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 2r3u_1_C DATA FIRST_RESID 42 DATA SEQUENCE MTPASYNLAV RRAAPAVVNV YNRXXXXXXX XXLEIRTLGS GVIMDQRGYI DATA SEQUENCE ITNKHVINDA DQIIVALQDG RVFEALLVGS DSLTDLAVLK INATGGLPTI DATA SEQUENCE PINARRVPHI GDVVLAIGNP YNLGQTITQG IISATGXXXX XXXXXXNFLQ DATA SEQUENCE TDASINHGNS GGALVNSLGE LMGINTLSFD XXXXXXTPEG IGFAIPFQLA DATA SEQUENCE TKIMDKLIRD 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 42 M HA 0.000 nan 4.480 nan 0.000 0.227 42 M C 0.000 176.288 176.300 -0.019 0.000 1.140 42 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 42 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 43 T N 1.730 116.269 114.554 -0.025 0.000 2.861 43 T HA 0.760 5.109 4.350 -0.001 0.000 0.287 43 T C -2.446 172.230 174.700 -0.040 0.000 1.003 43 T CA -0.831 61.251 62.100 -0.030 0.000 0.977 43 T CB 1.570 70.419 68.868 -0.031 0.000 0.996 43 T HN 0.347 nan 8.240 nan 0.000 0.448 44 P HA 0.464 nan 4.420 nan 0.000 0.271 44 P C -0.814 176.435 177.300 -0.085 0.000 1.216 44 P CA -0.593 62.474 63.100 -0.054 0.000 0.776 44 P CB 0.293 31.966 31.700 -0.044 0.000 0.881 45 A N 1.950 124.708 122.820 -0.103 0.000 2.524 45 A HA 0.447 4.766 4.320 -0.001 0.000 0.250 45 A C 0.486 177.927 177.584 -0.238 0.000 1.078 45 A CA 0.414 52.348 52.037 -0.171 0.000 0.761 45 A CB -0.370 18.534 19.000 -0.161 0.000 1.012 45 A HN 0.519 nan 8.150 nan 0.000 0.500 46 S N 1.192 116.694 115.700 -0.330 0.000 2.607 46 S HA 0.643 5.112 4.470 -0.001 0.000 0.273 46 S C -1.000 173.329 174.600 -0.452 0.000 1.148 46 S CA -0.468 57.537 58.200 -0.326 0.000 0.833 46 S CB 0.781 63.901 63.200 -0.134 0.000 1.130 46 S HN 0.561 nan 8.310 nan 0.000 0.470 47 Y N 2.232 122.530 120.300 -0.003 0.000 2.713 47 Y HA 0.387 4.937 4.550 -0.000 0.000 0.269 47 Y C 1.792 177.690 175.900 -0.004 0.000 1.106 47 Y CA -0.530 57.567 58.100 -0.004 0.000 1.174 47 Y CB 0.248 38.705 38.460 -0.004 0.000 1.186 47 Y HN 0.723 nan 8.280 nan 0.000 0.555 48 N N 0.871 119.616 118.700 0.075 0.000 2.244 48 N HA -0.160 4.580 4.740 -0.001 0.000 0.183 48 N C 1.936 177.474 175.510 0.047 0.000 1.016 48 N CA 0.938 54.019 53.050 0.051 0.000 0.866 48 N CB 0.128 38.626 38.487 0.018 0.000 0.980 48 N HN 0.488 nan 8.380 nan 0.000 0.430 49 L N 1.730 122.980 121.223 0.044 0.000 2.013 49 L HA -0.116 4.224 4.340 -0.001 0.000 0.212 49 L C 2.394 179.289 176.870 0.042 0.000 1.073 49 L CA 2.104 56.966 54.840 0.036 0.000 0.753 49 L CB -1.075 41.004 42.059 0.034 0.000 0.890 49 L HN 0.194 nan 8.230 nan 0.000 0.432 50 A N -1.173 121.687 122.820 0.067 0.000 1.902 50 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 50 A C 2.262 179.865 177.584 0.031 0.000 1.181 50 A CA 2.030 54.096 52.037 0.048 0.000 0.623 50 A CB -1.140 17.898 19.000 0.063 0.000 0.818 50 A HN 0.335 nan 8.150 nan 0.000 0.443 51 V N 0.254 120.194 119.914 0.044 0.000 2.261 51 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 51 V C 2.740 178.846 176.094 0.020 0.000 1.047 51 V CA 2.129 64.447 62.300 0.030 0.000 1.015 51 V CB -0.826 31.020 31.823 0.038 0.000 0.642 51 V HN 0.452 nan 8.190 nan 0.000 0.446 52 R N 0.095 120.607 120.500 0.021 0.000 2.103 52 R HA -0.138 4.201 4.340 -0.001 0.000 0.242 52 R C 2.358 178.663 176.300 0.009 0.000 1.142 52 R CA 1.545 57.653 56.100 0.014 0.000 0.960 52 R CB -0.779 29.529 30.300 0.013 0.000 0.858 52 R HN 0.521 nan 8.270 nan 0.000 0.439 53 R N -0.435 120.069 120.500 0.007 0.000 2.062 53 R HA 0.018 4.357 4.340 -0.001 0.000 0.229 53 R C 2.163 178.459 176.300 -0.005 0.000 1.128 53 R CA 1.507 57.607 56.100 -0.000 0.000 0.960 53 R CB -0.146 30.152 30.300 -0.003 0.000 0.855 53 R HN 0.220 nan 8.270 nan 0.000 0.432 54 A N 0.461 123.278 122.820 -0.005 0.000 1.920 54 A HA 0.215 4.534 4.320 -0.001 0.000 0.209 54 A C 2.249 179.830 177.584 -0.005 0.000 1.229 54 A CA 0.700 52.730 52.037 -0.010 0.000 0.671 54 A CB -0.520 18.469 19.000 -0.017 0.000 0.886 54 A HN 0.300 nan 8.150 nan 0.000 0.461 55 A N 0.908 123.728 122.820 0.000 0.000 1.915 55 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 55 A C 0.138 177.726 177.584 0.005 0.000 1.198 55 A CA 2.371 54.411 52.037 0.004 0.000 0.647 55 A CB -1.938 17.067 19.000 0.010 0.000 0.825 55 A HN 0.431 nan 8.150 nan 0.000 0.456 56 P HA -0.140 nan 4.420 nan 0.000 0.217 56 P C 1.462 178.763 177.300 0.003 0.000 1.148 56 P CA 1.901 65.006 63.100 0.008 0.000 0.828 56 P CB -0.093 31.611 31.700 0.007 0.000 0.783 57 A N -1.303 121.515 122.820 -0.003 0.000 2.167 57 A HA 0.055 4.374 4.320 -0.001 0.000 0.214 57 A C 0.933 178.511 177.584 -0.009 0.000 1.151 57 A CA 0.464 52.496 52.037 -0.009 0.000 0.735 57 A CB -0.705 18.289 19.000 -0.010 0.000 0.802 57 A HN 0.026 nan 8.150 nan 0.000 0.467 58 V N 1.323 121.233 119.914 -0.006 0.000 2.498 58 V HA 0.398 4.518 4.120 -0.001 0.000 0.279 58 V C 0.362 176.453 176.094 -0.005 0.000 1.048 58 V CA -0.224 62.071 62.300 -0.009 0.000 0.967 58 V CB 1.018 32.834 31.823 -0.011 0.000 0.988 58 V HN 0.371 nan 8.190 nan 0.000 0.473 59 V N 2.296 122.203 119.914 -0.012 0.000 3.103 59 V HA 0.638 4.758 4.120 -0.001 0.000 0.318 59 V C -0.363 175.717 176.094 -0.023 0.000 1.114 59 V CA -1.059 61.241 62.300 -0.000 0.000 1.020 59 V CB 2.027 33.851 31.823 0.001 0.000 1.085 59 V HN 0.826 nan 8.190 nan 0.000 0.446 60 N N 0.592 119.291 118.700 -0.003 0.000 2.444 60 N HA 0.609 5.348 4.740 -0.001 0.000 0.262 60 N C -1.146 174.276 175.510 -0.147 0.000 0.974 60 N CA -0.546 52.441 53.050 -0.104 0.000 0.933 60 N CB 2.014 40.482 38.487 -0.033 0.000 1.137 60 N HN 0.600 nan 8.380 nan 0.000 0.498 61 V N 3.408 123.159 119.914 -0.271 0.000 2.407 61 V HA 0.298 4.417 4.120 -0.001 0.000 0.278 61 V C -0.808 175.071 176.094 -0.358 0.000 1.037 61 V CA -0.369 61.818 62.300 -0.189 0.000 0.900 61 V CB 0.075 31.823 31.823 -0.125 0.000 0.983 61 V HN 0.543 nan 8.190 nan 0.000 0.459 62 Y N 2.790 123.087 120.300 -0.005 0.000 2.393 62 Y HA 0.388 4.937 4.550 -0.001 0.000 0.341 62 Y C 0.363 176.266 175.900 0.004 0.000 0.988 62 Y CA -0.700 57.400 58.100 -0.000 0.000 1.078 62 Y CB 1.520 39.985 38.460 0.009 0.000 1.203 62 Y HN 0.633 nan 8.280 nan 0.000 0.453 63 N N 3.714 122.498 118.700 0.140 0.000 2.501 63 N HA 0.395 5.135 4.740 -0.001 0.000 0.245 63 N C -0.816 174.752 175.510 0.097 0.000 0.974 63 N CA -0.530 52.574 53.050 0.091 0.000 0.941 63 N CB 0.503 39.022 38.487 0.054 0.000 1.122 63 N HN 0.657 nan 8.380 nan 0.000 0.507 75 E N -0.662 119.551 120.200 0.023 0.000 2.604 75 E HA 0.886 5.235 4.350 -0.001 0.000 0.201 75 E C -0.701 175.927 176.600 0.047 0.000 0.728 75 E CA -0.002 56.414 56.400 0.028 0.000 1.030 75 E CB 1.056 30.773 29.700 0.029 0.000 1.759 75 E HN 1.285 nan 8.360 nan 0.000 0.377 76 I N 0.662 121.269 120.570 0.063 0.000 2.382 76 I HA 0.559 4.728 4.170 -0.001 0.000 0.285 76 I C 1.565 177.735 176.117 0.089 0.000 1.007 76 I CA -0.355 61.002 61.300 0.096 0.000 1.142 76 I CB 1.658 39.735 38.000 0.129 0.000 1.289 76 I HN 0.768 nan 8.210 nan 0.000 0.453 77 R N 3.680 124.231 120.500 0.084 0.000 2.223 77 R HA 0.314 4.653 4.340 -0.001 0.000 0.198 77 R C 0.843 177.199 176.300 0.093 0.000 0.984 77 R CA 1.168 57.312 56.100 0.074 0.000 1.018 77 R CB 0.343 30.679 30.300 0.060 0.000 0.945 77 R HN 0.648 nan 8.270 nan 0.000 0.479 78 T N -1.263 113.356 114.554 0.108 0.000 2.886 78 T HA 0.471 4.821 4.350 -0.001 0.000 0.341 78 T C -1.843 172.891 174.700 0.057 0.000 1.839 78 T CA 0.034 62.211 62.100 0.128 0.000 1.052 78 T CB 0.404 69.350 68.868 0.130 0.000 1.715 78 T HN 0.795 nan 8.240 nan 0.000 0.504 79 L N 0.539 121.740 121.223 -0.035 0.000 2.341 79 L HA 1.104 5.443 4.340 -0.001 0.000 0.254 79 L C 0.074 176.766 176.870 -0.296 0.000 1.040 79 L CA -0.820 53.894 54.840 -0.211 0.000 0.837 79 L CB 1.546 43.432 42.059 -0.289 0.000 1.425 79 L HN 0.990 nan 8.230 nan 0.000 0.414 80 G N -0.199 108.402 108.800 -0.333 0.000 2.588 80 G HA2 0.677 4.637 3.960 -0.001 0.000 0.281 80 G HA3 0.677 4.637 3.960 -0.001 0.000 0.281 80 G C -1.602 173.143 174.900 -0.259 0.000 1.223 80 G CA -0.190 44.745 45.100 -0.275 0.000 0.871 80 G HN 0.764 nan 8.290 nan 0.000 0.492 81 S N -2.009 113.584 115.700 -0.180 0.000 2.651 81 S HA 0.910 5.380 4.470 -0.001 0.000 0.279 81 S C -0.287 174.257 174.600 -0.093 0.000 1.148 81 S CA -0.079 58.041 58.200 -0.134 0.000 0.837 81 S CB 1.860 64.997 63.200 -0.106 0.000 1.138 81 S HN 1.664 nan 8.310 nan 0.000 0.478 82 G N -0.271 108.492 108.800 -0.062 0.000 2.684 82 G HA2 0.643 4.602 3.960 -0.001 0.000 0.290 82 G HA3 0.643 4.602 3.960 -0.001 0.000 0.290 82 G C -2.053 172.833 174.900 -0.023 0.000 1.425 82 G CA -0.559 44.518 45.100 -0.039 0.000 0.822 82 G HN 0.655 nan 8.290 nan 0.000 0.482 83 V N 0.985 120.894 119.914 -0.009 0.000 2.525 83 V HA 0.355 4.475 4.120 -0.001 0.000 0.299 83 V C -0.002 176.095 176.094 0.005 0.000 1.034 83 V CA -0.565 61.734 62.300 -0.002 0.000 0.863 83 V CB 1.630 33.458 31.823 0.008 0.000 0.999 83 V HN 0.674 nan 8.190 nan 0.000 0.423 84 I N 6.043 126.611 120.570 -0.004 0.000 2.483 84 I HA 0.035 4.205 4.170 -0.001 0.000 0.291 84 I C 1.397 177.527 176.117 0.020 0.000 1.112 84 I CA 0.093 61.392 61.300 -0.001 0.000 1.350 84 I CB 0.744 38.727 38.000 -0.027 0.000 1.419 84 I HN 0.631 nan 8.210 nan 0.000 0.523 85 M N 4.055 123.685 119.600 0.049 0.000 2.349 85 M HA 0.037 4.516 4.480 -0.001 0.000 0.266 85 M C 0.406 176.739 176.300 0.055 0.000 1.076 85 M CA 1.060 56.392 55.300 0.052 0.000 1.126 85 M CB -0.908 31.727 32.600 0.059 0.000 1.392 85 M HN 0.617 nan 8.290 nan 0.000 0.440 86 D N -0.464 119.985 120.400 0.081 0.000 2.717 86 D HA 0.052 4.692 4.640 -0.001 0.000 0.223 86 D C 0.496 176.834 176.300 0.065 0.000 1.240 86 D CA -0.222 53.825 54.000 0.078 0.000 0.801 86 D CB 0.983 41.842 40.800 0.099 0.000 1.556 86 D HN 0.020 nan 8.370 nan 0.000 0.462 87 Q N 2.330 122.150 119.800 0.034 0.000 2.250 87 Q HA -0.285 4.055 4.340 -0.001 0.000 0.215 87 Q C 1.330 177.321 176.000 -0.014 0.000 1.002 87 Q CA 1.602 57.409 55.803 0.007 0.000 0.910 87 Q CB -0.824 27.921 28.738 0.011 0.000 0.939 87 Q HN 0.616 nan 8.270 nan 0.000 0.416 88 R N 0.318 120.830 120.500 0.020 0.000 2.193 88 R HA -0.007 4.333 4.340 -0.001 0.000 0.229 88 R C 1.190 177.377 176.300 -0.188 0.000 1.110 88 R CA 0.940 57.018 56.100 -0.037 0.000 0.988 88 R CB -0.045 30.293 30.300 0.063 0.000 0.871 88 R HN 0.644 nan 8.270 nan 0.000 0.458 89 G N -1.238 107.444 108.800 -0.197 0.000 2.157 89 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.114 89 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.114 89 G C -0.656 174.017 174.900 -0.378 0.000 1.041 89 G CA -0.867 44.050 45.100 -0.305 0.000 0.714 89 G HN 0.172 nan 8.290 nan 0.000 0.492 90 Y N 0.033 120.298 120.300 -0.058 0.000 2.313 90 Y HA 0.706 5.255 4.550 -0.001 0.000 0.332 90 Y C 0.983 176.858 175.900 -0.042 0.000 1.071 90 Y CA -0.507 57.569 58.100 -0.041 0.000 1.169 90 Y CB 1.084 39.529 38.460 -0.026 0.000 1.192 90 Y HN 0.126 nan 8.280 nan 0.000 0.487 91 I N 4.852 125.476 120.570 0.089 0.000 2.545 91 I HA 0.380 4.549 4.170 -0.001 0.000 0.292 91 I C -0.816 175.330 176.117 0.047 0.000 1.040 91 I CA -0.784 60.539 61.300 0.039 0.000 1.068 91 I CB 2.188 40.180 38.000 -0.013 0.000 1.251 91 I HN 0.527 nan 8.210 nan 0.000 0.424 92 I N 4.477 125.067 120.570 0.034 0.000 2.498 92 I HA 0.543 4.712 4.170 -0.001 0.000 0.301 92 I C -0.072 176.047 176.117 0.004 0.000 0.984 92 I CA 0.303 61.619 61.300 0.026 0.000 1.204 92 I CB 1.831 39.851 38.000 0.034 0.000 1.362 92 I HN 0.684 nan 8.210 nan 0.000 0.471 93 T N 4.048 118.597 114.554 -0.009 0.000 2.645 93 T HA 0.375 4.725 4.350 -0.001 0.000 0.300 93 T C -1.226 173.442 174.700 -0.054 0.000 1.210 93 T CA -0.672 61.403 62.100 -0.042 0.000 1.034 93 T CB 1.200 70.031 68.868 -0.062 0.000 1.537 93 T HN 0.686 nan 8.240 nan 0.000 0.492 94 N N 0.803 119.427 118.700 -0.126 0.000 2.492 94 N HA 0.386 5.125 4.740 -0.001 0.000 0.289 94 N C 0.902 176.286 175.510 -0.210 0.000 1.133 94 N CA -0.696 52.256 53.050 -0.163 0.000 0.961 94 N CB 1.485 39.800 38.487 -0.286 0.000 1.186 94 N HN 0.583 nan 8.380 nan 0.000 0.493 95 K N 0.864 121.211 120.400 -0.088 0.000 2.057 95 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 95 K C 1.687 178.261 176.600 -0.043 0.000 1.049 95 K CA 1.234 57.500 56.287 -0.034 0.000 0.931 95 K CB -0.061 32.462 32.500 0.038 0.000 0.714 95 K HN 0.709 nan 8.250 nan 0.000 0.440 96 H N -0.649 118.435 119.070 0.022 0.000 2.489 96 H HA -0.049 4.506 4.556 -0.001 0.000 0.293 96 H C 1.780 177.120 175.328 0.020 0.000 1.066 96 H CA 1.159 57.220 56.048 0.022 0.000 1.305 96 H CB -0.453 29.326 29.762 0.027 0.000 1.386 96 H HN 0.048 nan 8.280 nan 0.000 0.551 97 V N 1.987 121.676 119.914 -0.375 0.000 2.379 97 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 97 V C 2.295 178.341 176.094 -0.080 0.000 1.044 97 V CA 1.726 63.904 62.300 -0.203 0.000 1.036 97 V CB -0.454 31.198 31.823 -0.284 0.000 0.664 97 V HN 0.489 nan 8.190 nan 0.000 0.453 98 I N -2.135 118.391 120.570 -0.074 0.000 3.904 98 I HA 0.290 4.459 4.170 -0.001 0.000 0.333 98 I C 0.617 176.735 176.117 0.001 0.000 1.361 98 I CA -0.344 60.942 61.300 -0.023 0.000 1.116 98 I CB -0.720 37.267 38.000 -0.022 0.000 1.028 98 I HN 0.067 nan 8.210 nan 0.000 0.398 99 N N 3.200 121.906 118.700 0.010 0.000 2.452 99 N HA -0.053 4.686 4.740 -0.001 0.000 0.266 99 N C -0.005 175.524 175.510 0.032 0.000 1.175 99 N CA 0.686 53.752 53.050 0.028 0.000 0.945 99 N CB 0.235 38.751 38.487 0.049 0.000 1.063 99 N HN 0.358 nan 8.380 nan 0.000 0.472 100 D N 1.746 122.162 120.400 0.027 0.000 2.848 100 D HA -0.180 4.460 4.640 -0.001 0.000 0.245 100 D C -1.475 174.842 176.300 0.029 0.000 1.122 100 D CA 0.515 54.531 54.000 0.027 0.000 0.769 100 D CB -0.989 39.828 40.800 0.029 0.000 1.025 100 D HN 0.619 nan 8.370 nan 0.000 0.423 101 A N 1.476 124.312 122.820 0.027 0.000 2.287 101 A HA 0.469 4.788 4.320 -0.001 0.000 0.317 101 A C 1.046 178.647 177.584 0.028 0.000 1.220 101 A CA -0.571 51.485 52.037 0.031 0.000 0.835 101 A CB 1.018 20.037 19.000 0.032 0.000 1.180 101 A HN 0.138 nan 8.150 nan 0.000 0.500 102 D N 0.609 121.026 120.400 0.029 0.000 2.178 102 D HA -0.066 4.573 4.640 -0.001 0.000 0.202 102 D C 0.560 176.875 176.300 0.025 0.000 0.974 102 D CA 1.585 55.600 54.000 0.024 0.000 0.841 102 D CB 0.396 41.209 40.800 0.022 0.000 0.953 102 D HN 0.719 nan 8.370 nan 0.000 0.478 103 Q N -0.140 119.679 119.800 0.031 0.000 2.327 103 Q HA 0.348 4.687 4.340 -0.001 0.000 0.265 103 Q C -1.754 174.275 176.000 0.048 0.000 0.993 103 Q CA -0.408 55.415 55.803 0.034 0.000 0.885 103 Q CB 1.726 30.482 28.738 0.028 0.000 1.379 103 Q HN -0.063 nan 8.270 nan 0.000 0.408 104 I N 4.774 125.374 120.570 0.050 0.000 2.307 104 I HA 0.325 4.494 4.170 -0.001 0.000 0.289 104 I C -0.309 175.860 176.117 0.086 0.000 1.021 104 I CA -0.703 60.636 61.300 0.064 0.000 1.224 104 I CB 0.858 38.885 38.000 0.045 0.000 1.376 104 I HN 0.480 nan 8.210 nan 0.000 0.470 105 I N 7.408 128.056 120.570 0.130 0.000 2.331 105 I HA 0.341 4.510 4.170 -0.001 0.000 0.292 105 I C 0.099 176.359 176.117 0.238 0.000 0.998 105 I CA -0.501 60.893 61.300 0.158 0.000 1.267 105 I CB 1.669 39.737 38.000 0.115 0.000 1.386 105 I HN 0.161 nan 8.210 nan 0.000 0.476 106 V N 5.650 125.688 119.914 0.206 0.000 2.513 106 V HA 0.776 4.895 4.120 -0.001 0.000 0.299 106 V C 0.127 176.380 176.094 0.265 0.000 1.035 106 V CA -0.649 61.775 62.300 0.206 0.000 0.889 106 V CB 1.861 33.756 31.823 0.119 0.000 0.988 106 V HN 0.871 nan 8.190 nan 0.000 0.440 107 A N 5.346 128.323 122.820 0.262 0.000 2.353 107 A HA 0.799 5.119 4.320 -0.001 0.000 0.299 107 A C -0.791 176.904 177.584 0.185 0.000 1.089 107 A CA -0.542 51.643 52.037 0.247 0.000 0.736 107 A CB 0.842 20.002 19.000 0.267 0.000 1.195 107 A HN 0.770 nan 8.150 nan 0.000 0.447 108 L N 1.690 123.029 121.223 0.194 0.000 2.466 108 L HA 0.165 4.505 4.340 -0.001 0.000 0.257 108 L C 2.013 178.943 176.870 0.100 0.000 1.189 108 L CA -0.281 54.636 54.840 0.128 0.000 0.813 108 L CB 0.816 42.966 42.059 0.150 0.000 1.118 108 L HN 1.045 nan 8.230 nan 0.000 0.471 109 Q N -0.065 119.775 119.800 0.068 0.000 2.437 109 Q HA -0.173 4.167 4.340 -0.001 0.000 0.210 109 Q C 0.621 176.653 176.000 0.054 0.000 0.972 109 Q CA 1.473 57.310 55.803 0.055 0.000 0.903 109 Q CB -0.231 28.529 28.738 0.038 0.000 0.967 109 Q HN 0.796 nan 8.270 nan 0.000 0.486 110 D N -1.082 119.356 120.400 0.063 0.000 2.340 110 D HA 0.159 4.798 4.640 -0.001 0.000 0.220 110 D C 1.238 177.570 176.300 0.053 0.000 1.039 110 D CA 0.627 54.660 54.000 0.055 0.000 0.866 110 D CB 0.424 41.260 40.800 0.059 0.000 0.913 110 D HN 0.362 nan 8.370 nan 0.000 0.523 111 G N 0.017 108.854 108.800 0.063 0.000 2.313 111 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.215 111 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.215 111 G C 0.377 175.297 174.900 0.033 0.000 1.023 111 G CA -0.300 44.825 45.100 0.042 0.000 0.626 111 G HN 0.381 nan 8.290 nan 0.000 0.503 112 R N 0.323 120.859 120.500 0.061 0.000 2.585 112 R HA 0.427 4.766 4.340 -0.001 0.000 0.275 112 R C -0.309 176.002 176.300 0.018 0.000 1.018 112 R CA 0.356 56.454 56.100 -0.003 0.000 1.072 112 R CB 1.062 31.437 30.300 0.126 0.000 0.953 112 R HN 0.128 nan 8.270 nan 0.000 0.419 113 V N 5.097 124.872 119.914 -0.231 0.000 2.487 113 V HA 0.435 4.555 4.120 -0.001 0.000 0.298 113 V C -0.857 175.047 176.094 -0.317 0.000 1.028 113 V CA -0.561 61.675 62.300 -0.107 0.000 0.860 113 V CB 1.147 32.910 31.823 -0.099 0.000 0.991 113 V HN 0.490 nan 8.190 nan 0.000 0.427 114 F N 1.652 121.604 119.950 0.003 0.000 2.563 114 F HA 0.532 5.059 4.527 -0.001 0.000 0.316 114 F C 0.284 176.086 175.800 0.002 0.000 1.076 114 F CA -0.986 57.011 58.000 -0.004 0.000 0.921 114 F CB 1.606 40.599 39.000 -0.010 0.000 1.209 114 F HN 0.459 nan 8.300 nan 0.000 0.462 115 E N 1.387 121.691 120.200 0.173 0.000 2.343 115 E HA 0.664 5.013 4.350 -0.001 0.000 0.269 115 E C -1.061 175.603 176.600 0.105 0.000 1.047 115 E CA -0.518 55.945 56.400 0.104 0.000 0.874 115 E CB 1.277 31.012 29.700 0.059 0.000 1.033 115 E HN 0.765 nan 8.360 nan 0.000 0.409 116 A N 3.741 126.605 122.820 0.073 0.000 2.337 116 A HA 0.508 4.827 4.320 -0.001 0.000 0.331 116 A C -1.270 176.330 177.584 0.028 0.000 1.137 116 A CA -0.761 51.301 52.037 0.042 0.000 0.807 116 A CB 1.099 20.120 19.000 0.035 0.000 1.250 116 A HN 0.537 nan 8.150 nan 0.000 0.468 117 L N 2.388 123.618 121.223 0.011 0.000 2.287 117 L HA 0.444 4.784 4.340 -0.001 0.000 0.287 117 L C -0.489 176.394 176.870 0.022 0.000 1.022 117 L CA -0.546 54.304 54.840 0.015 0.000 0.814 117 L CB 1.345 43.409 42.059 0.008 0.000 1.217 117 L HN 0.655 nan 8.230 nan 0.000 0.420 118 L N 7.387 128.625 121.223 0.026 0.000 2.363 118 L HA 0.156 4.496 4.340 -0.001 0.000 0.286 118 L C 0.893 177.785 176.870 0.037 0.000 1.106 118 L CA 0.253 55.110 54.840 0.028 0.000 0.859 118 L CB 1.168 43.241 42.059 0.023 0.000 1.223 118 L HN 0.818 nan 8.230 nan 0.000 0.446 119 V N 3.521 123.467 119.914 0.054 0.000 2.649 119 V HA 0.494 4.614 4.120 -0.001 0.000 0.248 119 V C 0.817 176.939 176.094 0.046 0.000 1.054 119 V CA 1.029 63.369 62.300 0.066 0.000 1.073 119 V CB -0.230 31.667 31.823 0.124 0.000 0.699 119 V HN 0.877 nan 8.190 nan 0.000 0.463 120 G N -0.689 108.134 108.800 0.038 0.000 2.338 120 G HA2 0.555 4.514 3.960 -0.001 0.000 0.295 120 G HA3 0.555 4.514 3.960 -0.001 0.000 0.295 120 G C -0.959 173.952 174.900 0.019 0.000 1.461 120 G CA 0.066 45.180 45.100 0.023 0.000 0.817 120 G HN 1.219 nan 8.290 nan 0.000 0.556 121 S N -1.188 114.520 115.700 0.012 0.000 2.688 121 S HA 0.798 5.268 4.470 -0.001 0.000 0.275 121 S C -2.055 172.549 174.600 0.007 0.000 1.175 121 S CA -0.462 57.744 58.200 0.011 0.000 0.818 121 S CB 2.514 65.722 63.200 0.013 0.000 1.157 121 S HN 1.099 nan 8.310 nan 0.000 0.482 122 D N -0.441 119.964 120.400 0.008 0.000 2.476 122 D HA 0.531 5.170 4.640 -0.001 0.000 0.251 122 D C 0.615 176.918 176.300 0.006 0.000 1.291 122 D CA -0.455 53.546 54.000 0.002 0.000 0.939 122 D CB 1.567 42.365 40.800 -0.003 0.000 1.221 122 D HN 0.311 nan 8.370 nan 0.000 0.567 123 S N 2.686 118.387 115.700 0.003 0.000 2.387 123 S HA -0.162 4.308 4.470 -0.001 0.000 0.230 123 S C 1.967 176.563 174.600 -0.007 0.000 1.035 123 S CA 0.872 59.074 58.200 0.004 0.000 1.014 123 S CB -0.239 62.961 63.200 -0.001 0.000 0.836 123 S HN 0.605 nan 8.310 nan 0.000 0.466 124 L N 1.034 122.245 121.223 -0.019 0.000 1.990 124 L HA -0.168 4.171 4.340 -0.001 0.000 0.213 124 L C 2.681 179.521 176.870 -0.050 0.000 1.072 124 L CA 1.821 56.637 54.840 -0.039 0.000 0.755 124 L CB -1.342 40.691 42.059 -0.043 0.000 0.889 124 L HN 0.491 nan 8.230 nan 0.000 0.432 125 T N -5.479 109.057 114.554 -0.029 0.000 3.069 125 T HA 0.103 4.453 4.350 -0.001 0.000 0.252 125 T C 0.589 175.313 174.700 0.040 0.000 1.053 125 T CA 0.307 62.396 62.100 -0.019 0.000 0.964 125 T CB 0.097 68.960 68.868 -0.008 0.000 1.005 125 T HN 0.346 nan 8.240 nan 0.000 0.532 126 D N 0.112 120.539 120.400 0.044 0.000 2.800 126 D HA -0.141 4.499 4.640 -0.001 0.000 0.232 126 D C -0.774 175.576 176.300 0.083 0.000 1.137 126 D CA 0.376 54.429 54.000 0.088 0.000 0.718 126 D CB -1.781 39.110 40.800 0.151 0.000 1.084 126 D HN 0.585 nan 8.370 nan 0.000 0.432 127 L N 0.005 121.256 121.223 0.047 0.000 2.341 127 L HA 0.826 5.165 4.340 -0.001 0.000 0.278 127 L C 0.450 177.329 176.870 0.016 0.000 1.005 127 L CA -0.543 54.316 54.840 0.032 0.000 0.818 127 L CB 1.727 43.806 42.059 0.034 0.000 1.259 127 L HN 0.195 nan 8.230 nan 0.000 0.418 128 A N 3.417 126.240 122.820 0.004 0.000 2.354 128 A HA 0.866 5.185 4.320 -0.001 0.000 0.321 128 A C -1.034 176.558 177.584 0.014 0.000 1.125 128 A CA -0.528 51.512 52.037 0.005 0.000 0.799 128 A CB 1.931 20.927 19.000 -0.008 0.000 1.293 128 A HN 0.376 nan 8.150 nan 0.000 0.452 129 V N 2.214 122.145 119.914 0.028 0.000 2.487 129 V HA 0.455 4.575 4.120 -0.001 0.000 0.298 129 V C -0.327 175.807 176.094 0.066 0.000 1.028 129 V CA -0.254 62.078 62.300 0.054 0.000 0.860 129 V CB 1.167 33.029 31.823 0.066 0.000 0.991 129 V HN 0.764 nan 8.190 nan 0.000 0.427 130 L N 3.481 124.741 121.223 0.062 0.000 2.313 130 L HA 0.790 5.129 4.340 -0.001 0.000 0.268 130 L C -0.476 176.406 176.870 0.020 0.000 1.010 130 L CA -0.991 53.870 54.840 0.036 0.000 0.814 130 L CB 1.948 44.012 42.059 0.008 0.000 1.304 130 L HN 0.479 nan 8.230 nan 0.000 0.441 131 K N 2.170 122.545 120.400 -0.041 0.000 2.482 131 K HA 0.701 5.020 4.320 -0.001 0.000 0.251 131 K C -1.337 175.169 176.600 -0.157 0.000 0.936 131 K CA -0.394 55.786 56.287 -0.178 0.000 0.791 131 K CB 1.638 34.021 32.500 -0.194 0.000 1.213 131 K HN 0.576 nan 8.250 nan 0.000 0.428 132 I N -0.508 119.922 120.570 -0.233 0.000 2.934 132 I HA 0.595 4.764 4.170 -0.001 0.000 0.306 132 I C -1.218 174.764 176.117 -0.224 0.000 1.110 132 I CA -1.029 60.158 61.300 -0.187 0.000 1.019 132 I CB 2.688 40.517 38.000 -0.285 0.000 1.227 132 I HN 0.554 nan 8.210 nan 0.000 0.434 133 N N 3.325 121.968 118.700 -0.094 0.000 2.621 133 N HA 0.604 5.343 4.740 -0.001 0.000 0.237 133 N C -0.611 174.917 175.510 0.029 0.000 0.997 133 N CA -0.502 52.517 53.050 -0.053 0.000 0.918 133 N CB 1.799 40.295 38.487 0.015 0.000 1.122 133 N HN 0.807 nan 8.380 nan 0.000 0.510 134 A N 1.070 123.822 122.820 -0.112 0.000 2.316 134 A HA 0.251 4.571 4.320 -0.001 0.000 0.284 134 A C 1.018 178.656 177.584 0.090 0.000 1.115 134 A CA -0.378 51.670 52.037 0.018 0.000 0.812 134 A CB 0.731 19.612 19.000 -0.198 0.000 1.064 134 A HN 0.480 nan 8.150 nan 0.000 0.489 135 T N 1.086 115.735 114.554 0.159 0.000 3.565 135 T HA 0.451 4.800 4.350 -0.001 0.000 0.248 135 T C 0.492 175.224 174.700 0.053 0.000 1.033 135 T CA 1.060 63.212 62.100 0.087 0.000 0.952 135 T CB -1.361 67.556 68.868 0.082 0.000 1.072 135 T HN 1.626 nan 8.240 nan 0.000 0.609 136 G N -1.153 107.667 108.800 0.034 0.000 2.316 136 G HA2 0.451 4.410 3.960 -0.001 0.000 0.296 136 G HA3 0.451 4.410 3.960 -0.001 0.000 0.296 136 G C -0.171 174.727 174.900 -0.003 0.000 1.399 136 G CA -0.357 44.754 45.100 0.018 0.000 0.833 136 G HN 0.316 nan 8.290 nan 0.000 0.565 137 G N -0.911 107.887 108.800 -0.003 0.000 2.414 137 G HA2 0.469 4.428 3.960 -0.001 0.000 0.236 137 G HA3 0.469 4.428 3.960 -0.001 0.000 0.236 137 G C 0.118 175.005 174.900 -0.022 0.000 1.293 137 G CA 0.033 45.125 45.100 -0.013 0.000 0.869 137 G HN 0.643 nan 8.290 nan 0.000 0.556 138 L N 3.486 124.685 121.223 -0.040 0.000 2.334 138 L HA 0.428 4.768 4.340 -0.001 0.000 0.272 138 L C -1.660 175.192 176.870 -0.030 0.000 1.020 138 L CA -2.074 52.736 54.840 -0.051 0.000 0.812 138 L CB 2.405 44.401 42.059 -0.105 0.000 1.264 138 L HN 0.395 nan 8.230 nan 0.000 0.439 139 P HA 0.110 nan 4.420 nan 0.000 0.271 139 P C -0.884 176.408 177.300 -0.014 0.000 1.220 139 P CA -0.201 62.891 63.100 -0.013 0.000 0.768 139 P CB 0.756 32.452 31.700 -0.007 0.000 0.848 140 T N 0.844 115.393 114.554 -0.008 0.000 2.925 140 T HA 0.439 4.788 4.350 -0.001 0.000 0.285 140 T C 0.339 175.033 174.700 -0.009 0.000 1.021 140 T CA -1.001 61.096 62.100 -0.005 0.000 1.042 140 T CB 1.082 69.951 68.868 0.002 0.000 1.037 140 T HN 0.205 nan 8.240 nan 0.000 0.481 141 I N 2.957 123.522 120.570 -0.009 0.000 2.556 141 I HA 0.298 4.467 4.170 -0.001 0.000 0.284 141 I C -2.308 173.790 176.117 -0.032 0.000 1.114 141 I CA -2.209 59.080 61.300 -0.018 0.000 1.418 141 I CB 0.289 38.281 38.000 -0.014 0.000 1.394 141 I HN 0.492 nan 8.210 nan 0.000 0.552 142 P HA 0.296 nan 4.420 nan 0.000 0.268 142 P C -1.028 176.206 177.300 -0.109 0.000 1.204 142 P CA 0.271 63.334 63.100 -0.062 0.000 0.768 142 P CB 0.385 32.049 31.700 -0.059 0.000 0.842 143 I N 2.811 123.312 120.570 -0.115 0.000 2.619 143 I HA 0.363 4.532 4.170 -0.001 0.000 0.292 143 I C -0.247 175.766 176.117 -0.174 0.000 1.100 143 I CA -0.576 60.608 61.300 -0.193 0.000 1.043 143 I CB 2.340 40.282 38.000 -0.097 0.000 1.239 143 I HN 0.210 nan 8.210 nan 0.000 0.420 144 N N 4.389 122.920 118.700 -0.283 0.000 2.690 144 N HA 0.373 5.113 4.740 -0.001 0.000 0.255 144 N C 0.316 175.770 175.510 -0.093 0.000 1.195 144 N CA -0.290 52.670 53.050 -0.150 0.000 0.790 144 N CB 1.745 40.154 38.487 -0.131 0.000 1.216 144 N HN 0.738 nan 8.380 nan 0.000 0.528 145 A N 2.783 125.647 122.820 0.074 0.000 2.076 145 A HA -0.086 4.234 4.320 -0.001 0.000 0.220 145 A C 1.897 179.604 177.584 0.206 0.000 1.160 145 A CA 1.073 53.277 52.037 0.279 0.000 0.653 145 A CB -0.123 19.001 19.000 0.207 0.000 0.801 145 A HN 0.649 nan 8.150 nan 0.000 0.455 146 R N -1.130 119.433 120.500 0.104 0.000 2.313 146 R HA 0.062 4.402 4.340 -0.001 0.000 0.199 146 R C 0.768 177.114 176.300 0.078 0.000 0.958 146 R CA 0.046 56.193 56.100 0.078 0.000 1.047 146 R CB -0.025 30.302 30.300 0.046 0.000 0.955 146 R HN 0.468 nan 8.270 nan 0.000 0.481 147 R N 0.990 121.542 120.500 0.087 0.000 2.312 147 R HA 0.168 4.507 4.340 -0.001 0.000 0.311 147 R C -0.875 175.488 176.300 0.106 0.000 1.004 147 R CA -0.212 55.931 56.100 0.072 0.000 0.902 147 R CB 1.513 31.824 30.300 0.018 0.000 1.073 147 R HN -0.122 nan 8.270 nan 0.000 0.457 148 V N 7.134 127.076 119.914 0.047 0.000 2.364 148 V HA 0.439 4.558 4.120 -0.001 0.000 0.272 148 V C -2.307 173.689 176.094 -0.164 0.000 1.036 148 V CA -2.458 59.813 62.300 -0.049 0.000 0.880 148 V CB 1.237 32.986 31.823 -0.123 0.000 0.991 148 V HN 0.817 nan 8.190 nan 0.000 0.460 149 P HA 0.238 nan 4.420 nan 0.000 0.267 149 P C -0.897 176.268 177.300 -0.225 0.000 1.205 149 P CA 0.395 63.456 63.100 -0.064 0.000 0.765 149 P CB 0.136 31.854 31.700 0.030 0.000 0.828 150 H N 1.978 121.069 119.070 0.037 0.000 2.569 150 H HA 0.369 4.924 4.556 -0.001 0.000 0.357 150 H C 0.383 175.722 175.328 0.018 0.000 1.153 150 H CA -0.748 55.316 56.048 0.026 0.000 1.193 150 H CB 1.433 31.207 29.762 0.020 0.000 1.602 150 H HN 0.290 nan 8.280 nan 0.000 0.523 151 I N 1.153 121.810 120.570 0.145 0.000 2.556 151 I HA 0.075 4.245 4.170 -0.001 0.000 0.284 151 I C 1.288 177.447 176.117 0.069 0.000 1.114 151 I CA 1.232 62.579 61.300 0.079 0.000 1.418 151 I CB 0.707 38.743 38.000 0.060 0.000 1.394 151 I HN 1.009 nan 8.210 nan 0.000 0.552 152 G N 3.886 112.708 108.800 0.038 0.000 2.218 152 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.216 152 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.216 152 G C -0.022 174.889 174.900 0.019 0.000 0.994 152 G CA -0.603 44.511 45.100 0.022 0.000 0.637 152 G HN 0.558 nan 8.290 nan 0.000 0.505 153 D N 1.348 121.769 120.400 0.035 0.000 2.417 153 D HA 0.393 5.033 4.640 -0.001 0.000 0.250 153 D C 1.038 177.321 176.300 -0.029 0.000 1.166 153 D CA 0.048 54.061 54.000 0.021 0.000 0.881 153 D CB 1.726 42.556 40.800 0.049 0.000 1.164 153 D HN 0.169 nan 8.370 nan 0.000 0.467 154 V N 2.934 122.811 119.914 -0.061 0.000 2.673 154 V HA 0.114 4.233 4.120 -0.001 0.000 0.303 154 V C 0.596 176.581 176.094 -0.181 0.000 1.046 154 V CA 0.174 62.377 62.300 -0.161 0.000 1.126 154 V CB 1.374 33.032 31.823 -0.275 0.000 0.934 154 V HN 0.269 nan 8.190 nan 0.000 0.487 155 V N 6.511 126.309 119.914 -0.195 0.000 2.932 155 V HA 0.547 4.666 4.120 -0.001 0.000 0.307 155 V C -0.858 175.139 176.094 -0.162 0.000 1.147 155 V CA -0.575 61.635 62.300 -0.150 0.000 0.951 155 V CB 2.271 34.044 31.823 -0.083 0.000 1.031 155 V HN 0.721 nan 8.190 nan 0.000 0.426 156 L N 5.121 126.264 121.223 -0.133 0.000 2.317 156 L HA 0.854 5.194 4.340 -0.001 0.000 0.281 156 L C 0.243 177.077 176.870 -0.061 0.000 1.024 156 L CA -0.604 54.176 54.840 -0.099 0.000 0.810 156 L CB 1.852 43.862 42.059 -0.081 0.000 1.240 156 L HN 0.750 nan 8.230 nan 0.000 0.427 157 A N 4.946 127.737 122.820 -0.049 0.000 2.260 157 A HA 0.753 5.072 4.320 -0.001 0.000 0.314 157 A C -0.509 177.060 177.584 -0.026 0.000 1.257 157 A CA -0.360 51.655 52.037 -0.037 0.000 0.871 157 A CB 0.212 19.189 19.000 -0.039 0.000 1.166 157 A HN 0.660 nan 8.150 nan 0.000 0.522 158 I N 3.063 123.619 120.570 -0.024 0.000 2.411 158 I HA 0.621 4.790 4.170 -0.001 0.000 0.284 158 I C 0.635 176.736 176.117 -0.027 0.000 1.012 158 I CA -0.112 61.177 61.300 -0.019 0.000 1.119 158 I CB 1.751 39.742 38.000 -0.015 0.000 1.261 158 I HN 0.788 nan 8.210 nan 0.000 0.448 159 G N 4.367 113.148 108.800 -0.031 0.000 2.634 159 G HA2 0.221 4.180 3.960 -0.001 0.000 0.309 159 G HA3 0.221 4.180 3.960 -0.001 0.000 0.309 159 G C -1.621 173.246 174.900 -0.055 0.000 1.299 159 G CA -0.640 44.428 45.100 -0.052 0.000 0.798 159 G HN 0.545 nan 8.290 nan 0.000 0.490 160 N N 1.175 119.818 118.700 -0.095 0.000 2.976 160 N HA 0.400 5.139 4.740 -0.001 0.000 0.255 160 N C -2.741 172.702 175.510 -0.111 0.000 1.312 160 N CA -1.408 51.587 53.050 -0.091 0.000 0.897 160 N CB 1.550 39.954 38.487 -0.139 0.000 1.184 160 N HN -0.006 nan 8.380 nan 0.000 0.497 161 P HA 0.019 nan 4.420 nan 0.000 0.266 161 P C -0.769 176.597 177.300 0.110 0.000 1.215 161 P CA 0.442 63.522 63.100 -0.034 0.000 0.763 161 P CB -0.123 31.634 31.700 0.095 0.000 0.806 162 Y N 2.043 122.341 120.300 -0.003 0.000 3.617 162 Y HA -0.339 4.211 4.550 -0.001 0.000 0.215 162 Y C 1.219 177.146 175.900 0.045 0.000 1.178 162 Y CA 0.735 58.871 58.100 0.060 0.000 1.517 162 Y CB -2.672 35.833 38.460 0.074 0.000 1.457 162 Y HN 0.472 nan 8.280 nan 0.000 0.615 163 N N -1.003 117.756 118.700 0.099 0.000 2.708 163 N HA -0.248 4.492 4.740 -0.001 0.000 0.251 163 N C 0.671 176.253 175.510 0.121 0.000 1.123 163 N CA 1.335 54.450 53.050 0.109 0.000 0.739 163 N CB -1.118 37.465 38.487 0.160 0.000 1.113 163 N HN 0.708 nan 8.380 nan 0.000 0.561 164 L N -1.453 119.842 121.223 0.119 0.000 2.201 164 L HA 0.109 4.449 4.340 -0.001 0.000 0.212 164 L C 1.522 178.438 176.870 0.075 0.000 1.105 164 L CA 1.052 55.950 54.840 0.097 0.000 0.775 164 L CB -0.509 41.608 42.059 0.098 0.000 0.913 164 L HN 0.502 nan 8.230 nan 0.000 0.440 165 G N -0.672 108.170 108.800 0.070 0.000 2.392 165 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.677 165 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.677 165 G C -0.907 174.018 174.900 0.041 0.000 1.334 165 G CA -0.752 44.386 45.100 0.062 0.000 0.961 165 G HN 0.052 nan 8.290 nan 0.000 0.616 166 Q N -0.093 119.729 119.800 0.035 0.000 2.269 166 Q HA 0.413 4.752 4.340 -0.001 0.000 0.300 166 Q C 0.566 176.579 176.000 0.022 0.000 1.070 166 Q CA 1.124 56.939 55.803 0.020 0.000 0.957 166 Q CB 0.207 28.958 28.738 0.021 0.000 1.131 166 Q HN 1.278 nan 8.270 nan 0.000 0.377 167 T N 2.739 117.302 114.554 0.015 0.000 2.900 167 T HA 0.619 4.969 4.350 -0.001 0.000 0.295 167 T C -0.644 174.063 174.700 0.012 0.000 1.044 167 T CA -0.980 61.132 62.100 0.020 0.000 0.995 167 T CB 1.037 69.923 68.868 0.030 0.000 1.072 167 T HN 0.450 nan 8.240 nan 0.000 0.473 168 I N 4.230 124.809 120.570 0.016 0.000 2.389 168 I HA 0.407 4.576 4.170 -0.001 0.000 0.288 168 I C 0.673 176.796 176.117 0.011 0.000 0.999 168 I CA -0.538 60.768 61.300 0.010 0.000 1.129 168 I CB 0.933 38.944 38.000 0.019 0.000 1.288 168 I HN 0.986 nan 8.210 nan 0.000 0.444 169 T N 3.284 117.837 114.554 -0.002 0.000 2.932 169 T HA 0.776 5.125 4.350 -0.001 0.000 0.289 169 T C -0.465 174.220 174.700 -0.026 0.000 1.039 169 T CA -0.821 61.277 62.100 -0.005 0.000 1.024 169 T CB 2.357 71.222 68.868 -0.005 0.000 1.090 169 T HN 0.578 nan 8.240 nan 0.000 0.496 170 Q N 0.036 119.819 119.800 -0.029 0.000 2.394 170 Q HA 0.823 5.162 4.340 -0.001 0.000 0.273 170 Q C -0.361 175.598 176.000 -0.068 0.000 1.089 170 Q CA -0.827 54.934 55.803 -0.070 0.000 0.812 170 Q CB 1.945 30.633 28.738 -0.084 0.000 1.353 170 Q HN 1.063 nan 8.270 nan 0.000 0.438 171 G N 1.393 110.135 108.800 -0.097 0.000 2.793 171 G HA2 0.688 4.647 3.960 -0.001 0.000 0.248 171 G HA3 0.688 4.647 3.960 -0.001 0.000 0.248 171 G C -1.224 173.620 174.900 -0.094 0.000 1.198 171 G CA -0.448 44.604 45.100 -0.080 0.000 0.865 171 G HN 1.103 nan 8.290 nan 0.000 0.534 172 I N -2.410 118.116 120.570 -0.073 0.000 3.191 172 I HA 0.633 4.802 4.170 -0.001 0.000 0.313 172 I C -0.883 175.205 176.117 -0.047 0.000 1.193 172 I CA -1.447 59.817 61.300 -0.060 0.000 0.968 172 I CB 2.381 40.357 38.000 -0.040 0.000 1.262 172 I HN 0.362 nan 8.210 nan 0.000 0.456 173 I N 2.602 123.157 120.570 -0.025 0.000 2.406 173 I HA 0.102 4.272 4.170 -0.001 0.000 0.293 173 I C 0.896 177.008 176.117 -0.008 0.000 1.101 173 I CA 0.205 61.499 61.300 -0.011 0.000 1.334 173 I CB 1.105 39.114 38.000 0.015 0.000 1.421 173 I HN 0.665 nan 8.210 nan 0.000 0.513 174 S N 4.795 120.480 115.700 -0.026 0.000 2.461 174 S HA 0.202 4.671 4.470 -0.001 0.000 0.228 174 S C 0.666 175.265 174.600 -0.001 0.000 1.005 174 S CA 0.500 58.684 58.200 -0.027 0.000 0.942 174 S CB 0.128 63.290 63.200 -0.063 0.000 0.776 174 S HN 0.821 nan 8.310 nan 0.000 0.514 175 A N 0.207 123.037 122.820 0.018 0.000 2.583 175 A HA 0.565 4.885 4.320 -0.001 0.000 0.292 175 A C 0.186 177.806 177.584 0.059 0.000 1.045 175 A CA -0.075 51.988 52.037 0.043 0.000 0.672 175 A CB 0.306 19.341 19.000 0.057 0.000 1.283 175 A HN 0.174 nan 8.150 nan 0.000 0.419 176 T N -1.618 112.973 114.554 0.061 0.000 3.058 176 T HA 0.489 4.838 4.350 -0.001 0.000 0.278 176 T C 1.029 175.771 174.700 0.070 0.000 0.974 176 T CA 0.974 63.112 62.100 0.062 0.000 0.893 176 T CB -0.285 68.602 68.868 0.033 0.000 1.138 176 T HN 1.893 nan 8.240 nan 0.000 0.529 189 F N 1.028 120.974 119.950 -0.007 0.000 2.536 189 F HA 0.487 5.013 4.527 -0.001 0.000 0.322 189 F C -0.599 175.252 175.800 0.085 0.000 1.144 189 F CA -1.244 56.770 58.000 0.024 0.000 0.924 189 F CB 1.792 40.768 39.000 -0.039 0.000 1.181 189 F HN -0.047 nan 8.300 nan 0.000 0.438 190 L N 4.885 126.246 121.223 0.229 0.000 2.334 190 L HA 0.408 4.748 4.340 -0.001 0.000 0.277 190 L C -0.720 176.222 176.870 0.119 0.000 1.075 190 L CA -0.258 54.664 54.840 0.137 0.000 0.804 190 L CB 1.546 43.663 42.059 0.097 0.000 1.174 190 L HN 0.624 nan 8.230 nan 0.000 0.438 191 Q N 2.889 122.746 119.800 0.093 0.000 2.333 191 Q HA 0.431 4.770 4.340 -0.001 0.000 0.267 191 Q C -1.269 174.679 176.000 -0.086 0.000 1.012 191 Q CA -0.434 55.366 55.803 -0.006 0.000 0.824 191 Q CB 2.148 30.920 28.738 0.057 0.000 1.290 191 Q HN 0.673 nan 8.270 nan 0.000 0.449 192 T N 0.527 114.977 114.554 -0.175 0.000 2.883 192 T HA 0.265 4.615 4.350 -0.001 0.000 0.296 192 T C -0.748 173.850 174.700 -0.171 0.000 1.117 192 T CA -0.495 61.523 62.100 -0.135 0.000 1.006 192 T CB 1.200 70.007 68.868 -0.102 0.000 1.191 192 T HN 0.767 nan 8.240 nan 0.000 0.508 193 D N 1.076 121.403 120.400 -0.123 0.000 2.440 193 D HA 0.248 4.887 4.640 -0.001 0.000 0.216 193 D C 0.504 176.752 176.300 -0.087 0.000 1.150 193 D CA -0.339 53.592 54.000 -0.115 0.000 0.832 193 D CB -0.049 40.695 40.800 -0.093 0.000 0.992 193 D HN 0.584 nan 8.370 nan 0.000 0.502 194 A N 0.743 123.511 122.820 -0.086 0.000 2.438 194 A HA 0.317 4.637 4.320 -0.001 0.000 0.280 194 A C 0.621 178.169 177.584 -0.059 0.000 1.160 194 A CA -0.315 51.682 52.037 -0.067 0.000 0.821 194 A CB -0.125 18.833 19.000 -0.070 0.000 1.101 194 A HN 0.151 nan 8.150 nan 0.000 0.515 195 S N 2.311 117.988 115.700 -0.038 0.000 3.480 195 S HA -0.004 4.466 4.470 -0.001 0.000 0.411 195 S C 0.241 174.832 174.600 -0.016 0.000 1.164 195 S CA 0.585 58.773 58.200 -0.020 0.000 1.084 195 S CB -0.527 62.675 63.200 0.004 0.000 0.759 195 S HN 0.474 nan 8.310 nan 0.000 0.515 196 I N 4.153 124.710 120.570 -0.022 0.000 2.433 196 I HA 0.439 4.609 4.170 -0.001 0.000 0.292 196 I C 0.252 176.372 176.117 0.004 0.000 1.001 196 I CA -0.492 60.794 61.300 -0.023 0.000 1.119 196 I CB 1.748 39.718 38.000 -0.049 0.000 1.289 196 I HN 0.567 nan 8.210 nan 0.000 0.438 197 N N 2.426 121.119 118.700 -0.013 0.000 2.697 197 N HA 0.269 5.009 4.740 -0.001 0.000 0.272 197 N C -0.523 174.878 175.510 -0.182 0.000 1.381 197 N CA -0.806 52.221 53.050 -0.038 0.000 0.797 197 N CB 1.201 39.733 38.487 0.076 0.000 1.523 197 N HN 0.518 nan 8.380 nan 0.000 0.518 198 H N 0.240 119.042 119.070 -0.446 0.000 3.107 198 H HA 0.122 4.677 4.556 -0.001 0.000 0.301 198 H C 0.784 175.862 175.328 -0.417 0.000 0.981 198 H CA 1.969 57.769 56.048 -0.412 0.000 1.443 198 H CB -0.079 29.409 29.762 -0.457 0.000 1.479 198 H HN 0.899 nan 8.280 nan 0.000 0.564 199 G N 4.865 113.245 108.800 -0.700 0.000 2.231 199 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.206 199 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.206 199 G C 1.092 175.815 174.900 -0.295 0.000 0.996 199 G CA 0.152 44.915 45.100 -0.562 0.000 0.645 199 G HN 0.621 nan 8.290 nan 0.000 0.498 200 N N 0.604 119.180 118.700 -0.208 0.000 2.446 200 N HA 0.080 4.819 4.740 -0.001 0.000 0.179 200 N C 1.134 176.596 175.510 -0.080 0.000 1.054 200 N CA 0.839 53.818 53.050 -0.117 0.000 0.905 200 N CB 0.184 38.623 38.487 -0.079 0.000 0.973 200 N HN 0.391 nan 8.380 nan 0.000 0.448 201 S N -0.654 115.008 115.700 -0.064 0.000 2.563 201 S HA 0.229 4.699 4.470 -0.001 0.000 0.294 201 S C 1.298 175.861 174.600 -0.061 0.000 1.279 201 S CA 0.933 59.131 58.200 -0.004 0.000 1.069 201 S CB 0.105 63.366 63.200 0.102 0.000 0.828 201 S HN 0.611 nan 8.310 nan 0.000 0.497 202 G N 3.069 111.851 108.800 -0.030 0.000 2.179 202 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.260 202 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.260 202 G C 0.537 175.418 174.900 -0.032 0.000 0.977 202 G CA 0.234 45.308 45.100 -0.043 0.000 0.641 202 G HN 1.193 nan 8.290 nan 0.000 0.533 203 G N -0.146 108.634 108.800 -0.034 0.000 2.621 203 G HA2 0.724 4.683 3.960 -0.001 0.000 0.271 203 G HA3 0.724 4.683 3.960 -0.001 0.000 0.271 203 G C 0.394 175.288 174.900 -0.010 0.000 1.236 203 G CA 0.427 45.509 45.100 -0.031 0.000 0.958 203 G HN 1.522 nan 8.290 nan 0.000 0.512 204 A N -0.708 122.105 122.820 -0.011 0.000 2.303 204 A HA 0.666 4.985 4.320 -0.001 0.000 0.317 204 A C -0.577 177.002 177.584 -0.009 0.000 1.149 204 A CA -0.555 51.480 52.037 -0.003 0.000 0.822 204 A CB 1.168 20.163 19.000 -0.008 0.000 1.131 204 A HN 0.722 nan 8.150 nan 0.000 0.493 205 L N 4.066 125.289 121.223 -0.002 0.000 2.427 205 L HA 0.566 4.906 4.340 -0.001 0.000 0.264 205 L C -0.715 176.144 176.870 -0.017 0.000 0.989 205 L CA -0.441 54.392 54.840 -0.012 0.000 0.865 205 L CB 0.906 42.965 42.059 -0.000 0.000 1.209 205 L HN 0.733 nan 8.230 nan 0.000 0.430 206 V N 2.642 122.534 119.914 -0.037 0.000 2.919 206 V HA 0.679 4.798 4.120 -0.001 0.000 0.316 206 V C -0.124 175.932 176.094 -0.064 0.000 1.077 206 V CA -0.822 61.447 62.300 -0.051 0.000 0.977 206 V CB 1.878 33.672 31.823 -0.049 0.000 1.039 206 V HN 0.863 nan 8.190 nan 0.000 0.441 207 N N 1.273 119.935 118.700 -0.064 0.000 2.495 207 N HA 0.244 4.984 4.740 -0.001 0.000 0.294 207 N C 1.218 176.691 175.510 -0.063 0.000 1.276 207 N CA 0.019 53.029 53.050 -0.067 0.000 0.973 207 N CB 0.207 38.669 38.487 -0.041 0.000 1.143 207 N HN 0.947 nan 8.380 nan 0.000 0.589 208 S N -1.376 114.295 115.700 -0.049 0.000 2.500 208 S HA -0.038 4.431 4.470 -0.001 0.000 0.239 208 S C 1.180 175.812 174.600 0.054 0.000 0.989 208 S CA 0.453 58.671 58.200 0.030 0.000 0.951 208 S CB -0.728 62.547 63.200 0.125 0.000 0.759 208 S HN 0.518 nan 8.310 nan 0.000 0.523 209 L N 0.555 121.787 121.223 0.014 0.000 2.667 209 L HA 0.390 4.729 4.340 -0.001 0.000 0.232 209 L C 1.818 178.681 176.870 -0.013 0.000 1.138 209 L CA 0.244 55.088 54.840 0.007 0.000 0.921 209 L CB -0.275 41.782 42.059 -0.004 0.000 1.180 209 L HN 0.545 nan 8.230 nan 0.000 0.487 210 G N 0.231 109.020 108.800 -0.019 0.000 2.184 210 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.264 210 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.264 210 G C 0.193 175.057 174.900 -0.061 0.000 0.975 210 G CA 0.013 45.095 45.100 -0.031 0.000 0.642 210 G HN 0.470 nan 8.290 nan 0.000 0.536 211 E N -0.010 120.140 120.200 -0.084 0.000 2.384 211 E HA 0.399 4.748 4.350 -0.001 0.000 0.266 211 E C 0.414 176.906 176.600 -0.180 0.000 1.012 211 E CA -0.678 55.632 56.400 -0.149 0.000 0.901 211 E CB 1.090 30.688 29.700 -0.171 0.000 0.967 211 E HN 0.274 nan 8.360 nan 0.000 0.435 212 L N 3.959 125.038 121.223 -0.241 0.000 2.410 212 L HA -0.014 4.325 4.340 -0.001 0.000 0.273 212 L C 0.407 177.134 176.870 -0.239 0.000 1.144 212 L CA 0.616 55.342 54.840 -0.190 0.000 0.863 212 L CB 0.513 42.497 42.059 -0.125 0.000 1.140 212 L HN 0.709 nan 8.230 nan 0.000 0.463 213 M N 3.569 123.157 119.600 -0.021 0.000 2.567 213 M HA 0.440 4.920 4.480 -0.001 0.000 0.261 213 M C 0.765 177.219 176.300 0.258 0.000 1.180 213 M CA 0.608 55.990 55.300 0.138 0.000 1.143 213 M CB -0.285 32.355 32.600 0.066 0.000 1.319 213 M HN 0.718 nan 8.290 nan 0.000 0.490 214 G N 0.203 109.102 108.800 0.164 0.000 2.368 214 G HA2 0.440 4.400 3.960 -0.001 0.000 0.293 214 G HA3 0.440 4.400 3.960 -0.001 0.000 0.293 214 G C -1.701 173.257 174.900 0.096 0.000 1.467 214 G CA -0.733 44.460 45.100 0.154 0.000 0.804 214 G HN -0.050 nan 8.290 nan 0.000 0.535 215 I N 1.632 122.259 120.570 0.095 0.000 2.304 215 I HA 0.254 4.423 4.170 -0.001 0.000 0.291 215 I C 0.673 176.826 176.117 0.060 0.000 1.018 215 I CA -1.107 60.234 61.300 0.068 0.000 1.260 215 I CB 0.346 38.391 38.000 0.075 0.000 1.390 215 I HN 0.459 nan 8.210 nan 0.000 0.475 216 N N 3.515 122.234 118.700 0.031 0.000 2.416 216 N HA 0.163 4.902 4.740 -0.001 0.000 0.246 216 N C 0.589 176.128 175.510 0.047 0.000 1.260 216 N CA 0.274 53.335 53.050 0.018 0.000 0.897 216 N CB 1.228 39.711 38.487 -0.007 0.000 1.110 216 N HN 0.651 nan 8.380 nan 0.000 0.439 217 T N 0.546 115.132 114.554 0.053 0.000 2.548 217 T HA 0.435 4.784 4.350 -0.001 0.000 0.214 217 T C -0.655 174.117 174.700 0.120 0.000 0.873 217 T CA -0.626 61.548 62.100 0.124 0.000 1.180 217 T CB 0.169 69.114 68.868 0.127 0.000 1.960 217 T HN 0.180 nan 8.240 nan 0.000 0.505 218 L N 1.686 122.977 121.223 0.112 0.000 2.343 218 L HA 0.682 5.022 4.340 -0.001 0.000 0.275 218 L C 1.213 178.157 176.870 0.123 0.000 1.056 218 L CA -0.538 54.347 54.840 0.074 0.000 0.804 218 L CB 1.356 43.391 42.059 -0.041 0.000 1.203 218 L HN 0.955 nan 8.230 nan 0.000 0.440 219 S N 2.179 117.934 115.700 0.093 0.000 2.536 219 S HA 0.156 4.625 4.470 -0.001 0.000 0.248 219 S C -0.417 174.331 174.600 0.247 0.000 1.287 219 S CA 0.298 58.565 58.200 0.111 0.000 0.978 219 S CB 0.077 63.310 63.200 0.057 0.000 0.992 219 S HN 0.408 nan 8.310 nan 0.000 0.539 220 F N 0.917 120.903 119.950 0.060 0.000 2.388 220 F HA 0.523 5.049 4.527 -0.001 0.000 0.358 220 F C 0.339 176.180 175.800 0.068 0.000 1.122 220 F CA -0.091 57.986 58.000 0.129 0.000 1.056 220 F CB 0.170 39.222 39.000 0.086 0.000 1.155 220 F HN 0.703 nan 8.300 nan 0.000 0.461 229 P HA 0.409 nan 4.420 nan 0.000 0.271 229 P C -0.855 176.488 177.300 0.073 0.000 1.218 229 P CA -0.269 62.913 63.100 0.137 0.000 0.780 229 P CB 0.972 32.869 31.700 0.328 0.000 0.901 230 E N 0.169 120.378 120.200 0.014 0.000 2.222 230 E HA 0.442 4.791 4.350 -0.001 0.000 0.267 230 E C 0.338 176.908 176.600 -0.050 0.000 0.884 230 E CA -0.577 55.819 56.400 -0.006 0.000 0.764 230 E CB 0.798 30.494 29.700 -0.005 0.000 1.169 230 E HN 0.761 nan 8.360 nan 0.000 0.413 231 G N 4.804 113.572 108.800 -0.053 0.000 2.249 231 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.273 231 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.273 231 G C -0.136 174.666 174.900 -0.164 0.000 1.036 231 G CA 0.367 45.412 45.100 -0.091 0.000 0.824 231 G HN 0.415 nan 8.290 nan 0.000 0.504 232 I N 0.733 121.183 120.570 -0.200 0.000 2.420 232 I HA 0.635 4.804 4.170 -0.001 0.000 0.282 232 I C 0.677 176.507 176.117 -0.478 0.000 1.019 232 I CA -0.288 60.787 61.300 -0.375 0.000 1.130 232 I CB 0.858 38.603 38.000 -0.424 0.000 1.262 232 I HN 0.256 nan 8.210 nan 0.000 0.454 233 G N 5.673 114.073 108.800 -0.666 0.000 2.659 233 G HA2 0.771 4.730 3.960 -0.001 0.000 0.296 233 G HA3 0.771 4.730 3.960 -0.001 0.000 0.296 233 G C -1.606 172.792 174.900 -0.837 0.000 1.369 233 G CA -0.350 44.373 45.100 -0.628 0.000 0.937 233 G HN 0.228 nan 8.290 nan 0.000 0.485 234 F N 0.171 120.009 119.950 -0.186 0.000 2.579 234 F HA 0.850 5.377 4.527 -0.001 0.000 0.324 234 F C 0.495 176.096 175.800 -0.332 0.000 1.058 234 F CA -0.886 56.904 58.000 -0.351 0.000 0.944 234 F CB 2.693 41.269 39.000 -0.706 0.000 1.245 234 F HN 0.710 nan 8.300 nan 0.000 0.477 235 A N 1.271 124.029 122.820 -0.104 0.000 2.539 235 A HA 0.823 5.143 4.320 -0.001 0.000 0.296 235 A C -1.317 176.322 177.584 0.092 0.000 1.073 235 A CA -0.704 51.323 52.037 -0.017 0.000 0.700 235 A CB 1.140 20.154 19.000 0.023 0.000 1.296 235 A HN 0.699 nan 8.150 nan 0.000 0.405 236 I N 2.267 122.945 120.570 0.179 0.000 2.325 236 I HA 0.282 4.451 4.170 -0.001 0.000 0.291 236 I C -2.154 174.055 176.117 0.153 0.000 1.019 236 I CA -1.840 59.616 61.300 0.260 0.000 1.302 236 I CB 1.466 39.609 38.000 0.239 0.000 1.401 236 I HN 0.366 nan 8.210 nan 0.000 0.485 237 P HA -0.154 nan 4.420 nan 0.000 0.263 237 P C 0.621 177.913 177.300 -0.013 0.000 1.168 237 P CA 0.229 63.345 63.100 0.027 0.000 0.759 237 P CB 0.227 31.888 31.700 -0.065 0.000 0.782 238 F N 2.611 122.577 119.950 0.028 0.000 2.250 238 F HA -0.230 4.296 4.527 -0.001 0.000 0.301 238 F C 1.632 177.439 175.800 0.012 0.000 1.077 238 F CA 1.227 59.237 58.000 0.017 0.000 1.348 238 F CB -1.283 37.722 39.000 0.009 0.000 1.040 238 F HN 0.189 nan 8.300 nan 0.000 0.509 239 Q N 1.466 120.730 119.800 -0.894 0.000 2.061 239 Q HA -0.097 4.243 4.340 -0.001 0.000 0.204 239 Q C 2.329 178.200 176.000 -0.216 0.000 0.984 239 Q CA 2.089 57.537 55.803 -0.593 0.000 0.846 239 Q CB -0.710 27.679 28.738 -0.582 0.000 0.902 239 Q HN 0.557 nan 8.270 nan 0.000 0.421 240 L N -0.270 120.857 121.223 -0.160 0.000 2.046 240 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 240 L C 2.316 179.171 176.870 -0.024 0.000 1.077 240 L CA 1.064 55.861 54.840 -0.072 0.000 0.747 240 L CB -0.722 41.312 42.059 -0.043 0.000 0.896 240 L HN 0.266 nan 8.230 nan 0.000 0.432 241 A N -0.656 122.169 122.820 0.010 0.000 1.898 241 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 241 A C 2.371 179.978 177.584 0.038 0.000 1.181 241 A CA 2.247 54.309 52.037 0.042 0.000 0.620 241 A CB -0.827 18.222 19.000 0.082 0.000 0.819 241 A HN 0.324 nan 8.150 nan 0.000 0.442 242 T N -0.449 114.138 114.554 0.054 0.000 2.674 242 T HA -0.140 4.209 4.350 -0.001 0.000 0.265 242 T C 2.024 176.729 174.700 0.008 0.000 1.039 242 T CA 1.863 63.995 62.100 0.054 0.000 1.150 242 T CB -0.191 68.738 68.868 0.101 0.000 0.864 242 T HN 0.518 nan 8.240 nan 0.000 0.427 243 K N 0.259 120.651 120.400 -0.013 0.000 2.063 243 K HA 0.002 4.321 4.320 -0.001 0.000 0.208 243 K C 2.126 178.710 176.600 -0.026 0.000 1.048 243 K CA 1.233 57.504 56.287 -0.026 0.000 0.928 243 K CB -0.232 32.243 32.500 -0.040 0.000 0.713 243 K HN 0.363 nan 8.250 nan 0.000 0.442 244 I N 0.342 120.900 120.570 -0.020 0.000 2.546 244 I HA -0.232 3.938 4.170 -0.001 0.000 0.255 244 I C 2.331 178.432 176.117 -0.027 0.000 1.163 244 I CA 0.600 61.888 61.300 -0.020 0.000 1.457 244 I CB -0.109 37.887 38.000 -0.008 0.000 1.092 244 I HN 0.229 nan 8.210 nan 0.000 0.434 245 M N -0.027 119.558 119.600 -0.026 0.000 2.200 245 M HA -0.178 4.301 4.480 -0.001 0.000 0.265 245 M C 1.958 178.200 176.300 -0.098 0.000 1.066 245 M CA 1.623 56.893 55.300 -0.050 0.000 1.127 245 M CB -0.913 31.671 32.600 -0.027 0.000 1.379 245 M HN 0.224 nan 8.290 nan 0.000 0.420 246 D N 0.187 120.543 120.400 -0.072 0.000 2.117 246 D HA -0.136 4.503 4.640 -0.001 0.000 0.198 246 D C 1.786 178.037 176.300 -0.083 0.000 0.982 246 D CA 1.054 55.004 54.000 -0.083 0.000 0.828 246 D CB 0.214 40.983 40.800 -0.051 0.000 0.967 246 D HN 0.325 nan 8.370 nan 0.000 0.464 247 K N 0.013 120.377 120.400 -0.061 0.000 2.063 247 K HA -0.108 4.212 4.320 -0.001 0.000 0.208 247 K C 2.313 178.878 176.600 -0.059 0.000 1.048 247 K CA 0.771 57.027 56.287 -0.051 0.000 0.928 247 K CB 0.020 32.497 32.500 -0.037 0.000 0.713 247 K HN 0.213 nan 8.250 nan 0.000 0.442 248 L N 0.372 121.553 121.223 -0.071 0.000 2.209 248 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 248 L C 2.207 179.004 176.870 -0.121 0.000 1.094 248 L CA 0.450 55.248 54.840 -0.069 0.000 0.790 248 L CB -0.146 41.887 42.059 -0.043 0.000 0.932 248 L HN 0.131 nan 8.230 nan 0.000 0.447 249 I N -0.146 120.289 120.570 -0.224 0.000 2.361 249 I HA -0.248 3.922 4.170 -0.001 0.000 0.251 249 I C 2.100 178.105 176.117 -0.187 0.000 1.133 249 I CA 1.126 62.206 61.300 -0.368 0.000 1.413 249 I CB -0.218 37.471 38.000 -0.519 0.000 1.073 249 I HN 0.200 nan 8.210 nan 0.000 0.424 250 R N 0.911 121.337 120.500 -0.123 0.000 2.369 250 R HA -0.031 4.308 4.340 -0.001 0.000 0.200 250 R C -0.465 175.808 176.300 -0.044 0.000 1.046 250 R CA 0.431 56.489 56.100 -0.071 0.000 1.057 250 R CB -0.256 30.010 30.300 -0.057 0.000 0.888 250 R HN 0.405 nan 8.270 nan 0.000 0.474 251 D N 0.000 120.375 120.400 -0.042 0.000 6.856 251 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 251 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 251 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683