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 3kqs_1_B DATA FIRST_RESID 14 DATA SEQUENCE PDSAPGQAAV ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ DATA SEQUENCE TFATGEVSGR TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW DATA SEQUENCE LQEEPGAFNW SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ DATA SEQUENCE PLGAGSPAPL PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL DATA SEQUENCE IGALEESWYL AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ DATA SEQUENCE TGVDDVKGVF FAWAQKVG 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.305 177.300 0.009 0.000 1.155 14 P CA 0.000 63.106 63.100 0.009 0.000 0.800 14 P CB 0.000 31.705 31.700 0.009 0.000 0.726 15 D N 0.162 120.566 120.400 0.006 0.000 2.317 15 D HA 0.257 4.896 4.640 -0.001 0.000 0.252 15 D C 0.705 177.003 176.300 -0.003 0.000 1.174 15 D CA 0.360 54.363 54.000 0.004 0.000 0.866 15 D CB 1.151 41.953 40.800 0.004 0.000 1.127 15 D HN 0.428 nan 8.370 nan 0.000 0.467 16 S N 2.436 118.132 115.700 -0.007 0.000 2.492 16 S HA 0.070 4.540 4.470 -0.001 0.000 0.218 16 S C 1.890 176.464 174.600 -0.045 0.000 1.016 16 S CA 0.357 58.540 58.200 -0.028 0.000 0.916 16 S CB 0.291 63.477 63.200 -0.024 0.000 0.791 16 S HN 0.420 nan 8.310 nan 0.000 0.513 17 A N 3.376 126.183 122.820 -0.022 0.000 1.883 17 A HA 0.057 4.377 4.320 -0.001 0.000 0.217 17 A C 0.096 177.669 177.584 -0.018 0.000 1.186 17 A CA 1.681 53.708 52.037 -0.018 0.000 0.624 17 A CB -1.896 17.104 19.000 -0.000 0.000 0.822 17 A HN 0.523 nan 8.150 nan 0.000 0.444 18 P HA -0.094 nan 4.420 nan 0.000 0.215 18 P C 1.784 179.078 177.300 -0.011 0.000 1.157 18 P CA 1.749 64.846 63.100 -0.005 0.000 0.868 18 P CB -0.442 31.258 31.700 -0.001 0.000 0.788 19 G N -0.234 108.552 108.800 -0.024 0.000 2.442 19 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.219 19 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.219 19 G C 1.517 176.386 174.900 -0.050 0.000 1.141 19 G CA 0.634 45.718 45.100 -0.028 0.000 0.763 19 G HN 0.330 nan 8.290 nan 0.000 0.554 20 Q N 0.028 119.768 119.800 -0.101 0.000 2.230 20 Q HA 0.147 4.487 4.340 -0.001 0.000 0.202 20 Q C 2.928 178.915 176.000 -0.022 0.000 0.963 20 Q CA 0.882 56.606 55.803 -0.132 0.000 0.866 20 Q CB -0.140 28.475 28.738 -0.204 0.000 0.931 20 Q HN 0.489 nan 8.270 nan 0.000 0.452 21 A N 1.095 123.915 122.820 0.001 0.000 1.929 21 A HA -0.040 4.280 4.320 -0.001 0.000 0.216 21 A C 2.283 179.895 177.584 0.046 0.000 1.176 21 A CA 1.321 53.379 52.037 0.036 0.000 0.628 21 A CB -0.614 18.404 19.000 0.031 0.000 0.816 21 A HN 0.370 nan 8.150 nan 0.000 0.444 22 A N -0.316 122.523 122.820 0.032 0.000 1.883 22 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 22 A C 2.234 179.855 177.584 0.061 0.000 1.186 22 A CA 1.905 53.965 52.037 0.038 0.000 0.624 22 A CB -1.037 17.980 19.000 0.028 0.000 0.822 22 A HN 0.384 nan 8.150 nan 0.000 0.444 23 V N -0.075 119.882 119.914 0.073 0.000 2.255 23 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 23 V C 3.086 179.287 176.094 0.177 0.000 1.051 23 V CA 2.094 64.479 62.300 0.141 0.000 1.018 23 V CB -1.383 30.526 31.823 0.143 0.000 0.641 23 V HN 0.632 nan 8.190 nan 0.000 0.445 24 A N -0.616 122.259 122.820 0.091 0.000 1.908 24 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 24 A C 2.571 180.294 177.584 0.231 0.000 1.181 24 A CA 2.462 54.587 52.037 0.146 0.000 0.627 24 A CB -0.857 18.261 19.000 0.196 0.000 0.818 24 A HN 0.506 nan 8.150 nan 0.000 0.445 25 S N -0.469 115.322 115.700 0.152 0.000 2.356 25 S HA -0.047 4.423 4.470 -0.001 0.000 0.223 25 S C 2.218 176.883 174.600 0.107 0.000 1.032 25 S CA 1.649 59.921 58.200 0.121 0.000 1.005 25 S CB -0.546 62.699 63.200 0.075 0.000 0.867 25 S HN 0.884 nan 8.310 nan 0.000 0.449 26 A N -0.176 122.687 122.820 0.071 0.000 1.940 26 A HA -0.060 4.260 4.320 -0.001 0.000 0.219 26 A C 1.899 179.466 177.584 -0.029 0.000 1.176 26 A CA 1.604 53.630 52.037 -0.019 0.000 0.631 26 A CB -1.114 17.827 19.000 -0.098 0.000 0.814 26 A HN 0.729 nan 8.150 nan 0.000 0.446 27 Y N -0.053 120.310 120.300 0.106 0.000 2.616 27 Y HA -0.099 4.450 4.550 -0.001 0.000 0.296 27 Y C 2.303 178.323 175.900 0.201 0.000 1.154 27 Y CA 1.009 59.204 58.100 0.159 0.000 1.325 27 Y CB 0.183 38.705 38.460 0.102 0.000 1.007 27 Y HN 0.312 nan 8.280 nan 0.000 0.542 28 Q N -0.159 119.802 119.800 0.268 0.000 2.436 28 Q HA -0.068 4.271 4.340 -0.001 0.000 0.209 28 Q C 1.465 177.564 176.000 0.164 0.000 0.965 28 Q CA 1.002 56.928 55.803 0.206 0.000 0.910 28 Q CB -0.063 28.765 28.738 0.151 0.000 0.980 28 Q HN 0.454 nan 8.270 nan 0.000 0.491 29 R N -1.042 119.543 120.500 0.143 0.000 2.397 29 R HA 0.164 4.503 4.340 -0.001 0.000 0.241 29 R C -0.077 176.296 176.300 0.121 0.000 0.914 29 R CA -0.405 55.753 56.100 0.097 0.000 1.071 29 R CB 0.263 30.581 30.300 0.030 0.000 1.116 29 R HN 0.024 nan 8.270 nan 0.000 0.524 30 F N 2.593 122.568 119.950 0.042 0.000 2.602 30 F HA -0.042 4.485 4.527 -0.001 0.000 0.385 30 F C -0.044 175.810 175.800 0.090 0.000 1.063 30 F CA 0.464 58.502 58.000 0.063 0.000 1.233 30 F CB 0.439 39.555 39.000 0.193 0.000 1.067 30 F HN -0.017 nan 8.300 nan 0.000 0.564 31 E N 8.424 128.452 120.200 -0.286 0.000 2.114 31 E HA 0.166 4.515 4.350 -0.001 0.000 0.266 31 E C -1.989 174.484 176.600 -0.210 0.000 0.896 31 E CA -1.777 54.551 56.400 -0.120 0.000 0.750 31 E CB 1.380 31.035 29.700 -0.075 0.000 1.121 31 E HN 0.454 nan 8.360 nan 0.000 0.413 32 P HA -0.171 nan 4.420 nan 0.000 0.215 32 P C 1.244 178.639 177.300 0.158 0.000 1.153 32 P CA 0.906 64.146 63.100 0.233 0.000 0.853 32 P CB 0.335 32.223 31.700 0.314 0.000 0.788 33 R N -0.385 120.179 120.500 0.106 0.000 2.081 33 R HA -0.006 4.334 4.340 -0.001 0.000 0.235 33 R C 2.228 178.559 176.300 0.053 0.000 1.131 33 R CA 1.724 57.880 56.100 0.093 0.000 0.960 33 R CB -1.632 28.724 30.300 0.093 0.000 0.856 33 R HN 0.154 nan 8.270 nan 0.000 0.436 34 A N 0.186 123.015 122.820 0.016 0.000 1.902 34 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 34 A C 2.108 179.684 177.584 -0.015 0.000 1.181 34 A CA 1.329 53.359 52.037 -0.012 0.000 0.623 34 A CB -0.818 18.159 19.000 -0.039 0.000 0.818 34 A HN 0.419 nan 8.150 nan 0.000 0.443 35 Y N 0.524 120.729 120.300 -0.157 0.000 2.128 35 Y HA -0.201 4.349 4.550 -0.001 0.000 0.284 35 Y C 1.968 177.854 175.900 -0.023 0.000 1.154 35 Y CA 1.951 59.989 58.100 -0.103 0.000 1.149 35 Y CB -0.343 38.022 38.460 -0.158 0.000 0.976 35 Y HN 0.224 nan 8.280 nan 0.000 0.505 36 L N 0.030 121.246 121.223 -0.012 0.000 2.017 36 L HA -0.247 4.093 4.340 -0.001 0.000 0.208 36 L C 2.768 179.522 176.870 -0.193 0.000 1.073 36 L CA 1.991 56.711 54.840 -0.202 0.000 0.745 36 L CB -0.603 41.192 42.059 -0.439 0.000 0.894 36 L HN 0.188 nan 8.230 nan 0.000 0.432 37 R N 0.278 120.735 120.500 -0.071 0.000 2.081 37 R HA -0.170 4.170 4.340 -0.001 0.000 0.235 37 R C 2.030 178.259 176.300 -0.118 0.000 1.131 37 R CA 1.790 57.876 56.100 -0.024 0.000 0.960 37 R CB -0.184 30.123 30.300 0.012 0.000 0.856 37 R HN 0.334 nan 8.270 nan 0.000 0.436 38 N N 0.445 119.036 118.700 -0.181 0.000 2.223 38 N HA -0.119 4.621 4.740 -0.001 0.000 0.185 38 N C 0.685 175.971 175.510 -0.374 0.000 1.016 38 N CA 1.330 54.246 53.050 -0.223 0.000 0.863 38 N CB -0.107 38.269 38.487 -0.185 0.000 0.983 38 N HN 0.431 nan 8.380 nan 0.000 0.429 39 N N -1.439 116.904 118.700 -0.597 0.000 2.360 39 N HA 0.083 4.822 4.740 -0.001 0.000 0.211 39 N C 0.067 174.905 175.510 -1.120 0.000 1.147 39 N CA 0.220 52.673 53.050 -0.996 0.000 0.866 39 N CB 0.510 38.079 38.487 -1.531 0.000 1.206 39 N HN 0.282 nan 8.380 nan 0.000 0.478 40 Y N 0.475 120.635 120.300 -0.233 0.000 2.675 40 Y HA 0.555 5.104 4.550 -0.001 0.000 0.248 40 Y C 0.463 176.431 175.900 0.114 0.000 1.161 40 Y CA -0.591 57.459 58.100 -0.084 0.000 1.203 40 Y CB 0.885 39.145 38.460 -0.333 0.000 1.262 40 Y HN -0.084 nan 8.280 nan 0.000 0.544 41 A N 0.372 123.253 122.820 0.101 0.000 2.354 41 A HA 0.750 5.070 4.320 -0.001 0.000 0.321 41 A C -2.785 174.799 177.584 0.001 0.000 1.125 41 A CA -2.169 49.921 52.037 0.089 0.000 0.799 41 A CB 0.769 19.815 19.000 0.077 0.000 1.293 41 A HN -0.129 nan 8.150 nan 0.000 0.452 42 P HA 0.069 nan 4.420 nan 0.000 0.266 42 P C -1.703 175.577 177.300 -0.033 0.000 1.193 42 P CA -0.430 62.654 63.100 -0.027 0.000 0.770 42 P CB 0.222 31.906 31.700 -0.026 0.000 0.836 43 P HA 0.070 nan 4.420 nan 0.000 0.230 43 P C 1.168 178.443 177.300 -0.041 0.000 1.168 43 P CA 1.062 64.156 63.100 -0.010 0.000 0.793 43 P CB 0.360 32.084 31.700 0.040 0.000 0.851 44 R N -0.081 120.362 120.500 -0.095 0.000 2.115 44 R HA 0.019 4.359 4.340 -0.001 0.000 0.230 44 R C 2.256 178.497 176.300 -0.098 0.000 1.111 44 R CA 1.433 57.449 56.100 -0.140 0.000 0.976 44 R CB -0.834 29.322 30.300 -0.241 0.000 0.870 44 R HN 0.215 nan 8.270 nan 0.000 0.445 45 G N 0.530 109.302 108.800 -0.047 0.000 3.088 45 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.212 45 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.212 45 G C -0.388 174.462 174.900 -0.083 0.000 1.173 45 G CA -0.313 44.816 45.100 0.048 0.000 0.779 45 G HN 0.147 nan 8.290 nan 0.000 0.540 46 D N 0.526 120.872 120.400 -0.091 0.000 2.336 46 D HA 0.200 4.840 4.640 -0.001 0.000 0.249 46 D C 1.237 177.432 176.300 -0.174 0.000 1.213 46 D CA -0.280 53.655 54.000 -0.109 0.000 0.870 46 D CB 0.653 41.422 40.800 -0.052 0.000 1.076 46 D HN 0.045 nan 8.370 nan 0.000 0.483 47 L N 3.217 124.288 121.223 -0.253 0.000 2.667 47 L HA 0.140 4.479 4.340 -0.001 0.000 0.232 47 L C 1.711 178.434 176.870 -0.245 0.000 1.138 47 L CA -0.354 54.257 54.840 -0.383 0.000 0.921 47 L CB 0.074 41.765 42.059 -0.613 0.000 1.180 47 L HN 0.517 nan 8.230 nan 0.000 0.487 48 C N -0.282 118.949 119.300 -0.115 0.000 2.466 48 C HA -0.033 4.426 4.460 -0.001 0.000 0.278 48 C C 1.543 176.529 174.990 -0.007 0.000 1.288 48 C CA 0.087 59.084 59.018 -0.035 0.000 1.722 48 C CB -0.813 26.912 27.740 -0.026 0.000 2.017 48 C HN 0.517 nan 8.230 nan 0.000 0.488 49 N N 1.431 120.123 118.700 -0.014 0.000 2.405 49 N HA 0.104 4.844 4.740 -0.001 0.000 0.260 49 N C -1.854 173.679 175.510 0.038 0.000 1.152 49 N CA -1.486 51.576 53.050 0.019 0.000 0.948 49 N CB 1.070 39.576 38.487 0.032 0.000 1.111 49 N HN 0.180 nan 8.380 nan 0.000 0.485 50 P HA 0.003 nan 4.420 nan 0.000 0.228 50 P C 0.185 177.564 177.300 0.131 0.000 1.151 50 P CA 0.829 63.990 63.100 0.102 0.000 0.770 50 P CB 0.341 32.102 31.700 0.102 0.000 0.786 51 N N -0.753 118.025 118.700 0.130 0.000 2.336 51 N HA 0.058 4.798 4.740 -0.001 0.000 0.189 51 N C 1.129 176.791 175.510 0.253 0.000 1.113 51 N CA 0.304 53.465 53.050 0.186 0.000 0.858 51 N CB 0.078 38.649 38.487 0.140 0.000 0.970 51 N HN 0.123 nan 8.380 nan 0.000 0.471 52 G N -0.131 108.765 108.800 0.161 0.000 2.562 52 G HA2 0.217 4.177 3.960 -0.001 0.000 0.275 52 G HA3 0.217 4.177 3.960 -0.001 0.000 0.275 52 G C 1.024 175.875 174.900 -0.081 0.000 1.196 52 G CA -0.497 44.666 45.100 0.105 0.000 0.908 52 G HN 0.029 nan 8.290 nan 0.000 0.524 53 V N 1.202 120.954 119.914 -0.270 0.000 2.548 53 V HA 0.033 4.153 4.120 -0.001 0.000 0.249 53 V C 2.516 178.492 176.094 -0.196 0.000 1.055 53 V CA 2.743 64.668 62.300 -0.625 0.000 1.065 53 V CB -0.679 30.844 31.823 -0.500 0.000 0.681 53 V HN 0.818 nan 8.190 nan 0.000 0.462 54 G N 0.347 109.076 108.800 -0.118 0.000 2.453 54 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.215 54 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.215 54 G C -0.189 174.677 174.900 -0.057 0.000 1.201 54 G CA 1.109 46.176 45.100 -0.054 0.000 0.784 54 G HN 0.533 nan 8.290 nan 0.000 0.545 55 P HA -0.128 nan 4.420 nan 0.000 0.216 55 P C 1.277 178.629 177.300 0.087 0.000 1.150 55 P CA 1.017 64.083 63.100 -0.057 0.000 0.837 55 P CB -0.093 31.580 31.700 -0.044 0.000 0.786 56 W N 1.381 122.610 121.300 -0.119 0.000 2.355 56 W HA -0.151 4.509 4.660 -0.000 0.000 0.309 56 W C 2.066 178.521 176.519 -0.107 0.000 1.206 56 W CA 1.718 58.995 57.345 -0.113 0.000 1.284 56 W CB -0.487 28.830 29.460 -0.238 0.000 1.145 56 W HN -0.202 nan 8.180 nan 0.000 0.502 57 K N -0.062 120.395 120.400 0.095 0.000 2.032 57 K HA -0.204 4.116 4.320 -0.001 0.000 0.209 57 K C 2.035 178.566 176.600 -0.115 0.000 1.048 57 K CA 1.997 58.260 56.287 -0.040 0.000 0.927 57 K CB -0.767 31.877 32.500 0.241 0.000 0.712 57 K HN 0.274 nan 8.250 nan 0.000 0.441 58 L N 0.194 121.437 121.223 0.033 0.000 2.083 58 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 58 L C 2.644 179.485 176.870 -0.049 0.000 1.083 58 L CA 1.077 55.966 54.840 0.083 0.000 0.752 58 L CB -0.342 41.850 42.059 0.221 0.000 0.899 58 L HN 0.172 nan 8.230 nan 0.000 0.433 59 R N -0.616 119.811 120.500 -0.122 0.000 2.073 59 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 59 R C 2.506 178.568 176.300 -0.397 0.000 1.134 59 R CA 1.912 57.893 56.100 -0.198 0.000 0.952 59 R CB -0.425 29.773 30.300 -0.169 0.000 0.850 59 R HN 0.375 nan 8.270 nan 0.000 0.433 60 C N 0.265 119.137 119.300 -0.714 0.000 2.413 60 C HA -0.103 4.357 4.460 -0.001 0.000 0.276 60 C C 2.504 176.929 174.990 -0.943 0.000 1.236 60 C CA 0.665 59.002 59.018 -1.134 0.000 1.735 60 C CB -0.931 25.636 27.740 -1.954 0.000 2.031 60 C HN 0.482 nan 8.230 nan 0.000 0.474 61 L N 0.883 121.762 121.223 -0.574 0.000 2.027 61 L HA -0.106 4.234 4.340 -0.001 0.000 0.206 61 L C 2.910 179.745 176.870 -0.058 0.000 1.074 61 L CA 1.573 56.280 54.840 -0.221 0.000 0.745 61 L CB -0.848 41.230 42.059 0.033 0.000 0.898 61 L HN 0.320 nan 8.230 nan 0.000 0.433 62 A N -0.319 122.478 122.820 -0.039 0.000 1.883 62 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 62 A C 2.221 179.778 177.584 -0.044 0.000 1.186 62 A CA 1.777 53.831 52.037 0.028 0.000 0.624 62 A CB -0.603 18.399 19.000 0.003 0.000 0.822 62 A HN 0.481 nan 8.150 nan 0.000 0.444 63 Q N -1.031 118.681 119.800 -0.146 0.000 2.124 63 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 63 Q C 2.169 178.037 176.000 -0.220 0.000 0.977 63 Q CA 1.871 57.583 55.803 -0.151 0.000 0.850 63 Q CB -0.377 28.262 28.738 -0.165 0.000 0.901 63 Q HN 0.700 nan 8.270 nan 0.000 0.429 64 T N 0.337 114.670 114.554 -0.370 0.000 2.737 64 T HA -0.096 4.253 4.350 -0.001 0.000 0.265 64 T C 1.339 175.609 174.700 -0.716 0.000 1.038 64 T CA 1.069 62.776 62.100 -0.655 0.000 1.144 64 T CB -0.282 68.100 68.868 -0.811 0.000 0.866 64 T HN 0.217 nan 8.240 nan 0.000 0.434 65 F N 1.323 121.030 119.950 -0.405 0.000 2.325 65 F HA 0.145 4.672 4.527 -0.001 0.000 0.299 65 F C 2.555 178.145 175.800 -0.350 0.000 1.090 65 F CA 0.393 58.092 58.000 -0.502 0.000 1.392 65 F CB -0.277 38.410 39.000 -0.522 0.000 1.053 65 F HN 0.117 nan 8.300 nan 0.000 0.521 66 A N -0.024 122.775 122.820 -0.034 0.000 2.121 66 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 66 A C 2.204 179.782 177.584 -0.010 0.000 1.154 66 A CA 1.705 53.753 52.037 0.018 0.000 0.679 66 A CB -1.294 17.714 19.000 0.014 0.000 0.795 66 A HN 0.406 nan 8.150 nan 0.000 0.458 67 T N -3.780 110.728 114.554 -0.076 0.000 2.962 67 T HA 0.219 4.569 4.350 -0.001 0.000 0.270 67 T C 1.701 176.400 174.700 -0.002 0.000 1.088 67 T CA 1.360 63.444 62.100 -0.027 0.000 1.127 67 T CB -0.561 68.295 68.868 -0.020 0.000 0.883 67 T HN 1.650 nan 8.240 nan 0.000 0.493 68 G N 1.249 110.034 108.800 -0.025 0.000 2.189 68 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.267 68 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.267 68 G C 0.739 175.635 174.900 -0.007 0.000 0.975 68 G CA 0.545 45.654 45.100 0.016 0.000 0.644 68 G HN 0.610 nan 8.290 nan 0.000 0.537 69 E N -0.634 119.546 120.200 -0.035 0.000 2.358 69 E HA 0.147 4.497 4.350 -0.001 0.000 0.195 69 E C 0.586 177.105 176.600 -0.136 0.000 1.010 69 E CA 0.769 57.176 56.400 0.012 0.000 0.856 69 E CB 0.366 30.178 29.700 0.186 0.000 0.795 69 E HN 0.390 nan 8.360 nan 0.000 0.504 70 V N 1.367 121.127 119.914 -0.256 0.000 2.277 70 V HA 0.262 4.381 4.120 -0.001 0.000 0.269 70 V C -0.186 175.928 176.094 0.033 0.000 1.036 70 V CA -0.324 61.833 62.300 -0.238 0.000 0.821 70 V CB 0.907 32.463 31.823 -0.445 0.000 1.052 70 V HN -0.033 nan 8.190 nan 0.000 0.462 71 S N 2.669 118.393 115.700 0.039 0.000 2.688 71 S HA 0.986 5.456 4.470 -0.001 0.000 0.275 71 S C -0.189 174.300 174.600 -0.185 0.000 1.175 71 S CA 0.302 58.323 58.200 -0.299 0.000 0.818 71 S CB 2.108 65.201 63.200 -0.179 0.000 1.157 71 S HN 1.292 nan 8.310 nan 0.000 0.482 72 G N 1.010 109.565 108.800 -0.410 0.000 2.356 72 G HA2 0.202 4.162 3.960 -0.001 0.000 0.266 72 G HA3 0.202 4.162 3.960 -0.001 0.000 0.266 72 G C -0.305 174.560 174.900 -0.058 0.000 1.312 72 G CA 0.090 45.162 45.100 -0.047 0.000 0.922 72 G HN 0.695 nan 8.290 nan 0.000 0.480 73 R N -0.707 119.881 120.500 0.146 0.000 2.142 73 R HA 0.319 4.658 4.340 -0.001 0.000 0.204 73 R C 1.014 177.480 176.300 0.278 0.000 1.059 73 R CA 1.659 57.845 56.100 0.144 0.000 1.055 73 R CB 0.136 30.490 30.300 0.091 0.000 0.976 73 R HN 0.824 nan 8.270 nan 0.000 0.483 74 T N -1.166 113.583 114.554 0.325 0.000 2.863 74 T HA 0.551 4.900 4.350 -0.001 0.000 0.285 74 T C -0.761 173.995 174.700 0.094 0.000 1.009 74 T CA -0.818 61.406 62.100 0.206 0.000 0.989 74 T CB 2.014 70.943 68.868 0.101 0.000 1.004 74 T HN 0.108 nan 8.240 nan 0.000 0.455 75 L N 2.961 124.134 121.223 -0.083 0.000 2.401 75 L HA 0.786 5.125 4.340 -0.001 0.000 0.266 75 L C -1.692 175.074 176.870 -0.174 0.000 0.991 75 L CA -1.303 53.345 54.840 -0.320 0.000 0.818 75 L CB 1.696 43.316 42.059 -0.732 0.000 1.321 75 L HN 0.794 nan 8.230 nan 0.000 0.413 76 I N 3.172 123.648 120.570 -0.157 0.000 2.418 76 I HA 0.303 4.472 4.170 -0.001 0.000 0.287 76 I C -1.151 174.893 176.117 -0.122 0.000 1.008 76 I CA -0.531 60.703 61.300 -0.109 0.000 1.104 76 I CB 1.838 39.795 38.000 -0.071 0.000 1.264 76 I HN 0.531 nan 8.210 nan 0.000 0.438 77 D N 7.466 127.792 120.400 -0.123 0.000 2.280 77 D HA 0.304 4.943 4.640 -0.001 0.000 0.243 77 D C -0.514 175.718 176.300 -0.113 0.000 1.129 77 D CA -0.261 53.659 54.000 -0.133 0.000 0.848 77 D CB 0.951 41.655 40.800 -0.160 0.000 1.107 77 D HN 0.150 nan 8.370 nan 0.000 0.471 78 I N 3.495 124.000 120.570 -0.109 0.000 2.312 78 I HA 0.298 4.468 4.170 -0.001 0.000 0.291 78 I C 1.371 177.425 176.117 -0.104 0.000 1.031 78 I CA -0.361 60.880 61.300 -0.099 0.000 1.293 78 I CB 0.440 38.383 38.000 -0.095 0.000 1.403 78 I HN 0.768 nan 8.210 nan 0.000 0.484 79 G N 4.686 113.424 108.800 -0.103 0.000 2.324 79 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.292 79 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.292 79 G C 0.906 175.744 174.900 -0.104 0.000 1.079 79 G CA 0.459 45.492 45.100 -0.111 0.000 1.026 79 G HN 0.637 nan 8.290 nan 0.000 0.506 80 S N -0.305 115.327 115.700 -0.113 0.000 2.419 80 S HA 0.186 4.656 4.470 -0.001 0.000 0.235 80 S C 2.553 177.095 174.600 -0.096 0.000 1.019 80 S CA 1.430 59.551 58.200 -0.131 0.000 0.982 80 S CB -0.428 62.685 63.200 -0.145 0.000 0.789 80 S HN 2.422 nan 8.310 nan 0.000 0.490 81 G N 2.177 110.920 108.800 -0.096 0.000 2.582 81 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.288 81 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.288 81 G C -2.237 172.662 174.900 -0.002 0.000 1.247 81 G CA 0.249 45.300 45.100 -0.082 0.000 0.972 81 G HN 0.382 nan 8.290 nan 0.000 0.557 82 P HA 0.231 nan 4.420 nan 0.000 0.259 82 P C 0.341 177.711 177.300 0.117 0.000 1.530 82 P CA 1.169 64.356 63.100 0.145 0.000 1.022 82 P CB 0.015 31.865 31.700 0.250 0.000 1.514 83 T N -2.967 111.553 114.554 -0.057 0.000 2.912 83 T HA 0.468 4.818 4.350 -0.001 0.000 0.288 83 T C 0.736 174.947 174.700 -0.814 0.000 1.030 83 T CA -0.583 61.288 62.100 -0.383 0.000 1.020 83 T CB 2.009 70.688 68.868 -0.314 0.000 1.056 83 T HN -0.148 nan 8.240 nan 0.000 0.480 84 V N -0.477 118.528 119.914 -1.516 0.000 3.451 84 V HA 0.221 4.341 4.120 -0.001 0.000 0.288 84 V C 1.726 177.162 176.094 -1.097 0.000 1.502 84 V CA 0.317 61.872 62.300 -1.242 0.000 1.026 84 V CB -1.649 29.308 31.823 -1.444 0.000 0.840 84 V HN 0.940 nan 8.190 nan 0.000 0.437 85 Y N 2.778 122.336 120.300 -1.236 0.000 2.256 85 Y HA -0.163 4.387 4.550 -0.001 0.000 0.288 85 Y C 2.337 178.047 175.900 -0.318 0.000 1.155 85 Y CA 1.882 59.583 58.100 -0.664 0.000 1.203 85 Y CB -0.802 37.268 38.460 -0.650 0.000 0.980 85 Y HN 0.451 nan 8.280 nan 0.000 0.530 86 Q N 1.185 120.201 119.800 -1.306 0.000 2.488 86 Q HA -0.035 4.305 4.340 -0.001 0.000 0.211 86 Q C 1.142 176.929 176.000 -0.355 0.000 0.967 86 Q CA 1.270 56.606 55.803 -0.777 0.000 0.926 86 Q CB -0.349 27.893 28.738 -0.827 0.000 0.992 86 Q HN 0.730 nan 8.270 nan 0.000 0.506 87 L N -0.067 120.940 121.223 -0.361 0.000 2.858 87 L HA 0.206 4.546 4.340 -0.001 0.000 0.251 87 L C 1.857 178.626 176.870 -0.168 0.000 1.149 87 L CA -0.184 54.515 54.840 -0.235 0.000 0.955 87 L CB 0.123 42.031 42.059 -0.251 0.000 1.289 87 L HN 0.044 nan 8.230 nan 0.000 0.542 88 L N -0.483 120.662 121.223 -0.129 0.000 2.017 88 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 88 L C 2.453 179.304 176.870 -0.031 0.000 1.073 88 L CA 1.425 56.244 54.840 -0.035 0.000 0.745 88 L CB -0.289 41.801 42.059 0.052 0.000 0.894 88 L HN 0.215 nan 8.230 nan 0.000 0.432 89 S N -0.723 114.954 115.700 -0.039 0.000 2.446 89 S HA 0.036 4.506 4.470 -0.001 0.000 0.225 89 S C 2.090 176.439 174.600 -0.418 0.000 1.016 89 S CA 0.739 58.893 58.200 -0.076 0.000 0.943 89 S CB 0.038 63.295 63.200 0.095 0.000 0.786 89 S HN 0.446 nan 8.310 nan 0.000 0.508 90 A N 1.156 123.599 122.820 -0.629 0.000 1.969 90 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 90 A C 2.441 179.857 177.584 -0.280 0.000 1.169 90 A CA 1.552 53.011 52.037 -0.963 0.000 0.635 90 A CB -1.330 17.386 19.000 -0.473 0.000 0.810 90 A HN 0.799 nan 8.150 nan 0.000 0.445 91 C N -0.161 119.048 119.300 -0.151 0.000 2.432 91 C HA 0.001 4.461 4.460 -0.001 0.000 0.282 91 C C 2.743 177.704 174.990 -0.049 0.000 1.388 91 C CA 0.866 59.858 59.018 -0.043 0.000 1.777 91 C CB -1.747 25.978 27.740 -0.024 0.000 1.882 91 C HN 0.681 nan 8.230 nan 0.000 0.520 92 S N -0.704 114.925 115.700 -0.119 0.000 2.561 92 S HA -0.027 4.443 4.470 -0.001 0.000 0.225 92 S C 1.368 175.720 174.600 -0.414 0.000 0.977 92 S CA 0.763 58.814 58.200 -0.249 0.000 0.926 92 S CB -0.924 62.091 63.200 -0.310 0.000 0.769 92 S HN 0.876 nan 8.310 nan 0.000 0.533 93 H N -0.739 118.222 119.070 -0.182 0.000 2.827 93 H HA 0.390 4.946 4.556 -0.001 0.000 0.269 93 H C -0.974 174.004 175.328 -0.583 0.000 1.031 93 H CA -0.091 55.757 56.048 -0.333 0.000 1.202 93 H CB 0.415 29.971 29.762 -0.343 0.000 1.511 93 H HN 0.408 nan 8.280 nan 0.000 0.517 94 F N 0.812 120.759 119.950 -0.004 0.000 2.579 94 F HA 0.236 4.763 4.527 0.000 0.000 0.325 94 F C 1.016 176.805 175.800 -0.019 0.000 1.162 94 F CA -0.671 57.331 58.000 0.002 0.000 0.946 94 F CB 1.929 40.933 39.000 0.006 0.000 1.211 94 F HN -0.140 nan 8.300 nan 0.000 0.447 95 E N 0.478 120.747 120.200 0.115 0.000 2.285 95 E HA -0.105 4.245 4.350 -0.001 0.000 0.194 95 E C -0.050 176.595 176.600 0.074 0.000 0.997 95 E CA 0.729 57.166 56.400 0.062 0.000 0.845 95 E CB 0.353 30.068 29.700 0.026 0.000 0.782 95 E HN 0.365 nan 8.360 nan 0.000 0.491 96 D N 0.611 121.077 120.400 0.110 0.000 2.471 96 D HA 0.257 4.897 4.640 -0.001 0.000 0.245 96 D C -1.073 175.265 176.300 0.064 0.000 1.116 96 D CA -0.355 53.690 54.000 0.074 0.000 0.853 96 D CB 0.677 41.515 40.800 0.064 0.000 1.123 96 D HN -0.072 nan 8.370 nan 0.000 0.540 97 I N 2.478 123.066 120.570 0.030 0.000 2.378 97 I HA 0.214 4.383 4.170 -0.001 0.000 0.291 97 I C 0.212 176.316 176.117 -0.022 0.000 0.992 97 I CA -0.547 60.746 61.300 -0.012 0.000 1.154 97 I CB 2.170 40.157 38.000 -0.022 0.000 1.315 97 I HN 0.115 nan 8.210 nan 0.000 0.448 98 T N 7.334 121.862 114.554 -0.042 0.000 2.767 98 T HA 0.548 4.898 4.350 -0.001 0.000 0.284 98 T C -0.056 174.607 174.700 -0.061 0.000 0.973 98 T CA -0.490 61.586 62.100 -0.040 0.000 0.996 98 T CB 0.893 69.739 68.868 -0.037 0.000 0.927 98 T HN 0.376 nan 8.240 nan 0.000 0.456 99 M N 2.852 122.420 119.600 -0.053 0.000 2.478 99 M HA 0.586 5.066 4.480 -0.001 0.000 0.327 99 M C 0.268 176.532 176.300 -0.060 0.000 1.187 99 M CA -0.786 54.471 55.300 -0.071 0.000 1.022 99 M CB 1.961 34.519 32.600 -0.071 0.000 1.629 99 M HN 0.715 nan 8.290 nan 0.000 0.461 100 T N -1.632 112.879 114.554 -0.072 0.000 2.894 100 T HA 0.738 5.088 4.350 -0.001 0.000 0.309 100 T C -1.593 173.065 174.700 -0.070 0.000 1.208 100 T CA -0.826 61.236 62.100 -0.063 0.000 1.016 100 T CB 2.544 71.375 68.868 -0.061 0.000 1.192 100 T HN 0.722 nan 8.240 nan 0.000 0.491 101 D N -0.450 119.914 120.400 -0.061 0.000 2.648 101 D HA 0.417 5.056 4.640 -0.001 0.000 0.244 101 D C -0.088 176.190 176.300 -0.037 0.000 1.244 101 D CA -0.712 53.250 54.000 -0.064 0.000 0.772 101 D CB 1.535 42.283 40.800 -0.086 0.000 1.379 101 D HN 0.412 nan 8.370 nan 0.000 0.428 102 F N 1.572 121.406 119.950 -0.193 0.000 2.186 102 F HA 0.286 4.812 4.527 -0.001 0.000 0.299 102 F C 0.040 175.760 175.800 -0.134 0.000 1.090 102 F CA 0.958 58.853 58.000 -0.176 0.000 1.307 102 F CB 0.195 39.042 39.000 -0.254 0.000 1.019 102 F HN 0.254 nan 8.300 nan 0.000 0.489 103 L N 0.886 122.047 121.223 -0.104 0.000 2.289 103 L HA 0.179 4.519 4.340 -0.001 0.000 0.285 103 L C 1.451 178.267 176.870 -0.089 0.000 1.049 103 L CA -0.267 54.502 54.840 -0.118 0.000 0.804 103 L CB 1.476 43.518 42.059 -0.027 0.000 1.195 103 L HN 0.065 nan 8.230 nan 0.000 0.428 104 E N 2.168 122.314 120.200 -0.090 0.000 2.118 104 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 104 E C 1.722 178.329 176.600 0.012 0.000 0.992 104 E CA 1.823 58.198 56.400 -0.042 0.000 0.804 104 E CB 0.234 29.910 29.700 -0.040 0.000 0.741 104 E HN 0.656 nan 8.360 nan 0.000 0.458 105 V N -1.029 118.911 119.914 0.044 0.000 2.490 105 V HA -0.230 3.889 4.120 -0.001 0.000 0.250 105 V C 1.632 177.792 176.094 0.110 0.000 1.061 105 V CA 2.192 64.548 62.300 0.093 0.000 1.064 105 V CB -0.909 30.998 31.823 0.140 0.000 0.670 105 V HN 0.211 nan 8.190 nan 0.000 0.461 106 N N 0.505 119.253 118.700 0.081 0.000 2.171 106 N HA -0.043 4.697 4.740 -0.001 0.000 0.184 106 N C 2.064 177.609 175.510 0.058 0.000 1.021 106 N CA 1.202 54.297 53.050 0.076 0.000 0.854 106 N CB -0.208 38.275 38.487 -0.006 0.000 0.994 106 N HN 0.461 nan 8.380 nan 0.000 0.426 107 R N 1.032 121.547 120.500 0.025 0.000 2.127 107 R HA -0.123 4.217 4.340 -0.001 0.000 0.238 107 R C 2.013 178.348 176.300 0.058 0.000 1.134 107 R CA 1.103 57.218 56.100 0.025 0.000 0.975 107 R CB -0.235 30.064 30.300 -0.002 0.000 0.865 107 R HN 0.445 nan 8.270 nan 0.000 0.447 108 Q N 0.251 120.091 119.800 0.066 0.000 2.079 108 Q HA -0.191 4.148 4.340 -0.001 0.000 0.200 108 Q C 1.947 178.019 176.000 0.120 0.000 0.974 108 Q CA 1.222 57.075 55.803 0.083 0.000 0.840 108 Q CB -0.002 28.783 28.738 0.078 0.000 0.898 108 Q HN 0.188 nan 8.270 nan 0.000 0.430 109 E N 1.050 121.334 120.200 0.139 0.000 2.058 109 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 109 E C 1.823 178.557 176.600 0.223 0.000 0.997 109 E CA 1.082 57.594 56.400 0.187 0.000 0.801 109 E CB -0.233 29.584 29.700 0.196 0.000 0.746 109 E HN 0.272 nan 8.360 nan 0.000 0.450 110 L N -0.662 120.666 121.223 0.175 0.000 2.083 110 L HA -0.108 4.232 4.340 -0.001 0.000 0.209 110 L C 2.454 179.464 176.870 0.234 0.000 1.083 110 L CA 1.233 56.188 54.840 0.191 0.000 0.752 110 L CB -0.815 41.301 42.059 0.096 0.000 0.899 110 L HN 0.308 nan 8.230 nan 0.000 0.433 111 G N -0.109 108.789 108.800 0.164 0.000 2.442 111 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.219 111 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.219 111 G C 1.732 176.725 174.900 0.156 0.000 1.141 111 G CA 0.407 45.589 45.100 0.137 0.000 0.763 111 G HN 0.286 nan 8.290 nan 0.000 0.554 112 R N -1.115 119.497 120.500 0.187 0.000 2.075 112 R HA -0.097 4.243 4.340 -0.001 0.000 0.232 112 R C 2.300 178.739 176.300 0.232 0.000 1.126 112 R CA 1.279 57.490 56.100 0.185 0.000 0.963 112 R CB -0.474 29.944 30.300 0.195 0.000 0.858 112 R HN 0.550 nan 8.270 nan 0.000 0.435 113 W N 1.664 123.051 121.300 0.146 0.000 2.418 113 W HA -0.045 4.615 4.660 -0.001 0.000 0.292 113 W C 1.719 178.311 176.519 0.122 0.000 1.213 113 W CA 0.973 58.422 57.345 0.173 0.000 1.283 113 W CB -0.181 29.429 29.460 0.250 0.000 1.119 113 W HN -0.069 nan 8.180 nan 0.000 0.542 114 L N 0.195 121.560 121.223 0.236 0.000 2.131 114 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 114 L C 2.192 179.015 176.870 -0.078 0.000 1.092 114 L CA 1.333 56.202 54.840 0.048 0.000 0.759 114 L CB -0.713 41.425 42.059 0.132 0.000 0.903 114 L HN 0.043 nan 8.230 nan 0.000 0.435 115 Q N -0.253 119.529 119.800 -0.029 0.000 2.403 115 Q HA -0.076 4.264 4.340 -0.001 0.000 0.203 115 Q C 0.049 175.999 176.000 -0.083 0.000 0.932 115 Q CA -0.028 55.751 55.803 -0.039 0.000 0.945 115 Q CB 0.279 29.022 28.738 0.008 0.000 1.045 115 Q HN 0.273 nan 8.270 nan 0.000 0.511 116 E N 1.392 121.490 120.200 -0.171 0.000 2.360 116 E HA -0.216 4.134 4.350 -0.001 0.000 0.238 116 E C -1.172 175.387 176.600 -0.068 0.000 1.186 116 E CA 0.062 56.346 56.400 -0.193 0.000 0.719 116 E CB -0.612 28.980 29.700 -0.181 0.000 1.236 116 E HN 0.415 nan 8.360 nan 0.000 0.386 117 E N -0.529 119.664 120.200 -0.011 0.000 2.343 117 E HA 0.104 4.454 4.350 -0.001 0.000 0.269 117 E C -1.589 175.042 176.600 0.052 0.000 1.047 117 E CA -1.574 54.844 56.400 0.029 0.000 0.874 117 E CB 0.714 30.447 29.700 0.055 0.000 1.033 117 E HN 0.085 nan 8.360 nan 0.000 0.409 118 P HA -0.102 nan 4.420 nan 0.000 0.218 118 P C 1.184 178.521 177.300 0.060 0.000 1.149 118 P CA 0.894 64.022 63.100 0.047 0.000 0.817 118 P CB 0.149 31.869 31.700 0.034 0.000 0.785 119 G N -0.489 108.353 108.800 0.070 0.000 2.625 119 G HA2 0.070 4.030 3.960 -0.001 0.000 0.214 119 G HA3 0.070 4.030 3.960 -0.001 0.000 0.214 119 G C 0.671 175.647 174.900 0.126 0.000 1.132 119 G CA 0.361 45.511 45.100 0.083 0.000 0.782 119 G HN 0.464 nan 8.290 nan 0.000 0.538 120 A N -0.137 122.781 122.820 0.163 0.000 2.386 120 A HA 0.531 4.850 4.320 -0.001 0.000 0.248 120 A C -0.208 177.537 177.584 0.269 0.000 1.082 120 A CA -0.734 51.466 52.037 0.271 0.000 0.789 120 A CB 0.279 19.496 19.000 0.362 0.000 1.025 120 A HN 0.242 nan 8.150 nan 0.000 0.490 121 F N 1.530 121.578 119.950 0.162 0.000 2.602 121 F HA 0.140 4.667 4.527 -0.001 0.000 0.367 121 F C 0.765 176.548 175.800 -0.029 0.000 1.126 121 F CA 0.416 58.393 58.000 -0.038 0.000 1.321 121 F CB 0.405 39.275 39.000 -0.217 0.000 1.094 121 F HN 0.644 nan 8.300 nan 0.000 0.594 122 N N 5.420 123.621 118.700 -0.832 0.000 2.437 122 N HA 0.068 4.808 4.740 -0.001 0.000 0.243 122 N C -0.583 174.626 175.510 -0.502 0.000 1.041 122 N CA -0.357 52.431 53.050 -0.438 0.000 0.940 122 N CB 0.058 38.309 38.487 -0.394 0.000 1.133 122 N HN 0.672 nan 8.380 nan 0.000 0.506 123 W N 1.834 123.219 121.300 0.141 0.000 3.316 123 W HA 0.105 4.765 4.660 -0.000 0.000 0.327 123 W C 2.042 178.649 176.519 0.148 0.000 1.232 123 W CA -0.169 57.293 57.345 0.195 0.000 1.805 123 W CB 0.149 29.661 29.460 0.087 0.000 1.090 123 W HN 0.667 nan 8.180 nan 0.000 0.654 124 S N -0.052 115.711 115.700 0.106 0.000 2.419 124 S HA -0.236 4.234 4.470 -0.001 0.000 0.233 124 S C 1.832 176.266 174.600 -0.277 0.000 1.016 124 S CA 1.019 59.044 58.200 -0.291 0.000 0.974 124 S CB -0.272 62.386 63.200 -0.902 0.000 0.786 124 S HN 0.085 nan 8.310 nan 0.000 0.492 125 M N 0.264 119.804 119.600 -0.100 0.000 2.132 125 M HA 0.033 4.512 4.480 -0.001 0.000 0.263 125 M C 1.966 178.265 176.300 -0.001 0.000 1.065 125 M CA 1.360 56.602 55.300 -0.096 0.000 1.122 125 M CB -1.561 30.971 32.600 -0.113 0.000 1.365 125 M HN 0.364 nan 8.290 nan 0.000 0.411 126 Y N 0.665 121.051 120.300 0.144 0.000 2.200 126 Y HA -0.121 4.429 4.550 -0.001 0.000 0.290 126 Y C 2.818 178.846 175.900 0.212 0.000 1.137 126 Y CA 1.638 59.876 58.100 0.230 0.000 1.163 126 Y CB -0.809 37.884 38.460 0.388 0.000 0.988 126 Y HN 0.236 nan 8.280 nan 0.000 0.518 127 S N -0.244 115.671 115.700 0.359 0.000 2.359 127 S HA -0.305 4.165 4.470 -0.001 0.000 0.224 127 S C 1.993 176.749 174.600 0.260 0.000 1.035 127 S CA 1.652 60.040 58.200 0.313 0.000 1.018 127 S CB -0.465 62.977 63.200 0.402 0.000 0.876 127 S HN 0.449 nan 8.310 nan 0.000 0.448 128 Q N 1.107 120.993 119.800 0.142 0.000 2.084 128 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 128 Q C 1.821 177.899 176.000 0.132 0.000 0.978 128 Q CA 1.971 57.853 55.803 0.131 0.000 0.844 128 Q CB -0.562 28.150 28.738 -0.043 0.000 0.898 128 Q HN 0.717 nan 8.270 nan 0.000 0.426 129 H N -0.615 118.476 119.070 0.036 0.000 2.389 129 H HA 0.094 4.650 4.556 -0.000 0.000 0.299 129 H C 1.702 177.064 175.328 0.058 0.000 1.081 129 H CA 1.766 57.827 56.048 0.021 0.000 1.345 129 H CB -0.237 29.501 29.762 -0.040 0.000 1.393 129 H HN 0.390 nan 8.280 nan 0.000 0.520 130 A N -0.302 122.620 122.820 0.171 0.000 1.883 130 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 130 A C 2.686 180.306 177.584 0.058 0.000 1.186 130 A CA 1.614 53.722 52.037 0.119 0.000 0.624 130 A CB -1.253 17.843 19.000 0.161 0.000 0.822 130 A HN 0.638 nan 8.150 nan 0.000 0.444 131 C N -1.423 117.930 119.300 0.088 0.000 2.429 131 C HA -0.059 4.401 4.460 -0.001 0.000 0.277 131 C C 2.522 177.520 174.990 0.014 0.000 1.262 131 C CA 1.053 60.113 59.018 0.071 0.000 1.733 131 C CB -1.478 26.340 27.740 0.129 0.000 2.010 131 C HN 0.675 nan 8.230 nan 0.000 0.483 132 L N 2.119 123.323 121.223 -0.032 0.000 1.989 132 L HA -0.121 4.219 4.340 -0.001 0.000 0.211 132 L C 2.280 179.077 176.870 -0.122 0.000 1.071 132 L CA 2.191 56.972 54.840 -0.097 0.000 0.749 132 L CB -0.686 41.253 42.059 -0.200 0.000 0.890 132 L HN 0.530 nan 8.230 nan 0.000 0.431 133 I N -4.247 116.220 120.570 -0.171 0.000 2.876 133 I HA -0.072 4.097 4.170 -0.001 0.000 0.264 133 I C 1.855 177.944 176.117 -0.047 0.000 1.204 133 I CA 0.884 62.111 61.300 -0.121 0.000 1.485 133 I CB -0.659 37.262 38.000 -0.133 0.000 1.103 133 I HN 0.273 nan 8.210 nan 0.000 0.446 134 E N 1.930 122.118 120.200 -0.021 0.000 2.274 134 E HA 0.005 4.355 4.350 -0.001 0.000 0.194 134 E C 1.497 178.099 176.600 0.003 0.000 0.996 134 E CA 0.702 57.107 56.400 0.008 0.000 0.840 134 E CB -0.157 29.560 29.700 0.028 0.000 0.772 134 E HN 0.757 nan 8.360 nan 0.000 0.491 135 G N 1.656 110.452 108.800 -0.007 0.000 2.221 135 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.265 135 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.265 135 G C 0.644 175.545 174.900 0.001 0.000 1.041 135 G CA 0.485 45.582 45.100 -0.005 0.000 0.807 135 G HN 0.051 nan 8.290 nan 0.000 0.502 136 K N -0.256 120.146 120.400 0.003 0.000 2.387 136 K HA 0.375 4.695 4.320 -0.001 0.000 0.203 136 K C 1.744 178.345 176.600 0.001 0.000 1.030 136 K CA 0.399 56.686 56.287 0.000 0.000 1.099 136 K CB 0.407 32.904 32.500 -0.003 0.000 0.863 136 K HN 1.397 nan 8.250 nan 0.000 0.529 137 G N 2.150 110.954 108.800 0.006 0.000 2.168 137 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.257 137 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.257 137 G C -0.050 174.856 174.900 0.011 0.000 0.997 137 G CA 0.564 45.669 45.100 0.009 0.000 0.708 137 G HN 0.425 nan 8.290 nan 0.000 0.520 138 E N 0.270 120.480 120.200 0.017 0.000 2.338 138 E HA 0.395 4.745 4.350 -0.001 0.000 0.272 138 E C 1.395 178.019 176.600 0.040 0.000 1.029 138 E CA -0.277 56.134 56.400 0.018 0.000 0.872 138 E CB 0.316 30.029 29.700 0.022 0.000 1.015 138 E HN 0.661 nan 8.360 nan 0.000 0.417 139 C N 5.583 124.888 119.300 0.007 0.000 2.605 139 C HA 0.291 4.751 4.460 -0.001 0.000 0.404 139 C C 1.822 176.825 174.990 0.022 0.000 1.284 139 C CA -0.768 58.243 59.018 -0.011 0.000 2.199 139 C CB -0.350 27.318 27.740 -0.121 0.000 2.647 139 C HN 1.066 nan 8.230 nan 0.000 0.604 140 W N 1.670 123.002 121.300 0.054 0.000 2.425 140 W HA -0.046 4.614 4.660 -0.000 0.000 0.277 140 W C 1.396 177.968 176.519 0.088 0.000 1.231 140 W CA 1.106 58.501 57.345 0.084 0.000 1.248 140 W CB -1.074 28.451 29.460 0.109 0.000 1.117 140 W HN 0.769 nan 8.180 nan 0.000 0.568 141 Q N 1.312 120.771 119.800 -0.568 0.000 2.124 141 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 141 Q C 1.714 177.622 176.000 -0.154 0.000 0.977 141 Q CA 2.333 57.838 55.803 -0.497 0.000 0.850 141 Q CB -0.536 27.798 28.738 -0.673 0.000 0.901 141 Q HN 0.135 nan 8.270 nan 0.000 0.429 142 D N -0.200 120.130 120.400 -0.116 0.000 2.149 142 D HA -0.125 4.514 4.640 -0.001 0.000 0.201 142 D C 1.651 177.961 176.300 0.016 0.000 0.972 142 D CA 0.945 54.915 54.000 -0.050 0.000 0.835 142 D CB -0.043 40.727 40.800 -0.050 0.000 0.966 142 D HN 0.043 nan 8.370 nan 0.000 0.476 143 K N 1.395 121.840 120.400 0.074 0.000 2.025 143 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 143 K C 1.723 178.423 176.600 0.168 0.000 1.049 143 K CA 1.312 57.671 56.287 0.121 0.000 0.933 143 K CB -0.129 32.476 32.500 0.174 0.000 0.714 143 K HN 0.084 nan 8.250 nan 0.000 0.438 144 E N -0.112 120.233 120.200 0.242 0.000 2.106 144 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 144 E C 2.210 178.894 176.600 0.140 0.000 0.984 144 E CA 0.875 57.464 56.400 0.314 0.000 0.806 144 E CB -0.119 29.834 29.700 0.422 0.000 0.750 144 E HN 0.288 nan 8.360 nan 0.000 0.458 145 R N 1.234 121.763 120.500 0.049 0.000 2.081 145 R HA -0.203 4.137 4.340 -0.001 0.000 0.235 145 R C 2.398 178.705 176.300 0.012 0.000 1.131 145 R CA 1.734 57.827 56.100 -0.011 0.000 0.960 145 R CB -0.058 30.218 30.300 -0.039 0.000 0.856 145 R HN 0.138 nan 8.270 nan 0.000 0.436 146 Q N 0.156 119.974 119.800 0.030 0.000 2.119 146 Q HA -0.174 4.165 4.340 -0.001 0.000 0.201 146 Q C 2.041 178.071 176.000 0.051 0.000 0.972 146 Q CA 1.342 57.159 55.803 0.025 0.000 0.847 146 Q CB -0.059 28.685 28.738 0.010 0.000 0.903 146 Q HN 0.320 nan 8.270 nan 0.000 0.433 147 L N 0.957 122.242 121.223 0.103 0.000 2.017 147 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 147 L C 2.201 179.166 176.870 0.158 0.000 1.073 147 L CA 1.800 56.724 54.840 0.140 0.000 0.745 147 L CB -0.492 41.704 42.059 0.229 0.000 0.894 147 L HN 0.124 nan 8.230 nan 0.000 0.432 148 R N -0.588 120.006 120.500 0.157 0.000 2.105 148 R HA -0.150 4.189 4.340 -0.001 0.000 0.239 148 R C 2.177 178.501 176.300 0.040 0.000 1.135 148 R CA 1.335 57.480 56.100 0.076 0.000 0.967 148 R CB -0.617 29.629 30.300 -0.090 0.000 0.861 148 R HN 0.550 nan 8.270 nan 0.000 0.442 149 A N 0.783 123.618 122.820 0.025 0.000 1.968 149 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 149 A C 1.946 179.543 177.584 0.022 0.000 1.169 149 A CA 1.042 53.086 52.037 0.012 0.000 0.638 149 A CB -0.139 18.862 19.000 0.001 0.000 0.812 149 A HN 0.200 nan 8.150 nan 0.000 0.446 150 R N -0.912 119.608 120.500 0.034 0.000 2.280 150 R HA 0.153 4.492 4.340 -0.001 0.000 0.195 150 R C -0.285 176.036 176.300 0.035 0.000 0.935 150 R CA -0.027 56.093 56.100 0.034 0.000 1.033 150 R CB 0.200 30.521 30.300 0.035 0.000 0.964 150 R HN 0.264 nan 8.270 nan 0.000 0.489 151 V N 2.924 122.864 119.914 0.044 0.000 2.403 151 V HA -0.007 4.113 4.120 -0.001 0.000 0.265 151 V C 0.814 176.926 176.094 0.030 0.000 1.034 151 V CA 0.574 62.897 62.300 0.037 0.000 1.036 151 V CB 0.964 32.826 31.823 0.065 0.000 1.032 151 V HN 0.132 nan 8.190 nan 0.000 0.478 152 K N 4.931 125.343 120.400 0.019 0.000 2.361 152 K HA 0.198 4.518 4.320 -0.001 0.000 0.194 152 K C 0.640 177.247 176.600 0.011 0.000 1.032 152 K CA 0.321 56.617 56.287 0.016 0.000 1.048 152 K CB 0.289 32.798 32.500 0.015 0.000 0.842 152 K HN 0.840 nan 8.250 nan 0.000 0.526 153 R N -1.830 118.675 120.500 0.009 0.000 2.739 153 R HA 0.370 4.710 4.340 -0.001 0.000 0.266 153 R C -1.619 174.680 176.300 -0.001 0.000 1.044 153 R CA -0.725 55.377 56.100 0.004 0.000 0.885 153 R CB 0.819 31.118 30.300 -0.001 0.000 1.260 153 R HN -0.229 nan 8.270 nan 0.000 0.477 154 V N 3.161 123.074 119.914 -0.001 0.000 2.443 154 V HA 0.488 4.607 4.120 -0.001 0.000 0.293 154 V C -0.437 175.647 176.094 -0.017 0.000 1.021 154 V CA -0.614 61.681 62.300 -0.008 0.000 0.848 154 V CB 1.421 33.248 31.823 0.006 0.000 0.998 154 V HN 0.547 nan 8.190 nan 0.000 0.424 155 L N 5.930 127.137 121.223 -0.028 0.000 2.341 155 L HA 0.660 5.000 4.340 -0.001 0.000 0.267 155 L C -2.569 174.275 176.870 -0.043 0.000 1.009 155 L CA -2.207 52.614 54.840 -0.032 0.000 0.819 155 L CB 2.538 44.579 42.059 -0.029 0.000 1.323 155 L HN 0.355 nan 8.230 nan 0.000 0.425 156 P HA 0.283 nan 4.420 nan 0.000 0.269 156 P C -1.016 176.258 177.300 -0.043 0.000 1.215 156 P CA 0.057 63.116 63.100 -0.069 0.000 0.780 156 P CB 0.945 32.593 31.700 -0.087 0.000 0.898 157 I N 0.858 121.416 120.570 -0.020 0.000 2.842 157 I HA 0.399 4.569 4.170 -0.001 0.000 0.297 157 I C -1.910 174.263 176.117 0.094 0.000 1.380 157 I CA -0.626 60.679 61.300 0.008 0.000 1.018 157 I CB 2.506 40.492 38.000 -0.022 0.000 1.311 157 I HN 0.164 nan 8.210 nan 0.000 0.439 158 D N 5.458 125.899 120.400 0.068 0.000 2.402 158 D HA 0.218 4.858 4.640 -0.001 0.000 0.252 158 D C 0.599 176.877 176.300 -0.038 0.000 1.294 158 D CA -0.387 53.662 54.000 0.082 0.000 0.948 158 D CB 1.932 42.842 40.800 0.184 0.000 1.202 158 D HN 0.357 nan 8.370 nan 0.000 0.561 159 V N 2.334 122.153 119.914 -0.158 0.000 3.241 159 V HA -0.058 4.061 4.120 -0.001 0.000 0.269 159 V C 1.232 177.306 176.094 -0.034 0.000 1.151 159 V CA 1.114 63.327 62.300 -0.146 0.000 1.158 159 V CB -0.733 30.946 31.823 -0.241 0.000 0.764 159 V HN 0.510 nan 8.190 nan 0.000 0.508 160 H N -0.214 118.902 119.070 0.077 0.000 2.551 160 H HA 0.277 4.832 4.556 -0.001 0.000 0.266 160 H C 0.738 176.058 175.328 -0.013 0.000 0.964 160 H CA 0.337 56.464 56.048 0.132 0.000 1.180 160 H CB 0.167 29.959 29.762 0.050 0.000 1.408 160 H HN 0.531 nan 8.280 nan 0.000 0.563 161 Q N 0.827 120.600 119.800 -0.046 0.000 2.259 161 Q HA 0.125 4.465 4.340 -0.001 0.000 0.249 161 Q C -1.607 174.044 176.000 -0.582 0.000 0.914 161 Q CA -2.055 53.618 55.803 -0.217 0.000 0.904 161 Q CB 1.018 29.704 28.738 -0.088 0.000 1.213 161 Q HN 0.097 nan 8.270 nan 0.000 0.428 162 P HA -0.158 nan 4.420 nan 0.000 0.216 162 P C -0.261 176.900 177.300 -0.232 0.000 1.150 162 P CA 1.470 64.271 63.100 -0.499 0.000 0.843 162 P CB 0.381 31.958 31.700 -0.205 0.000 0.787 163 Q N -1.065 118.641 119.800 -0.157 0.000 2.506 163 Q HA 0.187 4.527 4.340 -0.001 0.000 0.242 163 Q C -1.921 174.036 176.000 -0.071 0.000 1.060 163 Q CA -1.850 53.904 55.803 -0.082 0.000 0.826 163 Q CB 1.071 29.777 28.738 -0.053 0.000 1.169 163 Q HN 0.120 nan 8.270 nan 0.000 0.521 164 P HA -0.176 nan 4.420 nan 0.000 0.218 164 P C 0.584 177.868 177.300 -0.028 0.000 1.148 164 P CA 1.235 64.311 63.100 -0.041 0.000 0.822 164 P CB 0.335 32.019 31.700 -0.026 0.000 0.784 165 L N -2.980 118.227 121.223 -0.027 0.000 2.592 165 L HA 0.311 4.651 4.340 -0.001 0.000 0.227 165 L C 1.111 177.967 176.870 -0.023 0.000 1.127 165 L CA 0.104 54.929 54.840 -0.024 0.000 0.884 165 L CB -0.736 41.309 42.059 -0.023 0.000 1.065 165 L HN 0.086 nan 8.230 nan 0.000 0.457 166 G N 0.265 109.049 108.800 -0.026 0.000 2.710 166 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.668 166 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.668 166 G C -0.402 174.485 174.900 -0.022 0.000 1.320 166 G CA -0.553 44.532 45.100 -0.024 0.000 0.860 166 G HN 0.310 nan 8.290 nan 0.000 0.538 167 A N -0.364 122.445 122.820 -0.019 0.000 2.363 167 A HA 0.780 5.099 4.320 -0.001 0.000 0.270 167 A C 1.778 179.354 177.584 -0.013 0.000 1.121 167 A CA 1.530 53.557 52.037 -0.016 0.000 0.800 167 A CB 0.317 19.308 19.000 -0.015 0.000 1.052 167 A HN 2.912 nan 8.150 nan 0.000 0.493 168 G N 2.037 110.831 108.800 -0.011 0.000 2.273 168 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.280 168 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.280 168 G C 0.499 175.393 174.900 -0.010 0.000 1.047 168 G CA 0.722 45.816 45.100 -0.009 0.000 0.869 168 G HN 2.155 nan 8.290 nan 0.000 0.502 169 S N -0.599 115.094 115.700 -0.011 0.000 2.569 169 S HA 0.429 4.899 4.470 -0.001 0.000 0.274 169 S C -0.225 174.370 174.600 -0.009 0.000 1.353 169 S CA -0.112 58.081 58.200 -0.012 0.000 1.023 169 S CB 1.252 64.444 63.200 -0.014 0.000 0.876 169 S HN 0.099 nan 8.310 nan 0.000 0.540 170 P HA 0.157 nan 4.420 nan 0.000 0.221 170 P C 0.368 177.666 177.300 -0.004 0.000 1.150 170 P CA 1.042 64.138 63.100 -0.006 0.000 0.800 170 P CB -0.314 31.382 31.700 -0.007 0.000 0.787 171 A N 1.204 124.019 122.820 -0.007 0.000 2.511 171 A HA 0.282 4.602 4.320 -0.001 0.000 0.242 171 A C -2.114 175.470 177.584 -0.001 0.000 1.069 171 A CA -0.880 51.154 52.037 -0.006 0.000 0.763 171 A CB -0.979 18.014 19.000 -0.012 0.000 1.001 171 A HN 0.057 nan 8.150 nan 0.000 0.498 172 P HA 0.315 nan 4.420 nan 0.000 0.265 172 P C -0.975 176.332 177.300 0.012 0.000 1.222 172 P CA 0.552 63.659 63.100 0.012 0.000 0.767 172 P CB 0.244 31.957 31.700 0.022 0.000 0.801 173 L N 5.627 126.855 121.223 0.010 0.000 2.381 173 L HA 0.583 4.923 4.340 -0.001 0.000 0.268 173 L C -1.802 175.075 176.870 0.011 0.000 0.997 173 L CA -1.973 52.872 54.840 0.009 0.000 0.818 173 L CB 1.916 43.976 42.059 0.002 0.000 1.310 173 L HN 0.277 nan 8.230 nan 0.000 0.416 174 P HA 0.476 nan 4.420 nan 0.000 0.279 174 P C -0.903 176.414 177.300 0.027 0.000 1.252 174 P CA -0.516 62.592 63.100 0.014 0.000 0.811 174 P CB 1.380 33.086 31.700 0.010 0.000 1.035 175 A N 1.154 123.989 122.820 0.025 0.000 2.332 175 A HA 0.185 4.505 4.320 -0.001 0.000 0.258 175 A C 0.944 178.570 177.584 0.069 0.000 1.087 175 A CA -0.373 51.686 52.037 0.036 0.000 0.802 175 A CB 0.001 19.002 19.000 0.003 0.000 1.042 175 A HN 0.591 nan 8.150 nan 0.000 0.489 176 D N 0.096 120.569 120.400 0.122 0.000 2.234 176 D HA 0.254 4.894 4.640 -0.001 0.000 0.205 176 D C 0.587 177.013 176.300 0.210 0.000 0.962 176 D CA 1.775 55.899 54.000 0.207 0.000 0.855 176 D CB 0.202 41.213 40.800 0.351 0.000 0.951 176 D HN 0.694 nan 8.370 nan 0.000 0.500 177 A N 0.095 122.950 122.820 0.059 0.000 2.594 177 A HA 0.634 4.954 4.320 -0.001 0.000 0.295 177 A C -1.509 176.012 177.584 -0.104 0.000 1.071 177 A CA -0.621 51.407 52.037 -0.015 0.000 0.685 177 A CB 1.212 20.120 19.000 -0.154 0.000 1.285 177 A HN 0.033 nan 8.150 nan 0.000 0.405 178 L N 1.358 122.554 121.223 -0.044 0.000 2.362 178 L HA 0.735 5.074 4.340 -0.001 0.000 0.271 178 L C -0.821 175.999 176.870 -0.083 0.000 1.002 178 L CA -1.087 53.712 54.840 -0.068 0.000 0.818 178 L CB 1.976 44.022 42.059 -0.021 0.000 1.298 178 L HN 0.472 nan 8.230 nan 0.000 0.420 179 V N 1.280 121.129 119.914 -0.109 0.000 2.628 179 V HA 0.645 4.765 4.120 -0.001 0.000 0.306 179 V C -0.370 175.654 176.094 -0.117 0.000 1.045 179 V CA -0.438 61.799 62.300 -0.104 0.000 0.905 179 V CB 2.013 33.774 31.823 -0.104 0.000 0.997 179 V HN 0.777 nan 8.190 nan 0.000 0.436 180 S N 2.476 118.104 115.700 -0.121 0.000 2.626 180 S HA 0.777 5.247 4.470 -0.001 0.000 0.275 180 S C -0.934 173.583 174.600 -0.138 0.000 1.175 180 S CA 0.036 58.163 58.200 -0.121 0.000 0.982 180 S CB 1.293 64.429 63.200 -0.108 0.000 1.093 180 S HN 1.292 nan 8.310 nan 0.000 0.472 181 A N 3.146 125.893 122.820 -0.121 0.000 2.330 181 A HA 0.800 5.120 4.320 -0.001 0.000 0.313 181 A C -0.083 177.518 177.584 0.029 0.000 1.124 181 A CA -0.575 51.370 52.037 -0.154 0.000 0.774 181 A CB -0.200 18.773 19.000 -0.045 0.000 1.198 181 A HN 1.446 nan 8.150 nan 0.000 0.465 182 F N 0.344 120.305 119.950 0.018 0.000 3.093 182 F HA -0.315 4.212 4.527 -0.001 0.000 0.287 182 F C 1.532 177.357 175.800 0.042 0.000 0.882 182 F CA 0.834 58.856 58.000 0.037 0.000 1.063 182 F CB -1.661 37.390 39.000 0.085 0.000 1.097 182 F HN 0.708 nan 8.300 nan 0.000 0.604 183 C N -0.183 119.191 119.300 0.123 0.000 2.598 183 C HA 0.159 4.619 4.460 -0.001 0.000 0.291 183 C C 2.571 177.600 174.990 0.064 0.000 1.437 183 C CA 0.855 59.904 59.018 0.053 0.000 1.864 183 C CB -1.029 26.686 27.740 -0.042 0.000 2.068 183 C HN 0.517 nan 8.230 nan 0.000 0.618 184 L N 2.183 123.428 121.223 0.037 0.000 1.990 184 L HA -0.155 4.184 4.340 -0.001 0.000 0.213 184 L C 2.869 179.906 176.870 0.277 0.000 1.072 184 L CA 2.479 57.315 54.840 -0.006 0.000 0.755 184 L CB -1.044 40.820 42.059 -0.325 0.000 0.889 184 L HN 0.612 nan 8.230 nan 0.000 0.432 185 E N 0.919 121.412 120.200 0.488 0.000 2.274 185 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 185 E C 1.816 178.621 176.600 0.341 0.000 0.996 185 E CA 1.283 57.971 56.400 0.479 0.000 0.840 185 E CB -0.064 29.866 29.700 0.383 0.000 0.772 185 E HN 0.435 nan 8.360 nan 0.000 0.491 186 A N 1.341 124.350 122.820 0.316 0.000 2.218 186 A HA 0.153 4.473 4.320 -0.001 0.000 0.209 186 A C 1.966 179.793 177.584 0.405 0.000 1.168 186 A CA 0.744 53.010 52.037 0.382 0.000 0.804 186 A CB 0.009 19.238 19.000 0.380 0.000 0.834 186 A HN 0.269 nan 8.150 nan 0.000 0.482 187 V N -4.434 115.642 119.914 0.270 0.000 3.398 187 V HA 0.354 4.474 4.120 -0.001 0.000 0.298 187 V C 0.094 176.380 176.094 0.320 0.000 1.496 187 V CA 0.106 62.541 62.300 0.225 0.000 1.044 187 V CB -0.015 31.769 31.823 -0.065 0.000 0.880 187 V HN 0.128 nan 8.190 nan 0.000 0.443 188 S N 2.518 118.403 115.700 0.309 0.000 2.437 188 S HA 0.570 5.040 4.470 -0.001 0.000 0.305 188 S C -1.947 172.782 174.600 0.215 0.000 1.109 188 S CA -0.697 57.691 58.200 0.312 0.000 1.099 188 S CB 1.837 65.252 63.200 0.359 0.000 1.004 188 S HN 0.229 nan 8.310 nan 0.000 0.475 189 P HA -0.033 nan 4.420 nan 0.000 0.218 189 P C -0.104 177.253 177.300 0.094 0.000 1.149 189 P CA 1.269 64.427 63.100 0.097 0.000 0.817 189 P CB 0.036 31.762 31.700 0.043 0.000 0.785 190 D N -4.215 116.246 120.400 0.102 0.000 2.692 190 D HA 0.082 4.722 4.640 -0.001 0.000 0.303 190 D C 0.421 176.785 176.300 0.107 0.000 1.278 190 D CA -0.796 53.253 54.000 0.082 0.000 0.852 190 D CB -0.149 40.683 40.800 0.053 0.000 1.375 190 D HN -0.273 nan 8.370 nan 0.000 0.453 191 L N 0.613 121.873 121.223 0.061 0.000 2.083 191 L HA 0.117 4.457 4.340 -0.001 0.000 0.209 191 L C 2.193 179.137 176.870 0.125 0.000 1.083 191 L CA 2.552 57.428 54.840 0.060 0.000 0.752 191 L CB -1.085 40.967 42.059 -0.012 0.000 0.899 191 L HN 0.665 nan 8.230 nan 0.000 0.433 192 A N -1.689 121.181 122.820 0.083 0.000 1.908 192 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 192 A C 2.546 180.182 177.584 0.086 0.000 1.181 192 A CA 2.027 54.106 52.037 0.071 0.000 0.627 192 A CB -1.117 17.908 19.000 0.042 0.000 0.818 192 A HN 0.523 nan 8.150 nan 0.000 0.445 193 S N -1.655 114.108 115.700 0.105 0.000 2.368 193 S HA -0.150 4.319 4.470 -0.001 0.000 0.224 193 S C 1.778 176.481 174.600 0.173 0.000 1.029 193 S CA 1.450 59.721 58.200 0.119 0.000 0.988 193 S CB -0.548 62.715 63.200 0.105 0.000 0.838 193 S HN 0.577 nan 8.310 nan 0.000 0.462 194 F N 2.212 122.197 119.950 0.059 0.000 2.095 194 F HA -0.146 4.381 4.527 -0.001 0.000 0.298 194 F C 2.500 178.298 175.800 -0.003 0.000 1.104 194 F CA 2.300 60.327 58.000 0.044 0.000 1.232 194 F CB -0.684 38.339 39.000 0.039 0.000 0.987 194 F HN 0.291 nan 8.300 nan 0.000 0.475 195 Q N 0.782 120.711 119.800 0.214 0.000 2.050 195 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 195 Q C 2.294 178.236 176.000 -0.097 0.000 0.980 195 Q CA 1.986 57.834 55.803 0.075 0.000 0.840 195 Q CB -0.325 28.472 28.738 0.098 0.000 0.898 195 Q HN 0.396 nan 8.270 nan 0.000 0.424 196 R N -0.448 119.978 120.500 -0.124 0.000 2.081 196 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 196 R C 2.280 178.202 176.300 -0.631 0.000 1.131 196 R CA 1.142 57.038 56.100 -0.339 0.000 0.960 196 R CB -0.544 29.622 30.300 -0.224 0.000 0.856 196 R HN 0.366 nan 8.270 nan 0.000 0.436 197 A N 1.293 123.915 122.820 -0.330 0.000 1.902 197 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 197 A C 2.088 179.510 177.584 -0.269 0.000 1.181 197 A CA 1.075 52.959 52.037 -0.255 0.000 0.623 197 A CB -0.451 18.422 19.000 -0.212 0.000 0.818 197 A HN 0.226 nan 8.150 nan 0.000 0.443 198 L N 0.147 121.175 121.223 -0.325 0.000 2.046 198 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 198 L C 1.656 178.470 176.870 -0.094 0.000 1.077 198 L CA 2.451 57.154 54.840 -0.228 0.000 0.747 198 L CB -0.706 41.205 42.059 -0.246 0.000 0.896 198 L HN 0.338 nan 8.230 nan 0.000 0.432 199 D N -1.072 119.244 120.400 -0.141 0.000 2.104 199 D HA -0.216 4.423 4.640 -0.001 0.000 0.194 199 D C 2.020 178.314 176.300 -0.011 0.000 0.994 199 D CA 1.920 55.869 54.000 -0.086 0.000 0.830 199 D CB -0.319 40.399 40.800 -0.136 0.000 0.959 199 D HN 0.590 nan 8.370 nan 0.000 0.452 200 H N 0.403 119.460 119.070 -0.022 0.000 2.319 200 H HA -0.066 4.490 4.556 -0.001 0.000 0.299 200 H C 2.382 177.691 175.328 -0.030 0.000 1.092 200 H CA 1.191 57.224 56.048 -0.025 0.000 1.302 200 H CB -0.143 29.602 29.762 -0.028 0.000 1.373 200 H HN 0.248 nan 8.280 nan 0.000 0.497 201 I N -1.198 119.417 120.570 0.074 0.000 2.676 201 I HA -0.097 4.073 4.170 -0.001 0.000 0.259 201 I C 1.650 177.792 176.117 0.042 0.000 1.194 201 I CA 1.213 62.530 61.300 0.028 0.000 1.473 201 I CB -0.265 37.722 38.000 -0.021 0.000 1.096 201 I HN 0.020 nan 8.210 nan 0.000 0.443 202 T N 1.247 115.837 114.554 0.060 0.000 2.962 202 T HA -0.122 4.227 4.350 -0.001 0.000 0.270 202 T C 1.946 176.648 174.700 0.004 0.000 1.088 202 T CA 1.954 64.090 62.100 0.061 0.000 1.127 202 T CB -0.588 68.309 68.868 0.047 0.000 0.883 202 T HN 0.710 nan 8.240 nan 0.000 0.493 203 T N 0.792 115.355 114.554 0.016 0.000 3.007 203 T HA 0.071 4.421 4.350 -0.001 0.000 0.270 203 T C 1.746 176.446 174.700 0.001 0.000 1.107 203 T CA 0.619 62.721 62.100 0.004 0.000 1.118 203 T CB -0.586 68.294 68.868 0.019 0.000 0.889 203 T HN 0.361 nan 8.240 nan 0.000 0.506 204 L N -0.470 120.758 121.223 0.008 0.000 2.492 204 L HA 0.404 4.744 4.340 -0.001 0.000 0.223 204 L C 0.656 177.530 176.870 0.006 0.000 1.132 204 L CA -0.171 54.671 54.840 0.004 0.000 0.850 204 L CB -0.158 41.901 42.059 0.000 0.000 0.966 204 L HN 0.265 nan 8.230 nan 0.000 0.454 205 L N 0.925 122.154 121.223 0.008 0.000 2.317 205 L HA 0.368 4.708 4.340 -0.001 0.000 0.281 205 L C 0.471 177.338 176.870 -0.005 0.000 1.024 205 L CA -0.514 54.335 54.840 0.016 0.000 0.810 205 L CB 1.190 43.275 42.059 0.044 0.000 1.240 205 L HN 0.144 nan 8.230 nan 0.000 0.427 206 R N 4.116 124.622 120.500 0.009 0.000 2.694 206 R HA 0.422 4.762 4.340 -0.001 0.000 0.268 206 R C -2.402 173.879 176.300 -0.031 0.000 1.061 206 R CA -1.366 54.733 56.100 -0.002 0.000 1.133 206 R CB -0.551 29.762 30.300 0.023 0.000 1.020 206 R HN 0.411 nan 8.270 nan 0.000 0.475 207 P HA 0.007 nan 4.420 nan 0.000 0.264 207 P C 0.467 177.732 177.300 -0.059 0.000 1.193 207 P CA 1.373 64.431 63.100 -0.071 0.000 0.763 207 P CB 0.806 32.472 31.700 -0.056 0.000 0.810 208 G N 1.827 110.570 108.800 -0.095 0.000 2.176 208 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.253 208 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.253 208 G C 0.643 175.452 174.900 -0.151 0.000 0.979 208 G CA -0.121 44.917 45.100 -0.103 0.000 0.641 208 G HN 0.886 nan 8.290 nan 0.000 0.530 209 G N -0.828 107.917 108.800 -0.093 0.000 2.599 209 G HA2 0.542 4.502 3.960 -0.001 0.000 0.264 209 G HA3 0.542 4.502 3.960 -0.001 0.000 0.264 209 G C -0.425 174.410 174.900 -0.109 0.000 1.200 209 G CA -0.367 44.722 45.100 -0.018 0.000 0.896 209 G HN 0.441 nan 8.290 nan 0.000 0.536 210 H N -0.654 118.537 119.070 0.201 0.000 2.495 210 H HA 0.391 4.946 4.556 -0.001 0.000 0.348 210 H C -0.951 174.480 175.328 0.172 0.000 1.113 210 H CA -0.511 55.689 56.048 0.253 0.000 1.195 210 H CB 2.344 32.294 29.762 0.314 0.000 1.521 210 H HN 0.317 nan 8.280 nan 0.000 0.509 211 L N 3.952 125.336 121.223 0.268 0.000 2.313 211 L HA 0.368 4.708 4.340 -0.001 0.000 0.283 211 L C -1.360 175.507 176.870 -0.005 0.000 1.013 211 L CA -0.454 54.427 54.840 0.069 0.000 0.816 211 L CB 0.903 42.914 42.059 -0.080 0.000 1.236 211 L HN 0.454 nan 8.230 nan 0.000 0.419 212 L N 6.279 127.450 121.223 -0.088 0.000 2.276 212 L HA 0.488 4.828 4.340 -0.001 0.000 0.286 212 L C -0.947 175.801 176.870 -0.203 0.000 1.024 212 L CA -0.634 54.083 54.840 -0.205 0.000 0.826 212 L CB 1.505 43.462 42.059 -0.170 0.000 1.211 212 L HN 0.528 nan 8.230 nan 0.000 0.422 213 L N 5.408 126.470 121.223 -0.269 0.000 2.325 213 L HA 0.611 4.950 4.340 -0.001 0.000 0.281 213 L C -0.609 176.158 176.870 -0.172 0.000 1.004 213 L CA 0.009 54.764 54.840 -0.142 0.000 0.823 213 L CB 1.511 43.559 42.059 -0.018 0.000 1.236 213 L HN 0.396 nan 8.230 nan 0.000 0.415 214 I N 4.222 124.611 120.570 -0.301 0.000 2.530 214 I HA 0.856 5.026 4.170 -0.001 0.000 0.297 214 I C 0.365 175.810 176.117 -1.121 0.000 1.011 214 I CA -0.486 60.450 61.300 -0.605 0.000 1.107 214 I CB 1.975 39.739 38.000 -0.394 0.000 1.285 214 I HN 0.737 nan 8.210 nan 0.000 0.436 215 G N 3.176 110.921 108.800 -1.758 0.000 2.559 215 G HA2 0.648 4.607 3.960 -0.001 0.000 0.291 215 G HA3 0.648 4.607 3.960 -0.001 0.000 0.291 215 G C -1.903 172.629 174.900 -0.613 0.000 1.424 215 G CA -0.563 43.779 45.100 -1.264 0.000 0.786 215 G HN 0.737 nan 8.290 nan 0.000 0.485 216 A N -0.277 122.613 122.820 0.115 0.000 2.331 216 A HA 0.758 5.077 4.320 -0.001 0.000 0.283 216 A C -0.152 177.600 177.584 0.281 0.000 1.142 216 A CA -0.324 51.869 52.037 0.260 0.000 0.812 216 A CB 0.412 19.558 19.000 0.244 0.000 1.074 216 A HN 0.663 nan 8.150 nan 0.000 0.497 217 L N 2.041 123.398 121.223 0.224 0.000 2.295 217 L HA 0.369 4.708 4.340 -0.001 0.000 0.285 217 L C 0.127 177.040 176.870 0.072 0.000 1.035 217 L CA -0.449 54.494 54.840 0.172 0.000 0.806 217 L CB 1.026 43.180 42.059 0.158 0.000 1.214 217 L HN 0.835 nan 8.230 nan 0.000 0.426 218 E N 0.988 121.212 120.200 0.040 0.000 2.360 218 E HA -0.247 4.102 4.350 -0.001 0.000 0.238 218 E C -0.173 176.428 176.600 0.003 0.000 1.186 218 E CA 0.816 57.223 56.400 0.012 0.000 0.719 218 E CB -1.066 28.633 29.700 -0.001 0.000 1.236 218 E HN 0.719 nan 8.360 nan 0.000 0.386 219 E N 0.111 120.322 120.200 0.019 0.000 2.204 219 E HA 0.387 4.737 4.350 -0.001 0.000 0.276 219 E C 0.775 177.396 176.600 0.035 0.000 0.974 219 E CA 0.396 56.787 56.400 -0.015 0.000 0.815 219 E CB 0.869 30.567 29.700 -0.003 0.000 1.119 219 E HN 0.098 nan 8.360 nan 0.000 0.393 220 S N 4.124 119.837 115.700 0.022 0.000 2.549 220 S HA 0.207 4.676 4.470 -0.001 0.000 0.225 220 S C -0.098 174.678 174.600 0.294 0.000 1.039 220 S CA -0.756 57.538 58.200 0.156 0.000 0.942 220 S CB 0.133 63.455 63.200 0.203 0.000 0.881 220 S HN 0.610 nan 8.310 nan 0.000 0.503 221 W N 0.323 121.700 121.300 0.129 0.000 3.146 221 W HA 0.672 5.332 4.660 -0.000 0.000 0.319 221 W C -2.011 174.645 176.519 0.229 0.000 1.258 221 W CA -1.622 55.802 57.345 0.131 0.000 1.189 221 W CB 0.233 29.718 29.460 0.043 0.000 1.412 221 W HN 0.171 nan 8.180 nan 0.000 0.567 222 Y N -0.051 120.444 120.300 0.325 0.000 2.638 222 Y HA 0.784 5.334 4.550 -0.001 0.000 0.335 222 Y C -1.811 174.278 175.900 0.314 0.000 1.155 222 Y CA -1.766 56.456 58.100 0.204 0.000 1.046 222 Y CB 1.320 39.813 38.460 0.055 0.000 1.303 222 Y HN 0.389 nan 8.280 nan 0.000 0.460 223 L N 2.586 123.965 121.223 0.260 0.000 2.325 223 L HA 0.872 5.212 4.340 -0.001 0.000 0.278 223 L C -0.303 176.594 176.870 0.044 0.000 1.023 223 L CA -1.244 53.642 54.840 0.077 0.000 0.811 223 L CB 2.042 44.187 42.059 0.143 0.000 1.249 223 L HN 0.949 nan 8.230 nan 0.000 0.431 224 A N 2.250 125.002 122.820 -0.113 0.000 3.317 224 A HA 0.659 4.979 4.320 -0.001 0.000 0.307 224 A C 0.385 177.851 177.584 -0.196 0.000 1.003 224 A CA 0.162 52.082 52.037 -0.195 0.000 0.882 224 A CB 0.264 18.922 19.000 -0.571 0.000 1.136 224 A HN 1.028 nan 8.150 nan 0.000 0.488 225 G N 0.732 109.473 108.800 -0.098 0.000 2.554 225 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.253 225 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.253 225 G C 0.770 175.634 174.900 -0.060 0.000 1.172 225 G CA 0.316 45.374 45.100 -0.069 0.000 0.950 225 G HN 0.367 nan 8.290 nan 0.000 0.557 226 E N 1.324 121.492 120.200 -0.054 0.000 2.150 226 E HA 0.197 4.547 4.350 -0.001 0.000 0.193 226 E C 1.839 178.397 176.600 -0.070 0.000 0.985 226 E CA 1.035 57.405 56.400 -0.049 0.000 0.814 226 E CB -0.500 29.181 29.700 -0.031 0.000 0.752 226 E HN 1.107 nan 8.360 nan 0.000 0.466 227 A N 2.026 124.793 122.820 -0.088 0.000 2.492 227 A HA 0.164 4.484 4.320 -0.001 0.000 0.254 227 A C 0.334 177.820 177.584 -0.162 0.000 1.091 227 A CA 0.029 51.993 52.037 -0.122 0.000 0.768 227 A CB -0.133 18.791 19.000 -0.128 0.000 1.028 227 A HN 0.053 nan 8.150 nan 0.000 0.498 228 R N 3.182 123.588 120.500 -0.157 0.000 2.288 228 R HA 0.568 4.907 4.340 -0.001 0.000 0.326 228 R C -1.523 174.665 176.300 -0.188 0.000 0.959 228 R CA -0.397 55.610 56.100 -0.154 0.000 0.834 228 R CB 0.342 30.556 30.300 -0.143 0.000 1.157 228 R HN 0.662 nan 8.270 nan 0.000 0.470 229 L N 3.031 124.072 121.223 -0.304 0.000 2.322 229 L HA 0.454 4.794 4.340 -0.001 0.000 0.279 229 L C 0.159 177.008 176.870 -0.036 0.000 1.036 229 L CA -0.657 53.993 54.840 -0.317 0.000 0.807 229 L CB 2.146 43.797 42.059 -0.681 0.000 1.226 229 L HN 0.592 nan 8.230 nan 0.000 0.433 230 T N 1.929 116.510 114.554 0.045 0.000 2.856 230 T HA 0.555 4.904 4.350 -0.001 0.000 0.292 230 T C -0.209 174.628 174.700 0.228 0.000 0.980 230 T CA -0.378 61.814 62.100 0.153 0.000 1.091 230 T CB 1.358 70.291 68.868 0.108 0.000 0.936 230 T HN 0.244 nan 8.240 nan 0.000 0.503 231 V N 2.899 122.963 119.914 0.250 0.000 2.735 231 V HA 0.457 4.577 4.120 -0.001 0.000 0.310 231 V C -0.076 176.127 176.094 0.183 0.000 1.061 231 V CA -1.015 61.438 62.300 0.255 0.000 0.913 231 V CB 2.149 34.139 31.823 0.278 0.000 1.005 231 V HN 0.682 nan 8.190 nan 0.000 0.428 232 V N 6.468 126.483 119.914 0.169 0.000 2.455 232 V HA 0.412 4.532 4.120 -0.001 0.000 0.273 232 V C -2.227 173.903 176.094 0.059 0.000 1.045 232 V CA -1.776 60.587 62.300 0.105 0.000 0.976 232 V CB 1.553 33.435 31.823 0.098 0.000 0.993 232 V HN 0.839 nan 8.190 nan 0.000 0.475 233 P HA 0.250 nan 4.420 nan 0.000 0.276 233 P C -0.785 176.488 177.300 -0.045 0.000 1.264 233 P CA 0.184 63.292 63.100 0.013 0.000 0.769 233 P CB 0.814 32.526 31.700 0.020 0.000 0.840 234 V N 1.117 120.986 119.914 -0.074 0.000 2.815 234 V HA 0.856 4.976 4.120 -0.001 0.000 0.314 234 V C 0.061 176.087 176.094 -0.113 0.000 1.064 234 V CA -0.946 61.255 62.300 -0.165 0.000 0.952 234 V CB 1.891 33.493 31.823 -0.369 0.000 1.020 234 V HN 0.524 nan 8.190 nan 0.000 0.439 235 S N 0.735 116.351 115.700 -0.138 0.000 2.722 235 S HA 0.442 4.912 4.470 -0.001 0.000 0.292 235 S C 0.846 175.353 174.600 -0.156 0.000 1.135 235 S CA 0.208 58.347 58.200 -0.101 0.000 1.003 235 S CB 1.594 64.748 63.200 -0.077 0.000 1.067 235 S HN 1.020 nan 8.310 nan 0.000 0.546 236 E N 0.276 120.412 120.200 -0.106 0.000 2.085 236 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 236 E C 1.312 177.827 176.600 -0.143 0.000 0.994 236 E CA 1.356 57.678 56.400 -0.130 0.000 0.801 236 E CB -0.082 29.597 29.700 -0.035 0.000 0.743 236 E HN 0.667 nan 8.360 nan 0.000 0.453 237 E N 0.659 120.798 120.200 -0.101 0.000 2.106 237 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 237 E C 1.911 178.446 176.600 -0.108 0.000 0.984 237 E CA 0.881 57.230 56.400 -0.086 0.000 0.806 237 E CB -0.128 29.538 29.700 -0.058 0.000 0.750 237 E HN 0.441 nan 8.360 nan 0.000 0.458 238 E N 0.349 120.467 120.200 -0.136 0.000 2.110 238 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 238 E C 2.173 178.654 176.600 -0.198 0.000 0.988 238 E CA 1.004 57.309 56.400 -0.158 0.000 0.804 238 E CB 0.069 29.655 29.700 -0.191 0.000 0.745 238 E HN 0.015 nan 8.360 nan 0.000 0.458 239 V N 1.134 120.873 119.914 -0.291 0.000 2.295 239 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 239 V C 2.423 178.402 176.094 -0.191 0.000 1.049 239 V CA 1.819 63.918 62.300 -0.335 0.000 1.024 239 V CB -0.478 30.923 31.823 -0.703 0.000 0.648 239 V HN 0.210 nan 8.190 nan 0.000 0.447 240 R N -0.027 120.372 120.500 -0.167 0.000 2.081 240 R HA -0.234 4.106 4.340 -0.001 0.000 0.235 240 R C 2.356 178.621 176.300 -0.059 0.000 1.131 240 R CA 2.024 58.063 56.100 -0.102 0.000 0.960 240 R CB -0.179 30.074 30.300 -0.078 0.000 0.856 240 R HN 0.503 nan 8.270 nan 0.000 0.436 241 E N 0.392 120.560 120.200 -0.054 0.000 2.106 241 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 241 E C 1.632 178.235 176.600 0.005 0.000 0.984 241 E CA 1.532 57.918 56.400 -0.024 0.000 0.806 241 E CB -0.197 29.486 29.700 -0.029 0.000 0.750 241 E HN 0.411 nan 8.360 nan 0.000 0.458 242 A N 0.508 123.340 122.820 0.020 0.000 1.908 242 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 242 A C 2.331 179.963 177.584 0.080 0.000 1.181 242 A CA 1.508 53.597 52.037 0.086 0.000 0.627 242 A CB -0.758 18.379 19.000 0.227 0.000 0.818 242 A HN 0.344 nan 8.150 nan 0.000 0.445 243 L N -0.726 120.520 121.223 0.040 0.000 2.056 243 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 243 L C 2.546 179.510 176.870 0.157 0.000 1.078 243 L CA 1.065 55.937 54.840 0.054 0.000 0.749 243 L CB -0.542 41.465 42.059 -0.087 0.000 0.901 243 L HN 0.246 nan 8.230 nan 0.000 0.433 244 V N -0.242 119.715 119.914 0.071 0.000 2.343 244 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 244 V C 2.629 178.752 176.094 0.049 0.000 1.051 244 V CA 1.806 64.138 62.300 0.054 0.000 1.036 244 V CB -0.581 31.251 31.823 0.015 0.000 0.654 244 V HN 0.375 nan 8.190 nan 0.000 0.451 245 R N 0.035 120.563 120.500 0.046 0.000 2.120 245 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 245 R C 2.240 178.560 176.300 0.034 0.000 1.123 245 R CA 1.462 57.581 56.100 0.032 0.000 0.975 245 R CB -0.300 30.019 30.300 0.032 0.000 0.866 245 R HN 0.439 nan 8.270 nan 0.000 0.446 246 S N -1.278 114.471 115.700 0.082 0.000 2.593 246 S HA 0.180 4.650 4.470 -0.001 0.000 0.217 246 S C 0.658 175.229 174.600 -0.048 0.000 0.966 246 S CA 0.650 58.892 58.200 0.070 0.000 0.914 246 S CB 0.967 64.291 63.200 0.207 0.000 0.776 246 S HN 0.655 nan 8.310 nan 0.000 0.523 247 G N 0.705 109.481 108.800 -0.041 0.000 2.167 247 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.194 247 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.194 247 G C -0.369 174.376 174.900 -0.259 0.000 1.027 247 G CA -0.536 44.474 45.100 -0.150 0.000 0.717 247 G HN 0.446 nan 8.290 nan 0.000 0.501 248 Y N -0.356 119.910 120.300 -0.056 0.000 2.457 248 Y HA 0.643 5.192 4.550 -0.001 0.000 0.333 248 Y C 0.687 176.538 175.900 -0.081 0.000 1.119 248 Y CA -0.839 57.219 58.100 -0.071 0.000 1.143 248 Y CB 1.457 39.877 38.460 -0.067 0.000 1.230 248 Y HN 0.091 nan 8.280 nan 0.000 0.469 249 K N 1.711 122.151 120.400 0.066 0.000 2.211 249 K HA 0.484 4.803 4.320 -0.001 0.000 0.275 249 K C -1.416 175.154 176.600 -0.050 0.000 1.024 249 K CA -0.492 55.786 56.287 -0.015 0.000 0.887 249 K CB 0.760 33.219 32.500 -0.068 0.000 1.084 249 K HN 0.505 nan 8.250 nan 0.000 0.463 250 V N 6.719 126.593 119.914 -0.068 0.000 2.405 250 V HA 0.115 4.235 4.120 -0.001 0.000 0.264 250 V C 1.221 177.209 176.094 -0.176 0.000 1.048 250 V CA -0.272 61.962 62.300 -0.111 0.000 0.966 250 V CB 0.805 32.583 31.823 -0.075 0.000 1.015 250 V HN 0.799 nan 8.190 nan 0.000 0.477 251 R N 2.311 122.622 120.500 -0.316 0.000 2.173 251 R HA 0.204 4.543 4.340 -0.001 0.000 0.208 251 R C 0.001 176.161 176.300 -0.234 0.000 1.035 251 R CA 0.343 56.160 56.100 -0.472 0.000 1.004 251 R CB 0.218 29.783 30.300 -1.225 0.000 0.917 251 R HN 0.747 nan 8.270 nan 0.000 0.462 252 D N -0.576 119.784 120.400 -0.066 0.000 2.886 252 D HA 0.280 4.919 4.640 -0.001 0.000 0.216 252 D C -2.010 174.364 176.300 0.123 0.000 1.256 252 D CA -0.543 53.535 54.000 0.131 0.000 0.844 252 D CB 1.363 42.396 40.800 0.387 0.000 1.669 252 D HN -0.163 nan 8.370 nan 0.000 0.513 253 L N 3.985 125.299 121.223 0.152 0.000 2.568 253 L HA 0.520 4.859 4.340 -0.001 0.000 0.262 253 L C -1.251 175.770 176.870 0.253 0.000 0.980 253 L CA -0.268 54.672 54.840 0.166 0.000 0.882 253 L CB 0.949 43.046 42.059 0.063 0.000 1.198 253 L HN 0.512 nan 8.230 nan 0.000 0.425 254 R N 1.941 122.685 120.500 0.407 0.000 2.787 254 R HA 0.904 5.244 4.340 -0.001 0.000 0.271 254 R C -0.857 175.786 176.300 0.570 0.000 0.993 254 R CA -0.840 55.540 56.100 0.467 0.000 0.993 254 R CB 1.612 32.225 30.300 0.522 0.000 1.155 254 R HN 0.418 nan 8.270 nan 0.000 0.486 255 T N 1.558 116.367 114.554 0.425 0.000 2.812 255 T HA 0.229 4.579 4.350 -0.001 0.000 0.282 255 T C -1.712 172.997 174.700 0.015 0.000 0.990 255 T CA -0.518 61.727 62.100 0.242 0.000 0.960 255 T CB 0.713 69.656 68.868 0.125 0.000 0.948 255 T HN 0.489 nan 8.240 nan 0.000 0.438 256 Y N 4.286 124.259 120.300 -0.546 0.000 2.331 256 Y HA 0.617 5.167 4.550 -0.001 0.000 0.338 256 Y C -0.563 175.074 175.900 -0.437 0.000 0.976 256 Y CA -1.119 56.459 58.100 -0.870 0.000 1.137 256 Y CB 0.489 37.831 38.460 -1.862 0.000 1.172 256 Y HN 0.561 nan 8.280 nan 0.000 0.478 257 I N 7.620 127.725 120.570 -0.775 0.000 2.342 257 I HA 0.141 4.311 4.170 -0.001 0.000 0.291 257 I C -0.140 175.553 176.117 -0.706 0.000 1.010 257 I CA -0.571 60.411 61.300 -0.531 0.000 1.308 257 I CB 1.083 38.870 38.000 -0.354 0.000 1.400 257 I HN 0.647 nan 8.210 nan 0.000 0.488 258 M N 10.186 129.587 119.600 -0.331 0.000 2.227 258 M HA 0.223 4.703 4.480 -0.001 0.000 0.349 258 M C -2.128 174.047 176.300 -0.208 0.000 1.443 258 M CA -1.397 53.792 55.300 -0.186 0.000 1.110 258 M CB 0.100 32.654 32.600 -0.078 0.000 1.773 258 M HN 0.244 nan 8.290 nan 0.000 0.463 259 P HA 0.169 nan 4.420 nan 0.000 0.274 259 P C -0.241 176.980 177.300 -0.132 0.000 1.231 259 P CA -0.158 62.861 63.100 -0.136 0.000 0.790 259 P CB 0.575 32.243 31.700 -0.053 0.000 0.951 260 A N 2.336 125.126 122.820 -0.050 0.000 1.948 260 A HA -0.240 4.079 4.320 -0.001 0.000 0.220 260 A C 1.987 179.554 177.584 -0.028 0.000 1.177 260 A CA 1.865 53.883 52.037 -0.032 0.000 0.636 260 A CB -1.756 17.247 19.000 0.005 0.000 0.815 260 A HN 0.837 nan 8.150 nan 0.000 0.449 261 H N -0.970 118.083 119.070 -0.029 0.000 2.559 261 H HA 0.155 4.711 4.556 -0.001 0.000 0.273 261 H C 1.231 176.541 175.328 -0.030 0.000 1.000 261 H CA 1.078 57.110 56.048 -0.026 0.000 1.195 261 H CB -0.303 29.446 29.762 -0.021 0.000 1.368 261 H HN 0.470 nan 8.280 nan 0.000 0.592 262 L N 0.362 121.289 121.223 -0.493 0.000 2.640 262 L HA 0.119 4.459 4.340 -0.001 0.000 0.230 262 L C 0.502 177.251 176.870 -0.201 0.000 1.123 262 L CA -0.077 54.542 54.840 -0.367 0.000 0.900 262 L CB 0.297 42.119 42.059 -0.394 0.000 1.146 262 L HN 0.063 nan 8.230 nan 0.000 0.484 263 Q N 1.168 120.878 119.800 -0.150 0.000 2.423 263 Q HA 0.079 4.419 4.340 -0.001 0.000 0.235 263 Q C 0.830 176.789 176.000 -0.069 0.000 1.100 263 Q CA 0.057 55.794 55.803 -0.110 0.000 0.908 263 Q CB 0.553 29.239 28.738 -0.086 0.000 1.312 263 Q HN 0.224 nan 8.270 nan 0.000 0.497 264 T N -0.494 114.016 114.554 -0.073 0.000 3.054 264 T HA 0.369 4.719 4.350 -0.001 0.000 0.255 264 T C 1.152 175.853 174.700 0.002 0.000 1.035 264 T CA 0.108 62.185 62.100 -0.038 0.000 0.941 264 T CB 0.395 69.228 68.868 -0.058 0.000 1.026 264 T HN 0.693 nan 8.240 nan 0.000 0.533 265 G N 1.393 110.205 108.800 0.021 0.000 2.175 265 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.244 265 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.244 265 G C 0.912 175.927 174.900 0.192 0.000 0.982 265 G CA 0.426 45.604 45.100 0.130 0.000 0.641 265 G HN 1.213 nan 8.290 nan 0.000 0.527 266 V N -1.536 118.409 119.914 0.053 0.000 3.306 266 V HA 0.478 4.598 4.120 -0.001 0.000 0.264 266 V C 0.523 176.615 176.094 -0.004 0.000 1.149 266 V CA 1.609 63.953 62.300 0.073 0.000 1.143 266 V CB -0.392 31.415 31.823 -0.027 0.000 0.767 266 V HN 0.936 nan 8.190 nan 0.000 0.476 267 D N -0.760 119.413 120.400 -0.378 0.000 2.792 267 D HA 0.224 4.863 4.640 -0.001 0.000 0.335 267 D C -0.886 174.732 176.300 -1.137 0.000 1.353 267 D CA 0.190 53.601 54.000 -0.980 0.000 0.839 267 D CB 0.135 40.677 40.800 -0.430 0.000 1.396 267 D HN 0.144 nan 8.370 nan 0.000 0.479 268 D N -0.188 119.537 120.400 -1.125 0.000 2.696 268 D HA 0.179 4.818 4.640 -0.001 0.000 0.269 268 D C -0.207 175.897 176.300 -0.326 0.000 1.319 268 D CA -0.436 53.201 54.000 -0.604 0.000 0.826 268 D CB -0.083 40.409 40.800 -0.514 0.000 1.086 268 D HN 0.271 nan 8.370 nan 0.000 0.481 269 V N 1.209 120.952 119.914 -0.285 0.000 2.673 269 V HA 0.028 4.148 4.120 -0.001 0.000 0.303 269 V C 0.889 176.919 176.094 -0.107 0.000 1.046 269 V CA 0.315 62.524 62.300 -0.151 0.000 1.126 269 V CB 1.087 32.834 31.823 -0.127 0.000 0.934 269 V HN 0.060 nan 8.190 nan 0.000 0.487 270 K N 4.900 125.263 120.400 -0.061 0.000 2.308 270 K HA 0.376 4.696 4.320 -0.001 0.000 0.197 270 K C 0.530 177.099 176.600 -0.052 0.000 1.049 270 K CA 0.984 57.236 56.287 -0.058 0.000 0.991 270 K CB 0.621 33.096 32.500 -0.043 0.000 0.836 270 K HN 0.857 nan 8.250 nan 0.000 0.500 271 G N -0.221 108.574 108.800 -0.009 0.000 2.600 271 G HA2 0.477 4.437 3.960 -0.001 0.000 0.293 271 G HA3 0.477 4.437 3.960 -0.001 0.000 0.293 271 G C -1.675 173.276 174.900 0.086 0.000 1.408 271 G CA -0.539 44.566 45.100 0.007 0.000 0.782 271 G HN -0.160 nan 8.290 nan 0.000 0.482 272 V N 0.421 120.382 119.914 0.078 0.000 2.656 272 V HA 0.710 4.830 4.120 -0.001 0.000 0.307 272 V C -0.690 175.508 176.094 0.175 0.000 1.051 272 V CA -0.711 61.652 62.300 0.106 0.000 0.893 272 V CB 1.314 33.209 31.823 0.118 0.000 0.999 272 V HN 0.846 nan 8.190 nan 0.000 0.426 273 F N 3.061 123.143 119.950 0.220 0.000 2.470 273 F HA 0.867 5.394 4.527 -0.001 0.000 0.329 273 F C -1.169 174.888 175.800 0.428 0.000 1.072 273 F CA -1.619 56.563 58.000 0.304 0.000 0.989 273 F CB 1.383 40.471 39.000 0.146 0.000 1.193 273 F HN 0.392 nan 8.300 nan 0.000 0.481 274 F N 2.682 122.954 119.950 0.538 0.000 2.507 274 F HA 0.809 5.336 4.527 -0.001 0.000 0.328 274 F C -1.235 174.744 175.800 0.298 0.000 1.136 274 F CA -1.037 57.116 58.000 0.255 0.000 0.930 274 F CB 1.267 40.260 39.000 -0.012 0.000 1.166 274 F HN 0.929 nan 8.300 nan 0.000 0.436 275 A N 5.553 128.098 122.820 -0.458 0.000 2.343 275 A HA 0.592 4.911 4.320 -0.001 0.000 0.316 275 A C -2.281 174.927 177.584 -0.626 0.000 1.104 275 A CA -0.469 51.346 52.037 -0.370 0.000 0.768 275 A CB 0.616 19.555 19.000 -0.100 0.000 1.213 275 A HN 0.831 nan 8.150 nan 0.000 0.456 276 W N 3.208 124.181 121.300 -0.545 0.000 2.361 276 W HA 0.690 5.350 4.660 -0.001 0.000 0.314 276 W C -0.592 175.834 176.519 -0.155 0.000 1.041 276 W CA -1.223 55.923 57.345 -0.331 0.000 1.241 276 W CB 1.017 30.391 29.460 -0.143 0.000 1.279 276 W HN 0.959 nan 8.180 nan 0.000 0.436 277 A N 5.267 128.142 122.820 0.090 0.000 2.435 277 A HA 0.666 4.985 4.320 -0.001 0.000 0.304 277 A C -1.470 176.199 177.584 0.142 0.000 1.064 277 A CA -0.751 51.250 52.037 -0.060 0.000 0.727 277 A CB 1.965 20.795 19.000 -0.283 0.000 1.284 277 A HN 0.612 nan 8.150 nan 0.000 0.415 278 Q N 1.295 121.152 119.800 0.095 0.000 2.331 278 Q HA 0.383 4.723 4.340 -0.001 0.000 0.267 278 Q C -0.648 175.380 176.000 0.046 0.000 1.006 278 Q CA -0.624 55.181 55.803 0.003 0.000 0.818 278 Q CB 1.313 29.922 28.738 -0.215 0.000 1.276 278 Q HN 0.706 nan 8.270 nan 0.000 0.450 279 K N 2.994 123.355 120.400 -0.064 0.000 2.416 279 K HA 0.123 4.443 4.320 -0.001 0.000 0.283 279 K C -0.769 175.699 176.600 -0.220 0.000 1.037 279 K CA -0.285 55.803 56.287 -0.332 0.000 0.995 279 K CB 0.581 32.865 32.500 -0.360 0.000 0.938 279 K HN 0.441 nan 8.250 nan 0.000 0.475 280 V N 4.013 123.798 119.914 -0.215 0.000 2.585 280 V HA 0.364 4.483 4.120 -0.001 0.000 0.296 280 V C 0.927 176.948 176.094 -0.122 0.000 1.035 280 V CA 1.096 63.313 62.300 -0.138 0.000 1.084 280 V CB 0.378 32.132 31.823 -0.114 0.000 0.953 280 V HN 1.091 nan 8.190 nan 0.000 0.483 281 G N 0.000 108.747 108.800 -0.088 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925