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 2g8n_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 0.000 177.308 177.300 0.014 0.000 1.155 14 P CA 0.000 63.108 63.100 0.013 0.000 0.800 14 P CB 0.000 31.707 31.700 0.011 0.000 0.726 15 D N -0.104 120.302 120.400 0.010 0.000 2.303 15 D HA 0.453 5.093 4.640 -0.001 0.000 0.236 15 D C 0.817 177.118 176.300 0.003 0.000 1.068 15 D CA 0.021 54.026 54.000 0.009 0.000 0.830 15 D CB 1.305 42.110 40.800 0.008 0.000 1.109 15 D HN 0.404 nan 8.370 nan 0.000 0.496 16 S N 2.456 118.157 115.700 0.001 0.000 2.524 16 S HA 0.137 4.607 4.470 -0.001 0.000 0.216 16 S C 1.951 176.526 174.600 -0.042 0.000 0.987 16 S CA 0.272 58.460 58.200 -0.019 0.000 0.909 16 S CB 0.149 63.342 63.200 -0.012 0.000 0.781 16 S HN 0.440 nan 8.310 nan 0.000 0.521 17 A N 3.374 126.182 122.820 -0.020 0.000 1.892 17 A HA 0.044 4.364 4.320 -0.001 0.000 0.218 17 A C 0.070 177.640 177.584 -0.022 0.000 1.188 17 A CA 1.657 53.683 52.037 -0.019 0.000 0.631 17 A CB -1.911 17.090 19.000 0.002 0.000 0.822 17 A HN 0.506 nan 8.150 nan 0.000 0.447 18 P HA -0.146 nan 4.420 nan 0.000 0.213 18 P C 1.819 179.110 177.300 -0.016 0.000 1.170 18 P CA 1.890 64.986 63.100 -0.007 0.000 0.902 18 P CB -0.455 31.244 31.700 -0.001 0.000 0.789 19 G N -0.393 108.390 108.800 -0.029 0.000 2.440 19 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.218 19 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.218 19 G C 1.504 176.363 174.900 -0.069 0.000 1.154 19 G CA 0.796 45.875 45.100 -0.036 0.000 0.767 19 G HN 0.346 nan 8.290 nan 0.000 0.552 20 Q N 0.183 119.899 119.800 -0.139 0.000 2.119 20 Q HA 0.047 4.387 4.340 -0.001 0.000 0.201 20 Q C 2.981 178.951 176.000 -0.050 0.000 0.972 20 Q CA 1.125 56.809 55.803 -0.198 0.000 0.847 20 Q CB -0.254 28.323 28.738 -0.268 0.000 0.903 20 Q HN 0.487 nan 8.270 nan 0.000 0.433 21 A N 1.177 123.990 122.820 -0.012 0.000 1.969 21 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 21 A C 2.289 179.899 177.584 0.043 0.000 1.169 21 A CA 1.432 53.488 52.037 0.031 0.000 0.635 21 A CB -0.622 18.395 19.000 0.029 0.000 0.810 21 A HN 0.384 nan 8.150 nan 0.000 0.445 22 A N -0.421 122.416 122.820 0.029 0.000 1.873 22 A HA 0.021 4.341 4.320 -0.001 0.000 0.215 22 A C 2.229 179.852 177.584 0.065 0.000 1.186 22 A CA 1.735 53.796 52.037 0.040 0.000 0.616 22 A CB -0.970 18.048 19.000 0.030 0.000 0.823 22 A HN 0.354 nan 8.150 nan 0.000 0.442 23 V N 0.051 120.010 119.914 0.074 0.000 2.233 23 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 23 V C 3.099 179.303 176.094 0.184 0.000 1.050 23 V CA 2.149 64.538 62.300 0.149 0.000 1.010 23 V CB -1.458 30.448 31.823 0.138 0.000 0.637 23 V HN 0.627 nan 8.190 nan 0.000 0.444 24 A N -0.472 122.399 122.820 0.084 0.000 1.927 24 A HA -0.322 3.997 4.320 -0.001 0.000 0.220 24 A C 2.571 180.299 177.584 0.239 0.000 1.185 24 A CA 2.747 54.872 52.037 0.147 0.000 0.639 24 A CB -0.987 18.140 19.000 0.213 0.000 0.820 24 A HN 0.533 nan 8.150 nan 0.000 0.451 25 S N -0.531 115.264 115.700 0.157 0.000 2.343 25 S HA -0.069 4.401 4.470 -0.001 0.000 0.219 25 S C 2.237 176.903 174.600 0.110 0.000 1.033 25 S CA 1.845 60.120 58.200 0.124 0.000 1.014 25 S CB -0.635 62.611 63.200 0.078 0.000 0.915 25 S HN 0.994 nan 8.310 nan 0.000 0.435 26 A N -0.093 122.769 122.820 0.070 0.000 1.948 26 A HA -0.093 4.226 4.320 -0.001 0.000 0.220 26 A C 1.935 179.489 177.584 -0.050 0.000 1.177 26 A CA 1.778 53.800 52.037 -0.024 0.000 0.636 26 A CB -1.231 17.709 19.000 -0.100 0.000 0.815 26 A HN 0.746 nan 8.150 nan 0.000 0.449 27 Y N 0.422 120.787 120.300 0.109 0.000 2.639 27 Y HA -0.130 4.420 4.550 -0.000 0.000 0.297 27 Y C 2.468 178.489 175.900 0.202 0.000 1.151 27 Y CA 1.307 59.501 58.100 0.157 0.000 1.335 27 Y CB -0.196 38.320 38.460 0.092 0.000 0.994 27 Y HN 0.490 nan 8.280 nan 0.000 0.548 28 Q N -0.556 119.400 119.800 0.260 0.000 2.437 28 Q HA -0.128 4.211 4.340 -0.001 0.000 0.210 28 Q C 1.687 177.785 176.000 0.164 0.000 0.972 28 Q CA 0.877 56.802 55.803 0.203 0.000 0.903 28 Q CB -0.008 28.818 28.738 0.146 0.000 0.967 28 Q HN 0.353 nan 8.270 nan 0.000 0.486 29 R N -0.654 119.931 120.500 0.140 0.000 2.397 29 R HA 0.129 4.469 4.340 -0.001 0.000 0.241 29 R C -0.358 176.014 176.300 0.120 0.000 0.914 29 R CA -0.326 55.830 56.100 0.092 0.000 1.071 29 R CB 0.380 30.694 30.300 0.024 0.000 1.116 29 R HN 0.051 nan 8.270 nan 0.000 0.524 30 F N 2.198 122.173 119.950 0.042 0.000 2.571 30 F HA -0.013 4.513 4.527 -0.001 0.000 0.384 30 F C 0.003 175.859 175.800 0.095 0.000 1.058 30 F CA 0.485 58.527 58.000 0.070 0.000 1.200 30 F CB 0.426 39.549 39.000 0.205 0.000 1.077 30 F HN -0.038 nan 8.300 nan 0.000 0.558 31 E N 8.547 128.579 120.200 -0.279 0.000 2.101 31 E HA 0.158 4.508 4.350 -0.001 0.000 0.260 31 E C -1.877 174.596 176.600 -0.211 0.000 0.897 31 E CA -1.778 54.545 56.400 -0.127 0.000 0.744 31 E CB 1.279 30.930 29.700 -0.083 0.000 1.140 31 E HN 0.462 nan 8.360 nan 0.000 0.419 32 P HA -0.259 nan 4.420 nan 0.000 0.216 32 P C 1.259 178.643 177.300 0.141 0.000 1.167 32 P CA 1.157 64.367 63.100 0.184 0.000 0.914 32 P CB 0.283 32.139 31.700 0.260 0.000 0.793 33 R N -0.645 119.918 120.500 0.105 0.000 2.091 33 R HA -0.091 4.249 4.340 -0.001 0.000 0.238 33 R C 2.251 178.587 176.300 0.061 0.000 1.136 33 R CA 1.937 58.096 56.100 0.098 0.000 0.959 33 R CB -1.814 28.540 30.300 0.089 0.000 0.856 33 R HN 0.201 nan 8.270 nan 0.000 0.437 34 A N 0.059 122.889 122.820 0.018 0.000 1.898 34 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 34 A C 2.121 179.698 177.584 -0.011 0.000 1.181 34 A CA 1.224 53.255 52.037 -0.010 0.000 0.620 34 A CB -0.777 18.197 19.000 -0.042 0.000 0.819 34 A HN 0.395 nan 8.150 nan 0.000 0.442 35 Y N 0.672 120.878 120.300 -0.156 0.000 2.097 35 Y HA -0.229 4.321 4.550 -0.001 0.000 0.282 35 Y C 2.003 177.899 175.900 -0.007 0.000 1.152 35 Y CA 2.057 60.093 58.100 -0.105 0.000 1.136 35 Y CB -0.473 37.884 38.460 -0.171 0.000 0.975 35 Y HN 0.222 nan 8.280 nan 0.000 0.498 36 L N 0.066 121.315 121.223 0.044 0.000 2.013 36 L HA -0.290 4.049 4.340 -0.001 0.000 0.212 36 L C 2.824 179.626 176.870 -0.112 0.000 1.073 36 L CA 2.021 56.789 54.840 -0.119 0.000 0.753 36 L CB -0.677 41.184 42.059 -0.330 0.000 0.890 36 L HN 0.188 nan 8.230 nan 0.000 0.432 37 R N 0.220 120.706 120.500 -0.023 0.000 2.081 37 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 37 R C 2.062 178.304 176.300 -0.096 0.000 1.131 37 R CA 1.715 57.816 56.100 0.002 0.000 0.960 37 R CB -0.170 30.142 30.300 0.019 0.000 0.856 37 R HN 0.418 nan 8.270 nan 0.000 0.436 38 N N 0.633 119.238 118.700 -0.159 0.000 2.244 38 N HA -0.115 4.625 4.740 -0.001 0.000 0.183 38 N C 0.920 176.223 175.510 -0.345 0.000 1.016 38 N CA 1.192 54.119 53.050 -0.206 0.000 0.866 38 N CB -0.180 38.203 38.487 -0.173 0.000 0.980 38 N HN 0.381 nan 8.380 nan 0.000 0.430 39 N N -1.092 117.280 118.700 -0.546 0.000 2.397 39 N HA 0.068 4.808 4.740 -0.001 0.000 0.190 39 N C 0.479 175.354 175.510 -1.059 0.000 1.099 39 N CA 0.271 52.787 53.050 -0.890 0.000 0.876 39 N CB 0.283 37.984 38.487 -1.310 0.000 1.143 39 N HN 0.305 nan 8.380 nan 0.000 0.468 40 Y N 0.697 120.855 120.300 -0.237 0.000 2.481 40 Y HA 0.486 5.036 4.550 -0.001 0.000 0.247 40 Y C 0.947 176.908 175.900 0.101 0.000 1.151 40 Y CA -0.521 57.527 58.100 -0.088 0.000 1.238 40 Y CB 0.647 38.904 38.460 -0.339 0.000 1.179 40 Y HN -0.091 nan 8.280 nan 0.000 0.524 41 A N 0.818 123.706 122.820 0.112 0.000 2.269 41 A HA 0.596 4.916 4.320 -0.001 0.000 0.319 41 A C -2.549 175.050 177.584 0.025 0.000 1.110 41 A CA -1.792 50.312 52.037 0.112 0.000 0.847 41 A CB 0.185 19.231 19.000 0.076 0.000 1.161 41 A HN -0.097 nan 8.150 nan 0.000 0.497 42 P HA 0.116 nan 4.420 nan 0.000 0.271 42 P C -1.663 175.616 177.300 -0.035 0.000 1.233 42 P CA -0.760 62.334 63.100 -0.010 0.000 0.789 42 P CB 0.230 31.928 31.700 -0.002 0.000 0.951 43 P HA -0.017 nan 4.420 nan 0.000 0.222 43 P C 1.128 178.416 177.300 -0.020 0.000 1.153 43 P CA 1.320 64.416 63.100 -0.006 0.000 0.798 43 P CB 0.272 31.934 31.700 -0.063 0.000 0.796 44 R N -0.018 120.433 120.500 -0.082 0.000 2.096 44 R HA -0.024 4.316 4.340 -0.001 0.000 0.235 44 R C 2.375 178.625 176.300 -0.082 0.000 1.127 44 R CA 1.531 57.565 56.100 -0.110 0.000 0.968 44 R CB -0.988 29.180 30.300 -0.218 0.000 0.861 44 R HN 0.235 nan 8.270 nan 0.000 0.440 45 G N 0.694 109.473 108.800 -0.034 0.000 3.181 45 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.219 45 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.219 45 G C -0.425 174.449 174.900 -0.044 0.000 1.182 45 G CA -0.314 44.824 45.100 0.063 0.000 0.791 45 G HN 0.126 nan 8.290 nan 0.000 0.537 46 D N 0.714 121.076 120.400 -0.063 0.000 2.352 46 D HA 0.141 4.781 4.640 -0.001 0.000 0.245 46 D C 1.358 177.562 176.300 -0.161 0.000 1.224 46 D CA -0.374 53.576 54.000 -0.084 0.000 0.879 46 D CB 0.492 41.276 40.800 -0.028 0.000 1.057 46 D HN 0.063 nan 8.370 nan 0.000 0.491 47 L N 2.924 123.998 121.223 -0.248 0.000 2.591 47 L HA 0.080 4.420 4.340 -0.001 0.000 0.228 47 L C 1.555 178.259 176.870 -0.276 0.000 1.133 47 L CA -0.170 54.430 54.840 -0.400 0.000 0.880 47 L CB 0.025 41.720 42.059 -0.607 0.000 1.033 47 L HN 0.503 nan 8.230 nan 0.000 0.450 48 C N -0.616 118.606 119.300 -0.130 0.000 2.634 48 C HA 0.088 4.548 4.460 -0.001 0.000 0.268 48 C C 1.404 176.374 174.990 -0.034 0.000 1.322 48 C CA -0.402 58.586 59.018 -0.049 0.000 1.737 48 C CB -0.913 26.808 27.740 -0.031 0.000 1.976 48 C HN 0.475 nan 8.230 nan 0.000 0.547 49 N N 1.732 120.402 118.700 -0.051 0.000 2.405 49 N HA 0.121 4.861 4.740 -0.001 0.000 0.260 49 N C -1.716 173.792 175.510 -0.004 0.000 1.152 49 N CA -1.676 51.358 53.050 -0.028 0.000 0.948 49 N CB 1.024 39.496 38.487 -0.025 0.000 1.111 49 N HN 0.127 nan 8.380 nan 0.000 0.485 50 P HA -0.110 nan 4.420 nan 0.000 0.218 50 P C 0.456 177.807 177.300 0.085 0.000 1.148 50 P CA 1.137 64.270 63.100 0.054 0.000 0.822 50 P CB 0.130 31.861 31.700 0.051 0.000 0.784 51 N N -0.840 117.906 118.700 0.076 0.000 2.398 51 N HA 0.042 4.782 4.740 -0.001 0.000 0.188 51 N C 0.904 176.531 175.510 0.196 0.000 1.122 51 N CA 0.084 53.209 53.050 0.125 0.000 0.866 51 N CB -0.889 37.639 38.487 0.068 0.000 0.970 51 N HN -0.083 nan 8.380 nan 0.000 0.462 52 G N -0.400 108.470 108.800 0.116 0.000 2.636 52 G HA2 0.176 4.135 3.960 -0.001 0.000 0.246 52 G HA3 0.176 4.135 3.960 -0.001 0.000 0.246 52 G C 0.823 175.704 174.900 -0.030 0.000 1.216 52 G CA -0.280 44.874 45.100 0.090 0.000 0.854 52 G HN 0.119 nan 8.290 nan 0.000 0.572 53 V N 1.746 121.540 119.914 -0.199 0.000 2.548 53 V HA 0.004 4.123 4.120 -0.001 0.000 0.249 53 V C 2.593 178.580 176.094 -0.179 0.000 1.055 53 V CA 2.841 64.788 62.300 -0.588 0.000 1.065 53 V CB -0.799 30.761 31.823 -0.438 0.000 0.681 53 V HN 0.843 nan 8.190 nan 0.000 0.462 54 G N 0.241 108.968 108.800 -0.123 0.000 2.480 54 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.216 54 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.216 54 G C -0.191 174.637 174.900 -0.120 0.000 1.200 54 G CA 1.173 46.205 45.100 -0.114 0.000 0.782 54 G HN 0.525 nan 8.290 nan 0.000 0.554 55 P HA -0.123 nan 4.420 nan 0.000 0.216 55 P C 1.314 178.649 177.300 0.058 0.000 1.150 55 P CA 1.095 64.150 63.100 -0.075 0.000 0.837 55 P CB -0.093 31.582 31.700 -0.041 0.000 0.786 56 W N 1.697 122.920 121.300 -0.128 0.000 2.333 56 W HA -0.228 4.432 4.660 -0.000 0.000 0.316 56 W C 2.349 178.797 176.519 -0.118 0.000 1.215 56 W CA 1.969 59.246 57.345 -0.114 0.000 1.278 56 W CB -0.709 28.611 29.460 -0.234 0.000 1.154 56 W HN -0.257 nan 8.180 nan 0.000 0.486 57 K N 0.325 120.670 120.400 -0.092 0.000 2.057 57 K HA -0.143 4.177 4.320 -0.001 0.000 0.207 57 K C 2.123 178.545 176.600 -0.297 0.000 1.049 57 K CA 2.116 58.185 56.287 -0.363 0.000 0.931 57 K CB -0.823 31.694 32.500 0.027 0.000 0.714 57 K HN 0.330 nan 8.250 nan 0.000 0.440 58 L N 0.147 121.317 121.223 -0.088 0.000 2.083 58 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 58 L C 2.729 179.552 176.870 -0.078 0.000 1.083 58 L CA 1.517 56.358 54.840 0.003 0.000 0.752 58 L CB -0.393 41.747 42.059 0.134 0.000 0.899 58 L HN 0.268 nan 8.230 nan 0.000 0.433 59 R N -0.774 119.651 120.500 -0.126 0.000 2.115 59 R HA -0.154 4.186 4.340 -0.001 0.000 0.230 59 R C 2.458 178.585 176.300 -0.289 0.000 1.111 59 R CA 1.357 57.370 56.100 -0.146 0.000 0.976 59 R CB -0.327 29.916 30.300 -0.095 0.000 0.870 59 R HN 0.348 nan 8.270 nan 0.000 0.445 60 C N 0.457 119.438 119.300 -0.532 0.000 2.442 60 C HA -0.054 4.405 4.460 -0.001 0.000 0.279 60 C C 2.551 177.160 174.990 -0.635 0.000 1.237 60 C CA 0.777 59.348 59.018 -0.745 0.000 1.722 60 C CB -0.913 26.083 27.740 -1.240 0.000 2.056 60 C HN 0.526 nan 8.230 nan 0.000 0.469 61 L N 0.847 121.756 121.223 -0.523 0.000 2.012 61 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 61 L C 2.878 179.711 176.870 -0.062 0.000 1.073 61 L CA 1.809 56.477 54.840 -0.286 0.000 0.748 61 L CB -0.867 41.140 42.059 -0.087 0.000 0.891 61 L HN 0.393 nan 8.230 nan 0.000 0.431 62 A N -0.346 122.450 122.820 -0.040 0.000 1.865 62 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 62 A C 2.225 179.798 177.584 -0.018 0.000 1.191 62 A CA 1.910 53.964 52.037 0.029 0.000 0.623 62 A CB -0.627 18.374 19.000 0.002 0.000 0.826 62 A HN 0.509 nan 8.150 nan 0.000 0.444 63 Q N -1.003 118.739 119.800 -0.098 0.000 2.096 63 Q HA -0.145 4.195 4.340 -0.001 0.000 0.204 63 Q C 2.236 178.139 176.000 -0.160 0.000 0.982 63 Q CA 1.977 57.723 55.803 -0.095 0.000 0.850 63 Q CB -0.540 28.143 28.738 -0.091 0.000 0.901 63 Q HN 0.689 nan 8.270 nan 0.000 0.422 64 T N 0.683 115.058 114.554 -0.298 0.000 2.684 64 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 64 T C 1.390 175.670 174.700 -0.700 0.000 1.036 64 T CA 1.310 63.062 62.100 -0.581 0.000 1.148 64 T CB -0.340 68.066 68.868 -0.769 0.000 0.863 64 T HN 0.208 nan 8.240 nan 0.000 0.436 65 F N 1.144 120.869 119.950 -0.374 0.000 2.456 65 F HA 0.205 4.731 4.527 -0.001 0.000 0.298 65 F C 2.514 178.111 175.800 -0.338 0.000 1.104 65 F CA 0.316 58.042 58.000 -0.457 0.000 1.435 65 F CB -0.308 38.451 39.000 -0.401 0.000 1.078 65 F HN 0.113 nan 8.300 nan 0.000 0.546 66 A N -0.035 122.769 122.820 -0.027 0.000 2.067 66 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 66 A C 2.197 179.773 177.584 -0.013 0.000 1.158 66 A CA 1.800 53.848 52.037 0.019 0.000 0.661 66 A CB -1.311 17.701 19.000 0.021 0.000 0.801 66 A HN 0.399 nan 8.150 nan 0.000 0.452 67 T N -3.961 110.549 114.554 -0.074 0.000 3.007 67 T HA 0.268 4.618 4.350 -0.001 0.000 0.270 67 T C 1.676 176.368 174.700 -0.013 0.000 1.107 67 T CA 1.238 63.328 62.100 -0.017 0.000 1.118 67 T CB -0.423 68.465 68.868 0.034 0.000 0.889 67 T HN 1.622 nan 8.240 nan 0.000 0.506 68 G N 1.453 110.216 108.800 -0.062 0.000 2.212 68 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.266 68 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.266 68 G C 0.702 175.571 174.900 -0.051 0.000 0.978 68 G CA 0.463 45.545 45.100 -0.030 0.000 0.632 68 G HN 0.598 nan 8.290 nan 0.000 0.537 69 E N -0.473 119.691 120.200 -0.061 0.000 2.516 69 E HA 0.193 4.543 4.350 -0.001 0.000 0.199 69 E C 0.304 176.776 176.600 -0.213 0.000 1.069 69 E CA 0.664 57.050 56.400 -0.023 0.000 0.876 69 E CB 0.321 30.128 29.700 0.177 0.000 0.843 69 E HN 0.376 nan 8.360 nan 0.000 0.530 70 V N 1.792 121.530 119.914 -0.293 0.000 2.289 70 V HA 0.180 4.300 4.120 -0.001 0.000 0.272 70 V C -0.319 175.785 176.094 0.017 0.000 1.026 70 V CA -0.476 61.676 62.300 -0.246 0.000 0.807 70 V CB 0.938 32.469 31.823 -0.488 0.000 1.044 70 V HN 0.088 nan 8.190 nan 0.000 0.443 71 S N 2.194 117.900 115.700 0.011 0.000 2.705 71 S HA 1.047 5.517 4.470 -0.001 0.000 0.280 71 S C -0.137 174.350 174.600 -0.188 0.000 1.174 71 S CA -0.246 57.754 58.200 -0.333 0.000 0.823 71 S CB 2.506 65.600 63.200 -0.176 0.000 1.162 71 S HN 1.452 nan 8.310 nan 0.000 0.487 72 G N 0.229 108.805 108.800 -0.373 0.000 2.356 72 G HA2 0.292 4.251 3.960 -0.001 0.000 0.266 72 G HA3 0.292 4.251 3.960 -0.001 0.000 0.266 72 G C -0.340 174.551 174.900 -0.015 0.000 1.312 72 G CA -0.131 44.963 45.100 -0.010 0.000 0.922 72 G HN 0.786 nan 8.290 nan 0.000 0.480 73 R N -0.759 119.839 120.500 0.163 0.000 2.191 73 R HA 0.326 4.666 4.340 -0.001 0.000 0.196 73 R C 0.901 177.360 176.300 0.265 0.000 0.991 73 R CA 1.579 57.767 56.100 0.147 0.000 1.075 73 R CB 0.249 30.603 30.300 0.091 0.000 1.040 73 R HN 0.829 nan 8.270 nan 0.000 0.526 74 T N -0.549 114.192 114.554 0.312 0.000 2.841 74 T HA 0.541 4.891 4.350 -0.001 0.000 0.283 74 T C -0.898 173.858 174.700 0.094 0.000 1.000 74 T CA -0.879 61.344 62.100 0.205 0.000 0.977 74 T CB 1.964 70.892 68.868 0.100 0.000 0.979 74 T HN 0.048 nan 8.240 nan 0.000 0.446 75 L N 2.955 124.130 121.223 -0.080 0.000 2.381 75 L HA 0.825 5.164 4.340 -0.001 0.000 0.268 75 L C -1.693 175.072 176.870 -0.175 0.000 0.997 75 L CA -1.074 53.563 54.840 -0.338 0.000 0.818 75 L CB 1.698 43.323 42.059 -0.722 0.000 1.310 75 L HN 0.856 nan 8.230 nan 0.000 0.416 76 I N 3.229 123.706 120.570 -0.156 0.000 2.436 76 I HA 0.345 4.515 4.170 -0.001 0.000 0.289 76 I C -1.204 174.843 176.117 -0.116 0.000 1.010 76 I CA -0.604 60.633 61.300 -0.105 0.000 1.098 76 I CB 1.940 39.901 38.000 -0.065 0.000 1.266 76 I HN 0.601 nan 8.210 nan 0.000 0.434 77 D N 7.346 127.676 120.400 -0.116 0.000 2.317 77 D HA 0.316 4.955 4.640 -0.001 0.000 0.234 77 D C -0.578 175.659 176.300 -0.104 0.000 1.112 77 D CA -0.308 53.616 54.000 -0.126 0.000 0.840 77 D CB 0.954 41.660 40.800 -0.156 0.000 1.078 77 D HN 0.126 nan 8.370 nan 0.000 0.486 78 I N 3.579 124.091 120.570 -0.096 0.000 2.312 78 I HA 0.305 4.475 4.170 -0.001 0.000 0.291 78 I C 1.395 177.456 176.117 -0.094 0.000 1.031 78 I CA -0.358 60.889 61.300 -0.088 0.000 1.293 78 I CB 0.279 38.229 38.000 -0.084 0.000 1.403 78 I HN 0.775 nan 8.210 nan 0.000 0.484 79 G N 4.724 113.465 108.800 -0.097 0.000 2.333 79 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.296 79 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.296 79 G C 0.903 175.743 174.900 -0.099 0.000 1.059 79 G CA 0.450 45.484 45.100 -0.110 0.000 1.050 79 G HN 0.631 nan 8.290 nan 0.000 0.508 80 S N -0.306 115.331 115.700 -0.105 0.000 2.419 80 S HA 0.220 4.690 4.470 -0.001 0.000 0.235 80 S C 2.497 177.043 174.600 -0.089 0.000 1.019 80 S CA 1.426 59.553 58.200 -0.120 0.000 0.982 80 S CB -0.393 62.725 63.200 -0.137 0.000 0.789 80 S HN 2.449 nan 8.310 nan 0.000 0.490 81 G N 2.135 110.880 108.800 -0.092 0.000 2.566 81 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.280 81 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.280 81 G C -2.442 172.462 174.900 0.007 0.000 1.225 81 G CA 0.158 45.212 45.100 -0.077 0.000 0.966 81 G HN 0.374 nan 8.290 nan 0.000 0.560 82 P HA 0.258 nan 4.420 nan 0.000 0.274 82 P C 0.174 177.546 177.300 0.120 0.000 1.673 82 P CA 0.999 64.183 63.100 0.139 0.000 1.193 82 P CB 0.283 32.121 31.700 0.231 0.000 1.571 83 T N -2.857 111.673 114.554 -0.039 0.000 2.932 83 T HA 0.485 4.835 4.350 -0.001 0.000 0.289 83 T C 0.767 174.993 174.700 -0.789 0.000 1.039 83 T CA -0.568 61.330 62.100 -0.338 0.000 1.024 83 T CB 1.980 70.684 68.868 -0.272 0.000 1.090 83 T HN -0.145 nan 8.240 nan 0.000 0.496 84 V N -0.702 118.304 119.914 -1.514 0.000 3.451 84 V HA 0.217 4.337 4.120 -0.001 0.000 0.288 84 V C 1.736 177.135 176.094 -1.158 0.000 1.502 84 V CA 0.328 61.869 62.300 -1.265 0.000 1.026 84 V CB -1.633 29.310 31.823 -1.467 0.000 0.840 84 V HN 0.941 nan 8.190 nan 0.000 0.437 85 Y N 2.921 122.472 120.300 -1.248 0.000 2.241 85 Y HA -0.195 4.355 4.550 -0.001 0.000 0.286 85 Y C 2.357 178.068 175.900 -0.314 0.000 1.166 85 Y CA 1.971 59.694 58.100 -0.629 0.000 1.203 85 Y CB -0.859 37.343 38.460 -0.429 0.000 0.977 85 Y HN 0.454 nan 8.280 nan 0.000 0.529 86 Q N 1.212 120.106 119.800 -1.510 0.000 2.500 86 Q HA -0.071 4.269 4.340 -0.001 0.000 0.213 86 Q C 1.223 176.973 176.000 -0.416 0.000 0.974 86 Q CA 1.419 56.702 55.803 -0.866 0.000 0.918 86 Q CB -0.436 27.793 28.738 -0.848 0.000 0.980 86 Q HN 0.736 nan 8.270 nan 0.000 0.505 87 L N -0.057 120.912 121.223 -0.424 0.000 2.766 87 L HA 0.202 4.542 4.340 -0.001 0.000 0.242 87 L C 1.873 178.608 176.870 -0.224 0.000 1.136 87 L CA -0.185 54.480 54.840 -0.291 0.000 0.933 87 L CB 0.098 41.981 42.059 -0.294 0.000 1.241 87 L HN 0.048 nan 8.230 nan 0.000 0.522 88 L N -0.559 120.554 121.223 -0.183 0.000 2.046 88 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 88 L C 2.424 179.245 176.870 -0.081 0.000 1.077 88 L CA 1.327 56.116 54.840 -0.084 0.000 0.747 88 L CB -0.306 41.757 42.059 0.006 0.000 0.896 88 L HN 0.200 nan 8.230 nan 0.000 0.432 89 S N -0.734 114.905 115.700 -0.102 0.000 2.458 89 S HA 0.070 4.540 4.470 -0.001 0.000 0.223 89 S C 2.079 176.402 174.600 -0.461 0.000 1.019 89 S CA 0.716 58.839 58.200 -0.128 0.000 0.937 89 S CB 0.118 63.341 63.200 0.038 0.000 0.788 89 S HN 0.435 nan 8.310 nan 0.000 0.511 90 A N 1.130 123.521 122.820 -0.715 0.000 1.968 90 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 90 A C 2.437 179.832 177.584 -0.315 0.000 1.169 90 A CA 1.409 52.796 52.037 -1.085 0.000 0.638 90 A CB -1.341 17.264 19.000 -0.658 0.000 0.812 90 A HN 0.788 nan 8.150 nan 0.000 0.446 91 C N 0.109 119.295 119.300 -0.189 0.000 2.409 91 C HA -0.052 4.407 4.460 -0.001 0.000 0.284 91 C C 2.678 177.616 174.990 -0.087 0.000 1.354 91 C CA 1.057 60.032 59.018 -0.072 0.000 1.787 91 C CB -1.814 25.893 27.740 -0.054 0.000 1.900 91 C HN 0.696 nan 8.230 nan 0.000 0.520 92 S N -1.098 114.489 115.700 -0.187 0.000 2.603 92 S HA 0.046 4.515 4.470 -0.001 0.000 0.220 92 S C 1.278 175.589 174.600 -0.482 0.000 0.967 92 S CA 0.494 58.510 58.200 -0.305 0.000 0.920 92 S CB -0.922 62.060 63.200 -0.364 0.000 0.773 92 S HN 0.870 nan 8.310 nan 0.000 0.529 93 H N -0.574 118.373 119.070 -0.204 0.000 2.986 93 H HA 0.391 4.946 4.556 -0.001 0.000 0.267 93 H C -0.979 173.919 175.328 -0.716 0.000 1.072 93 H CA -0.092 55.723 56.048 -0.388 0.000 1.202 93 H CB 0.428 29.960 29.762 -0.382 0.000 1.535 93 H HN 0.418 nan 8.280 nan 0.000 0.522 94 F N 1.851 121.801 119.950 -0.001 0.000 2.562 94 F HA 0.155 4.682 4.527 0.000 0.000 0.319 94 F C 1.303 177.090 175.800 -0.022 0.000 1.154 94 F CA -0.891 57.112 58.000 0.005 0.000 0.931 94 F CB 1.721 40.726 39.000 0.008 0.000 1.198 94 F HN -0.022 nan 8.300 nan 0.000 0.444 95 E N 0.548 120.805 120.200 0.094 0.000 2.285 95 E HA -0.097 4.253 4.350 -0.001 0.000 0.194 95 E C -0.375 176.267 176.600 0.069 0.000 0.997 95 E CA 0.787 57.218 56.400 0.052 0.000 0.845 95 E CB 0.476 30.187 29.700 0.018 0.000 0.782 95 E HN 0.472 nan 8.360 nan 0.000 0.491 96 D N 0.868 121.332 120.400 0.107 0.000 2.481 96 D HA 0.346 4.985 4.640 -0.001 0.000 0.246 96 D C -1.053 175.290 176.300 0.071 0.000 1.109 96 D CA -0.601 53.443 54.000 0.074 0.000 0.845 96 D CB 0.964 41.801 40.800 0.062 0.000 1.160 96 D HN 0.052 nan 8.370 nan 0.000 0.534 97 I N 2.402 122.993 120.570 0.034 0.000 2.465 97 I HA 0.216 4.385 4.170 -0.001 0.000 0.291 97 I C 0.016 176.121 176.117 -0.019 0.000 1.014 97 I CA -0.583 60.713 61.300 -0.007 0.000 1.093 97 I CB 2.335 40.324 38.000 -0.019 0.000 1.267 97 I HN 0.134 nan 8.210 nan 0.000 0.431 98 T N 7.151 121.681 114.554 -0.039 0.000 2.771 98 T HA 0.562 4.912 4.350 -0.001 0.000 0.281 98 T C -0.118 174.548 174.700 -0.058 0.000 0.982 98 T CA -0.467 61.610 62.100 -0.037 0.000 0.978 98 T CB 0.973 69.821 68.868 -0.034 0.000 0.930 98 T HN 0.373 nan 8.240 nan 0.000 0.447 99 M N 2.720 122.290 119.600 -0.051 0.000 2.528 99 M HA 0.617 5.097 4.480 -0.001 0.000 0.318 99 M C 0.282 176.548 176.300 -0.058 0.000 1.195 99 M CA -0.716 54.541 55.300 -0.070 0.000 1.000 99 M CB 2.080 34.640 32.600 -0.067 0.000 1.615 99 M HN 0.759 nan 8.290 nan 0.000 0.469 100 T N -1.743 112.770 114.554 -0.068 0.000 2.821 100 T HA 0.749 5.099 4.350 -0.001 0.000 0.306 100 T C -1.689 172.972 174.700 -0.065 0.000 1.313 100 T CA -0.852 61.213 62.100 -0.058 0.000 1.012 100 T CB 2.518 71.353 68.868 -0.055 0.000 1.298 100 T HN 0.733 nan 8.240 nan 0.000 0.502 101 D N -1.000 119.367 120.400 -0.055 0.000 2.720 101 D HA 0.366 5.005 4.640 -0.001 0.000 0.239 101 D C -0.246 176.039 176.300 -0.026 0.000 1.218 101 D CA -0.643 53.322 54.000 -0.057 0.000 0.748 101 D CB 1.345 42.098 40.800 -0.078 0.000 1.387 101 D HN 0.418 nan 8.370 nan 0.000 0.438 102 F N 1.816 121.653 119.950 -0.187 0.000 2.146 102 F HA 0.309 4.836 4.527 -0.001 0.000 0.298 102 F C 0.202 175.928 175.800 -0.122 0.000 1.096 102 F CA 0.920 58.821 58.000 -0.165 0.000 1.275 102 F CB 0.190 39.044 39.000 -0.243 0.000 1.008 102 F HN 0.285 nan 8.300 nan 0.000 0.480 103 L N 1.213 122.409 121.223 -0.045 0.000 2.290 103 L HA 0.122 4.461 4.340 -0.001 0.000 0.284 103 L C 1.604 178.439 176.870 -0.059 0.000 1.078 103 L CA -0.129 54.671 54.840 -0.066 0.000 0.815 103 L CB 1.101 43.169 42.059 0.015 0.000 1.162 103 L HN 0.138 nan 8.230 nan 0.000 0.435 104 E N 2.375 122.535 120.200 -0.066 0.000 2.077 104 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 104 E C 1.782 178.396 176.600 0.023 0.000 0.989 104 E CA 1.706 58.087 56.400 -0.032 0.000 0.800 104 E CB 0.281 29.959 29.700 -0.036 0.000 0.746 104 E HN 0.678 nan 8.360 nan 0.000 0.452 105 V N -1.115 118.834 119.914 0.058 0.000 2.720 105 V HA -0.194 3.925 4.120 -0.001 0.000 0.256 105 V C 1.632 177.798 176.094 0.120 0.000 1.082 105 V CA 2.068 64.428 62.300 0.101 0.000 1.101 105 V CB -0.867 31.041 31.823 0.142 0.000 0.693 105 V HN 0.161 nan 8.190 nan 0.000 0.479 106 N N 0.351 119.110 118.700 0.098 0.000 2.207 106 N HA 0.006 4.745 4.740 -0.001 0.000 0.182 106 N C 2.077 177.627 175.510 0.067 0.000 1.020 106 N CA 0.903 54.010 53.050 0.095 0.000 0.858 106 N CB -0.144 38.354 38.487 0.017 0.000 0.991 106 N HN 0.425 nan 8.380 nan 0.000 0.427 107 R N 0.911 121.432 120.500 0.034 0.000 2.120 107 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 107 R C 1.876 178.212 176.300 0.059 0.000 1.123 107 R CA 1.082 57.199 56.100 0.029 0.000 0.975 107 R CB -0.126 30.174 30.300 0.001 0.000 0.866 107 R HN 0.434 nan 8.270 nan 0.000 0.446 108 Q N -0.074 119.767 119.800 0.069 0.000 2.187 108 Q HA -0.151 4.188 4.340 -0.001 0.000 0.199 108 Q C 1.821 177.892 176.000 0.118 0.000 0.957 108 Q CA 0.941 56.794 55.803 0.083 0.000 0.857 108 Q CB 0.112 28.895 28.738 0.075 0.000 0.929 108 Q HN 0.168 nan 8.270 nan 0.000 0.453 109 E N 1.146 121.428 120.200 0.137 0.000 2.110 109 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 109 E C 1.726 178.459 176.600 0.222 0.000 0.988 109 E CA 0.969 57.478 56.400 0.182 0.000 0.804 109 E CB -0.137 29.677 29.700 0.190 0.000 0.745 109 E HN 0.278 nan 8.360 nan 0.000 0.458 110 L N -0.711 120.619 121.223 0.178 0.000 2.093 110 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 110 L C 2.441 179.452 176.870 0.234 0.000 1.085 110 L CA 1.093 56.052 54.840 0.199 0.000 0.755 110 L CB -0.709 41.412 42.059 0.103 0.000 0.904 110 L HN 0.306 nan 8.230 nan 0.000 0.435 111 G N -0.135 108.762 108.800 0.162 0.000 2.422 111 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.218 111 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.218 111 G C 1.745 176.733 174.900 0.147 0.000 1.146 111 G CA 0.289 45.468 45.100 0.132 0.000 0.769 111 G HN 0.266 nan 8.290 nan 0.000 0.547 112 R N -1.116 119.492 120.500 0.180 0.000 2.092 112 R HA -0.081 4.258 4.340 -0.001 0.000 0.231 112 R C 2.278 178.707 176.300 0.215 0.000 1.119 112 R CA 1.210 57.414 56.100 0.173 0.000 0.970 112 R CB -0.433 29.977 30.300 0.185 0.000 0.864 112 R HN 0.550 nan 8.270 nan 0.000 0.440 113 W N 1.652 123.036 121.300 0.140 0.000 2.418 113 W HA -0.042 4.618 4.660 -0.001 0.000 0.292 113 W C 1.676 178.267 176.519 0.120 0.000 1.213 113 W CA 0.944 58.391 57.345 0.171 0.000 1.283 113 W CB -0.203 29.410 29.460 0.255 0.000 1.119 113 W HN -0.076 nan 8.180 nan 0.000 0.542 114 L N 0.271 121.607 121.223 0.188 0.000 2.191 114 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 114 L C 2.168 178.971 176.870 -0.111 0.000 1.103 114 L CA 1.338 56.178 54.840 0.001 0.000 0.769 114 L CB -0.734 41.393 42.059 0.114 0.000 0.908 114 L HN 0.056 nan 8.230 nan 0.000 0.438 115 Q N -0.286 119.482 119.800 -0.052 0.000 2.403 115 Q HA -0.068 4.272 4.340 -0.001 0.000 0.203 115 Q C 0.092 176.034 176.000 -0.098 0.000 0.932 115 Q CA -0.048 55.721 55.803 -0.056 0.000 0.945 115 Q CB 0.285 29.020 28.738 -0.005 0.000 1.045 115 Q HN 0.273 nan 8.270 nan 0.000 0.511 116 E N 1.434 121.522 120.200 -0.187 0.000 2.360 116 E HA -0.222 4.128 4.350 -0.001 0.000 0.238 116 E C -1.159 175.398 176.600 -0.073 0.000 1.186 116 E CA 0.043 56.321 56.400 -0.203 0.000 0.719 116 E CB -0.608 28.974 29.700 -0.196 0.000 1.236 116 E HN 0.432 nan 8.360 nan 0.000 0.386 117 E N -0.578 119.611 120.200 -0.018 0.000 2.366 117 E HA 0.080 4.429 4.350 -0.001 0.000 0.266 117 E C -1.600 175.024 176.600 0.040 0.000 1.051 117 E CA -1.458 54.954 56.400 0.019 0.000 0.884 117 E CB 0.642 30.367 29.700 0.042 0.000 1.006 117 E HN 0.094 nan 8.360 nan 0.000 0.417 118 P HA -0.107 nan 4.420 nan 0.000 0.218 118 P C 1.147 178.473 177.300 0.045 0.000 1.149 118 P CA 0.943 64.064 63.100 0.035 0.000 0.817 118 P CB 0.168 31.883 31.700 0.024 0.000 0.785 119 G N -0.582 108.251 108.800 0.055 0.000 2.679 119 G HA2 0.084 4.044 3.960 -0.001 0.000 0.212 119 G HA3 0.084 4.044 3.960 -0.001 0.000 0.212 119 G C 0.665 175.627 174.900 0.104 0.000 1.137 119 G CA 0.341 45.480 45.100 0.066 0.000 0.787 119 G HN 0.446 nan 8.290 nan 0.000 0.534 120 A N -0.134 122.769 122.820 0.138 0.000 2.366 120 A HA 0.527 4.847 4.320 -0.001 0.000 0.249 120 A C -0.266 177.453 177.584 0.225 0.000 1.084 120 A CA -0.697 51.484 52.037 0.239 0.000 0.794 120 A CB 0.265 19.461 19.000 0.327 0.000 1.034 120 A HN 0.261 nan 8.150 nan 0.000 0.491 121 F N 1.380 121.401 119.950 0.119 0.000 2.529 121 F HA 0.208 4.735 4.527 -0.001 0.000 0.365 121 F C 0.713 176.444 175.800 -0.116 0.000 1.102 121 F CA 0.105 58.041 58.000 -0.107 0.000 1.271 121 F CB 0.390 39.203 39.000 -0.311 0.000 1.120 121 F HN 0.657 nan 8.300 nan 0.000 0.579 122 N N 5.552 123.764 118.700 -0.814 0.000 2.415 122 N HA 0.081 4.820 4.740 -0.001 0.000 0.246 122 N C -0.675 174.567 175.510 -0.446 0.000 1.078 122 N CA -0.342 52.459 53.050 -0.415 0.000 0.942 122 N CB 0.150 38.419 38.487 -0.362 0.000 1.140 122 N HN 0.664 nan 8.380 nan 0.000 0.501 123 W N 1.992 123.387 121.300 0.157 0.000 3.316 123 W HA 0.138 4.798 4.660 -0.000 0.000 0.327 123 W C 1.987 178.597 176.519 0.152 0.000 1.232 123 W CA -0.273 57.171 57.345 0.165 0.000 1.805 123 W CB 0.040 29.504 29.460 0.007 0.000 1.090 123 W HN 0.655 nan 8.180 nan 0.000 0.654 124 S N 0.158 115.938 115.700 0.133 0.000 2.383 124 S HA -0.266 4.203 4.470 -0.001 0.000 0.229 124 S C 1.853 176.281 174.600 -0.288 0.000 1.030 124 S CA 1.132 59.144 58.200 -0.313 0.000 1.002 124 S CB -0.359 62.270 63.200 -0.951 0.000 0.829 124 S HN 0.106 nan 8.310 nan 0.000 0.467 125 M N 0.331 119.882 119.600 -0.081 0.000 2.117 125 M HA -0.004 4.476 4.480 -0.001 0.000 0.262 125 M C 2.039 178.365 176.300 0.043 0.000 1.065 125 M CA 1.407 56.667 55.300 -0.066 0.000 1.114 125 M CB -1.563 31.003 32.600 -0.055 0.000 1.361 125 M HN 0.350 nan 8.290 nan 0.000 0.408 126 Y N 0.651 121.032 120.300 0.135 0.000 2.200 126 Y HA -0.110 4.440 4.550 -0.001 0.000 0.290 126 Y C 2.826 178.837 175.900 0.184 0.000 1.137 126 Y CA 1.481 59.710 58.100 0.215 0.000 1.163 126 Y CB -0.996 37.684 38.460 0.366 0.000 0.988 126 Y HN 0.243 nan 8.280 nan 0.000 0.518 127 S N -0.168 115.728 115.700 0.327 0.000 2.368 127 S HA -0.250 4.219 4.470 -0.001 0.000 0.225 127 S C 1.893 176.634 174.600 0.236 0.000 1.030 127 S CA 1.545 59.918 58.200 0.288 0.000 0.999 127 S CB -0.385 63.050 63.200 0.393 0.000 0.844 127 S HN 0.540 nan 8.310 nan 0.000 0.459 128 Q N -0.067 119.802 119.800 0.115 0.000 2.046 128 Q HA -0.156 4.184 4.340 -0.001 0.000 0.200 128 Q C 2.095 178.154 176.000 0.097 0.000 0.975 128 Q CA 1.573 57.436 55.803 0.100 0.000 0.836 128 Q CB -0.272 28.426 28.738 -0.066 0.000 0.896 128 Q HN 0.609 nan 8.270 nan 0.000 0.428 129 H N 0.330 119.408 119.070 0.013 0.000 2.353 129 H HA -0.060 4.495 4.556 -0.000 0.000 0.300 129 H C 1.892 177.239 175.328 0.031 0.000 1.090 129 H CA 1.603 57.650 56.048 -0.002 0.000 1.327 129 H CB -0.061 29.662 29.762 -0.065 0.000 1.383 129 H HN 0.306 nan 8.280 nan 0.000 0.508 130 A N -0.357 122.543 122.820 0.133 0.000 1.858 130 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 130 A C 2.727 180.334 177.584 0.038 0.000 1.190 130 A CA 1.578 53.670 52.037 0.091 0.000 0.617 130 A CB -1.254 17.823 19.000 0.128 0.000 0.827 130 A HN 0.632 nan 8.150 nan 0.000 0.443 131 C N -1.254 118.089 119.300 0.071 0.000 2.413 131 C HA -0.094 4.366 4.460 -0.001 0.000 0.277 131 C C 2.563 177.557 174.990 0.006 0.000 1.265 131 C CA 1.175 60.229 59.018 0.060 0.000 1.752 131 C CB -1.508 26.304 27.740 0.121 0.000 1.998 131 C HN 0.698 nan 8.230 nan 0.000 0.489 132 L N 2.126 123.323 121.223 -0.043 0.000 2.012 132 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 132 L C 2.194 178.988 176.870 -0.126 0.000 1.073 132 L CA 2.183 56.958 54.840 -0.108 0.000 0.748 132 L CB -0.673 41.250 42.059 -0.227 0.000 0.891 132 L HN 0.547 nan 8.230 nan 0.000 0.431 133 I N -4.236 116.238 120.570 -0.161 0.000 3.226 133 I HA -0.015 4.154 4.170 -0.001 0.000 0.277 133 I C 1.788 177.880 176.117 -0.042 0.000 1.243 133 I CA 0.725 61.961 61.300 -0.108 0.000 1.459 133 I CB -0.607 37.326 38.000 -0.112 0.000 1.093 133 I HN 0.238 nan 8.210 nan 0.000 0.453 134 E N 1.964 122.151 120.200 -0.021 0.000 2.347 134 E HA 0.019 4.369 4.350 -0.001 0.000 0.196 134 E C 1.569 178.170 176.600 0.002 0.000 1.008 134 E CA 0.653 57.056 56.400 0.005 0.000 0.852 134 E CB -0.145 29.566 29.700 0.018 0.000 0.783 134 E HN 0.747 nan 8.360 nan 0.000 0.505 135 G N 1.768 110.563 108.800 -0.009 0.000 2.225 135 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.267 135 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.267 135 G C 0.606 175.506 174.900 -0.000 0.000 1.024 135 G CA 0.908 46.004 45.100 -0.006 0.000 0.784 135 G HN 0.271 nan 8.290 nan 0.000 0.507 136 K N -0.364 120.036 120.400 0.000 0.000 2.358 136 K HA 0.417 4.737 4.320 -0.001 0.000 0.197 136 K C 1.797 178.396 176.600 -0.002 0.000 1.025 136 K CA 0.252 56.538 56.287 -0.002 0.000 1.104 136 K CB 0.473 32.968 32.500 -0.008 0.000 0.855 136 K HN 1.188 nan 8.250 nan 0.000 0.531 137 G N 2.709 111.511 108.800 0.004 0.000 2.198 137 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.260 137 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.260 137 G C -0.234 174.672 174.900 0.009 0.000 1.025 137 G CA 0.436 45.540 45.100 0.007 0.000 0.769 137 G HN 0.488 nan 8.290 nan 0.000 0.507 138 E N 0.021 120.229 120.200 0.014 0.000 2.354 138 E HA 0.436 4.786 4.350 -0.001 0.000 0.269 138 E C 1.277 177.901 176.600 0.040 0.000 1.036 138 E CA -0.377 56.032 56.400 0.015 0.000 0.876 138 E CB 0.442 30.150 29.700 0.014 0.000 1.009 138 E HN 0.699 nan 8.360 nan 0.000 0.416 139 C N 5.626 124.934 119.300 0.013 0.000 2.466 139 C HA 0.340 4.800 4.460 -0.001 0.000 0.379 139 C C 1.824 176.842 174.990 0.047 0.000 1.251 139 C CA -0.756 58.268 59.018 0.010 0.000 2.263 139 C CB -0.296 27.387 27.740 -0.094 0.000 2.511 139 C HN 1.090 nan 8.230 nan 0.000 0.573 140 W N 2.059 123.387 121.300 0.048 0.000 2.350 140 W HA -0.114 4.546 4.660 -0.000 0.000 0.289 140 W C 1.364 177.932 176.519 0.083 0.000 1.215 140 W CA 1.443 58.834 57.345 0.077 0.000 1.236 140 W CB -1.143 28.380 29.460 0.104 0.000 1.130 140 W HN 0.781 nan 8.180 nan 0.000 0.541 141 Q N 1.171 120.615 119.800 -0.593 0.000 2.170 141 Q HA -0.154 4.186 4.340 -0.001 0.000 0.203 141 Q C 1.681 177.580 176.000 -0.169 0.000 0.976 141 Q CA 2.232 57.713 55.803 -0.537 0.000 0.858 141 Q CB -0.556 27.712 28.738 -0.784 0.000 0.907 141 Q HN 0.179 nan 8.270 nan 0.000 0.433 142 D N 0.127 120.452 120.400 -0.125 0.000 2.149 142 D HA -0.125 4.515 4.640 -0.001 0.000 0.201 142 D C 1.563 177.868 176.300 0.010 0.000 0.972 142 D CA 0.961 54.926 54.000 -0.058 0.000 0.835 142 D CB -0.085 40.682 40.800 -0.055 0.000 0.966 142 D HN 0.198 nan 8.370 nan 0.000 0.476 143 K N 0.902 121.342 120.400 0.068 0.000 2.057 143 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 143 K C 1.736 178.429 176.600 0.154 0.000 1.049 143 K CA 1.154 57.504 56.287 0.105 0.000 0.931 143 K CB 0.141 32.730 32.500 0.149 0.000 0.714 143 K HN 0.099 nan 8.250 nan 0.000 0.440 144 E N 0.083 120.423 120.200 0.234 0.000 2.106 144 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 144 E C 2.193 178.880 176.600 0.145 0.000 0.984 144 E CA 0.711 57.298 56.400 0.313 0.000 0.806 144 E CB -0.057 29.902 29.700 0.431 0.000 0.750 144 E HN 0.286 nan 8.360 nan 0.000 0.458 145 R N 1.326 121.855 120.500 0.050 0.000 2.081 145 R HA -0.202 4.138 4.340 -0.001 0.000 0.235 145 R C 2.398 178.703 176.300 0.009 0.000 1.131 145 R CA 1.720 57.813 56.100 -0.012 0.000 0.960 145 R CB -0.049 30.226 30.300 -0.042 0.000 0.856 145 R HN 0.143 nan 8.270 nan 0.000 0.436 146 Q N 0.179 119.994 119.800 0.025 0.000 2.079 146 Q HA -0.173 4.167 4.340 -0.001 0.000 0.200 146 Q C 2.071 178.095 176.000 0.041 0.000 0.974 146 Q CA 1.357 57.169 55.803 0.016 0.000 0.840 146 Q CB -0.088 28.648 28.738 -0.002 0.000 0.898 146 Q HN 0.326 nan 8.270 nan 0.000 0.430 147 L N 1.111 122.388 121.223 0.091 0.000 2.017 147 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 147 L C 2.211 179.166 176.870 0.142 0.000 1.073 147 L CA 1.838 56.752 54.840 0.123 0.000 0.745 147 L CB -0.489 41.697 42.059 0.212 0.000 0.894 147 L HN 0.148 nan 8.230 nan 0.000 0.432 148 R N -0.611 119.974 120.500 0.141 0.000 2.105 148 R HA -0.125 4.214 4.340 -0.001 0.000 0.239 148 R C 2.173 178.492 176.300 0.032 0.000 1.135 148 R CA 1.268 57.408 56.100 0.067 0.000 0.967 148 R CB -0.621 29.632 30.300 -0.079 0.000 0.861 148 R HN 0.547 nan 8.270 nan 0.000 0.442 149 A N 1.076 123.907 122.820 0.019 0.000 1.929 149 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 149 A C 2.006 179.600 177.584 0.016 0.000 1.176 149 A CA 0.981 53.022 52.037 0.007 0.000 0.628 149 A CB -0.190 18.807 19.000 -0.004 0.000 0.816 149 A HN 0.198 nan 8.150 nan 0.000 0.444 150 R N -0.772 119.743 120.500 0.025 0.000 2.240 150 R HA 0.109 4.449 4.340 -0.001 0.000 0.203 150 R C -0.200 176.117 176.300 0.030 0.000 1.011 150 R CA 0.097 56.213 56.100 0.027 0.000 1.007 150 R CB -0.048 30.268 30.300 0.027 0.000 0.911 150 R HN 0.270 nan 8.270 nan 0.000 0.468 151 V N 3.031 122.967 119.914 0.038 0.000 2.397 151 V HA -0.012 4.108 4.120 -0.001 0.000 0.262 151 V C 0.810 176.919 176.094 0.026 0.000 1.047 151 V CA 0.512 62.831 62.300 0.032 0.000 1.003 151 V CB 0.974 32.833 31.823 0.059 0.000 1.037 151 V HN 0.133 nan 8.190 nan 0.000 0.480 152 K N 4.983 125.393 120.400 0.017 0.000 2.361 152 K HA 0.147 4.466 4.320 -0.001 0.000 0.196 152 K C 0.692 177.298 176.600 0.010 0.000 1.039 152 K CA 0.479 56.774 56.287 0.014 0.000 1.001 152 K CB 0.120 32.628 32.500 0.013 0.000 0.795 152 K HN 0.822 nan 8.250 nan 0.000 0.495 153 R N -1.934 118.570 120.500 0.007 0.000 2.709 153 R HA 0.403 4.743 4.340 -0.001 0.000 0.270 153 R C -1.539 174.760 176.300 -0.001 0.000 1.038 153 R CA -0.752 55.349 56.100 0.003 0.000 0.872 153 R CB 0.941 31.240 30.300 -0.002 0.000 1.259 153 R HN -0.235 nan 8.270 nan 0.000 0.473 154 V N 3.218 123.132 119.914 -0.001 0.000 2.380 154 V HA 0.420 4.539 4.120 -0.001 0.000 0.286 154 V C -0.399 175.686 176.094 -0.015 0.000 1.015 154 V CA -0.577 61.719 62.300 -0.007 0.000 0.834 154 V CB 1.273 33.101 31.823 0.009 0.000 1.009 154 V HN 0.528 nan 8.190 nan 0.000 0.428 155 L N 6.064 127.272 121.223 -0.025 0.000 2.322 155 L HA 0.668 5.007 4.340 -0.001 0.000 0.269 155 L C -2.540 174.306 176.870 -0.040 0.000 1.012 155 L CA -2.182 52.640 54.840 -0.030 0.000 0.815 155 L CB 2.306 44.349 42.059 -0.027 0.000 1.295 155 L HN 0.344 nan 8.230 nan 0.000 0.438 156 P HA 0.385 nan 4.420 nan 0.000 0.274 156 P C -1.065 176.211 177.300 -0.041 0.000 1.231 156 P CA -0.117 62.941 63.100 -0.069 0.000 0.790 156 P CB 1.120 32.766 31.700 -0.089 0.000 0.951 157 I N 1.032 121.593 120.570 -0.015 0.000 2.908 157 I HA 0.429 4.599 4.170 -0.001 0.000 0.300 157 I C -1.963 174.222 176.117 0.114 0.000 1.385 157 I CA -0.629 60.682 61.300 0.018 0.000 1.004 157 I CB 2.548 40.540 38.000 -0.013 0.000 1.309 157 I HN 0.189 nan 8.210 nan 0.000 0.449 158 D N 5.144 125.594 120.400 0.084 0.000 2.479 158 D HA 0.223 4.862 4.640 -0.001 0.000 0.246 158 D C 0.498 176.783 176.300 -0.024 0.000 1.336 158 D CA -0.372 53.692 54.000 0.106 0.000 0.967 158 D CB 1.961 42.888 40.800 0.211 0.000 1.275 158 D HN 0.346 nan 8.370 nan 0.000 0.577 159 V N 2.253 122.069 119.914 -0.163 0.000 3.305 159 V HA -0.031 4.088 4.120 -0.001 0.000 0.269 159 V C 1.318 177.405 176.094 -0.012 0.000 1.157 159 V CA 1.032 63.246 62.300 -0.143 0.000 1.157 159 V CB -0.727 30.949 31.823 -0.245 0.000 0.772 159 V HN 0.513 nan 8.190 nan 0.000 0.498 160 H N -0.302 118.836 119.070 0.113 0.000 2.535 160 H HA 0.251 4.807 4.556 -0.000 0.000 0.273 160 H C 0.802 176.183 175.328 0.090 0.000 0.983 160 H CA 0.418 56.575 56.048 0.182 0.000 1.238 160 H CB 0.162 29.965 29.762 0.069 0.000 1.412 160 H HN 0.508 nan 8.280 nan 0.000 0.562 161 Q N 0.838 120.657 119.800 0.030 0.000 2.293 161 Q HA 0.112 4.451 4.340 -0.001 0.000 0.251 161 Q C -1.608 174.068 176.000 -0.541 0.000 0.930 161 Q CA -2.117 53.588 55.803 -0.164 0.000 0.893 161 Q CB 0.747 29.449 28.738 -0.060 0.000 1.215 161 Q HN 0.100 nan 8.270 nan 0.000 0.425 162 P HA -0.145 nan 4.420 nan 0.000 0.219 162 P C -0.314 176.825 177.300 -0.268 0.000 1.146 162 P CA 1.407 64.171 63.100 -0.560 0.000 0.808 162 P CB 0.405 31.960 31.700 -0.242 0.000 0.779 163 Q N -1.547 118.147 119.800 -0.176 0.000 2.674 163 Q HA 0.190 4.530 4.340 -0.001 0.000 0.249 163 Q C -1.979 173.981 176.000 -0.066 0.000 1.011 163 Q CA -1.861 53.892 55.803 -0.085 0.000 0.734 163 Q CB 1.229 29.933 28.738 -0.056 0.000 1.201 163 Q HN 0.055 nan 8.270 nan 0.000 0.498 164 P HA -0.232 nan 4.420 nan 0.000 0.217 164 P C 0.569 177.859 177.300 -0.016 0.000 1.151 164 P CA 1.411 64.496 63.100 -0.026 0.000 0.849 164 P CB 0.295 31.986 31.700 -0.015 0.000 0.787 165 L N -3.054 118.157 121.223 -0.020 0.000 2.591 165 L HA 0.271 4.611 4.340 -0.001 0.000 0.228 165 L C 1.213 178.072 176.870 -0.018 0.000 1.133 165 L CA 0.162 54.991 54.840 -0.019 0.000 0.880 165 L CB -0.927 41.120 42.059 -0.019 0.000 1.033 165 L HN 0.114 nan 8.230 nan 0.000 0.450 166 G N 0.117 108.905 108.800 -0.020 0.000 2.685 166 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.387 166 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.387 166 G C -0.474 174.414 174.900 -0.019 0.000 1.324 166 G CA -0.545 44.544 45.100 -0.019 0.000 0.878 166 G HN 0.314 nan 8.290 nan 0.000 0.527 167 A N -0.383 122.427 122.820 -0.017 0.000 2.328 167 A HA 0.805 5.124 4.320 -0.001 0.000 0.284 167 A C 1.626 179.202 177.584 -0.012 0.000 1.160 167 A CA 1.316 53.344 52.037 -0.015 0.000 0.818 167 A CB 0.396 19.388 19.000 -0.013 0.000 1.087 167 A HN 2.863 nan 8.150 nan 0.000 0.504 168 G N 1.866 110.660 108.800 -0.010 0.000 2.372 168 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.297 168 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.297 168 G C 0.397 175.291 174.900 -0.009 0.000 1.005 168 G CA 0.649 45.745 45.100 -0.008 0.000 1.173 168 G HN 1.393 nan 8.290 nan 0.000 0.511 169 S N -0.123 115.572 115.700 -0.010 0.000 2.614 169 S HA 0.573 5.043 4.470 -0.001 0.000 0.265 169 S C 0.269 174.865 174.600 -0.008 0.000 1.303 169 S CA -0.556 57.638 58.200 -0.010 0.000 1.000 169 S CB 0.856 64.048 63.200 -0.013 0.000 0.935 169 S HN 0.162 nan 8.310 nan 0.000 0.551 170 P HA 0.135 nan 4.420 nan 0.000 0.217 170 P C -0.169 177.129 177.300 -0.003 0.000 1.151 170 P CA 0.655 63.752 63.100 -0.005 0.000 0.828 170 P CB -0.205 31.491 31.700 -0.006 0.000 0.788 171 A N 1.267 124.083 122.820 -0.006 0.000 2.580 171 A HA 0.093 4.413 4.320 -0.001 0.000 0.244 171 A C -2.044 175.541 177.584 0.002 0.000 1.045 171 A CA -0.451 51.583 52.037 -0.004 0.000 0.761 171 A CB -1.170 17.825 19.000 -0.010 0.000 0.962 171 A HN 0.113 nan 8.150 nan 0.000 0.512 172 P HA 0.310 nan 4.420 nan 0.000 0.265 172 P C -0.818 176.491 177.300 0.014 0.000 1.222 172 P CA 0.486 63.594 63.100 0.014 0.000 0.767 172 P CB 0.362 32.076 31.700 0.023 0.000 0.801 173 L N 5.622 126.852 121.223 0.012 0.000 2.370 173 L HA 0.607 4.947 4.340 -0.001 0.000 0.266 173 L C -1.748 175.131 176.870 0.014 0.000 1.002 173 L CA -1.974 52.873 54.840 0.011 0.000 0.818 173 L CB 1.934 43.996 42.059 0.005 0.000 1.325 173 L HN 0.279 nan 8.230 nan 0.000 0.418 174 P HA 0.427 nan 4.420 nan 0.000 0.281 174 P C -0.934 176.383 177.300 0.030 0.000 1.249 174 P CA -0.490 62.620 63.100 0.017 0.000 0.810 174 P CB 1.557 33.265 31.700 0.013 0.000 1.008 175 A N 1.467 124.304 122.820 0.028 0.000 2.386 175 A HA 0.138 4.458 4.320 -0.001 0.000 0.248 175 A C 1.003 178.629 177.584 0.068 0.000 1.082 175 A CA -0.302 51.758 52.037 0.038 0.000 0.789 175 A CB -0.057 18.946 19.000 0.005 0.000 1.025 175 A HN 0.589 nan 8.150 nan 0.000 0.490 176 D N 0.166 120.638 120.400 0.119 0.000 2.277 176 D HA 0.258 4.898 4.640 -0.001 0.000 0.208 176 D C 0.626 177.048 176.300 0.203 0.000 0.962 176 D CA 1.760 55.877 54.000 0.196 0.000 0.865 176 D CB 0.163 41.157 40.800 0.324 0.000 0.939 176 D HN 0.701 nan 8.370 nan 0.000 0.510 177 A N -0.013 122.845 122.820 0.064 0.000 2.606 177 A HA 0.669 4.989 4.320 -0.001 0.000 0.293 177 A C -1.580 175.947 177.584 -0.095 0.000 1.082 177 A CA -0.615 51.419 52.037 -0.005 0.000 0.685 177 A CB 1.286 20.193 19.000 -0.155 0.000 1.284 177 A HN 0.038 nan 8.150 nan 0.000 0.408 178 L N 0.876 122.077 121.223 -0.035 0.000 2.401 178 L HA 0.760 5.100 4.340 -0.001 0.000 0.266 178 L C -1.068 175.770 176.870 -0.054 0.000 0.991 178 L CA -1.055 53.755 54.840 -0.050 0.000 0.818 178 L CB 2.173 44.233 42.059 0.002 0.000 1.321 178 L HN 0.492 nan 8.230 nan 0.000 0.413 179 V N 1.073 120.939 119.914 -0.080 0.000 2.789 179 V HA 0.661 4.781 4.120 -0.001 0.000 0.311 179 V C -0.593 175.451 176.094 -0.083 0.000 1.073 179 V CA -0.478 61.781 62.300 -0.067 0.000 0.921 179 V CB 2.112 33.885 31.823 -0.083 0.000 1.009 179 V HN 0.765 nan 8.190 nan 0.000 0.426 180 S N 2.535 118.191 115.700 -0.074 0.000 2.626 180 S HA 0.790 5.260 4.470 -0.001 0.000 0.275 180 S C -0.949 173.598 174.600 -0.089 0.000 1.175 180 S CA 0.117 58.268 58.200 -0.082 0.000 0.982 180 S CB 1.291 64.443 63.200 -0.079 0.000 1.093 180 S HN 1.364 nan 8.310 nan 0.000 0.472 181 A N 3.120 125.897 122.820 -0.072 0.000 2.330 181 A HA 0.805 5.125 4.320 -0.001 0.000 0.313 181 A C -0.012 177.621 177.584 0.083 0.000 1.124 181 A CA -0.593 51.382 52.037 -0.103 0.000 0.774 181 A CB -0.150 18.849 19.000 -0.001 0.000 1.198 181 A HN 1.459 nan 8.150 nan 0.000 0.465 182 F N 0.265 120.227 119.950 0.021 0.000 3.100 182 F HA -0.331 4.195 4.527 -0.001 0.000 0.284 182 F C 1.635 177.456 175.800 0.035 0.000 0.875 182 F CA 0.865 58.887 58.000 0.036 0.000 1.039 182 F CB -1.708 37.342 39.000 0.083 0.000 1.111 182 F HN 0.705 nan 8.300 nan 0.000 0.575 183 C N 0.055 119.434 119.300 0.132 0.000 2.810 183 C HA 0.104 4.563 4.460 -0.001 0.000 0.283 183 C C 2.629 177.644 174.990 0.041 0.000 1.408 183 C CA 0.961 60.004 59.018 0.043 0.000 1.727 183 C CB -1.094 26.616 27.740 -0.050 0.000 2.089 183 C HN 0.496 nan 8.230 nan 0.000 0.608 184 L N 2.247 123.469 121.223 -0.002 0.000 1.963 184 L HA -0.197 4.142 4.340 -0.001 0.000 0.220 184 L C 2.901 179.909 176.870 0.230 0.000 1.076 184 L CA 2.635 57.444 54.840 -0.052 0.000 0.772 184 L CB -1.301 40.508 42.059 -0.417 0.000 0.892 184 L HN 0.596 nan 8.230 nan 0.000 0.435 185 E N 1.193 121.684 120.200 0.486 0.000 2.204 185 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 185 E C 1.886 178.692 176.600 0.343 0.000 0.990 185 E CA 1.538 58.243 56.400 0.508 0.000 0.821 185 E CB -0.229 29.733 29.700 0.437 0.000 0.750 185 E HN 0.479 nan 8.360 nan 0.000 0.477 186 A N 1.339 124.340 122.820 0.302 0.000 2.208 186 A HA 0.128 4.448 4.320 -0.001 0.000 0.209 186 A C 1.985 179.811 177.584 0.402 0.000 1.161 186 A CA 0.858 53.108 52.037 0.354 0.000 0.782 186 A CB -0.075 19.115 19.000 0.316 0.000 0.816 186 A HN 0.305 nan 8.150 nan 0.000 0.477 187 V N -4.546 115.525 119.914 0.261 0.000 3.330 187 V HA 0.381 4.500 4.120 -0.001 0.000 0.309 187 V C 0.078 176.352 176.094 0.299 0.000 1.481 187 V CA 0.045 62.481 62.300 0.227 0.000 1.068 187 V CB -0.034 31.745 31.823 -0.073 0.000 0.935 187 V HN 0.116 nan 8.190 nan 0.000 0.453 188 S N 2.408 118.282 115.700 0.290 0.000 2.437 188 S HA 0.577 5.047 4.470 -0.001 0.000 0.305 188 S C -1.856 172.870 174.600 0.211 0.000 1.109 188 S CA -0.638 57.736 58.200 0.291 0.000 1.099 188 S CB 1.953 65.351 63.200 0.330 0.000 1.004 188 S HN 0.240 nan 8.310 nan 0.000 0.475 189 P HA -0.060 nan 4.420 nan 0.000 0.215 189 P C -0.103 177.256 177.300 0.099 0.000 1.153 189 P CA 1.377 64.535 63.100 0.097 0.000 0.853 189 P CB 0.086 31.813 31.700 0.046 0.000 0.788 190 D N -4.104 116.358 120.400 0.104 0.000 2.677 190 D HA 0.081 4.721 4.640 -0.001 0.000 0.298 190 D C 0.522 176.886 176.300 0.106 0.000 1.250 190 D CA -0.803 53.248 54.000 0.084 0.000 0.888 190 D CB -0.182 40.651 40.800 0.054 0.000 1.397 190 D HN -0.258 nan 8.370 nan 0.000 0.461 191 L N 0.682 121.937 121.223 0.053 0.000 2.079 191 L HA 0.012 4.352 4.340 -0.001 0.000 0.210 191 L C 2.140 179.080 176.870 0.117 0.000 1.081 191 L CA 2.747 57.611 54.840 0.040 0.000 0.752 191 L CB -1.199 40.840 42.059 -0.033 0.000 0.896 191 L HN 0.656 nan 8.230 nan 0.000 0.433 192 A N -1.981 120.888 122.820 0.082 0.000 1.933 192 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 192 A C 2.527 180.165 177.584 0.091 0.000 1.175 192 A CA 1.841 53.923 52.037 0.074 0.000 0.628 192 A CB -1.014 18.013 19.000 0.045 0.000 0.814 192 A HN 0.510 nan 8.150 nan 0.000 0.444 193 S N -1.559 114.206 115.700 0.109 0.000 2.368 193 S HA -0.150 4.320 4.470 -0.001 0.000 0.224 193 S C 1.750 176.445 174.600 0.158 0.000 1.029 193 S CA 1.478 59.749 58.200 0.119 0.000 0.988 193 S CB -0.529 62.743 63.200 0.121 0.000 0.838 193 S HN 0.582 nan 8.310 nan 0.000 0.462 194 F N 2.253 122.228 119.950 0.042 0.000 2.095 194 F HA -0.171 4.355 4.527 -0.001 0.000 0.298 194 F C 2.500 178.290 175.800 -0.017 0.000 1.104 194 F CA 2.325 60.341 58.000 0.027 0.000 1.232 194 F CB -0.706 38.311 39.000 0.029 0.000 0.987 194 F HN 0.275 nan 8.300 nan 0.000 0.475 195 Q N 0.842 120.802 119.800 0.266 0.000 2.096 195 Q HA -0.209 4.130 4.340 -0.001 0.000 0.204 195 Q C 2.265 178.224 176.000 -0.069 0.000 0.982 195 Q CA 2.035 57.907 55.803 0.115 0.000 0.850 195 Q CB -0.341 28.464 28.738 0.111 0.000 0.901 195 Q HN 0.414 nan 8.270 nan 0.000 0.422 196 R N -0.532 119.905 120.500 -0.106 0.000 2.075 196 R HA -0.030 4.309 4.340 -0.001 0.000 0.232 196 R C 2.304 178.224 176.300 -0.633 0.000 1.126 196 R CA 1.111 57.024 56.100 -0.311 0.000 0.963 196 R CB -0.557 29.616 30.300 -0.211 0.000 0.858 196 R HN 0.365 nan 8.270 nan 0.000 0.435 197 A N 1.384 123.978 122.820 -0.376 0.000 1.933 197 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 197 A C 2.080 179.486 177.584 -0.296 0.000 1.175 197 A CA 1.091 52.935 52.037 -0.321 0.000 0.628 197 A CB -0.441 18.416 19.000 -0.238 0.000 0.814 197 A HN 0.223 nan 8.150 nan 0.000 0.444 198 L N 0.184 121.211 121.223 -0.327 0.000 2.083 198 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 198 L C 1.537 178.356 176.870 -0.086 0.000 1.083 198 L CA 2.398 57.100 54.840 -0.230 0.000 0.752 198 L CB -0.707 41.206 42.059 -0.243 0.000 0.899 198 L HN 0.351 nan 8.230 nan 0.000 0.433 199 D N -1.380 118.946 120.400 -0.123 0.000 2.144 199 D HA -0.182 4.457 4.640 -0.001 0.000 0.200 199 D C 1.975 178.305 176.300 0.050 0.000 0.978 199 D CA 1.615 55.593 54.000 -0.036 0.000 0.833 199 D CB -0.228 40.538 40.800 -0.056 0.000 0.961 199 D HN 0.594 nan 8.370 nan 0.000 0.470 200 H N 0.773 119.837 119.070 -0.011 0.000 2.293 200 H HA -0.049 4.507 4.556 -0.001 0.000 0.300 200 H C 2.444 177.760 175.328 -0.020 0.000 1.082 200 H CA 1.115 57.154 56.048 -0.015 0.000 1.308 200 H CB -0.097 29.652 29.762 -0.023 0.000 1.375 200 H HN 0.196 nan 8.280 nan 0.000 0.495 201 I N -0.856 119.770 120.570 0.094 0.000 2.614 201 I HA -0.123 4.046 4.170 -0.001 0.000 0.258 201 I C 1.673 177.825 176.117 0.058 0.000 1.189 201 I CA 1.272 62.596 61.300 0.041 0.000 1.462 201 I CB -0.325 37.669 38.000 -0.011 0.000 1.092 201 I HN 0.042 nan 8.210 nan 0.000 0.442 202 T N 1.277 115.880 114.554 0.082 0.000 2.915 202 T HA -0.123 4.227 4.350 -0.001 0.000 0.269 202 T C 1.951 176.669 174.700 0.031 0.000 1.071 202 T CA 1.998 64.155 62.100 0.096 0.000 1.132 202 T CB -0.550 68.383 68.868 0.108 0.000 0.878 202 T HN 0.720 nan 8.240 nan 0.000 0.479 203 T N 0.804 115.380 114.554 0.036 0.000 3.007 203 T HA 0.073 4.422 4.350 -0.001 0.000 0.270 203 T C 1.800 176.507 174.700 0.010 0.000 1.107 203 T CA 0.625 62.735 62.100 0.017 0.000 1.118 203 T CB -0.574 68.309 68.868 0.026 0.000 0.889 203 T HN 0.350 nan 8.240 nan 0.000 0.506 204 L N -0.514 120.719 121.223 0.018 0.000 2.418 204 L HA 0.361 4.700 4.340 -0.001 0.000 0.218 204 L C 0.817 177.695 176.870 0.014 0.000 1.125 204 L CA -0.150 54.697 54.840 0.012 0.000 0.835 204 L CB -0.266 41.797 42.059 0.008 0.000 0.953 204 L HN 0.265 nan 8.230 nan 0.000 0.454 205 L N 1.382 122.617 121.223 0.020 0.000 2.292 205 L HA 0.284 4.623 4.340 -0.001 0.000 0.284 205 L C 0.667 177.538 176.870 0.001 0.000 1.065 205 L CA -0.327 54.529 54.840 0.025 0.000 0.806 205 L CB 0.920 43.013 42.059 0.057 0.000 1.175 205 L HN 0.165 nan 8.230 nan 0.000 0.431 206 R N 4.509 125.018 120.500 0.015 0.000 2.738 206 R HA 0.401 4.740 4.340 -0.001 0.000 0.268 206 R C -2.402 173.883 176.300 -0.025 0.000 1.062 206 R CA -1.364 54.739 56.100 0.003 0.000 1.158 206 R CB -0.541 29.776 30.300 0.028 0.000 1.046 206 R HN 0.421 nan 8.270 nan 0.000 0.493 207 P HA 0.056 nan 4.420 nan 0.000 0.268 207 P C 0.292 177.560 177.300 -0.055 0.000 1.204 207 P CA 1.164 64.224 63.100 -0.067 0.000 0.768 207 P CB 0.987 32.655 31.700 -0.053 0.000 0.842 208 G N 1.843 110.587 108.800 -0.092 0.000 2.176 208 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.253 208 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.253 208 G C 0.653 175.478 174.900 -0.125 0.000 0.979 208 G CA -0.133 44.912 45.100 -0.092 0.000 0.641 208 G HN 0.875 nan 8.290 nan 0.000 0.530 209 G N -0.907 107.846 108.800 -0.078 0.000 2.616 209 G HA2 0.542 4.502 3.960 -0.001 0.000 0.268 209 G HA3 0.542 4.502 3.960 -0.001 0.000 0.268 209 G C -0.358 174.476 174.900 -0.110 0.000 1.213 209 G CA -0.365 44.736 45.100 0.001 0.000 0.926 209 G HN 0.450 nan 8.290 nan 0.000 0.523 210 H N -0.905 118.287 119.070 0.204 0.000 2.524 210 H HA 0.439 4.995 4.556 -0.001 0.000 0.353 210 H C -1.004 174.438 175.328 0.189 0.000 1.136 210 H CA -0.501 55.703 56.048 0.259 0.000 1.193 210 H CB 2.365 32.304 29.762 0.295 0.000 1.558 210 H HN 0.314 nan 8.280 nan 0.000 0.515 211 L N 3.535 124.941 121.223 0.305 0.000 2.356 211 L HA 0.364 4.703 4.340 -0.001 0.000 0.277 211 L C -1.501 175.413 176.870 0.073 0.000 0.996 211 L CA -0.456 54.458 54.840 0.123 0.000 0.822 211 L CB 1.087 43.141 42.059 -0.008 0.000 1.256 211 L HN 0.464 nan 8.230 nan 0.000 0.413 212 L N 6.202 127.441 121.223 0.027 0.000 2.276 212 L HA 0.480 4.820 4.340 -0.001 0.000 0.286 212 L C -1.003 175.883 176.870 0.027 0.000 1.024 212 L CA -0.653 54.215 54.840 0.046 0.000 0.826 212 L CB 1.564 43.674 42.059 0.085 0.000 1.211 212 L HN 0.530 nan 8.230 nan 0.000 0.422 213 L N 5.540 126.747 121.223 -0.026 0.000 2.333 213 L HA 0.617 4.957 4.340 -0.001 0.000 0.280 213 L C -0.597 176.292 176.870 0.032 0.000 1.004 213 L CA -0.009 54.837 54.840 0.010 0.000 0.820 213 L CB 1.548 43.634 42.059 0.044 0.000 1.247 213 L HN 0.375 nan 8.230 nan 0.000 0.416 214 I N 4.217 124.693 120.570 -0.158 0.000 2.509 214 I HA 0.842 5.012 4.170 -0.001 0.000 0.293 214 I C 0.287 175.762 176.117 -1.069 0.000 1.020 214 I CA -0.501 60.494 61.300 -0.509 0.000 1.088 214 I CB 2.026 39.806 38.000 -0.368 0.000 1.267 214 I HN 0.723 nan 8.210 nan 0.000 0.430 215 G N 3.165 110.849 108.800 -1.860 0.000 2.608 215 G HA2 0.683 4.643 3.960 -0.001 0.000 0.291 215 G HA3 0.683 4.643 3.960 -0.001 0.000 0.291 215 G C -1.819 172.713 174.900 -0.614 0.000 1.425 215 G CA -0.602 43.720 45.100 -1.296 0.000 0.787 215 G HN 0.738 nan 8.290 nan 0.000 0.484 216 A N -0.368 122.574 122.820 0.204 0.000 2.327 216 A HA 0.753 5.072 4.320 -0.001 0.000 0.283 216 A C -0.213 177.583 177.584 0.353 0.000 1.127 216 A CA -0.277 51.966 52.037 0.342 0.000 0.810 216 A CB 0.422 19.599 19.000 0.295 0.000 1.066 216 A HN 0.644 nan 8.150 nan 0.000 0.492 217 L N 1.864 123.251 121.223 0.272 0.000 2.307 217 L HA 0.379 4.719 4.340 -0.001 0.000 0.284 217 L C -0.003 176.921 176.870 0.089 0.000 1.023 217 L CA -0.501 54.461 54.840 0.203 0.000 0.810 217 L CB 1.186 43.357 42.059 0.187 0.000 1.231 217 L HN 0.820 nan 8.230 nan 0.000 0.423 218 E N 1.406 121.637 120.200 0.050 0.000 2.297 218 E HA -0.246 4.104 4.350 -0.001 0.000 0.228 218 E C -0.282 176.328 176.600 0.015 0.000 1.213 218 E CA 0.829 57.242 56.400 0.020 0.000 0.712 218 E CB -1.009 28.695 29.700 0.007 0.000 1.202 218 E HN 0.703 nan 8.360 nan 0.000 0.376 219 E N -0.163 120.055 120.200 0.030 0.000 2.207 219 E HA 0.453 4.803 4.350 -0.001 0.000 0.270 219 E C 0.622 177.245 176.600 0.040 0.000 0.927 219 E CA 0.272 56.667 56.400 -0.009 0.000 0.799 219 E CB 1.029 30.723 29.700 -0.010 0.000 1.172 219 E HN 0.066 nan 8.360 nan 0.000 0.404 220 S N 3.593 119.313 115.700 0.032 0.000 2.589 220 S HA 0.223 4.692 4.470 -0.001 0.000 0.235 220 S C -0.104 174.667 174.600 0.285 0.000 1.051 220 S CA -0.742 57.557 58.200 0.164 0.000 0.978 220 S CB 0.136 63.462 63.200 0.210 0.000 0.929 220 S HN 0.617 nan 8.310 nan 0.000 0.523 221 W N 0.503 121.888 121.300 0.143 0.000 3.146 221 W HA 0.680 5.340 4.660 -0.000 0.000 0.319 221 W C -2.108 174.554 176.519 0.238 0.000 1.258 221 W CA -1.640 55.794 57.345 0.149 0.000 1.189 221 W CB 0.219 29.712 29.460 0.055 0.000 1.412 221 W HN 0.179 nan 8.180 nan 0.000 0.567 222 Y N 0.177 120.622 120.300 0.241 0.000 2.609 222 Y HA 0.778 5.328 4.550 -0.001 0.000 0.336 222 Y C -1.824 174.253 175.900 0.294 0.000 1.129 222 Y CA -1.733 56.425 58.100 0.096 0.000 1.040 222 Y CB 1.342 39.804 38.460 0.005 0.000 1.310 222 Y HN 0.392 nan 8.280 nan 0.000 0.460 223 L N 2.756 124.121 121.223 0.237 0.000 2.331 223 L HA 0.874 5.214 4.340 -0.001 0.000 0.275 223 L C -0.201 176.688 176.870 0.033 0.000 1.022 223 L CA -1.188 53.696 54.840 0.074 0.000 0.812 223 L CB 2.057 44.209 42.059 0.155 0.000 1.257 223 L HN 0.958 nan 8.230 nan 0.000 0.435 224 A N 2.173 124.929 122.820 -0.108 0.000 3.410 224 A HA 0.648 4.967 4.320 -0.001 0.000 0.276 224 A C 0.361 177.835 177.584 -0.184 0.000 0.995 224 A CA 0.165 52.090 52.037 -0.187 0.000 0.934 224 A CB 0.186 18.876 19.000 -0.516 0.000 1.191 224 A HN 1.021 nan 8.150 nan 0.000 0.511 225 G N 0.595 109.340 108.800 -0.091 0.000 2.554 225 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.253 225 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.253 225 G C 0.811 175.678 174.900 -0.056 0.000 1.172 225 G CA 0.352 45.414 45.100 -0.064 0.000 0.950 225 G HN 0.333 nan 8.290 nan 0.000 0.557 226 E N 1.171 121.341 120.200 -0.049 0.000 2.051 226 E HA 0.109 4.459 4.350 -0.001 0.000 0.192 226 E C 2.052 178.614 176.600 -0.063 0.000 0.991 226 E CA 1.267 57.641 56.400 -0.044 0.000 0.799 226 E CB -0.907 28.776 29.700 -0.028 0.000 0.748 226 E HN 1.323 nan 8.360 nan 0.000 0.449 227 A N 1.945 124.717 122.820 -0.079 0.000 2.545 227 A HA 0.029 4.349 4.320 -0.001 0.000 0.253 227 A C 0.433 177.928 177.584 -0.149 0.000 1.074 227 A CA 0.291 52.260 52.037 -0.114 0.000 0.760 227 A CB -0.329 18.596 19.000 -0.125 0.000 1.005 227 A HN 0.097 nan 8.150 nan 0.000 0.506 228 R N 3.217 123.637 120.500 -0.134 0.000 2.272 228 R HA 0.517 4.856 4.340 -0.001 0.000 0.323 228 R C -1.449 174.771 176.300 -0.133 0.000 1.002 228 R CA -0.425 55.612 56.100 -0.105 0.000 0.900 228 R CB 0.082 30.319 30.300 -0.104 0.000 1.151 228 R HN 0.593 nan 8.270 nan 0.000 0.507 229 L N 2.738 123.801 121.223 -0.267 0.000 2.334 229 L HA 0.427 4.767 4.340 -0.001 0.000 0.277 229 L C 0.381 177.263 176.870 0.020 0.000 1.075 229 L CA -0.343 54.347 54.840 -0.250 0.000 0.804 229 L CB 1.843 43.564 42.059 -0.563 0.000 1.174 229 L HN 0.509 nan 8.230 nan 0.000 0.438 230 T N 1.945 116.546 114.554 0.080 0.000 2.869 230 T HA 0.562 4.912 4.350 -0.001 0.000 0.295 230 T C -0.185 174.659 174.700 0.240 0.000 0.987 230 T CA -0.363 61.842 62.100 0.175 0.000 1.109 230 T CB 1.094 70.036 68.868 0.123 0.000 0.932 230 T HN 0.280 nan 8.240 nan 0.000 0.518 231 V N 3.101 123.169 119.914 0.258 0.000 2.789 231 V HA 0.420 4.540 4.120 -0.001 0.000 0.311 231 V C -0.047 176.158 176.094 0.186 0.000 1.073 231 V CA -1.018 61.437 62.300 0.258 0.000 0.921 231 V CB 2.176 34.167 31.823 0.280 0.000 1.009 231 V HN 0.698 nan 8.190 nan 0.000 0.426 232 V N 7.186 127.204 119.914 0.173 0.000 2.470 232 V HA 0.383 4.502 4.120 -0.001 0.000 0.276 232 V C -1.974 174.163 176.094 0.073 0.000 1.040 232 V CA -1.453 60.914 62.300 0.112 0.000 1.008 232 V CB 1.491 33.376 31.823 0.104 0.000 0.990 232 V HN 0.827 nan 8.190 nan 0.000 0.477 233 P HA 0.273 nan 4.420 nan 0.000 0.282 233 P C -0.750 176.525 177.300 -0.043 0.000 1.262 233 P CA 0.115 63.228 63.100 0.022 0.000 0.773 233 P CB 1.352 33.069 31.700 0.029 0.000 0.879 234 V N 0.878 120.749 119.914 -0.072 0.000 2.960 234 V HA 0.834 4.954 4.120 -0.001 0.000 0.315 234 V C -0.009 176.002 176.094 -0.138 0.000 1.087 234 V CA -1.015 61.175 62.300 -0.183 0.000 0.982 234 V CB 1.691 33.274 31.823 -0.399 0.000 1.039 234 V HN 0.651 nan 8.190 nan 0.000 0.437 235 S N 0.269 115.862 115.700 -0.179 0.000 2.681 235 S HA 0.465 4.935 4.470 -0.001 0.000 0.299 235 S C 0.777 175.253 174.600 -0.207 0.000 1.113 235 S CA 0.181 58.299 58.200 -0.137 0.000 1.013 235 S CB 1.698 64.836 63.200 -0.103 0.000 1.076 235 S HN 1.043 nan 8.310 nan 0.000 0.534 236 E N 0.697 120.809 120.200 -0.147 0.000 2.058 236 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 236 E C 1.729 178.222 176.600 -0.178 0.000 0.997 236 E CA 1.620 57.915 56.400 -0.175 0.000 0.801 236 E CB -0.234 29.430 29.700 -0.060 0.000 0.746 236 E HN 0.858 nan 8.360 nan 0.000 0.450 237 E N 0.171 120.297 120.200 -0.123 0.000 2.058 237 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 237 E C 1.954 178.477 176.600 -0.129 0.000 0.997 237 E CA 1.610 57.948 56.400 -0.104 0.000 0.801 237 E CB 0.041 29.696 29.700 -0.075 0.000 0.746 237 E HN 0.354 nan 8.360 nan 0.000 0.450 238 E N -0.341 119.761 120.200 -0.163 0.000 2.110 238 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 238 E C 2.155 178.620 176.600 -0.225 0.000 0.988 238 E CA 1.141 57.430 56.400 -0.185 0.000 0.804 238 E CB 0.134 29.699 29.700 -0.225 0.000 0.745 238 E HN 0.147 nan 8.360 nan 0.000 0.458 239 V N 1.195 120.919 119.914 -0.318 0.000 2.358 239 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 239 V C 2.428 178.417 176.094 -0.175 0.000 1.047 239 V CA 1.774 63.878 62.300 -0.327 0.000 1.035 239 V CB -0.483 30.935 31.823 -0.674 0.000 0.658 239 V HN 0.215 nan 8.190 nan 0.000 0.452 240 R N -0.159 120.242 120.500 -0.165 0.000 2.083 240 R HA -0.208 4.132 4.340 -0.001 0.000 0.237 240 R C 2.433 178.697 176.300 -0.060 0.000 1.137 240 R CA 1.832 57.870 56.100 -0.103 0.000 0.951 240 R CB -0.272 29.975 30.300 -0.087 0.000 0.851 240 R HN 0.439 nan 8.270 nan 0.000 0.434 241 E N 0.325 120.491 120.200 -0.057 0.000 2.058 241 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 241 E C 1.810 178.412 176.600 0.004 0.000 0.997 241 E CA 1.465 57.848 56.400 -0.028 0.000 0.801 241 E CB -0.248 29.430 29.700 -0.036 0.000 0.746 241 E HN 0.456 nan 8.360 nan 0.000 0.450 242 A N 0.956 123.786 122.820 0.018 0.000 1.908 242 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 242 A C 2.462 180.095 177.584 0.082 0.000 1.181 242 A CA 1.378 53.468 52.037 0.088 0.000 0.627 242 A CB -0.739 18.400 19.000 0.230 0.000 0.818 242 A HN 0.252 nan 8.150 nan 0.000 0.445 243 L N -0.762 120.486 121.223 0.041 0.000 2.017 243 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 243 L C 2.559 179.517 176.870 0.146 0.000 1.073 243 L CA 1.142 56.007 54.840 0.042 0.000 0.745 243 L CB -0.581 41.426 42.059 -0.087 0.000 0.894 243 L HN 0.249 nan 8.230 nan 0.000 0.432 244 V N -0.178 119.777 119.914 0.069 0.000 2.287 244 V HA -0.319 3.801 4.120 -0.001 0.000 0.248 244 V C 2.676 178.803 176.094 0.055 0.000 1.053 244 V CA 1.983 64.317 62.300 0.055 0.000 1.027 244 V CB -0.604 31.228 31.823 0.015 0.000 0.646 244 V HN 0.399 nan 8.190 nan 0.000 0.447 245 R N 0.589 121.120 120.500 0.050 0.000 2.083 245 R HA -0.150 4.189 4.340 -0.001 0.000 0.237 245 R C 2.346 178.676 176.300 0.050 0.000 1.137 245 R CA 2.030 58.154 56.100 0.040 0.000 0.951 245 R CB -0.580 29.744 30.300 0.039 0.000 0.851 245 R HN 0.486 nan 8.270 nan 0.000 0.434 246 S N -1.158 114.603 115.700 0.100 0.000 2.507 246 S HA 0.093 4.563 4.470 -0.001 0.000 0.235 246 S C 0.915 175.522 174.600 0.012 0.000 0.988 246 S CA 0.957 59.221 58.200 0.106 0.000 0.944 246 S CB 0.407 63.749 63.200 0.238 0.000 0.762 246 S HN 0.728 nan 8.310 nan 0.000 0.526 247 G N 0.156 108.961 108.800 0.009 0.000 2.173 247 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.174 247 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.174 247 G C -0.395 174.367 174.900 -0.231 0.000 1.025 247 G CA -0.644 44.382 45.100 -0.122 0.000 0.706 247 G HN 0.440 nan 8.290 nan 0.000 0.499 248 Y N -0.211 120.059 120.300 -0.049 0.000 2.446 248 Y HA 0.646 5.195 4.550 -0.001 0.000 0.338 248 Y C 0.562 176.415 175.900 -0.077 0.000 1.055 248 Y CA -0.892 57.169 58.100 -0.065 0.000 1.101 248 Y CB 1.631 40.056 38.460 -0.059 0.000 1.221 248 Y HN 0.103 nan 8.280 nan 0.000 0.460 249 K N 2.119 122.563 120.400 0.073 0.000 2.211 249 K HA 0.520 4.840 4.320 -0.001 0.000 0.275 249 K C -1.461 175.111 176.600 -0.046 0.000 1.024 249 K CA -0.509 55.769 56.287 -0.014 0.000 0.887 249 K CB 0.882 33.343 32.500 -0.065 0.000 1.084 249 K HN 0.529 nan 8.250 nan 0.000 0.463 250 V N 6.543 126.412 119.914 -0.075 0.000 2.427 250 V HA 0.122 4.242 4.120 -0.001 0.000 0.268 250 V C 1.233 177.197 176.094 -0.217 0.000 1.046 250 V CA -0.408 61.813 62.300 -0.130 0.000 0.970 250 V CB 0.870 32.633 31.823 -0.099 0.000 1.001 250 V HN 0.804 nan 8.190 nan 0.000 0.476 251 R N 2.353 122.626 120.500 -0.378 0.000 2.140 251 R HA 0.201 4.541 4.340 -0.001 0.000 0.213 251 R C 0.134 176.207 176.300 -0.378 0.000 1.059 251 R CA 0.418 56.158 56.100 -0.601 0.000 1.000 251 R CB 0.063 29.479 30.300 -1.473 0.000 0.910 251 R HN 0.799 nan 8.270 nan 0.000 0.455 252 D N -1.041 119.241 120.400 -0.196 0.000 2.706 252 D HA 0.349 4.989 4.640 -0.001 0.000 0.225 252 D C -2.018 174.260 176.300 -0.037 0.000 1.241 252 D CA -0.586 53.413 54.000 -0.002 0.000 0.784 252 D CB 1.292 42.245 40.800 0.255 0.000 1.521 252 D HN -0.167 nan 8.370 nan 0.000 0.461 253 L N 2.630 123.878 121.223 0.041 0.000 2.580 253 L HA 0.579 4.919 4.340 -0.001 0.000 0.266 253 L C -1.498 175.485 176.870 0.187 0.000 0.955 253 L CA -0.126 54.747 54.840 0.056 0.000 0.886 253 L CB 1.481 43.542 42.059 0.004 0.000 1.263 253 L HN 0.532 nan 8.230 nan 0.000 0.406 254 R N 2.576 123.278 120.500 0.337 0.000 2.854 254 R HA 0.899 5.239 4.340 -0.001 0.000 0.271 254 R C -0.973 175.615 176.300 0.481 0.000 0.996 254 R CA -1.004 55.358 56.100 0.437 0.000 0.961 254 R CB 2.280 32.953 30.300 0.621 0.000 1.182 254 R HN 0.525 nan 8.270 nan 0.000 0.479 255 T N 1.310 116.086 114.554 0.370 0.000 2.881 255 T HA 0.272 4.622 4.350 -0.001 0.000 0.290 255 T C -1.742 172.981 174.700 0.037 0.000 1.000 255 T CA -0.571 61.668 62.100 0.233 0.000 0.978 255 T CB 0.915 69.856 68.868 0.121 0.000 0.997 255 T HN 0.432 nan 8.240 nan 0.000 0.443 256 Y N 3.873 123.931 120.300 -0.404 0.000 2.335 256 Y HA 0.672 5.222 4.550 -0.001 0.000 0.338 256 Y C -0.845 174.820 175.900 -0.391 0.000 0.977 256 Y CA -1.216 56.407 58.100 -0.795 0.000 1.114 256 Y CB 0.625 38.013 38.460 -1.787 0.000 1.182 256 Y HN 0.577 nan 8.280 nan 0.000 0.463 257 I N 7.622 127.706 120.570 -0.809 0.000 2.325 257 I HA 0.157 4.327 4.170 -0.001 0.000 0.291 257 I C -0.185 175.493 176.117 -0.733 0.000 1.019 257 I CA -0.739 60.236 61.300 -0.541 0.000 1.302 257 I CB 1.175 38.962 38.000 -0.355 0.000 1.401 257 I HN 0.662 nan 8.210 nan 0.000 0.485 258 M N 10.141 129.534 119.600 -0.345 0.000 2.307 258 M HA 0.211 4.690 4.480 -0.001 0.000 0.346 258 M C -2.327 173.869 176.300 -0.172 0.000 1.552 258 M CA -1.390 53.805 55.300 -0.175 0.000 1.116 258 M CB -0.124 32.452 32.600 -0.041 0.000 1.889 258 M HN 0.173 nan 8.290 nan 0.000 0.460 259 P HA 0.186 nan 4.420 nan 0.000 0.272 259 P C -0.224 177.064 177.300 -0.019 0.000 1.230 259 P CA -0.119 62.935 63.100 -0.077 0.000 0.788 259 P CB 0.546 32.233 31.700 -0.022 0.000 0.949 260 A N 1.505 124.321 122.820 -0.006 0.000 1.883 260 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 260 A C 2.098 179.695 177.584 0.022 0.000 1.186 260 A CA 1.732 53.771 52.037 0.004 0.000 0.624 260 A CB -1.912 17.095 19.000 0.011 0.000 0.822 260 A HN 0.765 nan 8.150 nan 0.000 0.444 261 H N -0.191 118.862 119.070 -0.029 0.000 2.518 261 H HA -0.012 4.544 4.556 -0.001 0.000 0.292 261 H C 1.120 176.433 175.328 -0.025 0.000 1.068 261 H CA 1.448 57.483 56.048 -0.023 0.000 1.275 261 H CB -0.034 29.716 29.762 -0.018 0.000 1.375 261 H HN 0.438 nan 8.280 nan 0.000 0.563 262 L N 0.682 121.873 121.223 -0.053 0.000 2.693 262 L HA 0.144 4.483 4.340 -0.001 0.000 0.235 262 L C 0.206 177.011 176.870 -0.109 0.000 1.127 262 L CA 0.078 54.858 54.840 -0.099 0.000 0.914 262 L CB 0.337 42.401 42.059 0.007 0.000 1.193 262 L HN 0.075 nan 8.230 nan 0.000 0.502 263 Q N 0.871 120.615 119.800 -0.094 0.000 2.566 263 Q HA 0.074 4.414 4.340 -0.001 0.000 0.221 263 Q C 1.096 177.045 176.000 -0.084 0.000 1.195 263 Q CA -0.151 55.602 55.803 -0.083 0.000 0.967 263 Q CB 0.631 29.335 28.738 -0.056 0.000 1.337 263 Q HN 0.218 nan 8.270 nan 0.000 0.553 264 T N -2.518 111.977 114.554 -0.098 0.000 3.107 264 T HA 0.210 4.559 4.350 -0.001 0.000 0.249 264 T C 1.327 176.015 174.700 -0.020 0.000 1.096 264 T CA 0.399 62.450 62.100 -0.082 0.000 1.012 264 T CB 0.337 69.138 68.868 -0.110 0.000 0.977 264 T HN 0.701 nan 8.240 nan 0.000 0.527 265 G N 1.051 109.861 108.800 0.017 0.000 2.175 265 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.244 265 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.244 265 G C 0.847 175.878 174.900 0.218 0.000 0.982 265 G CA 0.381 45.570 45.100 0.148 0.000 0.641 265 G HN 1.258 nan 8.290 nan 0.000 0.527 266 V N -1.568 118.376 119.914 0.050 0.000 3.541 266 V HA 0.502 4.622 4.120 -0.001 0.000 0.267 266 V C 0.476 176.541 176.094 -0.049 0.000 1.213 266 V CA 1.343 63.684 62.300 0.069 0.000 1.149 266 V CB -0.425 31.377 31.823 -0.034 0.000 0.822 266 V HN 0.931 nan 8.190 nan 0.000 0.462 267 D N -0.724 119.408 120.400 -0.445 0.000 2.809 267 D HA 0.194 4.833 4.640 -0.001 0.000 0.336 267 D C -0.966 174.633 176.300 -1.168 0.000 1.367 267 D CA 0.206 53.512 54.000 -1.156 0.000 0.815 267 D CB 0.097 40.597 40.800 -0.500 0.000 1.381 267 D HN 0.135 nan 8.370 nan 0.000 0.471 268 D N -0.195 119.527 120.400 -1.130 0.000 2.696 268 D HA 0.203 4.842 4.640 -0.001 0.000 0.269 268 D C -0.227 175.897 176.300 -0.293 0.000 1.319 268 D CA -0.431 53.248 54.000 -0.536 0.000 0.826 268 D CB -0.069 40.513 40.800 -0.364 0.000 1.086 268 D HN 0.267 nan 8.370 nan 0.000 0.481 269 V N 1.097 120.852 119.914 -0.265 0.000 2.655 269 V HA 0.044 4.164 4.120 -0.001 0.000 0.300 269 V C 0.927 176.974 176.094 -0.078 0.000 1.044 269 V CA 0.262 62.485 62.300 -0.128 0.000 1.095 269 V CB 1.199 32.962 31.823 -0.101 0.000 0.952 269 V HN 0.070 nan 8.190 nan 0.000 0.485 270 K N 4.591 124.971 120.400 -0.033 0.000 2.335 270 K HA 0.374 4.693 4.320 -0.001 0.000 0.195 270 K C 0.501 177.083 176.600 -0.031 0.000 1.058 270 K CA 0.964 57.230 56.287 -0.034 0.000 0.988 270 K CB 0.763 33.249 32.500 -0.024 0.000 0.880 270 K HN 0.853 nan 8.250 nan 0.000 0.513 271 G N -0.180 108.632 108.800 0.020 0.000 2.550 271 G HA2 0.457 4.417 3.960 -0.001 0.000 0.293 271 G HA3 0.457 4.417 3.960 -0.001 0.000 0.293 271 G C -1.710 173.275 174.900 0.141 0.000 1.402 271 G CA -0.541 44.582 45.100 0.037 0.000 0.784 271 G HN -0.161 nan 8.290 nan 0.000 0.482 272 V N 0.540 120.551 119.914 0.161 0.000 2.656 272 V HA 0.715 4.835 4.120 -0.001 0.000 0.307 272 V C -0.649 175.598 176.094 0.255 0.000 1.051 272 V CA -0.684 61.735 62.300 0.198 0.000 0.893 272 V CB 1.199 33.164 31.823 0.236 0.000 0.999 272 V HN 0.850 nan 8.190 nan 0.000 0.426 273 F N 3.413 123.496 119.950 0.222 0.000 2.523 273 F HA 0.907 5.433 4.527 -0.001 0.000 0.329 273 F C -1.233 174.783 175.800 0.360 0.000 1.061 273 F CA -1.599 56.563 58.000 0.270 0.000 0.967 273 F CB 1.529 40.610 39.000 0.135 0.000 1.218 273 F HN 0.383 nan 8.300 nan 0.000 0.480 274 F N 2.147 122.374 119.950 0.461 0.000 2.557 274 F HA 0.809 5.336 4.527 -0.001 0.000 0.316 274 F C -1.486 174.497 175.800 0.305 0.000 1.141 274 F CA -1.431 56.720 58.000 0.252 0.000 0.922 274 F CB 1.408 40.470 39.000 0.103 0.000 1.194 274 F HN 0.947 nan 8.300 nan 0.000 0.443 275 A N 5.383 127.849 122.820 -0.590 0.000 2.356 275 A HA 0.621 4.941 4.320 -0.001 0.000 0.310 275 A C -2.372 174.755 177.584 -0.762 0.000 1.075 275 A CA -0.465 51.246 52.037 -0.544 0.000 0.746 275 A CB 0.710 19.622 19.000 -0.147 0.000 1.221 275 A HN 0.817 nan 8.150 nan 0.000 0.443 276 W N 3.433 124.275 121.300 -0.764 0.000 2.318 276 W HA 0.698 5.357 4.660 -0.001 0.000 0.315 276 W C -0.656 175.747 176.519 -0.193 0.000 1.033 276 W CA -1.344 55.753 57.345 -0.414 0.000 1.275 276 W CB 0.891 30.216 29.460 -0.225 0.000 1.250 276 W HN 0.956 nan 8.180 nan 0.000 0.421 277 A N 5.267 128.175 122.820 0.147 0.000 2.386 277 A HA 0.662 4.981 4.320 -0.001 0.000 0.311 277 A C -1.356 176.368 177.584 0.234 0.000 1.068 277 A CA -0.763 51.282 52.037 0.013 0.000 0.743 277 A CB 1.856 20.709 19.000 -0.245 0.000 1.258 277 A HN 0.624 nan 8.150 nan 0.000 0.429 278 Q N 1.401 121.290 119.800 0.149 0.000 2.331 278 Q HA 0.374 4.714 4.340 -0.001 0.000 0.267 278 Q C -0.578 175.431 176.000 0.015 0.000 1.006 278 Q CA -0.601 55.194 55.803 -0.012 0.000 0.818 278 Q CB 1.167 29.759 28.738 -0.243 0.000 1.276 278 Q HN 0.690 nan 8.270 nan 0.000 0.450 279 K N 3.231 123.556 120.400 -0.126 0.000 2.412 279 K HA 0.106 4.425 4.320 -0.001 0.000 0.284 279 K C -0.914 175.532 176.600 -0.258 0.000 1.046 279 K CA -0.224 55.802 56.287 -0.436 0.000 0.999 279 K CB 0.509 32.752 32.500 -0.429 0.000 0.941 279 K HN 0.443 nan 8.250 nan 0.000 0.474 280 V N 4.418 124.188 119.914 -0.240 0.000 2.439 280 V HA 0.360 4.479 4.120 -0.001 0.000 0.271 280 V C 0.868 176.884 176.094 -0.130 0.000 1.040 280 V CA 0.515 62.727 62.300 -0.147 0.000 1.002 280 V CB 0.548 32.303 31.823 -0.113 0.000 1.000 280 V HN 1.014 nan 8.190 nan 0.000 0.477 281 G N 0.000 108.742 108.800 -0.096 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 45.056 45.100 -0.074 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925