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 1ya7_1_O DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGSDHMVS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.607 176.600 0.011 0.000 0.988 4 K CA 0.000 56.293 56.287 0.010 0.000 0.838 4 K CB 0.000 32.505 32.500 0.008 0.000 1.064 5 R N -0.164 120.343 120.500 0.011 0.000 2.062 5 R HA -0.027 4.311 4.340 -0.003 0.000 0.231 5 R C 2.330 178.638 176.300 0.014 0.000 1.136 5 R CA 1.995 58.102 56.100 0.012 0.000 0.948 5 R CB -0.634 29.673 30.300 0.011 0.000 0.845 5 R HN 0.637 nan 8.270 nan 0.000 0.430 6 A N 1.350 124.177 122.820 0.012 0.000 1.933 6 A HA -0.115 4.204 4.320 -0.003 0.000 0.218 6 A C 2.360 179.953 177.584 0.015 0.000 1.175 6 A CA 1.708 53.753 52.037 0.013 0.000 0.628 6 A CB -0.583 18.423 19.000 0.010 0.000 0.814 6 A HN 0.415 nan 8.150 nan 0.000 0.444 7 A N -0.179 122.649 122.820 0.014 0.000 1.930 7 A HA -0.005 4.314 4.320 -0.003 0.000 0.217 7 A C 2.140 179.736 177.584 0.019 0.000 1.175 7 A CA 1.364 53.410 52.037 0.015 0.000 0.627 7 A CB -0.567 18.440 19.000 0.013 0.000 0.815 7 A HN 0.474 nan 8.150 nan 0.000 0.443 8 L N -0.718 120.517 121.223 0.020 0.000 2.042 8 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 8 L C 2.505 179.393 176.870 0.029 0.000 1.076 8 L CA 1.510 56.364 54.840 0.024 0.000 0.749 8 L CB -0.602 41.470 42.059 0.021 0.000 0.893 8 L HN 0.381 nan 8.230 nan 0.000 0.432 9 I N -0.794 119.792 120.570 0.026 0.000 2.202 9 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 9 I C 2.685 178.822 176.117 0.034 0.000 1.091 9 I CA 0.917 62.235 61.300 0.030 0.000 1.368 9 I CB -0.194 37.821 38.000 0.024 0.000 1.058 9 I HN 0.248 nan 8.210 nan 0.000 0.410 10 Q N 1.173 120.990 119.800 0.029 0.000 2.135 10 Q HA -0.198 4.140 4.340 -0.003 0.000 0.204 10 Q C 1.886 177.906 176.000 0.033 0.000 0.981 10 Q CA 1.778 57.598 55.803 0.028 0.000 0.856 10 Q CB -0.249 28.501 28.738 0.021 0.000 0.902 10 Q HN 0.418 nan 8.270 nan 0.000 0.425 11 N N -0.326 118.394 118.700 0.033 0.000 2.120 11 N HA -0.145 4.594 4.740 -0.003 0.000 0.188 11 N C 1.526 177.072 175.510 0.059 0.000 1.024 11 N CA 0.883 53.955 53.050 0.037 0.000 0.852 11 N CB -0.491 38.015 38.487 0.032 0.000 1.003 11 N HN 0.191 nan 8.380 nan 0.000 0.424 12 L N 1.647 122.913 121.223 0.072 0.000 1.990 12 L HA -0.159 4.179 4.340 -0.003 0.000 0.213 12 L C 2.170 179.123 176.870 0.139 0.000 1.072 12 L CA 1.745 56.651 54.840 0.110 0.000 0.755 12 L CB -0.311 41.793 42.059 0.075 0.000 0.889 12 L HN 0.130 nan 8.230 nan 0.000 0.432 13 R N -1.114 119.442 120.500 0.093 0.000 2.119 13 R HA -0.069 4.270 4.340 -0.003 0.000 0.222 13 R C 1.750 178.095 176.300 0.075 0.000 1.088 13 R CA 1.001 57.157 56.100 0.092 0.000 0.984 13 R CB -0.343 29.995 30.300 0.063 0.000 0.884 13 R HN 0.388 nan 8.270 nan 0.000 0.447 14 D N 0.265 120.694 120.400 0.048 0.000 2.178 14 D HA -0.122 4.516 4.640 -0.003 0.000 0.202 14 D C 1.898 178.188 176.300 -0.017 0.000 0.974 14 D CA 1.592 55.602 54.000 0.017 0.000 0.841 14 D CB -0.080 40.724 40.800 0.008 0.000 0.953 14 D HN 0.184 nan 8.370 nan 0.000 0.478 15 S N -1.073 114.620 115.700 -0.011 0.000 2.496 15 S HA -0.079 4.390 4.470 -0.003 0.000 0.224 15 S C 0.344 174.704 174.600 -0.400 0.000 0.996 15 S CA -0.015 58.095 58.200 -0.150 0.000 0.927 15 S CB -0.107 63.040 63.200 -0.089 0.000 0.774 15 S HN 0.140 nan 8.310 nan 0.000 0.524 16 Y N 2.551 122.855 120.300 0.007 0.000 2.594 16 Y HA 0.425 4.973 4.550 -0.003 0.000 0.338 16 Y C 0.491 176.401 175.900 0.017 0.000 1.019 16 Y CA -0.771 57.333 58.100 0.006 0.000 1.306 16 Y CB 1.189 39.653 38.460 0.006 0.000 1.094 16 Y HN 0.261 nan 8.280 nan 0.000 0.534 17 T N -3.035 111.570 114.554 0.085 0.000 2.922 17 T HA 0.207 4.555 4.350 -0.003 0.000 0.281 17 T C 1.112 175.869 174.700 0.095 0.000 1.005 17 T CA -0.694 61.452 62.100 0.077 0.000 0.982 17 T CB 1.605 70.492 68.868 0.031 0.000 1.158 17 T HN 0.448 nan 8.240 nan 0.000 0.566 18 E N 0.234 120.495 120.200 0.102 0.000 2.219 18 E HA -0.148 4.200 4.350 -0.003 0.000 0.198 18 E C 1.836 178.488 176.600 0.086 0.000 0.998 18 E CA 1.591 58.066 56.400 0.124 0.000 0.818 18 E CB -0.666 29.098 29.700 0.106 0.000 0.741 18 E HN 0.785 nan 8.360 nan 0.000 0.477 19 T N 0.046 114.628 114.554 0.046 0.000 2.821 19 T HA -0.065 4.283 4.350 -0.003 0.000 0.267 19 T C 2.034 176.748 174.700 0.023 0.000 1.046 19 T CA 1.221 63.352 62.100 0.052 0.000 1.139 19 T CB -0.129 68.750 68.868 0.018 0.000 0.871 19 T HN 0.104 nan 8.240 nan 0.000 0.454 20 S N 1.902 117.600 115.700 -0.004 0.000 2.370 20 S HA -0.147 4.321 4.470 -0.003 0.000 0.226 20 S C 2.518 177.067 174.600 -0.085 0.000 1.033 20 S CA 1.597 59.774 58.200 -0.038 0.000 1.011 20 S CB -0.406 62.796 63.200 0.004 0.000 0.852 20 S HN 0.752 nan 8.310 nan 0.000 0.457 21 S N 1.082 116.747 115.700 -0.058 0.000 2.395 21 S HA 0.034 4.502 4.470 -0.003 0.000 0.225 21 S C 1.640 176.004 174.600 -0.394 0.000 1.027 21 S CA 0.451 58.517 58.200 -0.224 0.000 0.965 21 S CB -0.723 62.425 63.200 -0.086 0.000 0.812 21 S HN 0.416 nan 8.310 nan 0.000 0.482 22 F N 3.425 123.177 119.950 -0.330 0.000 2.134 22 F HA 0.112 4.638 4.527 -0.003 0.000 0.299 22 F C 2.517 178.135 175.800 -0.303 0.000 1.097 22 F CA 0.444 58.251 58.000 -0.321 0.000 1.264 22 F CB -1.044 37.833 39.000 -0.206 0.000 1.001 22 F HN 0.272 nan 8.300 nan 0.000 0.479 23 A N -0.048 122.578 122.820 -0.324 0.000 1.892 23 A HA -0.187 4.132 4.320 -0.003 0.000 0.218 23 A C 2.387 179.704 177.584 -0.445 0.000 1.188 23 A CA 2.260 54.067 52.037 -0.383 0.000 0.631 23 A CB -1.461 17.409 19.000 -0.216 0.000 0.822 23 A HN 0.258 nan 8.150 nan 0.000 0.447 24 V N 0.497 120.119 119.914 -0.487 0.000 2.287 24 V HA -0.278 3.840 4.120 -0.003 0.000 0.248 24 V C 2.456 178.038 176.094 -0.854 0.000 1.053 24 V CA 1.945 63.832 62.300 -0.689 0.000 1.027 24 V CB -0.657 30.666 31.823 -0.832 0.000 0.646 24 V HN 0.531 nan 8.190 nan 0.000 0.447 25 I N -0.095 120.016 120.570 -0.765 0.000 2.252 25 I HA -0.181 3.987 4.170 -0.003 0.000 0.245 25 I C 2.548 178.458 176.117 -0.344 0.000 1.102 25 I CA 1.504 62.486 61.300 -0.531 0.000 1.385 25 I CB -1.268 36.471 38.000 -0.435 0.000 1.064 25 I HN 0.477 nan 8.210 nan 0.000 0.414 26 E N 0.440 120.322 120.200 -0.530 0.000 2.085 26 E HA -0.293 4.056 4.350 -0.003 0.000 0.194 26 E C 2.010 178.480 176.600 -0.218 0.000 0.994 26 E CA 1.589 57.736 56.400 -0.421 0.000 0.801 26 E CB -0.101 29.237 29.700 -0.604 0.000 0.743 26 E HN 0.431 nan 8.360 nan 0.000 0.453 27 E N 0.533 120.601 120.200 -0.219 0.000 2.051 27 E HA -0.194 4.154 4.350 -0.003 0.000 0.192 27 E C 1.655 178.315 176.600 0.099 0.000 0.991 27 E CA 1.268 57.623 56.400 -0.075 0.000 0.799 27 E CB -0.289 29.358 29.700 -0.089 0.000 0.748 27 E HN 0.255 nan 8.360 nan 0.000 0.449 28 W N 0.775 121.998 121.300 -0.129 0.000 2.338 28 W HA 0.036 4.694 4.660 -0.003 0.000 0.304 28 W C 2.507 178.981 176.519 -0.075 0.000 1.212 28 W CA 1.294 58.582 57.345 -0.095 0.000 1.264 28 W CB -1.320 28.082 29.460 -0.096 0.000 1.142 28 W HN 0.290 nan 8.180 nan 0.000 0.512 29 A N -0.480 122.429 122.820 0.148 0.000 2.019 29 A HA 0.133 4.451 4.320 -0.003 0.000 0.219 29 A C 1.962 179.569 177.584 0.037 0.000 1.164 29 A CA 2.479 54.558 52.037 0.071 0.000 0.644 29 A CB -0.658 18.359 19.000 0.028 0.000 0.805 29 A HN 0.144 nan 8.150 nan 0.000 0.449 30 A N -1.719 121.117 122.820 0.027 0.000 2.195 30 A HA 0.512 4.830 4.320 -0.003 0.000 0.212 30 A C 2.236 179.829 177.584 0.015 0.000 2.368 30 A CA 0.909 52.951 52.037 0.009 0.000 1.424 30 A CB -1.191 17.802 19.000 -0.012 0.000 1.095 30 A HN 0.706 nan 8.150 nan 0.000 0.516 31 G N -0.452 108.355 108.800 0.012 0.000 2.469 31 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.220 31 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.220 31 G C 1.415 176.326 174.900 0.019 0.000 1.136 31 G CA 2.101 47.209 45.100 0.013 0.000 0.759 31 G HN 0.489 nan 8.290 nan 0.000 0.562 32 T N 1.132 115.710 114.554 0.040 0.000 2.737 32 T HA 0.003 4.352 4.350 -0.003 0.000 0.265 32 T C 2.419 177.103 174.700 -0.027 0.000 1.038 32 T CA 0.892 63.000 62.100 0.012 0.000 1.144 32 T CB -0.190 68.699 68.868 0.036 0.000 0.866 32 T HN 0.163 nan 8.240 nan 0.000 0.434 33 L N 0.760 121.972 121.223 -0.017 0.000 2.141 33 L HA -0.104 4.234 4.340 -0.003 0.000 0.209 33 L C 2.926 179.790 176.870 -0.011 0.000 1.094 33 L CA 1.195 56.020 54.840 -0.024 0.000 0.763 33 L CB -0.543 41.508 42.059 -0.012 0.000 0.908 33 L HN 0.327 nan 8.230 nan 0.000 0.437 34 Q N -0.343 119.456 119.800 -0.002 0.000 2.079 34 Q HA -0.260 4.078 4.340 -0.003 0.000 0.200 34 Q C 2.080 178.081 176.000 0.003 0.000 0.974 34 Q CA 1.629 57.432 55.803 0.001 0.000 0.840 34 Q CB -0.100 28.640 28.738 0.003 0.000 0.898 34 Q HN 0.352 nan 8.270 nan 0.000 0.430 35 E N 1.380 121.582 120.200 0.003 0.000 2.077 35 E HA -0.166 4.183 4.350 -0.003 0.000 0.193 35 E C 1.697 178.308 176.600 0.017 0.000 0.989 35 E CA 1.105 57.510 56.400 0.009 0.000 0.800 35 E CB -0.260 29.444 29.700 0.007 0.000 0.746 35 E HN 0.340 nan 8.360 nan 0.000 0.452 36 I N 0.688 121.264 120.570 0.010 0.000 2.226 36 I HA -0.222 3.947 4.170 -0.003 0.000 0.245 36 I C 2.594 178.721 176.117 0.017 0.000 1.100 36 I CA 1.363 62.679 61.300 0.026 0.000 1.374 36 I CB -0.295 37.706 38.000 0.002 0.000 1.057 36 I HN 0.202 nan 8.210 nan 0.000 0.413 37 E N 0.839 121.041 120.200 0.003 0.000 2.077 37 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 37 E C 2.226 178.826 176.600 0.001 0.000 0.989 37 E CA 1.407 57.806 56.400 -0.002 0.000 0.800 37 E CB -0.224 29.474 29.700 -0.003 0.000 0.746 37 E HN 0.557 nan 8.360 nan 0.000 0.452 38 G N 1.502 110.306 108.800 0.007 0.000 2.421 38 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.216 38 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.216 38 G C 1.736 176.643 174.900 0.012 0.000 1.171 38 G CA 0.878 45.983 45.100 0.010 0.000 0.775 38 G HN 0.217 nan 8.290 nan 0.000 0.543 39 I N 1.608 122.192 120.570 0.023 0.000 2.151 39 I HA -0.256 3.912 4.170 -0.003 0.000 0.243 39 I C 3.336 179.447 176.117 -0.010 0.000 1.080 39 I CA 1.168 62.484 61.300 0.027 0.000 1.339 39 I CB -0.407 37.643 38.000 0.083 0.000 1.039 39 I HN 0.250 nan 8.210 nan 0.000 0.409 40 A N 0.986 123.795 122.820 -0.020 0.000 1.908 40 A HA -0.254 4.064 4.320 -0.003 0.000 0.218 40 A C 2.339 179.904 177.584 -0.032 0.000 1.181 40 A CA 1.959 53.969 52.037 -0.044 0.000 0.627 40 A CB -0.523 18.453 19.000 -0.040 0.000 0.818 40 A HN 0.380 nan 8.150 nan 0.000 0.445 41 K N -0.442 119.949 120.400 -0.015 0.000 2.025 41 K HA -0.016 4.303 4.320 -0.003 0.000 0.207 41 K C 2.362 178.961 176.600 -0.001 0.000 1.049 41 K CA 1.074 57.357 56.287 -0.007 0.000 0.933 41 K CB -0.357 32.142 32.500 -0.001 0.000 0.714 41 K HN 0.434 nan 8.250 nan 0.000 0.438 42 A N 1.691 124.511 122.820 0.000 0.000 1.908 42 A HA -0.174 4.144 4.320 -0.003 0.000 0.218 42 A C 2.402 179.988 177.584 0.004 0.000 1.181 42 A CA 2.024 54.064 52.037 0.005 0.000 0.627 42 A CB -0.797 18.208 19.000 0.008 0.000 0.818 42 A HN 0.349 nan 8.150 nan 0.000 0.445 43 A N -0.286 122.527 122.820 -0.013 0.000 1.902 43 A HA 0.171 4.490 4.320 -0.003 0.000 0.217 43 A C 2.504 180.096 177.584 0.013 0.000 1.181 43 A CA 2.089 54.114 52.037 -0.019 0.000 0.623 43 A CB -0.988 17.968 19.000 -0.072 0.000 0.818 43 A HN 1.076 nan 8.150 nan 0.000 0.443 44 A N -0.630 122.191 122.820 0.002 0.000 1.902 44 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 44 A C 2.018 179.644 177.584 0.071 0.000 1.181 44 A CA 1.629 53.685 52.037 0.031 0.000 0.623 44 A CB -0.500 18.501 19.000 0.002 0.000 0.818 44 A HN 0.607 nan 8.150 nan 0.000 0.443 45 E N -0.274 119.951 120.200 0.042 0.000 2.023 45 E HA -0.199 4.149 4.350 -0.003 0.000 0.196 45 E C 2.354 178.983 176.600 0.048 0.000 1.003 45 E CA 1.189 57.612 56.400 0.038 0.000 0.809 45 E CB -0.267 29.447 29.700 0.023 0.000 0.755 45 E HN 0.546 nan 8.360 nan 0.000 0.449 46 A N 0.958 123.808 122.820 0.050 0.000 1.940 46 A HA -0.244 4.075 4.320 -0.003 0.000 0.219 46 A C 2.080 179.710 177.584 0.076 0.000 1.176 46 A CA 1.818 53.886 52.037 0.053 0.000 0.631 46 A CB -0.866 18.158 19.000 0.040 0.000 0.814 46 A HN 0.447 nan 8.150 nan 0.000 0.446 47 H N -0.516 118.555 119.070 0.003 0.000 2.363 47 H HA -0.082 4.472 4.556 -0.003 0.000 0.301 47 H C 2.327 177.661 175.328 0.011 0.000 1.074 47 H CA 1.578 57.629 56.048 0.004 0.000 1.354 47 H CB -0.353 29.402 29.762 -0.012 0.000 1.397 47 H HN 0.431 nan 8.280 nan 0.000 0.516 48 G N 0.313 109.139 108.800 0.043 0.000 2.450 48 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.220 48 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.220 48 G C 1.861 176.738 174.900 -0.038 0.000 1.130 48 G CA 0.941 46.038 45.100 -0.006 0.000 0.760 48 G HN 0.350 nan 8.290 nan 0.000 0.557 49 V N 0.759 120.664 119.914 -0.015 0.000 2.453 49 V HA -0.044 4.074 4.120 -0.003 0.000 0.247 49 V C 2.731 178.830 176.094 0.008 0.000 1.048 49 V CA 1.251 63.552 62.300 0.002 0.000 1.049 49 V CB -0.176 31.658 31.823 0.019 0.000 0.672 49 V HN 0.398 nan 8.190 nan 0.000 0.457 50 I N -0.278 120.283 120.570 -0.015 0.000 2.286 50 I HA -0.180 3.988 4.170 -0.003 0.000 0.245 50 I C 2.660 178.744 176.117 -0.056 0.000 1.104 50 I CA 1.431 62.740 61.300 0.016 0.000 1.397 50 I CB -0.487 37.508 38.000 -0.008 0.000 1.072 50 I HN 0.165 nan 8.210 nan 0.000 0.417 51 R N 2.030 122.427 120.500 -0.171 0.000 2.096 51 R HA -0.172 4.166 4.340 -0.003 0.000 0.235 51 R C 0.609 176.870 176.300 -0.065 0.000 1.127 51 R CA 1.848 57.852 56.100 -0.160 0.000 0.968 51 R CB -0.333 29.836 30.300 -0.218 0.000 0.861 51 R HN 0.507 nan 8.270 nan 0.000 0.440 52 N N 0.226 118.905 118.700 -0.035 0.000 2.920 52 N HA 0.025 4.763 4.740 -0.003 0.000 0.310 52 N C -1.359 174.166 175.510 0.024 0.000 1.384 52 N CA -0.352 52.695 53.050 -0.004 0.000 1.083 52 N CB 1.083 39.567 38.487 -0.005 0.000 1.389 52 N HN 0.120 nan 8.380 nan 0.000 0.521 53 S N -1.371 114.362 115.700 0.055 0.000 2.536 53 S HA 0.571 5.040 4.470 -0.003 0.000 0.271 53 S C -0.868 173.835 174.600 0.172 0.000 1.134 53 S CA -0.670 57.595 58.200 0.109 0.000 0.897 53 S CB 1.324 64.617 63.200 0.155 0.000 1.094 53 S HN 0.106 nan 8.310 nan 0.000 0.473 54 T N 3.448 118.097 114.554 0.159 0.000 2.875 54 T HA 0.542 4.890 4.350 -0.003 0.000 0.284 54 T C -1.425 173.444 174.700 0.282 0.000 0.995 54 T CA -0.060 62.152 62.100 0.186 0.000 1.060 54 T CB 0.294 69.215 68.868 0.089 0.000 0.967 54 T HN 0.553 nan 8.240 nan 0.000 0.476 55 Y N 0.816 121.116 120.300 -0.000 0.000 2.387 55 Y HA 0.668 5.216 4.550 -0.003 0.000 0.336 55 Y C 0.743 176.644 175.900 0.002 0.000 1.067 55 Y CA -0.719 57.382 58.100 0.003 0.000 1.114 55 Y CB 1.817 40.280 38.460 0.006 0.000 1.208 55 Y HN 0.858 nan 8.280 nan 0.000 0.458 56 G N 1.568 110.406 108.800 0.064 0.000 3.176 56 G HA2 0.268 4.227 3.960 -0.003 0.000 0.272 56 G HA3 0.268 4.227 3.960 -0.003 0.000 0.272 56 G C 0.402 175.314 174.900 0.021 0.000 1.349 56 G CA -0.846 44.279 45.100 0.041 0.000 0.953 56 G HN 0.564 nan 8.290 nan 0.000 0.559 57 R N -0.783 119.723 120.500 0.010 0.000 2.117 57 R HA -0.123 4.216 4.340 -0.003 0.000 0.243 57 R C 2.590 178.879 176.300 -0.019 0.000 1.143 57 R CA 2.149 58.251 56.100 0.003 0.000 0.968 57 R CB -0.562 29.738 30.300 -0.000 0.000 0.863 57 R HN 0.484 nan 8.270 nan 0.000 0.444 58 A N 0.468 123.265 122.820 -0.038 0.000 1.986 58 A HA -0.220 4.098 4.320 -0.003 0.000 0.220 58 A C 1.946 179.474 177.584 -0.092 0.000 1.171 58 A CA 1.566 53.568 52.037 -0.060 0.000 0.640 58 A CB -0.332 18.628 19.000 -0.066 0.000 0.811 58 A HN 0.400 nan 8.150 nan 0.000 0.451 59 Q N -0.768 118.950 119.800 -0.137 0.000 2.297 59 Q HA 0.205 4.543 4.340 -0.003 0.000 0.204 59 Q C 2.086 178.049 176.000 -0.061 0.000 0.962 59 Q CA 1.220 56.903 55.803 -0.201 0.000 0.879 59 Q CB -0.507 27.911 28.738 -0.533 0.000 0.947 59 Q HN 0.660 nan 8.270 nan 0.000 0.462 60 A N 0.231 123.041 122.820 -0.017 0.000 2.067 60 A HA -0.095 4.224 4.320 -0.003 0.000 0.217 60 A C 1.591 179.163 177.584 -0.019 0.000 1.156 60 A CA 0.845 52.882 52.037 -0.001 0.000 0.683 60 A CB -0.065 18.941 19.000 0.011 0.000 0.808 60 A HN 0.304 nan 8.150 nan 0.000 0.455 61 E N -1.053 119.130 120.200 -0.028 0.000 2.385 61 E HA 0.014 4.362 4.350 -0.003 0.000 0.194 61 E C 0.235 176.818 176.600 -0.028 0.000 1.013 61 E CA 0.404 56.788 56.400 -0.027 0.000 0.866 61 E CB 0.187 29.871 29.700 -0.026 0.000 0.832 61 E HN 0.393 nan 8.360 nan 0.000 0.500 62 K N 0.351 120.732 120.400 -0.033 0.000 2.443 62 K HA 0.241 4.559 4.320 -0.003 0.000 0.252 62 K C -1.211 175.380 176.600 -0.016 0.000 0.933 62 K CA -0.419 55.852 56.287 -0.026 0.000 0.792 62 K CB 1.951 34.432 32.500 -0.031 0.000 1.185 62 K HN -0.269 nan 8.250 nan 0.000 0.425 63 S N 5.667 121.365 115.700 -0.003 0.000 2.505 63 S HA 0.291 4.759 4.470 -0.003 0.000 0.276 63 S C -2.392 172.241 174.600 0.055 0.000 1.274 63 S CA -0.926 57.289 58.200 0.026 0.000 1.053 63 S CB 0.517 63.728 63.200 0.018 0.000 0.919 63 S HN 0.500 nan 8.310 nan 0.000 0.490 64 P HA 0.216 nan 4.420 nan 0.000 0.275 64 P C 0.145 177.489 177.300 0.073 0.000 1.276 64 P CA -0.195 62.952 63.100 0.078 0.000 0.782 64 P CB 0.445 32.211 31.700 0.111 0.000 0.851 65 E N 1.861 122.087 120.200 0.043 0.000 2.160 65 E HA -0.275 4.073 4.350 -0.003 0.000 0.195 65 E C 1.759 178.375 176.600 0.027 0.000 0.991 65 E CA 1.167 57.588 56.400 0.035 0.000 0.810 65 E CB -0.046 29.667 29.700 0.022 0.000 0.742 65 E HN 0.580 nan 8.360 nan 0.000 0.466 66 Q N 0.536 120.350 119.800 0.024 0.000 2.050 66 Q HA -0.181 4.157 4.340 -0.003 0.000 0.202 66 Q C 2.177 178.176 176.000 -0.001 0.000 0.980 66 Q CA 1.198 57.010 55.803 0.015 0.000 0.840 66 Q CB 0.015 28.765 28.738 0.018 0.000 0.898 66 Q HN 0.317 nan 8.270 nan 0.000 0.424 67 L N 0.424 121.641 121.223 -0.011 0.000 2.046 67 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 67 L C 2.538 179.330 176.870 -0.129 0.000 1.077 67 L CA 0.907 55.690 54.840 -0.095 0.000 0.747 67 L CB -0.822 41.139 42.059 -0.163 0.000 0.896 67 L HN 0.318 nan 8.230 nan 0.000 0.432 68 L N 0.324 121.522 121.223 -0.042 0.000 2.043 68 L HA -0.167 4.171 4.340 -0.003 0.000 0.212 68 L C 2.788 179.658 176.870 0.001 0.000 1.075 68 L CA 1.546 56.386 54.840 0.001 0.000 0.752 68 L CB -1.363 40.729 42.059 0.056 0.000 0.891 68 L HN 0.327 nan 8.230 nan 0.000 0.432 69 G N -0.131 108.672 108.800 0.005 0.000 2.459 69 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.217 69 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.217 69 G C 1.585 176.494 174.900 0.015 0.000 1.183 69 G CA 1.057 46.164 45.100 0.013 0.000 0.776 69 G HN 0.203 nan 8.290 nan 0.000 0.552 70 V N 0.988 120.903 119.914 0.001 0.000 2.287 70 V HA -0.155 3.963 4.120 -0.003 0.000 0.248 70 V C 2.919 179.035 176.094 0.036 0.000 1.053 70 V CA 1.624 63.928 62.300 0.008 0.000 1.027 70 V CB -0.534 31.278 31.823 -0.019 0.000 0.646 70 V HN 0.330 nan 8.190 nan 0.000 0.447 71 L N -0.451 120.775 121.223 0.005 0.000 2.093 71 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 71 L C 2.639 179.565 176.870 0.094 0.000 1.085 71 L CA 1.592 56.463 54.840 0.051 0.000 0.755 71 L CB -0.517 41.523 42.059 -0.031 0.000 0.904 71 L HN 0.367 nan 8.230 nan 0.000 0.435 72 Q N 0.425 120.259 119.800 0.057 0.000 2.050 72 Q HA -0.219 4.120 4.340 -0.003 0.000 0.202 72 Q C 2.318 178.352 176.000 0.057 0.000 0.980 72 Q CA 1.647 57.481 55.803 0.051 0.000 0.840 72 Q CB -0.115 28.645 28.738 0.037 0.000 0.898 72 Q HN 0.194 nan 8.270 nan 0.000 0.424 73 R N -1.229 119.310 120.500 0.066 0.000 2.081 73 R HA -0.190 4.148 4.340 -0.003 0.000 0.235 73 R C 2.155 178.514 176.300 0.099 0.000 1.131 73 R CA 1.554 57.696 56.100 0.069 0.000 0.960 73 R CB -0.428 29.911 30.300 0.065 0.000 0.856 73 R HN 0.399 nan 8.270 nan 0.000 0.436 74 Y N 1.348 121.646 120.300 -0.004 0.000 2.145 74 Y HA -0.267 4.281 4.550 -0.003 0.000 0.286 74 Y C 2.416 178.312 175.900 -0.007 0.000 1.145 74 Y CA 1.915 60.010 58.100 -0.009 0.000 1.148 74 Y CB -0.391 38.062 38.460 -0.011 0.000 0.981 74 Y HN 0.123 nan 8.280 nan 0.000 0.507 75 Q N -0.145 119.621 119.800 -0.056 0.000 2.096 75 Q HA -0.225 4.113 4.340 -0.003 0.000 0.204 75 Q C 1.577 177.521 176.000 -0.092 0.000 0.982 75 Q CA 2.024 57.751 55.803 -0.126 0.000 0.850 75 Q CB -0.112 28.608 28.738 -0.031 0.000 0.901 75 Q HN 0.485 nan 8.270 nan 0.000 0.422 76 D N 0.562 120.949 120.400 -0.022 0.000 2.097 76 D HA -0.178 4.460 4.640 -0.003 0.000 0.195 76 D C 1.868 178.172 176.300 0.006 0.000 0.989 76 D CA 0.623 54.649 54.000 0.043 0.000 0.827 76 D CB -0.424 40.404 40.800 0.046 0.000 0.966 76 D HN 0.227 nan 8.370 nan 0.000 0.456 77 L N 1.009 122.195 121.223 -0.062 0.000 1.990 77 L HA -0.206 4.132 4.340 -0.003 0.000 0.213 77 L C 2.174 178.946 176.870 -0.163 0.000 1.072 77 L CA 1.702 56.481 54.840 -0.101 0.000 0.755 77 L CB -0.898 41.103 42.059 -0.095 0.000 0.889 77 L HN 0.141 nan 8.230 nan 0.000 0.432 78 C N -0.535 118.584 119.300 -0.302 0.000 2.413 78 C HA -0.213 4.245 4.460 -0.003 0.000 0.276 78 C C 2.756 177.703 174.990 -0.072 0.000 1.248 78 C CA 0.952 59.799 59.018 -0.286 0.000 1.742 78 C CB -1.459 26.003 27.740 -0.463 0.000 2.017 78 C HN 0.653 nan 8.230 nan 0.000 0.481 79 H N 0.822 119.809 119.070 -0.138 0.000 2.352 79 H HA -0.146 4.409 4.556 -0.002 0.000 0.299 79 H C 1.865 177.216 175.328 0.038 0.000 1.097 79 H CA 1.789 57.803 56.048 -0.057 0.000 1.311 79 H CB -0.118 29.609 29.762 -0.059 0.000 1.377 79 H HN 0.445 nan 8.280 nan 0.000 0.504 80 N N 0.354 118.959 118.700 -0.157 0.000 2.171 80 N HA -0.109 4.630 4.740 -0.003 0.000 0.184 80 N C 2.217 177.740 175.510 0.021 0.000 1.021 80 N CA 1.021 53.977 53.050 -0.157 0.000 0.854 80 N CB -0.322 38.115 38.487 -0.084 0.000 0.994 80 N HN 0.183 nan 8.380 nan 0.000 0.426 81 V N 0.962 120.897 119.914 0.035 0.000 2.295 81 V HA -0.258 3.860 4.120 -0.003 0.000 0.246 81 V C 2.059 178.268 176.094 0.191 0.000 1.049 81 V CA 1.466 63.822 62.300 0.094 0.000 1.024 81 V CB -0.799 30.921 31.823 -0.171 0.000 0.648 81 V HN 0.266 nan 8.190 nan 0.000 0.447 82 Y N 0.195 120.506 120.300 0.019 0.000 2.114 82 Y HA -0.356 4.193 4.550 -0.002 0.000 0.282 82 Y C 2.593 178.537 175.900 0.073 0.000 1.165 82 Y CA 2.287 60.416 58.100 0.050 0.000 1.148 82 Y CB -0.475 38.008 38.460 0.039 0.000 0.972 82 Y HN 0.258 nan 8.280 nan 0.000 0.504 83 C N 0.149 119.596 119.300 0.245 0.000 2.457 83 C HA -0.152 4.306 4.460 -0.003 0.000 0.278 83 C C 2.570 177.593 174.990 0.054 0.000 1.309 83 C CA 1.240 60.346 59.018 0.146 0.000 1.735 83 C CB -1.047 26.728 27.740 0.058 0.000 1.992 83 C HN 0.636 nan 8.230 nan 0.000 0.493 84 Q N 0.888 120.738 119.800 0.084 0.000 2.079 84 Q HA -0.095 4.244 4.340 -0.003 0.000 0.200 84 Q C 2.506 178.502 176.000 -0.007 0.000 0.974 84 Q CA 1.691 57.515 55.803 0.034 0.000 0.840 84 Q CB -0.356 28.469 28.738 0.145 0.000 0.898 84 Q HN 0.709 nan 8.270 nan 0.000 0.430 85 A N 1.349 124.279 122.820 0.184 0.000 1.940 85 A HA -0.226 4.093 4.320 -0.003 0.000 0.219 85 A C 1.932 179.480 177.584 -0.059 0.000 1.176 85 A CA 1.398 53.511 52.037 0.127 0.000 0.631 85 A CB -0.340 18.751 19.000 0.151 0.000 0.814 85 A HN 0.206 nan 8.150 nan 0.000 0.446 86 E N -0.502 119.622 120.200 -0.127 0.000 2.204 86 E HA -0.103 4.246 4.350 -0.003 0.000 0.194 86 E C 2.079 178.619 176.600 -0.099 0.000 0.989 86 E CA 1.445 57.760 56.400 -0.142 0.000 0.824 86 E CB -0.583 29.030 29.700 -0.145 0.000 0.756 86 E HN 0.624 nan 8.360 nan 0.000 0.477 87 T N 1.725 116.237 114.554 -0.069 0.000 2.674 87 T HA -0.094 4.254 4.350 -0.003 0.000 0.265 87 T C 2.131 176.798 174.700 -0.056 0.000 1.039 87 T CA 1.002 63.083 62.100 -0.033 0.000 1.150 87 T CB -0.228 68.633 68.868 -0.011 0.000 0.864 87 T HN 0.127 nan 8.240 nan 0.000 0.427 88 I N 0.923 121.425 120.570 -0.112 0.000 2.151 88 I HA -0.247 3.922 4.170 -0.003 0.000 0.243 88 I C 2.813 178.921 176.117 -0.014 0.000 1.080 88 I CA 1.477 62.727 61.300 -0.084 0.000 1.339 88 I CB -0.483 37.422 38.000 -0.158 0.000 1.039 88 I HN 0.163 nan 8.210 nan 0.000 0.409 89 R N 0.201 120.680 120.500 -0.035 0.000 2.105 89 R HA -0.137 4.201 4.340 -0.003 0.000 0.239 89 R C 2.330 178.604 176.300 -0.044 0.000 1.135 89 R CA 1.948 58.034 56.100 -0.024 0.000 0.967 89 R CB -0.865 29.409 30.300 -0.044 0.000 0.861 89 R HN 0.395 nan 8.270 nan 0.000 0.442 90 T N 1.042 115.535 114.554 -0.102 0.000 2.708 90 T HA -0.090 4.258 4.350 -0.003 0.000 0.266 90 T C 2.078 176.723 174.700 -0.092 0.000 1.037 90 T CA 1.346 63.337 62.100 -0.182 0.000 1.146 90 T CB -0.177 68.419 68.868 -0.452 0.000 0.865 90 T HN -0.006 nan 8.240 nan 0.000 0.435 91 V N 1.441 121.350 119.914 -0.008 0.000 2.287 91 V HA -0.170 3.949 4.120 -0.003 0.000 0.248 91 V C 2.357 178.493 176.094 0.069 0.000 1.053 91 V CA 1.590 63.938 62.300 0.080 0.000 1.027 91 V CB -0.649 31.253 31.823 0.132 0.000 0.646 91 V HN 0.483 nan 8.190 nan 0.000 0.447 92 I N 0.521 121.129 120.570 0.063 0.000 2.142 92 I HA -0.219 3.950 4.170 -0.003 0.000 0.240 92 I C 2.648 178.776 176.117 0.018 0.000 1.078 92 I CA 1.686 63.014 61.300 0.047 0.000 1.343 92 I CB -0.677 37.356 38.000 0.055 0.000 1.046 92 I HN 0.269 nan 8.210 nan 0.000 0.405 93 A N 1.214 124.039 122.820 0.009 0.000 2.015 93 A HA -0.111 4.208 4.320 -0.003 0.000 0.219 93 A C 2.243 179.830 177.584 0.006 0.000 1.163 93 A CA 1.405 53.447 52.037 0.008 0.000 0.646 93 A CB -0.906 18.096 19.000 0.003 0.000 0.806 93 A HN 0.644 nan 8.150 nan 0.000 0.448 94 I N -4.447 116.123 120.570 0.000 0.000 3.564 94 I HA 0.099 4.267 4.170 -0.003 0.000 0.294 94 I C 1.358 177.487 176.117 0.021 0.000 1.289 94 I CA 0.627 61.934 61.300 0.010 0.000 1.325 94 I CB -0.069 37.938 38.000 0.012 0.000 1.039 94 I HN 0.093 nan 8.210 nan 0.000 0.474 95 R N 0.911 121.421 120.500 0.017 0.000 2.543 95 R HA 0.452 4.791 4.340 -0.003 0.000 0.323 95 R C 0.089 176.383 176.300 -0.011 0.000 1.002 95 R CA -0.367 55.739 56.100 0.010 0.000 1.106 95 R CB 0.537 30.848 30.300 0.019 0.000 1.280 95 R HN 0.299 nan 8.270 nan 0.000 0.549 96 I N 4.294 124.857 120.570 -0.013 0.000 2.581 96 I HA 0.030 4.198 4.170 -0.003 0.000 0.285 96 I C -1.593 174.522 176.117 -0.004 0.000 1.129 96 I CA -1.416 59.868 61.300 -0.028 0.000 1.397 96 I CB 0.245 38.242 38.000 -0.004 0.000 1.399 96 I HN -0.114 nan 8.210 nan 0.000 0.537 97 P HA 0.073 nan 4.420 nan 0.000 0.279 97 P C -0.337 176.975 177.300 0.021 0.000 1.282 97 P CA -0.664 62.434 63.100 -0.004 0.000 0.788 97 P CB 0.415 32.101 31.700 -0.023 0.000 1.139 98 E N -0.067 120.148 120.200 0.025 0.000 2.708 98 E HA -0.199 4.150 4.350 -0.003 0.000 0.260 98 E C -0.286 176.352 176.600 0.065 0.000 0.937 98 E CA 0.293 56.722 56.400 0.049 0.000 0.953 98 E CB -0.078 29.641 29.700 0.032 0.000 0.915 98 E HN 0.402 nan 8.360 nan 0.000 0.487 99 H N 4.077 123.158 119.070 0.017 0.000 2.899 99 H HA 0.171 4.726 4.556 -0.003 0.000 0.303 99 H C -0.696 174.642 175.328 0.017 0.000 1.042 99 H CA 0.453 56.516 56.048 0.024 0.000 1.479 99 H CB 0.393 30.172 29.762 0.028 0.000 1.493 99 H HN 0.339 nan 8.280 nan 0.000 0.534 100 K N 3.188 123.442 120.400 -0.242 0.000 2.466 100 K HA 0.187 4.506 4.320 -0.003 0.000 0.260 100 K C -0.138 176.347 176.600 -0.193 0.000 1.011 100 K CA -1.015 55.199 56.287 -0.122 0.000 0.871 100 K CB 1.513 33.975 32.500 -0.063 0.000 1.404 100 K HN 0.506 nan 8.250 nan 0.000 0.450 101 E N 2.082 122.243 120.200 -0.066 0.000 2.335 101 E HA 0.019 4.367 4.350 -0.003 0.000 0.191 101 E C -0.679 175.896 176.600 -0.042 0.000 1.077 101 E CA 0.250 56.623 56.400 -0.045 0.000 1.010 101 E CB -0.195 29.507 29.700 0.003 0.000 1.141 101 E HN 0.593 nan 8.360 nan 0.000 0.452 102 E N -0.967 119.199 120.200 -0.056 0.000 2.396 102 E HA 0.238 4.587 4.350 -0.003 0.000 0.280 102 E C -1.026 175.546 176.600 -0.047 0.000 1.065 102 E CA -0.642 55.734 56.400 -0.040 0.000 0.831 102 E CB 0.807 30.492 29.700 -0.025 0.000 1.272 102 E HN -0.170 nan 8.360 nan 0.000 0.443 103 D N 0.661 121.038 120.400 -0.039 0.000 2.746 103 D HA -0.138 4.501 4.640 -0.003 0.000 0.236 103 D C -0.726 175.544 176.300 -0.052 0.000 1.129 103 D CA 0.877 54.853 54.000 -0.040 0.000 0.691 103 D CB -1.325 39.453 40.800 -0.036 0.000 1.077 103 D HN 0.526 nan 8.370 nan 0.000 0.432 104 N N -0.089 118.580 118.700 -0.051 0.000 2.275 104 N HA 0.218 4.957 4.740 -0.003 0.000 0.236 104 N C 1.654 177.136 175.510 -0.046 0.000 1.154 104 N CA -0.198 52.818 53.050 -0.056 0.000 0.866 104 N CB 0.173 38.627 38.487 -0.055 0.000 1.093 104 N HN 0.395 nan 8.380 nan 0.000 0.515 105 L N -0.714 120.481 121.223 -0.046 0.000 2.109 105 L HA 0.063 4.401 4.340 -0.003 0.000 0.207 105 L C 2.304 179.139 176.870 -0.058 0.000 1.086 105 L CA 1.244 56.058 54.840 -0.044 0.000 0.760 105 L CB -0.302 41.731 42.059 -0.043 0.000 0.910 105 L HN 0.182 nan 8.230 nan 0.000 0.437 106 G N -0.515 108.242 108.800 -0.072 0.000 2.408 106 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.215 106 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.215 106 G C 1.582 176.416 174.900 -0.109 0.000 1.156 106 G CA 0.591 45.637 45.100 -0.090 0.000 0.793 106 G HN 0.144 nan 8.290 nan 0.000 0.535 107 V N 1.739 121.583 119.914 -0.118 0.000 2.392 107 V HA -0.183 3.935 4.120 -0.003 0.000 0.249 107 V C 3.307 179.284 176.094 -0.195 0.000 1.059 107 V CA 2.012 64.198 62.300 -0.190 0.000 1.051 107 V CB -0.856 30.880 31.823 -0.146 0.000 0.658 107 V HN 0.455 nan 8.190 nan 0.000 0.455 108 A N -0.215 122.568 122.820 -0.062 0.000 1.933 108 A HA -0.133 4.186 4.320 -0.003 0.000 0.218 108 A C 2.382 179.963 177.584 -0.004 0.000 1.175 108 A CA 1.919 53.965 52.037 0.016 0.000 0.628 108 A CB -0.589 18.424 19.000 0.022 0.000 0.814 108 A HN 0.358 nan 8.150 nan 0.000 0.444 109 V N -0.050 119.837 119.914 -0.045 0.000 2.295 109 V HA -0.342 3.777 4.120 -0.003 0.000 0.246 109 V C 2.623 178.690 176.094 -0.046 0.000 1.049 109 V CA 2.272 64.546 62.300 -0.042 0.000 1.024 109 V CB -1.045 30.738 31.823 -0.068 0.000 0.648 109 V HN 0.638 nan 8.190 nan 0.000 0.447 110 Q N -0.867 118.869 119.800 -0.108 0.000 2.061 110 Q HA -0.237 4.101 4.340 -0.003 0.000 0.204 110 Q C 2.356 178.311 176.000 -0.075 0.000 0.984 110 Q CA 1.943 57.670 55.803 -0.127 0.000 0.846 110 Q CB -0.303 28.299 28.738 -0.226 0.000 0.902 110 Q HN 0.700 nan 8.270 nan 0.000 0.421 111 H N -0.231 118.846 119.070 0.013 0.000 2.387 111 H HA -0.031 4.523 4.556 -0.003 0.000 0.299 111 H C 2.027 177.369 175.328 0.023 0.000 1.090 111 H CA 1.359 57.418 56.048 0.019 0.000 1.332 111 H CB -0.360 29.411 29.762 0.015 0.000 1.386 111 H HN 0.341 nan 8.280 nan 0.000 0.516 112 A N 0.611 123.508 122.820 0.128 0.000 1.877 112 A HA -0.106 4.212 4.320 -0.003 0.000 0.216 112 A C 2.830 180.462 177.584 0.080 0.000 1.186 112 A CA 1.724 53.813 52.037 0.086 0.000 0.620 112 A CB -0.821 18.213 19.000 0.058 0.000 0.822 112 A HN 0.223 nan 8.150 nan 0.000 0.443 113 V N 0.024 119.982 119.914 0.073 0.000 2.427 113 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 113 V C 2.529 178.683 176.094 0.099 0.000 1.051 113 V CA 1.732 64.087 62.300 0.091 0.000 1.048 113 V CB -0.775 31.106 31.823 0.098 0.000 0.666 113 V HN 0.547 nan 8.190 nan 0.000 0.456 114 L N 0.164 121.444 121.223 0.095 0.000 2.079 114 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 114 L C 2.608 179.528 176.870 0.082 0.000 1.081 114 L CA 2.058 56.953 54.840 0.092 0.000 0.752 114 L CB -0.558 41.568 42.059 0.111 0.000 0.896 114 L HN 0.371 nan 8.230 nan 0.000 0.433 115 K N 0.806 121.257 120.400 0.085 0.000 2.057 115 K HA -0.219 4.099 4.320 -0.003 0.000 0.206 115 K C 2.169 178.805 176.600 0.060 0.000 1.050 115 K CA 1.509 57.836 56.287 0.067 0.000 0.935 115 K CB -0.138 32.401 32.500 0.064 0.000 0.715 115 K HN 0.274 nan 8.250 nan 0.000 0.439 116 I N 0.917 121.528 120.570 0.068 0.000 2.315 116 I HA -0.222 3.946 4.170 -0.003 0.000 0.248 116 I C 1.927 178.084 176.117 0.067 0.000 1.117 116 I CA 1.053 62.391 61.300 0.064 0.000 1.404 116 I CB 0.072 38.115 38.000 0.072 0.000 1.071 116 I HN 0.242 nan 8.210 nan 0.000 0.419 117 I N 0.689 121.308 120.570 0.082 0.000 2.315 117 I HA -0.272 3.897 4.170 -0.003 0.000 0.248 117 I C 1.953 178.096 176.117 0.043 0.000 1.117 117 I CA 1.055 62.404 61.300 0.082 0.000 1.404 117 I CB -0.565 37.492 38.000 0.096 0.000 1.071 117 I HN 0.221 nan 8.210 nan 0.000 0.419 118 D N 0.755 121.179 120.400 0.040 0.000 2.123 118 D HA -0.255 4.383 4.640 -0.003 0.000 0.196 118 D C 1.956 178.279 176.300 0.039 0.000 0.992 118 D CA 1.362 55.382 54.000 0.033 0.000 0.833 118 D CB -0.288 40.535 40.800 0.039 0.000 0.954 118 D HN 0.439 nan 8.370 nan 0.000 0.455 119 E N 0.166 120.390 120.200 0.040 0.000 2.058 119 E HA -0.205 4.144 4.350 -0.003 0.000 0.194 119 E C 2.145 178.762 176.600 0.028 0.000 0.997 119 E CA 0.716 57.138 56.400 0.037 0.000 0.801 119 E CB -0.156 29.564 29.700 0.033 0.000 0.746 119 E HN 0.109 nan 8.360 nan 0.000 0.450 120 L N 1.348 122.578 121.223 0.011 0.000 2.012 120 L HA -0.195 4.144 4.340 -0.003 0.000 0.210 120 L C 1.942 178.815 176.870 0.006 0.000 1.073 120 L CA 2.019 56.847 54.840 -0.019 0.000 0.748 120 L CB -0.408 41.630 42.059 -0.034 0.000 0.891 120 L HN 0.174 nan 8.230 nan 0.000 0.431 121 E N -0.711 119.503 120.200 0.024 0.000 2.046 121 E HA -0.157 4.191 4.350 -0.003 0.000 0.190 121 E C 2.130 178.811 176.600 0.135 0.000 0.982 121 E CA 1.199 57.640 56.400 0.069 0.000 0.800 121 E CB -0.022 29.651 29.700 -0.045 0.000 0.756 121 E HN 0.401 nan 8.360 nan 0.000 0.449 122 I N 1.207 121.836 120.570 0.099 0.000 2.235 122 I HA -0.143 4.025 4.170 -0.003 0.000 0.241 122 I C 2.077 178.248 176.117 0.091 0.000 1.085 122 I CA 1.422 62.786 61.300 0.107 0.000 1.378 122 I CB -0.714 37.338 38.000 0.086 0.000 1.076 122 I HN -0.008 nan 8.210 nan 0.000 0.415 123 K N 0.061 120.506 120.400 0.076 0.000 2.078 123 K HA -0.003 4.315 4.320 -0.003 0.000 0.203 123 K C 2.047 178.702 176.600 0.091 0.000 1.043 123 K CA 1.460 57.794 56.287 0.079 0.000 0.960 123 K CB -0.248 32.299 32.500 0.077 0.000 0.761 123 K HN 0.192 nan 8.250 nan 0.000 0.448 124 T N 1.854 116.453 114.554 0.075 0.000 2.777 124 T HA -0.049 4.300 4.350 -0.003 0.000 0.266 124 T C 1.717 176.462 174.700 0.076 0.000 1.040 124 T CA 1.035 63.182 62.100 0.079 0.000 1.141 124 T CB -0.063 68.790 68.868 -0.024 0.000 0.868 124 T HN 0.067 nan 8.240 nan 0.000 0.444 125 L N 0.403 121.655 121.223 0.047 0.000 2.567 125 L HA 0.303 4.641 4.340 -0.003 0.000 0.225 125 L C 1.685 178.550 176.870 -0.008 0.000 1.119 125 L CA 0.022 54.870 54.840 0.012 0.000 0.871 125 L CB -0.545 41.527 42.059 0.023 0.000 1.036 125 L HN 0.447 nan 8.230 nan 0.000 0.459 126 G N 1.152 109.978 108.800 0.042 0.000 2.395 126 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.300 126 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.300 126 G C 1.006 175.917 174.900 0.018 0.000 0.998 126 G CA 0.674 45.803 45.100 0.049 0.000 1.046 126 G HN 0.530 nan 8.290 nan 0.000 0.513 127 S N -1.224 114.508 115.700 0.052 0.000 2.461 127 S HA 0.332 4.800 4.470 -0.003 0.000 0.228 127 S C 1.602 176.334 174.600 0.220 0.000 1.005 127 S CA 0.845 59.073 58.200 0.047 0.000 0.942 127 S CB 0.364 63.605 63.200 0.068 0.000 0.776 127 S HN 1.564 nan 8.310 nan 0.000 0.514 128 G N 1.011 109.929 108.800 0.196 0.000 2.539 128 G HA2 0.398 4.357 3.960 -0.003 0.000 0.258 128 G HA3 0.398 4.357 3.960 -0.003 0.000 0.258 128 G C 0.305 175.300 174.900 0.159 0.000 1.202 128 G CA -0.546 44.652 45.100 0.163 0.000 0.851 128 G HN 0.440 nan 8.290 nan 0.000 0.556 129 E N 0.015 120.263 120.200 0.080 0.000 2.107 129 E HA -0.014 4.334 4.350 -0.003 0.000 0.191 129 E C 0.192 176.815 176.600 0.040 0.000 0.982 129 E CA 0.845 57.258 56.400 0.022 0.000 0.809 129 E CB 0.053 29.742 29.700 -0.018 0.000 0.756 129 E HN 0.397 nan 8.360 nan 0.000 0.459 130 K N 1.216 121.646 120.400 0.050 0.000 2.443 130 K HA 0.320 4.638 4.320 -0.003 0.000 0.252 130 K C -0.915 175.719 176.600 0.058 0.000 0.933 130 K CA -0.545 55.770 56.287 0.048 0.000 0.792 130 K CB 2.232 34.751 32.500 0.032 0.000 1.185 130 K HN -0.030 nan 8.250 nan 0.000 0.425 131 S N 0.696 116.431 115.700 0.059 0.000 2.584 131 S HA 0.441 4.910 4.470 -0.003 0.000 0.273 131 S C 0.649 175.274 174.600 0.042 0.000 1.311 131 S CA -0.776 57.458 58.200 0.056 0.000 1.034 131 S CB 1.307 64.540 63.200 0.056 0.000 0.939 131 S HN 0.704 nan 8.310 nan 0.000 0.513 132 G N 0.687 109.511 108.800 0.040 0.000 2.494 132 G HA2 0.343 4.301 3.960 -0.003 0.000 0.270 132 G HA3 0.343 4.301 3.960 -0.003 0.000 0.270 132 G C 1.039 175.955 174.900 0.027 0.000 1.423 132 G CA -0.212 44.907 45.100 0.032 0.000 1.055 132 G HN 1.067 nan 8.290 nan 0.000 0.536 133 S N -1.493 114.220 115.700 0.022 0.000 2.500 133 S HA -0.011 4.457 4.470 -0.003 0.000 0.239 133 S C 2.124 176.735 174.600 0.018 0.000 0.989 133 S CA 1.128 59.339 58.200 0.018 0.000 0.951 133 S CB -0.252 62.957 63.200 0.015 0.000 0.759 133 S HN 0.873 nan 8.310 nan 0.000 0.523 134 G N 0.948 109.761 108.800 0.021 0.000 2.776 134 G HA2 0.421 4.380 3.960 -0.003 0.000 0.209 134 G HA3 0.421 4.380 3.960 -0.003 0.000 0.209 134 G C 0.964 175.877 174.900 0.021 0.000 1.145 134 G CA 0.121 45.234 45.100 0.022 0.000 0.791 134 G HN 1.110 nan 8.290 nan 0.000 0.530 135 G N -0.572 108.241 108.800 0.022 0.000 2.562 135 G HA2 0.273 4.232 3.960 -0.003 0.000 0.250 135 G HA3 0.273 4.232 3.960 -0.003 0.000 0.250 135 G C 0.112 175.028 174.900 0.028 0.000 1.269 135 G CA 0.025 45.137 45.100 0.021 0.000 0.919 135 G HN 1.513 nan 8.290 nan 0.000 0.574 136 A N 0.419 123.253 122.820 0.024 0.000 2.646 136 A HA 0.774 5.093 4.320 -0.003 0.000 0.312 136 A C -0.664 176.929 177.584 0.015 0.000 1.245 136 A CA 0.091 52.147 52.037 0.031 0.000 0.755 136 A CB 1.407 20.432 19.000 0.041 0.000 1.132 136 A HN 0.751 nan 8.150 nan 0.000 0.458 137 P HA -0.001 nan 4.420 nan 0.000 0.229 137 P C 0.749 178.015 177.300 -0.056 0.000 1.160 137 P CA 0.803 63.894 63.100 -0.014 0.000 0.777 137 P CB 0.085 31.793 31.700 0.014 0.000 0.814 138 T N 1.307 115.863 114.554 0.003 0.000 2.919 138 T HA 0.181 4.529 4.350 -0.003 0.000 0.302 138 T C -1.477 173.197 174.700 -0.045 0.000 1.031 138 T CA -1.344 60.761 62.100 0.007 0.000 1.127 138 T CB 0.727 69.669 68.868 0.124 0.000 0.952 138 T HN -0.105 nan 8.240 nan 0.000 0.540 139 P HA 0.171 nan 4.420 nan 0.000 0.216 139 P C 0.123 177.370 177.300 -0.088 0.000 1.150 139 P CA 0.837 63.870 63.100 -0.112 0.000 0.837 139 P CB 0.245 31.861 31.700 -0.141 0.000 0.786 140 I N -2.397 118.158 120.570 -0.026 0.000 2.775 140 I HA 0.501 4.669 4.170 -0.003 0.000 0.295 140 I C -0.097 176.104 176.117 0.141 0.000 1.287 140 I CA -1.114 60.208 61.300 0.035 0.000 1.029 140 I CB 2.083 40.086 38.000 0.005 0.000 1.282 140 I HN -0.091 nan 8.210 nan 0.000 0.426 141 G N 3.848 112.729 108.800 0.135 0.000 2.531 141 G HA2 0.276 4.234 3.960 -0.003 0.000 0.281 141 G HA3 0.276 4.234 3.960 -0.003 0.000 0.281 141 G C 0.397 175.301 174.900 0.006 0.000 1.382 141 G CA -0.445 44.705 45.100 0.084 0.000 1.045 141 G HN 0.710 nan 8.290 nan 0.000 0.533 142 M N -1.036 118.409 119.600 -0.258 0.000 2.202 142 M HA 0.027 4.506 4.480 -0.003 0.000 0.262 142 M C 0.640 176.614 176.300 -0.543 0.000 1.063 142 M CA 1.465 56.435 55.300 -0.549 0.000 1.097 142 M CB -0.271 31.749 32.600 -0.966 0.000 1.382 142 M HN 0.447 nan 8.290 nan 0.000 0.413 143 Y N -0.599 119.734 120.300 0.055 0.000 2.883 143 Y HA 0.558 5.107 4.550 -0.002 0.000 0.385 143 Y C 1.352 177.318 175.900 0.111 0.000 1.067 143 Y CA -0.312 57.821 58.100 0.055 0.000 1.682 143 Y CB -0.813 37.666 38.460 0.032 0.000 1.606 143 Y HN 0.227 nan 8.280 nan 0.000 0.508 144 A N 0.022 122.964 122.820 0.203 0.000 1.975 144 A HA -0.054 4.264 4.320 -0.003 0.000 0.215 144 A C 1.958 179.675 177.584 0.222 0.000 1.170 144 A CA 0.725 52.927 52.037 0.275 0.000 0.656 144 A CB -0.209 18.973 19.000 0.303 0.000 0.821 144 A HN 0.516 nan 8.150 nan 0.000 0.449 145 L N 0.427 121.747 121.223 0.160 0.000 2.017 145 L HA -0.122 4.217 4.340 -0.003 0.000 0.208 145 L C 2.444 179.384 176.870 0.117 0.000 1.073 145 L CA 2.438 57.353 54.840 0.124 0.000 0.745 145 L CB -0.928 41.191 42.059 0.100 0.000 0.894 145 L HN 0.531 nan 8.230 nan 0.000 0.432 146 R N -0.453 120.120 120.500 0.120 0.000 2.096 146 R HA -0.158 4.180 4.340 -0.003 0.000 0.235 146 R C 2.125 178.467 176.300 0.070 0.000 1.127 146 R CA 1.597 57.747 56.100 0.083 0.000 0.968 146 R CB -0.213 30.140 30.300 0.087 0.000 0.861 146 R HN 0.494 nan 8.270 nan 0.000 0.440 147 E N -0.713 119.569 120.200 0.138 0.000 2.058 147 E HA -0.264 4.084 4.350 -0.003 0.000 0.194 147 E C 1.701 178.310 176.600 0.015 0.000 0.997 147 E CA 1.612 58.119 56.400 0.179 0.000 0.801 147 E CB -0.317 29.618 29.700 0.392 0.000 0.746 147 E HN 0.398 nan 8.360 nan 0.000 0.450 148 Y N 1.557 121.581 120.300 -0.459 0.000 2.114 148 Y HA -0.224 4.325 4.550 -0.002 0.000 0.284 148 Y C 2.005 177.646 175.900 -0.432 0.000 1.143 148 Y CA 1.547 59.037 58.100 -1.016 0.000 1.135 148 Y CB -0.429 37.397 38.460 -1.057 0.000 0.980 148 Y HN -0.061 nan 8.280 nan 0.000 0.499 149 L N -0.767 120.242 121.223 -0.357 0.000 2.079 149 L HA -0.233 4.106 4.340 -0.003 0.000 0.210 149 L C 2.825 179.552 176.870 -0.238 0.000 1.081 149 L CA 1.663 56.303 54.840 -0.333 0.000 0.752 149 L CB -0.934 41.051 42.059 -0.124 0.000 0.896 149 L HN 0.263 nan 8.230 nan 0.000 0.433 150 S N -0.289 115.325 115.700 -0.143 0.000 2.368 150 S HA -0.152 4.316 4.470 -0.003 0.000 0.224 150 S C 2.154 176.701 174.600 -0.088 0.000 1.029 150 S CA 1.189 59.339 58.200 -0.083 0.000 0.988 150 S CB -0.081 63.105 63.200 -0.023 0.000 0.838 150 S HN 0.429 nan 8.310 nan 0.000 0.462 151 A N 1.521 124.283 122.820 -0.097 0.000 1.902 151 A HA -0.048 4.271 4.320 -0.003 0.000 0.217 151 A C 2.263 179.781 177.584 -0.110 0.000 1.181 151 A CA 1.498 53.510 52.037 -0.042 0.000 0.623 151 A CB -0.677 18.379 19.000 0.094 0.000 0.818 151 A HN 0.575 nan 8.150 nan 0.000 0.443 152 R N 0.088 120.423 120.500 -0.274 0.000 2.066 152 R HA -0.120 4.218 4.340 -0.003 0.000 0.232 152 R C 2.612 178.814 176.300 -0.164 0.000 1.131 152 R CA 1.738 57.676 56.100 -0.271 0.000 0.955 152 R CB -0.266 29.716 30.300 -0.530 0.000 0.851 152 R HN 0.704 nan 8.270 nan 0.000 0.432 153 S N -0.667 114.935 115.700 -0.163 0.000 2.400 153 S HA -0.124 4.344 4.470 -0.003 0.000 0.232 153 S C 1.847 176.410 174.600 -0.062 0.000 1.025 153 S CA 1.744 59.883 58.200 -0.101 0.000 0.993 153 S CB -0.444 62.701 63.200 -0.090 0.000 0.808 153 S HN 0.263 nan 8.310 nan 0.000 0.478 154 T N 2.060 116.581 114.554 -0.054 0.000 2.777 154 T HA 0.031 4.379 4.350 -0.003 0.000 0.266 154 T C 1.892 176.579 174.700 -0.021 0.000 1.040 154 T CA 1.335 63.417 62.100 -0.029 0.000 1.141 154 T CB -0.439 68.418 68.868 -0.018 0.000 0.868 154 T HN 0.313 nan 8.240 nan 0.000 0.444 155 V N 1.393 121.292 119.914 -0.024 0.000 2.379 155 V HA -0.103 4.015 4.120 -0.003 0.000 0.245 155 V C 2.419 178.508 176.094 -0.008 0.000 1.044 155 V CA 1.502 63.796 62.300 -0.009 0.000 1.036 155 V CB -0.566 31.257 31.823 -0.001 0.000 0.664 155 V HN 0.506 nan 8.190 nan 0.000 0.453 156 E N 0.155 120.342 120.200 -0.022 0.000 2.085 156 E HA -0.288 4.060 4.350 -0.003 0.000 0.194 156 E C 1.941 178.532 176.600 -0.014 0.000 0.994 156 E CA 1.730 58.120 56.400 -0.017 0.000 0.801 156 E CB -0.196 29.484 29.700 -0.034 0.000 0.743 156 E HN 0.660 nan 8.360 nan 0.000 0.453 157 D N 0.454 120.842 120.400 -0.020 0.000 2.117 157 D HA -0.136 4.503 4.640 -0.003 0.000 0.197 157 D C 1.685 177.980 176.300 -0.009 0.000 0.987 157 D CA 1.159 55.149 54.000 -0.016 0.000 0.829 157 D CB 0.202 40.991 40.800 -0.018 0.000 0.961 157 D HN -0.025 nan 8.370 nan 0.000 0.460 158 K N -0.350 120.046 120.400 -0.006 0.000 2.148 158 K HA -0.069 4.249 4.320 -0.003 0.000 0.204 158 K C 2.134 178.734 176.600 0.001 0.000 1.050 158 K CA 0.590 56.876 56.287 -0.002 0.000 0.942 158 K CB -0.012 32.488 32.500 0.000 0.000 0.724 158 K HN 0.248 nan 8.250 nan 0.000 0.446 159 L N 0.549 121.774 121.223 0.004 0.000 2.109 159 L HA -0.129 4.210 4.340 -0.003 0.000 0.207 159 L C 2.140 179.012 176.870 0.004 0.000 1.086 159 L CA 0.931 55.776 54.840 0.008 0.000 0.760 159 L CB -0.169 41.900 42.059 0.016 0.000 0.910 159 L HN 0.151 nan 8.230 nan 0.000 0.437 160 L N -1.059 120.164 121.223 -0.001 0.000 2.209 160 L HA 0.192 4.530 4.340 -0.003 0.000 0.207 160 L C 1.197 178.065 176.870 -0.004 0.000 1.094 160 L CA 0.458 55.296 54.840 -0.003 0.000 0.790 160 L CB -0.638 41.416 42.059 -0.008 0.000 0.932 160 L HN 0.401 nan 8.230 nan 0.000 0.447 173 G N 0.758 109.558 108.800 0.000 0.000 2.491 173 G HA2 0.441 4.400 3.960 -0.003 0.000 0.238 173 G HA3 0.441 4.400 3.960 -0.003 0.000 0.238 173 G C 0.731 175.633 174.900 0.003 0.000 1.277 173 G CA 0.625 45.725 45.100 0.002 0.000 0.851 173 G HN 1.147 nan 8.290 nan 0.000 0.573 174 S N 0.334 116.037 115.700 0.004 0.000 2.552 174 S HA 0.026 4.494 4.470 -0.003 0.000 0.289 174 S C 1.038 175.643 174.600 0.007 0.000 1.304 174 S CA -0.110 58.093 58.200 0.005 0.000 1.063 174 S CB 0.667 63.870 63.200 0.006 0.000 0.848 174 S HN 0.551 nan 8.310 nan 0.000 0.499 175 Q N 2.445 122.249 119.800 0.007 0.000 2.247 175 Q HA 0.150 4.489 4.340 -0.003 0.000 0.204 175 Q C 0.423 176.428 176.000 0.008 0.000 0.872 175 Q CA 0.033 55.840 55.803 0.008 0.000 0.951 175 Q CB 0.244 28.986 28.738 0.006 0.000 1.099 175 Q HN 0.670 nan 8.270 nan 0.000 0.501 176 S N 3.216 118.920 115.700 0.008 0.000 2.555 176 S HA 0.052 4.520 4.470 -0.003 0.000 0.293 176 S C -1.217 173.389 174.600 0.010 0.000 1.248 176 S CA -1.015 57.190 58.200 0.007 0.000 1.096 176 S CB 0.710 63.914 63.200 0.007 0.000 0.881 176 S HN 0.085 nan 8.310 nan 0.000 0.498 177 P HA -0.025 nan 4.420 nan 0.000 0.219 177 P C 1.225 178.529 177.300 0.007 0.000 1.150 177 P CA 0.882 63.988 63.100 0.010 0.000 0.814 177 P CB -0.034 31.671 31.700 0.007 0.000 0.787 178 S N -0.199 115.503 115.700 0.004 0.000 2.428 178 S HA -0.050 4.418 4.470 -0.003 0.000 0.230 178 S C 1.827 176.428 174.600 0.001 0.000 1.014 178 S CA 0.427 58.627 58.200 -0.000 0.000 0.957 178 S CB -0.946 62.253 63.200 -0.001 0.000 0.784 178 S HN 0.055 nan 8.310 nan 0.000 0.499 179 L N 1.383 122.610 121.223 0.007 0.000 2.093 179 L HA 0.052 4.390 4.340 -0.003 0.000 0.208 179 L C 1.955 178.835 176.870 0.017 0.000 1.085 179 L CA 1.199 56.046 54.840 0.011 0.000 0.755 179 L CB -0.447 41.619 42.059 0.012 0.000 0.904 179 L HN 0.253 nan 8.230 nan 0.000 0.435 180 L N -0.986 120.251 121.223 0.022 0.000 2.056 180 L HA -0.139 4.200 4.340 -0.003 0.000 0.207 180 L C 2.205 179.087 176.870 0.021 0.000 1.078 180 L CA 1.747 56.613 54.840 0.043 0.000 0.749 180 L CB -0.565 41.524 42.059 0.051 0.000 0.901 180 L HN 0.247 nan 8.230 nan 0.000 0.433 181 L N -0.653 120.564 121.223 -0.010 0.000 2.141 181 L HA -0.186 4.153 4.340 -0.003 0.000 0.209 181 L C 2.535 179.356 176.870 -0.080 0.000 1.094 181 L CA 1.336 56.140 54.840 -0.059 0.000 0.763 181 L CB -0.498 41.536 42.059 -0.041 0.000 0.908 181 L HN 0.437 nan 8.230 nan 0.000 0.437 182 E N 0.373 120.552 120.200 -0.035 0.000 2.110 182 E HA -0.264 4.085 4.350 -0.003 0.000 0.193 182 E C 2.221 178.812 176.600 -0.014 0.000 0.988 182 E CA 0.895 57.285 56.400 -0.018 0.000 0.804 182 E CB 0.062 29.764 29.700 0.005 0.000 0.745 182 E HN 0.283 nan 8.360 nan 0.000 0.458 183 L N 1.453 122.672 121.223 -0.007 0.000 2.012 183 L HA -0.216 4.123 4.340 -0.003 0.000 0.210 183 L C 2.559 179.400 176.870 -0.048 0.000 1.073 183 L CA 1.977 56.839 54.840 0.036 0.000 0.748 183 L CB -0.440 41.702 42.059 0.137 0.000 0.891 183 L HN 0.016 nan 8.230 nan 0.000 0.431 184 R N -1.322 118.937 120.500 -0.401 0.000 2.096 184 R HA -0.233 4.106 4.340 -0.003 0.000 0.235 184 R C 2.334 178.465 176.300 -0.282 0.000 1.127 184 R CA 1.660 57.261 56.100 -0.831 0.000 0.968 184 R CB -0.187 29.431 30.300 -1.137 0.000 0.861 184 R HN 0.408 nan 8.270 nan 0.000 0.440 185 Q N 0.565 120.278 119.800 -0.146 0.000 2.123 185 Q HA -0.028 4.311 4.340 -0.003 0.000 0.199 185 Q C 1.887 177.933 176.000 0.076 0.000 0.966 185 Q CA 1.502 57.284 55.803 -0.035 0.000 0.845 185 Q CB -0.070 28.652 28.738 -0.026 0.000 0.907 185 Q HN 0.435 nan 8.270 nan 0.000 0.439 186 I N 0.547 121.196 120.570 0.132 0.000 2.163 186 I HA -0.314 3.854 4.170 -0.003 0.000 0.243 186 I C 1.546 177.941 176.117 0.463 0.000 1.085 186 I CA 1.438 62.928 61.300 0.318 0.000 1.347 186 I CB -0.310 37.836 38.000 0.243 0.000 1.044 186 I HN 0.207 nan 8.210 nan 0.000 0.408 187 D N 1.013 121.613 120.400 0.333 0.000 2.092 187 D HA -0.191 4.448 4.640 -0.003 0.000 0.193 187 D C 2.242 178.686 176.300 0.240 0.000 0.994 187 D CA 1.779 55.984 54.000 0.342 0.000 0.828 187 D CB -0.357 40.615 40.800 0.287 0.000 0.963 187 D HN 0.371 nan 8.370 nan 0.000 0.450 188 A N 1.042 123.951 122.820 0.149 0.000 1.858 188 A HA -0.206 4.113 4.320 -0.003 0.000 0.216 188 A C 1.907 179.647 177.584 0.260 0.000 1.190 188 A CA 1.983 54.120 52.037 0.166 0.000 0.617 188 A CB -0.617 18.393 19.000 0.017 0.000 0.827 188 A HN 0.043 nan 8.150 nan 0.000 0.443 189 D N -1.137 119.362 120.400 0.165 0.000 2.144 189 D HA -0.095 4.543 4.640 -0.003 0.000 0.199 189 D C 1.535 177.796 176.300 -0.065 0.000 0.984 189 D CA 1.004 55.024 54.000 0.032 0.000 0.834 189 D CB -0.353 40.430 40.800 -0.028 0.000 0.955 189 D HN 0.485 nan 8.370 nan 0.000 0.465 190 F N 0.086 120.058 119.950 0.037 0.000 2.186 190 F HA -0.101 4.425 4.527 -0.002 0.000 0.299 190 F C 2.362 178.104 175.800 -0.098 0.000 1.090 190 F CA 0.652 58.633 58.000 -0.032 0.000 1.307 190 F CB -0.140 38.828 39.000 -0.054 0.000 1.019 190 F HN -0.081 nan 8.300 nan 0.000 0.489 191 M N -0.776 118.884 119.600 0.101 0.000 2.159 191 M HA -0.150 4.329 4.480 -0.003 0.000 0.263 191 M C 2.308 178.549 176.300 -0.098 0.000 1.063 191 M CA 1.241 56.554 55.300 0.023 0.000 1.110 191 M CB -1.358 31.318 32.600 0.127 0.000 1.374 191 M HN 0.235 nan 8.290 nan 0.000 0.411 192 L N 0.932 122.066 121.223 -0.148 0.000 1.994 192 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 192 L C 2.264 178.994 176.870 -0.232 0.000 1.071 192 L CA 1.998 56.656 54.840 -0.304 0.000 0.745 192 L CB -0.741 41.154 42.059 -0.274 0.000 0.892 192 L HN 0.193 nan 8.230 nan 0.000 0.431 193 K N -0.958 119.312 120.400 -0.217 0.000 2.074 193 K HA -0.177 4.141 4.320 -0.003 0.000 0.209 193 K C 1.932 178.384 176.600 -0.247 0.000 1.048 193 K CA 1.787 57.935 56.287 -0.232 0.000 0.926 193 K CB -0.482 31.839 32.500 -0.298 0.000 0.713 193 K HN 0.305 nan 8.250 nan 0.000 0.444 194 V N 1.868 121.630 119.914 -0.255 0.000 2.287 194 V HA -0.260 3.858 4.120 -0.003 0.000 0.248 194 V C 2.053 177.946 176.094 -0.335 0.000 1.053 194 V CA 1.820 63.883 62.300 -0.395 0.000 1.027 194 V CB -0.489 31.141 31.823 -0.322 0.000 0.646 194 V HN 0.354 nan 8.190 nan 0.000 0.447 195 E N 0.132 120.193 120.200 -0.231 0.000 2.058 195 E HA -0.227 4.122 4.350 -0.003 0.000 0.194 195 E C 2.220 178.726 176.600 -0.156 0.000 0.997 195 E CA 1.544 57.835 56.400 -0.181 0.000 0.801 195 E CB -0.262 29.328 29.700 -0.184 0.000 0.746 195 E HN 0.531 nan 8.360 nan 0.000 0.450 196 L N 0.470 121.594 121.223 -0.165 0.000 2.027 196 L HA -0.128 4.211 4.340 -0.003 0.000 0.206 196 L C 2.670 179.489 176.870 -0.086 0.000 1.074 196 L CA 0.946 55.712 54.840 -0.124 0.000 0.745 196 L CB -0.569 41.405 42.059 -0.142 0.000 0.898 196 L HN 0.116 nan 8.230 nan 0.000 0.433 197 A N 0.683 123.423 122.820 -0.134 0.000 1.877 197 A HA -0.233 4.086 4.320 -0.003 0.000 0.216 197 A C 2.485 180.065 177.584 -0.006 0.000 1.186 197 A CA 2.496 54.497 52.037 -0.059 0.000 0.620 197 A CB -1.145 17.763 19.000 -0.154 0.000 0.822 197 A HN 0.538 nan 8.150 nan 0.000 0.443 198 T N -2.779 111.700 114.554 -0.124 0.000 2.720 198 T HA -0.175 4.173 4.350 -0.003 0.000 0.268 198 T C 1.818 176.519 174.700 0.001 0.000 1.037 198 T CA 2.177 64.266 62.100 -0.018 0.000 1.144 198 T CB -1.208 67.624 68.868 -0.060 0.000 0.864 198 T HN 0.349 nan 8.240 nan 0.000 0.444 199 T N 0.798 115.345 114.554 -0.012 0.000 2.652 199 T HA -0.148 4.200 4.350 -0.003 0.000 0.267 199 T C 1.817 176.547 174.700 0.050 0.000 1.039 199 T CA 1.828 63.932 62.100 0.007 0.000 1.153 199 T CB -0.647 68.218 68.868 -0.006 0.000 0.863 199 T HN 0.626 nan 8.240 nan 0.000 0.428 200 H N 0.670 119.715 119.070 -0.042 0.000 2.353 200 H HA 0.019 4.573 4.556 -0.003 0.000 0.300 200 H C 1.997 177.310 175.328 -0.026 0.000 1.090 200 H CA 1.098 57.128 56.048 -0.030 0.000 1.327 200 H CB -0.585 29.160 29.762 -0.028 0.000 1.383 200 H HN 0.159 nan 8.280 nan 0.000 0.508 201 L N -0.228 120.976 121.223 -0.031 0.000 2.083 201 L HA -0.113 4.225 4.340 -0.003 0.000 0.209 201 L C 2.264 179.044 176.870 -0.149 0.000 1.083 201 L CA 1.727 56.504 54.840 -0.105 0.000 0.752 201 L CB -0.834 41.230 42.059 0.008 0.000 0.899 201 L HN 0.179 nan 8.230 nan 0.000 0.433 202 S N -1.114 114.530 115.700 -0.092 0.000 2.368 202 S HA -0.183 4.286 4.470 -0.003 0.000 0.225 202 S C 1.794 176.338 174.600 -0.093 0.000 1.030 202 S CA 1.692 59.839 58.200 -0.089 0.000 0.999 202 S CB -0.577 62.595 63.200 -0.046 0.000 0.844 202 S HN 0.587 nan 8.310 nan 0.000 0.459 203 T N 2.063 116.561 114.554 -0.093 0.000 2.684 203 T HA -0.113 4.235 4.350 -0.003 0.000 0.267 203 T C 1.844 176.477 174.700 -0.111 0.000 1.036 203 T CA 1.557 63.607 62.100 -0.083 0.000 1.148 203 T CB -0.327 68.499 68.868 -0.070 0.000 0.863 203 T HN 0.191 nan 8.240 nan 0.000 0.436 204 M N 1.090 120.577 119.600 -0.189 0.000 2.086 204 M HA -0.028 4.450 4.480 -0.003 0.000 0.261 204 M C 2.203 178.420 176.300 -0.137 0.000 1.067 204 M CA 1.278 56.473 55.300 -0.175 0.000 1.116 204 M CB -0.807 31.647 32.600 -0.243 0.000 1.348 204 M HN 0.069 nan 8.290 nan 0.000 0.407 205 V N 0.185 119.976 119.914 -0.206 0.000 2.287 205 V HA -0.320 3.798 4.120 -0.003 0.000 0.248 205 V C 2.429 178.503 176.094 -0.033 0.000 1.053 205 V CA 2.126 64.284 62.300 -0.237 0.000 1.027 205 V CB -0.753 30.838 31.823 -0.387 0.000 0.646 205 V HN 0.460 nan 8.190 nan 0.000 0.447 206 R N -0.037 120.446 120.500 -0.028 0.000 2.083 206 R HA -0.158 4.181 4.340 -0.003 0.000 0.237 206 R C 2.442 178.775 176.300 0.054 0.000 1.137 206 R CA 1.556 57.671 56.100 0.025 0.000 0.951 206 R CB -0.659 29.645 30.300 0.007 0.000 0.851 206 R HN 0.548 nan 8.270 nan 0.000 0.434 207 A N 0.609 123.447 122.820 0.031 0.000 1.933 207 A HA -0.117 4.201 4.320 -0.003 0.000 0.218 207 A C 2.351 179.992 177.584 0.096 0.000 1.175 207 A CA 1.409 53.476 52.037 0.050 0.000 0.628 207 A CB -0.468 18.544 19.000 0.020 0.000 0.814 207 A HN 0.129 nan 8.150 nan 0.000 0.444 208 V N 0.118 120.104 119.914 0.120 0.000 2.358 208 V HA -0.256 3.863 4.120 -0.003 0.000 0.246 208 V C 2.403 178.656 176.094 0.265 0.000 1.047 208 V CA 1.919 64.349 62.300 0.216 0.000 1.035 208 V CB -0.694 31.317 31.823 0.314 0.000 0.658 208 V HN 0.573 nan 8.190 nan 0.000 0.452 209 I N 0.709 121.431 120.570 0.254 0.000 2.127 209 I HA -0.309 3.859 4.170 -0.003 0.000 0.241 209 I C 2.458 178.709 176.117 0.223 0.000 1.075 209 I CA 2.335 63.776 61.300 0.235 0.000 1.334 209 I CB -0.560 37.554 38.000 0.189 0.000 1.040 209 I HN 0.414 nan 8.210 nan 0.000 0.405 210 N N 1.007 119.808 118.700 0.168 0.000 2.069 210 N HA -0.189 4.549 4.740 -0.003 0.000 0.191 210 N C 1.807 177.409 175.510 0.153 0.000 1.031 210 N CA 1.864 54.999 53.050 0.143 0.000 0.852 210 N CB -0.170 38.377 38.487 0.100 0.000 1.018 210 N HN 0.338 nan 8.380 nan 0.000 0.423 211 A N -0.786 122.127 122.820 0.155 0.000 1.902 211 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 211 A C 2.232 179.921 177.584 0.174 0.000 1.181 211 A CA 1.501 53.622 52.037 0.141 0.000 0.623 211 A CB -1.250 17.830 19.000 0.134 0.000 0.818 211 A HN 0.627 nan 8.150 nan 0.000 0.443 212 Y N 0.202 120.579 120.300 0.128 0.000 2.184 212 Y HA -0.069 4.479 4.550 -0.003 0.000 0.290 212 Y C 1.967 177.997 175.900 0.216 0.000 1.129 212 Y CA 1.754 59.943 58.100 0.149 0.000 1.144 212 Y CB -0.210 38.321 38.460 0.118 0.000 0.995 212 Y HN 0.187 nan 8.280 nan 0.000 0.513 213 L N -0.206 121.228 121.223 0.351 0.000 2.131 213 L HA -0.213 4.126 4.340 -0.003 0.000 0.210 213 L C 2.104 179.143 176.870 0.282 0.000 1.092 213 L CA 1.019 56.057 54.840 0.330 0.000 0.759 213 L CB -0.392 41.843 42.059 0.292 0.000 0.903 213 L HN 0.340 nan 8.230 nan 0.000 0.435 214 L N -0.804 120.512 121.223 0.155 0.000 2.418 214 L HA -0.022 4.316 4.340 -0.003 0.000 0.218 214 L C 1.428 178.286 176.870 -0.019 0.000 1.125 214 L CA 0.483 55.367 54.840 0.073 0.000 0.835 214 L CB -0.126 41.965 42.059 0.054 0.000 0.953 214 L HN 0.326 nan 8.230 nan 0.000 0.454 215 N N -0.969 117.704 118.700 -0.045 0.000 2.159 215 N HA -0.027 4.712 4.740 -0.003 0.000 0.217 215 N C 1.470 176.840 175.510 -0.233 0.000 1.223 215 N CA -0.000 52.969 53.050 -0.134 0.000 0.896 215 N CB 0.368 38.810 38.487 -0.075 0.000 1.064 215 N HN 0.466 nan 8.380 nan 0.000 0.518 216 W N 1.957 123.029 121.300 -0.379 0.000 2.374 216 W HA -0.021 4.637 4.660 -0.003 0.000 0.288 216 W C 1.040 177.391 176.519 -0.280 0.000 1.218 216 W CA 0.416 57.445 57.345 -0.527 0.000 1.245 216 W CB -0.651 28.391 29.460 -0.697 0.000 1.126 216 W HN -0.073 nan 8.180 nan 0.000 0.545 217 K N 0.757 120.578 120.400 -0.965 0.000 2.057 217 K HA -0.136 4.182 4.320 -0.003 0.000 0.206 217 K C 2.264 178.621 176.600 -0.404 0.000 1.050 217 K CA 1.539 57.281 56.287 -0.908 0.000 0.935 217 K CB -0.143 31.743 32.500 -1.023 0.000 0.715 217 K HN -0.152 nan 8.250 nan 0.000 0.439 218 K N 0.921 121.131 120.400 -0.316 0.000 2.155 218 K HA -0.038 4.280 4.320 -0.003 0.000 0.203 218 K C 2.082 178.600 176.600 -0.137 0.000 1.052 218 K CA 0.873 57.045 56.287 -0.193 0.000 0.948 218 K CB -0.203 32.200 32.500 -0.162 0.000 0.728 218 K HN 0.177 nan 8.250 nan 0.000 0.448 219 L N 0.622 121.768 121.223 -0.128 0.000 2.042 219 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 219 L C 2.187 179.044 176.870 -0.020 0.000 1.076 219 L CA 0.921 55.723 54.840 -0.064 0.000 0.749 219 L CB -0.362 41.665 42.059 -0.053 0.000 0.893 219 L HN 0.080 nan 8.230 nan 0.000 0.432 220 I N -1.215 119.353 120.570 -0.004 0.000 2.400 220 I HA -0.093 4.076 4.170 -0.003 0.000 0.248 220 I C 1.338 177.451 176.117 -0.006 0.000 1.109 220 I CA 1.143 62.466 61.300 0.039 0.000 1.425 220 I CB -0.472 37.604 38.000 0.128 0.000 1.094 220 I HN 0.315 nan 8.210 nan 0.000 0.425 221 Q N 1.650 121.416 119.800 -0.056 0.000 2.798 221 Q HA 0.217 4.556 4.340 -0.003 0.000 0.250 221 Q C -1.833 174.115 176.000 -0.087 0.000 1.006 221 Q CA -1.530 54.235 55.803 -0.064 0.000 0.759 221 Q CB 1.968 30.664 28.738 -0.070 0.000 1.201 221 Q HN 0.134 nan 8.270 nan 0.000 0.486 222 P HA -0.049 nan 4.420 nan 0.000 0.233 222 P C -0.238 177.017 177.300 -0.076 0.000 1.167 222 P CA 0.563 63.611 63.100 -0.087 0.000 0.770 222 P CB 0.495 32.142 31.700 -0.088 0.000 0.837 223 R N -0.811 119.652 120.500 -0.062 0.000 2.575 223 R HA 0.444 4.782 4.340 -0.003 0.000 0.293 223 R C -0.677 175.595 176.300 -0.046 0.000 0.983 223 R CA -0.317 55.753 56.100 -0.051 0.000 0.887 223 R CB 1.696 31.971 30.300 -0.041 0.000 1.184 223 R HN -0.235 nan 8.270 nan 0.000 0.445 224 T N 1.499 116.028 114.554 -0.042 0.000 3.149 224 T HA 0.229 4.578 4.350 -0.003 0.000 0.373 224 T C 0.377 175.066 174.700 -0.018 0.000 1.364 224 T CA -0.621 61.459 62.100 -0.033 0.000 1.110 224 T CB 1.105 69.949 68.868 -0.039 0.000 1.127 224 T HN 0.729 nan 8.240 nan 0.000 0.576 225 G N 2.332 111.122 108.800 -0.017 0.000 3.058 225 G HA2 0.453 4.411 3.960 -0.003 0.000 0.316 225 G HA3 0.453 4.411 3.960 -0.003 0.000 0.316 225 G C -0.013 174.879 174.900 -0.012 0.000 0.951 225 G CA -0.674 44.418 45.100 -0.013 0.000 1.535 225 G HN 0.606 nan 8.290 nan 0.000 0.500 226 S N 0.562 116.262 115.700 -0.000 0.000 2.756 226 S HA 0.357 4.825 4.470 -0.003 0.000 0.303 226 S C -1.340 173.252 174.600 -0.013 0.000 1.135 226 S CA -0.954 57.234 58.200 -0.019 0.000 1.066 226 S CB 2.312 65.515 63.200 0.005 0.000 1.008 226 S HN 0.228 nan 8.310 nan 0.000 0.482 227 D N 1.402 121.761 120.400 -0.068 0.000 2.347 227 D HA 0.210 4.848 4.640 -0.003 0.000 0.235 227 D C 0.710 176.940 176.300 -0.117 0.000 1.149 227 D CA -0.195 53.779 54.000 -0.043 0.000 0.850 227 D CB 0.406 41.188 40.800 -0.029 0.000 1.061 227 D HN 0.670 nan 8.370 nan 0.000 0.487 228 H N 3.159 122.221 119.070 -0.013 0.000 2.548 228 H HA 0.091 4.645 4.556 -0.003 0.000 0.265 228 H C 1.404 176.726 175.328 -0.010 0.000 0.969 228 H CA 0.370 56.411 56.048 -0.012 0.000 1.155 228 H CB 0.704 30.459 29.762 -0.013 0.000 1.394 228 H HN 0.455 nan 8.280 nan 0.000 0.570 229 M N 0.258 119.901 119.600 0.072 0.000 2.388 229 M HA 0.013 4.491 4.480 -0.003 0.000 0.265 229 M C 0.575 176.884 176.300 0.014 0.000 1.088 229 M CA 0.469 55.792 55.300 0.039 0.000 1.134 229 M CB 0.661 33.277 32.600 0.027 0.000 1.384 229 M HN -0.143 nan 8.290 nan 0.000 0.447 230 V N -0.228 119.685 119.914 -0.003 0.000 2.713 230 V HA 0.474 4.592 4.120 -0.003 0.000 0.307 230 V C -0.017 176.064 176.094 -0.022 0.000 1.052 230 V CA -0.297 61.995 62.300 -0.013 0.000 0.967 230 V CB 1.841 33.653 31.823 -0.019 0.000 1.019 230 V HN 0.273 nan 8.190 nan 0.000 0.459 231 S N 0.000 115.690 115.700 -0.017 0.000 2.498 231 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 231 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 231 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517