179.017 177.584 -0.151 0.000 1.133 99 A CA -0.226 51.640 52.037 -0.286 0.000 0.797 99 A CB 0.235 19.140 19.000 -0.158 0.000 1.081 99 A HN 0.116 nan 8.150 nan 0.000 0.510 100 V N 0.699 120.511 119.914 -0.170 0.000 3.307 100 V HA 0.362 4.482 4.120 -0.000 0.000 0.253 100 V C 0.731 176.761 176.094 -0.108 0.000 1.149 100 V CA 0.888 63.147 62.300 -0.068 0.000 1.112 100 V CB -0.594 31.253 31.823 0.040 0.000 0.777 100 V HN 0.803 nan 8.190 nan 0.000 0.464 101 R N -0.089 120.306 120.500 -0.175 0.000 2.626 101 R HA 0.684 5.024 4.340 -0.000 0.000 0.274 101 R C -2.168 174.030 176.300 -0.170 0.000 1.031 101 R CA -0.777 55.238 56.100 -0.142 0.000 0.898 101 R CB 2.149 32.399 30.300 -0.084 0.000 1.222 101 R HN 0.362 nan 8.270 nan 0.000 0.455 102 L N 3.195 124.335 121.223 -0.138 0.000 2.446 102 L HA 0.399 4.739 4.340 -0.000 0.000 0.268 102 L C -0.963 175.818 176.870 -0.149 0.000 0.975 102 L CA -0.661 54.108 54.840 -0.118 0.000 0.848 102 L CB 2.501 44.513 42.059 -0.080 0.000 1.225 102 L HN 0.669 nan 8.230 nan 0.000 0.410 103 T N 2.581 117.021 114.554 -0.190 0.000 2.756 103 T HA 0.482 4.832 4.350 -0.000 0.000 0.290 103 T C -0.098 174.250 174.700 -0.587 0.000 0.985 103 T CA -0.398 61.479 62.100 -0.371 0.000 0.955 103 T CB 1.854 70.515 68.868 -0.345 0.000 0.930 103 T HN 0.114 nan 8.240 nan 0.000 0.451 104 V N 4.595 124.170 119.914 -0.563 0.000 2.435 104 V HA 0.545 4.665 4.120 -0.000 0.000 0.290 104 V C -0.811 174.939 176.094 -0.573 0.000 1.030 104 V CA -0.859 61.178 62.300 -0.439 0.000 0.881 104 V CB 0.856 32.581 31.823 -0.163 0.000 0.983 104 V HN 0.756 nan 8.190 nan 0.000 0.445 105 F N 4.483 124.425 119.950 -0.015 0.000 2.444 105 F HA 0.733 5.260 4.527 0.000 0.000 0.342 105 F C 0.152 175.952 175.800 0.001 0.000 1.121 105 F CA -0.834 57.163 58.000 -0.006 0.000 0.997 105 F CB 1.899 40.890 39.000 -0.016 0.000 1.130 105 F HN 0.392 nan 8.300 nan 0.000 0.454 106 V N -0.502 119.522 119.914 0.184 0.000 3.001 106 V HA 0.558 4.678 4.120 -0.000 0.000 0.314 106 V C 0.165 176.358 176.094 0.164 0.000 1.099 106 V CA -0.561 61.831 62.300 0.153 0.000 0.989 106 V CB 1.561 33.492 31.823 0.180 0.000 1.040 106 V HN 0.711 nan 8.190 nan 0.000 0.434 107 T N 0.565 115.235 114.554 0.193 0.000 3.054 107 T HA 0.126 4.476 4.350 -0.000 0.000 0.259 107 T C 0.149 174.958 174.700 0.181 0.000 1.092 107 T CA 1.590 63.793 62.100 0.172 0.000 1.121 107 T CB -0.279 68.680 68.868 0.151 0.000 0.912 107 T HN 0.921 nan 8.240 nan 0.000 0.489 108 D N 0.604 121.155 120.400 0.252 0.000 2.375 108 D HA 0.154 4.794 4.640 -0.000 0.000 0.241 108 D C 0.634 176.956 176.300 0.037 0.000 1.361 108 D CA -0.267 53.771 54.000 0.063 0.000 0.995 108 D CB 1.482 42.219 40.800 -0.106 0.000 1.312 108 D HN -0.076 nan 8.370 nan 0.000 0.576 109 V N 3.976 123.914 119.914 0.041 0.000 2.548 109 V HA -0.080 4.040 4.120 -0.000 0.000 0.249 109 V C 2.181 178.270 176.094 -0.008 0.000 1.055 109 V CA 2.414 64.739 62.300 0.042 0.000 1.065 109 V CB -0.145 31.701 31.823 0.037 0.000 0.681 109 V HN 0.639 nan 8.190 nan 0.000 0.462 110 A N -0.527 122.265 122.820 -0.046 0.000 1.933 110 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 110 A C 2.338 179.858 177.584 -0.106 0.000 1.175 110 A CA 2.130 54.130 52.037 -0.063 0.000 0.628 110 A CB -0.452 18.511 19.000 -0.062 0.000 0.814 110 A HN 0.575 nan 8.150 nan 0.000 0.444 111 K N -2.363 117.907 120.400 -0.216 0.000 2.166 111 K HA -0.031 4.289 4.320 -0.000 0.000 0.201 111 K C 1.275 177.682 176.600 -0.321 0.000 1.052 111 K CA 1.004 57.070 56.287 -0.369 0.000 0.969 111 K CB -0.068 32.034 32.500 -0.664 0.000 0.761 111 K HN 0.495 nan 8.250 nan 0.000 0.459 112 Y N -0.007 120.307 120.300 0.023 0.000 2.507 112 Y HA 0.222 4.772 4.550 -0.000 0.000 0.263 112 Y C 2.059 177.981 175.900 0.036 0.000 1.093 112 Y CA -0.157 57.964 58.100 0.034 0.000 1.285 112 Y CB -0.038 38.446 38.460 0.041 0.000 1.115 112 Y HN -0.038 nan 8.280 nan 0.000 0.533 113 R N 0.771 121.355 120.500 0.140 0.000 2.091 113 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 113 R C -0.983 175.354 176.300 0.063 0.000 1.136 113 R CA 1.594 57.745 56.100 0.084 0.000 0.959 113 R CB -1.124 29.198 30.300 0.037 0.000 0.856 113 R HN 0.228 nan 8.270 nan 0.000 0.437 114 P HA -0.081 nan 4.420 nan 0.000 0.216 114 P C 1.462 178.799 177.300 0.062 0.000 1.153 114 P CA 0.952 64.073 63.100 0.035 0.000 0.848 114 P CB -0.025 31.688 31.700 0.021 0.000 0.787 115 V N -0.281 119.697 119.914 0.107 0.000 2.332 115 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 115 V C 2.488 178.658 176.094 0.126 0.000 1.055 115 V CA 1.788 64.167 62.300 0.131 0.000 1.038 115 V CB -1.434 30.513 31.823 0.206 0.000 0.651 115 V HN -0.033 nan 8.190 nan 0.000 0.450 116 V N 0.701 120.704 119.914 0.147 0.000 2.490 116 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 116 V C 2.366 178.502 176.094 0.069 0.000 1.061 116 V CA 1.957 64.354 62.300 0.162 0.000 1.064 116 V CB -0.868 31.069 31.823 0.189 0.000 0.670 116 V HN 0.576 nan 8.190 nan 0.000 0.461 117 N N 0.272 118.993 118.700 0.034 0.000 2.084 117 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 117 N C 1.892 177.400 175.510 -0.003 0.000 1.030 117 N CA 1.445 54.485 53.050 -0.016 0.000 0.849 117 N CB -0.324 38.145 38.487 -0.031 0.000 1.012 117 N HN 0.474 nan 8.380 nan 0.000 0.423 118 K N 1.104 121.517 120.400 0.021 0.000 2.009 118 K HA -0.078 4.242 4.320 -0.000 0.000 0.210 118 K C 1.885 178.500 176.600 0.025 0.000 1.049 118 K CA 1.048 57.352 56.287 0.028 0.000 0.929 118 K CB -0.088 32.434 32.500 0.037 0.000 0.714 118 K HN -0.091 nan 8.250 nan 0.000 0.440 119 V N 1.743 121.667 119.914 0.017 0.000 2.332 119 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 119 V C 2.369 178.413 176.094 -0.083 0.000 1.055 119 V CA 1.784 64.067 62.300 -0.029 0.000 1.038 119 V CB -0.466 31.351 31.823 -0.010 0.000 0.651 119 V HN 0.431 nan 8.190 nan 0.000 0.450 120 Q N -0.484 119.274 119.800 -0.070 0.000 2.167 120 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 120 Q C 2.323 178.484 176.000 0.268 0.000 0.970 120 Q CA 1.196 57.053 55.803 0.090 0.000 0.855 120 Q CB -0.163 28.577 28.738 0.004 0.000 0.911 120 Q HN 0.596 nan 8.270 nan 0.000 0.438 121 K N 0.614 121.110 120.400 0.159 0.000 2.026 121 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 121 K C 1.618 178.297 176.600 0.132 0.000 1.048 121 K CA 1.604 58.000 56.287 0.181 0.000 0.929 121 K CB 0.101 32.662 32.500 0.101 0.000 0.713 121 K HN 0.146 nan 8.250 nan 0.000 0.439 122 D N 0.537 120.976 120.400 0.066 0.000 2.097 122 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 122 D C 1.881 178.167 176.300 -0.023 0.000 0.989 122 D CA 1.240 55.250 54.000 0.018 0.000 0.827 122 D CB -0.177 40.621 40.800 -0.003 0.000 0.966 122 D HN 0.218 nan 8.370 nan 0.000 0.456 123 I N -0.855 119.683 120.570 -0.052 0.000 2.333 123 I HA -0.131 4.039 4.170 -0.000 0.000 0.246 123 I C 2.027 177.961 176.117 -0.306 0.000 1.106 123 I CA 0.685 61.833 61.300 -0.253 0.000 1.411 123 I CB -0.023 37.681 38.000 -0.493 0.000 1.082 123 I HN 0.060 nan 8.210 nan 0.000 0.420 124 W N 1.257 122.522 121.300 -0.058 0.000 3.177 124 W HA 0.288 4.948 4.660 -0.000 0.000 0.309 124 W C 1.568 177.999 176.519 -0.146 0.000 1.224 124 W CA 0.903 58.183 57.345 -0.107 0.000 1.718 124 W CB -0.192 29.192 29.460 -0.126 0.000 1.078 124 W HN 0.292 nan 8.180 nan 0.000 0.618 125 G N 2.165 111.038 108.800 0.122 0.000 2.561 125 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.289 125 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.289 125 G C 0.213 175.166 174.900 0.088 0.000 1.169 125 G CA 0.912 46.052 45.100 0.067 0.000 0.980 125 G HN 0.135 nan 8.290 nan 0.000 0.550 126 D N 3.133 123.545 120.400 0.020 0.000 2.460 126 D HA 0.485 5.125 4.640 -0.000 0.000 0.229 126 D C 1.205 177.443 176.300 -0.103 0.000 1.170 126 D CA 1.738 55.765 54.000 0.046 0.000 0.827 126 D CB -0.225 40.601 40.800 0.042 0.000 0.973 126 D HN 1.682 nan 8.370 nan 0.000 0.496 127 G N 2.042 110.547 108.800 -0.491 0.000 2.710 127 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.668 127 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.668 127 G C -2.491 172.224 174.900 -0.310 0.000 1.320 127 G CA -1.184 43.438 45.100 -0.796 0.000 0.860 127 G HN 0.080 nan 8.290 nan 0.000 0.538 128 P HA 0.542 nan 4.420 nan 0.000 0.274 128 P C -0.923 176.112 177.300 -0.442 0.000 1.231 128 P CA -0.084 62.861 63.100 -0.257 0.000 0.790 128 P CB 0.288 31.942 31.700 -0.076 0.000 0.951 129 Y N 0.974 121.178 120.300 -0.159 0.000 2.387 129 Y HA 0.415 4.965 4.550 -0.000 0.000 0.330 129 Y C -1.357 174.318 175.900 -0.375 0.000 1.133 129 Y CA -2.072 55.783 58.100 -0.408 0.000 1.152 129 Y CB 0.260 38.519 38.460 -0.335 0.000 1.215 129 Y HN 0.329 nan 8.280 nan 0.000 0.466 130 P HA 0.252 nan 4.420 nan 0.000 0.276 130 P C -2.759 174.431 177.300 -0.184 0.000 1.252 130 P CA -1.839 61.115 63.100 -0.243 0.000 0.802 130 P CB 0.322 31.844 31.700 -0.297 0.000 1.035 131 P HA 0.168 nan 4.420 nan 0.000 0.267 131 P C -0.072 177.151 177.300 -0.129 0.000 1.209 131 P CA 0.229 63.264 63.100 -0.109 0.000 0.763 131 P CB 0.264 31.916 31.700 -0.081 0.000 0.816 132 R N 1.073 121.497 120.500 -0.126 0.000 2.960 132 R HA 0.935 5.275 4.340 -0.000 0.000 0.249 132 R C -0.716 175.516 176.300 -0.113 0.000 1.192 132 R CA -0.830 55.194 56.100 -0.126 0.000 1.035 132 R CB 0.961 31.185 30.300 -0.128 0.000 1.234 132 R HN 0.343 nan 8.270 nan 0.000 0.493 133 T N -0.695 113.781 114.554 -0.129 0.000 3.159 133 T HA 0.456 4.806 4.350 -0.000 0.000 0.343 133 T C -1.815 172.787 174.700 -0.162 0.000 1.364 133 T CA -0.689 61.336 62.100 -0.125 0.000 1.102 133 T CB 1.577 70.381 68.868 -0.107 0.000 1.263 133 T HN 0.361 nan 8.240 nan 0.000 0.477 134 V N 5.826 125.671 119.914 -0.116 0.000 2.462 134 V HA 0.542 4.662 4.120 -0.000 0.000 0.288 134 V C -0.584 175.480 176.094 -0.051 0.000 1.020 134 V CA -0.658 61.581 62.300 -0.102 0.000 0.857 134 V CB 1.139 32.931 31.823 -0.051 0.000 1.013 134 V HN 0.855 nan 8.190 nan 0.000 0.431 135 L N 3.170 124.371 121.223 -0.037 0.000 2.342 135 L HA 0.673 5.013 4.340 -0.000 0.000 0.271 135 L C -0.073 176.854 176.870 0.095 0.000 1.008 135 L CA -0.690 54.178 54.840 0.047 0.000 0.818 135 L CB 1.702 43.828 42.059 0.110 0.000 1.296 135 L HN 0.558 nan 8.230 nan 0.000 0.427 136 Q N 0.958 120.809 119.800 0.084 0.000 2.340 136 Q HA 0.613 4.953 4.340 -0.000 0.000 0.249 136 Q C -1.348 174.714 176.000 0.103 0.000 0.957 136 Q CA -0.271 55.587 55.803 0.092 0.000 0.882 136 Q CB 1.723 30.497 28.738 0.060 0.000 1.235 136 Q HN 0.518 nan 8.270 nan 0.000 0.439 137 V N 4.562 124.534 119.914 0.096 0.000 2.969 137 V HA 0.268 4.388 4.120 -0.000 0.000 0.304 137 V C -2.124 173.993 176.094 0.039 0.000 1.192 137 V CA -1.459 60.881 62.300 0.067 0.000 0.962 137 V CB 2.298 34.169 31.823 0.081 0.000 1.045 137 V HN 0.861 nan 8.190 nan 0.000 0.428 138 P HA 0.178 nan 4.420 nan 0.000 0.219 138 P C -0.128 177.172 177.300 0.001 0.000 1.150 138 P CA 1.300 64.405 63.100 0.008 0.000 0.814 138 P CB 0.318 32.016 31.700 -0.003 0.000 0.787 139 A N -2.031 120.779 122.820 -0.017 0.000 2.586 139 A HA 0.675 4.995 4.320 -0.000 0.000 0.291 139 A C -1.729 175.819 177.584 -0.061 0.000 1.062 139 A CA -0.520 51.498 52.037 -0.032 0.000 0.666 139 A CB 0.341 19.321 19.000 -0.034 0.000 1.281 139 A HN -0.029 nan 8.150 nan 0.000 0.421 140 L N 0.074 121.249 121.223 -0.080 0.000 2.277 140 L HA 0.454 4.794 4.340 -0.000 0.000 0.254 140 L C -0.633 176.147 176.870 -0.149 0.000 1.044 140 L CA -1.200 53.569 54.840 -0.117 0.000 0.842 140 L CB 1.483 43.472 42.059 -0.116 0.000 1.422 140 L HN 0.710 nan 8.230 nan 0.000 0.422 141 D N 1.605 121.903 120.400 -0.170 0.000 2.982 141 D HA -0.131 4.509 4.640 -0.000 0.000 0.222 141 D C 0.741 176.851 176.300 -0.317 0.000 1.124 141 D CA 1.228 55.110 54.000 -0.197 0.000 0.810 141 D CB 0.392 41.116 40.800 -0.125 0.000 1.152 141 D HN 0.554 nan 8.370 nan 0.000 0.538 142 Q N 1.021 120.709 119.800 -0.187 0.000 2.324 142 Q HA -0.277 4.063 4.340 -0.000 0.000 0.200 142 Q C 0.924 176.839 176.000 -0.141 0.000 0.645 142 Q CA 1.342 57.047 55.803 -0.164 0.000 1.377 142 Q CB -1.217 27.387 28.738 -0.223 0.000 1.486 142 Q HN 0.937 nan 8.270 nan 0.000 0.796 143 G N 0.386 109.101 108.800 -0.143 0.000 2.137 143 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.237 143 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.237 143 G C -0.196 174.639 174.900 -0.108 0.000 1.002 143 G CA 0.305 45.348 45.100 -0.096 0.000 0.702 143 G HN 0.451 nan 8.290 nan 0.000 0.515 144 D N -0.365 119.927 120.400 -0.179 0.000 2.384 144 D HA 0.362 5.002 4.640 -0.000 0.000 0.244 144 D C 2.191 178.420 176.300 -0.119 0.000 1.251 144 D CA 0.233 54.132 54.000 -0.167 0.000 0.961 144 D CB 0.546 41.191 40.800 -0.259 0.000 1.116 144 D HN 0.479 nan 8.370 nan 0.000 0.484 145 I N -1.641 118.843 120.570 -0.142 0.000 3.228 145 I HA 0.363 4.533 4.170 -0.000 0.000 0.279 145 I C 0.542 176.550 176.117 -0.181 0.000 1.221 145 I CA 0.048 61.234 61.300 -0.190 0.000 1.458 145 I CB 0.313 38.039 38.000 -0.456 0.000 1.105 145 I HN 0.172 nan 8.210 nan 0.000 0.445 146 A N 0.696 123.433 122.820 -0.138 0.000 2.587 146 A HA 0.817 5.137 4.320 -0.000 0.000 0.293 146 A C -1.065 176.523 177.584 0.005 0.000 1.087 146 A CA -0.437 51.567 52.037 -0.055 0.000 0.692 146 A CB 1.810 20.759 19.000 -0.086 0.000 1.291 146 A HN 0.352 nan 8.150 nan 0.000 0.407 147 E N 0.078 120.317 120.200 0.065 0.000 2.412 147 E HA 0.696 5.046 4.350 -0.000 0.000 0.279 147 E C -2.094 174.572 176.600 0.110 0.000 0.984 147 E CA -0.522 55.946 56.400 0.112 0.000 0.788 147 E CB 2.096 31.895 29.700 0.164 0.000 1.277 147 E HN 0.752 nan 8.360 nan 0.000 0.455 148 I N 2.339 122.939 120.570 0.050 0.000 2.644 148 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 148 I C -1.834 174.301 176.117 0.032 0.000 1.180 148 I CA -0.701 60.577 61.300 -0.037 0.000 1.040 148 I CB 1.710 39.563 38.000 -0.246 0.000 1.255 148 I HN 0.507 nan 8.210 nan 0.000 0.422 149 D N 6.266 126.700 120.400 0.057 0.000 2.256 149 D HA 0.549 5.189 4.640 -0.000 0.000 0.240 149 D C -0.124 176.204 176.300 0.047 0.000 1.062 149 D CA 0.012 54.071 54.000 0.099 0.000 0.832 149 D CB 2.202 43.103 40.800 0.168 0.000 1.135 149 D HN 0.678 nan 8.370 nan 0.000 0.484 150 G N 0.701 109.561 108.800 0.101 0.000 2.452 150 G HA2 0.593 4.553 3.960 -0.000 0.000 0.324 150 G HA3 0.593 4.553 3.960 -0.000 0.000 0.324 150 G C -0.596 174.346 174.900 0.069 0.000 1.214 150 G CA -0.433 44.687 45.100 0.034 0.000 0.947 150 G HN 0.268 nan 8.290 nan 0.000 0.478 151 T N 0.706 115.165 114.554 -0.158 0.000 2.876 151 T HA 0.683 5.033 4.350 -0.000 0.000 0.289 151 T C -1.322 173.215 174.700 -0.271 0.000 1.014 151 T CA -0.165 61.859 62.100 -0.126 0.000 0.986 151 T CB 1.326 70.113 68.868 -0.136 0.000 1.021 151 T HN 0.309 nan 8.240 nan 0.000 0.458 152 F N 1.302 121.229 119.950 -0.038 0.000 2.601 152 F HA 0.539 5.066 4.527 0.000 0.000 0.309 152 F C -1.053 174.786 175.800 0.066 0.000 1.089 152 F CA -1.124 56.903 58.000 0.044 0.000 0.940 152 F CB 1.800 40.812 39.000 0.020 0.000 1.273 152 F HN 0.518 nan 8.300 nan 0.000 0.450 153 Y N 2.206 122.535 120.300 0.048 0.000 2.328 153 Y HA 0.748 5.298 4.550 -0.000 0.000 0.336 153 Y C -0.925 174.888 175.900 -0.144 0.000 0.960 153 Y CA -1.438 56.492 58.100 -0.284 0.000 1.134 153 Y CB 1.578 39.839 38.460 -0.332 0.000 1.166 153 Y HN 0.645 nan 8.280 nan 0.000 0.464 154 A N 7.765 130.220 122.820 -0.609 0.000 3.124 154 A HA 0.473 4.793 4.320 -0.000 0.000 0.295 154 A C -3.075 174.238 177.584 -0.452 0.000 1.199 154 A CA -1.195 50.577 52.037 -0.443 0.000 0.845 154 A CB -0.052 18.836 19.000 -0.187 0.000 1.381 154 A HN 0.520 nan 8.150 nan 0.000 0.537 155 P HA 0.370 nan 4.420 nan 0.000 0.269 155 P C 0.948 178.127 177.300 -0.202 0.000 1.209 155 P CA 0.463 63.342 63.100 -0.369 0.000 0.776 155 P CB 0.729 32.218 31.700 -0.352 0.000 0.876 156 A N 0.000 122.745 122.820 -0.125 0.000 2.254 156 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 156 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 156 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486