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 3hcc_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 0.000 177.304 177.300 0.007 0.000 1.155 14 P CA 0.000 63.105 63.100 0.008 0.000 0.800 14 P CB 0.000 31.704 31.700 0.006 0.000 0.726 15 D N -0.252 120.151 120.400 0.004 0.000 2.198 15 D HA 0.424 5.064 4.640 -0.001 0.000 0.245 15 D C 1.042 177.339 176.300 -0.004 0.000 1.079 15 D CA 0.177 54.178 54.000 0.003 0.000 0.854 15 D CB 1.510 42.311 40.800 0.002 0.000 1.148 15 D HN 0.394 nan 8.370 nan 0.000 0.456 16 S N 2.841 118.537 115.700 -0.006 0.000 2.439 16 S HA 0.022 4.492 4.470 -0.001 0.000 0.224 16 S C 2.088 176.660 174.600 -0.046 0.000 1.029 16 S CA 0.502 58.686 58.200 -0.027 0.000 0.946 16 S CB -0.294 62.896 63.200 -0.017 0.000 0.797 16 S HN 0.479 nan 8.310 nan 0.000 0.504 17 A N 3.575 126.381 122.820 -0.024 0.000 1.896 17 A HA -0.073 4.247 4.320 -0.001 0.000 0.220 17 A C 0.209 177.778 177.584 -0.025 0.000 1.206 17 A CA 2.109 54.134 52.037 -0.020 0.000 0.647 17 A CB -2.084 16.915 19.000 -0.002 0.000 0.828 17 A HN 0.550 nan 8.150 nan 0.000 0.455 18 P HA -0.086 nan 4.420 nan 0.000 0.215 18 P C 1.754 179.041 177.300 -0.021 0.000 1.153 18 P CA 1.706 64.799 63.100 -0.012 0.000 0.853 18 P CB -0.448 31.248 31.700 -0.006 0.000 0.788 19 G N -0.132 108.644 108.800 -0.039 0.000 2.418 19 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.217 19 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.217 19 G C 1.531 176.383 174.900 -0.081 0.000 1.158 19 G CA 0.641 45.711 45.100 -0.050 0.000 0.771 19 G HN 0.309 nan 8.290 nan 0.000 0.545 20 Q N 0.260 119.975 119.800 -0.141 0.000 2.084 20 Q HA -0.019 4.321 4.340 -0.001 0.000 0.202 20 Q C 3.008 178.981 176.000 -0.046 0.000 0.978 20 Q CA 1.253 56.956 55.803 -0.166 0.000 0.844 20 Q CB -0.296 28.334 28.738 -0.180 0.000 0.898 20 Q HN 0.479 nan 8.270 nan 0.000 0.426 21 A N 1.219 124.030 122.820 -0.015 0.000 1.902 21 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 21 A C 2.314 179.918 177.584 0.034 0.000 1.181 21 A CA 1.611 53.662 52.037 0.023 0.000 0.623 21 A CB -0.758 18.255 19.000 0.022 0.000 0.818 21 A HN 0.401 nan 8.150 nan 0.000 0.443 22 A N -0.694 122.138 122.820 0.021 0.000 1.898 22 A HA 0.035 4.355 4.320 -0.001 0.000 0.216 22 A C 2.236 179.853 177.584 0.054 0.000 1.181 22 A CA 1.723 53.779 52.037 0.031 0.000 0.620 22 A CB -0.824 18.188 19.000 0.020 0.000 0.819 22 A HN 0.356 nan 8.150 nan 0.000 0.442 23 V N -0.194 119.756 119.914 0.059 0.000 2.307 23 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 23 V C 3.080 179.267 176.094 0.156 0.000 1.045 23 V CA 1.868 64.243 62.300 0.126 0.000 1.024 23 V CB -1.206 30.689 31.823 0.120 0.000 0.651 23 V HN 0.608 nan 8.190 nan 0.000 0.449 24 A N -0.535 122.314 122.820 0.049 0.000 1.908 24 A HA -0.279 4.041 4.320 -0.001 0.000 0.218 24 A C 2.577 180.288 177.584 0.211 0.000 1.181 24 A CA 2.480 54.568 52.037 0.085 0.000 0.627 24 A CB -0.895 18.190 19.000 0.141 0.000 0.818 24 A HN 0.508 nan 8.150 nan 0.000 0.445 25 S N -0.420 115.366 115.700 0.143 0.000 2.356 25 S HA -0.062 4.408 4.470 -0.001 0.000 0.223 25 S C 2.209 176.876 174.600 0.111 0.000 1.032 25 S CA 1.704 59.975 58.200 0.120 0.000 1.005 25 S CB -0.563 62.682 63.200 0.075 0.000 0.867 25 S HN 0.903 nan 8.310 nan 0.000 0.449 26 A N -0.075 122.797 122.820 0.086 0.000 1.908 26 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 26 A C 1.905 179.487 177.584 -0.003 0.000 1.181 26 A CA 1.669 53.709 52.037 0.005 0.000 0.627 26 A CB -1.159 17.805 19.000 -0.059 0.000 0.818 26 A HN 0.724 nan 8.150 nan 0.000 0.445 27 Y N -0.065 120.295 120.300 0.101 0.000 2.616 27 Y HA -0.069 4.480 4.550 -0.001 0.000 0.296 27 Y C 2.272 178.296 175.900 0.206 0.000 1.154 27 Y CA 0.954 59.149 58.100 0.157 0.000 1.325 27 Y CB 0.194 38.706 38.460 0.087 0.000 1.007 27 Y HN 0.311 nan 8.280 nan 0.000 0.542 28 Q N -0.090 119.874 119.800 0.274 0.000 2.436 28 Q HA -0.023 4.316 4.340 -0.001 0.000 0.209 28 Q C 1.304 177.406 176.000 0.171 0.000 0.965 28 Q CA 0.820 56.751 55.803 0.214 0.000 0.910 28 Q CB 0.105 28.938 28.738 0.160 0.000 0.980 28 Q HN 0.444 nan 8.270 nan 0.000 0.491 29 R N -0.872 119.718 120.500 0.150 0.000 2.397 29 R HA 0.154 4.493 4.340 -0.001 0.000 0.241 29 R C 0.116 176.490 176.300 0.124 0.000 0.914 29 R CA -0.409 55.752 56.100 0.101 0.000 1.071 29 R CB -0.259 30.063 30.300 0.036 0.000 1.116 29 R HN 0.092 nan 8.270 nan 0.000 0.524 30 F N 3.200 123.177 119.950 0.045 0.000 2.557 30 F HA -0.019 4.508 4.527 -0.001 0.000 0.384 30 F C 0.155 176.011 175.800 0.094 0.000 1.057 30 F CA 0.241 58.280 58.000 0.064 0.000 1.169 30 F CB 0.483 39.581 39.000 0.163 0.000 1.070 30 F HN -0.065 nan 8.300 nan 0.000 0.554 31 E N 8.715 128.748 120.200 -0.278 0.000 2.035 31 E HA 0.136 4.485 4.350 -0.001 0.000 0.271 31 E C -1.857 174.627 176.600 -0.192 0.000 0.953 31 E CA -1.719 54.607 56.400 -0.124 0.000 0.777 31 E CB 1.047 30.702 29.700 -0.075 0.000 1.104 31 E HN 0.483 nan 8.360 nan 0.000 0.408 32 P HA -0.234 nan 4.420 nan 0.000 0.215 32 P C 1.282 178.675 177.300 0.155 0.000 1.163 32 P CA 1.076 64.312 63.100 0.228 0.000 0.894 32 P CB 0.290 32.157 31.700 0.279 0.000 0.791 33 R N -0.547 120.019 120.500 0.110 0.000 2.083 33 R HA -0.077 4.262 4.340 -0.001 0.000 0.237 33 R C 2.251 178.588 176.300 0.063 0.000 1.137 33 R CA 1.940 58.099 56.100 0.099 0.000 0.951 33 R CB -1.722 28.633 30.300 0.091 0.000 0.851 33 R HN 0.174 nan 8.270 nan 0.000 0.434 34 A N -0.043 122.792 122.820 0.024 0.000 1.902 34 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 34 A C 2.114 179.695 177.584 -0.006 0.000 1.181 34 A CA 1.277 53.313 52.037 -0.003 0.000 0.623 34 A CB -0.774 18.209 19.000 -0.029 0.000 0.818 34 A HN 0.432 nan 8.150 nan 0.000 0.443 35 Y N 0.575 120.787 120.300 -0.147 0.000 2.128 35 Y HA -0.200 4.349 4.550 -0.001 0.000 0.284 35 Y C 1.955 177.836 175.900 -0.030 0.000 1.154 35 Y CA 1.966 60.002 58.100 -0.107 0.000 1.149 35 Y CB -0.327 38.044 38.460 -0.148 0.000 0.976 35 Y HN 0.226 nan 8.280 nan 0.000 0.505 36 L N -0.080 121.156 121.223 0.021 0.000 2.017 36 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 36 L C 2.813 179.606 176.870 -0.128 0.000 1.073 36 L CA 1.838 56.580 54.840 -0.163 0.000 0.745 36 L CB -0.625 41.218 42.059 -0.361 0.000 0.894 36 L HN 0.163 nan 8.230 nan 0.000 0.432 37 R N 0.317 120.800 120.500 -0.029 0.000 2.073 37 R HA -0.173 4.167 4.340 -0.001 0.000 0.234 37 R C 2.112 178.360 176.300 -0.087 0.000 1.134 37 R CA 1.851 57.952 56.100 0.003 0.000 0.952 37 R CB -0.172 30.137 30.300 0.015 0.000 0.850 37 R HN 0.396 nan 8.270 nan 0.000 0.433 38 N N 0.602 119.212 118.700 -0.150 0.000 2.166 38 N HA -0.129 4.611 4.740 -0.001 0.000 0.186 38 N C 0.887 176.198 175.510 -0.331 0.000 1.019 38 N CA 1.287 54.216 53.050 -0.200 0.000 0.856 38 N CB -0.193 38.184 38.487 -0.183 0.000 0.993 38 N HN 0.380 nan 8.380 nan 0.000 0.426 39 N N -1.319 117.071 118.700 -0.517 0.000 2.257 39 N HA 0.081 4.821 4.740 -0.001 0.000 0.200 39 N C 0.088 174.991 175.510 -1.011 0.000 1.163 39 N CA 0.205 52.734 53.050 -0.867 0.000 0.891 39 N CB 0.531 38.235 38.487 -1.305 0.000 1.067 39 N HN 0.303 nan 8.380 nan 0.000 0.497 40 Y N 0.167 120.323 120.300 -0.239 0.000 2.717 40 Y HA 0.536 5.086 4.550 -0.001 0.000 0.250 40 Y C 0.404 176.371 175.900 0.112 0.000 1.149 40 Y CA -0.573 57.462 58.100 -0.109 0.000 1.211 40 Y CB 0.961 39.160 38.460 -0.435 0.000 1.289 40 Y HN -0.096 nan 8.280 nan 0.000 0.552 41 A N 0.338 123.227 122.820 0.114 0.000 2.384 41 A HA 0.772 5.092 4.320 -0.001 0.000 0.312 41 A C -2.847 174.738 177.584 0.002 0.000 1.113 41 A CA -2.143 49.950 52.037 0.093 0.000 0.779 41 A CB 0.911 19.961 19.000 0.082 0.000 1.307 41 A HN -0.143 nan 8.150 nan 0.000 0.436 42 P HA 0.116 nan 4.420 nan 0.000 0.267 42 P C -1.728 175.547 177.300 -0.041 0.000 1.200 42 P CA -0.560 62.518 63.100 -0.037 0.000 0.772 42 P CB 0.261 31.940 31.700 -0.036 0.000 0.855 43 P HA 0.053 nan 4.420 nan 0.000 0.240 43 P C 1.247 178.509 177.300 -0.063 0.000 1.190 43 P CA 0.802 63.877 63.100 -0.041 0.000 0.781 43 P CB 0.414 32.102 31.700 -0.021 0.000 0.931 44 R N 0.645 121.086 120.500 -0.098 0.000 2.193 44 R HA 0.061 4.401 4.340 -0.001 0.000 0.213 44 R C 2.074 178.305 176.300 -0.114 0.000 1.055 44 R CA 1.150 57.166 56.100 -0.139 0.000 0.995 44 R CB -0.659 29.507 30.300 -0.224 0.000 0.893 44 R HN 0.111 nan 8.270 nan 0.000 0.459 45 G N -0.088 108.674 108.800 -0.063 0.000 2.985 45 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.209 45 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.209 45 G C -0.366 174.479 174.900 -0.092 0.000 1.165 45 G CA -0.228 44.886 45.100 0.025 0.000 0.776 45 G HN 0.278 nan 8.290 nan 0.000 0.541 46 D N 0.804 121.145 120.400 -0.099 0.000 2.348 46 D HA 0.115 4.755 4.640 -0.001 0.000 0.259 46 D C 1.421 177.620 176.300 -0.168 0.000 1.296 46 D CA -0.217 53.716 54.000 -0.111 0.000 0.931 46 D CB 0.222 40.985 40.800 -0.061 0.000 1.067 46 D HN 0.062 nan 8.370 nan 0.000 0.503 47 L N 2.968 124.038 121.223 -0.255 0.000 2.599 47 L HA 0.023 4.363 4.340 -0.001 0.000 0.230 47 L C 1.792 178.533 176.870 -0.215 0.000 1.141 47 L CA -0.219 54.389 54.840 -0.388 0.000 0.877 47 L CB -0.069 41.619 42.059 -0.618 0.000 1.009 47 L HN 0.541 nan 8.230 nan 0.000 0.447 48 C N -0.491 118.759 119.300 -0.084 0.000 2.475 48 C HA -0.024 4.436 4.460 -0.001 0.000 0.279 48 C C 1.557 176.559 174.990 0.019 0.000 1.322 48 C CA -0.193 58.826 59.018 0.003 0.000 1.734 48 C CB -0.892 26.849 27.740 0.000 0.000 2.005 48 C HN 0.510 nan 8.230 nan 0.000 0.495 49 N N 1.568 120.267 118.700 -0.001 0.000 2.427 49 N HA 0.068 4.807 4.740 -0.001 0.000 0.269 49 N C -1.784 173.756 175.510 0.050 0.000 1.235 49 N CA -1.295 51.775 53.050 0.033 0.000 0.934 49 N CB 0.857 39.372 38.487 0.047 0.000 1.121 49 N HN 0.215 nan 8.380 nan 0.000 0.480 50 P HA 0.032 nan 4.420 nan 0.000 0.233 50 P C -0.234 177.150 177.300 0.139 0.000 1.167 50 P CA 1.045 64.209 63.100 0.107 0.000 0.770 50 P CB 0.208 31.967 31.700 0.099 0.000 0.837 51 N N -0.921 117.864 118.700 0.142 0.000 2.280 51 N HA 0.116 4.856 4.740 -0.001 0.000 0.192 51 N C 1.053 176.709 175.510 0.243 0.000 1.109 51 N CA -0.292 52.873 53.050 0.192 0.000 0.855 51 N CB 0.180 38.762 38.487 0.159 0.000 0.974 51 N HN 0.086 nan 8.380 nan 0.000 0.482 52 G N 0.005 108.889 108.800 0.142 0.000 2.572 52 G HA2 0.131 4.091 3.960 -0.001 0.000 0.261 52 G HA3 0.131 4.091 3.960 -0.001 0.000 0.261 52 G C 0.880 175.724 174.900 -0.092 0.000 1.197 52 G CA -0.516 44.618 45.100 0.056 0.000 0.870 52 G HN 0.060 nan 8.290 nan 0.000 0.548 53 V N 1.514 121.256 119.914 -0.288 0.000 2.719 53 V HA 0.063 4.183 4.120 -0.001 0.000 0.252 53 V C 2.475 178.452 176.094 -0.194 0.000 1.065 53 V CA 2.557 64.485 62.300 -0.619 0.000 1.086 53 V CB -0.626 30.853 31.823 -0.573 0.000 0.700 53 V HN 0.823 nan 8.190 nan 0.000 0.467 54 G N 0.503 109.235 108.800 -0.113 0.000 2.453 54 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.215 54 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.215 54 G C -0.198 174.693 174.900 -0.016 0.000 1.201 54 G CA 1.146 46.237 45.100 -0.015 0.000 0.784 54 G HN 0.522 nan 8.290 nan 0.000 0.545 55 P HA -0.141 nan 4.420 nan 0.000 0.215 55 P C 1.315 178.665 177.300 0.083 0.000 1.153 55 P CA 1.106 64.177 63.100 -0.047 0.000 0.853 55 P CB -0.124 31.559 31.700 -0.028 0.000 0.788 56 W N 1.292 122.529 121.300 -0.106 0.000 2.338 56 W HA -0.165 4.495 4.660 -0.000 0.000 0.304 56 W C 2.068 178.526 176.519 -0.102 0.000 1.212 56 W CA 1.726 59.011 57.345 -0.099 0.000 1.264 56 W CB -0.408 28.937 29.460 -0.193 0.000 1.142 56 W HN -0.183 nan 8.180 nan 0.000 0.512 57 K N -0.085 120.431 120.400 0.194 0.000 2.002 57 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 57 K C 2.008 178.584 176.600 -0.040 0.000 1.048 57 K CA 2.004 58.348 56.287 0.094 0.000 0.930 57 K CB -0.799 31.890 32.500 0.315 0.000 0.714 57 K HN 0.264 nan 8.250 nan 0.000 0.438 58 L N 0.369 121.638 121.223 0.076 0.000 2.083 58 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 58 L C 2.700 179.544 176.870 -0.044 0.000 1.083 58 L CA 1.146 56.043 54.840 0.094 0.000 0.752 58 L CB -0.412 41.770 42.059 0.206 0.000 0.899 58 L HN 0.200 nan 8.230 nan 0.000 0.433 59 R N -0.413 120.017 120.500 -0.117 0.000 2.081 59 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 59 R C 2.473 178.531 176.300 -0.403 0.000 1.131 59 R CA 1.915 57.895 56.100 -0.200 0.000 0.960 59 R CB -0.399 29.791 30.300 -0.183 0.000 0.856 59 R HN 0.365 nan 8.270 nan 0.000 0.436 60 C N 0.313 119.194 119.300 -0.699 0.000 2.432 60 C HA -0.065 4.395 4.460 -0.001 0.000 0.277 60 C C 2.528 176.948 174.990 -0.950 0.000 1.249 60 C CA 0.609 58.944 59.018 -1.137 0.000 1.725 60 C CB -0.889 25.718 27.740 -1.888 0.000 2.028 60 C HN 0.500 nan 8.230 nan 0.000 0.477 61 L N 0.957 121.843 121.223 -0.563 0.000 2.027 61 L HA -0.090 4.249 4.340 -0.001 0.000 0.206 61 L C 2.891 179.711 176.870 -0.084 0.000 1.074 61 L CA 1.591 56.288 54.840 -0.239 0.000 0.745 61 L CB -0.829 41.241 42.059 0.019 0.000 0.898 61 L HN 0.308 nan 8.230 nan 0.000 0.433 62 A N -0.358 122.433 122.820 -0.047 0.000 1.883 62 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 62 A C 2.239 179.793 177.584 -0.051 0.000 1.186 62 A CA 1.784 53.835 52.037 0.024 0.000 0.624 62 A CB -0.606 18.401 19.000 0.013 0.000 0.822 62 A HN 0.489 nan 8.150 nan 0.000 0.444 63 Q N -1.033 118.677 119.800 -0.151 0.000 2.124 63 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 63 Q C 2.176 178.046 176.000 -0.216 0.000 0.977 63 Q CA 1.873 57.583 55.803 -0.154 0.000 0.850 63 Q CB -0.387 28.246 28.738 -0.174 0.000 0.901 63 Q HN 0.704 nan 8.270 nan 0.000 0.429 64 T N 0.425 114.762 114.554 -0.362 0.000 2.701 64 T HA -0.088 4.261 4.350 -0.001 0.000 0.263 64 T C 1.358 175.648 174.700 -0.684 0.000 1.040 64 T CA 1.034 62.757 62.100 -0.629 0.000 1.147 64 T CB -0.326 68.061 68.868 -0.801 0.000 0.865 64 T HN 0.219 nan 8.240 nan 0.000 0.426 65 F N 1.359 121.065 119.950 -0.408 0.000 2.451 65 F HA 0.099 4.626 4.527 -0.001 0.000 0.299 65 F C 2.494 178.068 175.800 -0.377 0.000 1.101 65 F CA 0.353 58.046 58.000 -0.511 0.000 1.436 65 F CB -0.241 38.456 39.000 -0.504 0.000 1.074 65 F HN 0.140 nan 8.300 nan 0.000 0.553 66 A N -0.143 122.643 122.820 -0.057 0.000 2.119 66 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 66 A C 2.187 179.759 177.584 -0.019 0.000 1.152 66 A CA 1.543 53.583 52.037 0.005 0.000 0.708 66 A CB -1.183 17.821 19.000 0.007 0.000 0.805 66 A HN 0.376 nan 8.150 nan 0.000 0.460 67 T N -3.791 110.714 114.554 -0.082 0.000 3.051 67 T HA 0.259 4.609 4.350 -0.001 0.000 0.269 67 T C 1.603 176.297 174.700 -0.009 0.000 1.127 67 T CA 1.245 63.328 62.100 -0.027 0.000 1.107 67 T CB -0.492 68.374 68.868 -0.003 0.000 0.898 67 T HN 1.612 nan 8.240 nan 0.000 0.517 68 G N 1.412 110.187 108.800 -0.042 0.000 2.189 68 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.267 68 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.267 68 G C 0.596 175.480 174.900 -0.027 0.000 0.975 68 G CA 0.499 45.596 45.100 -0.005 0.000 0.644 68 G HN 0.624 nan 8.290 nan 0.000 0.537 69 E N -0.761 119.404 120.200 -0.057 0.000 2.489 69 E HA 0.234 4.584 4.350 -0.001 0.000 0.193 69 E C 0.286 176.763 176.600 -0.204 0.000 1.057 69 E CA 0.423 56.819 56.400 -0.006 0.000 0.866 69 E CB 0.671 30.493 29.700 0.204 0.000 0.916 69 E HN 0.370 nan 8.360 nan 0.000 0.500 70 V N 1.977 121.713 119.914 -0.296 0.000 2.305 70 V HA 0.226 4.346 4.120 -0.001 0.000 0.275 70 V C -0.223 175.844 176.094 -0.046 0.000 1.020 70 V CA -0.512 61.611 62.300 -0.295 0.000 0.811 70 V CB 0.791 32.366 31.823 -0.413 0.000 1.031 70 V HN 0.114 nan 8.190 nan 0.000 0.439 71 S N 2.380 118.041 115.700 -0.065 0.000 2.705 71 S HA 1.045 5.515 4.470 -0.001 0.000 0.280 71 S C -0.192 174.263 174.600 -0.242 0.000 1.174 71 S CA -0.230 57.747 58.200 -0.372 0.000 0.823 71 S CB 2.388 65.471 63.200 -0.195 0.000 1.162 71 S HN 1.615 nan 8.310 nan 0.000 0.487 72 G N 0.147 108.715 108.800 -0.387 0.000 2.350 72 G HA2 0.262 4.222 3.960 -0.001 0.000 0.282 72 G HA3 0.262 4.222 3.960 -0.001 0.000 0.282 72 G C -0.283 174.613 174.900 -0.006 0.000 1.314 72 G CA -0.181 44.893 45.100 -0.043 0.000 0.915 72 G HN 0.760 nan 8.290 nan 0.000 0.499 73 R N -0.693 119.893 120.500 0.143 0.000 2.087 73 R HA 0.246 4.585 4.340 -0.001 0.000 0.216 73 R C 1.197 177.657 176.300 0.267 0.000 1.114 73 R CA 1.778 57.965 56.100 0.145 0.000 1.002 73 R CB -0.127 30.227 30.300 0.090 0.000 0.903 73 R HN 0.790 nan 8.270 nan 0.000 0.445 74 T N -0.647 114.083 114.554 0.294 0.000 2.829 74 T HA 0.541 4.890 4.350 -0.001 0.000 0.280 74 T C -0.746 173.999 174.700 0.074 0.000 0.999 74 T CA -0.882 61.328 62.100 0.184 0.000 0.983 74 T CB 1.991 70.913 68.868 0.090 0.000 0.968 74 T HN 0.053 nan 8.240 nan 0.000 0.446 75 L N 2.896 124.043 121.223 -0.127 0.000 2.408 75 L HA 0.774 5.114 4.340 -0.001 0.000 0.268 75 L C -1.673 175.073 176.870 -0.207 0.000 0.986 75 L CA -0.968 53.637 54.840 -0.392 0.000 0.820 75 L CB 1.650 43.194 42.059 -0.858 0.000 1.303 75 L HN 0.837 nan 8.230 nan 0.000 0.411 76 I N 3.523 123.989 120.570 -0.173 0.000 2.406 76 I HA 0.351 4.520 4.170 -0.001 0.000 0.290 76 I C -1.106 174.933 176.117 -0.130 0.000 0.999 76 I CA -0.586 60.643 61.300 -0.118 0.000 1.124 76 I CB 1.886 39.842 38.000 -0.073 0.000 1.289 76 I HN 0.595 nan 8.210 nan 0.000 0.441 77 D N 7.517 127.840 120.400 -0.127 0.000 2.317 77 D HA 0.305 4.945 4.640 -0.001 0.000 0.234 77 D C -0.561 175.671 176.300 -0.113 0.000 1.112 77 D CA -0.340 53.578 54.000 -0.135 0.000 0.840 77 D CB 0.926 41.629 40.800 -0.162 0.000 1.078 77 D HN 0.122 nan 8.370 nan 0.000 0.486 78 I N 3.545 124.050 120.570 -0.107 0.000 2.337 78 I HA 0.306 4.476 4.170 -0.001 0.000 0.291 78 I C 1.425 177.482 176.117 -0.100 0.000 1.046 78 I CA -0.304 60.938 61.300 -0.096 0.000 1.324 78 I CB 0.295 38.240 38.000 -0.092 0.000 1.409 78 I HN 0.775 nan 8.210 nan 0.000 0.494 79 G N 4.690 113.431 108.800 -0.098 0.000 2.324 79 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.292 79 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.292 79 G C 0.924 175.767 174.900 -0.095 0.000 1.079 79 G CA 0.443 45.481 45.100 -0.104 0.000 1.026 79 G HN 0.622 nan 8.290 nan 0.000 0.506 80 S N -0.329 115.308 115.700 -0.105 0.000 2.400 80 S HA 0.208 4.678 4.470 -0.001 0.000 0.232 80 S C 2.506 177.054 174.600 -0.086 0.000 1.025 80 S CA 1.514 59.642 58.200 -0.121 0.000 0.993 80 S CB -0.432 62.686 63.200 -0.136 0.000 0.808 80 S HN 2.473 nan 8.310 nan 0.000 0.478 81 G N 1.985 110.731 108.800 -0.089 0.000 2.552 81 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.265 81 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.265 81 G C -2.435 172.462 174.900 -0.005 0.000 1.234 81 G CA 0.095 45.146 45.100 -0.081 0.000 0.944 81 G HN 0.364 nan 8.290 nan 0.000 0.568 82 P HA 0.238 nan 4.420 nan 0.000 0.259 82 P C 0.377 177.746 177.300 0.115 0.000 1.530 82 P CA 1.220 64.402 63.100 0.137 0.000 1.022 82 P CB 0.118 31.960 31.700 0.236 0.000 1.514 83 T N -2.946 111.580 114.554 -0.046 0.000 2.932 83 T HA 0.485 4.835 4.350 -0.001 0.000 0.289 83 T C 0.753 174.993 174.700 -0.768 0.000 1.039 83 T CA -0.520 61.357 62.100 -0.372 0.000 1.024 83 T CB 1.980 70.666 68.868 -0.303 0.000 1.090 83 T HN -0.155 nan 8.240 nan 0.000 0.496 84 V N -0.727 118.314 119.914 -1.455 0.000 3.497 84 V HA 0.207 4.326 4.120 -0.001 0.000 0.272 84 V C 1.889 177.361 176.094 -1.037 0.000 1.474 84 V CA 0.485 62.072 62.300 -1.189 0.000 1.025 84 V CB -1.665 29.303 31.823 -1.426 0.000 0.820 84 V HN 0.953 nan 8.190 nan 0.000 0.437 85 Y N 3.212 122.769 120.300 -1.237 0.000 2.228 85 Y HA -0.264 4.285 4.550 -0.001 0.000 0.285 85 Y C 2.331 178.044 175.900 -0.312 0.000 1.178 85 Y CA 2.161 59.878 58.100 -0.639 0.000 1.202 85 Y CB -0.842 37.265 38.460 -0.588 0.000 0.974 85 Y HN 0.460 nan 8.280 nan 0.000 0.527 86 Q N 1.375 120.333 119.800 -1.402 0.000 2.541 86 Q HA -0.041 4.299 4.340 -0.001 0.000 0.215 86 Q C 1.092 176.852 176.000 -0.400 0.000 0.977 86 Q CA 1.315 56.583 55.803 -0.891 0.000 0.934 86 Q CB -0.420 27.779 28.738 -0.898 0.000 0.988 86 Q HN 0.767 nan 8.270 nan 0.000 0.521 87 L N -0.182 120.814 121.223 -0.379 0.000 2.858 87 L HA 0.212 4.551 4.340 -0.001 0.000 0.251 87 L C 1.855 178.623 176.870 -0.170 0.000 1.149 87 L CA -0.199 54.495 54.840 -0.244 0.000 0.955 87 L CB 0.083 41.991 42.059 -0.251 0.000 1.289 87 L HN 0.021 nan 8.230 nan 0.000 0.542 88 L N -0.488 120.658 121.223 -0.129 0.000 1.994 88 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 88 L C 2.434 179.292 176.870 -0.021 0.000 1.071 88 L CA 1.407 56.228 54.840 -0.031 0.000 0.745 88 L CB -0.378 41.713 42.059 0.053 0.000 0.892 88 L HN 0.203 nan 8.230 nan 0.000 0.431 89 S N -0.604 115.089 115.700 -0.012 0.000 2.461 89 S HA 0.027 4.497 4.470 -0.001 0.000 0.228 89 S C 1.996 176.407 174.600 -0.315 0.000 1.005 89 S CA 0.794 58.986 58.200 -0.014 0.000 0.942 89 S CB 0.055 63.341 63.200 0.143 0.000 0.776 89 S HN 0.448 nan 8.310 nan 0.000 0.514 90 A N 0.922 123.419 122.820 -0.539 0.000 1.970 90 A HA -0.079 4.241 4.320 -0.001 0.000 0.216 90 A C 2.429 179.810 177.584 -0.338 0.000 1.170 90 A CA 1.203 52.591 52.037 -1.081 0.000 0.645 90 A CB -1.206 17.413 19.000 -0.635 0.000 0.816 90 A HN 0.778 nan 8.150 nan 0.000 0.447 91 C N 0.048 119.250 119.300 -0.163 0.000 2.422 91 C HA -0.054 4.406 4.460 -0.001 0.000 0.279 91 C C 2.721 177.687 174.990 -0.041 0.000 1.305 91 C CA 1.017 60.010 59.018 -0.043 0.000 1.757 91 C CB -1.711 26.013 27.740 -0.027 0.000 1.962 91 C HN 0.671 nan 8.230 nan 0.000 0.499 92 S N -0.747 114.885 115.700 -0.114 0.000 2.603 92 S HA -0.038 4.431 4.470 -0.001 0.000 0.229 92 S C 1.230 175.567 174.600 -0.438 0.000 0.972 92 S CA 0.826 58.880 58.200 -0.244 0.000 0.935 92 S CB -1.010 62.014 63.200 -0.293 0.000 0.769 92 S HN 0.879 nan 8.310 nan 0.000 0.536 93 H N -0.710 118.241 119.070 -0.199 0.000 2.893 93 H HA 0.401 4.957 4.556 -0.001 0.000 0.270 93 H C -0.979 173.931 175.328 -0.697 0.000 1.095 93 H CA -0.141 55.672 56.048 -0.393 0.000 1.186 93 H CB 0.428 29.925 29.762 -0.441 0.000 1.562 93 H HN 0.411 nan 8.280 nan 0.000 0.536 94 F N 0.417 120.354 119.950 -0.021 0.000 2.561 94 F HA 0.225 4.752 4.527 -0.000 0.000 0.313 94 F C 0.957 176.741 175.800 -0.027 0.000 1.126 94 F CA -0.745 57.248 58.000 -0.011 0.000 0.918 94 F CB 2.108 41.102 39.000 -0.011 0.000 1.199 94 F HN -0.168 nan 8.300 nan 0.000 0.444 95 E N -0.137 120.140 120.200 0.129 0.000 2.170 95 E HA -0.070 4.280 4.350 -0.001 0.000 0.191 95 E C -0.092 176.553 176.600 0.075 0.000 0.981 95 E CA 0.741 57.181 56.400 0.067 0.000 0.830 95 E CB 0.366 30.087 29.700 0.036 0.000 0.775 95 E HN 0.301 nan 8.360 nan 0.000 0.470 96 D N 0.597 121.061 120.400 0.106 0.000 2.462 96 D HA 0.251 4.890 4.640 -0.001 0.000 0.245 96 D C -1.127 175.204 176.300 0.051 0.000 1.122 96 D CA -0.387 53.653 54.000 0.067 0.000 0.864 96 D CB 0.693 41.527 40.800 0.057 0.000 1.098 96 D HN -0.048 nan 8.370 nan 0.000 0.541 97 I N 2.415 122.997 120.570 0.020 0.000 2.354 97 I HA 0.208 4.378 4.170 -0.001 0.000 0.292 97 I C 0.284 176.382 176.117 -0.032 0.000 0.989 97 I CA -0.453 60.830 61.300 -0.028 0.000 1.188 97 I CB 2.083 40.061 38.000 -0.037 0.000 1.342 97 I HN 0.117 nan 8.210 nan 0.000 0.457 98 T N 7.375 121.896 114.554 -0.054 0.000 2.758 98 T HA 0.529 4.878 4.350 -0.001 0.000 0.285 98 T C -0.062 174.599 174.700 -0.065 0.000 0.981 98 T CA -0.499 61.574 62.100 -0.047 0.000 0.965 98 T CB 0.805 69.648 68.868 -0.042 0.000 0.927 98 T HN 0.375 nan 8.240 nan 0.000 0.448 99 M N 2.946 122.513 119.600 -0.054 0.000 2.409 99 M HA 0.570 5.050 4.480 -0.001 0.000 0.329 99 M C 0.402 176.667 176.300 -0.058 0.000 1.180 99 M CA -0.680 54.578 55.300 -0.069 0.000 1.053 99 M CB 1.808 34.369 32.600 -0.065 0.000 1.586 99 M HN 0.735 nan 8.290 nan 0.000 0.461 100 T N -1.480 113.033 114.554 -0.068 0.000 2.868 100 T HA 0.752 5.102 4.350 -0.001 0.000 0.306 100 T C -1.631 173.030 174.700 -0.065 0.000 1.224 100 T CA -0.837 61.227 62.100 -0.059 0.000 1.012 100 T CB 2.560 71.394 68.868 -0.057 0.000 1.221 100 T HN 0.737 nan 8.240 nan 0.000 0.499 101 D N -0.716 119.650 120.400 -0.056 0.000 2.685 101 D HA 0.356 4.995 4.640 -0.001 0.000 0.236 101 D C -0.191 176.092 176.300 -0.029 0.000 1.233 101 D CA -0.662 53.303 54.000 -0.059 0.000 0.760 101 D CB 1.315 42.066 40.800 -0.081 0.000 1.410 101 D HN 0.414 nan 8.370 nan 0.000 0.439 102 F N 1.727 121.569 119.950 -0.181 0.000 2.186 102 F HA 0.284 4.810 4.527 -0.001 0.000 0.299 102 F C 0.082 175.813 175.800 -0.115 0.000 1.090 102 F CA 0.989 58.894 58.000 -0.158 0.000 1.307 102 F CB 0.189 39.053 39.000 -0.227 0.000 1.019 102 F HN 0.270 nan 8.300 nan 0.000 0.489 103 L N 0.767 121.941 121.223 -0.082 0.000 2.307 103 L HA 0.187 4.527 4.340 -0.001 0.000 0.282 103 L C 1.435 178.258 176.870 -0.079 0.000 1.051 103 L CA -0.251 54.531 54.840 -0.096 0.000 0.804 103 L CB 1.456 43.516 42.059 0.001 0.000 1.197 103 L HN 0.051 nan 8.230 nan 0.000 0.431 104 E N 1.926 122.081 120.200 -0.075 0.000 2.072 104 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 104 E C 1.770 178.381 176.600 0.018 0.000 0.985 104 E CA 1.456 57.834 56.400 -0.036 0.000 0.801 104 E CB 0.257 29.934 29.700 -0.038 0.000 0.750 104 E HN 0.647 nan 8.360 nan 0.000 0.452 105 V N 0.325 120.269 119.914 0.050 0.000 2.453 105 V HA -0.259 3.861 4.120 -0.001 0.000 0.252 105 V C 1.896 178.058 176.094 0.113 0.000 1.068 105 V CA 2.013 64.371 62.300 0.095 0.000 1.070 105 V CB -0.798 31.109 31.823 0.140 0.000 0.664 105 V HN 0.194 nan 8.190 nan 0.000 0.461 106 N N 0.873 119.627 118.700 0.090 0.000 2.135 106 N HA -0.046 4.694 4.740 -0.001 0.000 0.186 106 N C 2.043 177.590 175.510 0.062 0.000 1.027 106 N CA 1.738 54.838 53.050 0.083 0.000 0.849 106 N CB -0.399 38.090 38.487 0.004 0.000 1.002 106 N HN 0.543 nan 8.380 nan 0.000 0.425 107 R N 0.946 121.463 120.500 0.029 0.000 2.105 107 R HA -0.072 4.268 4.340 -0.001 0.000 0.239 107 R C 2.075 178.410 176.300 0.058 0.000 1.135 107 R CA 1.063 57.179 56.100 0.027 0.000 0.967 107 R CB -0.188 30.111 30.300 -0.001 0.000 0.861 107 R HN 0.454 nan 8.270 nan 0.000 0.442 108 Q N 0.126 119.966 119.800 0.066 0.000 2.079 108 Q HA -0.183 4.156 4.340 -0.001 0.000 0.200 108 Q C 1.925 177.997 176.000 0.120 0.000 0.974 108 Q CA 1.116 56.969 55.803 0.083 0.000 0.840 108 Q CB -0.005 28.778 28.738 0.075 0.000 0.898 108 Q HN 0.175 nan 8.270 nan 0.000 0.430 109 E N 1.164 121.446 120.200 0.136 0.000 2.058 109 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 109 E C 1.814 178.544 176.600 0.218 0.000 0.997 109 E CA 1.135 57.644 56.400 0.182 0.000 0.801 109 E CB -0.263 29.550 29.700 0.188 0.000 0.746 109 E HN 0.274 nan 8.360 nan 0.000 0.450 110 L N -0.678 120.649 121.223 0.173 0.000 2.042 110 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 110 L C 2.467 179.480 176.870 0.238 0.000 1.076 110 L CA 1.352 56.306 54.840 0.191 0.000 0.749 110 L CB -0.847 41.271 42.059 0.098 0.000 0.893 110 L HN 0.319 nan 8.230 nan 0.000 0.432 111 G N -0.631 108.267 108.800 0.163 0.000 2.450 111 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.220 111 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.220 111 G C 1.757 176.750 174.900 0.155 0.000 1.130 111 G CA 0.607 45.788 45.100 0.136 0.000 0.760 111 G HN 0.248 nan 8.290 nan 0.000 0.557 112 R N -1.075 119.539 120.500 0.189 0.000 2.073 112 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 112 R C 2.243 178.686 176.300 0.238 0.000 1.134 112 R CA 1.500 57.714 56.100 0.189 0.000 0.952 112 R CB -0.404 30.019 30.300 0.204 0.000 0.850 112 R HN 0.515 nan 8.270 nan 0.000 0.433 113 W N 0.874 122.262 121.300 0.147 0.000 2.388 113 W HA -0.112 4.547 4.660 -0.001 0.000 0.294 113 W C 1.449 178.043 176.519 0.125 0.000 1.212 113 W CA 1.144 58.594 57.345 0.176 0.000 1.271 113 W CB -0.169 29.445 29.460 0.257 0.000 1.126 113 W HN 0.050 nan 8.180 nan 0.000 0.535 114 L N 0.201 121.555 121.223 0.219 0.000 2.131 114 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 114 L C 2.243 179.060 176.870 -0.089 0.000 1.092 114 L CA 1.457 56.309 54.840 0.021 0.000 0.759 114 L CB -0.728 41.404 42.059 0.123 0.000 0.903 114 L HN 0.059 nan 8.230 nan 0.000 0.435 115 Q N -0.386 119.397 119.800 -0.029 0.000 2.403 115 Q HA -0.080 4.260 4.340 -0.001 0.000 0.203 115 Q C 0.079 176.035 176.000 -0.073 0.000 0.932 115 Q CA -0.003 55.778 55.803 -0.037 0.000 0.945 115 Q CB 0.286 29.029 28.738 0.008 0.000 1.045 115 Q HN 0.286 nan 8.270 nan 0.000 0.511 116 E N 1.284 121.396 120.200 -0.147 0.000 2.476 116 E HA -0.207 4.142 4.350 -0.001 0.000 0.251 116 E C -1.160 175.410 176.600 -0.051 0.000 1.130 116 E CA 0.060 56.361 56.400 -0.165 0.000 0.736 116 E CB -0.619 28.983 29.700 -0.164 0.000 1.298 116 E HN 0.436 nan 8.360 nan 0.000 0.400 117 E N -0.493 119.707 120.200 0.001 0.000 2.366 117 E HA 0.081 4.431 4.350 -0.001 0.000 0.266 117 E C -1.654 174.979 176.600 0.055 0.000 1.051 117 E CA -1.492 54.929 56.400 0.034 0.000 0.884 117 E CB 0.634 30.368 29.700 0.056 0.000 1.006 117 E HN 0.084 nan 8.360 nan 0.000 0.417 118 P HA -0.065 nan 4.420 nan 0.000 0.223 118 P C 1.178 178.512 177.300 0.056 0.000 1.151 118 P CA 0.707 63.835 63.100 0.047 0.000 0.787 118 P CB 0.224 31.944 31.700 0.033 0.000 0.788 119 G N 0.092 108.933 108.800 0.068 0.000 2.448 119 G HA2 0.015 3.974 3.960 -0.001 0.000 0.218 119 G HA3 0.015 3.974 3.960 -0.001 0.000 0.218 119 G C 0.750 175.721 174.900 0.119 0.000 1.135 119 G CA 0.414 45.562 45.100 0.079 0.000 0.784 119 G HN 0.453 nan 8.290 nan 0.000 0.543 120 A N -0.140 122.775 122.820 0.160 0.000 2.492 120 A HA 0.403 4.723 4.320 -0.001 0.000 0.236 120 A C -0.078 177.661 177.584 0.259 0.000 1.078 120 A CA -0.541 51.656 52.037 0.265 0.000 0.773 120 A CB 0.017 19.230 19.000 0.356 0.000 1.023 120 A HN 0.317 nan 8.150 nan 0.000 0.504 121 F N 1.353 121.397 119.950 0.157 0.000 2.563 121 F HA 0.200 4.727 4.527 -0.001 0.000 0.363 121 F C 0.711 176.487 175.800 -0.041 0.000 1.123 121 F CA 0.240 58.215 58.000 -0.041 0.000 1.307 121 F CB 0.410 39.286 39.000 -0.207 0.000 1.115 121 F HN 0.643 nan 8.300 nan 0.000 0.592 122 N N 5.356 123.553 118.700 -0.838 0.000 2.420 122 N HA 0.088 4.827 4.740 -0.001 0.000 0.249 122 N C -0.623 174.581 175.510 -0.510 0.000 1.033 122 N CA -0.379 52.404 53.050 -0.444 0.000 0.944 122 N CB 0.165 38.426 38.487 -0.377 0.000 1.113 122 N HN 0.672 nan 8.380 nan 0.000 0.502 123 W N 1.846 123.218 121.300 0.121 0.000 3.316 123 W HA 0.104 4.764 4.660 -0.000 0.000 0.327 123 W C 2.028 178.609 176.519 0.104 0.000 1.232 123 W CA -0.179 57.270 57.345 0.172 0.000 1.805 123 W CB 0.059 29.552 29.460 0.054 0.000 1.090 123 W HN 0.648 nan 8.180 nan 0.000 0.654 124 S N 0.049 115.761 115.700 0.021 0.000 2.387 124 S HA -0.280 4.189 4.470 -0.001 0.000 0.230 124 S C 1.873 176.279 174.600 -0.322 0.000 1.035 124 S CA 1.165 59.097 58.200 -0.447 0.000 1.014 124 S CB -0.383 62.134 63.200 -1.138 0.000 0.836 124 S HN 0.094 nan 8.310 nan 0.000 0.466 125 M N 0.521 120.041 119.600 -0.134 0.000 2.080 125 M HA -0.031 4.449 4.480 -0.001 0.000 0.260 125 M C 2.115 178.411 176.300 -0.007 0.000 1.068 125 M CA 1.546 56.783 55.300 -0.105 0.000 1.109 125 M CB -1.617 30.899 32.600 -0.140 0.000 1.342 125 M HN 0.371 nan 8.290 nan 0.000 0.405 126 Y N 0.433 120.823 120.300 0.149 0.000 2.200 126 Y HA -0.116 4.434 4.550 -0.001 0.000 0.290 126 Y C 2.830 178.860 175.900 0.218 0.000 1.137 126 Y CA 1.558 59.796 58.100 0.229 0.000 1.163 126 Y CB -0.917 37.767 38.460 0.373 0.000 0.988 126 Y HN 0.235 nan 8.280 nan 0.000 0.518 127 S N -0.165 115.752 115.700 0.362 0.000 2.359 127 S HA -0.328 4.142 4.470 -0.001 0.000 0.223 127 S C 2.036 176.804 174.600 0.279 0.000 1.039 127 S CA 1.781 60.172 58.200 0.317 0.000 1.042 127 S CB -0.503 62.934 63.200 0.395 0.000 0.915 127 S HN 0.480 nan 8.310 nan 0.000 0.439 128 Q N 0.890 120.799 119.800 0.181 0.000 2.124 128 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 128 Q C 1.776 177.866 176.000 0.150 0.000 0.977 128 Q CA 2.040 57.952 55.803 0.182 0.000 0.850 128 Q CB -0.549 28.215 28.738 0.043 0.000 0.901 128 Q HN 0.741 nan 8.270 nan 0.000 0.429 129 H N -0.747 118.356 119.070 0.056 0.000 2.395 129 H HA 0.131 4.686 4.556 -0.001 0.000 0.299 129 H C 1.740 177.109 175.328 0.069 0.000 1.070 129 H CA 1.626 57.694 56.048 0.034 0.000 1.356 129 H CB -0.168 29.576 29.762 -0.030 0.000 1.401 129 H HN 0.398 nan 8.280 nan 0.000 0.524 130 A N -0.247 122.707 122.820 0.223 0.000 1.908 130 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 130 A C 2.645 180.286 177.584 0.095 0.000 1.181 130 A CA 1.634 53.769 52.037 0.163 0.000 0.627 130 A CB -1.267 17.841 19.000 0.181 0.000 0.818 130 A HN 0.638 nan 8.150 nan 0.000 0.445 131 C N -1.467 117.900 119.300 0.111 0.000 2.429 131 C HA -0.063 4.397 4.460 -0.001 0.000 0.277 131 C C 2.526 177.534 174.990 0.030 0.000 1.262 131 C CA 1.096 60.166 59.018 0.087 0.000 1.733 131 C CB -1.432 26.391 27.740 0.138 0.000 2.010 131 C HN 0.675 nan 8.230 nan 0.000 0.483 132 L N 1.977 123.190 121.223 -0.017 0.000 2.012 132 L HA -0.103 4.237 4.340 -0.001 0.000 0.210 132 L C 2.196 179.009 176.870 -0.095 0.000 1.073 132 L CA 2.112 56.898 54.840 -0.090 0.000 0.748 132 L CB -0.651 41.270 42.059 -0.230 0.000 0.891 132 L HN 0.533 nan 8.230 nan 0.000 0.431 133 I N -4.692 115.818 120.570 -0.100 0.000 3.226 133 I HA -0.005 4.164 4.170 -0.001 0.000 0.277 133 I C 1.812 177.920 176.117 -0.014 0.000 1.243 133 I CA 0.611 61.874 61.300 -0.062 0.000 1.459 133 I CB -0.548 37.424 38.000 -0.048 0.000 1.093 133 I HN 0.240 nan 8.210 nan 0.000 0.453 134 E N 2.064 122.269 120.200 0.008 0.000 2.204 134 E HA -0.008 4.342 4.350 -0.001 0.000 0.194 134 E C 1.485 178.093 176.600 0.015 0.000 0.989 134 E CA 0.786 57.201 56.400 0.025 0.000 0.824 134 E CB -0.156 29.570 29.700 0.044 0.000 0.756 134 E HN 0.756 nan 8.360 nan 0.000 0.477 135 G N 1.605 110.408 108.800 0.005 0.000 2.221 135 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.265 135 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.265 135 G C 0.497 175.400 174.900 0.005 0.000 1.041 135 G CA 0.810 45.911 45.100 0.001 0.000 0.807 135 G HN 0.252 nan 8.290 nan 0.000 0.502 136 K N -0.442 119.963 120.400 0.008 0.000 2.373 136 K HA 0.438 4.758 4.320 -0.001 0.000 0.202 136 K C 1.775 178.377 176.600 0.003 0.000 1.025 136 K CA 0.214 56.504 56.287 0.004 0.000 1.115 136 K CB 0.642 33.143 32.500 0.001 0.000 0.858 136 K HN 1.234 nan 8.250 nan 0.000 0.525 137 G N 2.444 111.248 108.800 0.007 0.000 2.179 137 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.257 137 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.257 137 G C -0.222 174.684 174.900 0.011 0.000 1.010 137 G CA 0.323 45.428 45.100 0.008 0.000 0.736 137 G HN 0.460 nan 8.290 nan 0.000 0.513 138 E N 0.049 120.259 120.200 0.018 0.000 2.354 138 E HA 0.425 4.774 4.350 -0.001 0.000 0.269 138 E C 1.319 177.942 176.600 0.038 0.000 1.036 138 E CA -0.265 56.146 56.400 0.019 0.000 0.876 138 E CB 0.420 30.134 29.700 0.024 0.000 1.009 138 E HN 0.673 nan 8.360 nan 0.000 0.416 139 C N 4.966 124.269 119.300 0.006 0.000 2.466 139 C HA 0.358 4.818 4.460 -0.001 0.000 0.379 139 C C 1.762 176.761 174.990 0.015 0.000 1.251 139 C CA -0.809 58.198 59.018 -0.018 0.000 2.263 139 C CB -0.337 27.328 27.740 -0.125 0.000 2.511 139 C HN 1.070 nan 8.230 nan 0.000 0.573 140 W N 1.540 122.875 121.300 0.059 0.000 2.425 140 W HA -0.056 4.604 4.660 -0.000 0.000 0.277 140 W C 1.298 177.875 176.519 0.096 0.000 1.231 140 W CA 1.129 58.528 57.345 0.090 0.000 1.248 140 W CB -0.986 28.543 29.460 0.115 0.000 1.117 140 W HN 0.763 nan 8.180 nan 0.000 0.568 141 Q N 1.226 120.691 119.800 -0.559 0.000 2.167 141 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 141 Q C 1.662 177.576 176.000 -0.142 0.000 0.970 141 Q CA 2.164 57.674 55.803 -0.488 0.000 0.855 141 Q CB -0.432 27.874 28.738 -0.719 0.000 0.911 141 Q HN 0.167 nan 8.270 nan 0.000 0.438 142 D N -0.111 120.226 120.400 -0.104 0.000 2.162 142 D HA -0.095 4.544 4.640 -0.001 0.000 0.203 142 D C 1.534 177.849 176.300 0.024 0.000 0.967 142 D CA 0.832 54.806 54.000 -0.044 0.000 0.840 142 D CB -0.034 40.737 40.800 -0.049 0.000 0.972 142 D HN 0.168 nan 8.370 nan 0.000 0.482 143 K N 1.033 121.482 120.400 0.081 0.000 2.026 143 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 143 K C 1.768 178.473 176.600 0.175 0.000 1.048 143 K CA 1.142 57.503 56.287 0.124 0.000 0.929 143 K CB 0.142 32.744 32.500 0.170 0.000 0.713 143 K HN 0.038 nan 8.250 nan 0.000 0.439 144 E N 0.020 120.377 120.200 0.262 0.000 2.153 144 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 144 E C 2.168 178.870 176.600 0.170 0.000 0.988 144 E CA 0.776 57.383 56.400 0.345 0.000 0.811 144 E CB -0.019 29.976 29.700 0.492 0.000 0.746 144 E HN 0.276 nan 8.360 nan 0.000 0.466 145 R N 1.097 121.642 120.500 0.074 0.000 2.092 145 R HA -0.155 4.185 4.340 -0.001 0.000 0.231 145 R C 2.350 178.661 176.300 0.018 0.000 1.119 145 R CA 1.361 57.464 56.100 0.004 0.000 0.970 145 R CB 0.012 30.295 30.300 -0.028 0.000 0.864 145 R HN 0.130 nan 8.270 nan 0.000 0.440 146 Q N 0.158 119.979 119.800 0.036 0.000 2.079 146 Q HA -0.166 4.174 4.340 -0.001 0.000 0.200 146 Q C 2.032 178.062 176.000 0.051 0.000 0.974 146 Q CA 1.216 57.035 55.803 0.026 0.000 0.840 146 Q CB -0.006 28.739 28.738 0.012 0.000 0.898 146 Q HN 0.276 nan 8.270 nan 0.000 0.430 147 L N 1.029 122.314 121.223 0.104 0.000 2.017 147 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 147 L C 2.154 179.116 176.870 0.154 0.000 1.073 147 L CA 1.814 56.739 54.840 0.142 0.000 0.745 147 L CB -0.419 41.784 42.059 0.241 0.000 0.894 147 L HN 0.118 nan 8.230 nan 0.000 0.432 148 R N -0.752 119.830 120.500 0.136 0.000 2.120 148 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 148 R C 2.126 178.444 176.300 0.029 0.000 1.123 148 R CA 1.136 57.268 56.100 0.053 0.000 0.975 148 R CB -0.524 29.712 30.300 -0.107 0.000 0.866 148 R HN 0.523 nan 8.270 nan 0.000 0.446 149 A N 1.043 123.876 122.820 0.021 0.000 1.970 149 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 149 A C 1.842 179.438 177.584 0.019 0.000 1.170 149 A CA 0.742 52.785 52.037 0.010 0.000 0.645 149 A CB -0.007 18.992 19.000 -0.001 0.000 0.816 149 A HN 0.113 nan 8.150 nan 0.000 0.447 150 R N -0.368 120.150 120.500 0.030 0.000 2.246 150 R HA 0.118 4.458 4.340 -0.001 0.000 0.199 150 R C 0.048 176.367 176.300 0.031 0.000 0.984 150 R CA 0.197 56.316 56.100 0.031 0.000 1.015 150 R CB -0.723 29.598 30.300 0.036 0.000 0.930 150 R HN 0.285 nan 8.270 nan 0.000 0.475 151 V N 4.058 123.996 119.914 0.040 0.000 2.390 151 V HA -0.000 4.119 4.120 -0.001 0.000 0.260 151 V C 1.140 177.251 176.094 0.027 0.000 1.043 151 V CA 0.503 62.824 62.300 0.035 0.000 1.047 151 V CB 0.676 32.539 31.823 0.068 0.000 1.066 151 V HN 0.074 nan 8.190 nan 0.000 0.481 152 K N 4.772 125.182 120.400 0.016 0.000 2.323 152 K HA 0.163 4.482 4.320 -0.001 0.000 0.197 152 K C 0.727 177.333 176.600 0.010 0.000 1.043 152 K CA 0.543 56.838 56.287 0.013 0.000 0.997 152 K CB 0.239 32.746 32.500 0.012 0.000 0.807 152 K HN 0.822 nan 8.250 nan 0.000 0.497 153 R N -1.591 118.913 120.500 0.007 0.000 2.687 153 R HA 0.396 4.735 4.340 -0.001 0.000 0.265 153 R C -1.494 174.805 176.300 -0.002 0.000 1.048 153 R CA -0.717 55.385 56.100 0.003 0.000 0.884 153 R CB 1.000 31.299 30.300 -0.003 0.000 1.258 153 R HN -0.246 nan 8.270 nan 0.000 0.469 154 V N 3.485 123.398 119.914 -0.001 0.000 2.349 154 V HA 0.395 4.514 4.120 -0.001 0.000 0.284 154 V C -0.239 175.845 176.094 -0.017 0.000 1.014 154 V CA -0.610 61.685 62.300 -0.008 0.000 0.826 154 V CB 1.180 33.007 31.823 0.007 0.000 1.009 154 V HN 0.520 nan 8.190 nan 0.000 0.431 155 L N 6.285 127.492 121.223 -0.026 0.000 2.331 155 L HA 0.587 4.926 4.340 -0.001 0.000 0.275 155 L C -2.421 174.425 176.870 -0.040 0.000 1.022 155 L CA -2.094 52.728 54.840 -0.031 0.000 0.812 155 L CB 2.267 44.309 42.059 -0.028 0.000 1.257 155 L HN 0.340 nan 8.230 nan 0.000 0.435 156 P HA 0.219 nan 4.420 nan 0.000 0.268 156 P C -0.931 176.346 177.300 -0.039 0.000 1.205 156 P CA 0.212 63.273 63.100 -0.066 0.000 0.771 156 P CB 0.860 32.509 31.700 -0.085 0.000 0.858 157 I N 1.673 122.234 120.570 -0.015 0.000 2.827 157 I HA 0.472 4.642 4.170 -0.001 0.000 0.298 157 I C -1.718 174.464 176.117 0.108 0.000 1.235 157 I CA -0.697 60.613 61.300 0.016 0.000 1.021 157 I CB 2.542 40.532 38.000 -0.016 0.000 1.259 157 I HN 0.158 nan 8.210 nan 0.000 0.427 158 D N 5.239 125.688 120.400 0.082 0.000 2.476 158 D HA 0.203 4.843 4.640 -0.001 0.000 0.251 158 D C 0.555 176.839 176.300 -0.025 0.000 1.291 158 D CA -0.438 53.617 54.000 0.091 0.000 0.939 158 D CB 1.909 42.826 40.800 0.195 0.000 1.221 158 D HN 0.345 nan 8.370 nan 0.000 0.567 159 V N 2.380 122.201 119.914 -0.155 0.000 3.078 159 V HA -0.062 4.057 4.120 -0.001 0.000 0.265 159 V C 1.303 177.390 176.094 -0.011 0.000 1.122 159 V CA 1.128 63.342 62.300 -0.144 0.000 1.141 159 V CB -0.741 30.927 31.823 -0.257 0.000 0.735 159 V HN 0.527 nan 8.190 nan 0.000 0.498 160 H N -0.310 118.825 119.070 0.109 0.000 2.535 160 H HA 0.249 4.805 4.556 -0.001 0.000 0.273 160 H C 0.862 176.245 175.328 0.091 0.000 0.983 160 H CA 0.412 56.568 56.048 0.180 0.000 1.238 160 H CB 0.116 29.913 29.762 0.058 0.000 1.412 160 H HN 0.515 nan 8.280 nan 0.000 0.562 161 Q N 0.967 120.791 119.800 0.039 0.000 2.340 161 Q HA 0.087 4.426 4.340 -0.001 0.000 0.249 161 Q C -1.554 174.124 176.000 -0.537 0.000 0.957 161 Q CA -1.945 53.763 55.803 -0.159 0.000 0.882 161 Q CB 0.703 29.404 28.738 -0.061 0.000 1.235 161 Q HN 0.124 nan 8.270 nan 0.000 0.439 162 P HA -0.144 nan 4.420 nan 0.000 0.218 162 P C -0.344 176.794 177.300 -0.272 0.000 1.148 162 P CA 1.451 64.209 63.100 -0.569 0.000 0.822 162 P CB 0.385 31.935 31.700 -0.249 0.000 0.784 163 Q N -0.964 118.733 119.800 -0.171 0.000 2.508 163 Q HA 0.210 4.549 4.340 -0.001 0.000 0.247 163 Q C -2.005 173.955 176.000 -0.067 0.000 1.047 163 Q CA -1.941 53.810 55.803 -0.086 0.000 0.783 163 Q CB 1.080 29.784 28.738 -0.057 0.000 1.172 163 Q HN 0.099 nan 8.270 nan 0.000 0.515 164 P HA -0.195 nan 4.420 nan 0.000 0.217 164 P C 0.604 177.893 177.300 -0.018 0.000 1.148 164 P CA 1.322 64.406 63.100 -0.027 0.000 0.828 164 P CB 0.320 32.013 31.700 -0.013 0.000 0.783 165 L N -3.035 118.175 121.223 -0.022 0.000 2.607 165 L HA 0.306 4.645 4.340 -0.001 0.000 0.228 165 L C 0.867 177.725 176.870 -0.019 0.000 1.123 165 L CA 0.016 54.844 54.840 -0.020 0.000 0.890 165 L CB -0.762 41.285 42.059 -0.020 0.000 1.103 165 L HN 0.053 nan 8.230 nan 0.000 0.468 166 G N 0.586 109.373 108.800 -0.022 0.000 2.722 166 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.686 166 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.686 166 G C -0.049 174.839 174.900 -0.020 0.000 1.282 166 G CA -0.586 44.502 45.100 -0.021 0.000 0.817 166 G HN 0.370 nan 8.290 nan 0.000 0.605 167 A N 0.697 123.505 122.820 -0.020 0.000 2.492 167 A HA 0.720 5.039 4.320 -0.001 0.000 0.236 167 A C 2.130 179.706 177.584 -0.013 0.000 1.078 167 A CA 1.877 53.904 52.037 -0.017 0.000 0.773 167 A CB -0.052 18.939 19.000 -0.016 0.000 1.023 167 A HN 2.973 nan 8.150 nan 0.000 0.504 168 G N 0.193 108.986 108.800 -0.011 0.000 2.225 168 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.267 168 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.267 168 G C 0.532 175.426 174.900 -0.009 0.000 1.024 168 G CA 0.850 45.945 45.100 -0.009 0.000 0.784 168 G HN 1.744 nan 8.290 nan 0.000 0.507 169 S N 0.451 116.145 115.700 -0.011 0.000 2.568 169 S HA 0.436 4.906 4.470 -0.001 0.000 0.282 169 S C 0.596 175.191 174.600 -0.009 0.000 1.338 169 S CA -0.205 57.988 58.200 -0.011 0.000 1.045 169 S CB 0.970 64.162 63.200 -0.013 0.000 0.873 169 S HN 0.265 nan 8.310 nan 0.000 0.516 170 P HA 0.102 nan 4.420 nan 0.000 0.220 170 P C 0.288 177.585 177.300 -0.004 0.000 1.152 170 P CA 0.400 63.496 63.100 -0.006 0.000 0.812 170 P CB -0.384 31.312 31.700 -0.007 0.000 0.792 171 A N 2.275 125.091 122.820 -0.007 0.000 2.567 171 A HA 0.181 4.501 4.320 -0.001 0.000 0.240 171 A C -2.022 175.561 177.584 -0.001 0.000 1.053 171 A CA -0.597 51.436 52.037 -0.007 0.000 0.755 171 A CB -1.146 17.847 19.000 -0.013 0.000 0.978 171 A HN 0.118 nan 8.150 nan 0.000 0.507 172 P HA 0.265 nan 4.420 nan 0.000 0.268 172 P C -0.875 176.433 177.300 0.013 0.000 1.282 172 P CA 0.507 63.614 63.100 0.012 0.000 0.880 172 P CB 0.065 31.777 31.700 0.020 0.000 0.971 173 L N 5.601 126.829 121.223 0.009 0.000 2.331 173 L HA 0.578 4.918 4.340 -0.001 0.000 0.275 173 L C -1.755 175.123 176.870 0.013 0.000 1.022 173 L CA -2.195 52.651 54.840 0.010 0.000 0.812 173 L CB 0.970 43.031 42.059 0.003 0.000 1.257 173 L HN 0.166 nan 8.230 nan 0.000 0.435 174 P HA 0.384 nan 4.420 nan 0.000 0.278 174 P C -0.778 176.540 177.300 0.031 0.000 1.238 174 P CA -0.473 62.637 63.100 0.018 0.000 0.794 174 P CB 1.042 32.752 31.700 0.015 0.000 0.955 175 A N 1.506 124.344 122.820 0.029 0.000 2.332 175 A HA 0.143 4.463 4.320 -0.001 0.000 0.258 175 A C 0.906 178.537 177.584 0.078 0.000 1.087 175 A CA -0.248 51.813 52.037 0.041 0.000 0.802 175 A CB 0.062 19.066 19.000 0.007 0.000 1.042 175 A HN 0.590 nan 8.150 nan 0.000 0.489 176 D N 0.030 120.508 120.400 0.130 0.000 2.277 176 D HA 0.287 4.927 4.640 -0.001 0.000 0.208 176 D C 0.585 177.033 176.300 0.245 0.000 0.962 176 D CA 1.746 55.876 54.000 0.216 0.000 0.865 176 D CB 0.214 41.212 40.800 0.330 0.000 0.939 176 D HN 0.717 nan 8.370 nan 0.000 0.510 177 A N -0.090 122.799 122.820 0.114 0.000 2.612 177 A HA 0.649 4.969 4.320 -0.001 0.000 0.293 177 A C -1.684 175.865 177.584 -0.059 0.000 1.075 177 A CA -0.636 51.441 52.037 0.066 0.000 0.680 177 A CB 1.076 20.115 19.000 0.065 0.000 1.279 177 A HN 0.032 nan 8.150 nan 0.000 0.411 178 L N 0.861 122.075 121.223 -0.015 0.000 2.381 178 L HA 0.741 5.081 4.340 -0.001 0.000 0.268 178 L C -0.913 175.915 176.870 -0.070 0.000 0.997 178 L CA -1.082 53.725 54.840 -0.055 0.000 0.818 178 L CB 2.060 44.111 42.059 -0.014 0.000 1.310 178 L HN 0.485 nan 8.230 nan 0.000 0.416 179 V N 1.105 120.958 119.914 -0.102 0.000 2.769 179 V HA 0.690 4.810 4.120 -0.001 0.000 0.312 179 V C -0.403 175.619 176.094 -0.119 0.000 1.061 179 V CA -0.439 61.800 62.300 -0.101 0.000 0.931 179 V CB 2.047 33.810 31.823 -0.100 0.000 1.010 179 V HN 0.780 nan 8.190 nan 0.000 0.433 180 S N 2.166 117.789 115.700 -0.128 0.000 2.592 180 S HA 0.777 5.247 4.470 -0.001 0.000 0.275 180 S C -1.060 173.444 174.600 -0.161 0.000 1.169 180 S CA 0.060 58.182 58.200 -0.130 0.000 0.958 180 S CB 1.418 64.551 63.200 -0.112 0.000 1.095 180 S HN 1.316 nan 8.310 nan 0.000 0.471 181 A N 3.069 125.802 122.820 -0.145 0.000 2.332 181 A HA 0.782 5.102 4.320 -0.001 0.000 0.300 181 A C -0.212 177.354 177.584 -0.030 0.000 1.153 181 A CA -0.554 51.348 52.037 -0.224 0.000 0.764 181 A CB -0.263 18.672 19.000 -0.108 0.000 1.174 181 A HN 1.471 nan 8.150 nan 0.000 0.467 182 F N 0.398 120.364 119.950 0.026 0.000 3.091 182 F HA -0.300 4.227 4.527 -0.001 0.000 0.288 182 F C 1.410 177.254 175.800 0.072 0.000 0.907 182 F CA 0.745 58.779 58.000 0.056 0.000 1.028 182 F CB -1.694 37.351 39.000 0.075 0.000 1.022 182 F HN 0.702 nan 8.300 nan 0.000 0.665 183 C N -0.275 119.112 119.300 0.146 0.000 2.508 183 C HA 0.199 4.658 4.460 -0.001 0.000 0.303 183 C C 2.542 177.577 174.990 0.074 0.000 1.496 183 C CA 0.798 59.857 59.018 0.069 0.000 2.041 183 C CB -0.986 26.736 27.740 -0.031 0.000 2.011 183 C HN 0.534 nan 8.230 nan 0.000 0.655 184 L N 2.245 123.499 121.223 0.052 0.000 1.990 184 L HA -0.144 4.196 4.340 -0.001 0.000 0.213 184 L C 2.873 179.918 176.870 0.291 0.000 1.072 184 L CA 2.472 57.321 54.840 0.016 0.000 0.755 184 L CB -1.066 40.828 42.059 -0.276 0.000 0.889 184 L HN 0.615 nan 8.230 nan 0.000 0.432 185 E N 1.022 121.526 120.200 0.506 0.000 2.268 185 E HA -0.169 4.180 4.350 -0.001 0.000 0.195 185 E C 1.804 178.619 176.600 0.358 0.000 0.995 185 E CA 1.333 58.029 56.400 0.494 0.000 0.836 185 E CB -0.060 29.877 29.700 0.395 0.000 0.763 185 E HN 0.427 nan 8.360 nan 0.000 0.491 186 A N 1.326 124.356 122.820 0.349 0.000 2.251 186 A HA 0.172 4.492 4.320 -0.001 0.000 0.209 186 A C 1.859 179.694 177.584 0.418 0.000 1.187 186 A CA 0.681 52.973 52.037 0.425 0.000 0.823 186 A CB 0.030 19.326 19.000 0.493 0.000 0.846 186 A HN 0.283 nan 8.150 nan 0.000 0.486 187 V N -4.648 115.427 119.914 0.269 0.000 3.337 187 V HA 0.393 4.513 4.120 -0.001 0.000 0.307 187 V C 0.024 176.302 176.094 0.306 0.000 1.505 187 V CA 0.042 62.467 62.300 0.207 0.000 1.072 187 V CB -0.044 31.721 31.823 -0.098 0.000 0.929 187 V HN 0.102 nan 8.190 nan 0.000 0.455 188 S N 2.470 118.349 115.700 0.299 0.000 2.449 188 S HA 0.594 5.064 4.470 -0.001 0.000 0.310 188 S C -1.912 172.812 174.600 0.207 0.000 1.096 188 S CA -0.682 57.700 58.200 0.303 0.000 1.095 188 S CB 2.029 65.438 63.200 0.349 0.000 1.007 188 S HN 0.246 nan 8.310 nan 0.000 0.474 189 P HA -0.041 nan 4.420 nan 0.000 0.218 189 P C -0.153 177.201 177.300 0.089 0.000 1.149 189 P CA 1.275 64.428 63.100 0.089 0.000 0.817 189 P CB 0.020 31.742 31.700 0.037 0.000 0.785 190 D N -4.508 115.951 120.400 0.098 0.000 2.665 190 D HA 0.080 4.719 4.640 -0.001 0.000 0.287 190 D C 0.443 176.804 176.300 0.103 0.000 1.266 190 D CA -0.805 53.242 54.000 0.078 0.000 0.830 190 D CB -0.151 40.679 40.800 0.050 0.000 1.356 190 D HN -0.290 nan 8.370 nan 0.000 0.437 191 L N 0.818 122.076 121.223 0.059 0.000 2.042 191 L HA 0.031 4.371 4.340 -0.001 0.000 0.210 191 L C 2.143 179.094 176.870 0.134 0.000 1.076 191 L CA 2.769 57.647 54.840 0.062 0.000 0.749 191 L CB -1.339 40.717 42.059 -0.005 0.000 0.893 191 L HN 0.689 nan 8.230 nan 0.000 0.432 192 A N -1.917 120.956 122.820 0.088 0.000 1.902 192 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 192 A C 2.538 180.173 177.584 0.085 0.000 1.181 192 A CA 1.942 54.023 52.037 0.074 0.000 0.623 192 A CB -1.042 17.984 19.000 0.043 0.000 0.818 192 A HN 0.520 nan 8.150 nan 0.000 0.443 193 S N -1.573 114.189 115.700 0.104 0.000 2.355 193 S HA -0.153 4.317 4.470 -0.001 0.000 0.222 193 S C 1.751 176.444 174.600 0.155 0.000 1.031 193 S CA 1.478 59.746 58.200 0.113 0.000 0.993 193 S CB -0.539 62.726 63.200 0.109 0.000 0.859 193 S HN 0.584 nan 8.310 nan 0.000 0.453 194 F N 2.277 122.258 119.950 0.051 0.000 2.091 194 F HA -0.207 4.320 4.527 -0.001 0.000 0.299 194 F C 2.469 178.262 175.800 -0.013 0.000 1.103 194 F CA 2.402 60.422 58.000 0.033 0.000 1.228 194 F CB -0.696 38.324 39.000 0.034 0.000 0.984 194 F HN 0.290 nan 8.300 nan 0.000 0.477 195 Q N 0.643 120.553 119.800 0.183 0.000 2.084 195 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 195 Q C 2.311 178.244 176.000 -0.112 0.000 0.978 195 Q CA 1.934 57.771 55.803 0.056 0.000 0.844 195 Q CB -0.296 28.499 28.738 0.096 0.000 0.898 195 Q HN 0.405 nan 8.270 nan 0.000 0.426 196 R N -0.464 119.953 120.500 -0.138 0.000 2.081 196 R HA -0.048 4.292 4.340 -0.001 0.000 0.235 196 R C 2.312 178.207 176.300 -0.674 0.000 1.131 196 R CA 1.105 56.996 56.100 -0.348 0.000 0.960 196 R CB -0.571 29.587 30.300 -0.237 0.000 0.856 196 R HN 0.360 nan 8.270 nan 0.000 0.436 197 A N 1.399 123.981 122.820 -0.398 0.000 1.908 197 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 197 A C 2.092 179.487 177.584 -0.316 0.000 1.181 197 A CA 1.215 53.053 52.037 -0.332 0.000 0.627 197 A CB -0.525 18.318 19.000 -0.261 0.000 0.818 197 A HN 0.224 nan 8.150 nan 0.000 0.445 198 L N 0.249 121.254 121.223 -0.364 0.000 2.012 198 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 198 L C 1.720 178.526 176.870 -0.107 0.000 1.073 198 L CA 2.519 57.202 54.840 -0.262 0.000 0.748 198 L CB -0.714 41.174 42.059 -0.286 0.000 0.891 198 L HN 0.383 nan 8.230 nan 0.000 0.431 199 D N -1.395 118.921 120.400 -0.140 0.000 2.117 199 D HA -0.206 4.433 4.640 -0.001 0.000 0.197 199 D C 1.994 178.311 176.300 0.028 0.000 0.987 199 D CA 1.800 55.765 54.000 -0.058 0.000 0.829 199 D CB -0.340 40.414 40.800 -0.077 0.000 0.961 199 D HN 0.594 nan 8.370 nan 0.000 0.460 200 H N 0.769 119.824 119.070 -0.026 0.000 2.290 200 H HA -0.076 4.480 4.556 -0.001 0.000 0.298 200 H C 2.465 177.775 175.328 -0.031 0.000 1.087 200 H CA 1.192 57.224 56.048 -0.027 0.000 1.291 200 H CB -0.145 29.598 29.762 -0.031 0.000 1.369 200 H HN 0.226 nan 8.280 nan 0.000 0.492 201 I N -0.846 119.772 120.570 0.080 0.000 2.493 201 I HA -0.129 4.041 4.170 -0.001 0.000 0.254 201 I C 1.706 177.850 176.117 0.045 0.000 1.160 201 I CA 1.350 62.668 61.300 0.031 0.000 1.445 201 I CB -0.369 37.620 38.000 -0.019 0.000 1.086 201 I HN 0.037 nan 8.210 nan 0.000 0.433 202 T N 1.346 115.939 114.554 0.064 0.000 2.929 202 T HA -0.141 4.209 4.350 -0.001 0.000 0.271 202 T C 1.949 176.655 174.700 0.009 0.000 1.085 202 T CA 2.050 64.189 62.100 0.066 0.000 1.125 202 T CB -0.618 68.277 68.868 0.046 0.000 0.874 202 T HN 0.732 nan 8.240 nan 0.000 0.494 203 T N 0.813 115.378 114.554 0.019 0.000 2.962 203 T HA 0.050 4.400 4.350 -0.001 0.000 0.270 203 T C 1.790 176.491 174.700 0.002 0.000 1.088 203 T CA 0.668 62.771 62.100 0.005 0.000 1.127 203 T CB -0.594 68.283 68.868 0.015 0.000 0.883 203 T HN 0.369 nan 8.240 nan 0.000 0.493 204 L N -0.347 120.881 121.223 0.010 0.000 2.492 204 L HA 0.373 4.713 4.340 -0.001 0.000 0.223 204 L C 0.726 177.603 176.870 0.012 0.000 1.132 204 L CA -0.162 54.682 54.840 0.007 0.000 0.850 204 L CB -0.268 41.793 42.059 0.002 0.000 0.966 204 L HN 0.254 nan 8.230 nan 0.000 0.454 205 L N 1.389 122.622 121.223 0.016 0.000 2.275 205 L HA 0.312 4.652 4.340 -0.001 0.000 0.288 205 L C 0.595 177.468 176.870 0.005 0.000 1.046 205 L CA -0.488 54.369 54.840 0.027 0.000 0.805 205 L CB 0.955 43.049 42.059 0.059 0.000 1.193 205 L HN 0.176 nan 8.230 nan 0.000 0.426 206 R N 4.965 125.478 120.500 0.022 0.000 2.643 206 R HA 0.374 4.714 4.340 -0.001 0.000 0.270 206 R C -2.396 173.896 176.300 -0.013 0.000 1.061 206 R CA -1.221 54.886 56.100 0.011 0.000 1.107 206 R CB -0.502 29.819 30.300 0.036 0.000 0.999 206 R HN 0.424 nan 8.270 nan 0.000 0.460 207 P HA 0.042 nan 4.420 nan 0.000 0.265 207 P C 0.374 177.649 177.300 -0.042 0.000 1.193 207 P CA 1.128 64.194 63.100 -0.058 0.000 0.765 207 P CB 0.893 32.564 31.700 -0.049 0.000 0.823 208 G N 1.694 110.450 108.800 -0.074 0.000 2.179 208 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.260 208 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.260 208 G C 0.624 175.473 174.900 -0.085 0.000 0.977 208 G CA -0.102 44.955 45.100 -0.073 0.000 0.641 208 G HN 0.887 nan 8.290 nan 0.000 0.533 209 G N -1.083 107.690 108.800 -0.045 0.000 2.580 209 G HA2 0.564 4.523 3.960 -0.001 0.000 0.278 209 G HA3 0.564 4.523 3.960 -0.001 0.000 0.278 209 G C -0.394 174.480 174.900 -0.043 0.000 1.212 209 G CA -0.457 44.671 45.100 0.047 0.000 0.939 209 G HN 0.437 nan 8.290 nan 0.000 0.513 210 H N -0.837 118.363 119.070 0.216 0.000 2.524 210 H HA 0.433 4.989 4.556 -0.001 0.000 0.353 210 H C -1.056 174.388 175.328 0.192 0.000 1.136 210 H CA -0.508 55.701 56.048 0.269 0.000 1.193 210 H CB 2.433 32.392 29.762 0.329 0.000 1.558 210 H HN 0.302 nan 8.280 nan 0.000 0.515 211 L N 3.632 125.019 121.223 0.273 0.000 2.356 211 L HA 0.346 4.685 4.340 -0.001 0.000 0.277 211 L C -1.411 175.455 176.870 -0.007 0.000 0.996 211 L CA -0.468 54.414 54.840 0.069 0.000 0.822 211 L CB 1.048 43.048 42.059 -0.099 0.000 1.256 211 L HN 0.464 nan 8.230 nan 0.000 0.413 212 L N 6.333 127.504 121.223 -0.086 0.000 2.277 212 L HA 0.454 4.794 4.340 -0.001 0.000 0.284 212 L C -0.960 175.788 176.870 -0.203 0.000 1.028 212 L CA -0.627 54.093 54.840 -0.200 0.000 0.835 212 L CB 1.429 43.395 42.059 -0.155 0.000 1.215 212 L HN 0.509 nan 8.230 nan 0.000 0.425 213 L N 5.540 126.593 121.223 -0.283 0.000 2.305 213 L HA 0.589 4.929 4.340 -0.001 0.000 0.284 213 L C -0.484 176.239 176.870 -0.245 0.000 1.013 213 L CA -0.017 54.716 54.840 -0.178 0.000 0.819 213 L CB 1.428 43.460 42.059 -0.045 0.000 1.227 213 L HN 0.366 nan 8.230 nan 0.000 0.417 214 I N 4.481 124.842 120.570 -0.349 0.000 2.441 214 I HA 0.795 4.965 4.170 -0.001 0.000 0.295 214 I C 0.400 175.857 176.117 -1.100 0.000 0.994 214 I CA -0.490 60.436 61.300 -0.623 0.000 1.144 214 I CB 1.824 39.572 38.000 -0.419 0.000 1.314 214 I HN 0.732 nan 8.210 nan 0.000 0.445 215 G N 3.449 111.249 108.800 -1.667 0.000 2.649 215 G HA2 0.697 4.657 3.960 -0.001 0.000 0.290 215 G HA3 0.697 4.657 3.960 -0.001 0.000 0.290 215 G C -1.781 172.886 174.900 -0.388 0.000 1.426 215 G CA -0.621 43.826 45.100 -1.089 0.000 0.794 215 G HN 0.725 nan 8.290 nan 0.000 0.483 216 A N -0.266 122.722 122.820 0.279 0.000 2.309 216 A HA 0.753 5.073 4.320 -0.001 0.000 0.298 216 A C -0.194 177.593 177.584 0.339 0.000 1.165 216 A CA -0.374 51.865 52.037 0.337 0.000 0.821 216 A CB 0.446 19.609 19.000 0.272 0.000 1.102 216 A HN 0.629 nan 8.150 nan 0.000 0.500 217 L N 2.061 123.437 121.223 0.255 0.000 2.295 217 L HA 0.371 4.710 4.340 -0.001 0.000 0.285 217 L C 0.019 176.934 176.870 0.075 0.000 1.035 217 L CA -0.440 54.505 54.840 0.175 0.000 0.806 217 L CB 0.962 43.113 42.059 0.153 0.000 1.214 217 L HN 0.824 nan 8.230 nan 0.000 0.426 218 E N 1.100 121.323 120.200 0.040 0.000 2.389 218 E HA -0.238 4.111 4.350 -0.001 0.000 0.243 218 E C -0.225 176.381 176.600 0.011 0.000 1.154 218 E CA 0.800 57.208 56.400 0.014 0.000 0.723 218 E CB -1.073 28.627 29.700 -0.000 0.000 1.261 218 E HN 0.733 nan 8.360 nan 0.000 0.390 219 E N -0.042 120.176 120.200 0.030 0.000 2.202 219 E HA 0.439 4.789 4.350 -0.001 0.000 0.272 219 E C 0.738 177.368 176.600 0.051 0.000 0.951 219 E CA 0.380 56.782 56.400 0.002 0.000 0.813 219 E CB 0.956 30.664 29.700 0.012 0.000 1.151 219 E HN 0.092 nan 8.360 nan 0.000 0.398 220 S N 3.619 119.346 115.700 0.046 0.000 2.589 220 S HA 0.210 4.680 4.470 -0.001 0.000 0.235 220 S C -0.060 174.716 174.600 0.294 0.000 1.051 220 S CA -0.729 57.575 58.200 0.173 0.000 0.978 220 S CB 0.189 63.520 63.200 0.220 0.000 0.929 220 S HN 0.616 nan 8.310 nan 0.000 0.523 221 W N 0.411 121.776 121.300 0.108 0.000 3.066 221 W HA 0.678 5.338 4.660 -0.000 0.000 0.330 221 W C -2.162 174.468 176.519 0.185 0.000 1.253 221 W CA -1.607 55.789 57.345 0.085 0.000 1.187 221 W CB 0.286 29.750 29.460 0.007 0.000 1.434 221 W HN 0.183 nan 8.180 nan 0.000 0.572 222 Y N -0.320 120.164 120.300 0.307 0.000 2.592 222 Y HA 0.745 5.294 4.550 -0.001 0.000 0.334 222 Y C -1.855 174.241 175.900 0.326 0.000 1.136 222 Y CA -1.803 56.396 58.100 0.166 0.000 1.042 222 Y CB 1.076 39.536 38.460 0.001 0.000 1.325 222 Y HN 0.387 nan 8.280 nan 0.000 0.457 223 L N 3.069 124.507 121.223 0.359 0.000 2.309 223 L HA 0.835 5.174 4.340 -0.001 0.000 0.282 223 L C -0.076 176.887 176.870 0.154 0.000 1.036 223 L CA -1.144 53.796 54.840 0.167 0.000 0.806 223 L CB 1.916 44.085 42.059 0.183 0.000 1.220 223 L HN 0.946 nan 8.230 nan 0.000 0.429 224 A N 2.784 125.596 122.820 -0.012 0.000 3.165 224 A HA 0.681 5.001 4.320 -0.001 0.000 0.331 224 A C 0.564 178.052 177.584 -0.160 0.000 1.034 224 A CA 0.161 52.126 52.037 -0.120 0.000 0.906 224 A CB 0.088 18.785 19.000 -0.504 0.000 1.054 224 A HN 1.013 nan 8.150 nan 0.000 0.484 225 G N 0.776 109.535 108.800 -0.068 0.000 2.669 225 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.250 225 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.250 225 G C 0.828 175.704 174.900 -0.040 0.000 1.247 225 G CA 0.577 45.646 45.100 -0.050 0.000 0.958 225 G HN 0.507 nan 8.290 nan 0.000 0.559 226 E N 1.258 121.434 120.200 -0.040 0.000 2.158 226 E HA 0.471 4.821 4.350 -0.001 0.000 0.191 226 E C 1.792 178.360 176.600 -0.053 0.000 0.982 226 E CA 1.272 57.650 56.400 -0.037 0.000 0.823 226 E CB -0.328 29.358 29.700 -0.024 0.000 0.766 226 E HN 1.115 nan 8.360 nan 0.000 0.468 227 A N 1.181 123.961 122.820 -0.066 0.000 2.451 227 A HA 0.214 4.534 4.320 -0.001 0.000 0.266 227 A C 0.043 177.549 177.584 -0.129 0.000 1.119 227 A CA -0.082 51.900 52.037 -0.092 0.000 0.786 227 A CB 0.080 19.029 19.000 -0.086 0.000 1.061 227 A HN 0.131 nan 8.150 nan 0.000 0.503 228 R N 2.778 123.197 120.500 -0.135 0.000 2.265 228 R HA 0.588 4.928 4.340 -0.001 0.000 0.319 228 R C -1.469 174.705 176.300 -0.210 0.000 1.006 228 R CA -0.421 55.593 56.100 -0.144 0.000 0.880 228 R CB 0.432 30.646 30.300 -0.144 0.000 1.077 228 R HN 0.682 nan 8.270 nan 0.000 0.454 229 L N 2.730 123.757 121.223 -0.328 0.000 2.346 229 L HA 0.419 4.759 4.340 -0.001 0.000 0.274 229 L C -0.063 176.721 176.870 -0.143 0.000 1.007 229 L CA -0.620 53.970 54.840 -0.417 0.000 0.818 229 L CB 2.312 43.834 42.059 -0.894 0.000 1.284 229 L HN 0.601 nan 8.230 nan 0.000 0.424 230 T N 2.103 116.648 114.554 -0.014 0.000 2.806 230 T HA 0.593 4.943 4.350 -0.001 0.000 0.290 230 T C -0.310 174.509 174.700 0.197 0.000 0.966 230 T CA -0.356 61.814 62.100 0.117 0.000 1.060 230 T CB 1.303 70.225 68.868 0.090 0.000 0.927 230 T HN 0.226 nan 8.240 nan 0.000 0.485 231 V N 3.307 123.358 119.914 0.229 0.000 2.680 231 V HA 0.447 4.567 4.120 -0.001 0.000 0.309 231 V C 0.037 176.240 176.094 0.181 0.000 1.052 231 V CA -1.019 61.430 62.300 0.249 0.000 0.908 231 V CB 2.083 34.076 31.823 0.283 0.000 1.001 231 V HN 0.671 nan 8.190 nan 0.000 0.431 232 V N 7.025 127.040 119.914 0.168 0.000 2.470 232 V HA 0.353 4.473 4.120 -0.001 0.000 0.276 232 V C -1.956 174.172 176.094 0.056 0.000 1.040 232 V CA -1.604 60.757 62.300 0.102 0.000 1.008 232 V CB 1.445 33.324 31.823 0.092 0.000 0.990 232 V HN 0.832 nan 8.190 nan 0.000 0.477 233 P HA 0.187 nan 4.420 nan 0.000 0.276 233 P C -0.622 176.649 177.300 -0.049 0.000 1.264 233 P CA 0.280 63.388 63.100 0.013 0.000 0.769 233 P CB 0.952 32.665 31.700 0.022 0.000 0.840 234 V N 1.313 121.177 119.914 -0.083 0.000 2.919 234 V HA 0.835 4.955 4.120 -0.001 0.000 0.316 234 V C 0.113 176.128 176.094 -0.132 0.000 1.077 234 V CA -0.992 61.199 62.300 -0.181 0.000 0.977 234 V CB 1.746 33.330 31.823 -0.398 0.000 1.039 234 V HN 0.599 nan 8.190 nan 0.000 0.441 235 S N 0.398 116.001 115.700 -0.161 0.000 2.704 235 S HA 0.482 4.952 4.470 -0.001 0.000 0.305 235 S C 0.753 175.248 174.600 -0.175 0.000 1.107 235 S CA 0.099 58.228 58.200 -0.118 0.000 0.993 235 S CB 1.758 64.907 63.200 -0.085 0.000 1.110 235 S HN 0.976 nan 8.310 nan 0.000 0.534 236 E N 0.688 120.818 120.200 -0.117 0.000 2.058 236 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 236 E C 1.645 178.160 176.600 -0.143 0.000 0.997 236 E CA 1.661 57.981 56.400 -0.134 0.000 0.801 236 E CB -0.237 29.443 29.700 -0.033 0.000 0.746 236 E HN 0.811 nan 8.360 nan 0.000 0.450 237 E N 0.232 120.375 120.200 -0.096 0.000 2.070 237 E HA -0.239 4.111 4.350 -0.001 0.000 0.197 237 E C 2.121 178.659 176.600 -0.103 0.000 1.004 237 E CA 1.460 57.812 56.400 -0.081 0.000 0.805 237 E CB -0.084 29.582 29.700 -0.056 0.000 0.744 237 E HN 0.371 nan 8.360 nan 0.000 0.451 238 E N 0.236 120.357 120.200 -0.133 0.000 2.077 238 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 238 E C 2.234 178.721 176.600 -0.188 0.000 0.989 238 E CA 1.107 57.415 56.400 -0.153 0.000 0.800 238 E CB 0.025 29.614 29.700 -0.186 0.000 0.746 238 E HN 0.067 nan 8.360 nan 0.000 0.452 239 V N 1.217 120.956 119.914 -0.293 0.000 2.343 239 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 239 V C 2.452 178.444 176.094 -0.170 0.000 1.051 239 V CA 1.942 64.046 62.300 -0.326 0.000 1.036 239 V CB -0.501 30.884 31.823 -0.731 0.000 0.654 239 V HN 0.224 nan 8.190 nan 0.000 0.451 240 R N 0.091 120.500 120.500 -0.153 0.000 2.083 240 R HA -0.215 4.125 4.340 -0.001 0.000 0.237 240 R C 2.312 178.584 176.300 -0.046 0.000 1.137 240 R CA 2.177 58.225 56.100 -0.087 0.000 0.951 240 R CB -0.245 30.015 30.300 -0.067 0.000 0.851 240 R HN 0.636 nan 8.270 nan 0.000 0.434 241 E N -0.092 120.082 120.200 -0.043 0.000 2.077 241 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 241 E C 2.001 178.610 176.600 0.015 0.000 0.989 241 E CA 1.162 57.553 56.400 -0.015 0.000 0.800 241 E CB -0.162 29.525 29.700 -0.022 0.000 0.746 241 E HN 0.480 nan 8.360 nan 0.000 0.452 242 A N 1.346 124.186 122.820 0.034 0.000 1.908 242 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 242 A C 2.221 179.858 177.584 0.089 0.000 1.181 242 A CA 1.242 53.339 52.037 0.099 0.000 0.627 242 A CB -0.722 18.429 19.000 0.251 0.000 0.818 242 A HN 0.130 nan 8.150 nan 0.000 0.445 243 L N -0.710 120.545 121.223 0.053 0.000 2.017 243 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 243 L C 2.568 179.534 176.870 0.161 0.000 1.073 243 L CA 1.264 56.143 54.840 0.065 0.000 0.745 243 L CB -0.672 41.346 42.059 -0.068 0.000 0.894 243 L HN 0.250 nan 8.230 nan 0.000 0.432 244 V N -0.252 119.707 119.914 0.075 0.000 2.287 244 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 244 V C 2.690 178.814 176.094 0.051 0.000 1.053 244 V CA 1.896 64.230 62.300 0.055 0.000 1.027 244 V CB -0.603 31.231 31.823 0.018 0.000 0.646 244 V HN 0.375 nan 8.190 nan 0.000 0.447 245 R N 0.543 121.073 120.500 0.049 0.000 2.103 245 R HA -0.129 4.210 4.340 -0.001 0.000 0.242 245 R C 2.268 178.588 176.300 0.034 0.000 1.142 245 R CA 1.910 58.031 56.100 0.035 0.000 0.960 245 R CB -0.604 29.719 30.300 0.038 0.000 0.858 245 R HN 0.503 nan 8.270 nan 0.000 0.439 246 S N -1.307 114.440 115.700 0.079 0.000 2.603 246 S HA 0.195 4.665 4.470 -0.001 0.000 0.220 246 S C 0.740 175.297 174.600 -0.072 0.000 0.967 246 S CA 0.661 58.894 58.200 0.056 0.000 0.920 246 S CB 0.741 64.052 63.200 0.185 0.000 0.773 246 S HN 0.667 nan 8.310 nan 0.000 0.529 247 G N 0.644 109.408 108.800 -0.060 0.000 2.167 247 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.194 247 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.194 247 G C -0.353 174.383 174.900 -0.274 0.000 1.027 247 G CA -0.548 44.454 45.100 -0.164 0.000 0.717 247 G HN 0.450 nan 8.290 nan 0.000 0.501 248 Y N -0.321 119.945 120.300 -0.057 0.000 2.496 248 Y HA 0.667 5.216 4.550 -0.001 0.000 0.331 248 Y C 0.663 176.512 175.900 -0.085 0.000 1.140 248 Y CA -0.833 57.222 58.100 -0.074 0.000 1.166 248 Y CB 1.439 39.858 38.460 -0.069 0.000 1.249 248 Y HN 0.090 nan 8.280 nan 0.000 0.479 249 K N 1.565 122.002 120.400 0.062 0.000 2.185 249 K HA 0.536 4.856 4.320 -0.001 0.000 0.269 249 K C -1.546 175.014 176.600 -0.066 0.000 0.987 249 K CA -0.565 55.707 56.287 -0.024 0.000 0.865 249 K CB 0.973 33.428 32.500 -0.075 0.000 1.090 249 K HN 0.518 nan 8.250 nan 0.000 0.450 250 V N 6.656 126.522 119.914 -0.079 0.000 2.389 250 V HA 0.144 4.264 4.120 -0.001 0.000 0.264 250 V C 1.262 177.243 176.094 -0.188 0.000 1.049 250 V CA -0.419 61.808 62.300 -0.121 0.000 0.932 250 V CB 0.805 32.583 31.823 -0.075 0.000 1.011 250 V HN 0.797 nan 8.190 nan 0.000 0.475 251 R N 2.443 122.737 120.500 -0.343 0.000 2.127 251 R HA 0.157 4.496 4.340 -0.001 0.000 0.217 251 R C 0.140 176.301 176.300 -0.232 0.000 1.074 251 R CA 0.498 56.307 56.100 -0.486 0.000 0.991 251 R CB 0.136 29.681 30.300 -1.258 0.000 0.895 251 R HN 0.792 nan 8.270 nan 0.000 0.450 252 D N -0.887 119.468 120.400 -0.076 0.000 2.769 252 D HA 0.313 4.953 4.640 -0.001 0.000 0.219 252 D C -2.039 174.338 176.300 0.129 0.000 1.245 252 D CA -0.573 53.498 54.000 0.119 0.000 0.801 252 D CB 1.291 42.301 40.800 0.349 0.000 1.598 252 D HN -0.160 nan 8.370 nan 0.000 0.485 253 L N 3.243 124.564 121.223 0.163 0.000 2.611 253 L HA 0.532 4.871 4.340 -0.001 0.000 0.263 253 L C -1.443 175.587 176.870 0.267 0.000 0.969 253 L CA -0.151 54.800 54.840 0.185 0.000 0.894 253 L CB 1.227 43.338 42.059 0.087 0.000 1.229 253 L HN 0.509 nan 8.230 nan 0.000 0.416 254 R N 2.478 123.229 120.500 0.419 0.000 2.732 254 R HA 0.874 5.214 4.340 -0.001 0.000 0.278 254 R C -0.745 175.915 176.300 0.599 0.000 0.976 254 R CA -0.914 55.475 56.100 0.482 0.000 0.963 254 R CB 2.055 32.667 30.300 0.521 0.000 1.150 254 R HN 0.494 nan 8.270 nan 0.000 0.478 255 T N 1.393 116.232 114.554 0.474 0.000 2.841 255 T HA 0.247 4.597 4.350 -0.001 0.000 0.283 255 T C -1.605 173.140 174.700 0.074 0.000 1.000 255 T CA -0.549 61.725 62.100 0.290 0.000 0.977 255 T CB 0.863 69.823 68.868 0.153 0.000 0.979 255 T HN 0.423 nan 8.240 nan 0.000 0.446 256 Y N 3.959 123.934 120.300 -0.542 0.000 2.331 256 Y HA 0.618 5.167 4.550 -0.001 0.000 0.338 256 Y C -0.652 174.991 175.900 -0.428 0.000 0.976 256 Y CA -1.148 56.434 58.100 -0.863 0.000 1.137 256 Y CB 0.504 37.865 38.460 -1.832 0.000 1.172 256 Y HN 0.556 nan 8.280 nan 0.000 0.478 257 I N 8.046 128.166 120.570 -0.750 0.000 2.337 257 I HA 0.122 4.291 4.170 -0.001 0.000 0.291 257 I C -0.059 175.598 176.117 -0.767 0.000 1.046 257 I CA -0.614 60.358 61.300 -0.546 0.000 1.324 257 I CB 0.975 38.771 38.000 -0.339 0.000 1.409 257 I HN 0.667 nan 8.210 nan 0.000 0.494 258 M N 11.135 130.479 119.600 -0.425 0.000 2.435 258 M HA 0.192 4.672 4.480 -0.001 0.000 0.338 258 M C -2.138 174.005 176.300 -0.261 0.000 1.628 258 M CA -1.427 53.711 55.300 -0.270 0.000 1.215 258 M CB -0.235 32.303 32.600 -0.103 0.000 1.905 258 M HN 0.240 nan 8.290 nan 0.000 0.457 259 P HA 0.130 nan 4.420 nan 0.000 0.271 259 P C -0.319 176.853 177.300 -0.213 0.000 1.218 259 P CA -0.041 62.917 63.100 -0.237 0.000 0.780 259 P CB 0.674 32.211 31.700 -0.273 0.000 0.901 260 A N 2.575 125.324 122.820 -0.118 0.000 1.969 260 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 260 A C 1.863 179.414 177.584 -0.054 0.000 1.169 260 A CA 1.795 53.789 52.037 -0.071 0.000 0.635 260 A CB -1.683 17.304 19.000 -0.022 0.000 0.810 260 A HN 0.818 nan 8.150 nan 0.000 0.445 261 H N -1.837 117.212 119.070 -0.035 0.000 2.563 261 H HA 0.267 4.823 4.556 -0.001 0.000 0.272 261 H C 1.021 176.331 175.328 -0.029 0.000 1.005 261 H CA 0.894 56.925 56.048 -0.028 0.000 1.171 261 H CB -0.241 29.507 29.762 -0.024 0.000 1.351 261 H HN 0.335 nan 8.280 nan 0.000 0.602 262 L N 0.275 121.244 121.223 -0.423 0.000 2.910 262 L HA 0.229 4.569 4.340 -0.001 0.000 0.252 262 L C 0.021 176.790 176.870 -0.169 0.000 1.195 262 L CA -0.201 54.459 54.840 -0.300 0.000 1.003 262 L CB 0.317 42.159 42.059 -0.362 0.000 1.328 262 L HN 0.219 nan 8.230 nan 0.000 0.540 263 Q N 1.571 121.297 119.800 -0.123 0.000 2.441 263 Q HA 0.161 4.501 4.340 -0.001 0.000 0.234 263 Q C 0.438 176.401 176.000 -0.062 0.000 1.078 263 Q CA -0.139 55.607 55.803 -0.095 0.000 0.907 263 Q CB 0.663 29.358 28.738 -0.073 0.000 1.269 263 Q HN 0.343 nan 8.270 nan 0.000 0.502 264 T N -0.624 113.885 114.554 -0.076 0.000 2.689 264 T HA 0.383 4.732 4.350 -0.001 0.000 0.308 264 T C 0.947 175.643 174.700 -0.008 0.000 1.021 264 T CA -0.169 61.905 62.100 -0.044 0.000 0.973 264 T CB 0.839 69.668 68.868 -0.066 0.000 1.113 264 T HN 0.575 nan 8.240 nan 0.000 0.522 265 G N -0.527 108.299 108.800 0.043 0.000 3.523 265 G HA2 0.339 4.298 3.960 -0.001 0.000 0.270 265 G HA3 0.339 4.298 3.960 -0.001 0.000 0.270 265 G C 0.885 175.937 174.900 0.253 0.000 1.134 265 G CA 0.204 45.389 45.100 0.142 0.000 0.825 265 G HN 1.064 nan 8.290 nan 0.000 0.534 266 V N -1.870 118.110 119.914 0.109 0.000 3.578 266 V HA 0.398 4.518 4.120 -0.001 0.000 0.290 266 V C -0.191 175.852 176.094 -0.084 0.000 1.376 266 V CA 0.258 62.647 62.300 0.148 0.000 1.083 266 V CB -0.483 31.369 31.823 0.049 0.000 0.911 266 V HN 0.281 nan 8.190 nan 0.000 0.433 267 D N -1.302 118.778 120.400 -0.534 0.000 2.710 267 D HA 0.255 4.895 4.640 -0.001 0.000 0.276 267 D C -0.879 174.792 176.300 -1.048 0.000 1.267 267 D CA 0.177 53.508 54.000 -1.115 0.000 0.772 267 D CB 0.494 40.992 40.800 -0.504 0.000 1.299 267 D HN 0.074 nan 8.370 nan 0.000 0.421 268 D N 0.215 119.953 120.400 -1.103 0.000 2.643 268 D HA 0.146 4.785 4.640 -0.001 0.000 0.244 268 D C -0.182 175.940 176.300 -0.297 0.000 1.257 268 D CA -0.361 53.325 54.000 -0.524 0.000 0.831 268 D CB -0.120 40.473 40.800 -0.345 0.000 1.043 268 D HN 0.240 nan 8.370 nan 0.000 0.488 269 V N 1.566 121.309 119.914 -0.286 0.000 2.557 269 V HA -0.044 4.075 4.120 -0.001 0.000 0.301 269 V C 1.430 177.458 176.094 -0.109 0.000 1.026 269 V CA 0.313 62.519 62.300 -0.158 0.000 1.137 269 V CB 0.985 32.715 31.823 -0.156 0.000 0.917 269 V HN 0.132 nan 8.190 nan 0.000 0.484 270 K N 3.172 123.534 120.400 -0.064 0.000 2.334 270 K HA 0.327 4.646 4.320 -0.001 0.000 0.195 270 K C 0.675 177.239 176.600 -0.061 0.000 1.045 270 K CA 0.794 57.044 56.287 -0.061 0.000 1.004 270 K CB 0.925 33.399 32.500 -0.043 0.000 0.837 270 K HN 0.862 nan 8.250 nan 0.000 0.510 271 G N -0.255 108.535 108.800 -0.016 0.000 2.495 271 G HA2 0.427 4.387 3.960 -0.001 0.000 0.294 271 G HA3 0.427 4.387 3.960 -0.001 0.000 0.294 271 G C -1.739 173.214 174.900 0.088 0.000 1.397 271 G CA -0.597 44.503 45.100 0.001 0.000 0.790 271 G HN -0.160 nan 8.290 nan 0.000 0.486 272 V N 0.206 120.166 119.914 0.076 0.000 2.876 272 V HA 0.772 4.892 4.120 -0.001 0.000 0.312 272 V C -0.806 175.376 176.094 0.147 0.000 1.085 272 V CA -0.720 61.635 62.300 0.091 0.000 0.945 272 V CB 1.541 33.382 31.823 0.030 0.000 1.017 272 V HN 0.976 nan 8.190 nan 0.000 0.428 273 F N 2.567 122.637 119.950 0.201 0.000 2.522 273 F HA 0.870 5.396 4.527 -0.001 0.000 0.324 273 F C -1.283 174.780 175.800 0.438 0.000 1.077 273 F CA -1.514 56.666 58.000 0.299 0.000 0.944 273 F CB 1.552 40.644 39.000 0.154 0.000 1.175 273 F HN 0.397 nan 8.300 nan 0.000 0.468 274 F N 2.932 123.193 119.950 0.518 0.000 2.507 274 F HA 0.822 5.348 4.527 -0.001 0.000 0.328 274 F C -1.205 174.771 175.800 0.293 0.000 1.136 274 F CA -1.003 57.143 58.000 0.243 0.000 0.930 274 F CB 1.269 40.282 39.000 0.021 0.000 1.166 274 F HN 0.928 nan 8.300 nan 0.000 0.436 275 A N 5.622 128.172 122.820 -0.450 0.000 2.331 275 A HA 0.575 4.894 4.320 -0.001 0.000 0.320 275 A C -2.252 174.969 177.584 -0.605 0.000 1.138 275 A CA -0.467 51.368 52.037 -0.336 0.000 0.790 275 A CB 0.563 19.532 19.000 -0.051 0.000 1.206 275 A HN 0.835 nan 8.150 nan 0.000 0.470 276 W N 3.394 124.371 121.300 -0.539 0.000 2.318 276 W HA 0.677 5.337 4.660 -0.001 0.000 0.315 276 W C -0.629 175.792 176.519 -0.164 0.000 1.033 276 W CA -1.324 55.817 57.345 -0.341 0.000 1.275 276 W CB 0.913 30.284 29.460 -0.148 0.000 1.250 276 W HN 0.926 nan 8.180 nan 0.000 0.421 277 A N 5.413 128.270 122.820 0.061 0.000 2.371 277 A HA 0.631 4.950 4.320 -0.001 0.000 0.311 277 A C -1.287 176.355 177.584 0.096 0.000 1.068 277 A CA -0.739 51.245 52.037 -0.089 0.000 0.744 277 A CB 1.740 20.548 19.000 -0.320 0.000 1.239 277 A HN 0.625 nan 8.150 nan 0.000 0.435 278 Q N 1.799 121.619 119.800 0.032 0.000 2.322 278 Q HA 0.408 4.748 4.340 -0.001 0.000 0.265 278 Q C -0.484 175.535 176.000 0.032 0.000 0.985 278 Q CA -0.612 55.154 55.803 -0.062 0.000 0.849 278 Q CB 1.189 29.742 28.738 -0.309 0.000 1.274 278 Q HN 0.705 nan 8.270 nan 0.000 0.449 279 K N 2.379 122.750 120.400 -0.048 0.000 2.382 279 K HA 0.173 4.492 4.320 -0.001 0.000 0.275 279 K C -0.925 175.559 176.600 -0.193 0.000 1.009 279 K CA -0.324 55.799 56.287 -0.273 0.000 0.970 279 K CB 0.747 33.069 32.500 -0.297 0.000 0.934 279 K HN 0.462 nan 8.250 nan 0.000 0.479 280 V N 3.524 123.318 119.914 -0.199 0.000 2.498 280 V HA 0.292 4.412 4.120 -0.001 0.000 0.279 280 V C 0.879 176.907 176.094 -0.110 0.000 1.048 280 V CA -0.156 62.067 62.300 -0.129 0.000 0.967 280 V CB 1.130 32.887 31.823 -0.109 0.000 0.988 280 V HN 0.979 nan 8.190 nan 0.000 0.473 281 G N 0.000 108.753 108.800 -0.078 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 45.065 45.100 -0.058 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925