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 3jyw_1_K DATA FIRST_RESID 7 DATA SEQUENCE PNEVKYLYLR AVGGEVGASA ALAPKIGPLG LSPKKVGEDI AKATKEFKGI DATA SEQUENCE KVTVQLKIQN RQAAASVVPS ASSLVITALK EPPRDRKKDK NVKHSGNIQL DATA SEQUENCE DEIIEIARQM RDKSFGRTLA SVTKEILGTA QSVGCRVD 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.305 177.300 0.009 0.000 1.155 7 P CA 0.000 63.106 63.100 0.009 0.000 0.800 7 P CB 0.000 31.702 31.700 0.003 0.000 0.726 8 N N 0.593 119.292 118.700 -0.001 0.000 2.458 8 N HA 0.163 4.903 4.740 0.000 0.000 0.270 8 N C -0.733 174.759 175.510 -0.030 0.000 1.102 8 N CA 0.139 53.184 53.050 -0.007 0.000 0.967 8 N CB 0.754 39.236 38.487 -0.009 0.000 1.078 8 N HN 0.246 nan 8.380 nan 0.000 0.471 9 E N 2.129 122.302 120.200 -0.045 0.000 2.248 9 E HA 0.289 4.639 4.350 0.000 0.000 0.267 9 E C -0.080 176.420 176.600 -0.167 0.000 0.877 9 E CA -0.864 55.457 56.400 -0.132 0.000 0.759 9 E CB 2.288 31.895 29.700 -0.155 0.000 1.182 9 E HN 0.282 nan 8.360 nan 0.000 0.418 10 V N 1.666 121.443 119.914 -0.227 0.000 6.766 10 V HA 0.225 4.345 4.120 0.000 0.000 0.251 10 V C 0.379 176.331 176.094 -0.237 0.000 1.654 10 V CA -0.478 61.726 62.300 -0.160 0.000 0.631 10 V CB 0.120 31.882 31.823 -0.102 0.000 1.566 10 V HN 0.517 nan 8.190 nan 0.000 0.354 11 K N -0.098 120.207 120.400 -0.158 0.000 2.218 11 K HA 0.239 4.559 4.320 0.000 0.000 0.276 11 K C -1.565 174.915 176.600 -0.199 0.000 1.022 11 K CA -0.256 55.980 56.287 -0.086 0.000 0.946 11 K CB 0.416 32.921 32.500 0.009 0.000 1.000 11 K HN 0.424 nan 8.250 nan 0.000 0.468 12 Y N 4.596 124.916 120.300 0.032 0.000 2.504 12 Y HA 0.158 4.708 4.550 0.000 0.000 0.351 12 Y C -0.047 175.899 175.900 0.076 0.000 0.988 12 Y CA -0.468 57.661 58.100 0.047 0.000 1.239 12 Y CB 0.412 38.896 38.460 0.040 0.000 1.128 12 Y HN 0.288 nan 8.280 nan 0.000 0.525 13 L N 5.493 126.802 121.223 0.144 0.000 2.356 13 L HA 0.154 4.494 4.340 0.000 0.000 0.282 13 L C -0.328 176.647 176.870 0.174 0.000 1.132 13 L CA -0.326 54.590 54.840 0.126 0.000 0.923 13 L CB -0.381 41.711 42.059 0.055 0.000 1.278 13 L HN 0.575 nan 8.230 nan 0.000 0.436 14 Y N 4.291 124.627 120.300 0.060 0.000 2.307 14 Y HA 0.610 5.160 4.550 0.000 0.000 0.324 14 Y C -0.347 175.571 175.900 0.029 0.000 1.238 14 Y CA -0.324 57.802 58.100 0.044 0.000 1.280 14 Y CB 1.360 39.845 38.460 0.040 0.000 1.248 14 Y HN 0.424 nan 8.280 nan 0.000 0.508 15 L N 4.206 125.255 121.223 -0.289 0.000 2.781 15 L HA 0.354 4.694 4.340 0.000 0.000 0.256 15 L C -1.621 175.052 176.870 -0.328 0.000 0.930 15 L CA -0.623 54.114 54.840 -0.172 0.000 0.967 15 L CB 1.530 43.543 42.059 -0.077 0.000 1.551 15 L HN 0.665 nan 8.230 nan 0.000 0.445 16 R N 2.888 123.271 120.500 -0.195 0.000 2.449 16 R HA 0.737 5.077 4.340 0.000 0.000 0.296 16 R C -0.433 175.797 176.300 -0.117 0.000 1.047 16 R CA 0.494 56.496 56.100 -0.163 0.000 1.018 16 R CB 0.710 30.970 30.300 -0.067 0.000 0.962 16 R HN 0.770 nan 8.270 nan 0.000 0.428 17 A N 2.439 125.190 122.820 -0.114 0.000 2.599 17 A HA 0.533 4.853 4.320 0.000 0.000 0.290 17 A C -0.910 176.642 177.584 -0.052 0.000 1.101 17 A CA -0.815 51.178 52.037 -0.074 0.000 0.674 17 A CB 1.146 20.101 19.000 -0.075 0.000 1.277 17 A HN 0.360 nan 8.150 nan 0.000 0.419 18 V N -0.375 119.522 119.914 -0.028 0.000 2.863 18 V HA 0.606 4.726 4.120 0.000 0.000 0.307 18 V C 1.276 177.374 176.094 0.007 0.000 1.061 18 V CA 0.129 62.422 62.300 -0.011 0.000 1.024 18 V CB 1.440 33.260 31.823 -0.005 0.000 1.049 18 V HN 1.426 nan 8.190 nan 0.000 0.471 19 G N 0.186 109.004 108.800 0.030 0.000 3.581 19 G HA2 0.482 4.442 3.960 0.000 0.000 0.255 19 G HA3 0.482 4.442 3.960 0.000 0.000 0.255 19 G C 0.612 175.540 174.900 0.047 0.000 1.121 19 G CA 0.539 45.679 45.100 0.068 0.000 1.739 19 G HN 1.252 nan 8.290 nan 0.000 0.646 20 G N -0.628 108.186 108.800 0.023 0.000 3.159 20 G HA2 -0.017 3.943 3.960 0.000 0.000 0.185 20 G HA3 -0.017 3.943 3.960 0.000 0.000 0.185 20 G C 0.986 175.889 174.900 0.005 0.000 1.523 20 G CA 0.518 45.626 45.100 0.013 0.000 0.752 20 G HN 0.225 nan 8.290 nan 0.000 0.964 21 E N 1.264 121.464 120.200 0.001 0.000 2.006 21 E HA -0.004 4.346 4.350 0.000 0.000 0.192 21 E C 0.903 177.501 176.600 -0.004 0.000 0.993 21 E CA 0.906 57.304 56.400 -0.004 0.000 0.808 21 E CB -0.458 29.236 29.700 -0.009 0.000 0.764 21 E HN 0.162 nan 8.360 nan 0.000 0.449 22 V N 0.598 120.510 119.914 -0.003 0.000 2.479 22 V HA 0.404 4.524 4.120 0.000 0.000 0.281 22 V C 1.256 177.351 176.094 0.000 0.000 1.031 22 V CA 0.692 62.990 62.300 -0.003 0.000 1.038 22 V CB 0.445 32.266 31.823 -0.005 0.000 0.981 22 V HN 0.601 nan 8.190 nan 0.000 0.478 23 G N 3.321 112.120 108.800 -0.003 0.000 2.617 23 G HA2 -0.089 3.871 3.960 0.000 0.000 0.197 23 G HA3 -0.089 3.871 3.960 0.000 0.000 0.197 23 G C 0.698 175.593 174.900 -0.007 0.000 1.017 23 G CA 0.363 45.460 45.100 -0.006 0.000 0.713 23 G HN 1.073 nan 8.290 nan 0.000 0.481 24 A N 0.517 123.333 122.820 -0.006 0.000 2.109 24 A HA 0.679 4.999 4.320 0.000 0.000 0.220 24 A C 2.238 179.819 177.584 -0.006 0.000 1.613 24 A CA 3.179 55.212 52.037 -0.006 0.000 0.620 24 A CB -0.429 18.568 19.000 -0.006 0.000 1.212 24 A HN 1.684 nan 8.150 nan 0.000 0.508 25 S N -3.163 112.534 115.700 -0.006 0.000 4.257 25 S HA 0.378 4.848 4.470 0.000 0.000 0.208 25 S C 2.005 176.602 174.600 -0.006 0.000 1.152 25 S CA 1.132 59.329 58.200 -0.006 0.000 1.110 25 S CB -0.738 62.459 63.200 -0.005 0.000 1.434 25 S HN 1.152 nan 8.310 nan 0.000 0.509 26 A N 2.635 125.451 122.820 -0.006 0.000 1.827 26 A HA 0.462 4.782 4.320 0.000 0.000 0.215 26 A C 2.356 179.936 177.584 -0.006 0.000 1.212 26 A CA 2.407 54.440 52.037 -0.006 0.000 0.624 26 A CB -1.545 17.452 19.000 -0.006 0.000 0.853 26 A HN 1.348 nan 8.150 nan 0.000 0.450 27 A N -1.693 121.122 122.820 -0.008 0.000 2.132 27 A HA 0.312 4.632 4.320 0.000 0.000 0.213 27 A C 1.963 179.542 177.584 -0.008 0.000 1.154 27 A CA 1.051 53.082 52.037 -0.009 0.000 0.753 27 A CB -0.499 18.494 19.000 -0.012 0.000 0.826 27 A HN 0.673 nan 8.150 nan 0.000 0.469 28 L N 0.281 121.499 121.223 -0.008 0.000 1.956 28 L HA -0.182 4.158 4.340 0.000 0.000 0.216 28 L C 2.565 179.432 176.870 -0.006 0.000 1.073 28 L CA 2.718 57.554 54.840 -0.007 0.000 0.762 28 L CB -0.744 41.312 42.059 -0.006 0.000 0.889 28 L HN 0.305 nan 8.230 nan 0.000 0.433 29 A N -0.797 122.020 122.820 -0.006 0.000 1.874 29 A HA 0.043 4.363 4.320 0.000 0.000 0.214 29 A C 0.027 177.608 177.584 -0.005 0.000 1.189 29 A CA 1.360 53.394 52.037 -0.005 0.000 0.615 29 A CB -1.922 17.075 19.000 -0.005 0.000 0.830 29 A HN 0.493 nan 8.150 nan 0.000 0.443 30 P HA -0.093 nan 4.420 nan 0.000 0.225 30 P C 1.111 178.409 177.300 -0.004 0.000 1.156 30 P CA 1.336 64.433 63.100 -0.004 0.000 0.787 30 P CB -0.019 31.680 31.700 -0.003 0.000 0.802 31 K N 0.551 120.949 120.400 -0.003 0.000 2.418 31 K HA 0.065 4.385 4.320 0.000 0.000 0.195 31 K C 1.460 178.057 176.600 -0.005 0.000 1.035 31 K CA 0.904 57.190 56.287 -0.002 0.000 1.003 31 K CB -0.491 32.009 32.500 0.001 0.000 0.793 31 K HN 0.255 nan 8.250 nan 0.000 0.494 32 I N -3.836 116.730 120.570 -0.007 0.000 4.154 32 I HA 0.390 4.560 4.170 0.000 0.000 0.334 32 I C 1.498 177.608 176.117 -0.011 0.000 1.371 32 I CA -0.462 60.831 61.300 -0.012 0.000 1.110 32 I CB 0.616 38.609 38.000 -0.012 0.000 1.085 32 I HN 0.021 nan 8.210 nan 0.000 0.398 33 G N 2.938 111.733 108.800 -0.008 0.000 2.499 33 G HA2 0.015 3.975 3.960 0.000 0.000 0.213 33 G HA3 0.015 3.975 3.960 0.000 0.000 0.213 33 G C -0.636 174.259 174.900 -0.008 0.000 1.230 33 G CA 0.832 45.928 45.100 -0.007 0.000 0.813 33 G HN 0.329 nan 8.290 nan 0.000 0.542 34 P HA 0.115 nan 4.420 nan 0.000 0.237 34 P C 1.410 178.705 177.300 -0.009 0.000 1.178 34 P CA 0.335 63.431 63.100 -0.007 0.000 0.766 34 P CB 0.129 31.826 31.700 -0.005 0.000 0.876 35 L N -1.799 119.417 121.223 -0.011 0.000 2.209 35 L HA 0.283 4.623 4.340 0.000 0.000 0.207 35 L C 1.340 178.200 176.870 -0.017 0.000 1.094 35 L CA 1.340 56.171 54.840 -0.016 0.000 0.790 35 L CB -1.093 40.954 42.059 -0.020 0.000 0.932 35 L HN 0.057 nan 8.230 nan 0.000 0.447 36 G N -0.167 108.624 108.800 -0.015 0.000 2.797 36 G HA2 -0.107 3.853 3.960 0.000 0.000 0.192 36 G HA3 -0.107 3.853 3.960 0.000 0.000 0.192 36 G C -0.351 174.540 174.900 -0.015 0.000 1.101 36 G CA -0.498 44.594 45.100 -0.014 0.000 0.930 36 G HN 0.069 nan 8.290 nan 0.000 0.512 37 L N -0.352 120.863 121.223 -0.015 0.000 2.421 37 L HA 0.764 5.104 4.340 0.000 0.000 0.267 37 L C 0.734 177.598 176.870 -0.011 0.000 1.036 37 L CA -1.103 53.728 54.840 -0.014 0.000 0.829 37 L CB 1.715 43.765 42.059 -0.015 0.000 1.437 37 L HN 0.181 nan 8.230 nan 0.000 0.488 38 S N 1.444 117.139 115.700 -0.009 0.000 2.466 38 S HA 0.240 4.710 4.470 0.000 0.000 0.313 38 S C -1.828 172.768 174.600 -0.007 0.000 1.078 38 S CA -1.007 57.188 58.200 -0.008 0.000 1.115 38 S CB 0.881 64.077 63.200 -0.007 0.000 1.006 38 S HN 0.418 nan 8.310 nan 0.000 0.487 39 P HA -0.041 nan 4.420 nan 0.000 0.236 39 P C 0.851 178.147 177.300 -0.006 0.000 1.177 39 P CA 0.502 63.598 63.100 -0.007 0.000 0.773 39 P CB 0.123 31.819 31.700 -0.007 0.000 0.878 40 K N 0.255 120.651 120.400 -0.006 0.000 2.305 40 K HA 0.070 4.390 4.320 0.000 0.000 0.199 40 K C 1.790 178.386 176.600 -0.007 0.000 1.047 40 K CA 0.596 56.879 56.287 -0.007 0.000 0.976 40 K CB -0.127 32.370 32.500 -0.007 0.000 0.765 40 K HN -0.030 nan 8.250 nan 0.000 0.474 41 K N 0.913 121.309 120.400 -0.006 0.000 2.400 41 K HA 0.080 4.400 4.320 0.000 0.000 0.194 41 K C 1.697 178.294 176.600 -0.005 0.000 1.033 41 K CA 0.231 56.515 56.287 -0.006 0.000 1.021 41 K CB 0.448 32.944 32.500 -0.006 0.000 0.808 41 K HN -0.040 nan 8.250 nan 0.000 0.505 42 V N 0.514 120.425 119.914 -0.005 0.000 2.346 42 V HA -0.094 4.026 4.120 0.000 0.000 0.244 42 V C 2.198 178.291 176.094 -0.002 0.000 1.037 42 V CA 2.103 64.401 62.300 -0.002 0.000 1.029 42 V CB -0.486 31.335 31.823 -0.003 0.000 0.663 42 V HN 0.394 nan 8.190 nan 0.000 0.454 43 G N -0.945 107.852 108.800 -0.005 0.000 2.679 43 G HA2 -0.163 3.797 3.960 0.000 0.000 0.212 43 G HA3 -0.163 3.797 3.960 0.000 0.000 0.212 43 G C 1.396 176.290 174.900 -0.010 0.000 1.137 43 G CA 0.602 45.698 45.100 -0.006 0.000 0.787 43 G HN 0.577 nan 8.290 nan 0.000 0.534 44 E N 0.078 120.272 120.200 -0.010 0.000 2.086 44 E HA -0.088 4.262 4.350 0.000 0.000 0.190 44 E C 1.752 178.343 176.600 -0.016 0.000 0.975 44 E CA 0.563 56.955 56.400 -0.013 0.000 0.813 44 E CB -0.072 29.621 29.700 -0.011 0.000 0.768 44 E HN 0.329 nan 8.360 nan 0.000 0.457 45 D N 0.317 120.711 120.400 -0.010 0.000 2.162 45 D HA -0.085 4.555 4.640 0.000 0.000 0.203 45 D C 2.035 178.329 176.300 -0.011 0.000 0.967 45 D CA 0.715 54.710 54.000 -0.009 0.000 0.840 45 D CB 0.131 40.931 40.800 0.000 0.000 0.972 45 D HN 0.262 nan 8.370 nan 0.000 0.482 46 I N 1.032 121.598 120.570 -0.006 0.000 2.546 46 I HA -0.143 4.027 4.170 0.000 0.000 0.255 46 I C 2.213 178.317 176.117 -0.021 0.000 1.163 46 I CA 0.498 61.797 61.300 -0.002 0.000 1.457 46 I CB -0.094 37.910 38.000 0.007 0.000 1.092 46 I HN -0.065 nan 8.210 nan 0.000 0.434 47 A N 0.466 123.269 122.820 -0.028 0.000 2.261 47 A HA -0.025 4.295 4.320 0.000 0.000 0.208 47 A C 2.023 179.568 177.584 -0.065 0.000 1.223 47 A CA 0.561 52.574 52.037 -0.041 0.000 0.833 47 A CB -0.411 18.571 19.000 -0.030 0.000 0.830 47 A HN 0.316 nan 8.150 nan 0.000 0.483 48 K N -0.429 119.925 120.400 -0.076 0.000 2.098 48 K HA 0.118 4.438 4.320 0.000 0.000 0.203 48 K C 2.320 178.796 176.600 -0.206 0.000 1.051 48 K CA 0.934 57.154 56.287 -0.112 0.000 0.957 48 K CB -0.120 32.328 32.500 -0.087 0.000 0.738 48 K HN 0.388 nan 8.250 nan 0.000 0.447 49 A N 1.484 124.183 122.820 -0.201 0.000 1.840 49 A HA -0.118 4.202 4.320 0.000 0.000 0.214 49 A C 2.199 179.546 177.584 -0.394 0.000 1.198 49 A CA 2.063 53.883 52.037 -0.360 0.000 0.608 49 A CB -1.064 17.916 19.000 -0.033 0.000 0.839 49 A HN 0.416 nan 8.150 nan 0.000 0.443 50 T N -2.283 112.203 114.554 -0.112 0.000 3.160 50 T HA 0.063 4.413 4.350 0.000 0.000 0.257 50 T C 1.491 176.158 174.700 -0.055 0.000 1.147 50 T CA 1.103 63.192 62.100 -0.019 0.000 1.064 50 T CB 0.021 68.903 68.868 0.023 0.000 0.949 50 T HN 0.492 nan 8.240 nan 0.000 0.526 51 K N 1.825 122.152 120.400 -0.123 0.000 2.067 51 K HA -0.084 4.236 4.320 0.000 0.000 0.203 51 K C 2.240 178.772 176.600 -0.114 0.000 1.048 51 K CA 1.452 57.678 56.287 -0.101 0.000 0.954 51 K CB 0.004 32.439 32.500 -0.108 0.000 0.737 51 K HN 0.699 nan 8.250 nan 0.000 0.444 52 E N -0.392 119.670 120.200 -0.231 0.000 2.140 52 E HA -0.040 4.310 4.350 0.000 0.000 0.191 52 E C 0.305 176.873 176.600 -0.054 0.000 0.973 52 E CA 0.167 56.446 56.400 -0.201 0.000 0.829 52 E CB -0.267 29.245 29.700 -0.312 0.000 0.781 52 E HN 0.194 nan 8.360 nan 0.000 0.466 53 F N 3.748 123.694 119.950 -0.006 0.000 2.567 53 F HA 0.217 4.744 4.527 -0.000 0.000 0.352 53 F C 0.174 175.969 175.800 -0.009 0.000 1.229 53 F CA -0.947 57.049 58.000 -0.007 0.000 1.228 53 F CB 0.192 39.187 39.000 -0.009 0.000 1.568 53 F HN -0.107 nan 8.300 nan 0.000 0.634 54 K N 1.328 121.811 120.400 0.139 0.000 2.266 54 K HA 0.548 4.868 4.320 0.000 0.000 0.274 54 K C 0.574 177.210 176.600 0.061 0.000 1.090 54 K CA -0.459 55.870 56.287 0.070 0.000 0.925 54 K CB 1.118 33.639 32.500 0.035 0.000 1.225 54 K HN 0.638 nan 8.250 nan 0.000 0.458 55 G N 3.919 112.751 108.800 0.054 0.000 2.289 55 G HA2 -0.167 3.793 3.960 0.000 0.000 0.280 55 G HA3 -0.167 3.793 3.960 0.000 0.000 0.280 55 G C -0.150 174.768 174.900 0.031 0.000 1.089 55 G CA -0.159 44.961 45.100 0.033 0.000 0.939 55 G HN 0.577 nan 8.290 nan 0.000 0.499 56 I N -1.319 119.276 120.570 0.041 0.000 3.023 56 I HA 0.455 4.625 4.170 0.000 0.000 0.312 56 I C 0.721 176.832 176.117 -0.010 0.000 1.056 56 I CA -1.728 59.579 61.300 0.012 0.000 1.033 56 I CB 1.608 39.611 38.000 0.006 0.000 1.233 56 I HN 0.113 nan 8.210 nan 0.000 0.462 57 K N 3.717 124.094 120.400 -0.038 0.000 2.167 57 K HA 0.380 4.700 4.320 0.000 0.000 0.275 57 K C -1.112 175.442 176.600 -0.077 0.000 1.103 57 K CA -0.004 56.254 56.287 -0.050 0.000 0.963 57 K CB -0.316 32.156 32.500 -0.046 0.000 1.243 57 K HN 0.524 nan 8.250 nan 0.000 0.407 58 V N 0.353 120.228 119.914 -0.064 0.000 2.808 58 V HA 0.464 4.584 4.120 0.000 0.000 0.308 58 V C -0.120 175.934 176.094 -0.067 0.000 1.099 58 V CA -0.972 61.284 62.300 -0.073 0.000 0.920 58 V CB 1.295 33.089 31.823 -0.048 0.000 1.014 58 V HN 0.595 nan 8.190 nan 0.000 0.425 59 T N 1.019 115.515 114.554 -0.097 0.000 2.897 59 T HA 0.900 5.250 4.350 0.000 0.000 0.278 59 T C -0.119 174.552 174.700 -0.048 0.000 0.981 59 T CA -0.293 61.709 62.100 -0.163 0.000 0.973 59 T CB 1.700 70.341 68.868 -0.378 0.000 1.092 59 T HN 2.007 nan 8.240 nan 0.000 0.543 60 V N -1.260 118.624 119.914 -0.050 0.000 2.817 60 V HA 0.483 4.603 4.120 0.000 0.000 0.303 60 V C -1.056 175.065 176.094 0.045 0.000 1.151 60 V CA -1.199 61.117 62.300 0.028 0.000 0.929 60 V CB 1.500 33.344 31.823 0.035 0.000 1.030 60 V HN 0.967 nan 8.190 nan 0.000 0.427 61 Q N 3.255 123.124 119.800 0.116 0.000 2.377 61 Q HA 0.509 4.849 4.340 0.000 0.000 0.249 61 Q C -1.075 174.994 176.000 0.116 0.000 1.005 61 Q CA -0.572 55.332 55.803 0.168 0.000 0.912 61 Q CB 1.655 30.549 28.738 0.260 0.000 1.223 61 Q HN 0.666 nan 8.270 nan 0.000 0.459 62 L N 4.775 126.041 121.223 0.072 0.000 2.399 62 L HA 0.114 4.454 4.340 0.000 0.000 0.257 62 L C 0.293 177.163 176.870 -0.001 0.000 1.236 62 L CA 0.181 55.039 54.840 0.031 0.000 1.144 62 L CB -0.560 41.507 42.059 0.014 0.000 1.379 62 L HN 0.342 nan 8.230 nan 0.000 0.414 63 K N 0.919 121.306 120.400 -0.022 0.000 2.218 63 K HA 0.398 4.718 4.320 0.000 0.000 0.276 63 K C -0.303 176.216 176.600 -0.134 0.000 1.022 63 K CA -0.635 55.559 56.287 -0.156 0.000 0.946 63 K CB 1.385 33.718 32.500 -0.277 0.000 1.000 63 K HN 0.063 nan 8.250 nan 0.000 0.468 64 I N 3.954 124.422 120.570 -0.170 0.000 2.269 64 I HA 0.049 4.219 4.170 0.000 0.000 0.293 64 I C 0.721 176.775 176.117 -0.105 0.000 1.106 64 I CA 0.031 61.267 61.300 -0.108 0.000 1.248 64 I CB -0.174 37.770 38.000 -0.093 0.000 1.444 64 I HN 0.763 nan 8.210 nan 0.000 0.497 65 Q N 4.842 124.600 119.800 -0.070 0.000 2.931 65 Q HA 0.177 4.517 4.340 0.000 0.000 0.198 65 Q C 0.411 176.391 176.000 -0.035 0.000 1.137 65 Q CA -0.397 55.376 55.803 -0.050 0.000 0.590 65 Q CB 0.270 28.991 28.738 -0.029 0.000 4.856 65 Q HN 0.643 nan 8.270 nan 0.000 0.348 66 N N 0.067 118.754 118.700 -0.021 0.000 3.331 66 N HA 0.200 4.940 4.740 0.000 0.000 0.303 66 N C -0.618 174.884 175.510 -0.014 0.000 1.326 66 N CA -0.191 52.850 53.050 -0.016 0.000 1.207 66 N CB 0.456 38.937 38.487 -0.010 0.000 1.477 66 N HN 0.522 nan 8.380 nan 0.000 0.541 67 R N -0.563 119.927 120.500 -0.017 0.000 3.776 67 R HA -0.230 4.110 4.340 0.000 0.000 0.312 67 R C -1.117 175.176 176.300 -0.012 0.000 1.181 67 R CA 0.889 56.980 56.100 -0.014 0.000 0.836 67 R CB -1.436 28.857 30.300 -0.011 0.000 1.324 67 R HN 0.742 nan 8.270 nan 0.000 0.501 68 Q N -1.092 118.699 119.800 -0.014 0.000 2.495 68 Q HA 0.881 5.221 4.340 0.000 0.000 0.287 68 Q C -1.276 174.717 176.000 -0.012 0.000 1.078 68 Q CA -0.442 55.355 55.803 -0.009 0.000 0.793 68 Q CB 2.650 31.385 28.738 -0.005 0.000 1.459 68 Q HN 0.278 nan 8.270 nan 0.000 0.422 69 A N 0.224 123.040 122.820 -0.005 0.000 2.608 69 A HA 0.902 5.222 4.320 0.000 0.000 0.292 69 A C -1.973 175.617 177.584 0.009 0.000 1.066 69 A CA -0.176 51.861 52.037 -0.000 0.000 0.676 69 A CB 1.742 20.740 19.000 -0.003 0.000 1.277 69 A HN 0.710 nan 8.150 nan 0.000 0.413 70 A N -0.144 122.689 122.820 0.021 0.000 2.520 70 A HA 1.038 5.358 4.320 0.000 0.000 0.298 70 A C -0.532 177.077 177.584 0.042 0.000 1.051 70 A CA 0.102 52.154 52.037 0.026 0.000 0.690 70 A CB 1.305 20.319 19.000 0.024 0.000 1.281 70 A HN 2.692 nan 8.150 nan 0.000 0.402 71 A N 0.516 123.361 122.820 0.043 0.000 2.577 71 A HA 0.863 5.183 4.320 0.000 0.000 0.297 71 A C -0.719 176.902 177.584 0.062 0.000 1.060 71 A CA 0.210 52.284 52.037 0.061 0.000 0.697 71 A CB 1.274 20.313 19.000 0.065 0.000 1.281 71 A HN 2.137 nan 8.150 nan 0.000 0.402 72 S N 1.006 116.757 115.700 0.085 0.000 2.653 72 S HA 0.590 5.060 4.470 0.000 0.000 0.268 72 S C -1.657 173.026 174.600 0.139 0.000 1.153 72 S CA -0.287 57.987 58.200 0.123 0.000 1.036 72 S CB 0.863 64.127 63.200 0.107 0.000 1.103 72 S HN 1.446 nan 8.310 nan 0.000 0.466 73 V N 4.719 124.722 119.914 0.148 0.000 2.638 73 V HA 0.611 4.731 4.120 0.000 0.000 0.306 73 V C -0.538 175.583 176.094 0.045 0.000 1.052 73 V CA -0.743 61.615 62.300 0.096 0.000 0.885 73 V CB 2.105 33.984 31.823 0.093 0.000 0.999 73 V HN 0.668 nan 8.190 nan 0.000 0.424 74 V N 6.840 126.732 119.914 -0.035 0.000 2.347 74 V HA 0.355 4.475 4.120 0.000 0.000 0.280 74 V C -1.180 174.864 176.094 -0.083 0.000 1.021 74 V CA -0.972 61.222 62.300 -0.176 0.000 0.847 74 V CB 1.884 33.542 31.823 -0.274 0.000 0.990 74 V HN 0.853 nan 8.190 nan 0.000 0.444 75 P HA 0.052 nan 4.420 nan 0.000 0.230 75 P C 0.474 177.763 177.300 -0.018 0.000 1.168 75 P CA 0.692 63.800 63.100 0.012 0.000 0.793 75 P CB 0.735 32.469 31.700 0.056 0.000 0.851 76 S N -1.395 114.271 115.700 -0.056 0.000 3.576 76 S HA 0.603 5.074 4.470 0.000 0.000 0.321 76 S C 1.321 175.877 174.600 -0.073 0.000 1.174 76 S CA 0.064 58.230 58.200 -0.055 0.000 1.102 76 S CB 0.150 63.327 63.200 -0.039 0.000 1.467 76 S HN -0.052 nan 8.310 nan 0.000 0.701 77 A N 0.963 123.746 122.820 -0.063 0.000 2.066 77 A HA 0.223 4.543 4.320 0.000 0.000 0.218 77 A C 2.133 179.671 177.584 -0.077 0.000 1.157 77 A CA 1.601 53.601 52.037 -0.061 0.000 0.670 77 A CB -1.431 17.542 19.000 -0.044 0.000 0.804 77 A HN 0.947 nan 8.150 nan 0.000 0.453 78 S N 0.283 115.928 115.700 -0.091 0.000 2.208 78 S HA -0.253 4.217 4.470 0.000 0.000 0.433 78 S C 1.330 175.843 174.600 -0.144 0.000 0.994 78 S CA 2.196 60.328 58.200 -0.114 0.000 2.516 78 S CB -0.653 62.462 63.200 -0.142 0.000 1.857 78 S HN 0.548 nan 8.310 nan 0.000 0.498 79 S N 1.139 116.684 115.700 -0.260 0.000 3.149 79 S HA 0.459 4.929 4.470 0.000 0.000 0.228 79 S C 0.557 175.038 174.600 -0.198 0.000 1.393 79 S CA -0.244 57.767 58.200 -0.315 0.000 1.224 79 S CB -0.230 62.446 63.200 -0.874 0.000 1.112 79 S HN 0.436 nan 8.310 nan 0.000 0.502 80 L N -1.089 120.072 121.223 -0.104 0.000 2.713 80 L HA 0.184 4.524 4.340 0.000 0.000 0.223 80 L C 1.829 178.685 176.870 -0.023 0.000 1.040 80 L CA 0.245 55.055 54.840 -0.050 0.000 0.894 80 L CB -0.330 41.698 42.059 -0.053 0.000 1.361 80 L HN 0.224 nan 8.230 nan 0.000 0.490 81 V N 1.323 121.219 119.914 -0.029 0.000 2.323 81 V HA -0.196 3.924 4.120 0.000 0.000 0.244 81 V C 2.291 178.384 176.094 -0.002 0.000 1.041 81 V CA 2.038 64.330 62.300 -0.014 0.000 1.025 81 V CB -0.291 31.522 31.823 -0.016 0.000 0.656 81 V HN 0.482 nan 8.190 nan 0.000 0.451 82 I N 0.304 120.872 120.570 -0.003 0.000 2.928 82 I HA -0.054 4.116 4.170 0.000 0.000 0.266 82 I C 2.193 178.330 176.117 0.034 0.000 1.234 82 I CA 1.617 62.926 61.300 0.014 0.000 1.483 82 I CB -1.500 36.508 38.000 0.013 0.000 1.097 82 I HN 0.346 nan 8.210 nan 0.000 0.455 83 T N -1.679 112.899 114.554 0.040 0.000 3.043 83 T HA 0.280 4.630 4.350 0.000 0.000 0.263 83 T C 1.849 176.577 174.700 0.047 0.000 1.094 83 T CA 0.601 62.742 62.100 0.069 0.000 1.127 83 T CB -0.412 68.523 68.868 0.112 0.000 0.905 83 T HN 0.379 nan 8.240 nan 0.000 0.490 84 A N 1.209 124.047 122.820 0.029 0.000 2.167 84 A HA 0.362 4.682 4.320 0.000 0.000 0.214 84 A C 2.218 179.815 177.584 0.021 0.000 1.151 84 A CA 0.294 52.344 52.037 0.022 0.000 0.735 84 A CB -0.600 18.407 19.000 0.013 0.000 0.802 84 A HN 0.475 nan 8.150 nan 0.000 0.467 85 L N -1.468 119.769 121.223 0.024 0.000 2.156 85 L HA -0.067 4.273 4.340 0.000 0.000 0.208 85 L C 0.939 177.825 176.870 0.026 0.000 1.095 85 L CA 2.476 57.331 54.840 0.024 0.000 0.770 85 L CB -0.381 41.694 42.059 0.027 0.000 0.914 85 L HN 0.582 nan 8.230 nan 0.000 0.439 86 K N -1.543 118.876 120.400 0.031 0.000 3.606 86 K HA -0.112 4.208 4.320 0.000 0.000 0.255 86 K C 0.248 176.866 176.600 0.030 0.000 1.053 86 K CA 0.874 57.179 56.287 0.030 0.000 1.054 86 K CB -0.817 31.697 32.500 0.023 0.000 1.288 86 K HN 0.149 nan 8.250 nan 0.000 0.553 87 E N 1.335 121.553 120.200 0.031 0.000 2.114 87 E HA 0.237 4.587 4.350 0.000 0.000 0.266 87 E C -2.676 173.948 176.600 0.038 0.000 0.896 87 E CA -1.982 54.436 56.400 0.030 0.000 0.750 87 E CB 1.507 31.222 29.700 0.024 0.000 1.121 87 E HN -0.011 nan 8.360 nan 0.000 0.413 88 P HA 0.349 nan 4.420 nan 0.000 0.206 88 P C -2.762 174.574 177.300 0.061 0.000 1.870 88 P CA -1.472 61.668 63.100 0.066 0.000 1.166 88 P CB 1.106 32.874 31.700 0.113 0.000 1.760 89 P HA 0.345 nan 4.420 nan 0.000 0.297 89 P C -0.093 177.224 177.300 0.028 0.000 1.307 89 P CA -0.784 62.337 63.100 0.034 0.000 0.773 89 P CB 1.507 33.219 31.700 0.021 0.000 1.265 90 R N 0.014 120.525 120.500 0.019 0.000 2.390 90 R HA 0.097 4.437 4.340 0.000 0.000 0.291 90 R C 0.969 177.273 176.300 0.007 0.000 1.070 90 R CA -0.076 56.031 56.100 0.010 0.000 1.014 90 R CB 0.117 30.421 30.300 0.005 0.000 1.007 90 R HN 0.478 nan 8.270 nan 0.000 0.466 91 D N 2.033 122.437 120.400 0.006 0.000 2.123 91 D HA -0.093 4.547 4.640 0.000 0.000 0.200 91 D C -0.346 175.950 176.300 -0.006 0.000 0.976 91 D CA 1.229 55.231 54.000 0.003 0.000 0.831 91 D CB 0.449 41.254 40.800 0.009 0.000 0.974 91 D HN 0.388 nan 8.370 nan 0.000 0.469 92 R N -0.207 120.290 120.500 -0.005 0.000 2.806 92 R HA -0.102 4.238 4.340 0.000 0.000 0.275 92 R C -0.230 176.065 176.300 -0.009 0.000 1.047 92 R CA 0.610 56.705 56.100 -0.008 0.000 0.659 92 R CB -2.349 27.944 30.300 -0.012 0.000 1.421 92 R HN 0.639 nan 8.270 nan 0.000 0.369 93 K N -1.226 119.172 120.400 -0.004 0.000 1.226 93 K HA -0.223 4.097 4.320 0.000 0.000 0.750 93 K C -0.619 175.983 176.600 0.003 0.000 1.872 93 K CA 0.830 57.116 56.287 -0.000 0.000 1.268 93 K CB -0.348 32.152 32.500 -0.001 0.000 2.312 93 K HN 0.109 nan 8.250 nan 0.000 0.456 94 K N 1.294 121.698 120.400 0.008 0.000 2.180 94 K HA 0.021 4.341 4.320 0.000 0.000 0.251 94 K C 0.709 177.325 176.600 0.026 0.000 1.014 94 K CA 0.581 56.878 56.287 0.017 0.000 0.913 94 K CB 0.378 32.887 32.500 0.015 0.000 1.008 94 K HN 0.821 nan 8.250 nan 0.000 0.490 95 D N 0.858 121.285 120.400 0.045 0.000 2.349 95 D HA -0.110 4.531 4.640 0.000 0.000 0.215 95 D C 1.006 177.346 176.300 0.067 0.000 1.016 95 D CA 0.305 54.353 54.000 0.080 0.000 0.870 95 D CB 0.263 41.126 40.800 0.106 0.000 0.917 95 D HN 0.408 nan 8.370 nan 0.000 0.524 96 K N 0.806 121.229 120.400 0.039 0.000 2.365 96 K HA -0.098 4.222 4.320 0.000 0.000 0.199 96 K C 0.859 177.476 176.600 0.029 0.000 1.045 96 K CA 0.200 56.505 56.287 0.031 0.000 0.962 96 K CB -0.337 32.175 32.500 0.020 0.000 0.759 96 K HN 0.014 nan 8.250 nan 0.000 0.469 97 N N 0.789 119.505 118.700 0.026 0.000 2.460 97 N HA -0.032 4.708 4.740 0.000 0.000 0.296 97 N C -0.514 175.011 175.510 0.024 0.000 1.319 97 N CA -0.436 52.624 53.050 0.017 0.000 0.945 97 N CB 0.618 39.108 38.487 0.005 0.000 1.096 97 N HN -0.104 nan 8.380 nan 0.000 0.538 98 V N 1.129 121.047 119.914 0.008 0.000 2.135 98 V HA 0.344 4.464 4.120 0.000 0.000 0.287 98 V C -0.614 175.454 176.094 -0.043 0.000 1.607 98 V CA 0.275 62.577 62.300 0.003 0.000 1.585 98 V CB -1.439 30.383 31.823 -0.001 0.000 1.470 98 V HN 0.582 nan 8.190 nan 0.000 0.513 99 K N 2.949 123.318 120.400 -0.051 0.000 2.607 99 K HA 0.653 4.973 4.320 0.000 0.000 0.287 99 K C -1.188 175.335 176.600 -0.129 0.000 0.996 99 K CA -0.333 55.866 56.287 -0.147 0.000 0.876 99 K CB 1.541 34.002 32.500 -0.065 0.000 1.496 99 K HN 0.827 nan 8.250 nan 0.000 0.415 100 H N -2.096 116.975 119.070 0.002 0.000 2.895 100 H HA 0.328 4.885 4.556 0.000 0.000 0.258 100 H C -0.603 174.726 175.328 0.003 0.000 1.423 100 H CA -0.361 55.688 56.048 0.002 0.000 1.235 100 H CB 0.048 29.811 29.762 0.002 0.000 1.818 100 H HN 0.432 nan 8.280 nan 0.000 0.457 101 S N -0.894 114.925 115.700 0.199 0.000 2.477 101 S HA 0.695 5.165 4.470 0.000 0.000 0.162 101 S C 0.943 175.679 174.600 0.227 0.000 0.909 101 S CA 0.809 59.094 58.200 0.141 0.000 1.147 101 S CB -0.196 63.050 63.200 0.075 0.000 0.740 101 S HN 1.111 nan 8.310 nan 0.000 0.478 102 G N 1.076 109.950 108.800 0.123 0.000 3.535 102 G HA2 0.352 4.312 3.960 0.000 0.000 0.169 102 G HA3 0.352 4.312 3.960 0.000 0.000 0.169 102 G C -1.542 173.366 174.900 0.013 0.000 1.241 102 G CA 0.022 45.163 45.100 0.068 0.000 1.334 102 G HN 0.807 nan 8.290 nan 0.000 0.717 103 N N -0.371 118.335 118.700 0.011 0.000 2.598 103 N HA 0.389 5.130 4.740 0.000 0.000 0.263 103 N C -1.572 173.942 175.510 0.007 0.000 1.254 103 N CA -0.611 52.440 53.050 0.000 0.000 0.863 103 N CB 2.174 40.653 38.487 -0.013 0.000 1.586 103 N HN 0.310 nan 8.380 nan 0.000 0.491 104 I N 0.379 120.951 120.570 0.005 0.000 2.498 104 I HA 0.324 4.494 4.170 0.000 0.000 0.301 104 I C 0.789 176.907 176.117 0.003 0.000 0.984 104 I CA -0.507 60.797 61.300 0.006 0.000 1.204 104 I CB 1.372 39.375 38.000 0.006 0.000 1.362 104 I HN 0.648 nan 8.210 nan 0.000 0.471 105 Q N 1.835 121.637 119.800 0.003 0.000 2.260 105 Q HA 0.165 4.505 4.340 0.000 0.000 0.238 105 Q C 0.750 176.751 176.000 0.002 0.000 0.948 105 Q CA -0.547 55.258 55.803 0.002 0.000 0.895 105 Q CB 1.420 30.160 28.738 0.003 0.000 1.218 105 Q HN 0.540 nan 8.270 nan 0.000 0.470 106 L N 2.345 123.569 121.223 0.001 0.000 2.079 106 L HA -0.182 4.158 4.340 0.000 0.000 0.210 106 L C 1.517 178.389 176.870 0.002 0.000 1.081 106 L CA 2.222 57.062 54.840 0.001 0.000 0.752 106 L CB -0.448 41.611 42.059 0.001 0.000 0.896 106 L HN 0.825 nan 8.230 nan 0.000 0.433 107 D N -0.871 119.531 120.400 0.003 0.000 2.194 107 D HA -0.140 4.500 4.640 0.000 0.000 0.204 107 D C 2.009 178.311 176.300 0.004 0.000 0.964 107 D CA 0.969 54.971 54.000 0.003 0.000 0.846 107 D CB 0.194 40.996 40.800 0.004 0.000 0.962 107 D HN 0.531 nan 8.370 nan 0.000 0.490 108 E N -0.448 119.754 120.200 0.005 0.000 2.112 108 E HA -0.077 4.273 4.350 0.000 0.000 0.190 108 E C 1.935 178.538 176.600 0.004 0.000 0.979 108 E CA 0.242 56.645 56.400 0.006 0.000 0.814 108 E CB 0.243 29.948 29.700 0.008 0.000 0.762 108 E HN 0.228 nan 8.360 nan 0.000 0.460 109 I N 0.883 121.455 120.570 0.003 0.000 2.406 109 I HA -0.108 4.062 4.170 0.000 0.000 0.249 109 I C 1.938 178.055 176.117 -0.000 0.000 1.122 109 I CA 0.814 62.115 61.300 0.001 0.000 1.431 109 I CB 0.193 38.194 38.000 0.001 0.000 1.087 109 I HN 0.034 nan 8.210 nan 0.000 0.424 110 I N 0.537 121.107 120.570 0.001 0.000 3.059 110 I HA -0.165 4.005 4.170 0.000 0.000 0.270 110 I C 2.111 178.228 176.117 0.001 0.000 1.238 110 I CA 0.774 62.075 61.300 0.001 0.000 1.478 110 I CB -0.181 37.820 38.000 0.002 0.000 1.097 110 I HN 0.389 nan 8.210 nan 0.000 0.455 111 E N 0.813 121.014 120.200 0.001 0.000 2.427 111 E HA -0.140 4.210 4.350 0.000 0.000 0.196 111 E C 1.910 178.509 176.600 -0.002 0.000 1.028 111 E CA 0.670 57.071 56.400 0.001 0.000 0.864 111 E CB -0.193 29.509 29.700 0.004 0.000 0.813 111 E HN 0.536 nan 8.360 nan 0.000 0.514 112 I N 1.505 122.072 120.570 -0.004 0.000 2.353 112 I HA -0.113 4.057 4.170 0.000 0.000 0.248 112 I C 2.577 178.686 176.117 -0.013 0.000 1.119 112 I CA 0.944 62.238 61.300 -0.010 0.000 1.417 112 I CB -0.242 37.750 38.000 -0.013 0.000 1.078 112 I HN 0.187 nan 8.210 nan 0.000 0.421 113 A N 0.814 123.629 122.820 -0.009 0.000 2.066 113 A HA -0.090 4.230 4.320 0.000 0.000 0.218 113 A C 2.294 179.874 177.584 -0.005 0.000 1.157 113 A CA 1.053 53.085 52.037 -0.007 0.000 0.670 113 A CB -0.430 18.569 19.000 -0.002 0.000 0.804 113 A HN 0.302 nan 8.150 nan 0.000 0.453 114 R N -1.079 119.418 120.500 -0.004 0.000 2.240 114 R HA 0.026 4.366 4.340 0.000 0.000 0.203 114 R C 2.267 178.563 176.300 -0.007 0.000 1.011 114 R CA 1.030 57.129 56.100 -0.002 0.000 1.007 114 R CB -0.081 30.220 30.300 0.001 0.000 0.911 114 R HN 0.761 nan 8.270 nan 0.000 0.468 115 Q N 0.175 119.967 119.800 -0.013 0.000 2.036 115 Q HA 0.018 4.358 4.340 0.000 0.000 0.195 115 Q C 0.003 175.983 176.000 -0.033 0.000 0.971 115 Q CA 0.855 56.646 55.803 -0.020 0.000 0.826 115 Q CB 0.312 29.038 28.738 -0.019 0.000 0.896 115 Q HN 0.115 nan 8.270 nan 0.000 0.449 116 M N 1.258 120.834 119.600 -0.039 0.000 3.237 116 M HA 0.155 4.635 4.480 0.000 0.000 0.266 116 M C 0.342 176.614 176.300 -0.047 0.000 1.456 116 M CA 0.632 55.897 55.300 -0.058 0.000 1.593 116 M CB 0.555 33.117 32.600 -0.063 0.000 1.129 116 M HN 0.103 nan 8.290 nan 0.000 0.547 117 R N -0.231 120.244 120.500 -0.042 0.000 2.551 117 R HA 0.055 4.395 4.340 0.000 0.000 0.316 117 R C 0.364 176.652 176.300 -0.020 0.000 0.934 117 R CA 0.434 56.524 56.100 -0.016 0.000 1.117 117 R CB 0.666 30.971 30.300 0.009 0.000 1.626 117 R HN 0.644 nan 8.270 nan 0.000 0.513 118 D N -0.599 119.768 120.400 -0.054 0.000 2.355 118 D HA 0.005 4.645 4.640 0.000 0.000 0.206 118 D C 1.381 177.568 176.300 -0.189 0.000 1.010 118 D CA 0.291 54.244 54.000 -0.077 0.000 0.875 118 D CB 0.302 41.073 40.800 -0.048 0.000 0.966 118 D HN -0.004 nan 8.370 nan 0.000 0.512 119 K N 0.515 120.798 120.400 -0.196 0.000 2.029 119 K HA 0.139 4.459 4.320 0.000 0.000 0.205 119 K C 0.471 176.837 176.600 -0.391 0.000 1.042 119 K CA 0.540 56.658 56.287 -0.283 0.000 0.949 119 K CB -0.019 32.366 32.500 -0.192 0.000 0.740 119 K HN 0.010 nan 8.250 nan 0.000 0.442 120 S N 1.164 116.723 115.700 -0.235 0.000 2.580 120 S HA 0.173 4.643 4.470 0.000 0.000 0.274 120 S C -0.204 174.330 174.600 -0.110 0.000 1.329 120 S CA -0.445 57.646 58.200 -0.182 0.000 1.036 120 S CB 0.243 63.414 63.200 -0.049 0.000 0.919 120 S HN 0.053 nan 8.310 nan 0.000 0.515 121 F N 2.275 122.220 119.950 -0.009 0.000 2.499 121 F HA 0.363 4.890 4.527 0.000 0.000 0.353 121 F C 1.211 177.007 175.800 -0.007 0.000 1.196 121 F CA -0.688 57.307 58.000 -0.008 0.000 1.244 121 F CB -0.270 38.725 39.000 -0.008 0.000 1.577 121 F HN 0.618 nan 8.300 nan 0.000 0.614 122 G N 2.160 111.091 108.800 0.219 0.000 2.356 122 G HA2 0.275 4.235 3.960 0.000 0.000 0.298 122 G HA3 0.275 4.235 3.960 0.000 0.000 0.298 122 G C 0.777 175.741 174.900 0.105 0.000 1.145 122 G CA -0.532 44.645 45.100 0.128 0.000 0.850 122 G HN 0.571 nan 8.290 nan 0.000 0.487 123 R N 0.900 121.445 120.500 0.074 0.000 2.052 123 R HA 0.038 4.378 4.340 0.000 0.000 0.226 123 R C 1.365 177.688 176.300 0.037 0.000 1.145 123 R CA 1.472 57.600 56.100 0.048 0.000 0.952 123 R CB -0.080 30.239 30.300 0.031 0.000 0.847 123 R HN 0.542 nan 8.270 nan 0.000 0.431 124 T N -1.517 113.056 114.554 0.032 0.000 2.844 124 T HA 0.359 4.709 4.350 0.000 0.000 0.274 124 T C -0.175 174.541 174.700 0.026 0.000 0.991 124 T CA -0.758 61.357 62.100 0.025 0.000 0.983 124 T CB 1.118 69.997 68.868 0.018 0.000 1.310 124 T HN 0.068 nan 8.240 nan 0.000 0.596 125 L N 1.606 122.841 121.223 0.020 0.000 2.928 125 L HA 0.532 4.872 4.340 0.000 0.000 0.246 125 L C 1.312 178.191 176.870 0.015 0.000 1.239 125 L CA 0.173 55.024 54.840 0.018 0.000 1.035 125 L CB 0.227 42.295 42.059 0.015 0.000 1.360 125 L HN 0.728 nan 8.230 nan 0.000 0.529 126 A N -2.473 120.357 122.820 0.015 0.000 2.508 126 A HA 0.308 4.628 4.320 0.000 0.000 0.250 126 A C 1.783 179.376 177.584 0.015 0.000 1.208 126 A CA 0.181 52.226 52.037 0.013 0.000 0.960 126 A CB 0.191 19.198 19.000 0.011 0.000 1.099 126 A HN 0.223 nan 8.150 nan 0.000 0.542 127 S N -0.404 115.308 115.700 0.020 0.000 2.341 127 S HA -0.106 4.364 4.470 0.000 0.000 0.204 127 S C 1.719 176.331 174.600 0.021 0.000 1.038 127 S CA 1.348 59.563 58.200 0.025 0.000 1.013 127 S CB -0.703 62.519 63.200 0.037 0.000 0.994 127 S HN 0.549 nan 8.310 nan 0.000 0.430 128 V N 2.622 122.549 119.914 0.021 0.000 3.383 128 V HA -0.102 4.018 4.120 0.000 0.000 0.272 128 V C 1.778 177.876 176.094 0.007 0.000 1.181 128 V CA 1.679 63.987 62.300 0.013 0.000 1.171 128 V CB -1.332 30.497 31.823 0.010 0.000 0.800 128 V HN 0.576 nan 8.190 nan 0.000 0.515 129 T N -0.156 114.403 114.554 0.009 0.000 2.674 129 T HA -0.190 4.160 4.350 0.000 0.000 0.265 129 T C 1.900 176.603 174.700 0.005 0.000 1.039 129 T CA 1.872 63.975 62.100 0.006 0.000 1.150 129 T CB -0.206 68.666 68.868 0.007 0.000 0.864 129 T HN 0.441 nan 8.240 nan 0.000 0.427 130 K N 0.747 121.151 120.400 0.007 0.000 2.167 130 K HA -0.033 4.287 4.320 0.000 0.000 0.203 130 K C 2.368 178.971 176.600 0.005 0.000 1.052 130 K CA 0.766 57.056 56.287 0.006 0.000 0.956 130 K CB -0.065 32.439 32.500 0.007 0.000 0.735 130 K HN 0.415 nan 8.250 nan 0.000 0.451 131 E N 0.725 120.929 120.200 0.006 0.000 2.049 131 E HA -0.209 4.141 4.350 0.000 0.000 0.198 131 E C 1.722 178.322 176.600 -0.000 0.000 1.007 131 E CA 1.567 57.969 56.400 0.004 0.000 0.809 131 E CB -0.030 29.673 29.700 0.006 0.000 0.749 131 E HN 0.322 nan 8.360 nan 0.000 0.450 132 I N 0.571 121.140 120.570 -0.003 0.000 3.419 132 I HA -0.100 4.070 4.170 0.000 0.000 0.286 132 I C 1.942 178.057 176.117 -0.004 0.000 1.268 132 I CA 0.070 61.366 61.300 -0.006 0.000 1.414 132 I CB 0.098 38.092 38.000 -0.009 0.000 1.074 132 I HN 0.156 nan 8.210 nan 0.000 0.457 133 L N 0.593 121.815 121.223 -0.001 0.000 2.313 133 L HA 0.014 4.354 4.340 0.000 0.000 0.214 133 L C 2.550 179.420 176.870 0.000 0.000 1.119 133 L CA 0.844 55.684 54.840 0.000 0.000 0.809 133 L CB -0.570 41.489 42.059 0.001 0.000 0.933 133 L HN 0.283 nan 8.230 nan 0.000 0.449 134 G N -0.495 108.306 108.800 0.001 0.000 2.404 134 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 134 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 134 G C 1.536 176.436 174.900 0.000 0.000 1.174 134 G CA 1.161 46.262 45.100 0.001 0.000 0.780 134 G HN 0.271 nan 8.290 nan 0.000 0.537 135 T N 1.696 116.248 114.554 -0.002 0.000 2.881 135 T HA 0.078 4.428 4.350 0.000 0.000 0.270 135 T C 2.700 177.399 174.700 -0.002 0.000 1.068 135 T CA 1.220 63.317 62.100 -0.004 0.000 1.131 135 T CB -0.204 68.658 68.868 -0.009 0.000 0.871 135 T HN 0.363 nan 8.240 nan 0.000 0.479 136 A N 1.499 124.318 122.820 -0.001 0.000 1.969 136 A HA -0.099 4.221 4.320 0.000 0.000 0.218 136 A C 2.236 179.823 177.584 0.004 0.000 1.169 136 A CA 1.076 53.113 52.037 0.001 0.000 0.635 136 A CB -0.391 18.610 19.000 0.001 0.000 0.810 136 A HN 0.532 nan 8.150 nan 0.000 0.445 137 Q N -0.624 119.179 119.800 0.004 0.000 2.398 137 Q HA 0.037 4.377 4.340 0.000 0.000 0.204 137 Q C 2.100 178.105 176.000 0.009 0.000 0.932 137 Q CA 0.835 56.642 55.803 0.006 0.000 0.916 137 Q CB 0.124 28.865 28.738 0.004 0.000 1.024 137 Q HN 0.616 nan 8.270 nan 0.000 0.504 138 S N 1.139 116.843 115.700 0.006 0.000 2.355 138 S HA -0.122 4.348 4.470 0.000 0.000 0.222 138 S C 2.128 176.734 174.600 0.009 0.000 1.031 138 S CA 1.519 59.722 58.200 0.006 0.000 0.993 138 S CB -0.255 62.946 63.200 0.002 0.000 0.859 138 S HN 0.440 nan 8.310 nan 0.000 0.453 139 V N -0.531 119.389 119.914 0.009 0.000 3.305 139 V HA 0.358 4.478 4.120 0.000 0.000 0.269 139 V C 1.354 177.462 176.094 0.023 0.000 1.157 139 V CA 0.786 63.093 62.300 0.012 0.000 1.157 139 V CB -1.354 30.475 31.823 0.009 0.000 0.772 139 V HN 0.586 nan 8.190 nan 0.000 0.498 140 G N -1.568 107.249 108.800 0.029 0.000 2.131 140 G HA2 -0.214 3.746 3.960 0.000 0.000 0.223 140 G HA3 -0.214 3.746 3.960 0.000 0.000 0.223 140 G C 0.109 175.042 174.900 0.056 0.000 0.990 140 G CA -0.012 45.118 45.100 0.049 0.000 0.671 140 G HN 0.689 nan 8.290 nan 0.000 0.521 141 C N -0.345 118.974 119.300 0.032 0.000 2.560 141 C HA 1.087 5.547 4.460 0.000 0.000 0.359 141 C C 0.805 175.799 174.990 0.007 0.000 2.885 141 C CA 0.155 59.186 59.018 0.022 0.000 1.861 141 C CB 1.105 28.856 27.740 0.018 0.000 2.588 141 C HN 1.053 nan 8.230 nan 0.000 0.397 142 R N -1.106 119.394 120.500 0.000 0.000 2.944 142 R HA 0.624 4.964 4.340 0.000 0.000 0.270 142 R C -1.939 174.358 176.300 -0.004 0.000 0.989 142 R CA -0.594 55.504 56.100 -0.004 0.000 0.853 142 R CB 0.703 30.995 30.300 -0.013 0.000 1.430 142 R HN 0.417 nan 8.270 nan 0.000 0.450 143 V N 0.418 120.330 119.914 -0.005 0.000 2.612 143 V HA 0.487 4.607 4.120 0.000 0.000 0.301 143 V C -1.055 175.035 176.094 -0.007 0.000 1.046 143 V CA 0.106 62.403 62.300 -0.004 0.000 0.946 143 V CB 1.619 33.441 31.823 -0.002 0.000 1.003 143 V HN 0.813 nan 8.190 nan 0.000 0.459 144 D N 0.000 120.397 120.400 -0.005 0.000 6.856 144 D HA 0.000 4.640 4.640 0.000 0.000 0.175 144 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 144 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 144 D HN 0.000 nan 8.370 nan 0.000 0.683