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_U 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 0.000 176.605 176.600 0.009 0.000 0.988 4 K CA 0.000 56.292 56.287 0.008 0.000 0.838 4 K CB 0.000 32.504 32.500 0.007 0.000 1.064 5 R N 0.737 121.242 120.500 0.009 0.000 2.062 5 R HA -0.032 4.307 4.340 -0.001 0.000 0.229 5 R C 2.092 178.399 176.300 0.011 0.000 1.128 5 R CA 1.702 57.808 56.100 0.009 0.000 0.960 5 R CB -0.469 29.836 30.300 0.009 0.000 0.855 5 R HN 0.718 nan 8.270 nan 0.000 0.432 6 A N 1.613 124.439 122.820 0.009 0.000 1.908 6 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 6 A C 2.379 179.970 177.584 0.012 0.000 1.181 6 A CA 1.904 53.947 52.037 0.010 0.000 0.627 6 A CB -0.641 18.364 19.000 0.008 0.000 0.818 6 A HN 0.412 nan 8.150 nan 0.000 0.445 7 A N -0.633 122.194 122.820 0.012 0.000 1.968 7 A HA 0.097 4.416 4.320 -0.001 0.000 0.217 7 A C 2.120 179.715 177.584 0.017 0.000 1.169 7 A CA 1.235 53.280 52.037 0.014 0.000 0.638 7 A CB -0.481 18.526 19.000 0.012 0.000 0.812 7 A HN 0.465 nan 8.150 nan 0.000 0.446 8 L N -0.152 121.081 121.223 0.017 0.000 2.093 8 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 8 L C 2.328 179.211 176.870 0.023 0.000 1.085 8 L CA 0.647 55.498 54.840 0.019 0.000 0.755 8 L CB -0.439 41.630 42.059 0.017 0.000 0.904 8 L HN 0.321 nan 8.230 nan 0.000 0.435 9 I N 0.228 120.810 120.570 0.020 0.000 2.179 9 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 9 I C 2.731 178.864 176.117 0.028 0.000 1.088 9 I CA 1.676 62.989 61.300 0.022 0.000 1.357 9 I CB -1.268 36.743 38.000 0.017 0.000 1.051 9 I HN 0.534 nan 8.210 nan 0.000 0.409 10 Q N 0.975 120.790 119.800 0.025 0.000 2.167 10 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 10 Q C 1.619 177.639 176.000 0.034 0.000 0.970 10 Q CA 1.403 57.222 55.803 0.027 0.000 0.855 10 Q CB -0.309 28.441 28.738 0.020 0.000 0.911 10 Q HN 0.407 nan 8.270 nan 0.000 0.438 11 N N 1.356 120.076 118.700 0.034 0.000 2.084 11 N HA -0.077 4.662 4.740 -0.001 0.000 0.190 11 N C 1.985 177.532 175.510 0.062 0.000 1.030 11 N CA 1.121 54.196 53.050 0.040 0.000 0.849 11 N CB -0.402 38.106 38.487 0.035 0.000 1.012 11 N HN 0.237 nan 8.380 nan 0.000 0.423 12 L N 0.868 122.130 121.223 0.065 0.000 1.971 12 L HA -0.192 4.147 4.340 -0.001 0.000 0.215 12 L C 2.367 179.310 176.870 0.122 0.000 1.072 12 L CA 1.519 56.414 54.840 0.090 0.000 0.758 12 L CB -0.324 41.766 42.059 0.052 0.000 0.889 12 L HN 0.203 nan 8.230 nan 0.000 0.433 13 R N -0.470 120.081 120.500 0.085 0.000 2.148 13 R HA -0.137 4.202 4.340 -0.001 0.000 0.227 13 R C 1.777 178.127 176.300 0.083 0.000 1.103 13 R CA 1.165 57.318 56.100 0.087 0.000 0.983 13 R CB -0.227 30.108 30.300 0.058 0.000 0.874 13 R HN 0.414 nan 8.270 nan 0.000 0.451 14 D N -0.190 120.248 120.400 0.063 0.000 2.183 14 D HA -0.083 4.557 4.640 -0.001 0.000 0.203 14 D C 1.855 178.169 176.300 0.025 0.000 0.969 14 D CA 1.499 55.522 54.000 0.039 0.000 0.842 14 D CB 0.009 40.825 40.800 0.025 0.000 0.957 14 D HN 0.211 nan 8.370 nan 0.000 0.484 15 S N -1.055 114.676 115.700 0.050 0.000 2.470 15 S HA -0.062 4.407 4.470 -0.001 0.000 0.225 15 S C 0.465 174.965 174.600 -0.167 0.000 1.006 15 S CA 0.112 58.293 58.200 -0.032 0.000 0.934 15 S CB -0.173 63.029 63.200 0.003 0.000 0.778 15 S HN 0.141 nan 8.310 nan 0.000 0.517 16 Y N 2.983 123.286 120.300 0.005 0.000 2.686 16 Y HA 0.478 5.027 4.550 -0.001 0.000 0.331 16 Y C 0.613 176.522 175.900 0.015 0.000 0.996 16 Y CA -0.854 57.248 58.100 0.004 0.000 1.293 16 Y CB 0.988 39.450 38.460 0.004 0.000 1.092 16 Y HN 0.234 nan 8.280 nan 0.000 0.524 17 T N -2.814 111.796 114.554 0.092 0.000 2.922 17 T HA 0.225 4.574 4.350 -0.001 0.000 0.281 17 T C 1.092 175.849 174.700 0.094 0.000 1.005 17 T CA -0.727 61.422 62.100 0.082 0.000 0.982 17 T CB 1.643 70.534 68.868 0.038 0.000 1.158 17 T HN 0.438 nan 8.240 nan 0.000 0.566 18 E N 0.296 120.558 120.200 0.104 0.000 2.160 18 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 18 E C 1.904 178.556 176.600 0.088 0.000 0.991 18 E CA 1.625 58.103 56.400 0.131 0.000 0.810 18 E CB -0.729 29.045 29.700 0.123 0.000 0.742 18 E HN 0.783 nan 8.360 nan 0.000 0.466 19 T N 0.385 114.964 114.554 0.040 0.000 2.788 19 T HA -0.103 4.246 4.350 -0.001 0.000 0.268 19 T C 2.001 176.709 174.700 0.014 0.000 1.044 19 T CA 1.434 63.562 62.100 0.046 0.000 1.139 19 T CB -0.131 68.743 68.868 0.009 0.000 0.867 19 T HN 0.144 nan 8.240 nan 0.000 0.454 20 S N 1.893 117.582 115.700 -0.019 0.000 2.356 20 S HA -0.125 4.344 4.470 -0.001 0.000 0.223 20 S C 2.539 177.071 174.600 -0.114 0.000 1.032 20 S CA 1.446 59.602 58.200 -0.073 0.000 1.005 20 S CB -0.447 62.717 63.200 -0.060 0.000 0.867 20 S HN 0.739 nan 8.310 nan 0.000 0.449 21 S N 1.527 117.183 115.700 -0.073 0.000 2.387 21 S HA -0.002 4.467 4.470 -0.001 0.000 0.226 21 S C 1.626 175.973 174.600 -0.422 0.000 1.026 21 S CA 0.547 58.608 58.200 -0.232 0.000 0.972 21 S CB -0.745 62.411 63.200 -0.073 0.000 0.814 21 S HN 0.382 nan 8.310 nan 0.000 0.477 22 F N 3.491 123.233 119.950 -0.347 0.000 2.069 22 F HA 0.023 4.549 4.527 -0.001 0.000 0.298 22 F C 2.613 178.213 175.800 -0.332 0.000 1.113 22 F CA 0.677 58.474 58.000 -0.339 0.000 1.214 22 F CB -1.187 37.685 39.000 -0.214 0.000 0.978 22 F HN 0.264 nan 8.300 nan 0.000 0.474 23 A N -0.160 122.448 122.820 -0.353 0.000 1.917 23 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 23 A C 2.391 179.684 177.584 -0.485 0.000 1.182 23 A CA 2.301 54.090 52.037 -0.412 0.000 0.633 23 A CB -1.475 17.380 19.000 -0.242 0.000 0.819 23 A HN 0.297 nan 8.150 nan 0.000 0.448 24 V N 0.470 120.067 119.914 -0.529 0.000 2.295 24 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 24 V C 2.439 177.989 176.094 -0.907 0.000 1.049 24 V CA 1.773 63.636 62.300 -0.729 0.000 1.024 24 V CB -0.606 30.717 31.823 -0.832 0.000 0.648 24 V HN 0.536 nan 8.190 nan 0.000 0.447 25 I N 0.065 120.150 120.570 -0.809 0.000 2.286 25 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 25 I C 2.511 178.393 176.117 -0.390 0.000 1.115 25 I CA 1.589 62.547 61.300 -0.570 0.000 1.392 25 I CB -1.220 36.496 38.000 -0.473 0.000 1.065 25 I HN 0.486 nan 8.210 nan 0.000 0.418 26 E N 0.476 120.330 120.200 -0.576 0.000 2.077 26 E HA -0.278 4.072 4.350 -0.001 0.000 0.193 26 E C 2.032 178.483 176.600 -0.249 0.000 0.989 26 E CA 1.398 57.522 56.400 -0.459 0.000 0.800 26 E CB -0.089 29.234 29.700 -0.629 0.000 0.746 26 E HN 0.376 nan 8.360 nan 0.000 0.452 27 E N 0.537 120.583 120.200 -0.258 0.000 2.077 27 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 27 E C 1.610 178.246 176.600 0.061 0.000 0.989 27 E CA 1.226 57.555 56.400 -0.118 0.000 0.800 27 E CB -0.256 29.355 29.700 -0.148 0.000 0.746 27 E HN 0.278 nan 8.360 nan 0.000 0.452 28 W N 0.667 121.884 121.300 -0.138 0.000 2.358 28 W HA 0.095 4.754 4.660 -0.001 0.000 0.303 28 W C 2.477 178.948 176.519 -0.080 0.000 1.208 28 W CA 1.200 58.485 57.345 -0.100 0.000 1.274 28 W CB -1.352 28.050 29.460 -0.097 0.000 1.138 28 W HN 0.274 nan 8.180 nan 0.000 0.515 29 A N 0.100 123.002 122.820 0.136 0.000 1.898 29 A HA 0.059 4.379 4.320 -0.001 0.000 0.216 29 A C 2.108 179.712 177.584 0.033 0.000 1.181 29 A CA 2.538 54.614 52.037 0.065 0.000 0.620 29 A CB -1.020 17.996 19.000 0.027 0.000 0.819 29 A HN 0.106 nan 8.150 nan 0.000 0.442 30 A N -0.792 122.034 122.820 0.011 0.000 2.028 30 A HA 0.366 4.686 4.320 -0.001 0.000 0.213 30 A C 2.361 179.952 177.584 0.012 0.000 1.486 30 A CA 1.231 53.267 52.037 -0.001 0.000 0.597 30 A CB -1.480 17.504 19.000 -0.027 0.000 1.089 30 A HN 0.722 nan 8.150 nan 0.000 0.489 31 G N -1.545 107.261 108.800 0.011 0.000 2.422 31 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.218 31 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.218 31 G C 1.443 176.356 174.900 0.023 0.000 1.140 31 G CA 1.706 46.814 45.100 0.014 0.000 0.775 31 G HN 0.481 nan 8.290 nan 0.000 0.545 32 T N 1.462 116.047 114.554 0.051 0.000 2.737 32 T HA -0.020 4.329 4.350 -0.001 0.000 0.265 32 T C 2.423 177.105 174.700 -0.029 0.000 1.038 32 T CA 0.788 62.901 62.100 0.021 0.000 1.144 32 T CB -0.241 68.658 68.868 0.051 0.000 0.866 32 T HN 0.135 nan 8.240 nan 0.000 0.434 33 L N 0.940 122.151 121.223 -0.021 0.000 2.043 33 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 33 L C 2.954 179.815 176.870 -0.015 0.000 1.075 33 L CA 1.645 56.468 54.840 -0.029 0.000 0.752 33 L CB -0.557 41.496 42.059 -0.010 0.000 0.891 33 L HN 0.364 nan 8.230 nan 0.000 0.432 34 Q N 0.030 119.828 119.800 -0.004 0.000 2.119 34 Q HA -0.268 4.071 4.340 -0.001 0.000 0.201 34 Q C 2.062 178.062 176.000 -0.001 0.000 0.972 34 Q CA 1.725 57.527 55.803 -0.001 0.000 0.847 34 Q CB 0.070 28.809 28.738 0.002 0.000 0.903 34 Q HN 0.354 nan 8.270 nan 0.000 0.433 35 E N 0.845 121.044 120.200 -0.002 0.000 2.077 35 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 35 E C 1.756 178.360 176.600 0.005 0.000 0.989 35 E CA 1.544 57.945 56.400 0.002 0.000 0.800 35 E CB -0.395 29.305 29.700 0.001 0.000 0.746 35 E HN 0.535 nan 8.360 nan 0.000 0.452 36 I N 0.560 121.127 120.570 -0.005 0.000 2.118 36 I HA -0.292 3.877 4.170 -0.001 0.000 0.241 36 I C 2.505 178.629 176.117 0.012 0.000 1.070 36 I CA 1.805 63.109 61.300 0.007 0.000 1.327 36 I CB -0.390 37.597 38.000 -0.022 0.000 1.034 36 I HN 0.216 nan 8.210 nan 0.000 0.405 37 E N 1.332 121.532 120.200 -0.001 0.000 2.085 37 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 37 E C 2.147 178.749 176.600 0.002 0.000 0.994 37 E CA 1.751 58.150 56.400 -0.002 0.000 0.801 37 E CB -0.577 29.121 29.700 -0.004 0.000 0.743 37 E HN 0.432 nan 8.360 nan 0.000 0.453 38 G N 0.755 109.558 108.800 0.006 0.000 2.446 38 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 38 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 38 G C 1.693 176.601 174.900 0.013 0.000 1.168 38 G CA 1.148 46.253 45.100 0.009 0.000 0.771 38 G HN 0.360 nan 8.290 nan 0.000 0.551 39 I N 1.436 122.021 120.570 0.025 0.000 2.286 39 I HA -0.163 4.006 4.170 -0.001 0.000 0.248 39 I C 3.281 179.403 176.117 0.009 0.000 1.115 39 I CA 0.865 62.186 61.300 0.035 0.000 1.392 39 I CB -0.232 37.820 38.000 0.086 0.000 1.065 39 I HN 0.244 nan 8.210 nan 0.000 0.418 40 A N 0.993 123.812 122.820 -0.002 0.000 1.865 40 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 40 A C 2.330 179.899 177.584 -0.024 0.000 1.191 40 A CA 1.587 53.608 52.037 -0.027 0.000 0.623 40 A CB -0.380 18.605 19.000 -0.025 0.000 0.826 40 A HN 0.211 nan 8.150 nan 0.000 0.444 41 K N -0.113 120.280 120.400 -0.011 0.000 2.057 41 K HA -0.050 4.269 4.320 -0.001 0.000 0.207 41 K C 2.248 178.849 176.600 0.001 0.000 1.049 41 K CA 1.315 57.599 56.287 -0.006 0.000 0.931 41 K CB -0.844 31.656 32.500 -0.001 0.000 0.714 41 K HN 0.466 nan 8.250 nan 0.000 0.440 42 A N 1.543 124.365 122.820 0.004 0.000 1.933 42 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 42 A C 2.424 180.013 177.584 0.009 0.000 1.175 42 A CA 2.029 54.071 52.037 0.008 0.000 0.628 42 A CB -0.516 18.491 19.000 0.011 0.000 0.814 42 A HN 0.311 nan 8.150 nan 0.000 0.444 43 A N -0.116 122.702 122.820 -0.003 0.000 1.855 43 A HA 0.221 4.540 4.320 -0.001 0.000 0.215 43 A C 2.543 180.139 177.584 0.020 0.000 1.191 43 A CA 1.970 54.003 52.037 -0.006 0.000 0.613 43 A CB -1.177 17.794 19.000 -0.048 0.000 0.829 43 A HN 1.093 nan 8.150 nan 0.000 0.442 44 A N 0.040 122.856 122.820 -0.007 0.000 1.917 44 A HA -0.253 4.066 4.320 -0.001 0.000 0.219 44 A C 1.974 179.593 177.584 0.058 0.000 1.182 44 A CA 2.465 54.505 52.037 0.006 0.000 0.633 44 A CB -0.595 18.392 19.000 -0.021 0.000 0.819 44 A HN 0.632 nan 8.150 nan 0.000 0.448 45 E N 0.288 120.511 120.200 0.039 0.000 2.051 45 E HA -0.076 4.274 4.350 -0.001 0.000 0.192 45 E C 1.982 178.615 176.600 0.055 0.000 0.991 45 E CA 1.897 58.322 56.400 0.042 0.000 0.799 45 E CB -0.577 29.138 29.700 0.026 0.000 0.748 45 E HN 0.462 nan 8.360 nan 0.000 0.449 46 A N 0.518 123.371 122.820 0.055 0.000 1.933 46 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 46 A C 2.336 179.966 177.584 0.077 0.000 1.175 46 A CA 1.764 53.833 52.037 0.054 0.000 0.628 46 A CB -1.040 17.982 19.000 0.036 0.000 0.814 46 A HN 0.586 nan 8.150 nan 0.000 0.444 47 H N -0.174 118.899 119.070 0.005 0.000 2.389 47 H HA -0.089 4.466 4.556 -0.001 0.000 0.299 47 H C 2.256 177.591 175.328 0.011 0.000 1.081 47 H CA 1.712 57.764 56.048 0.006 0.000 1.345 47 H CB -0.401 29.356 29.762 -0.009 0.000 1.393 47 H HN 0.407 nan 8.280 nan 0.000 0.520 48 G N 0.459 109.329 108.800 0.116 0.000 2.418 48 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.217 48 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.217 48 G C 1.953 176.855 174.900 0.003 0.000 1.158 48 G CA 1.025 46.159 45.100 0.057 0.000 0.771 48 G HN 0.347 nan 8.290 nan 0.000 0.545 49 V N 1.150 121.073 119.914 0.014 0.000 2.287 49 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 49 V C 2.799 178.904 176.094 0.019 0.000 1.053 49 V CA 1.761 64.072 62.300 0.019 0.000 1.027 49 V CB -0.409 31.432 31.823 0.030 0.000 0.646 49 V HN 0.399 nan 8.190 nan 0.000 0.447 50 I N -0.349 120.218 120.570 -0.005 0.000 2.226 50 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 50 I C 2.729 178.803 176.117 -0.071 0.000 1.100 50 I CA 1.735 63.038 61.300 0.006 0.000 1.374 50 I CB -0.495 37.481 38.000 -0.040 0.000 1.057 50 I HN 0.208 nan 8.210 nan 0.000 0.413 51 R N 1.267 121.666 120.500 -0.169 0.000 2.105 51 R HA -0.178 4.161 4.340 -0.001 0.000 0.239 51 R C 1.253 177.519 176.300 -0.057 0.000 1.135 51 R CA 1.607 57.616 56.100 -0.152 0.000 0.967 51 R CB -0.220 29.982 30.300 -0.162 0.000 0.861 51 R HN 0.373 nan 8.270 nan 0.000 0.442 52 N N 0.595 119.282 118.700 -0.021 0.000 2.421 52 N HA 0.026 4.765 4.740 -0.001 0.000 0.201 52 N C -0.757 174.775 175.510 0.036 0.000 1.198 52 N CA 0.299 53.354 53.050 0.008 0.000 0.838 52 N CB 0.721 39.216 38.487 0.013 0.000 1.011 52 N HN 0.061 nan 8.380 nan 0.000 0.463 53 S N -0.316 115.424 115.700 0.066 0.000 2.501 53 S HA 0.400 4.869 4.470 -0.001 0.000 0.301 53 S C 0.111 174.816 174.600 0.175 0.000 1.096 53 S CA -0.621 57.668 58.200 0.148 0.000 1.063 53 S CB 2.239 65.620 63.200 0.302 0.000 1.042 53 S HN -0.005 nan 8.310 nan 0.000 0.494 54 T N 3.198 117.851 114.554 0.164 0.000 2.767 54 T HA 0.411 4.760 4.350 -0.001 0.000 0.288 54 T C -1.006 173.852 174.700 0.264 0.000 0.963 54 T CA -0.193 62.008 62.100 0.169 0.000 1.019 54 T CB 0.135 69.053 68.868 0.084 0.000 0.923 54 T HN 0.386 nan 8.240 nan 0.000 0.468 55 Y N 1.492 121.791 120.300 -0.003 0.000 2.334 55 Y HA 0.629 5.178 4.550 -0.002 0.000 0.328 55 Y C 0.856 176.755 175.900 -0.001 0.000 1.130 55 Y CA -0.607 57.493 58.100 -0.001 0.000 1.163 55 Y CB 1.412 39.873 38.460 0.001 0.000 1.207 55 Y HN 0.845 nan 8.280 nan 0.000 0.471 56 G N 1.780 110.602 108.800 0.036 0.000 3.108 56 G HA2 0.276 4.235 3.960 -0.001 0.000 0.268 56 G HA3 0.276 4.235 3.960 -0.001 0.000 0.268 56 G C 0.419 175.322 174.900 0.005 0.000 1.361 56 G CA -0.838 44.277 45.100 0.024 0.000 1.047 56 G HN 0.597 nan 8.290 nan 0.000 0.540 57 R N -0.865 119.636 120.500 0.001 0.000 2.152 57 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 57 R C 2.532 178.815 176.300 -0.027 0.000 1.117 57 R CA 1.739 57.837 56.100 -0.004 0.000 0.981 57 R CB -0.403 29.895 30.300 -0.003 0.000 0.870 57 R HN 0.475 nan 8.270 nan 0.000 0.451 58 A N 0.462 123.253 122.820 -0.047 0.000 1.972 58 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 58 A C 1.913 179.438 177.584 -0.099 0.000 1.169 58 A CA 1.291 53.288 52.037 -0.065 0.000 0.635 58 A CB -0.282 18.677 19.000 -0.069 0.000 0.810 58 A HN 0.340 nan 8.150 nan 0.000 0.446 59 Q N -0.637 119.070 119.800 -0.156 0.000 2.364 59 Q HA 0.140 4.479 4.340 -0.001 0.000 0.207 59 Q C 1.902 177.848 176.000 -0.090 0.000 0.970 59 Q CA 1.180 56.843 55.803 -0.233 0.000 0.888 59 Q CB -0.454 27.920 28.738 -0.607 0.000 0.951 59 Q HN 0.673 nan 8.270 nan 0.000 0.469 60 A N -0.342 122.454 122.820 -0.039 0.000 2.178 60 A HA 0.001 4.320 4.320 -0.001 0.000 0.211 60 A C 1.502 179.069 177.584 -0.027 0.000 1.157 60 A CA 0.386 52.414 52.037 -0.015 0.000 0.780 60 A CB 0.099 19.100 19.000 0.001 0.000 0.828 60 A HN 0.259 nan 8.150 nan 0.000 0.476 61 E N -0.582 119.597 120.200 -0.036 0.000 2.385 61 E HA 0.085 4.435 4.350 -0.001 0.000 0.194 61 E C 0.418 177.000 176.600 -0.030 0.000 1.013 61 E CA 0.421 56.803 56.400 -0.031 0.000 0.866 61 E CB 0.289 29.971 29.700 -0.031 0.000 0.832 61 E HN 0.245 nan 8.360 nan 0.000 0.500 62 K N 0.605 120.984 120.400 -0.035 0.000 2.468 62 K HA 0.315 4.635 4.320 -0.001 0.000 0.252 62 K C -1.290 175.301 176.600 -0.014 0.000 0.932 62 K CA -0.411 55.861 56.287 -0.025 0.000 0.794 62 K CB 2.112 34.594 32.500 -0.029 0.000 1.241 62 K HN -0.140 nan 8.250 nan 0.000 0.428 63 S N 4.369 120.071 115.700 0.003 0.000 2.481 63 S HA 0.215 4.685 4.470 -0.001 0.000 0.276 63 S C -2.348 172.294 174.600 0.069 0.000 1.247 63 S CA -1.063 57.161 58.200 0.040 0.000 1.053 63 S CB 0.530 63.756 63.200 0.044 0.000 0.925 63 S HN 0.386 nan 8.310 nan 0.000 0.491 64 P HA 0.095 nan 4.420 nan 0.000 0.264 64 P C 0.518 177.858 177.300 0.066 0.000 1.229 64 P CA 0.003 63.148 63.100 0.075 0.000 0.780 64 P CB 0.629 32.389 31.700 0.099 0.000 0.808 65 E N 4.044 124.267 120.200 0.038 0.000 2.153 65 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 65 E C 1.798 178.409 176.600 0.018 0.000 0.988 65 E CA 1.568 57.985 56.400 0.028 0.000 0.811 65 E CB -0.363 29.349 29.700 0.019 0.000 0.746 65 E HN 0.526 nan 8.360 nan 0.000 0.466 66 Q N -0.210 119.599 119.800 0.015 0.000 2.084 66 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 66 Q C 2.084 178.078 176.000 -0.010 0.000 0.978 66 Q CA 1.664 57.472 55.803 0.008 0.000 0.844 66 Q CB -0.077 28.669 28.738 0.013 0.000 0.898 66 Q HN 0.414 nan 8.270 nan 0.000 0.426 67 L N 0.117 121.325 121.223 -0.026 0.000 2.072 67 L HA -0.142 4.197 4.340 -0.001 0.000 0.205 67 L C 2.502 179.282 176.870 -0.150 0.000 1.079 67 L CA 0.696 55.471 54.840 -0.109 0.000 0.752 67 L CB -0.681 41.268 42.059 -0.183 0.000 0.906 67 L HN 0.297 nan 8.230 nan 0.000 0.436 68 L N 0.378 121.552 121.223 -0.081 0.000 2.043 68 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 68 L C 2.705 179.566 176.870 -0.014 0.000 1.075 68 L CA 1.571 56.393 54.840 -0.031 0.000 0.752 68 L CB -1.204 40.880 42.059 0.043 0.000 0.891 68 L HN 0.340 nan 8.230 nan 0.000 0.432 69 G N -0.614 108.183 108.800 -0.006 0.000 2.402 69 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.216 69 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.216 69 G C 1.596 176.503 174.900 0.011 0.000 1.162 69 G CA 0.779 45.883 45.100 0.008 0.000 0.777 69 G HN 0.188 nan 8.290 nan 0.000 0.539 70 V N 1.018 120.930 119.914 -0.004 0.000 2.295 70 V HA -0.151 3.968 4.120 -0.001 0.000 0.246 70 V C 2.913 179.028 176.094 0.035 0.000 1.049 70 V CA 1.584 63.889 62.300 0.007 0.000 1.024 70 V CB -0.459 31.356 31.823 -0.015 0.000 0.648 70 V HN 0.338 nan 8.190 nan 0.000 0.447 71 L N -0.468 120.757 121.223 0.005 0.000 2.093 71 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 71 L C 2.608 179.537 176.870 0.098 0.000 1.085 71 L CA 1.515 56.389 54.840 0.055 0.000 0.755 71 L CB -0.574 41.472 42.059 -0.023 0.000 0.904 71 L HN 0.345 nan 8.230 nan 0.000 0.435 72 Q N 0.508 120.343 119.800 0.059 0.000 2.084 72 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 72 Q C 2.276 178.311 176.000 0.057 0.000 0.978 72 Q CA 1.595 57.431 55.803 0.055 0.000 0.844 72 Q CB -0.050 28.712 28.738 0.040 0.000 0.898 72 Q HN 0.248 nan 8.270 nan 0.000 0.426 73 R N -1.112 119.425 120.500 0.063 0.000 2.083 73 R HA -0.198 4.142 4.340 -0.001 0.000 0.237 73 R C 2.216 178.566 176.300 0.084 0.000 1.137 73 R CA 1.654 57.791 56.100 0.063 0.000 0.951 73 R CB -0.601 29.736 30.300 0.061 0.000 0.851 73 R HN 0.386 nan 8.270 nan 0.000 0.434 74 Y N 1.551 121.848 120.300 -0.005 0.000 2.224 74 Y HA -0.259 4.290 4.550 -0.001 0.000 0.289 74 Y C 2.475 178.369 175.900 -0.011 0.000 1.146 74 Y CA 1.830 59.923 58.100 -0.011 0.000 1.182 74 Y CB -0.249 38.206 38.460 -0.010 0.000 0.983 74 Y HN 0.087 nan 8.280 nan 0.000 0.524 75 Q N -0.126 119.644 119.800 -0.050 0.000 2.079 75 Q HA -0.186 4.153 4.340 -0.001 0.000 0.200 75 Q C 1.642 177.588 176.000 -0.089 0.000 0.974 75 Q CA 1.929 57.659 55.803 -0.121 0.000 0.840 75 Q CB -0.083 28.647 28.738 -0.013 0.000 0.898 75 Q HN 0.430 nan 8.270 nan 0.000 0.430 76 D N 0.473 120.862 120.400 -0.018 0.000 2.117 76 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 76 D C 1.916 178.211 176.300 -0.009 0.000 0.987 76 D CA 0.924 54.945 54.000 0.034 0.000 0.829 76 D CB -0.257 40.565 40.800 0.036 0.000 0.961 76 D HN 0.273 nan 8.370 nan 0.000 0.460 77 L N 0.529 121.709 121.223 -0.072 0.000 1.994 77 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 77 L C 2.299 179.078 176.870 -0.152 0.000 1.071 77 L CA 1.687 56.464 54.840 -0.104 0.000 0.745 77 L CB -0.488 41.507 42.059 -0.107 0.000 0.892 77 L HN 0.032 nan 8.230 nan 0.000 0.431 78 C N -0.374 118.750 119.300 -0.293 0.000 2.401 78 C HA -0.254 4.206 4.460 -0.001 0.000 0.276 78 C C 2.657 177.618 174.990 -0.047 0.000 1.233 78 C CA 1.285 60.141 59.018 -0.271 0.000 1.753 78 C CB -1.656 25.799 27.740 -0.474 0.000 2.029 78 C HN 0.728 nan 8.230 nan 0.000 0.478 79 H N 1.074 120.064 119.070 -0.133 0.000 2.289 79 H HA -0.167 4.389 4.556 -0.001 0.000 0.296 79 H C 1.973 177.330 175.328 0.049 0.000 1.091 79 H CA 1.891 57.912 56.048 -0.045 0.000 1.274 79 H CB -0.091 29.645 29.762 -0.043 0.000 1.364 79 H HN 0.445 nan 8.280 nan 0.000 0.490 80 N N 0.356 119.019 118.700 -0.062 0.000 2.120 80 N HA -0.131 4.608 4.740 -0.001 0.000 0.188 80 N C 2.172 177.726 175.510 0.073 0.000 1.024 80 N CA 1.151 54.150 53.050 -0.085 0.000 0.852 80 N CB -0.543 37.906 38.487 -0.063 0.000 1.003 80 N HN 0.194 nan 8.380 nan 0.000 0.424 81 V N 0.828 120.788 119.914 0.077 0.000 2.343 81 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 81 V C 2.041 178.256 176.094 0.202 0.000 1.051 81 V CA 1.391 63.761 62.300 0.118 0.000 1.036 81 V CB -0.714 31.025 31.823 -0.141 0.000 0.654 81 V HN 0.270 nan 8.190 nan 0.000 0.451 82 Y N 0.338 120.668 120.300 0.050 0.000 2.097 82 Y HA -0.330 4.220 4.550 -0.001 0.000 0.282 82 Y C 2.648 178.613 175.900 0.107 0.000 1.152 82 Y CA 2.271 60.416 58.100 0.075 0.000 1.136 82 Y CB -0.570 37.926 38.460 0.060 0.000 0.975 82 Y HN 0.250 nan 8.280 nan 0.000 0.498 83 C N 0.447 119.917 119.300 0.283 0.000 2.429 83 C HA -0.219 4.240 4.460 -0.001 0.000 0.277 83 C C 2.590 177.617 174.990 0.063 0.000 1.262 83 C CA 1.463 60.579 59.018 0.164 0.000 1.733 83 C CB -1.252 26.558 27.740 0.116 0.000 2.010 83 C HN 0.641 nan 8.230 nan 0.000 0.483 84 Q N 0.792 120.645 119.800 0.089 0.000 2.084 84 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 84 Q C 2.494 178.498 176.000 0.006 0.000 0.978 84 Q CA 1.821 57.643 55.803 0.033 0.000 0.844 84 Q CB -0.342 28.465 28.738 0.114 0.000 0.898 84 Q HN 0.752 nan 8.270 nan 0.000 0.426 85 A N 1.214 124.131 122.820 0.162 0.000 1.902 85 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 85 A C 1.895 179.452 177.584 -0.046 0.000 1.181 85 A CA 1.265 53.378 52.037 0.128 0.000 0.623 85 A CB -0.316 18.768 19.000 0.140 0.000 0.818 85 A HN 0.212 nan 8.150 nan 0.000 0.443 86 E N -0.252 119.869 120.200 -0.132 0.000 2.209 86 E HA -0.137 4.213 4.350 -0.001 0.000 0.196 86 E C 2.024 178.591 176.600 -0.054 0.000 0.993 86 E CA 1.571 57.898 56.400 -0.123 0.000 0.819 86 E CB -0.705 28.912 29.700 -0.139 0.000 0.745 86 E HN 0.616 nan 8.360 nan 0.000 0.477 87 T N 1.646 116.193 114.554 -0.013 0.000 2.674 87 T HA -0.102 4.247 4.350 -0.001 0.000 0.265 87 T C 2.146 176.855 174.700 0.016 0.000 1.039 87 T CA 1.068 63.203 62.100 0.058 0.000 1.150 87 T CB -0.232 68.648 68.868 0.020 0.000 0.864 87 T HN 0.122 nan 8.240 nan 0.000 0.427 88 I N 0.805 121.338 120.570 -0.061 0.000 2.208 88 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 88 I C 2.782 178.912 176.117 0.023 0.000 1.097 88 I CA 1.357 62.636 61.300 -0.035 0.000 1.363 88 I CB -0.425 37.514 38.000 -0.101 0.000 1.051 88 I HN 0.139 nan 8.210 nan 0.000 0.413 89 R N 0.250 120.747 120.500 -0.004 0.000 2.083 89 R HA -0.144 4.195 4.340 -0.001 0.000 0.237 89 R C 2.359 178.641 176.300 -0.030 0.000 1.137 89 R CA 2.049 58.146 56.100 -0.005 0.000 0.951 89 R CB -1.005 29.278 30.300 -0.029 0.000 0.851 89 R HN 0.363 nan 8.270 nan 0.000 0.434 90 T N 1.208 115.710 114.554 -0.087 0.000 2.652 90 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 90 T C 2.098 176.739 174.700 -0.099 0.000 1.039 90 T CA 1.595 63.582 62.100 -0.189 0.000 1.153 90 T CB -0.304 68.266 68.868 -0.496 0.000 0.863 90 T HN -0.003 nan 8.240 nan 0.000 0.428 91 V N 1.372 121.289 119.914 0.005 0.000 2.282 91 V HA -0.213 3.907 4.120 -0.001 0.000 0.249 91 V C 2.371 178.506 176.094 0.069 0.000 1.057 91 V CA 1.778 64.131 62.300 0.088 0.000 1.032 91 V CB -0.659 31.252 31.823 0.147 0.000 0.645 91 V HN 0.487 nan 8.190 nan 0.000 0.447 92 I N 0.228 120.836 120.570 0.064 0.000 2.202 92 I HA -0.183 3.986 4.170 -0.001 0.000 0.242 92 I C 2.575 178.699 176.117 0.011 0.000 1.091 92 I CA 1.553 62.880 61.300 0.046 0.000 1.368 92 I CB -0.578 37.454 38.000 0.053 0.000 1.058 92 I HN 0.272 nan 8.210 nan 0.000 0.410 93 A N 1.139 123.960 122.820 0.002 0.000 2.066 93 A HA -0.062 4.258 4.320 -0.001 0.000 0.218 93 A C 2.196 179.775 177.584 -0.008 0.000 1.157 93 A CA 1.010 53.045 52.037 -0.003 0.000 0.670 93 A CB -0.827 18.171 19.000 -0.004 0.000 0.804 93 A HN 0.619 nan 8.150 nan 0.000 0.453 94 I N -4.559 116.002 120.570 -0.016 0.000 3.444 94 I HA 0.126 4.295 4.170 -0.001 0.000 0.287 94 I C 1.373 177.495 176.117 0.007 0.000 1.302 94 I CA 0.674 61.969 61.300 -0.008 0.000 1.368 94 I CB -0.075 37.917 38.000 -0.014 0.000 1.048 94 I HN 0.096 nan 8.210 nan 0.000 0.487 95 R N 0.652 121.154 120.500 0.004 0.000 2.535 95 R HA 0.458 4.797 4.340 -0.001 0.000 0.323 95 R C 0.207 176.495 176.300 -0.020 0.000 0.979 95 R CA -0.380 55.720 56.100 0.001 0.000 1.120 95 R CB 0.735 31.042 30.300 0.011 0.000 1.306 95 R HN 0.283 nan 8.270 nan 0.000 0.540 96 I N 4.665 125.220 120.570 -0.024 0.000 2.664 96 I HA 0.011 4.180 4.170 -0.001 0.000 0.284 96 I C -1.599 174.511 176.117 -0.012 0.000 1.154 96 I CA -1.152 60.125 61.300 -0.039 0.000 1.402 96 I CB 0.260 38.249 38.000 -0.017 0.000 1.395 96 I HN -0.112 nan 8.210 nan 0.000 0.545 97 P HA 0.103 nan 4.420 nan 0.000 0.279 97 P C -0.414 176.895 177.300 0.015 0.000 1.276 97 P CA -0.677 62.417 63.100 -0.009 0.000 0.801 97 P CB 0.512 32.195 31.700 -0.028 0.000 1.127 98 E N 0.293 120.505 120.200 0.021 0.000 2.708 98 E HA -0.176 4.173 4.350 -0.001 0.000 0.260 98 E C 0.096 176.732 176.600 0.059 0.000 0.937 98 E CA 0.207 56.635 56.400 0.046 0.000 0.953 98 E CB 0.042 29.759 29.700 0.030 0.000 0.915 98 E HN 0.380 nan 8.360 nan 0.000 0.487 99 H N 5.133 124.211 119.070 0.013 0.000 3.026 99 H HA 0.116 4.671 4.556 -0.001 0.000 0.289 99 H C -0.643 174.692 175.328 0.013 0.000 1.022 99 H CA 0.718 56.778 56.048 0.020 0.000 1.477 99 H CB 0.284 30.060 29.762 0.023 0.000 1.510 99 H HN 0.416 nan 8.280 nan 0.000 0.535 100 K N 3.141 123.399 120.400 -0.236 0.000 2.433 100 K HA 0.176 4.496 4.320 -0.001 0.000 0.252 100 K C 0.245 176.726 176.600 -0.197 0.000 1.015 100 K CA -0.915 55.298 56.287 -0.122 0.000 0.860 100 K CB 1.484 33.944 32.500 -0.067 0.000 1.359 100 K HN 0.480 nan 8.250 nan 0.000 0.452 101 E N 1.721 121.876 120.200 -0.074 0.000 2.419 101 E HA 0.014 4.363 4.350 -0.001 0.000 0.190 101 E C -0.441 176.132 176.600 -0.045 0.000 1.040 101 E CA 0.272 56.640 56.400 -0.053 0.000 0.900 101 E CB 0.156 29.853 29.700 -0.004 0.000 1.054 101 E HN 0.591 nan 8.360 nan 0.000 0.462 102 E N -0.520 119.646 120.200 -0.056 0.000 2.449 102 E HA 0.278 4.627 4.350 -0.001 0.000 0.278 102 E C -0.890 175.680 176.600 -0.051 0.000 0.992 102 E CA -0.708 55.666 56.400 -0.042 0.000 0.807 102 E CB 1.053 30.736 29.700 -0.029 0.000 1.350 102 E HN -0.213 nan 8.360 nan 0.000 0.462 103 D N 0.337 120.711 120.400 -0.043 0.000 2.699 103 D HA -0.144 4.495 4.640 -0.001 0.000 0.239 103 D C -0.668 175.599 176.300 -0.055 0.000 1.136 103 D CA 0.705 54.677 54.000 -0.046 0.000 0.668 103 D CB -1.337 39.436 40.800 -0.045 0.000 1.060 103 D HN 0.514 nan 8.370 nan 0.000 0.429 104 N N -0.055 118.614 118.700 -0.052 0.000 2.273 104 N HA 0.194 4.933 4.740 -0.001 0.000 0.231 104 N C 1.665 177.150 175.510 -0.042 0.000 1.134 104 N CA -0.195 52.824 53.050 -0.052 0.000 0.856 104 N CB 0.196 38.654 38.487 -0.049 0.000 1.068 104 N HN 0.409 nan 8.380 nan 0.000 0.510 105 L N -0.653 120.543 121.223 -0.045 0.000 2.072 105 L HA 0.062 4.401 4.340 -0.001 0.000 0.205 105 L C 2.349 179.186 176.870 -0.055 0.000 1.079 105 L CA 1.272 56.087 54.840 -0.042 0.000 0.752 105 L CB -0.429 41.604 42.059 -0.043 0.000 0.906 105 L HN 0.181 nan 8.230 nan 0.000 0.436 106 G N -0.488 108.270 108.800 -0.071 0.000 2.403 106 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.216 106 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.216 106 G C 1.597 176.435 174.900 -0.104 0.000 1.154 106 G CA 0.597 45.644 45.100 -0.088 0.000 0.784 106 G HN 0.146 nan 8.290 nan 0.000 0.538 107 V N 1.621 121.471 119.914 -0.107 0.000 2.380 107 V HA -0.204 3.915 4.120 -0.001 0.000 0.251 107 V C 3.291 179.291 176.094 -0.156 0.000 1.063 107 V CA 2.077 64.278 62.300 -0.166 0.000 1.055 107 V CB -0.792 30.961 31.823 -0.117 0.000 0.657 107 V HN 0.467 nan 8.190 nan 0.000 0.455 108 A N -0.316 122.480 122.820 -0.039 0.000 1.930 108 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 108 A C 2.363 179.953 177.584 0.010 0.000 1.175 108 A CA 1.771 53.827 52.037 0.033 0.000 0.627 108 A CB -0.544 18.474 19.000 0.030 0.000 0.815 108 A HN 0.357 nan 8.150 nan 0.000 0.443 109 V N 0.097 119.991 119.914 -0.033 0.000 2.287 109 V HA -0.355 3.764 4.120 -0.001 0.000 0.248 109 V C 2.611 178.681 176.094 -0.041 0.000 1.053 109 V CA 2.305 64.584 62.300 -0.035 0.000 1.027 109 V CB -1.117 30.669 31.823 -0.062 0.000 0.646 109 V HN 0.639 nan 8.190 nan 0.000 0.447 110 Q N -0.933 118.804 119.800 -0.105 0.000 2.061 110 Q HA -0.225 4.114 4.340 -0.001 0.000 0.204 110 Q C 2.356 178.312 176.000 -0.074 0.000 0.984 110 Q CA 1.836 57.563 55.803 -0.126 0.000 0.846 110 Q CB -0.290 28.314 28.738 -0.223 0.000 0.902 110 Q HN 0.703 nan 8.270 nan 0.000 0.421 111 H N -0.181 118.897 119.070 0.013 0.000 2.389 111 H HA -0.003 4.552 4.556 -0.001 0.000 0.299 111 H C 2.051 177.394 175.328 0.025 0.000 1.081 111 H CA 1.343 57.402 56.048 0.019 0.000 1.345 111 H CB -0.298 29.473 29.762 0.014 0.000 1.393 111 H HN 0.330 nan 8.280 nan 0.000 0.520 112 A N 0.611 123.510 122.820 0.133 0.000 1.902 112 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 112 A C 2.793 180.427 177.584 0.083 0.000 1.181 112 A CA 1.719 53.809 52.037 0.089 0.000 0.623 112 A CB -0.755 18.282 19.000 0.060 0.000 0.818 112 A HN 0.226 nan 8.150 nan 0.000 0.443 113 V N -0.039 119.922 119.914 0.078 0.000 2.453 113 V HA -0.184 3.935 4.120 -0.001 0.000 0.247 113 V C 2.493 178.648 176.094 0.103 0.000 1.048 113 V CA 1.583 63.940 62.300 0.094 0.000 1.049 113 V CB -0.755 31.127 31.823 0.097 0.000 0.672 113 V HN 0.541 nan 8.190 nan 0.000 0.457 114 L N 0.024 121.306 121.223 0.098 0.000 2.083 114 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 114 L C 2.597 179.520 176.870 0.089 0.000 1.083 114 L CA 1.816 56.714 54.840 0.097 0.000 0.752 114 L CB -0.569 41.560 42.059 0.116 0.000 0.899 114 L HN 0.319 nan 8.230 nan 0.000 0.433 115 K N 0.753 121.208 120.400 0.091 0.000 2.025 115 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 115 K C 2.192 178.832 176.600 0.066 0.000 1.049 115 K CA 1.364 57.695 56.287 0.072 0.000 0.933 115 K CB -0.079 32.461 32.500 0.067 0.000 0.714 115 K HN 0.231 nan 8.250 nan 0.000 0.438 116 I N 1.166 121.780 120.570 0.073 0.000 2.361 116 I HA -0.268 3.902 4.170 -0.001 0.000 0.251 116 I C 1.877 178.036 176.117 0.070 0.000 1.133 116 I CA 1.169 62.511 61.300 0.070 0.000 1.413 116 I CB 0.043 38.090 38.000 0.079 0.000 1.073 116 I HN 0.247 nan 8.210 nan 0.000 0.424 117 I N 0.499 121.119 120.570 0.084 0.000 2.286 117 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 117 I C 2.019 178.163 176.117 0.045 0.000 1.104 117 I CA 1.082 62.429 61.300 0.080 0.000 1.397 117 I CB -0.581 37.477 38.000 0.095 0.000 1.072 117 I HN 0.180 nan 8.210 nan 0.000 0.417 118 D N 1.162 121.589 120.400 0.045 0.000 2.133 118 D HA -0.205 4.434 4.640 -0.001 0.000 0.195 118 D C 2.060 178.387 176.300 0.045 0.000 0.997 118 D CA 1.417 55.442 54.000 0.041 0.000 0.840 118 D CB -0.296 40.532 40.800 0.047 0.000 0.947 118 D HN 0.479 nan 8.370 nan 0.000 0.452 119 E N 0.275 120.502 120.200 0.044 0.000 2.077 119 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 119 E C 2.216 178.830 176.600 0.024 0.000 0.989 119 E CA 0.366 56.790 56.400 0.041 0.000 0.800 119 E CB -0.198 29.528 29.700 0.042 0.000 0.746 119 E HN 0.152 nan 8.360 nan 0.000 0.452 120 L N 1.769 122.995 121.223 0.005 0.000 2.013 120 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 120 L C 1.941 178.808 176.870 -0.006 0.000 1.073 120 L CA 1.966 56.785 54.840 -0.035 0.000 0.753 120 L CB -0.260 41.769 42.059 -0.050 0.000 0.890 120 L HN 0.033 nan 8.230 nan 0.000 0.432 121 E N -0.582 119.634 120.200 0.026 0.000 2.072 121 E HA -0.153 4.196 4.350 -0.001 0.000 0.190 121 E C 2.110 178.796 176.600 0.143 0.000 0.982 121 E CA 1.250 57.704 56.400 0.089 0.000 0.803 121 E CB -0.011 29.698 29.700 0.016 0.000 0.755 121 E HN 0.462 nan 8.360 nan 0.000 0.453 122 I N 1.088 121.720 120.570 0.104 0.000 2.364 122 I HA -0.102 4.067 4.170 -0.001 0.000 0.241 122 I C 2.094 178.263 176.117 0.086 0.000 1.082 122 I CA 1.159 62.523 61.300 0.107 0.000 1.401 122 I CB -0.788 37.266 38.000 0.090 0.000 1.126 122 I HN -0.013 nan 8.210 nan 0.000 0.429 123 K N 0.446 120.889 120.400 0.072 0.000 2.005 123 K HA -0.045 4.275 4.320 -0.001 0.000 0.206 123 K C 2.083 178.730 176.600 0.078 0.000 1.044 123 K CA 1.761 58.094 56.287 0.076 0.000 0.942 123 K CB -0.294 32.254 32.500 0.080 0.000 0.727 123 K HN 0.229 nan 8.250 nan 0.000 0.439 124 T N 2.135 116.715 114.554 0.043 0.000 2.737 124 T HA -0.059 4.290 4.350 -0.001 0.000 0.265 124 T C 1.872 176.592 174.700 0.033 0.000 1.038 124 T CA 1.053 63.158 62.100 0.007 0.000 1.144 124 T CB -0.146 68.635 68.868 -0.145 0.000 0.866 124 T HN 0.074 nan 8.240 nan 0.000 0.434 125 L N 0.541 121.775 121.223 0.019 0.000 2.418 125 L HA 0.237 4.577 4.340 -0.001 0.000 0.218 125 L C 1.766 178.633 176.870 -0.006 0.000 1.125 125 L CA 0.249 55.088 54.840 -0.002 0.000 0.835 125 L CB -0.834 41.233 42.059 0.013 0.000 0.953 125 L HN 0.494 nan 8.230 nan 0.000 0.454 126 G N 1.003 109.828 108.800 0.041 0.000 2.371 126 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.299 126 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.299 126 G C 0.975 175.888 174.900 0.021 0.000 1.014 126 G CA 0.638 45.770 45.100 0.053 0.000 1.097 126 G HN 0.523 nan 8.290 nan 0.000 0.512 127 S N -1.118 114.605 115.700 0.039 0.000 2.470 127 S HA 0.344 4.813 4.470 -0.001 0.000 0.225 127 S C 1.633 176.347 174.600 0.190 0.000 1.006 127 S CA 0.816 59.023 58.200 0.011 0.000 0.934 127 S CB 0.367 63.550 63.200 -0.027 0.000 0.778 127 S HN 1.595 nan 8.310 nan 0.000 0.517 128 G N 0.930 109.834 108.800 0.174 0.000 2.569 128 G HA2 0.309 4.268 3.960 -0.001 0.000 0.249 128 G HA3 0.309 4.268 3.960 -0.001 0.000 0.249 128 G C 0.500 175.490 174.900 0.151 0.000 1.216 128 G CA -0.459 44.730 45.100 0.148 0.000 0.845 128 G HN 0.167 nan 8.290 nan 0.000 0.568 129 E N 0.263 120.509 120.200 0.076 0.000 2.152 129 E HA -0.028 4.322 4.350 -0.001 0.000 0.192 129 E C 0.455 177.077 176.600 0.036 0.000 0.983 129 E CA 1.102 57.514 56.400 0.020 0.000 0.818 129 E CB 0.149 29.836 29.700 -0.021 0.000 0.758 129 E HN 0.448 nan 8.360 nan 0.000 0.467 130 K N 0.105 120.535 120.400 0.049 0.000 2.468 130 K HA 0.349 4.668 4.320 -0.001 0.000 0.252 130 K C -0.723 175.911 176.600 0.057 0.000 0.932 130 K CA -0.366 55.949 56.287 0.047 0.000 0.794 130 K CB 2.402 34.920 32.500 0.031 0.000 1.241 130 K HN -0.216 nan 8.250 nan 0.000 0.428 131 S N 0.975 116.709 115.700 0.057 0.000 2.562 131 S HA 0.207 4.676 4.470 -0.001 0.000 0.281 131 S C 0.591 175.216 174.600 0.042 0.000 1.333 131 S CA -0.477 57.755 58.200 0.054 0.000 1.052 131 S CB 0.877 64.108 63.200 0.052 0.000 0.884 131 S HN 0.721 nan 8.310 nan 0.000 0.506 132 G N 1.141 109.966 108.800 0.041 0.000 2.570 132 G HA2 0.225 4.184 3.960 -0.001 0.000 0.276 132 G HA3 0.225 4.184 3.960 -0.001 0.000 0.276 132 G C 1.077 175.994 174.900 0.028 0.000 1.346 132 G CA -0.040 45.080 45.100 0.033 0.000 1.034 132 G HN 0.785 nan 8.290 nan 0.000 0.512 133 S N -1.691 114.023 115.700 0.023 0.000 2.515 133 S HA 0.031 4.500 4.470 -0.001 0.000 0.231 133 S C 1.996 176.607 174.600 0.019 0.000 0.987 133 S CA 0.882 59.094 58.200 0.019 0.000 0.936 133 S CB -0.013 63.196 63.200 0.015 0.000 0.766 133 S HN 0.887 nan 8.310 nan 0.000 0.528 134 G N 1.019 109.833 108.800 0.022 0.000 3.061 134 G HA2 0.447 4.407 3.960 -0.001 0.000 0.208 134 G HA3 0.447 4.407 3.960 -0.001 0.000 0.208 134 G C 0.922 175.836 174.900 0.022 0.000 1.175 134 G CA -0.029 45.084 45.100 0.022 0.000 0.812 134 G HN 1.028 nan 8.290 nan 0.000 0.523 135 G N -0.581 108.233 108.800 0.023 0.000 2.682 135 G HA2 0.229 4.188 3.960 -0.001 0.000 0.256 135 G HA3 0.229 4.188 3.960 -0.001 0.000 0.256 135 G C 0.228 175.147 174.900 0.032 0.000 1.333 135 G CA -0.070 45.044 45.100 0.024 0.000 0.904 135 G HN 1.433 nan 8.290 nan 0.000 0.569 136 A N 0.686 123.525 122.820 0.032 0.000 2.394 136 A HA 0.752 5.071 4.320 -0.001 0.000 0.333 136 A C -0.269 177.333 177.584 0.029 0.000 1.397 136 A CA -0.189 51.872 52.037 0.041 0.000 0.884 136 A CB 1.043 20.072 19.000 0.049 0.000 1.147 136 A HN 0.701 nan 8.150 nan 0.000 0.505 137 P HA -0.032 nan 4.420 nan 0.000 0.225 137 P C 0.767 178.075 177.300 0.013 0.000 1.156 137 P CA 0.821 63.928 63.100 0.012 0.000 0.787 137 P CB 0.002 31.717 31.700 0.024 0.000 0.802 138 T N 1.409 116.004 114.554 0.068 0.000 2.901 138 T HA 0.157 4.506 4.350 -0.001 0.000 0.301 138 T C -1.466 173.251 174.700 0.029 0.000 1.012 138 T CA -1.306 60.854 62.100 0.100 0.000 1.135 138 T CB 0.610 69.566 68.868 0.146 0.000 0.936 138 T HN -0.100 nan 8.240 nan 0.000 0.539 139 P HA 0.109 nan 4.420 nan 0.000 0.216 139 P C 0.210 177.461 177.300 -0.081 0.000 1.150 139 P CA 0.928 63.987 63.100 -0.068 0.000 0.843 139 P CB 0.221 31.863 31.700 -0.097 0.000 0.787 140 I N -2.708 117.839 120.570 -0.037 0.000 2.827 140 I HA 0.513 4.683 4.170 -0.001 0.000 0.298 140 I C -0.097 176.101 176.117 0.135 0.000 1.235 140 I CA -1.091 60.215 61.300 0.011 0.000 1.021 140 I CB 2.176 40.143 38.000 -0.055 0.000 1.259 140 I HN -0.084 nan 8.210 nan 0.000 0.427 141 G N 4.310 113.205 108.800 0.159 0.000 2.702 141 G HA2 0.314 4.273 3.960 -0.001 0.000 0.254 141 G HA3 0.314 4.273 3.960 -0.001 0.000 0.254 141 G C 0.561 175.501 174.900 0.066 0.000 1.380 141 G CA -0.529 44.646 45.100 0.124 0.000 1.042 141 G HN 0.610 nan 8.290 nan 0.000 0.557 142 M N -0.872 118.585 119.600 -0.239 0.000 2.080 142 M HA -0.052 4.427 4.480 -0.001 0.000 0.260 142 M C 0.811 176.825 176.300 -0.477 0.000 1.068 142 M CA 1.510 56.487 55.300 -0.539 0.000 1.109 142 M CB -0.387 31.587 32.600 -1.043 0.000 1.342 142 M HN 0.487 nan 8.290 nan 0.000 0.405 143 Y N -0.216 120.116 120.300 0.054 0.000 2.851 143 Y HA 0.292 4.842 4.550 -0.001 0.000 0.369 143 Y C 1.450 177.425 175.900 0.125 0.000 1.226 143 Y CA -0.531 57.604 58.100 0.059 0.000 1.949 143 Y CB -1.050 37.428 38.460 0.031 0.000 2.059 143 Y HN 0.158 nan 8.280 nan 0.000 0.420 144 A N 0.682 123.628 122.820 0.209 0.000 1.897 144 A HA -0.076 4.244 4.320 -0.001 0.000 0.215 144 A C 2.075 179.797 177.584 0.230 0.000 1.181 144 A CA 0.957 53.158 52.037 0.274 0.000 0.620 144 A CB -0.427 18.766 19.000 0.322 0.000 0.821 144 A HN 0.721 nan 8.150 nan 0.000 0.443 145 L N -0.951 120.373 121.223 0.168 0.000 1.970 145 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 145 L C 2.794 179.739 176.870 0.123 0.000 1.071 145 L CA 2.036 56.957 54.840 0.134 0.000 0.751 145 L CB -0.372 41.751 42.059 0.106 0.000 0.889 145 L HN 0.436 nan 8.230 nan 0.000 0.432 146 R N 0.308 120.881 120.500 0.121 0.000 2.103 146 R HA -0.217 4.123 4.340 -0.001 0.000 0.242 146 R C 2.065 178.408 176.300 0.071 0.000 1.142 146 R CA 1.799 57.949 56.100 0.083 0.000 0.960 146 R CB -0.248 30.107 30.300 0.093 0.000 0.858 146 R HN 0.407 nan 8.270 nan 0.000 0.439 147 E N -1.190 119.095 120.200 0.142 0.000 2.051 147 E HA -0.250 4.099 4.350 -0.001 0.000 0.192 147 E C 1.769 178.351 176.600 -0.031 0.000 0.991 147 E CA 1.491 57.999 56.400 0.181 0.000 0.799 147 E CB -0.370 29.579 29.700 0.415 0.000 0.748 147 E HN 0.401 nan 8.360 nan 0.000 0.449 148 Y N 1.612 121.625 120.300 -0.479 0.000 2.145 148 Y HA -0.214 4.336 4.550 -0.001 0.000 0.286 148 Y C 1.946 177.564 175.900 -0.470 0.000 1.145 148 Y CA 1.460 58.933 58.100 -1.044 0.000 1.148 148 Y CB -0.346 37.611 38.460 -0.839 0.000 0.981 148 Y HN -0.068 nan 8.280 nan 0.000 0.507 149 L N -0.882 120.131 121.223 -0.349 0.000 2.056 149 L HA -0.195 4.145 4.340 -0.001 0.000 0.207 149 L C 2.849 179.574 176.870 -0.241 0.000 1.078 149 L CA 1.608 56.254 54.840 -0.323 0.000 0.749 149 L CB -0.987 41.004 42.059 -0.114 0.000 0.901 149 L HN 0.255 nan 8.230 nan 0.000 0.433 150 S N -0.090 115.524 115.700 -0.142 0.000 2.356 150 S HA -0.202 4.267 4.470 -0.001 0.000 0.223 150 S C 2.132 176.678 174.600 -0.090 0.000 1.032 150 S CA 1.338 59.489 58.200 -0.082 0.000 1.005 150 S CB -0.125 63.062 63.200 -0.022 0.000 0.867 150 S HN 0.411 nan 8.310 nan 0.000 0.449 151 A N 1.650 124.407 122.820 -0.105 0.000 1.855 151 A HA -0.004 4.315 4.320 -0.001 0.000 0.215 151 A C 2.300 179.802 177.584 -0.137 0.000 1.191 151 A CA 1.507 53.507 52.037 -0.061 0.000 0.613 151 A CB -0.798 18.236 19.000 0.057 0.000 0.829 151 A HN 0.605 nan 8.150 nan 0.000 0.442 152 R N -0.549 119.759 120.500 -0.320 0.000 2.081 152 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 152 R C 2.529 178.712 176.300 -0.195 0.000 1.131 152 R CA 1.537 57.445 56.100 -0.319 0.000 0.960 152 R CB -0.315 29.612 30.300 -0.622 0.000 0.856 152 R HN 0.525 nan 8.270 nan 0.000 0.436 153 S N -0.602 114.984 115.700 -0.190 0.000 2.383 153 S HA -0.144 4.325 4.470 -0.001 0.000 0.229 153 S C 1.664 176.220 174.600 -0.073 0.000 1.030 153 S CA 2.009 60.139 58.200 -0.117 0.000 1.002 153 S CB -0.229 62.910 63.200 -0.101 0.000 0.829 153 S HN 0.462 nan 8.310 nan 0.000 0.467 154 T N 1.388 115.904 114.554 -0.063 0.000 2.777 154 T HA -0.031 4.318 4.350 -0.001 0.000 0.266 154 T C 1.829 176.513 174.700 -0.027 0.000 1.040 154 T CA 1.456 63.535 62.100 -0.035 0.000 1.141 154 T CB -0.405 68.450 68.868 -0.022 0.000 0.868 154 T HN 0.282 nan 8.240 nan 0.000 0.444 155 V N 1.388 121.284 119.914 -0.030 0.000 2.358 155 V HA -0.156 3.963 4.120 -0.001 0.000 0.246 155 V C 2.449 178.535 176.094 -0.014 0.000 1.047 155 V CA 1.608 63.899 62.300 -0.014 0.000 1.035 155 V CB -0.623 31.197 31.823 -0.005 0.000 0.658 155 V HN 0.518 nan 8.190 nan 0.000 0.452 156 E N 0.030 120.213 120.200 -0.029 0.000 2.033 156 E HA -0.289 4.060 4.350 -0.001 0.000 0.199 156 E C 2.080 178.669 176.600 -0.019 0.000 1.011 156 E CA 1.753 58.138 56.400 -0.025 0.000 0.815 156 E CB -0.274 29.399 29.700 -0.044 0.000 0.755 156 E HN 0.548 nan 8.360 nan 0.000 0.451 157 D N 0.342 120.727 120.400 -0.024 0.000 2.133 157 D HA -0.168 4.472 4.640 -0.001 0.000 0.195 157 D C 1.784 178.077 176.300 -0.011 0.000 0.997 157 D CA 1.200 55.189 54.000 -0.018 0.000 0.840 157 D CB -0.062 40.726 40.800 -0.020 0.000 0.947 157 D HN 0.128 nan 8.370 nan 0.000 0.452 158 K N -0.059 120.336 120.400 -0.009 0.000 2.097 158 K HA -0.027 4.292 4.320 -0.001 0.000 0.205 158 K C 2.315 178.915 176.600 -0.001 0.000 1.050 158 K CA 0.420 56.705 56.287 -0.004 0.000 0.938 158 K CB 0.021 32.520 32.500 -0.002 0.000 0.718 158 K HN 0.153 nan 8.250 nan 0.000 0.442 159 L N 0.537 121.761 121.223 0.001 0.000 2.131 159 L HA -0.104 4.235 4.340 -0.001 0.000 0.206 159 L C 2.117 178.988 176.870 0.001 0.000 1.087 159 L CA 0.794 55.637 54.840 0.005 0.000 0.767 159 L CB -0.126 41.941 42.059 0.013 0.000 0.917 159 L HN 0.134 nan 8.230 nan 0.000 0.441 160 L N -0.908 120.313 121.223 -0.004 0.000 2.209 160 L HA 0.156 4.495 4.340 -0.001 0.000 0.207 160 L C 1.249 178.116 176.870 -0.005 0.000 1.094 160 L CA 0.491 55.328 54.840 -0.006 0.000 0.790 160 L CB -0.707 41.346 42.059 -0.010 0.000 0.932 160 L HN 0.399 nan 8.230 nan 0.000 0.447 173 G N -0.295 108.505 108.800 -0.001 0.000 2.491 173 G HA2 0.475 4.435 3.960 -0.001 0.000 0.238 173 G HA3 0.475 4.435 3.960 -0.001 0.000 0.238 173 G C 0.719 175.620 174.900 0.002 0.000 1.277 173 G CA 0.950 46.050 45.100 0.001 0.000 0.851 173 G HN 1.443 nan 8.290 nan 0.000 0.573 174 S N 0.427 116.129 115.700 0.003 0.000 2.549 174 S HA 0.021 4.490 4.470 -0.001 0.000 0.286 174 S C 0.993 175.596 174.600 0.006 0.000 1.314 174 S CA -0.059 58.144 58.200 0.004 0.000 1.062 174 S CB 1.042 64.245 63.200 0.005 0.000 0.865 174 S HN 0.598 nan 8.310 nan 0.000 0.498 175 Q N 2.944 122.747 119.800 0.006 0.000 2.246 175 Q HA 0.259 4.598 4.340 -0.001 0.000 0.202 175 Q C 0.256 176.260 176.000 0.007 0.000 0.883 175 Q CA -0.028 55.779 55.803 0.007 0.000 0.952 175 Q CB 0.371 29.112 28.738 0.005 0.000 1.078 175 Q HN 0.682 nan 8.270 nan 0.000 0.493 176 S N 1.385 117.089 115.700 0.007 0.000 2.509 176 S HA 0.056 4.526 4.470 -0.001 0.000 0.287 176 S C -1.409 173.197 174.600 0.010 0.000 1.248 176 S CA -1.156 57.048 58.200 0.007 0.000 1.089 176 S CB 0.621 63.825 63.200 0.006 0.000 0.900 176 S HN 0.264 nan 8.310 nan 0.000 0.496 177 P HA -0.044 nan 4.420 nan 0.000 0.217 177 P C 1.220 178.525 177.300 0.007 0.000 1.150 177 P CA 0.963 64.069 63.100 0.010 0.000 0.832 177 P CB -0.033 31.671 31.700 0.007 0.000 0.787 178 S N -0.143 115.559 115.700 0.003 0.000 2.428 178 S HA -0.059 4.410 4.470 -0.001 0.000 0.230 178 S C 1.863 176.463 174.600 0.001 0.000 1.014 178 S CA 0.442 58.641 58.200 -0.001 0.000 0.957 178 S CB -0.985 62.214 63.200 -0.002 0.000 0.784 178 S HN 0.050 nan 8.310 nan 0.000 0.499 179 L N 1.500 122.727 121.223 0.007 0.000 2.083 179 L HA -0.013 4.326 4.340 -0.001 0.000 0.209 179 L C 1.991 178.872 176.870 0.019 0.000 1.083 179 L CA 1.346 56.193 54.840 0.011 0.000 0.752 179 L CB -0.576 41.490 42.059 0.012 0.000 0.899 179 L HN 0.227 nan 8.230 nan 0.000 0.433 180 L N -0.763 120.476 121.223 0.026 0.000 1.994 180 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 180 L C 2.317 179.202 176.870 0.024 0.000 1.071 180 L CA 1.858 56.728 54.840 0.051 0.000 0.745 180 L CB -0.699 41.395 42.059 0.058 0.000 0.892 180 L HN 0.272 nan 8.230 nan 0.000 0.431 181 L N -0.683 120.533 121.223 -0.012 0.000 2.191 181 L HA -0.224 4.115 4.340 -0.001 0.000 0.212 181 L C 2.498 179.319 176.870 -0.082 0.000 1.103 181 L CA 1.505 56.304 54.840 -0.068 0.000 0.769 181 L CB -0.594 41.436 42.059 -0.049 0.000 0.908 181 L HN 0.451 nan 8.230 nan 0.000 0.438 182 E N 0.469 120.649 120.200 -0.033 0.000 2.150 182 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 182 E C 2.211 178.806 176.600 -0.009 0.000 0.985 182 E CA 0.700 57.090 56.400 -0.017 0.000 0.814 182 E CB 0.070 29.773 29.700 0.004 0.000 0.752 182 E HN 0.306 nan 8.360 nan 0.000 0.466 183 L N 1.448 122.674 121.223 0.004 0.000 2.017 183 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 183 L C 2.526 179.394 176.870 -0.004 0.000 1.073 183 L CA 1.963 56.835 54.840 0.053 0.000 0.745 183 L CB -0.456 41.691 42.059 0.147 0.000 0.894 183 L HN 0.023 nan 8.230 nan 0.000 0.432 184 R N -1.270 119.053 120.500 -0.295 0.000 2.096 184 R HA -0.214 4.125 4.340 -0.001 0.000 0.235 184 R C 2.310 178.444 176.300 -0.277 0.000 1.127 184 R CA 1.522 57.189 56.100 -0.723 0.000 0.968 184 R CB -0.196 29.386 30.300 -1.196 0.000 0.861 184 R HN 0.398 nan 8.270 nan 0.000 0.440 185 Q N 0.484 120.199 119.800 -0.143 0.000 2.172 185 Q HA 0.007 4.346 4.340 -0.001 0.000 0.200 185 Q C 1.825 177.865 176.000 0.066 0.000 0.964 185 Q CA 1.376 57.153 55.803 -0.044 0.000 0.855 185 Q CB -0.019 28.701 28.738 -0.029 0.000 0.918 185 Q HN 0.446 nan 8.270 nan 0.000 0.444 186 I N 0.456 121.098 120.570 0.120 0.000 2.127 186 I HA -0.311 3.858 4.170 -0.001 0.000 0.241 186 I C 1.500 177.872 176.117 0.425 0.000 1.075 186 I CA 1.401 62.876 61.300 0.291 0.000 1.334 186 I CB -0.327 37.799 38.000 0.210 0.000 1.040 186 I HN 0.201 nan 8.210 nan 0.000 0.405 187 D N 1.116 121.701 120.400 0.308 0.000 2.106 187 D HA -0.213 4.426 4.640 -0.001 0.000 0.191 187 D C 2.217 178.636 176.300 0.199 0.000 0.997 187 D CA 1.849 56.033 54.000 0.307 0.000 0.834 187 D CB -0.355 40.600 40.800 0.259 0.000 0.956 187 D HN 0.385 nan 8.370 nan 0.000 0.448 188 A N 0.939 123.815 122.820 0.093 0.000 1.877 188 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 188 A C 1.904 179.613 177.584 0.209 0.000 1.186 188 A CA 1.927 53.992 52.037 0.046 0.000 0.620 188 A CB -0.580 18.343 19.000 -0.128 0.000 0.822 188 A HN 0.041 nan 8.150 nan 0.000 0.443 189 D N -0.928 119.565 120.400 0.155 0.000 2.117 189 D HA -0.109 4.531 4.640 -0.001 0.000 0.197 189 D C 1.540 177.829 176.300 -0.019 0.000 0.987 189 D CA 1.064 55.102 54.000 0.064 0.000 0.829 189 D CB -0.416 40.388 40.800 0.006 0.000 0.961 189 D HN 0.467 nan 8.370 nan 0.000 0.460 190 F N 0.154 120.139 119.950 0.060 0.000 2.216 190 F HA -0.132 4.394 4.527 -0.001 0.000 0.300 190 F C 2.360 178.120 175.800 -0.067 0.000 1.085 190 F CA 0.703 58.703 58.000 -0.000 0.000 1.326 190 F CB -0.144 38.863 39.000 0.011 0.000 1.027 190 F HN -0.060 nan 8.300 nan 0.000 0.497 191 M N -0.929 118.744 119.600 0.122 0.000 2.156 191 M HA -0.122 4.358 4.480 -0.001 0.000 0.264 191 M C 2.347 178.635 176.300 -0.021 0.000 1.067 191 M CA 1.212 56.545 55.300 0.055 0.000 1.131 191 M CB -1.376 31.306 32.600 0.136 0.000 1.368 191 M HN 0.233 nan 8.290 nan 0.000 0.416 192 L N 0.918 122.133 121.223 -0.014 0.000 2.012 192 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 192 L C 2.223 178.995 176.870 -0.164 0.000 1.073 192 L CA 1.980 56.723 54.840 -0.161 0.000 0.748 192 L CB -0.655 41.311 42.059 -0.154 0.000 0.891 192 L HN 0.195 nan 8.230 nan 0.000 0.431 193 K N -1.103 119.193 120.400 -0.173 0.000 2.063 193 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 193 K C 1.938 178.387 176.600 -0.251 0.000 1.048 193 K CA 1.673 57.829 56.287 -0.219 0.000 0.928 193 K CB -0.395 31.920 32.500 -0.308 0.000 0.713 193 K HN 0.276 nan 8.250 nan 0.000 0.442 194 V N 1.433 121.189 119.914 -0.264 0.000 2.295 194 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 194 V C 2.237 178.155 176.094 -0.295 0.000 1.049 194 V CA 1.811 63.868 62.300 -0.405 0.000 1.024 194 V CB -0.398 31.241 31.823 -0.307 0.000 0.648 194 V HN 0.372 nan 8.190 nan 0.000 0.447 195 E N -0.098 119.989 120.200 -0.190 0.000 2.097 195 E HA -0.236 4.114 4.350 -0.001 0.000 0.196 195 E C 2.151 178.676 176.600 -0.126 0.000 1.000 195 E CA 1.542 57.856 56.400 -0.144 0.000 0.804 195 E CB -0.105 29.505 29.700 -0.150 0.000 0.740 195 E HN 0.576 nan 8.360 nan 0.000 0.454 196 L N -0.238 120.902 121.223 -0.137 0.000 2.095 196 L HA -0.043 4.296 4.340 -0.001 0.000 0.204 196 L C 2.611 179.447 176.870 -0.057 0.000 1.080 196 L CA 0.815 55.597 54.840 -0.097 0.000 0.759 196 L CB -0.407 41.587 42.059 -0.108 0.000 0.914 196 L HN 0.140 nan 8.230 nan 0.000 0.439 197 A N 0.621 123.376 122.820 -0.109 0.000 1.902 197 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 197 A C 2.471 180.064 177.584 0.015 0.000 1.181 197 A CA 2.355 54.361 52.037 -0.052 0.000 0.623 197 A CB -1.062 17.818 19.000 -0.200 0.000 0.818 197 A HN 0.525 nan 8.150 nan 0.000 0.443 198 T N -2.997 111.526 114.554 -0.051 0.000 2.788 198 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 198 T C 1.807 176.516 174.700 0.016 0.000 1.044 198 T CA 2.029 64.150 62.100 0.036 0.000 1.139 198 T CB -1.027 67.851 68.868 0.018 0.000 0.867 198 T HN 0.345 nan 8.240 nan 0.000 0.454 199 T N 0.963 115.521 114.554 0.006 0.000 2.674 199 T HA -0.126 4.223 4.350 -0.001 0.000 0.265 199 T C 1.810 176.549 174.700 0.065 0.000 1.039 199 T CA 1.671 63.782 62.100 0.018 0.000 1.150 199 T CB -0.643 68.228 68.868 0.004 0.000 0.864 199 T HN 0.581 nan 8.240 nan 0.000 0.427 200 H N 1.052 120.102 119.070 -0.033 0.000 2.352 200 H HA -0.001 4.554 4.556 -0.001 0.000 0.299 200 H C 2.031 177.344 175.328 -0.024 0.000 1.097 200 H CA 1.180 57.212 56.048 -0.026 0.000 1.311 200 H CB -0.695 29.053 29.762 -0.023 0.000 1.377 200 H HN 0.203 nan 8.280 nan 0.000 0.504 201 L N -0.227 120.925 121.223 -0.120 0.000 2.093 201 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 201 L C 2.308 179.070 176.870 -0.179 0.000 1.085 201 L CA 1.727 56.452 54.840 -0.193 0.000 0.755 201 L CB -0.783 41.233 42.059 -0.073 0.000 0.904 201 L HN 0.174 nan 8.230 nan 0.000 0.435 202 S N -1.021 114.619 115.700 -0.100 0.000 2.356 202 S HA -0.185 4.284 4.470 -0.001 0.000 0.223 202 S C 1.800 176.354 174.600 -0.077 0.000 1.032 202 S CA 1.743 59.891 58.200 -0.087 0.000 1.005 202 S CB -0.600 62.576 63.200 -0.041 0.000 0.867 202 S HN 0.586 nan 8.310 nan 0.000 0.449 203 T N 2.004 116.530 114.554 -0.048 0.000 2.720 203 T HA -0.126 4.223 4.350 -0.001 0.000 0.268 203 T C 1.838 176.504 174.700 -0.057 0.000 1.037 203 T CA 1.649 63.737 62.100 -0.021 0.000 1.144 203 T CB -0.310 68.584 68.868 0.044 0.000 0.864 203 T HN 0.235 nan 8.240 nan 0.000 0.444 204 M N 0.972 120.487 119.600 -0.141 0.000 2.132 204 M HA 0.020 4.499 4.480 -0.001 0.000 0.263 204 M C 2.144 178.360 176.300 -0.140 0.000 1.065 204 M CA 1.222 56.428 55.300 -0.156 0.000 1.122 204 M CB -0.597 31.840 32.600 -0.272 0.000 1.365 204 M HN 0.046 nan 8.290 nan 0.000 0.411 205 V N 0.483 120.265 119.914 -0.220 0.000 2.332 205 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 205 V C 2.413 178.478 176.094 -0.048 0.000 1.055 205 V CA 2.108 64.246 62.300 -0.269 0.000 1.038 205 V CB -0.818 30.739 31.823 -0.443 0.000 0.651 205 V HN 0.473 nan 8.190 nan 0.000 0.450 206 R N -0.005 120.477 120.500 -0.029 0.000 2.081 206 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 206 R C 2.483 178.819 176.300 0.061 0.000 1.131 206 R CA 1.411 57.530 56.100 0.032 0.000 0.960 206 R CB -0.646 29.666 30.300 0.019 0.000 0.856 206 R HN 0.537 nan 8.270 nan 0.000 0.436 207 A N 0.829 123.674 122.820 0.041 0.000 1.883 207 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 207 A C 2.367 180.013 177.584 0.104 0.000 1.186 207 A CA 1.718 53.792 52.037 0.061 0.000 0.624 207 A CB -0.633 18.392 19.000 0.041 0.000 0.822 207 A HN 0.131 nan 8.150 nan 0.000 0.444 208 V N 0.084 120.073 119.914 0.124 0.000 2.427 208 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 208 V C 2.400 178.655 176.094 0.268 0.000 1.051 208 V CA 1.853 64.283 62.300 0.216 0.000 1.048 208 V CB -0.749 31.251 31.823 0.295 0.000 0.666 208 V HN 0.562 nan 8.190 nan 0.000 0.456 209 I N 0.845 121.566 120.570 0.252 0.000 2.163 209 I HA -0.295 3.875 4.170 -0.001 0.000 0.243 209 I C 2.459 178.711 176.117 0.226 0.000 1.085 209 I CA 2.292 63.736 61.300 0.240 0.000 1.347 209 I CB -0.532 37.584 38.000 0.193 0.000 1.044 209 I HN 0.418 nan 8.210 nan 0.000 0.408 210 N N 0.981 119.784 118.700 0.173 0.000 2.084 210 N HA -0.168 4.571 4.740 -0.001 0.000 0.190 210 N C 1.827 177.433 175.510 0.160 0.000 1.030 210 N CA 1.717 54.856 53.050 0.150 0.000 0.849 210 N CB -0.126 38.425 38.487 0.107 0.000 1.012 210 N HN 0.321 nan 8.380 nan 0.000 0.423 211 A N -0.493 122.424 122.820 0.162 0.000 1.883 211 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 211 A C 2.212 179.900 177.584 0.173 0.000 1.186 211 A CA 1.515 53.640 52.037 0.145 0.000 0.624 211 A CB -1.416 17.667 19.000 0.138 0.000 0.822 211 A HN 0.587 nan 8.150 nan 0.000 0.444 212 Y N 0.489 120.871 120.300 0.138 0.000 2.070 212 Y HA -0.211 4.339 4.550 -0.001 0.000 0.280 212 Y C 2.045 178.086 175.900 0.234 0.000 1.148 212 Y CA 2.187 60.386 58.100 0.165 0.000 1.125 212 Y CB -0.322 38.221 38.460 0.137 0.000 0.975 212 Y HN 0.213 nan 8.280 nan 0.000 0.492 213 L N -0.413 121.022 121.223 0.352 0.000 2.201 213 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 213 L C 2.195 179.233 176.870 0.279 0.000 1.105 213 L CA 0.847 55.889 54.840 0.336 0.000 0.775 213 L CB -0.427 41.811 42.059 0.298 0.000 0.913 213 L HN 0.342 nan 8.230 nan 0.000 0.440 214 L N -0.763 120.555 121.223 0.159 0.000 2.270 214 L HA -0.034 4.306 4.340 -0.001 0.000 0.210 214 L C 1.618 178.479 176.870 -0.014 0.000 1.104 214 L CA 0.669 55.556 54.840 0.078 0.000 0.804 214 L CB -0.198 41.896 42.059 0.058 0.000 0.937 214 L HN 0.341 nan 8.230 nan 0.000 0.450 215 N N -0.740 117.937 118.700 -0.039 0.000 2.184 215 N HA -0.044 4.695 4.740 -0.001 0.000 0.206 215 N C 1.578 176.947 175.510 -0.235 0.000 1.151 215 N CA 0.075 53.047 53.050 -0.130 0.000 0.878 215 N CB 0.277 38.722 38.487 -0.069 0.000 1.014 215 N HN 0.497 nan 8.380 nan 0.000 0.512 216 W N 2.366 123.440 121.300 -0.377 0.000 2.331 216 W HA -0.095 4.564 4.660 -0.001 0.000 0.291 216 W C 1.006 177.365 176.519 -0.268 0.000 1.214 216 W CA 0.483 57.520 57.345 -0.513 0.000 1.228 216 W CB -0.681 28.350 29.460 -0.715 0.000 1.135 216 W HN -0.057 nan 8.180 nan 0.000 0.537 217 K N 0.681 120.449 120.400 -1.053 0.000 2.026 217 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 217 K C 2.189 178.541 176.600 -0.414 0.000 1.048 217 K CA 1.625 57.340 56.287 -0.954 0.000 0.929 217 K CB -0.185 31.701 32.500 -1.023 0.000 0.713 217 K HN -0.134 nan 8.250 nan 0.000 0.439 218 K N 0.963 121.170 120.400 -0.322 0.000 2.217 218 K HA -0.006 4.313 4.320 -0.001 0.000 0.202 218 K C 2.047 178.564 176.600 -0.138 0.000 1.051 218 K CA 0.794 56.964 56.287 -0.196 0.000 0.952 218 K CB -0.161 32.240 32.500 -0.165 0.000 0.736 218 K HN 0.177 nan 8.250 nan 0.000 0.453 219 L N 0.519 121.666 121.223 -0.127 0.000 2.083 219 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 219 L C 2.072 178.933 176.870 -0.015 0.000 1.083 219 L CA 0.815 55.619 54.840 -0.059 0.000 0.752 219 L CB -0.350 41.684 42.059 -0.041 0.000 0.899 219 L HN 0.058 nan 8.230 nan 0.000 0.433 220 I N -0.730 119.841 120.570 0.001 0.000 2.339 220 I HA -0.109 4.060 4.170 -0.001 0.000 0.245 220 I C 0.888 176.997 176.117 -0.012 0.000 1.096 220 I CA 1.162 62.484 61.300 0.036 0.000 1.408 220 I CB -0.627 37.443 38.000 0.117 0.000 1.092 220 I HN 0.320 nan 8.210 nan 0.000 0.423 221 Q N 1.659 121.422 119.800 -0.061 0.000 2.788 221 Q HA 0.224 4.563 4.340 -0.001 0.000 0.261 221 Q C -1.794 174.151 176.000 -0.093 0.000 1.029 221 Q CA -1.488 54.273 55.803 -0.071 0.000 0.848 221 Q CB 1.400 30.091 28.738 -0.078 0.000 1.185 221 Q HN 0.184 nan 8.270 nan 0.000 0.482 222 P HA -0.128 nan 4.420 nan 0.000 0.226 222 P C -0.189 177.062 177.300 -0.082 0.000 1.153 222 P CA 0.826 63.871 63.100 -0.091 0.000 0.777 222 P CB 0.488 32.133 31.700 -0.092 0.000 0.794 223 R N -0.125 120.332 120.500 -0.072 0.000 2.561 223 R HA 0.524 4.863 4.340 -0.001 0.000 0.297 223 R C -0.058 176.203 176.300 -0.065 0.000 0.969 223 R CA -0.321 55.740 56.100 -0.065 0.000 0.879 223 R CB 1.927 32.193 30.300 -0.055 0.000 1.178 223 R HN 0.006 nan 8.270 nan 0.000 0.445 224 T N -1.314 113.200 114.554 -0.067 0.000 2.887 224 T HA 0.812 5.162 4.350 -0.001 0.000 0.292 224 T C 0.238 174.896 174.700 -0.069 0.000 1.087 224 T CA -0.528 61.532 62.100 -0.067 0.000 1.009 224 T CB 2.076 70.902 68.868 -0.071 0.000 1.203 224 T HN 0.837 nan 8.240 nan 0.000 0.518 225 G N 1.025 109.782 108.800 -0.072 0.000 2.731 225 G HA2 0.268 4.228 3.960 -0.001 0.000 0.686 225 G HA3 0.268 4.228 3.960 -0.001 0.000 0.686 225 G C 0.214 175.021 174.900 -0.155 0.000 1.395 225 G CA 0.041 45.088 45.100 -0.090 0.000 0.870 225 G HN 2.613 nan 8.290 nan 0.000 0.591 226 S N 0.068 115.609 115.700 -0.265 0.000 3.711 226 S HA -0.213 4.256 4.470 -0.001 0.000 0.625 226 S C 0.573 174.943 174.600 -0.384 0.000 2.458 226 S CA 1.886 59.724 58.200 -0.603 0.000 4.059 226 S CB -1.029 61.744 63.200 -0.712 0.000 0.257 226 S HN 2.981 nan 8.310 nan 0.000 0.974 227 D N -1.624 118.573 120.400 -0.338 0.000 3.069 227 D HA -0.094 4.545 4.640 -0.001 0.000 0.199 227 D C 0.082 176.308 176.300 -0.123 0.000 1.029 227 D CA 0.740 54.634 54.000 -0.176 0.000 0.869 227 D CB -1.773 38.952 40.800 -0.124 0.000 1.035 227 D HN 0.632 nan 8.370 nan 0.000 0.453 228 H N -0.304 118.759 119.070 -0.012 0.000 2.548 228 H HA 0.230 4.786 4.556 -0.001 0.000 0.268 228 H C 2.049 177.371 175.328 -0.010 0.000 0.975 228 H CA 0.582 56.624 56.048 -0.011 0.000 1.195 228 H CB 0.260 30.015 29.762 -0.012 0.000 1.397 228 H HN 0.406 nan 8.280 nan 0.000 0.572 229 M N -0.094 119.561 119.600 0.093 0.000 2.514 229 M HA 0.046 4.525 4.480 -0.001 0.000 0.258 229 M C 0.091 176.411 176.300 0.033 0.000 1.119 229 M CA 0.416 55.747 55.300 0.051 0.000 1.111 229 M CB 0.924 33.542 32.600 0.030 0.000 1.390 229 M HN -0.179 nan 8.290 nan 0.000 0.475 230 V N 0.310 120.242 119.914 0.029 0.000 2.604 230 V HA 0.508 4.627 4.120 -0.001 0.000 0.305 230 V C -0.212 175.895 176.094 0.021 0.000 1.043 230 V CA -0.504 61.806 62.300 0.017 0.000 0.888 230 V CB 1.914 33.740 31.823 0.005 0.000 0.995 230 V HN 0.364 nan 8.190 nan 0.000 0.429 231 S N 0.000 115.710 115.700 0.017 0.000 2.498 231 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 231 S CA 0.000 58.209 58.200 0.015 0.000 1.107 231 S CB 0.000 63.212 63.200 0.020 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517