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 3bj7_1_D DATA FIRST_RESID 3 DATA SEQUENCE KFKIRPATAS DCSDILRLIK ELAKYEYMED QVILTEKDLQ EDGFGEHPFY DATA SEQUENCE HCLVAEVPKE HWTPEGHSIV GFAMYYFTYD PWIGKLLYLE DFFVMSDYRG DATA SEQUENCE FGIGSEILKN LSQVAMKCRC SSMHFLVAEW NEPSINFYKR RGASDLXXXX DATA SEQUENCE GWRLFKIDKE YLLKM 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.669 176.600 0.115 0.000 0.988 3 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 3 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 4 F N -0.527 119.437 119.950 0.024 0.000 2.773 4 F HA 0.659 5.184 4.527 -0.004 0.000 0.314 4 F C -1.602 174.230 175.800 0.053 0.000 1.160 4 F CA -0.944 57.085 58.000 0.048 0.000 0.920 4 F CB 1.417 40.448 39.000 0.051 0.000 1.323 4 F HN 0.278 nan 8.300 nan 0.000 0.457 5 K N 2.161 122.728 120.400 0.278 0.000 2.471 5 K HA 0.609 4.926 4.320 -0.004 0.000 0.252 5 K C -1.874 174.879 176.600 0.254 0.000 0.938 5 K CA -0.680 55.710 56.287 0.172 0.000 0.796 5 K CB 1.592 34.156 32.500 0.106 0.000 1.161 5 K HN 0.675 nan 8.250 nan 0.000 0.425 6 I N 5.240 125.953 120.570 0.238 0.000 2.385 6 I HA 0.439 4.606 4.170 -0.004 0.000 0.294 6 I C 0.172 176.377 176.117 0.146 0.000 0.988 6 I CA -0.304 61.121 61.300 0.210 0.000 1.265 6 I CB 0.988 39.116 38.000 0.214 0.000 1.388 6 I HN 0.788 nan 8.210 nan 0.000 0.480 7 R N 4.899 125.483 120.500 0.141 0.000 2.716 7 R HA 0.666 5.003 4.340 -0.004 0.000 0.271 7 R C -3.268 173.116 176.300 0.141 0.000 1.028 7 R CA -1.708 54.466 56.100 0.123 0.000 0.883 7 R CB 1.024 31.390 30.300 0.110 0.000 1.250 7 R HN 0.131 nan 8.270 nan 0.000 0.465 8 P HA 0.116 nan 4.420 nan 0.000 0.271 8 P C -0.652 176.761 177.300 0.188 0.000 1.218 8 P CA -0.056 63.142 63.100 0.163 0.000 0.780 8 P CB 0.913 32.695 31.700 0.138 0.000 0.901 9 A N 2.298 125.264 122.820 0.242 0.000 2.366 9 A HA 0.538 4.856 4.320 -0.004 0.000 0.249 9 A C 0.509 178.315 177.584 0.371 0.000 1.084 9 A CA 0.281 52.494 52.037 0.293 0.000 0.794 9 A CB -0.323 18.916 19.000 0.397 0.000 1.034 9 A HN 0.610 nan 8.150 nan 0.000 0.491 10 T N -2.819 111.847 114.554 0.185 0.000 2.926 10 T HA 0.611 4.959 4.350 -0.004 0.000 0.289 10 T C 1.042 175.341 174.700 -0.669 0.000 1.054 10 T CA -0.010 62.080 62.100 -0.016 0.000 1.015 10 T CB 1.361 70.206 68.868 -0.039 0.000 1.167 10 T HN 1.416 nan 8.240 nan 0.000 0.526 11 A N 1.103 123.277 122.820 -1.077 0.000 1.948 11 A HA -0.023 4.295 4.320 -0.004 0.000 0.220 11 A C 2.355 179.602 177.584 -0.563 0.000 1.177 11 A CA 2.142 53.437 52.037 -1.237 0.000 0.636 11 A CB -1.449 17.160 19.000 -0.651 0.000 0.815 11 A HN 0.838 nan 8.150 nan 0.000 0.449 12 S N -0.064 115.437 115.700 -0.330 0.000 2.555 12 S HA -0.046 4.421 4.470 -0.004 0.000 0.230 12 S C 0.874 175.379 174.600 -0.159 0.000 0.978 12 S CA 0.728 58.815 58.200 -0.190 0.000 0.934 12 S CB -0.207 62.922 63.200 -0.120 0.000 0.766 12 S HN 0.565 nan 8.310 nan 0.000 0.533 13 D N 0.545 120.843 120.400 -0.169 0.000 2.349 13 D HA 0.095 4.732 4.640 -0.004 0.000 0.215 13 D C 1.522 177.762 176.300 -0.101 0.000 1.016 13 D CA 0.168 54.106 54.000 -0.104 0.000 0.870 13 D CB -0.116 40.672 40.800 -0.020 0.000 0.917 13 D HN 0.342 nan 8.370 nan 0.000 0.524 14 C N 0.552 119.786 119.300 -0.111 0.000 2.413 14 C HA -0.123 4.335 4.460 -0.004 0.000 0.277 14 C C 2.925 177.851 174.990 -0.106 0.000 1.265 14 C CA 0.782 59.764 59.018 -0.060 0.000 1.752 14 C CB -0.805 26.916 27.740 -0.031 0.000 1.998 14 C HN 0.305 nan 8.230 nan 0.000 0.489 15 S N 0.497 116.121 115.700 -0.126 0.000 2.356 15 S HA -0.181 4.287 4.470 -0.004 0.000 0.223 15 S C 1.542 176.007 174.600 -0.225 0.000 1.032 15 S CA 1.463 59.574 58.200 -0.148 0.000 1.005 15 S CB -0.395 62.727 63.200 -0.130 0.000 0.867 15 S HN 0.630 nan 8.310 nan 0.000 0.449 16 D N 1.191 121.438 120.400 -0.255 0.000 2.117 16 D HA -0.029 4.608 4.640 -0.004 0.000 0.197 16 D C 1.915 178.010 176.300 -0.341 0.000 0.987 16 D CA 0.883 54.684 54.000 -0.331 0.000 0.829 16 D CB -0.218 40.411 40.800 -0.284 0.000 0.961 16 D HN 0.347 nan 8.370 nan 0.000 0.460 17 I N 0.648 121.035 120.570 -0.305 0.000 2.179 17 I HA -0.259 3.909 4.170 -0.004 0.000 0.242 17 I C 2.501 178.326 176.117 -0.486 0.000 1.088 17 I CA 0.522 61.543 61.300 -0.465 0.000 1.357 17 I CB -0.172 37.684 38.000 -0.240 0.000 1.051 17 I HN 0.003 nan 8.210 nan 0.000 0.409 18 L N 1.168 122.215 121.223 -0.294 0.000 2.042 18 L HA -0.224 4.113 4.340 -0.004 0.000 0.210 18 L C 2.687 179.406 176.870 -0.252 0.000 1.076 18 L CA 1.790 56.489 54.840 -0.236 0.000 0.749 18 L CB -0.656 41.310 42.059 -0.154 0.000 0.893 18 L HN 0.116 nan 8.230 nan 0.000 0.432 19 R N -0.704 119.638 120.500 -0.264 0.000 2.081 19 R HA -0.160 4.178 4.340 -0.004 0.000 0.235 19 R C 2.217 178.363 176.300 -0.256 0.000 1.131 19 R CA 1.888 57.846 56.100 -0.236 0.000 0.960 19 R CB -0.360 29.775 30.300 -0.274 0.000 0.856 19 R HN 0.466 nan 8.270 nan 0.000 0.436 20 L N 0.281 121.291 121.223 -0.355 0.000 2.156 20 L HA -0.091 4.247 4.340 -0.004 0.000 0.208 20 L C 2.395 179.043 176.870 -0.371 0.000 1.095 20 L CA 0.771 55.408 54.840 -0.337 0.000 0.770 20 L CB -0.234 41.592 42.059 -0.389 0.000 0.914 20 L HN 0.247 nan 8.230 nan 0.000 0.439 21 I N -0.018 120.309 120.570 -0.404 0.000 2.226 21 I HA -0.304 3.863 4.170 -0.004 0.000 0.245 21 I C 2.467 178.485 176.117 -0.164 0.000 1.100 21 I CA 1.476 62.682 61.300 -0.156 0.000 1.374 21 I CB -0.206 37.710 38.000 -0.140 0.000 1.057 21 I HN 0.226 nan 8.210 nan 0.000 0.413 22 K N 0.405 120.693 120.400 -0.187 0.000 2.097 22 K HA -0.172 4.145 4.320 -0.004 0.000 0.205 22 K C 2.034 178.519 176.600 -0.191 0.000 1.050 22 K CA 1.163 57.362 56.287 -0.145 0.000 0.938 22 K CB -0.118 32.314 32.500 -0.113 0.000 0.718 22 K HN 0.294 nan 8.250 nan 0.000 0.442 23 E N 0.688 120.714 120.200 -0.291 0.000 2.110 23 E HA -0.194 4.154 4.350 -0.004 0.000 0.193 23 E C 1.926 178.155 176.600 -0.618 0.000 0.988 23 E CA 0.760 56.935 56.400 -0.374 0.000 0.804 23 E CB 0.045 29.523 29.700 -0.371 0.000 0.745 23 E HN 0.095 nan 8.360 nan 0.000 0.458 24 L N 0.455 121.168 121.223 -0.851 0.000 2.109 24 L HA -0.017 4.321 4.340 -0.004 0.000 0.207 24 L C 2.108 178.883 176.870 -0.159 0.000 1.086 24 L CA 1.911 56.356 54.840 -0.659 0.000 0.760 24 L CB -0.565 41.236 42.059 -0.430 0.000 0.910 24 L HN 0.003 nan 8.230 nan 0.000 0.437 25 A N -0.257 122.491 122.820 -0.120 0.000 1.902 25 A HA -0.268 4.049 4.320 -0.004 0.000 0.217 25 A C 2.461 180.041 177.584 -0.008 0.000 1.181 25 A CA 2.005 54.031 52.037 -0.019 0.000 0.623 25 A CB -0.650 18.336 19.000 -0.023 0.000 0.818 25 A HN 0.532 nan 8.150 nan 0.000 0.443 26 K N -1.663 118.710 120.400 -0.046 0.000 2.026 26 K HA -0.221 4.096 4.320 -0.004 0.000 0.208 26 K C 1.933 178.487 176.600 -0.077 0.000 1.048 26 K CA 1.814 58.081 56.287 -0.033 0.000 0.929 26 K CB -0.427 32.058 32.500 -0.026 0.000 0.713 26 K HN 0.507 nan 8.250 nan 0.000 0.439 27 Y N 1.640 121.837 120.300 -0.172 0.000 2.315 27 Y HA -0.151 4.398 4.550 -0.002 0.000 0.288 27 Y C 0.863 176.584 175.900 -0.298 0.000 1.154 27 Y CA 1.738 59.736 58.100 -0.170 0.000 1.229 27 Y CB 0.177 38.650 38.460 0.022 0.000 0.980 27 Y HN 0.195 nan 8.280 nan 0.000 0.540 28 E N -0.900 119.315 120.200 0.024 0.000 2.444 28 E HA 0.009 4.357 4.350 -0.004 0.000 0.191 28 E C -0.914 175.701 176.600 0.025 0.000 1.041 28 E CA -0.014 56.459 56.400 0.121 0.000 0.883 28 E CB -0.010 29.870 29.700 0.300 0.000 1.024 28 E HN 0.493 nan 8.360 nan 0.000 0.470 29 Y N -0.637 119.712 120.300 0.081 0.000 3.057 29 Y HA -0.242 4.305 4.550 -0.005 0.000 0.192 29 Y C 0.488 176.410 175.900 0.035 0.000 1.448 29 Y CA 0.434 58.541 58.100 0.012 0.000 1.065 29 Y CB -1.897 36.526 38.460 -0.062 0.000 1.369 29 Y HN 0.175 nan 8.280 nan 0.000 0.460 30 M N -1.232 118.441 119.600 0.121 0.000 4.311 30 M HA 0.139 4.616 4.480 -0.004 0.000 0.565 30 M C 1.248 177.579 176.300 0.052 0.000 1.923 30 M CA 0.238 55.594 55.300 0.094 0.000 0.604 30 M CB 0.312 32.977 32.600 0.108 0.000 1.527 30 M HN 0.300 nan 8.290 nan 0.000 0.607 31 E N 1.188 121.409 120.200 0.036 0.000 2.130 31 E HA -0.255 4.093 4.350 -0.004 0.000 0.196 31 E C 0.979 177.583 176.600 0.007 0.000 0.998 31 E CA 2.142 58.547 56.400 0.008 0.000 0.806 31 E CB 0.119 29.819 29.700 0.001 0.000 0.738 31 E HN 0.673 nan 8.360 nan 0.000 0.459 32 D N -0.314 120.097 120.400 0.018 0.000 2.378 32 D HA -0.172 4.465 4.640 -0.004 0.000 0.222 32 D C 1.331 177.638 176.300 0.012 0.000 0.980 32 D CA 0.409 54.417 54.000 0.012 0.000 0.907 32 D CB -0.077 40.733 40.800 0.016 0.000 0.899 32 D HN 0.262 nan 8.370 nan 0.000 0.527 33 Q N 0.480 120.291 119.800 0.018 0.000 2.389 33 Q HA 0.067 4.405 4.340 -0.004 0.000 0.204 33 Q C 0.652 176.657 176.000 0.007 0.000 0.944 33 Q CA 0.135 55.949 55.803 0.018 0.000 0.908 33 Q CB 0.498 29.256 28.738 0.033 0.000 1.002 33 Q HN 0.244 nan 8.270 nan 0.000 0.493 34 V N 3.794 123.707 119.914 -0.002 0.000 2.397 34 V HA 0.012 4.129 4.120 -0.004 0.000 0.262 34 V C 1.381 177.463 176.094 -0.020 0.000 1.047 34 V CA 0.276 62.566 62.300 -0.015 0.000 1.003 34 V CB -0.328 31.476 31.823 -0.031 0.000 1.037 34 V HN 0.261 nan 8.190 nan 0.000 0.480 35 I N 2.003 122.561 120.570 -0.020 0.000 4.018 35 I HA 0.356 4.523 4.170 -0.004 0.000 0.337 35 I C 0.570 176.669 176.117 -0.029 0.000 1.327 35 I CA -0.067 61.220 61.300 -0.022 0.000 1.100 35 I CB 0.382 38.372 38.000 -0.017 0.000 1.025 35 I HN 0.394 nan 8.210 nan 0.000 0.396 36 L N 2.884 124.085 121.223 -0.037 0.000 2.461 36 L HA 0.329 4.666 4.340 -0.004 0.000 0.272 36 L C 0.746 177.591 176.870 -0.042 0.000 1.197 36 L CA 0.798 55.612 54.840 -0.043 0.000 0.836 36 L CB 1.018 43.042 42.059 -0.057 0.000 1.105 36 L HN 0.496 nan 8.230 nan 0.000 0.477 37 T N -0.655 113.879 114.554 -0.034 0.000 2.949 37 T HA 0.303 4.650 4.350 -0.004 0.000 0.287 37 T C 0.715 175.401 174.700 -0.025 0.000 1.034 37 T CA -0.435 61.647 62.100 -0.030 0.000 1.018 37 T CB 1.072 69.928 68.868 -0.021 0.000 1.135 37 T HN 0.695 nan 8.240 nan 0.000 0.532 38 E N 0.026 120.210 120.200 -0.027 0.000 2.153 38 E HA -0.150 4.197 4.350 -0.004 0.000 0.194 38 E C 1.532 178.137 176.600 0.009 0.000 0.988 38 E CA 0.792 57.180 56.400 -0.021 0.000 0.811 38 E CB 0.056 29.735 29.700 -0.035 0.000 0.746 38 E HN 0.414 nan 8.360 nan 0.000 0.466 39 K N 0.887 121.292 120.400 0.008 0.000 2.103 39 K HA -0.101 4.216 4.320 -0.004 0.000 0.204 39 K C 1.688 178.316 176.600 0.046 0.000 1.052 39 K CA 0.982 57.283 56.287 0.023 0.000 0.945 39 K CB -0.242 32.265 32.500 0.011 0.000 0.722 39 K HN 0.238 nan 8.250 nan 0.000 0.443 40 D N 1.222 121.642 120.400 0.033 0.000 2.097 40 D HA -0.123 4.515 4.640 -0.004 0.000 0.195 40 D C 2.139 178.506 176.300 0.111 0.000 0.989 40 D CA 0.845 54.870 54.000 0.041 0.000 0.827 40 D CB -0.190 40.611 40.800 0.001 0.000 0.966 40 D HN 0.094 nan 8.370 nan 0.000 0.456 41 L N 0.724 122.017 121.223 0.117 0.000 2.079 41 L HA -0.237 4.101 4.340 -0.004 0.000 0.210 41 L C 2.604 179.711 176.870 0.395 0.000 1.081 41 L CA 1.260 56.248 54.840 0.246 0.000 0.752 41 L CB -0.390 41.758 42.059 0.148 0.000 0.896 41 L HN 0.057 nan 8.230 nan 0.000 0.433 42 Q N -0.265 119.688 119.800 0.255 0.000 2.046 42 Q HA -0.201 4.136 4.340 -0.004 0.000 0.200 42 Q C 2.097 178.268 176.000 0.284 0.000 0.975 42 Q CA 1.481 57.449 55.803 0.274 0.000 0.836 42 Q CB -0.096 28.703 28.738 0.101 0.000 0.896 42 Q HN 0.560 nan 8.270 nan 0.000 0.428 43 E N 0.722 121.035 120.200 0.187 0.000 2.106 43 E HA -0.154 4.193 4.350 -0.004 0.000 0.192 43 E C 1.262 177.971 176.600 0.183 0.000 0.984 43 E CA 1.042 57.534 56.400 0.154 0.000 0.806 43 E CB 0.086 29.846 29.700 0.099 0.000 0.750 43 E HN 0.336 nan 8.360 nan 0.000 0.458 44 D N -0.598 119.936 120.400 0.223 0.000 2.333 44 D HA -0.008 4.629 4.640 -0.004 0.000 0.208 44 D C 1.635 178.001 176.300 0.110 0.000 0.984 44 D CA 0.749 54.923 54.000 0.290 0.000 0.873 44 D CB 0.332 41.309 40.800 0.293 0.000 0.935 44 D HN 0.248 nan 8.370 nan 0.000 0.521 45 G N -1.052 107.721 108.800 -0.045 0.000 2.944 45 G HA2 0.071 4.029 3.960 -0.004 0.000 0.220 45 G HA3 0.071 4.029 3.960 -0.004 0.000 0.220 45 G C 0.423 174.666 174.900 -1.097 0.000 1.100 45 G CA -0.209 44.349 45.100 -0.902 0.000 0.780 45 G HN 0.084 nan 8.290 nan 0.000 0.539 46 F N 1.115 121.009 119.950 -0.093 0.000 2.810 46 F HA 0.465 4.989 4.527 -0.005 0.000 0.353 46 F C 1.178 176.967 175.800 -0.017 0.000 1.227 46 F CA -0.995 56.974 58.000 -0.052 0.000 1.210 46 F CB 0.968 39.957 39.000 -0.019 0.000 1.039 46 F HN 0.123 nan 8.300 nan 0.000 0.509 47 G N -0.379 108.449 108.800 0.046 0.000 2.671 47 G HA2 0.242 4.199 3.960 -0.004 0.000 0.275 47 G HA3 0.242 4.199 3.960 -0.004 0.000 0.275 47 G C 0.777 175.691 174.900 0.023 0.000 1.368 47 G CA -0.233 44.906 45.100 0.065 0.000 1.044 47 G HN 0.008 nan 8.290 nan 0.000 0.543 48 E N -0.030 120.211 120.200 0.069 0.000 2.058 48 E HA -0.098 4.249 4.350 -0.004 0.000 0.194 48 E C 0.108 176.677 176.600 -0.052 0.000 0.997 48 E CA 1.195 57.630 56.400 0.059 0.000 0.801 48 E CB -0.114 29.708 29.700 0.203 0.000 0.746 48 E HN 0.434 nan 8.360 nan 0.000 0.450 49 H N -0.057 118.930 119.070 -0.138 0.000 2.736 49 H HA 0.316 4.869 4.556 -0.005 0.000 0.271 49 H C -2.295 172.802 175.328 -0.386 0.000 1.184 49 H CA -2.267 53.639 56.048 -0.238 0.000 1.378 49 H CB 0.652 30.253 29.762 -0.269 0.000 1.428 49 H HN -0.035 nan 8.280 nan 0.000 0.500 50 P HA 0.028 nan 4.420 nan 0.000 0.271 50 P C 0.116 177.108 177.300 -0.513 0.000 1.218 50 P CA -0.121 62.719 63.100 -0.432 0.000 0.780 50 P CB 0.771 32.095 31.700 -0.627 0.000 0.901 51 F N 0.862 120.652 119.950 -0.266 0.000 2.743 51 F HA 0.138 4.662 4.527 -0.004 0.000 0.297 51 F C 0.835 176.564 175.800 -0.119 0.000 1.131 51 F CA 0.472 58.386 58.000 -0.143 0.000 1.426 51 F CB -0.080 38.893 39.000 -0.044 0.000 1.116 51 F HN 0.328 nan 8.300 nan 0.000 0.583 52 Y N -3.165 117.003 120.300 -0.220 0.000 2.670 52 Y HA 0.637 5.185 4.550 -0.004 0.000 0.334 52 Y C -1.259 174.220 175.900 -0.701 0.000 1.185 52 Y CA -1.895 56.041 58.100 -0.273 0.000 1.053 52 Y CB 0.887 39.331 38.460 -0.028 0.000 1.298 52 Y HN -0.218 nan 8.280 nan 0.000 0.459 53 H N 0.211 119.074 119.070 -0.344 0.000 2.851 53 H HA 0.705 5.258 4.556 -0.005 0.000 0.372 53 H C -1.355 173.775 175.328 -0.330 0.000 1.158 53 H CA -0.874 54.824 56.048 -0.582 0.000 1.159 53 H CB 2.174 31.333 29.762 -1.004 0.000 1.757 53 H HN 0.951 nan 8.280 nan 0.000 0.546 54 C N 2.757 122.103 119.300 0.077 0.000 2.712 54 C HA 0.553 5.010 4.460 -0.004 0.000 0.308 54 C C -0.197 174.950 174.990 0.262 0.000 1.201 54 C CA -0.658 58.511 59.018 0.252 0.000 1.554 54 C CB 1.511 29.508 27.740 0.428 0.000 2.117 54 C HN 0.559 nan 8.230 nan 0.000 0.480 55 L N 3.120 124.512 121.223 0.280 0.000 2.346 55 L HA 0.874 5.211 4.340 -0.004 0.000 0.274 55 L C -0.342 176.681 176.870 0.255 0.000 1.007 55 L CA -0.432 54.551 54.840 0.238 0.000 0.818 55 L CB 1.714 43.889 42.059 0.193 0.000 1.284 55 L HN 0.602 nan 8.230 nan 0.000 0.424 56 V N -0.307 119.736 119.914 0.216 0.000 2.962 56 V HA 0.922 5.040 4.120 -0.004 0.000 0.313 56 V C -0.440 175.746 176.094 0.154 0.000 1.099 56 V CA -0.829 61.593 62.300 0.203 0.000 0.971 56 V CB 1.806 33.725 31.823 0.160 0.000 1.028 56 V HN 0.782 nan 8.190 nan 0.000 0.430 57 A N 2.093 124.984 122.820 0.118 0.000 2.258 57 A HA 0.739 5.056 4.320 -0.004 0.000 0.316 57 A C -0.248 177.371 177.584 0.059 0.000 1.279 57 A CA -0.440 51.654 52.037 0.097 0.000 0.876 57 A CB 0.617 19.615 19.000 -0.003 0.000 1.170 57 A HN 1.056 nan 8.150 nan 0.000 0.520 58 E N 2.453 122.720 120.200 0.111 0.000 2.171 58 E HA 0.564 4.912 4.350 -0.004 0.000 0.271 58 E C -0.655 176.044 176.600 0.164 0.000 0.916 58 E CA -0.659 55.793 56.400 0.086 0.000 0.774 58 E CB 1.563 31.316 29.700 0.088 0.000 1.128 58 E HN 0.635 nan 8.360 nan 0.000 0.403 59 V N 1.226 121.242 119.914 0.171 0.000 2.994 59 V HA 0.673 4.790 4.120 -0.004 0.000 0.318 59 V C -2.566 173.764 176.094 0.393 0.000 1.085 59 V CA -2.508 59.957 62.300 0.275 0.000 0.998 59 V CB 1.026 33.017 31.823 0.281 0.000 1.063 59 V HN 0.636 nan 8.190 nan 0.000 0.447 60 P HA 0.216 nan 4.420 nan 0.000 0.270 60 P C 0.352 177.747 177.300 0.158 0.000 1.223 60 P CA -0.249 63.002 63.100 0.252 0.000 0.785 60 P CB 0.568 32.382 31.700 0.189 0.000 0.923 61 K N 2.111 122.379 120.400 -0.221 0.000 2.059 61 K HA -0.256 4.061 4.320 -0.004 0.000 0.212 61 K C 1.384 177.640 176.600 -0.573 0.000 1.050 61 K CA 2.035 57.743 56.287 -0.964 0.000 0.927 61 K CB -0.714 31.328 32.500 -0.764 0.000 0.714 61 K HN 0.357 nan 8.250 nan 0.000 0.447 62 E N -0.658 119.359 120.200 -0.305 0.000 2.331 62 E HA -0.147 4.200 4.350 -0.004 0.000 0.199 62 E C 0.809 177.155 176.600 -0.422 0.000 1.008 62 E CA 1.167 57.360 56.400 -0.345 0.000 0.843 62 E CB -0.061 29.418 29.700 -0.369 0.000 0.761 62 E HN 0.450 nan 8.360 nan 0.000 0.507 63 H N -1.837 117.289 119.070 0.094 0.000 2.512 63 H HA 0.081 4.634 4.556 -0.005 0.000 0.276 63 H C -0.334 175.257 175.328 0.438 0.000 1.126 63 H CA -0.543 55.646 56.048 0.236 0.000 1.060 63 H CB -0.133 29.772 29.762 0.239 0.000 1.646 63 H HN 0.065 nan 8.280 nan 0.000 0.571 64 W N 3.008 124.410 121.300 0.170 0.000 2.123 64 W HA 0.028 4.685 4.660 -0.005 0.000 0.351 64 W C 1.319 177.949 176.519 0.185 0.000 1.292 64 W CA -0.353 57.074 57.345 0.136 0.000 1.263 64 W CB 0.227 29.724 29.460 0.061 0.000 1.165 64 W HN 0.048 nan 8.180 nan 0.000 0.590 65 T N -0.218 114.545 114.554 0.348 0.000 2.802 65 T HA 0.109 4.456 4.350 -0.004 0.000 0.305 65 T C -1.642 173.177 174.700 0.199 0.000 1.053 65 T CA -1.041 61.238 62.100 0.298 0.000 1.058 65 T CB 0.971 69.970 68.868 0.218 0.000 0.988 65 T HN 0.125 nan 8.240 nan 0.000 0.539 66 P HA -0.050 nan 4.420 nan 0.000 0.218 66 P C 0.911 178.234 177.300 0.037 0.000 1.148 66 P CA 0.948 64.104 63.100 0.094 0.000 0.822 66 P CB -0.020 31.730 31.700 0.083 0.000 0.784 67 E N -1.357 118.839 120.200 -0.007 0.000 2.511 67 E HA 0.206 4.553 4.350 -0.004 0.000 0.196 67 E C 1.261 177.645 176.600 -0.361 0.000 1.066 67 E CA 0.661 56.974 56.400 -0.145 0.000 0.871 67 E CB -1.022 28.607 29.700 -0.118 0.000 0.863 67 E HN 0.160 nan 8.360 nan 0.000 0.520 68 G N 1.195 109.896 108.800 -0.166 0.000 2.160 68 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.244 68 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.244 68 G C -0.392 174.322 174.900 -0.311 0.000 1.022 68 G CA -0.215 44.847 45.100 -0.063 0.000 0.741 68 G HN 0.310 nan 8.290 nan 0.000 0.508 69 H N -0.029 118.949 119.070 -0.153 0.000 2.472 69 H HA 0.569 5.122 4.556 -0.005 0.000 0.338 69 H C 1.426 176.325 175.328 -0.714 0.000 1.133 69 H CA -0.104 55.687 56.048 -0.429 0.000 1.216 69 H CB 1.886 31.503 29.762 -0.241 0.000 1.497 69 H HN 0.294 nan 8.280 nan 0.000 0.500 70 S N 1.881 117.057 115.700 -0.874 0.000 2.503 70 S HA 0.081 4.548 4.470 -0.004 0.000 0.217 70 S C 0.759 175.168 174.600 -0.319 0.000 0.999 70 S CA -0.023 57.673 58.200 -0.840 0.000 0.914 70 S CB 0.287 63.030 63.200 -0.763 0.000 0.782 70 S HN 0.309 nan 8.310 nan 0.000 0.520 71 I N 3.616 124.029 120.570 -0.261 0.000 2.315 71 I HA 0.267 4.435 4.170 -0.004 0.000 0.291 71 I C 0.862 176.865 176.117 -0.190 0.000 1.006 71 I CA -0.617 60.580 61.300 -0.172 0.000 1.265 71 I CB 1.269 39.183 38.000 -0.144 0.000 1.387 71 I HN 0.225 nan 8.210 nan 0.000 0.475 72 V N 2.921 122.702 119.914 -0.221 0.000 3.477 72 V HA 0.729 4.846 4.120 -0.004 0.000 0.297 72 V C 0.455 176.464 176.094 -0.142 0.000 1.433 72 V CA 0.138 62.251 62.300 -0.311 0.000 1.052 72 V CB 0.363 31.688 31.823 -0.831 0.000 0.895 72 V HN 0.790 nan 8.190 nan 0.000 0.438 73 G N 0.607 109.400 108.800 -0.010 0.000 2.632 73 G HA2 0.644 4.601 3.960 -0.004 0.000 0.292 73 G HA3 0.644 4.601 3.960 -0.004 0.000 0.292 73 G C -1.600 173.485 174.900 0.308 0.000 1.465 73 G CA -0.130 45.033 45.100 0.105 0.000 0.824 73 G HN 1.009 nan 8.290 nan 0.000 0.509 74 F N -0.996 119.021 119.950 0.112 0.000 2.773 74 F HA 0.930 5.454 4.527 -0.005 0.000 0.314 74 F C -0.965 174.983 175.800 0.246 0.000 1.160 74 F CA -1.509 56.582 58.000 0.152 0.000 0.920 74 F CB 1.277 40.346 39.000 0.116 0.000 1.323 74 F HN 1.349 nan 8.300 nan 0.000 0.457 75 A N 2.966 125.701 122.820 -0.141 0.000 2.455 75 A HA 0.769 5.086 4.320 -0.004 0.000 0.300 75 A C -1.680 175.858 177.584 -0.077 0.000 1.040 75 A CA -0.620 51.233 52.037 -0.306 0.000 0.697 75 A CB 1.764 20.623 19.000 -0.235 0.000 1.265 75 A HN 1.173 nan 8.150 nan 0.000 0.407 76 M N 3.150 122.677 119.600 -0.122 0.000 2.321 76 M HA 0.748 5.226 4.480 -0.004 0.000 0.315 76 M C -1.684 174.650 176.300 0.057 0.000 1.052 76 M CA -0.620 54.728 55.300 0.080 0.000 0.936 76 M CB 1.528 34.220 32.600 0.153 0.000 1.639 76 M HN 0.952 nan 8.290 nan 0.000 0.433 77 Y N 3.081 123.387 120.300 0.011 0.000 2.655 77 Y HA 0.829 5.377 4.550 -0.005 0.000 0.336 77 Y C -2.146 173.712 175.900 -0.070 0.000 1.154 77 Y CA -1.285 56.699 58.100 -0.193 0.000 1.055 77 Y CB 0.953 39.243 38.460 -0.285 0.000 1.295 77 Y HN 0.746 nan 8.280 nan 0.000 0.465 78 Y N -1.468 118.906 120.300 0.123 0.000 2.689 78 Y HA 0.764 5.311 4.550 -0.005 0.000 0.333 78 Y C -2.079 173.760 175.900 -0.102 0.000 1.208 78 Y CA -2.368 55.715 58.100 -0.028 0.000 1.055 78 Y CB 1.026 39.519 38.460 0.055 0.000 1.304 78 Y HN 0.510 nan 8.280 nan 0.000 0.455 79 F N 1.191 121.441 119.950 0.500 0.000 2.399 79 F HA 0.726 5.251 4.527 -0.004 0.000 0.334 79 F C 0.622 176.617 175.800 0.326 0.000 1.097 79 F CA -0.263 57.938 58.000 0.334 0.000 1.076 79 F CB 2.060 41.203 39.000 0.239 0.000 1.162 79 F HN 0.715 nan 8.300 nan 0.000 0.495 80 T N -1.180 113.623 114.554 0.416 0.000 2.858 80 T HA 0.614 4.962 4.350 -0.004 0.000 0.285 80 T C -1.871 172.998 174.700 0.281 0.000 1.052 80 T CA -0.863 61.415 62.100 0.295 0.000 1.009 80 T CB 1.835 70.820 68.868 0.195 0.000 1.241 80 T HN 0.449 nan 8.240 nan 0.000 0.542 81 Y N 0.258 120.586 120.300 0.046 0.000 2.421 81 Y HA 0.504 5.051 4.550 -0.004 0.000 0.339 81 Y C -1.364 174.512 175.900 -0.039 0.000 0.996 81 Y CA -1.009 57.098 58.100 0.012 0.000 1.046 81 Y CB 1.936 40.407 38.460 0.018 0.000 1.226 81 Y HN 0.845 nan 8.280 nan 0.000 0.445 82 D N 7.592 127.736 120.400 -0.428 0.000 2.414 82 D HA 0.278 4.915 4.640 -0.004 0.000 0.232 82 D C -2.032 174.046 176.300 -0.371 0.000 1.070 82 D CA -2.215 51.586 54.000 -0.332 0.000 0.839 82 D CB 2.424 43.065 40.800 -0.266 0.000 1.079 82 D HN 0.329 nan 8.370 nan 0.000 0.521 83 P HA -0.067 nan 4.420 nan 0.000 0.231 83 P C 0.683 178.154 177.300 0.284 0.000 1.158 83 P CA 0.597 63.756 63.100 0.099 0.000 0.763 83 P CB 0.151 31.945 31.700 0.155 0.000 0.805 84 W N 0.359 121.615 121.300 -0.073 0.000 2.808 84 W HA 0.292 4.950 4.660 -0.004 0.000 0.266 84 W C 2.184 178.659 176.519 -0.074 0.000 1.247 84 W CA 0.078 57.397 57.345 -0.044 0.000 1.440 84 W CB -0.601 28.845 29.460 -0.022 0.000 1.040 84 W HN -0.017 nan 8.180 nan 0.000 0.606 85 I N -3.609 117.002 120.570 0.068 0.000 4.592 85 I HA 0.640 4.807 4.170 -0.004 0.000 0.329 85 I C 0.935 176.961 176.117 -0.151 0.000 1.309 85 I CA 0.684 61.974 61.300 -0.017 0.000 1.243 85 I CB 0.363 38.369 38.000 0.010 0.000 1.241 85 I HN -0.032 nan 8.210 nan 0.000 0.434 86 G N 2.245 110.803 108.800 -0.402 0.000 2.342 86 G HA2 -0.090 3.868 3.960 -0.004 0.000 0.220 86 G HA3 -0.090 3.868 3.960 -0.004 0.000 0.220 86 G C -1.145 173.362 174.900 -0.655 0.000 1.243 86 G CA -0.657 44.079 45.100 -0.606 0.000 1.083 86 G HN 0.305 nan 8.290 nan 0.000 0.500 87 K N 0.019 120.300 120.400 -0.199 0.000 2.448 87 K HA 0.518 4.835 4.320 -0.004 0.000 0.278 87 K C -0.115 176.478 176.600 -0.013 0.000 1.009 87 K CA 0.375 56.691 56.287 0.048 0.000 0.995 87 K CB 0.478 33.051 32.500 0.122 0.000 0.917 87 K HN 0.436 nan 8.250 nan 0.000 0.481 88 L N 2.895 124.153 121.223 0.058 0.000 2.393 88 L HA 0.476 4.813 4.340 -0.004 0.000 0.260 88 L C -0.938 176.026 176.870 0.156 0.000 1.002 88 L CA -1.053 53.779 54.840 -0.014 0.000 0.818 88 L CB 1.754 43.685 42.059 -0.214 0.000 1.369 88 L HN 0.501 nan 8.230 nan 0.000 0.412 89 L N 1.797 123.061 121.223 0.069 0.000 2.272 89 L HA 0.443 4.780 4.340 -0.004 0.000 0.289 89 L C -1.447 175.390 176.870 -0.054 0.000 1.032 89 L CA -0.392 54.462 54.840 0.023 0.000 0.810 89 L CB 1.030 43.041 42.059 -0.080 0.000 1.205 89 L HN 0.524 nan 8.230 nan 0.000 0.422 90 Y N 5.783 125.962 120.300 -0.203 0.000 2.342 90 Y HA 0.407 4.955 4.550 -0.005 0.000 0.338 90 Y C -0.740 174.954 175.900 -0.343 0.000 0.965 90 Y CA -0.743 57.211 58.100 -0.243 0.000 1.159 90 Y CB 1.529 39.817 38.460 -0.286 0.000 1.157 90 Y HN 0.567 nan 8.280 nan 0.000 0.486 91 L N 6.138 127.017 121.223 -0.573 0.000 2.283 91 L HA 0.317 4.654 4.340 -0.004 0.000 0.287 91 L C 0.640 177.250 176.870 -0.433 0.000 1.073 91 L CA 0.352 54.939 54.840 -0.422 0.000 0.822 91 L CB 0.977 42.764 42.059 -0.454 0.000 1.186 91 L HN 0.810 nan 8.230 nan 0.000 0.436 92 E N 2.604 122.695 120.200 -0.182 0.000 2.045 92 E HA 0.076 4.423 4.350 -0.004 0.000 0.190 92 E C -0.441 176.177 176.600 0.029 0.000 0.968 92 E CA 1.021 57.450 56.400 0.049 0.000 0.813 92 E CB 0.322 30.132 29.700 0.183 0.000 0.780 92 E HN 0.738 nan 8.360 nan 0.000 0.455 93 D N -1.275 119.103 120.400 -0.037 0.000 2.619 93 D HA 0.359 4.996 4.640 -0.004 0.000 0.241 93 D C -1.701 174.463 176.300 -0.228 0.000 1.087 93 D CA -0.477 53.475 54.000 -0.081 0.000 0.851 93 D CB 1.304 42.095 40.800 -0.014 0.000 1.474 93 D HN -0.007 nan 8.370 nan 0.000 0.478 94 F N 3.586 123.318 119.950 -0.363 0.000 2.653 94 F HA 0.598 5.123 4.527 -0.003 0.000 0.327 94 F C -2.240 173.435 175.800 -0.208 0.000 1.195 94 F CA -1.328 56.443 58.000 -0.382 0.000 0.993 94 F CB 0.733 39.590 39.000 -0.237 0.000 1.259 94 F HN 0.240 nan 8.300 nan 0.000 0.478 95 F N 5.686 125.398 119.950 -0.397 0.000 2.650 95 F HA 0.733 5.257 4.527 -0.006 0.000 0.310 95 F C -2.128 173.525 175.800 -0.246 0.000 1.112 95 F CA -0.680 57.103 58.000 -0.362 0.000 0.986 95 F CB 1.654 40.612 39.000 -0.069 0.000 1.285 95 F HN 0.212 nan 8.300 nan 0.000 0.440 96 V N 6.306 125.548 119.914 -1.120 0.000 2.638 96 V HA 0.383 4.500 4.120 -0.004 0.000 0.306 96 V C -0.004 175.426 176.094 -1.107 0.000 1.052 96 V CA -0.874 60.952 62.300 -0.791 0.000 0.885 96 V CB 2.026 33.496 31.823 -0.589 0.000 0.999 96 V HN 0.815 nan 8.190 nan 0.000 0.424 97 M N 2.355 121.644 119.600 -0.519 0.000 2.251 97 M HA 0.045 4.522 4.480 -0.004 0.000 0.343 97 M C 1.723 177.960 176.300 -0.103 0.000 1.245 97 M CA 0.401 55.587 55.300 -0.189 0.000 1.061 97 M CB 0.462 33.156 32.600 0.156 0.000 1.723 97 M HN 0.839 nan 8.290 nan 0.000 0.449 98 S N 1.852 117.519 115.700 -0.055 0.000 2.393 98 S HA -0.229 4.238 4.470 -0.004 0.000 0.235 98 S C 1.059 175.646 174.600 -0.021 0.000 1.061 98 S CA 2.133 60.313 58.200 -0.035 0.000 1.129 98 S CB -0.328 62.902 63.200 0.050 0.000 1.011 98 S HN 0.757 nan 8.310 nan 0.000 0.436 99 D N -0.499 119.920 120.400 0.031 0.000 2.378 99 D HA -0.018 4.620 4.640 -0.004 0.000 0.222 99 D C 0.714 176.916 176.300 -0.163 0.000 0.980 99 D CA 0.762 54.709 54.000 -0.089 0.000 0.907 99 D CB -0.131 40.562 40.800 -0.178 0.000 0.899 99 D HN 0.584 nan 8.370 nan 0.000 0.527 100 Y N -0.366 119.988 120.300 0.089 0.000 2.531 100 Y HA 0.280 4.827 4.550 -0.004 0.000 0.249 100 Y C 0.779 176.722 175.900 0.072 0.000 1.168 100 Y CA -0.483 57.733 58.100 0.194 0.000 1.226 100 Y CB 0.387 38.871 38.460 0.039 0.000 1.177 100 Y HN -0.311 nan 8.280 nan 0.000 0.527 101 R N -0.164 120.286 120.500 -0.083 0.000 2.615 101 R HA 0.402 4.740 4.340 -0.004 0.000 0.270 101 R C 1.177 177.125 176.300 -0.586 0.000 1.081 101 R CA 0.624 56.536 56.100 -0.314 0.000 1.154 101 R CB 0.307 30.399 30.300 -0.347 0.000 1.063 101 R HN 0.397 nan 8.270 nan 0.000 0.519 102 G N 0.847 109.348 108.800 -0.498 0.000 2.148 102 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.254 102 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.254 102 G C 0.255 174.809 174.900 -0.576 0.000 0.981 102 G CA 0.140 44.918 45.100 -0.537 0.000 0.670 102 G HN 0.607 nan 8.290 nan 0.000 0.528 103 F N 0.044 119.960 119.950 -0.056 0.000 2.661 103 F HA 0.445 4.970 4.527 -0.004 0.000 0.306 103 F C 1.924 177.776 175.800 0.086 0.000 1.094 103 F CA 0.422 58.434 58.000 0.019 0.000 1.254 103 F CB 1.100 40.121 39.000 0.035 0.000 1.040 103 F HN 0.654 nan 8.300 nan 0.000 0.562 104 G N 0.623 109.500 108.800 0.129 0.000 2.176 104 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.232 104 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.232 104 G C 1.010 175.955 174.900 0.074 0.000 0.986 104 G CA 0.338 45.543 45.100 0.175 0.000 0.643 104 G HN 0.354 nan 8.290 nan 0.000 0.522 105 I N 1.089 121.486 120.570 -0.288 0.000 2.163 105 I HA -0.028 4.139 4.170 -0.004 0.000 0.240 105 I C 3.051 179.075 176.117 -0.154 0.000 1.081 105 I CA 1.760 62.701 61.300 -0.599 0.000 1.353 105 I CB -0.676 36.903 38.000 -0.701 0.000 1.054 105 I HN 0.246 nan 8.210 nan 0.000 0.407 106 G N 0.315 109.031 108.800 -0.141 0.000 2.476 106 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.218 106 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.218 106 G C 1.767 176.869 174.900 0.336 0.000 1.164 106 G CA 1.182 46.288 45.100 0.010 0.000 0.768 106 G HN 0.367 nan 8.290 nan 0.000 0.560 107 S N 0.438 116.310 115.700 0.287 0.000 2.368 107 S HA -0.112 4.355 4.470 -0.004 0.000 0.225 107 S C 2.202 176.914 174.600 0.187 0.000 1.030 107 S CA 1.591 59.949 58.200 0.264 0.000 0.999 107 S CB -0.231 63.085 63.200 0.193 0.000 0.844 107 S HN 0.481 nan 8.310 nan 0.000 0.459 108 E N 1.397 121.718 120.200 0.202 0.000 2.110 108 E HA -0.040 4.308 4.350 -0.004 0.000 0.193 108 E C 1.770 178.460 176.600 0.149 0.000 0.988 108 E CA 0.953 57.476 56.400 0.205 0.000 0.804 108 E CB -0.395 29.525 29.700 0.366 0.000 0.745 108 E HN 0.535 nan 8.360 nan 0.000 0.458 109 I N -0.008 120.654 120.570 0.152 0.000 2.179 109 I HA -0.273 3.894 4.170 -0.004 0.000 0.242 109 I C 2.341 178.439 176.117 -0.032 0.000 1.088 109 I CA 0.884 62.236 61.300 0.086 0.000 1.357 109 I CB -0.232 37.864 38.000 0.159 0.000 1.051 109 I HN 0.169 nan 8.210 nan 0.000 0.409 110 L N 0.650 121.871 121.223 -0.003 0.000 2.079 110 L HA -0.261 4.077 4.340 -0.004 0.000 0.210 110 L C 2.645 179.473 176.870 -0.070 0.000 1.081 110 L CA 1.457 56.240 54.840 -0.095 0.000 0.752 110 L CB -0.413 41.653 42.059 0.011 0.000 0.896 110 L HN 0.253 nan 8.230 nan 0.000 0.433 111 K N 0.182 120.578 120.400 -0.007 0.000 2.026 111 K HA -0.205 4.112 4.320 -0.004 0.000 0.208 111 K C 1.776 178.361 176.600 -0.024 0.000 1.048 111 K CA 1.899 58.182 56.287 -0.006 0.000 0.929 111 K CB 0.011 32.529 32.500 0.031 0.000 0.713 111 K HN 0.236 nan 8.250 nan 0.000 0.439 112 N N 0.589 119.281 118.700 -0.013 0.000 2.120 112 N HA -0.116 4.621 4.740 -0.004 0.000 0.188 112 N C 1.718 177.176 175.510 -0.087 0.000 1.024 112 N CA 1.228 54.266 53.050 -0.020 0.000 0.852 112 N CB -0.068 38.431 38.487 0.020 0.000 1.003 112 N HN 0.114 nan 8.380 nan 0.000 0.424 113 L N -0.130 120.999 121.223 -0.156 0.000 2.083 113 L HA -0.142 4.195 4.340 -0.004 0.000 0.209 113 L C 2.118 178.852 176.870 -0.226 0.000 1.083 113 L CA 0.889 55.558 54.840 -0.285 0.000 0.752 113 L CB -0.350 41.486 42.059 -0.371 0.000 0.899 113 L HN 0.168 nan 8.230 nan 0.000 0.433 114 S N -0.598 115.015 115.700 -0.145 0.000 2.368 114 S HA -0.227 4.241 4.470 -0.004 0.000 0.225 114 S C 1.908 176.464 174.600 -0.073 0.000 1.030 114 S CA 1.216 59.357 58.200 -0.098 0.000 0.999 114 S CB -0.240 62.921 63.200 -0.065 0.000 0.844 114 S HN 0.481 nan 8.310 nan 0.000 0.459 115 Q N 0.389 120.152 119.800 -0.062 0.000 2.124 115 Q HA -0.044 4.294 4.340 -0.004 0.000 0.202 115 Q C 2.241 178.217 176.000 -0.040 0.000 0.977 115 Q CA 1.162 56.942 55.803 -0.039 0.000 0.850 115 Q CB -0.349 28.376 28.738 -0.023 0.000 0.901 115 Q HN 0.362 nan 8.270 nan 0.000 0.429 116 V N 0.985 120.857 119.914 -0.069 0.000 2.358 116 V HA -0.254 3.864 4.120 -0.004 0.000 0.246 116 V C 2.280 178.373 176.094 -0.003 0.000 1.047 116 V CA 1.765 64.039 62.300 -0.043 0.000 1.035 116 V CB -0.903 30.840 31.823 -0.133 0.000 0.658 116 V HN 0.395 nan 8.190 nan 0.000 0.452 117 A N -0.327 122.465 122.820 -0.046 0.000 1.902 117 A HA -0.257 4.061 4.320 -0.004 0.000 0.217 117 A C 2.281 179.865 177.584 0.001 0.000 1.181 117 A CA 2.267 54.306 52.037 0.003 0.000 0.623 117 A CB -0.549 18.423 19.000 -0.045 0.000 0.818 117 A HN 0.439 nan 8.150 nan 0.000 0.443 118 M N -0.052 119.536 119.600 -0.019 0.000 2.086 118 M HA -0.160 4.318 4.480 -0.004 0.000 0.261 118 M C 2.137 178.426 176.300 -0.019 0.000 1.067 118 M CA 2.476 57.765 55.300 -0.018 0.000 1.116 118 M CB -0.587 32.001 32.600 -0.020 0.000 1.348 118 M HN 0.532 nan 8.290 nan 0.000 0.407 119 K N -0.381 120.007 120.400 -0.019 0.000 2.057 119 K HA -0.162 4.155 4.320 -0.004 0.000 0.207 119 K C 1.668 178.241 176.600 -0.044 0.000 1.049 119 K CA 1.896 58.168 56.287 -0.026 0.000 0.931 119 K CB -0.190 32.298 32.500 -0.020 0.000 0.714 119 K HN 0.489 nan 8.250 nan 0.000 0.440 120 C N 0.861 120.131 119.300 -0.051 0.000 2.562 120 C HA 0.276 4.733 4.460 -0.004 0.000 0.266 120 C C 0.347 175.287 174.990 -0.083 0.000 1.382 120 C CA -0.210 58.736 59.018 -0.120 0.000 1.742 120 C CB -1.241 26.357 27.740 -0.236 0.000 1.812 120 C HN 0.592 nan 8.230 nan 0.000 0.559 121 R N -1.428 119.048 120.500 -0.040 0.000 3.531 121 R HA -0.175 4.163 4.340 -0.004 0.000 0.280 121 R C -0.219 176.072 176.300 -0.015 0.000 1.130 121 R CA 0.157 56.242 56.100 -0.025 0.000 0.757 121 R CB -2.559 27.725 30.300 -0.027 0.000 1.218 121 R HN 0.525 nan 8.270 nan 0.000 0.454 122 C N 0.540 119.840 119.300 0.000 0.000 2.644 122 C HA 0.107 4.564 4.460 -0.004 0.000 0.417 122 C C 2.293 177.279 174.990 -0.007 0.000 1.304 122 C CA 0.275 59.302 59.018 0.015 0.000 2.035 122 C CB 1.304 29.082 27.740 0.064 0.000 2.673 122 C HN 0.682 nan 8.230 nan 0.000 0.602 123 S N 1.033 116.718 115.700 -0.025 0.000 2.489 123 S HA 0.056 4.523 4.470 -0.004 0.000 0.228 123 S C 0.545 175.133 174.600 -0.019 0.000 0.995 123 S CA 0.738 58.924 58.200 -0.023 0.000 0.934 123 S CB -0.004 63.177 63.200 -0.032 0.000 0.771 123 S HN 0.892 nan 8.310 nan 0.000 0.522 124 S N -0.628 115.047 115.700 -0.042 0.000 2.615 124 S HA 0.543 5.011 4.470 -0.004 0.000 0.268 124 S C -1.795 172.770 174.600 -0.058 0.000 1.146 124 S CA -0.879 57.309 58.200 -0.021 0.000 0.818 124 S CB 1.272 64.502 63.200 0.050 0.000 1.111 124 S HN 0.447 nan 8.310 nan 0.000 0.465 125 M N 3.132 122.750 119.600 0.029 0.000 2.181 125 M HA 0.511 4.988 4.480 -0.004 0.000 0.323 125 M C -1.429 174.977 176.300 0.176 0.000 1.004 125 M CA -0.289 55.030 55.300 0.031 0.000 0.941 125 M CB 0.980 33.596 32.600 0.027 0.000 1.579 125 M HN 0.871 nan 8.290 nan 0.000 0.427 126 H N 4.494 123.503 119.070 -0.101 0.000 2.616 126 H HA 0.814 5.367 4.556 -0.004 0.000 0.353 126 H C -1.414 173.661 175.328 -0.421 0.000 1.170 126 H CA -0.754 55.134 56.048 -0.267 0.000 1.212 126 H CB 1.748 31.449 29.762 -0.101 0.000 1.653 126 H HN 0.681 nan 8.280 nan 0.000 0.537 127 F N -1.054 118.647 119.950 -0.416 0.000 2.769 127 F HA 0.390 4.914 4.527 -0.005 0.000 0.313 127 F C -2.399 173.214 175.800 -0.312 0.000 1.146 127 F CA -1.248 56.408 58.000 -0.574 0.000 0.934 127 F CB 0.694 39.362 39.000 -0.552 0.000 1.283 127 F HN 0.206 nan 8.300 nan 0.000 0.443 128 L N 2.434 123.664 121.223 0.012 0.000 2.344 128 L HA 0.905 5.242 4.340 -0.004 0.000 0.272 128 L C -0.752 176.175 176.870 0.095 0.000 1.035 128 L CA -1.401 53.456 54.840 0.028 0.000 0.807 128 L CB 1.795 43.911 42.059 0.095 0.000 1.237 128 L HN 0.603 nan 8.230 nan 0.000 0.442 129 V N 1.177 121.120 119.914 0.047 0.000 2.760 129 V HA 0.464 4.581 4.120 -0.004 0.000 0.309 129 V C 0.050 176.123 176.094 -0.034 0.000 1.077 129 V CA -0.935 61.403 62.300 0.063 0.000 0.910 129 V CB 1.901 33.801 31.823 0.129 0.000 1.008 129 V HN 0.871 nan 8.190 nan 0.000 0.424 130 A N 2.850 125.587 122.820 -0.138 0.000 2.548 130 A HA 0.199 4.516 4.320 -0.004 0.000 0.247 130 A C 1.306 178.667 177.584 -0.372 0.000 1.067 130 A CA 0.530 52.389 52.037 -0.295 0.000 0.757 130 A CB -0.029 18.560 19.000 -0.686 0.000 0.996 130 A HN 1.105 nan 8.150 nan 0.000 0.504 131 E N 3.000 123.124 120.200 -0.127 0.000 2.333 131 E HA -0.184 4.163 4.350 -0.004 0.000 0.198 131 E C 0.953 177.563 176.600 0.017 0.000 1.007 131 E CA 1.363 57.749 56.400 -0.023 0.000 0.845 131 E CB -0.162 29.583 29.700 0.075 0.000 0.766 131 E HN 0.975 nan 8.360 nan 0.000 0.507 132 W N 0.702 122.059 121.300 0.095 0.000 3.211 132 W HA 0.291 4.951 4.660 -0.001 0.000 0.292 132 W C 0.505 177.084 176.519 0.099 0.000 1.268 132 W CA -0.648 56.748 57.345 0.085 0.000 1.702 132 W CB -0.534 28.975 29.460 0.081 0.000 1.092 132 W HN -0.125 nan 8.180 nan 0.000 0.643 133 N N 2.993 121.321 118.700 -0.620 0.000 3.254 133 N HA -0.030 4.708 4.740 -0.004 0.000 0.308 133 N C 1.137 176.582 175.510 -0.108 0.000 1.281 133 N CA 0.293 53.040 53.050 -0.504 0.000 1.212 133 N CB 0.004 38.056 38.487 -0.724 0.000 1.478 133 N HN 0.093 nan 8.380 nan 0.000 0.548 134 E N 1.403 121.619 120.200 0.027 0.000 2.086 134 E HA -0.144 4.203 4.350 -0.004 0.000 0.200 134 E C -0.999 175.630 176.600 0.047 0.000 1.012 134 E CA 1.774 58.208 56.400 0.056 0.000 0.812 134 E CB -0.403 29.349 29.700 0.087 0.000 0.743 134 E HN 0.416 nan 8.360 nan 0.000 0.453 135 P HA -0.098 nan 4.420 nan 0.000 0.214 135 P C 1.328 178.620 177.300 -0.013 0.000 1.163 135 P CA 1.846 64.956 63.100 0.016 0.000 0.883 135 P CB -0.026 31.683 31.700 0.015 0.000 0.788 136 S N -1.011 114.654 115.700 -0.058 0.000 2.383 136 S HA -0.075 4.392 4.470 -0.004 0.000 0.227 136 S C 1.890 176.521 174.600 0.052 0.000 1.026 136 S CA 0.905 59.025 58.200 -0.134 0.000 0.981 136 S CB -1.070 62.029 63.200 -0.168 0.000 0.818 136 S HN 0.085 nan 8.310 nan 0.000 0.472 137 I N 2.120 122.772 120.570 0.136 0.000 2.226 137 I HA -0.205 3.962 4.170 -0.004 0.000 0.245 137 I C 2.009 178.238 176.117 0.188 0.000 1.100 137 I CA 0.886 62.323 61.300 0.229 0.000 1.374 137 I CB -0.370 37.702 38.000 0.120 0.000 1.057 137 I HN 0.235 nan 8.210 nan 0.000 0.413 138 N N 0.639 119.407 118.700 0.113 0.000 2.216 138 N HA -0.183 4.555 4.740 -0.004 0.000 0.183 138 N C 1.742 177.303 175.510 0.084 0.000 1.017 138 N CA 1.108 54.209 53.050 0.085 0.000 0.861 138 N CB -0.500 38.022 38.487 0.059 0.000 0.986 138 N HN 0.276 nan 8.380 nan 0.000 0.428 139 F N 1.052 120.946 119.950 -0.093 0.000 2.095 139 F HA -0.242 4.282 4.527 -0.004 0.000 0.298 139 F C 1.802 177.548 175.800 -0.091 0.000 1.104 139 F CA 1.466 59.362 58.000 -0.173 0.000 1.232 139 F CB -0.419 38.354 39.000 -0.377 0.000 0.987 139 F HN -0.034 nan 8.300 nan 0.000 0.475 140 Y N 0.585 120.920 120.300 0.058 0.000 2.184 140 Y HA -0.074 4.473 4.550 -0.004 0.000 0.290 140 Y C 2.474 178.360 175.900 -0.024 0.000 1.129 140 Y CA 1.418 59.524 58.100 0.011 0.000 1.144 140 Y CB -1.016 37.607 38.460 0.271 0.000 0.995 140 Y HN -0.030 nan 8.280 nan 0.000 0.513 141 K N 0.186 120.692 120.400 0.177 0.000 2.044 141 K HA -0.232 4.085 4.320 -0.004 0.000 0.210 141 K C 2.100 178.709 176.600 0.015 0.000 1.049 141 K CA 1.863 58.198 56.287 0.080 0.000 0.927 141 K CB -0.268 32.271 32.500 0.065 0.000 0.713 141 K HN 0.253 nan 8.250 nan 0.000 0.443 142 R N 0.372 120.856 120.500 -0.027 0.000 2.193 142 R HA -0.081 4.256 4.340 -0.004 0.000 0.229 142 R C 1.346 177.594 176.300 -0.088 0.000 1.110 142 R CA 1.031 57.095 56.100 -0.061 0.000 0.988 142 R CB -0.048 30.201 30.300 -0.086 0.000 0.871 142 R HN 0.080 nan 8.270 nan 0.000 0.458 143 R N -0.617 119.814 120.500 -0.115 0.000 2.586 143 R HA 0.163 4.501 4.340 -0.004 0.000 0.306 143 R C 0.536 176.817 176.300 -0.032 0.000 1.079 143 R CA 0.417 56.450 56.100 -0.111 0.000 1.083 143 R CB 1.032 31.200 30.300 -0.221 0.000 1.306 143 R HN 0.362 nan 8.270 nan 0.000 0.567 144 G N 0.074 108.868 108.800 -0.010 0.000 2.234 144 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.235 144 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.235 144 G C 0.379 175.289 174.900 0.017 0.000 0.997 144 G CA -0.180 44.922 45.100 0.003 0.000 0.623 144 G HN 0.511 nan 8.290 nan 0.000 0.514 145 A N 0.067 122.922 122.820 0.058 0.000 2.531 145 A HA 0.661 4.978 4.320 -0.004 0.000 0.236 145 A C 0.722 178.292 177.584 -0.023 0.000 1.062 145 A CA 1.596 53.657 52.037 0.040 0.000 0.760 145 A CB 0.570 19.674 19.000 0.174 0.000 0.995 145 A HN 1.951 nan 8.150 nan 0.000 0.501 146 S N 1.305 116.945 115.700 -0.101 0.000 2.564 146 S HA 0.510 4.978 4.470 -0.004 0.000 0.274 146 S C -0.779 173.725 174.600 -0.159 0.000 1.124 146 S CA -0.814 57.329 58.200 -0.096 0.000 0.869 146 S CB 1.038 64.194 63.200 -0.074 0.000 1.105 146 S HN 0.698 nan 8.310 nan 0.000 0.472 147 D N 1.294 121.623 120.400 -0.119 0.000 2.378 147 D HA 0.483 5.120 4.640 -0.004 0.000 0.238 147 D C -0.098 176.106 176.300 -0.161 0.000 1.180 147 D CA 0.348 54.266 54.000 -0.137 0.000 0.895 147 D CB 0.399 41.152 40.800 -0.078 0.000 1.192 147 D HN 0.430 nan 8.370 nan 0.000 0.438 154 W N 0.100 121.416 121.300 0.026 0.000 2.883 154 W HA 0.737 5.394 4.660 -0.005 0.000 0.335 154 W C 0.172 176.705 176.519 0.023 0.000 1.083 154 W CA -0.825 56.544 57.345 0.039 0.000 1.233 154 W CB 1.866 31.343 29.460 0.028 0.000 1.412 154 W HN 0.342 nan 8.180 nan 0.000 0.490 155 R N 2.419 123.071 120.500 0.253 0.000 2.265 155 R HA 0.503 4.840 4.340 -0.004 0.000 0.319 155 R C -0.725 175.598 176.300 0.038 0.000 1.006 155 R CA -1.196 54.934 56.100 0.051 0.000 0.880 155 R CB 1.287 31.548 30.300 -0.065 0.000 1.077 155 R HN 0.366 nan 8.270 nan 0.000 0.454 156 L N 4.149 125.319 121.223 -0.088 0.000 2.319 156 L HA 0.378 4.715 4.340 -0.004 0.000 0.280 156 L C -1.266 175.477 176.870 -0.211 0.000 1.099 156 L CA 0.462 55.281 54.840 -0.035 0.000 0.828 156 L CB 0.139 42.186 42.059 -0.019 0.000 1.150 156 L HN 0.420 nan 8.230 nan 0.000 0.442 157 F N 4.082 124.058 119.950 0.043 0.000 2.598 157 F HA 0.679 5.204 4.527 -0.004 0.000 0.327 157 F C -0.244 175.570 175.800 0.023 0.000 1.057 157 F CA -0.594 57.424 58.000 0.029 0.000 0.957 157 F CB 1.790 40.805 39.000 0.025 0.000 1.278 157 F HN 0.465 nan 8.300 nan 0.000 0.484 158 K N 1.064 121.607 120.400 0.238 0.000 2.523 158 K HA 0.754 5.072 4.320 -0.004 0.000 0.257 158 K C -1.927 174.751 176.600 0.131 0.000 0.932 158 K CA -0.651 55.722 56.287 0.142 0.000 0.812 158 K CB 2.383 34.940 32.500 0.096 0.000 1.326 158 K HN 0.641 nan 8.250 nan 0.000 0.433 159 I N 3.050 123.686 120.570 0.110 0.000 2.448 159 I HA 0.185 4.352 4.170 -0.004 0.000 0.281 159 I C -0.735 175.478 176.117 0.160 0.000 1.027 159 I CA -0.872 60.504 61.300 0.127 0.000 1.111 159 I CB 1.530 39.579 38.000 0.082 0.000 1.236 159 I HN 0.653 nan 8.210 nan 0.000 0.452 160 D N 5.278 125.819 120.400 0.234 0.000 2.371 160 D HA 0.038 4.675 4.640 -0.004 0.000 0.242 160 D C 1.136 177.488 176.300 0.087 0.000 1.218 160 D CA -0.222 53.862 54.000 0.140 0.000 0.945 160 D CB 1.269 42.137 40.800 0.113 0.000 1.137 160 D HN 0.428 nan 8.370 nan 0.000 0.464 161 K N 0.809 121.217 120.400 0.013 0.000 2.052 161 K HA -0.314 4.003 4.320 -0.004 0.000 0.215 161 K C 1.672 178.235 176.600 -0.062 0.000 1.053 161 K CA 2.082 58.357 56.287 -0.021 0.000 0.934 161 K CB -0.036 32.441 32.500 -0.039 0.000 0.717 161 K HN 0.513 nan 8.250 nan 0.000 0.450 162 E N -0.623 119.481 120.200 -0.160 0.000 2.068 162 E HA -0.269 4.078 4.350 -0.004 0.000 0.207 162 E C 1.911 178.353 176.600 -0.263 0.000 1.032 162 E CA 2.120 58.345 56.400 -0.291 0.000 0.839 162 E CB -0.287 29.092 29.700 -0.535 0.000 0.758 162 E HN 0.491 nan 8.360 nan 0.000 0.457 163 Y N 0.389 120.691 120.300 0.003 0.000 2.293 163 Y HA -0.078 4.469 4.550 -0.005 0.000 0.291 163 Y C 2.208 178.109 175.900 0.001 0.000 1.137 163 Y CA 0.803 58.906 58.100 0.004 0.000 1.202 163 Y CB -0.261 38.204 38.460 0.009 0.000 0.990 163 Y HN 0.102 nan 8.280 nan 0.000 0.537 164 L N -1.169 120.127 121.223 0.121 0.000 2.056 164 L HA -0.192 4.145 4.340 -0.004 0.000 0.207 164 L C 2.347 179.239 176.870 0.037 0.000 1.078 164 L CA 0.753 55.634 54.840 0.069 0.000 0.749 164 L CB -0.623 41.462 42.059 0.044 0.000 0.901 164 L HN 0.238 nan 8.230 nan 0.000 0.433 165 L N 0.524 121.754 121.223 0.011 0.000 2.012 165 L HA -0.253 4.084 4.340 -0.004 0.000 0.210 165 L C 2.606 179.481 176.870 0.008 0.000 1.073 165 L CA 1.878 56.716 54.840 -0.003 0.000 0.748 165 L CB -0.610 41.433 42.059 -0.028 0.000 0.891 165 L HN 0.147 nan 8.230 nan 0.000 0.431 166 K N -0.763 119.648 120.400 0.019 0.000 2.020 166 K HA -0.172 4.146 4.320 -0.004 0.000 0.212 166 K C 1.140 177.763 176.600 0.039 0.000 1.050 166 K CA 1.244 57.552 56.287 0.035 0.000 0.929 166 K CB -0.140 32.404 32.500 0.073 0.000 0.714 166 K HN 0.284 nan 8.250 nan 0.000 0.443 167 M N 0.000 119.630 119.600 0.050 0.000 2.572 167 M HA 0.000 4.477 4.480 -0.004 0.000 0.227 167 M CA 0.000 55.322 55.300 0.036 0.000 0.988 167 M CB 0.000 32.624 32.600 0.040 0.000 1.302 167 M HN 0.000 nan 8.290 nan 0.000 0.411