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 3kpw_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 0.000 177.306 177.300 0.009 0.000 1.155 14 P CA 0.000 63.106 63.100 0.009 0.000 0.800 14 P CB 0.000 31.705 31.700 0.009 0.000 0.726 15 D N -0.182 120.221 120.400 0.006 0.000 2.274 15 D HA 0.363 5.003 4.640 -0.001 0.000 0.239 15 D C 0.920 177.219 176.300 -0.002 0.000 1.104 15 D CA 0.273 54.276 54.000 0.005 0.000 0.840 15 D CB 1.440 42.243 40.800 0.005 0.000 1.100 15 D HN 0.385 nan 8.370 nan 0.000 0.477 16 S N 3.082 118.781 115.700 -0.002 0.000 2.395 16 S HA -0.051 4.419 4.470 -0.001 0.000 0.225 16 S C 2.037 176.615 174.600 -0.037 0.000 1.027 16 S CA 0.739 58.926 58.200 -0.021 0.000 0.965 16 S CB -0.185 63.012 63.200 -0.006 0.000 0.812 16 S HN 0.433 nan 8.310 nan 0.000 0.482 17 A N 3.191 126.002 122.820 -0.014 0.000 1.917 17 A HA 0.012 4.332 4.320 -0.001 0.000 0.219 17 A C 0.147 177.723 177.584 -0.012 0.000 1.182 17 A CA 1.785 53.817 52.037 -0.008 0.000 0.633 17 A CB -1.870 17.134 19.000 0.007 0.000 0.819 17 A HN 0.575 nan 8.150 nan 0.000 0.448 18 P HA -0.031 nan 4.420 nan 0.000 0.213 18 P C 1.883 179.177 177.300 -0.010 0.000 1.170 18 P CA 1.563 64.661 63.100 -0.003 0.000 0.889 18 P CB -0.494 31.207 31.700 0.001 0.000 0.782 19 G N 0.220 109.006 108.800 -0.023 0.000 2.529 19 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.219 19 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.219 19 G C 1.557 176.427 174.900 -0.050 0.000 1.177 19 G CA 0.904 45.987 45.100 -0.028 0.000 0.773 19 G HN 0.316 nan 8.290 nan 0.000 0.573 20 Q N 0.144 119.875 119.800 -0.116 0.000 2.248 20 Q HA -0.069 4.271 4.340 -0.001 0.000 0.208 20 Q C 2.913 178.904 176.000 -0.014 0.000 0.984 20 Q CA 1.185 56.900 55.803 -0.148 0.000 0.875 20 Q CB -0.239 28.389 28.738 -0.185 0.000 0.910 20 Q HN 0.540 nan 8.270 nan 0.000 0.433 21 A N 0.772 123.595 122.820 0.005 0.000 1.898 21 A HA 0.047 4.367 4.320 -0.001 0.000 0.214 21 A C 2.286 179.900 177.584 0.049 0.000 1.183 21 A CA 1.118 53.179 52.037 0.040 0.000 0.622 21 A CB -0.584 18.436 19.000 0.034 0.000 0.824 21 A HN 0.367 nan 8.150 nan 0.000 0.444 22 A N -0.202 122.638 122.820 0.035 0.000 1.883 22 A HA -0.044 4.276 4.320 -0.001 0.000 0.217 22 A C 2.229 179.848 177.584 0.059 0.000 1.186 22 A CA 1.928 53.989 52.037 0.039 0.000 0.624 22 A CB -1.086 17.931 19.000 0.029 0.000 0.822 22 A HN 0.368 nan 8.150 nan 0.000 0.444 23 V N -0.062 119.895 119.914 0.072 0.000 2.219 23 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 23 V C 3.098 179.289 176.094 0.162 0.000 1.053 23 V CA 2.264 64.644 62.300 0.134 0.000 1.009 23 V CB -1.474 30.436 31.823 0.145 0.000 0.636 23 V HN 0.655 nan 8.190 nan 0.000 0.445 24 A N -0.480 122.388 122.820 0.080 0.000 1.903 24 A HA -0.332 3.987 4.320 -0.001 0.000 0.219 24 A C 2.576 180.283 177.584 0.205 0.000 1.191 24 A CA 2.822 54.932 52.037 0.121 0.000 0.638 24 A CB -1.101 18.017 19.000 0.197 0.000 0.823 24 A HN 0.542 nan 8.150 nan 0.000 0.451 25 S N -0.517 115.267 115.700 0.140 0.000 2.365 25 S HA -0.112 4.357 4.470 -0.001 0.000 0.225 25 S C 2.177 176.835 174.600 0.097 0.000 1.039 25 S CA 1.942 60.209 58.200 0.111 0.000 1.033 25 S CB -0.569 62.673 63.200 0.070 0.000 0.887 25 S HN 0.972 nan 8.310 nan 0.000 0.447 26 A N -0.391 122.465 122.820 0.061 0.000 1.930 26 A HA 0.016 4.335 4.320 -0.001 0.000 0.217 26 A C 1.906 179.467 177.584 -0.038 0.000 1.175 26 A CA 1.404 53.426 52.037 -0.025 0.000 0.627 26 A CB -1.049 17.890 19.000 -0.103 0.000 0.815 26 A HN 0.721 nan 8.150 nan 0.000 0.443 27 Y N -0.000 120.355 120.300 0.092 0.000 2.571 27 Y HA -0.121 4.428 4.550 -0.000 0.000 0.294 27 Y C 2.392 178.413 175.900 0.200 0.000 1.141 27 Y CA 1.050 59.237 58.100 0.145 0.000 1.308 27 Y CB 0.134 38.623 38.460 0.048 0.000 1.002 27 Y HN 0.291 nan 8.280 nan 0.000 0.551 28 Q N -0.056 119.908 119.800 0.273 0.000 2.364 28 Q HA -0.121 4.218 4.340 -0.001 0.000 0.209 28 Q C 1.590 177.694 176.000 0.174 0.000 0.977 28 Q CA 1.161 57.093 55.803 0.216 0.000 0.885 28 Q CB -0.110 28.723 28.738 0.158 0.000 0.941 28 Q HN 0.449 nan 8.270 nan 0.000 0.464 29 R N -1.257 119.331 120.500 0.146 0.000 2.362 29 R HA 0.144 4.483 4.340 -0.001 0.000 0.227 29 R C -0.014 176.356 176.300 0.117 0.000 0.905 29 R CA -0.393 55.764 56.100 0.095 0.000 1.067 29 R CB 0.205 30.521 30.300 0.027 0.000 1.078 29 R HN 0.020 nan 8.270 nan 0.000 0.516 30 F N 2.469 122.446 119.950 0.046 0.000 2.593 30 F HA -0.071 4.456 4.527 -0.001 0.000 0.393 30 F C 0.004 175.864 175.800 0.100 0.000 1.037 30 F CA 0.580 58.627 58.000 0.078 0.000 1.195 30 F CB 0.371 39.508 39.000 0.227 0.000 1.034 30 F HN -0.030 nan 8.300 nan 0.000 0.552 31 E N 8.546 128.563 120.200 -0.305 0.000 2.102 31 E HA 0.165 4.515 4.350 -0.001 0.000 0.263 31 E C -1.857 174.610 176.600 -0.221 0.000 0.894 31 E CA -1.791 54.528 56.400 -0.135 0.000 0.746 31 E CB 1.309 30.958 29.700 -0.085 0.000 1.129 31 E HN 0.446 nan 8.360 nan 0.000 0.416 32 P HA -0.213 nan 4.420 nan 0.000 0.215 32 P C 1.222 178.603 177.300 0.135 0.000 1.157 32 P CA 0.991 64.209 63.100 0.196 0.000 0.874 32 P CB 0.321 32.186 31.700 0.276 0.000 0.790 33 R N -0.510 120.048 120.500 0.097 0.000 2.096 33 R HA -0.024 4.315 4.340 -0.001 0.000 0.235 33 R C 2.208 178.544 176.300 0.059 0.000 1.127 33 R CA 1.712 57.867 56.100 0.092 0.000 0.968 33 R CB -1.708 28.646 30.300 0.090 0.000 0.861 33 R HN 0.183 nan 8.270 nan 0.000 0.440 34 A N -0.128 122.701 122.820 0.016 0.000 1.898 34 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 34 A C 2.105 179.687 177.584 -0.004 0.000 1.181 34 A CA 1.139 53.170 52.037 -0.010 0.000 0.620 34 A CB -0.759 18.212 19.000 -0.049 0.000 0.819 34 A HN 0.386 nan 8.150 nan 0.000 0.442 35 Y N 0.546 120.758 120.300 -0.147 0.000 2.128 35 Y HA -0.196 4.354 4.550 -0.001 0.000 0.284 35 Y C 1.990 177.901 175.900 0.019 0.000 1.154 35 Y CA 1.909 59.968 58.100 -0.070 0.000 1.149 35 Y CB -0.316 38.079 38.460 -0.108 0.000 0.976 35 Y HN 0.224 nan 8.280 nan 0.000 0.505 36 L N 0.032 121.303 121.223 0.080 0.000 1.989 36 L HA -0.281 4.058 4.340 -0.001 0.000 0.211 36 L C 2.760 179.581 176.870 -0.082 0.000 1.071 36 L CA 2.086 56.861 54.840 -0.109 0.000 0.749 36 L CB -0.638 41.225 42.059 -0.328 0.000 0.890 36 L HN 0.200 nan 8.230 nan 0.000 0.431 37 R N 0.306 120.805 120.500 -0.002 0.000 2.083 37 R HA -0.192 4.148 4.340 -0.001 0.000 0.237 37 R C 2.079 178.334 176.300 -0.075 0.000 1.137 37 R CA 2.035 58.145 56.100 0.017 0.000 0.951 37 R CB -0.246 30.071 30.300 0.028 0.000 0.851 37 R HN 0.344 nan 8.270 nan 0.000 0.434 38 N N 0.387 119.005 118.700 -0.137 0.000 2.166 38 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 38 N C 0.773 176.095 175.510 -0.314 0.000 1.019 38 N CA 1.478 54.418 53.050 -0.184 0.000 0.856 38 N CB -0.191 38.203 38.487 -0.154 0.000 0.993 38 N HN 0.445 nan 8.380 nan 0.000 0.426 39 N N -1.400 116.998 118.700 -0.504 0.000 2.257 39 N HA 0.084 4.824 4.740 -0.001 0.000 0.200 39 N C 0.238 175.157 175.510 -0.985 0.000 1.163 39 N CA 0.207 52.750 53.050 -0.844 0.000 0.891 39 N CB 0.509 38.224 38.487 -1.288 0.000 1.067 39 N HN 0.300 nan 8.380 nan 0.000 0.497 40 Y N 0.396 120.586 120.300 -0.184 0.000 2.563 40 Y HA 0.487 5.036 4.550 -0.001 0.000 0.250 40 Y C 0.735 176.725 175.900 0.150 0.000 1.126 40 Y CA -0.530 57.553 58.100 -0.029 0.000 1.231 40 Y CB 0.848 39.167 38.460 -0.234 0.000 1.288 40 Y HN -0.091 nan 8.280 nan 0.000 0.537 41 A N 0.660 123.569 122.820 0.148 0.000 2.269 41 A HA 0.688 5.007 4.320 -0.001 0.000 0.327 41 A C -2.651 174.948 177.584 0.024 0.000 1.112 41 A CA -1.901 50.203 52.037 0.113 0.000 0.865 41 A CB 0.347 19.401 19.000 0.089 0.000 1.227 41 A HN -0.129 nan 8.150 nan 0.000 0.498 42 P HA 0.157 nan 4.420 nan 0.000 0.270 42 P C -1.686 175.601 177.300 -0.023 0.000 1.223 42 P CA -0.734 62.357 63.100 -0.015 0.000 0.785 42 P CB 0.227 31.917 31.700 -0.016 0.000 0.923 43 P HA 0.029 nan 4.420 nan 0.000 0.224 43 P C 1.052 178.334 177.300 -0.029 0.000 1.157 43 P CA 1.174 64.274 63.100 0.001 0.000 0.799 43 P CB 0.302 32.033 31.700 0.050 0.000 0.809 44 R N -0.052 120.398 120.500 -0.083 0.000 2.120 44 R HA 0.003 4.342 4.340 -0.001 0.000 0.234 44 R C 2.377 178.621 176.300 -0.093 0.000 1.123 44 R CA 1.460 57.480 56.100 -0.132 0.000 0.975 44 R CB -1.044 29.113 30.300 -0.238 0.000 0.866 44 R HN 0.229 nan 8.270 nan 0.000 0.446 45 G N 0.902 109.680 108.800 -0.036 0.000 2.920 45 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.208 45 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.208 45 G C -0.206 174.648 174.900 -0.076 0.000 1.159 45 G CA -0.259 44.876 45.100 0.058 0.000 0.784 45 G HN 0.132 nan 8.290 nan 0.000 0.535 46 D N 0.667 121.016 120.400 -0.086 0.000 2.344 46 D HA 0.154 4.794 4.640 -0.001 0.000 0.253 46 D C 1.456 177.646 176.300 -0.183 0.000 1.255 46 D CA -0.281 53.653 54.000 -0.110 0.000 0.894 46 D CB 0.523 41.292 40.800 -0.052 0.000 1.067 46 D HN 0.046 nan 8.370 nan 0.000 0.492 47 L N 2.941 123.993 121.223 -0.285 0.000 2.558 47 L HA 0.034 4.373 4.340 -0.001 0.000 0.225 47 L C 1.993 178.665 176.870 -0.329 0.000 1.128 47 L CA -0.187 54.381 54.840 -0.453 0.000 0.868 47 L CB -0.067 41.578 42.059 -0.691 0.000 1.006 47 L HN 0.508 nan 8.230 nan 0.000 0.454 48 C N -0.247 118.957 119.300 -0.160 0.000 2.466 48 C HA -0.051 4.408 4.460 -0.001 0.000 0.278 48 C C 1.570 176.544 174.990 -0.028 0.000 1.288 48 C CA 0.058 59.036 59.018 -0.065 0.000 1.722 48 C CB -0.849 26.867 27.740 -0.041 0.000 2.017 48 C HN 0.483 nan 8.230 nan 0.000 0.488 49 N N 1.403 120.086 118.700 -0.028 0.000 2.405 49 N HA 0.099 4.838 4.740 -0.001 0.000 0.260 49 N C -1.803 173.726 175.510 0.032 0.000 1.152 49 N CA -1.450 51.608 53.050 0.015 0.000 0.948 49 N CB 1.135 39.644 38.487 0.036 0.000 1.111 49 N HN 0.214 nan 8.380 nan 0.000 0.485 50 P HA 0.016 nan 4.420 nan 0.000 0.230 50 P C 0.242 177.626 177.300 0.140 0.000 1.158 50 P CA 0.774 63.936 63.100 0.103 0.000 0.769 50 P CB 0.374 32.138 31.700 0.107 0.000 0.807 51 N N -0.470 118.313 118.700 0.138 0.000 2.398 51 N HA 0.056 4.795 4.740 -0.001 0.000 0.188 51 N C 1.138 176.802 175.510 0.256 0.000 1.122 51 N CA 0.324 53.489 53.050 0.192 0.000 0.866 51 N CB 0.030 38.602 38.487 0.142 0.000 0.970 51 N HN 0.139 nan 8.380 nan 0.000 0.462 52 G N -0.263 108.638 108.800 0.169 0.000 2.580 52 G HA2 0.236 4.196 3.960 -0.001 0.000 0.278 52 G HA3 0.236 4.196 3.960 -0.001 0.000 0.278 52 G C 1.043 175.921 174.900 -0.035 0.000 1.212 52 G CA -0.496 44.674 45.100 0.116 0.000 0.939 52 G HN 0.027 nan 8.290 nan 0.000 0.513 53 V N 1.063 120.853 119.914 -0.205 0.000 2.407 53 V HA 0.037 4.157 4.120 -0.001 0.000 0.245 53 V C 2.654 178.626 176.094 -0.203 0.000 1.041 53 V CA 2.801 64.763 62.300 -0.564 0.000 1.040 53 V CB -0.792 30.753 31.823 -0.463 0.000 0.671 53 V HN 0.836 nan 8.190 nan 0.000 0.455 54 G N 0.447 109.177 108.800 -0.117 0.000 2.514 54 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 54 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 54 G C -0.234 174.655 174.900 -0.018 0.000 1.198 54 G CA 1.281 46.355 45.100 -0.043 0.000 0.780 54 G HN 0.535 nan 8.290 nan 0.000 0.565 55 P HA -0.065 nan 4.420 nan 0.000 0.219 55 P C 1.208 178.575 177.300 0.111 0.000 1.150 55 P CA 0.790 63.911 63.100 0.035 0.000 0.814 55 P CB -0.059 31.660 31.700 0.031 0.000 0.787 56 W N 1.569 122.801 121.300 -0.113 0.000 2.354 56 W HA -0.152 4.508 4.660 -0.000 0.000 0.315 56 W C 2.018 178.458 176.519 -0.131 0.000 1.206 56 W CA 1.747 59.014 57.345 -0.130 0.000 1.290 56 W CB -0.488 28.797 29.460 -0.292 0.000 1.152 56 W HN -0.208 nan 8.180 nan 0.000 0.489 57 K N -0.034 120.430 120.400 0.106 0.000 2.009 57 K HA -0.221 4.099 4.320 -0.001 0.000 0.210 57 K C 2.008 178.549 176.600 -0.099 0.000 1.049 57 K CA 2.081 58.361 56.287 -0.010 0.000 0.929 57 K CB -0.949 31.686 32.500 0.225 0.000 0.714 57 K HN 0.283 nan 8.250 nan 0.000 0.440 58 L N 0.408 121.655 121.223 0.039 0.000 2.079 58 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 58 L C 2.707 179.540 176.870 -0.062 0.000 1.081 58 L CA 1.179 56.064 54.840 0.075 0.000 0.752 58 L CB -0.367 41.813 42.059 0.203 0.000 0.896 58 L HN 0.180 nan 8.230 nan 0.000 0.433 59 R N -0.743 119.671 120.500 -0.144 0.000 2.075 59 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 59 R C 2.486 178.536 176.300 -0.417 0.000 1.126 59 R CA 1.687 57.654 56.100 -0.221 0.000 0.963 59 R CB -0.360 29.825 30.300 -0.192 0.000 0.858 59 R HN 0.386 nan 8.270 nan 0.000 0.435 60 C N 0.284 119.147 119.300 -0.729 0.000 2.413 60 C HA -0.089 4.370 4.460 -0.001 0.000 0.276 60 C C 2.485 176.924 174.990 -0.918 0.000 1.236 60 C CA 0.622 58.943 59.018 -1.163 0.000 1.735 60 C CB -0.905 25.606 27.740 -2.049 0.000 2.031 60 C HN 0.475 nan 8.230 nan 0.000 0.474 61 L N 0.966 121.860 121.223 -0.549 0.000 2.005 61 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 61 L C 2.937 179.760 176.870 -0.077 0.000 1.072 61 L CA 1.610 56.317 54.840 -0.221 0.000 0.744 61 L CB -0.951 41.129 42.059 0.034 0.000 0.895 61 L HN 0.311 nan 8.230 nan 0.000 0.433 62 A N -0.194 122.604 122.820 -0.037 0.000 1.873 62 A HA -0.298 4.021 4.320 -0.001 0.000 0.218 62 A C 2.215 179.766 177.584 -0.054 0.000 1.193 62 A CA 1.976 54.027 52.037 0.023 0.000 0.629 62 A CB -0.706 18.292 19.000 -0.002 0.000 0.826 62 A HN 0.505 nan 8.150 nan 0.000 0.447 63 Q N -1.157 118.551 119.800 -0.153 0.000 2.135 63 Q HA -0.136 4.204 4.340 -0.001 0.000 0.204 63 Q C 2.162 178.034 176.000 -0.215 0.000 0.981 63 Q CA 1.888 57.600 55.803 -0.152 0.000 0.856 63 Q CB -0.402 28.236 28.738 -0.167 0.000 0.902 63 Q HN 0.693 nan 8.270 nan 0.000 0.425 64 T N 0.229 114.562 114.554 -0.367 0.000 2.812 64 T HA -0.070 4.280 4.350 -0.001 0.000 0.264 64 T C 1.274 175.548 174.700 -0.711 0.000 1.042 64 T CA 0.921 62.634 62.100 -0.645 0.000 1.140 64 T CB -0.236 68.157 68.868 -0.792 0.000 0.870 64 T HN 0.218 nan 8.240 nan 0.000 0.445 65 F N 1.187 120.892 119.950 -0.409 0.000 2.502 65 F HA 0.143 4.669 4.527 -0.001 0.000 0.298 65 F C 2.443 178.015 175.800 -0.380 0.000 1.111 65 F CA 0.304 57.994 58.000 -0.517 0.000 1.445 65 F CB -0.124 38.556 39.000 -0.534 0.000 1.081 65 F HN 0.130 nan 8.300 nan 0.000 0.558 66 A N -0.287 122.498 122.820 -0.058 0.000 2.119 66 A HA -0.098 4.222 4.320 -0.001 0.000 0.216 66 A C 2.129 179.710 177.584 -0.006 0.000 1.152 66 A CA 1.428 53.471 52.037 0.011 0.000 0.708 66 A CB -1.163 17.843 19.000 0.009 0.000 0.805 66 A HN 0.359 nan 8.150 nan 0.000 0.460 67 T N -3.740 110.776 114.554 -0.063 0.000 3.098 67 T HA 0.253 4.603 4.350 -0.001 0.000 0.266 67 T C 1.612 176.325 174.700 0.021 0.000 1.145 67 T CA 1.215 63.315 62.100 0.000 0.000 1.092 67 T CB -0.537 68.358 68.868 0.044 0.000 0.908 67 T HN 1.569 nan 8.240 nan 0.000 0.526 68 G N 1.352 110.153 108.800 0.000 0.000 2.196 68 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.268 68 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.268 68 G C 0.694 175.602 174.900 0.013 0.000 0.975 68 G CA 0.626 45.747 45.100 0.035 0.000 0.648 68 G HN 0.616 nan 8.290 nan 0.000 0.538 69 E N -0.863 119.331 120.200 -0.010 0.000 2.442 69 E HA 0.188 4.537 4.350 -0.001 0.000 0.195 69 E C 0.453 176.979 176.600 -0.122 0.000 1.030 69 E CA 0.425 56.851 56.400 0.043 0.000 0.869 69 E CB 0.482 30.329 29.700 0.246 0.000 0.857 69 E HN 0.358 nan 8.360 nan 0.000 0.505 70 V N 1.224 120.993 119.914 -0.240 0.000 2.275 70 V HA 0.260 4.379 4.120 -0.001 0.000 0.272 70 V C -0.219 175.890 176.094 0.024 0.000 1.028 70 V CA -0.275 61.868 62.300 -0.262 0.000 0.810 70 V CB 1.122 32.708 31.823 -0.395 0.000 1.043 70 V HN -0.051 nan 8.190 nan 0.000 0.453 71 S N 2.537 118.255 115.700 0.030 0.000 2.671 71 S HA 0.993 5.462 4.470 -0.001 0.000 0.277 71 S C -0.128 174.407 174.600 -0.108 0.000 1.165 71 S CA 0.245 58.308 58.200 -0.229 0.000 0.822 71 S CB 2.164 65.272 63.200 -0.152 0.000 1.150 71 S HN 1.254 nan 8.310 nan 0.000 0.479 72 G N 0.947 109.546 108.800 -0.335 0.000 2.350 72 G HA2 0.194 4.154 3.960 -0.001 0.000 0.276 72 G HA3 0.194 4.154 3.960 -0.001 0.000 0.276 72 G C -0.297 174.591 174.900 -0.020 0.000 1.313 72 G CA -0.112 44.980 45.100 -0.013 0.000 0.903 72 G HN 0.642 nan 8.290 nan 0.000 0.490 73 R N -0.727 119.863 120.500 0.150 0.000 2.123 73 R HA 0.305 4.645 4.340 -0.001 0.000 0.209 73 R C 1.123 177.590 176.300 0.279 0.000 1.078 73 R CA 1.676 57.861 56.100 0.141 0.000 1.028 73 R CB 0.051 30.406 30.300 0.090 0.000 0.939 73 R HN 0.809 nan 8.270 nan 0.000 0.463 74 T N -1.416 113.333 114.554 0.325 0.000 2.863 74 T HA 0.553 4.902 4.350 -0.001 0.000 0.285 74 T C -0.788 173.957 174.700 0.075 0.000 1.009 74 T CA -0.829 61.396 62.100 0.209 0.000 0.989 74 T CB 2.020 70.946 68.868 0.097 0.000 1.004 74 T HN 0.088 nan 8.240 nan 0.000 0.455 75 L N 2.910 124.070 121.223 -0.104 0.000 2.431 75 L HA 0.790 5.129 4.340 -0.001 0.000 0.266 75 L C -1.706 175.053 176.870 -0.185 0.000 0.978 75 L CA -1.192 53.434 54.840 -0.357 0.000 0.822 75 L CB 1.655 43.244 42.059 -0.783 0.000 1.310 75 L HN 0.803 nan 8.230 nan 0.000 0.409 76 I N 3.205 123.678 120.570 -0.162 0.000 2.465 76 I HA 0.335 4.505 4.170 -0.001 0.000 0.291 76 I C -1.183 174.860 176.117 -0.124 0.000 1.014 76 I CA -0.504 60.730 61.300 -0.111 0.000 1.093 76 I CB 1.927 39.885 38.000 -0.071 0.000 1.267 76 I HN 0.544 nan 8.210 nan 0.000 0.431 77 D N 7.160 127.487 120.400 -0.121 0.000 2.280 77 D HA 0.359 4.999 4.640 -0.001 0.000 0.236 77 D C -0.723 175.509 176.300 -0.113 0.000 1.082 77 D CA -0.284 53.637 54.000 -0.131 0.000 0.834 77 D CB 1.060 41.764 40.800 -0.159 0.000 1.100 77 D HN 0.150 nan 8.370 nan 0.000 0.486 78 I N 3.659 124.164 120.570 -0.108 0.000 2.297 78 I HA 0.327 4.497 4.170 -0.001 0.000 0.291 78 I C 1.182 177.236 176.117 -0.105 0.000 1.033 78 I CA -0.369 60.873 61.300 -0.098 0.000 1.253 78 I CB 0.524 38.469 38.000 -0.092 0.000 1.396 78 I HN 0.787 nan 8.210 nan 0.000 0.476 79 G N 4.691 113.427 108.800 -0.107 0.000 2.353 79 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.294 79 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.294 79 G C 0.852 175.682 174.900 -0.117 0.000 1.077 79 G CA 0.430 45.457 45.100 -0.122 0.000 1.098 79 G HN 0.635 nan 8.290 nan 0.000 0.511 80 S N -0.221 115.404 115.700 -0.125 0.000 2.399 80 S HA 0.250 4.719 4.470 -0.001 0.000 0.231 80 S C 2.445 176.971 174.600 -0.124 0.000 1.022 80 S CA 1.395 59.507 58.200 -0.146 0.000 0.983 80 S CB -0.391 62.716 63.200 -0.155 0.000 0.803 80 S HN 2.456 nan 8.310 nan 0.000 0.480 81 G N 2.138 110.863 108.800 -0.126 0.000 2.564 81 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.273 81 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.273 81 G C -2.337 172.539 174.900 -0.039 0.000 1.242 81 G CA 0.127 45.153 45.100 -0.123 0.000 0.951 81 G HN 0.350 nan 8.290 nan 0.000 0.564 82 P HA 0.225 nan 4.420 nan 0.000 0.259 82 P C 0.391 177.749 177.300 0.095 0.000 1.530 82 P CA 1.240 64.404 63.100 0.108 0.000 1.022 82 P CB 0.089 31.908 31.700 0.199 0.000 1.514 83 T N -2.856 111.654 114.554 -0.074 0.000 2.912 83 T HA 0.470 4.819 4.350 -0.001 0.000 0.288 83 T C 0.721 174.926 174.700 -0.824 0.000 1.030 83 T CA -0.558 61.307 62.100 -0.391 0.000 1.020 83 T CB 1.990 70.644 68.868 -0.358 0.000 1.056 83 T HN -0.151 nan 8.240 nan 0.000 0.480 84 V N -0.346 118.644 119.914 -1.541 0.000 3.451 84 V HA 0.217 4.336 4.120 -0.001 0.000 0.288 84 V C 1.758 177.189 176.094 -1.105 0.000 1.502 84 V CA 0.376 61.929 62.300 -1.245 0.000 1.026 84 V CB -1.636 29.341 31.823 -1.409 0.000 0.840 84 V HN 0.942 nan 8.190 nan 0.000 0.437 85 Y N 2.880 122.448 120.300 -1.219 0.000 2.241 85 Y HA -0.205 4.345 4.550 -0.001 0.000 0.286 85 Y C 2.327 178.050 175.900 -0.295 0.000 1.166 85 Y CA 1.969 59.695 58.100 -0.623 0.000 1.203 85 Y CB -0.892 37.250 38.460 -0.530 0.000 0.977 85 Y HN 0.460 nan 8.280 nan 0.000 0.529 86 Q N 1.206 120.234 119.800 -1.287 0.000 2.541 86 Q HA -0.045 4.295 4.340 -0.001 0.000 0.215 86 Q C 1.138 176.941 176.000 -0.328 0.000 0.977 86 Q CA 1.290 56.645 55.803 -0.747 0.000 0.934 86 Q CB -0.380 27.865 28.738 -0.821 0.000 0.988 86 Q HN 0.743 nan 8.270 nan 0.000 0.521 87 L N -0.166 120.857 121.223 -0.334 0.000 2.858 87 L HA 0.201 4.541 4.340 -0.001 0.000 0.251 87 L C 1.853 178.637 176.870 -0.143 0.000 1.149 87 L CA -0.172 54.541 54.840 -0.211 0.000 0.955 87 L CB 0.137 42.053 42.059 -0.239 0.000 1.289 87 L HN 0.046 nan 8.230 nan 0.000 0.542 88 L N -0.457 120.704 121.223 -0.103 0.000 2.017 88 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 88 L C 2.472 179.334 176.870 -0.015 0.000 1.073 88 L CA 1.452 56.280 54.840 -0.020 0.000 0.745 88 L CB -0.326 41.767 42.059 0.058 0.000 0.894 88 L HN 0.215 nan 8.230 nan 0.000 0.432 89 S N -0.522 115.170 115.700 -0.014 0.000 2.436 89 S HA 0.009 4.479 4.470 -0.001 0.000 0.228 89 S C 2.109 176.482 174.600 -0.377 0.000 1.014 89 S CA 0.781 58.954 58.200 -0.045 0.000 0.950 89 S CB -0.054 63.221 63.200 0.125 0.000 0.784 89 S HN 0.452 nan 8.310 nan 0.000 0.504 90 A N 1.113 123.598 122.820 -0.558 0.000 1.969 90 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 90 A C 2.413 179.811 177.584 -0.310 0.000 1.169 90 A CA 1.494 52.940 52.037 -0.986 0.000 0.635 90 A CB -1.231 17.516 19.000 -0.421 0.000 0.810 90 A HN 0.792 nan 8.150 nan 0.000 0.445 91 C N -0.317 118.891 119.300 -0.153 0.000 2.456 91 C HA 0.073 4.533 4.460 -0.001 0.000 0.279 91 C C 2.597 177.550 174.990 -0.060 0.000 1.427 91 C CA 0.687 59.679 59.018 -0.044 0.000 1.778 91 C CB -1.607 26.119 27.740 -0.023 0.000 1.842 91 C HN 0.607 nan 8.230 nan 0.000 0.531 92 S N -0.470 115.150 115.700 -0.133 0.000 2.561 92 S HA -0.025 4.444 4.470 -0.001 0.000 0.225 92 S C 1.310 175.622 174.600 -0.479 0.000 0.977 92 S CA 0.759 58.788 58.200 -0.286 0.000 0.926 92 S CB -0.847 62.140 63.200 -0.355 0.000 0.769 92 S HN 0.876 nan 8.310 nan 0.000 0.533 93 H N -0.642 118.291 119.070 -0.228 0.000 2.827 93 H HA 0.387 4.943 4.556 -0.001 0.000 0.269 93 H C -0.897 173.996 175.328 -0.725 0.000 1.031 93 H CA -0.076 55.724 56.048 -0.413 0.000 1.202 93 H CB 0.423 29.929 29.762 -0.427 0.000 1.511 93 H HN 0.393 nan 8.280 nan 0.000 0.517 94 F N 1.627 121.563 119.950 -0.024 0.000 2.539 94 F HA 0.178 4.705 4.527 0.000 0.000 0.318 94 F C 1.202 176.985 175.800 -0.028 0.000 1.135 94 F CA -0.914 57.079 58.000 -0.011 0.000 0.915 94 F CB 1.756 40.754 39.000 -0.004 0.000 1.176 94 F HN -0.048 nan 8.300 nan 0.000 0.440 95 E N 0.152 120.413 120.200 0.101 0.000 2.216 95 E HA -0.072 4.278 4.350 -0.001 0.000 0.192 95 E C -0.294 176.348 176.600 0.071 0.000 0.988 95 E CA 0.655 57.088 56.400 0.055 0.000 0.834 95 E CB 0.581 30.293 29.700 0.021 0.000 0.772 95 E HN 0.420 nan 8.360 nan 0.000 0.479 96 D N 0.983 121.447 120.400 0.106 0.000 2.471 96 D HA 0.333 4.972 4.640 -0.001 0.000 0.245 96 D C -1.085 175.254 176.300 0.065 0.000 1.116 96 D CA -0.525 53.519 54.000 0.073 0.000 0.853 96 D CB 0.871 41.708 40.800 0.061 0.000 1.123 96 D HN 0.004 nan 8.370 nan 0.000 0.540 97 I N 2.546 123.135 120.570 0.032 0.000 2.406 97 I HA 0.180 4.350 4.170 -0.001 0.000 0.290 97 I C 0.238 176.342 176.117 -0.021 0.000 0.999 97 I CA -0.550 60.744 61.300 -0.010 0.000 1.124 97 I CB 2.167 40.156 38.000 -0.018 0.000 1.289 97 I HN 0.102 nan 8.210 nan 0.000 0.441 98 T N 7.332 121.861 114.554 -0.041 0.000 2.767 98 T HA 0.516 4.865 4.350 -0.001 0.000 0.288 98 T C 0.055 174.719 174.700 -0.061 0.000 0.963 98 T CA -0.400 61.676 62.100 -0.040 0.000 1.019 98 T CB 0.809 69.654 68.868 -0.038 0.000 0.923 98 T HN 0.379 nan 8.240 nan 0.000 0.468 99 M N 2.643 122.211 119.600 -0.054 0.000 2.573 99 M HA 0.603 5.082 4.480 -0.001 0.000 0.309 99 M C 0.271 176.534 176.300 -0.063 0.000 1.202 99 M CA -0.722 54.535 55.300 -0.072 0.000 0.975 99 M CB 1.941 34.500 32.600 -0.069 0.000 1.600 99 M HN 0.756 nan 8.290 nan 0.000 0.479 100 T N -1.727 112.783 114.554 -0.075 0.000 2.942 100 T HA 0.654 5.004 4.350 -0.001 0.000 0.327 100 T C -1.705 172.949 174.700 -0.076 0.000 1.360 100 T CA -0.908 61.152 62.100 -0.067 0.000 1.055 100 T CB 2.336 71.165 68.868 -0.065 0.000 1.261 100 T HN 0.703 nan 8.240 nan 0.000 0.485 101 D N -0.212 120.148 120.400 -0.067 0.000 2.623 101 D HA 0.447 5.087 4.640 -0.001 0.000 0.241 101 D C 0.073 176.348 176.300 -0.041 0.000 1.241 101 D CA -0.720 53.238 54.000 -0.070 0.000 0.788 101 D CB 1.570 42.314 40.800 -0.093 0.000 1.413 101 D HN 0.408 nan 8.370 nan 0.000 0.429 102 F N 1.479 121.311 119.950 -0.197 0.000 2.134 102 F HA 0.199 4.725 4.527 -0.001 0.000 0.299 102 F C 0.249 175.972 175.800 -0.128 0.000 1.097 102 F CA 1.151 59.046 58.000 -0.175 0.000 1.264 102 F CB 0.166 39.011 39.000 -0.258 0.000 1.001 102 F HN 0.265 nan 8.300 nan 0.000 0.479 103 L N 0.960 122.154 121.223 -0.048 0.000 2.275 103 L HA 0.145 4.484 4.340 -0.001 0.000 0.288 103 L C 1.448 178.285 176.870 -0.056 0.000 1.046 103 L CA -0.218 54.590 54.840 -0.054 0.000 0.805 103 L CB 1.386 43.465 42.059 0.032 0.000 1.193 103 L HN 0.104 nan 8.230 nan 0.000 0.426 104 E N 2.212 122.374 120.200 -0.064 0.000 2.097 104 E HA -0.214 4.136 4.350 -0.001 0.000 0.196 104 E C 1.752 178.365 176.600 0.021 0.000 1.000 104 E CA 1.878 58.260 56.400 -0.030 0.000 0.804 104 E CB 0.252 29.934 29.700 -0.030 0.000 0.740 104 E HN 0.678 nan 8.360 nan 0.000 0.454 105 V N -1.091 118.857 119.914 0.057 0.000 2.490 105 V HA -0.232 3.887 4.120 -0.001 0.000 0.250 105 V C 1.679 177.842 176.094 0.114 0.000 1.061 105 V CA 2.174 64.532 62.300 0.097 0.000 1.064 105 V CB -0.942 30.963 31.823 0.137 0.000 0.670 105 V HN 0.200 nan 8.190 nan 0.000 0.461 106 N N 0.527 119.286 118.700 0.097 0.000 2.106 106 N HA -0.094 4.645 4.740 -0.001 0.000 0.188 106 N C 2.099 177.645 175.510 0.060 0.000 1.029 106 N CA 1.521 54.621 53.050 0.084 0.000 0.848 106 N CB -0.241 38.248 38.487 0.003 0.000 1.007 106 N HN 0.458 nan 8.380 nan 0.000 0.423 107 R N 0.944 121.461 120.500 0.028 0.000 2.105 107 R HA -0.122 4.218 4.340 -0.001 0.000 0.239 107 R C 2.097 178.431 176.300 0.056 0.000 1.135 107 R CA 1.125 57.240 56.100 0.025 0.000 0.967 107 R CB -0.222 30.077 30.300 -0.002 0.000 0.861 107 R HN 0.444 nan 8.270 nan 0.000 0.442 108 Q N 0.136 119.975 119.800 0.065 0.000 2.124 108 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 108 Q C 1.923 177.993 176.000 0.117 0.000 0.977 108 Q CA 1.232 57.084 55.803 0.082 0.000 0.850 108 Q CB 0.005 28.789 28.738 0.076 0.000 0.901 108 Q HN 0.195 nan 8.270 nan 0.000 0.429 109 E N 0.983 121.262 120.200 0.132 0.000 2.051 109 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 109 E C 1.855 178.584 176.600 0.216 0.000 0.991 109 E CA 1.053 57.559 56.400 0.176 0.000 0.799 109 E CB -0.233 29.573 29.700 0.178 0.000 0.748 109 E HN 0.282 nan 8.360 nan 0.000 0.449 110 L N -0.639 120.687 121.223 0.172 0.000 2.083 110 L HA -0.089 4.251 4.340 -0.001 0.000 0.209 110 L C 2.465 179.473 176.870 0.230 0.000 1.083 110 L CA 1.125 56.084 54.840 0.198 0.000 0.752 110 L CB -0.975 41.145 42.059 0.101 0.000 0.899 110 L HN 0.294 nan 8.230 nan 0.000 0.433 111 G N 0.441 109.336 108.800 0.158 0.000 2.513 111 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.219 111 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.219 111 G C 1.711 176.705 174.900 0.157 0.000 1.160 111 G CA 0.730 45.909 45.100 0.132 0.000 0.767 111 G HN 0.285 nan 8.290 nan 0.000 0.571 112 R N -1.074 119.539 120.500 0.188 0.000 2.092 112 R HA -0.087 4.252 4.340 -0.001 0.000 0.231 112 R C 2.285 178.727 176.300 0.237 0.000 1.119 112 R CA 1.246 57.457 56.100 0.185 0.000 0.970 112 R CB -0.586 29.831 30.300 0.194 0.000 0.864 112 R HN 0.585 nan 8.270 nan 0.000 0.440 113 W N 1.758 123.146 121.300 0.147 0.000 2.409 113 W HA -0.005 4.655 4.660 -0.001 0.000 0.299 113 W C 1.858 178.454 176.519 0.128 0.000 1.203 113 W CA 0.874 58.326 57.345 0.178 0.000 1.298 113 W CB -0.247 29.371 29.460 0.262 0.000 1.127 113 W HN -0.089 nan 8.180 nan 0.000 0.528 114 L N 0.193 121.566 121.223 0.250 0.000 2.079 114 L HA -0.257 4.083 4.340 -0.001 0.000 0.210 114 L C 2.276 179.107 176.870 -0.065 0.000 1.081 114 L CA 1.477 56.358 54.840 0.069 0.000 0.752 114 L CB -0.809 41.329 42.059 0.132 0.000 0.896 114 L HN 0.046 nan 8.230 nan 0.000 0.433 115 Q N -0.270 119.519 119.800 -0.019 0.000 2.444 115 Q HA -0.125 4.215 4.340 -0.001 0.000 0.206 115 Q C 0.255 176.206 176.000 -0.081 0.000 0.948 115 Q CA 0.170 55.953 55.803 -0.034 0.000 0.946 115 Q CB 0.242 28.986 28.738 0.009 0.000 1.027 115 Q HN 0.307 nan 8.270 nan 0.000 0.513 116 E N 1.087 121.188 120.200 -0.164 0.000 2.476 116 E HA -0.218 4.132 4.350 -0.001 0.000 0.251 116 E C -1.211 175.344 176.600 -0.075 0.000 1.130 116 E CA 0.133 56.411 56.400 -0.202 0.000 0.736 116 E CB -0.740 28.844 29.700 -0.193 0.000 1.298 116 E HN 0.405 nan 8.360 nan 0.000 0.400 117 E N -0.432 119.758 120.200 -0.016 0.000 2.383 117 E HA 0.065 4.415 4.350 -0.001 0.000 0.264 117 E C -1.564 175.061 176.600 0.042 0.000 1.050 117 E CA -1.176 55.237 56.400 0.022 0.000 0.896 117 E CB 0.591 30.320 29.700 0.048 0.000 0.982 117 E HN 0.115 nan 8.360 nan 0.000 0.424 118 P HA -0.103 nan 4.420 nan 0.000 0.218 118 P C 1.238 178.570 177.300 0.053 0.000 1.149 118 P CA 0.911 64.036 63.100 0.041 0.000 0.817 118 P CB 0.132 31.849 31.700 0.029 0.000 0.785 119 G N -0.163 108.674 108.800 0.062 0.000 2.527 119 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.219 119 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.219 119 G C 0.715 175.682 174.900 0.112 0.000 1.117 119 G CA 0.457 45.602 45.100 0.074 0.000 0.759 119 G HN 0.477 nan 8.290 nan 0.000 0.556 120 A N -0.286 122.621 122.820 0.146 0.000 2.386 120 A HA 0.520 4.839 4.320 -0.001 0.000 0.248 120 A C -0.193 177.531 177.584 0.234 0.000 1.082 120 A CA -0.729 51.459 52.037 0.252 0.000 0.789 120 A CB 0.245 19.455 19.000 0.351 0.000 1.025 120 A HN 0.248 nan 8.150 nan 0.000 0.490 121 F N 1.449 121.472 119.950 0.122 0.000 2.563 121 F HA 0.163 4.689 4.527 -0.001 0.000 0.363 121 F C 0.746 176.487 175.800 -0.099 0.000 1.123 121 F CA 0.357 58.299 58.000 -0.097 0.000 1.307 121 F CB 0.390 39.212 39.000 -0.297 0.000 1.115 121 F HN 0.655 nan 8.300 nan 0.000 0.592 122 N N 5.390 123.603 118.700 -0.811 0.000 2.420 122 N HA 0.087 4.827 4.740 -0.001 0.000 0.249 122 N C -0.587 174.629 175.510 -0.491 0.000 1.033 122 N CA -0.333 52.453 53.050 -0.439 0.000 0.944 122 N CB 0.150 38.400 38.487 -0.395 0.000 1.113 122 N HN 0.665 nan 8.380 nan 0.000 0.502 123 W N 1.839 123.236 121.300 0.163 0.000 3.278 123 W HA 0.112 4.772 4.660 -0.000 0.000 0.308 123 W C 2.068 178.676 176.519 0.149 0.000 1.253 123 W CA -0.201 57.255 57.345 0.186 0.000 1.759 123 W CB 0.154 29.632 29.460 0.030 0.000 1.093 123 W HN 0.666 nan 8.180 nan 0.000 0.648 124 S N 0.314 116.072 115.700 0.098 0.000 2.383 124 S HA -0.256 4.214 4.470 -0.001 0.000 0.229 124 S C 1.848 176.246 174.600 -0.337 0.000 1.030 124 S CA 1.186 59.170 58.200 -0.360 0.000 1.002 124 S CB -0.400 62.161 63.200 -1.065 0.000 0.829 124 S HN 0.112 nan 8.310 nan 0.000 0.467 125 M N 0.221 119.736 119.600 -0.141 0.000 2.108 125 M HA -0.060 4.420 4.480 -0.001 0.000 0.261 125 M C 2.059 178.355 176.300 -0.008 0.000 1.066 125 M CA 1.507 56.740 55.300 -0.111 0.000 1.107 125 M CB -1.601 30.919 32.600 -0.134 0.000 1.356 125 M HN 0.361 nan 8.290 nan 0.000 0.406 126 Y N 0.971 121.351 120.300 0.134 0.000 2.200 126 Y HA -0.113 4.436 4.550 -0.001 0.000 0.290 126 Y C 2.878 178.898 175.900 0.199 0.000 1.137 126 Y CA 1.605 59.836 58.100 0.219 0.000 1.163 126 Y CB -0.921 37.754 38.460 0.358 0.000 0.988 126 Y HN 0.254 nan 8.280 nan 0.000 0.518 127 S N -0.133 115.775 115.700 0.347 0.000 2.359 127 S HA -0.323 4.147 4.470 -0.001 0.000 0.224 127 S C 1.999 176.751 174.600 0.253 0.000 1.035 127 S CA 1.740 60.121 58.200 0.301 0.000 1.018 127 S CB -0.506 62.929 63.200 0.392 0.000 0.876 127 S HN 0.486 nan 8.310 nan 0.000 0.448 128 Q N 1.124 121.006 119.800 0.136 0.000 2.079 128 Q HA -0.174 4.166 4.340 -0.001 0.000 0.200 128 Q C 1.855 177.939 176.000 0.140 0.000 0.974 128 Q CA 1.967 57.859 55.803 0.148 0.000 0.840 128 Q CB -0.603 28.135 28.738 0.001 0.000 0.898 128 Q HN 0.708 nan 8.270 nan 0.000 0.430 129 H N -0.504 118.587 119.070 0.036 0.000 2.387 129 H HA 0.048 4.604 4.556 -0.000 0.000 0.299 129 H C 1.696 177.058 175.328 0.056 0.000 1.090 129 H CA 1.892 57.952 56.048 0.019 0.000 1.332 129 H CB -0.226 29.507 29.762 -0.048 0.000 1.386 129 H HN 0.411 nan 8.280 nan 0.000 0.516 130 A N -0.399 122.502 122.820 0.136 0.000 1.877 130 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 130 A C 2.719 180.329 177.584 0.043 0.000 1.186 130 A CA 1.417 53.507 52.037 0.088 0.000 0.620 130 A CB -1.223 17.862 19.000 0.142 0.000 0.822 130 A HN 0.633 nan 8.150 nan 0.000 0.443 131 C N -1.294 118.056 119.300 0.084 0.000 2.401 131 C HA -0.131 4.329 4.460 -0.001 0.000 0.276 131 C C 2.545 177.545 174.990 0.016 0.000 1.233 131 C CA 1.266 60.328 59.018 0.073 0.000 1.753 131 C CB -1.522 26.299 27.740 0.135 0.000 2.029 131 C HN 0.681 nan 8.230 nan 0.000 0.478 132 L N 1.767 122.972 121.223 -0.030 0.000 2.012 132 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 132 L C 2.215 179.012 176.870 -0.122 0.000 1.073 132 L CA 2.144 56.928 54.840 -0.093 0.000 0.748 132 L CB -0.601 41.351 42.059 -0.178 0.000 0.891 132 L HN 0.546 nan 8.230 nan 0.000 0.431 133 I N -4.499 115.969 120.570 -0.169 0.000 3.226 133 I HA -0.017 4.153 4.170 -0.001 0.000 0.277 133 I C 1.744 177.829 176.117 -0.053 0.000 1.243 133 I CA 0.670 61.894 61.300 -0.127 0.000 1.459 133 I CB -0.529 37.378 38.000 -0.154 0.000 1.093 133 I HN 0.256 nan 8.210 nan 0.000 0.453 134 E N 2.029 122.213 120.200 -0.026 0.000 2.208 134 E HA 0.029 4.378 4.350 -0.001 0.000 0.193 134 E C 1.473 178.075 176.600 0.004 0.000 0.988 134 E CA 0.721 57.125 56.400 0.006 0.000 0.828 134 E CB -0.111 29.607 29.700 0.029 0.000 0.763 134 E HN 0.755 nan 8.360 nan 0.000 0.478 135 G N 1.709 110.506 108.800 -0.005 0.000 2.176 135 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.252 135 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.252 135 G C 0.603 175.505 174.900 0.003 0.000 1.024 135 G CA 0.447 45.544 45.100 -0.003 0.000 0.755 135 G HN 0.058 nan 8.290 nan 0.000 0.507 136 K N -0.031 120.373 120.400 0.006 0.000 2.373 136 K HA 0.374 4.694 4.320 -0.001 0.000 0.202 136 K C 1.700 178.303 176.600 0.004 0.000 1.025 136 K CA 0.234 56.523 56.287 0.003 0.000 1.115 136 K CB 0.380 32.879 32.500 -0.001 0.000 0.858 136 K HN 1.384 nan 8.250 nan 0.000 0.525 137 G N 2.461 111.266 108.800 0.010 0.000 2.258 137 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.274 137 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.274 137 G C -0.020 174.890 174.900 0.017 0.000 1.021 137 G CA 0.740 45.848 45.100 0.014 0.000 0.798 137 G HN 0.479 nan 8.290 nan 0.000 0.507 138 E N -0.042 120.171 120.200 0.022 0.000 2.360 138 E HA 0.367 4.717 4.350 -0.001 0.000 0.269 138 E C 1.481 178.109 176.600 0.046 0.000 1.022 138 E CA -0.309 56.105 56.400 0.024 0.000 0.887 138 E CB 0.281 29.997 29.700 0.026 0.000 0.990 138 E HN 0.667 nan 8.360 nan 0.000 0.426 139 C N 5.163 124.473 119.300 0.017 0.000 2.595 139 C HA 0.296 4.755 4.460 -0.001 0.000 0.384 139 C C 1.820 176.847 174.990 0.061 0.000 1.289 139 C CA -0.676 58.348 59.018 0.009 0.000 2.372 139 C CB -0.324 27.354 27.740 -0.104 0.000 2.593 139 C HN 1.070 nan 8.230 nan 0.000 0.639 140 W N 1.038 122.374 121.300 0.060 0.000 2.436 140 W HA -0.006 4.654 4.660 -0.000 0.000 0.284 140 W C 1.480 178.056 176.519 0.096 0.000 1.225 140 W CA 1.064 58.463 57.345 0.091 0.000 1.271 140 W CB -1.102 28.428 29.460 0.116 0.000 1.114 140 W HN 0.749 nan 8.180 nan 0.000 0.559 141 Q N 1.295 120.818 119.800 -0.461 0.000 2.170 141 Q HA -0.155 4.184 4.340 -0.001 0.000 0.203 141 Q C 1.661 177.588 176.000 -0.121 0.000 0.976 141 Q CA 2.267 57.813 55.803 -0.429 0.000 0.858 141 Q CB -0.420 27.908 28.738 -0.685 0.000 0.907 141 Q HN 0.180 nan 8.270 nan 0.000 0.433 142 D N -0.181 120.167 120.400 -0.086 0.000 2.137 142 D HA -0.109 4.531 4.640 -0.001 0.000 0.202 142 D C 1.631 177.950 176.300 0.032 0.000 0.970 142 D CA 0.827 54.806 54.000 -0.034 0.000 0.837 142 D CB -0.079 40.697 40.800 -0.040 0.000 0.981 142 D HN -0.014 nan 8.370 nan 0.000 0.475 143 K N 1.578 122.031 120.400 0.089 0.000 2.009 143 K HA -0.155 4.165 4.320 -0.001 0.000 0.210 143 K C 1.734 178.442 176.600 0.181 0.000 1.049 143 K CA 1.437 57.804 56.287 0.132 0.000 0.929 143 K CB -0.282 32.329 32.500 0.186 0.000 0.714 143 K HN 0.153 nan 8.250 nan 0.000 0.440 144 E N -0.378 119.979 120.200 0.263 0.000 2.150 144 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 144 E C 2.232 178.928 176.600 0.161 0.000 0.985 144 E CA 0.884 57.488 56.400 0.341 0.000 0.814 144 E CB -0.117 29.853 29.700 0.449 0.000 0.752 144 E HN 0.289 nan 8.360 nan 0.000 0.466 145 R N 1.165 121.705 120.500 0.067 0.000 2.115 145 R HA -0.145 4.194 4.340 -0.001 0.000 0.226 145 R C 2.336 178.646 176.300 0.017 0.000 1.100 145 R CA 1.321 57.420 56.100 -0.002 0.000 0.980 145 R CB 0.025 30.306 30.300 -0.032 0.000 0.875 145 R HN 0.126 nan 8.270 nan 0.000 0.445 146 Q N 0.214 120.037 119.800 0.038 0.000 2.123 146 Q HA -0.145 4.194 4.340 -0.001 0.000 0.199 146 Q C 1.969 178.002 176.000 0.055 0.000 0.966 146 Q CA 1.055 56.875 55.803 0.029 0.000 0.845 146 Q CB 0.005 28.752 28.738 0.014 0.000 0.907 146 Q HN 0.305 nan 8.270 nan 0.000 0.439 147 L N 0.976 122.264 121.223 0.109 0.000 2.027 147 L HA -0.094 4.246 4.340 -0.001 0.000 0.206 147 L C 2.141 179.108 176.870 0.162 0.000 1.074 147 L CA 1.747 56.673 54.840 0.143 0.000 0.745 147 L CB -0.480 41.716 42.059 0.228 0.000 0.898 147 L HN 0.120 nan 8.230 nan 0.000 0.433 148 R N -0.526 120.072 120.500 0.162 0.000 2.127 148 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 148 R C 2.155 178.482 176.300 0.045 0.000 1.134 148 R CA 1.274 57.425 56.100 0.085 0.000 0.975 148 R CB -0.577 29.681 30.300 -0.070 0.000 0.865 148 R HN 0.535 nan 8.270 nan 0.000 0.447 149 A N 0.811 123.649 122.820 0.030 0.000 1.930 149 A HA -0.076 4.244 4.320 -0.001 0.000 0.215 149 A C 1.959 179.558 177.584 0.024 0.000 1.176 149 A CA 0.849 52.895 52.037 0.015 0.000 0.632 149 A CB -0.110 18.892 19.000 0.004 0.000 0.819 149 A HN 0.176 nan 8.150 nan 0.000 0.445 150 R N -0.748 119.772 120.500 0.034 0.000 2.240 150 R HA 0.112 4.452 4.340 -0.001 0.000 0.203 150 R C -0.215 176.105 176.300 0.035 0.000 1.011 150 R CA 0.097 56.217 56.100 0.033 0.000 1.007 150 R CB 0.028 30.348 30.300 0.035 0.000 0.911 150 R HN 0.263 nan 8.270 nan 0.000 0.468 151 V N 3.182 123.122 119.914 0.043 0.000 2.390 151 V HA -0.014 4.106 4.120 -0.001 0.000 0.260 151 V C 0.774 176.885 176.094 0.028 0.000 1.043 151 V CA 0.547 62.869 62.300 0.036 0.000 1.047 151 V CB 0.875 32.735 31.823 0.061 0.000 1.066 151 V HN 0.132 nan 8.190 nan 0.000 0.481 152 K N 4.939 125.350 120.400 0.018 0.000 2.400 152 K HA 0.149 4.468 4.320 -0.001 0.000 0.194 152 K C 0.680 177.286 176.600 0.010 0.000 1.033 152 K CA 0.422 56.718 56.287 0.015 0.000 1.021 152 K CB 0.090 32.598 32.500 0.014 0.000 0.808 152 K HN 0.825 nan 8.250 nan 0.000 0.505 153 R N -1.940 118.564 120.500 0.007 0.000 2.739 153 R HA 0.372 4.711 4.340 -0.001 0.000 0.266 153 R C -1.570 174.729 176.300 -0.003 0.000 1.044 153 R CA -0.732 55.370 56.100 0.003 0.000 0.885 153 R CB 0.805 31.103 30.300 -0.003 0.000 1.260 153 R HN -0.230 nan 8.270 nan 0.000 0.477 154 V N 3.189 123.102 119.914 -0.002 0.000 2.407 154 V HA 0.463 4.583 4.120 -0.001 0.000 0.291 154 V C -0.292 175.790 176.094 -0.020 0.000 1.018 154 V CA -0.632 61.661 62.300 -0.011 0.000 0.842 154 V CB 1.394 33.219 31.823 0.003 0.000 0.996 154 V HN 0.520 nan 8.190 nan 0.000 0.426 155 L N 6.287 127.491 121.223 -0.031 0.000 2.342 155 L HA 0.629 4.968 4.340 -0.001 0.000 0.271 155 L C -2.531 174.310 176.870 -0.049 0.000 1.008 155 L CA -2.136 52.682 54.840 -0.036 0.000 0.818 155 L CB 2.605 44.644 42.059 -0.033 0.000 1.296 155 L HN 0.362 nan 8.230 nan 0.000 0.427 156 P HA 0.298 nan 4.420 nan 0.000 0.272 156 P C -1.011 176.254 177.300 -0.058 0.000 1.223 156 P CA 0.011 63.062 63.100 -0.083 0.000 0.784 156 P CB 1.024 32.661 31.700 -0.105 0.000 0.923 157 I N 1.226 121.771 120.570 -0.041 0.000 2.775 157 I HA 0.395 4.564 4.170 -0.001 0.000 0.295 157 I C -1.871 174.293 176.117 0.079 0.000 1.287 157 I CA -0.640 60.656 61.300 -0.005 0.000 1.029 157 I CB 2.419 40.403 38.000 -0.027 0.000 1.282 157 I HN 0.184 nan 8.210 nan 0.000 0.426 158 D N 5.875 126.320 120.400 0.073 0.000 2.575 158 D HA 0.229 4.869 4.640 -0.001 0.000 0.250 158 D C 0.556 176.852 176.300 -0.007 0.000 1.279 158 D CA -0.413 53.657 54.000 0.116 0.000 0.925 158 D CB 2.070 43.005 40.800 0.225 0.000 1.261 158 D HN 0.347 nan 8.370 nan 0.000 0.567 159 V N 2.350 122.176 119.914 -0.146 0.000 3.141 159 V HA -0.033 4.087 4.120 -0.001 0.000 0.265 159 V C 1.436 177.553 176.094 0.040 0.000 1.126 159 V CA 0.971 63.199 62.300 -0.121 0.000 1.141 159 V CB -0.740 30.943 31.823 -0.233 0.000 0.743 159 V HN 0.516 nan 8.190 nan 0.000 0.492 160 H N -0.107 119.056 119.070 0.155 0.000 2.535 160 H HA 0.226 4.782 4.556 -0.000 0.000 0.273 160 H C 0.835 176.250 175.328 0.144 0.000 0.983 160 H CA 0.410 56.593 56.048 0.224 0.000 1.238 160 H CB 0.068 29.891 29.762 0.102 0.000 1.412 160 H HN 0.512 nan 8.280 nan 0.000 0.562 161 Q N 1.013 120.868 119.800 0.092 0.000 2.340 161 Q HA 0.085 4.424 4.340 -0.001 0.000 0.249 161 Q C -1.592 174.131 176.000 -0.461 0.000 0.957 161 Q CA -1.951 53.782 55.803 -0.117 0.000 0.882 161 Q CB 0.617 29.331 28.738 -0.041 0.000 1.235 161 Q HN 0.135 nan 8.270 nan 0.000 0.439 162 P HA -0.112 nan 4.420 nan 0.000 0.220 162 P C -0.303 176.853 177.300 -0.239 0.000 1.148 162 P CA 1.299 64.061 63.100 -0.563 0.000 0.803 162 P CB 0.437 31.966 31.700 -0.284 0.000 0.782 163 Q N -0.696 119.013 119.800 -0.153 0.000 2.506 163 Q HA 0.201 4.540 4.340 -0.001 0.000 0.242 163 Q C -1.989 173.976 176.000 -0.059 0.000 1.060 163 Q CA -1.859 53.898 55.803 -0.077 0.000 0.826 163 Q CB 1.157 29.863 28.738 -0.054 0.000 1.169 163 Q HN 0.116 nan 8.270 nan 0.000 0.521 164 P HA -0.134 nan 4.420 nan 0.000 0.222 164 P C 0.618 177.907 177.300 -0.017 0.000 1.147 164 P CA 1.051 64.140 63.100 -0.019 0.000 0.790 164 P CB 0.366 32.064 31.700 -0.004 0.000 0.780 165 L N -2.765 118.445 121.223 -0.022 0.000 2.567 165 L HA 0.294 4.634 4.340 -0.001 0.000 0.225 165 L C 1.188 178.043 176.870 -0.024 0.000 1.119 165 L CA 0.224 55.050 54.840 -0.023 0.000 0.871 165 L CB -0.695 41.350 42.059 -0.023 0.000 1.036 165 L HN 0.108 nan 8.230 nan 0.000 0.459 166 G N 0.219 109.004 108.800 -0.025 0.000 2.610 166 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.304 166 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.304 166 G C -0.704 174.182 174.900 -0.023 0.000 1.309 166 G CA -0.455 44.631 45.100 -0.024 0.000 0.906 166 G HN 0.305 nan 8.290 nan 0.000 0.521 167 A N -0.734 122.074 122.820 -0.020 0.000 2.305 167 A HA 0.875 5.194 4.320 -0.001 0.000 0.322 167 A C 1.473 179.048 177.584 -0.015 0.000 1.187 167 A CA 1.191 53.217 52.037 -0.018 0.000 0.825 167 A CB 0.818 19.808 19.000 -0.017 0.000 1.164 167 A HN 2.900 nan 8.150 nan 0.000 0.498 168 G N 2.032 110.824 108.800 -0.013 0.000 2.295 168 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.287 168 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.287 168 G C 0.461 175.354 174.900 -0.011 0.000 1.055 168 G CA 0.633 45.726 45.100 -0.011 0.000 0.922 168 G HN 2.067 nan 8.290 nan 0.000 0.503 169 S N -0.656 115.037 115.700 -0.012 0.000 2.589 169 S HA 0.549 5.019 4.470 -0.001 0.000 0.265 169 S C -0.229 174.365 174.600 -0.010 0.000 1.342 169 S CA -0.270 57.922 58.200 -0.013 0.000 1.005 169 S CB 1.391 64.582 63.200 -0.016 0.000 0.909 169 S HN 0.094 nan 8.310 nan 0.000 0.555 170 P HA 0.193 nan 4.420 nan 0.000 0.218 170 P C 0.385 177.682 177.300 -0.005 0.000 1.152 170 P CA 0.897 63.993 63.100 -0.007 0.000 0.826 170 P CB -0.415 31.280 31.700 -0.008 0.000 0.790 171 A N 1.474 124.289 122.820 -0.008 0.000 2.565 171 A HA 0.186 4.505 4.320 -0.001 0.000 0.237 171 A C -2.056 175.528 177.584 -0.001 0.000 1.053 171 A CA -0.594 51.439 52.037 -0.007 0.000 0.755 171 A CB -1.150 17.842 19.000 -0.013 0.000 0.980 171 A HN 0.091 nan 8.150 nan 0.000 0.506 172 P HA 0.285 nan 4.420 nan 0.000 0.264 172 P C -0.880 176.427 177.300 0.012 0.000 1.229 172 P CA 0.556 63.663 63.100 0.012 0.000 0.780 172 P CB 0.240 31.953 31.700 0.021 0.000 0.808 173 L N 5.819 127.047 121.223 0.009 0.000 2.354 173 L HA 0.596 4.935 4.340 -0.001 0.000 0.269 173 L C -1.762 175.115 176.870 0.012 0.000 1.005 173 L CA -2.003 52.843 54.840 0.009 0.000 0.819 173 L CB 1.880 43.940 42.059 0.002 0.000 1.311 173 L HN 0.254 nan 8.230 nan 0.000 0.423 174 P HA 0.434 nan 4.420 nan 0.000 0.284 174 P C -0.828 176.491 177.300 0.030 0.000 1.258 174 P CA -0.497 62.614 63.100 0.017 0.000 0.824 174 P CB 1.492 33.200 31.700 0.014 0.000 1.038 175 A N 1.527 124.364 122.820 0.028 0.000 2.406 175 A HA 0.113 4.433 4.320 -0.001 0.000 0.243 175 A C 1.010 178.638 177.584 0.073 0.000 1.082 175 A CA -0.200 51.860 52.037 0.038 0.000 0.786 175 A CB -0.095 18.907 19.000 0.003 0.000 1.029 175 A HN 0.606 nan 8.150 nan 0.000 0.495 176 D N 0.041 120.514 120.400 0.122 0.000 2.277 176 D HA 0.273 4.912 4.640 -0.001 0.000 0.208 176 D C 0.573 177.000 176.300 0.213 0.000 0.962 176 D CA 1.713 55.837 54.000 0.206 0.000 0.865 176 D CB 0.173 41.174 40.800 0.336 0.000 0.939 176 D HN 0.703 nan 8.370 nan 0.000 0.510 177 A N 0.115 122.974 122.820 0.064 0.000 2.604 177 A HA 0.627 4.947 4.320 -0.001 0.000 0.295 177 A C -1.577 175.950 177.584 -0.096 0.000 1.067 177 A CA -0.639 51.396 52.037 -0.002 0.000 0.683 177 A CB 1.143 20.080 19.000 -0.105 0.000 1.281 177 A HN 0.031 nan 8.150 nan 0.000 0.407 178 L N 1.071 122.269 121.223 -0.041 0.000 2.362 178 L HA 0.754 5.093 4.340 -0.001 0.000 0.271 178 L C -0.854 175.964 176.870 -0.087 0.000 1.002 178 L CA -1.125 53.673 54.840 -0.069 0.000 0.818 178 L CB 2.003 44.048 42.059 -0.024 0.000 1.298 178 L HN 0.474 nan 8.230 nan 0.000 0.420 179 V N 1.137 120.985 119.914 -0.109 0.000 2.680 179 V HA 0.640 4.760 4.120 -0.001 0.000 0.309 179 V C -0.401 175.625 176.094 -0.113 0.000 1.052 179 V CA -0.415 61.823 62.300 -0.103 0.000 0.908 179 V CB 2.015 33.778 31.823 -0.100 0.000 1.001 179 V HN 0.782 nan 8.190 nan 0.000 0.431 180 S N 2.517 118.148 115.700 -0.115 0.000 2.603 180 S HA 0.795 5.265 4.470 -0.001 0.000 0.274 180 S C -0.970 173.555 174.600 -0.126 0.000 1.168 180 S CA 0.028 58.160 58.200 -0.114 0.000 0.963 180 S CB 1.404 64.542 63.200 -0.104 0.000 1.078 180 S HN 1.287 nan 8.310 nan 0.000 0.477 181 A N 3.095 125.857 122.820 -0.097 0.000 2.335 181 A HA 0.783 5.103 4.320 -0.001 0.000 0.304 181 A C -0.135 177.489 177.584 0.067 0.000 1.118 181 A CA -0.554 51.416 52.037 -0.111 0.000 0.757 181 A CB -0.238 18.785 19.000 0.038 0.000 1.188 181 A HN 1.429 nan 8.150 nan 0.000 0.460 182 F N 0.306 120.262 119.950 0.010 0.000 3.084 182 F HA -0.318 4.209 4.527 -0.001 0.000 0.286 182 F C 1.589 177.411 175.800 0.036 0.000 0.855 182 F CA 0.876 58.894 58.000 0.029 0.000 1.091 182 F CB -1.760 37.282 39.000 0.069 0.000 1.177 182 F HN 0.697 nan 8.300 nan 0.000 0.542 183 C N 0.013 119.379 119.300 0.111 0.000 2.810 183 C HA 0.117 4.577 4.460 -0.001 0.000 0.283 183 C C 2.631 177.658 174.990 0.062 0.000 1.408 183 C CA 0.923 59.966 59.018 0.042 0.000 1.727 183 C CB -1.085 26.627 27.740 -0.048 0.000 2.089 183 C HN 0.511 nan 8.230 nan 0.000 0.608 184 L N 2.094 123.340 121.223 0.039 0.000 2.010 184 L HA -0.190 4.150 4.340 -0.001 0.000 0.219 184 L C 2.847 179.897 176.870 0.300 0.000 1.077 184 L CA 2.596 57.454 54.840 0.031 0.000 0.773 184 L CB -1.125 40.807 42.059 -0.212 0.000 0.892 184 L HN 0.635 nan 8.230 nan 0.000 0.436 185 E N 0.789 121.270 120.200 0.469 0.000 2.274 185 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 185 E C 1.821 178.618 176.600 0.327 0.000 0.996 185 E CA 1.252 57.920 56.400 0.448 0.000 0.840 185 E CB -0.092 29.815 29.700 0.345 0.000 0.772 185 E HN 0.437 nan 8.360 nan 0.000 0.491 186 A N 1.348 124.351 122.820 0.305 0.000 2.238 186 A HA 0.151 4.470 4.320 -0.001 0.000 0.208 186 A C 1.869 179.705 177.584 0.420 0.000 1.177 186 A CA 0.774 53.036 52.037 0.376 0.000 0.804 186 A CB -0.016 19.202 19.000 0.364 0.000 0.823 186 A HN 0.288 nan 8.150 nan 0.000 0.482 187 V N -4.678 115.408 119.914 0.285 0.000 3.276 187 V HA 0.397 4.517 4.120 -0.001 0.000 0.319 187 V C -0.014 176.268 176.094 0.313 0.000 1.476 187 V CA 0.015 62.467 62.300 0.252 0.000 1.097 187 V CB -0.070 31.728 31.823 -0.041 0.000 0.988 187 V HN 0.098 nan 8.190 nan 0.000 0.473 188 S N 3.495 119.377 115.700 0.302 0.000 2.456 188 S HA 0.554 5.024 4.470 -0.001 0.000 0.316 188 S C -1.642 173.080 174.600 0.204 0.000 1.089 188 S CA -0.728 57.649 58.200 0.294 0.000 1.101 188 S CB 2.078 65.491 63.200 0.354 0.000 0.995 188 S HN 0.372 nan 8.310 nan 0.000 0.468 189 P HA -0.057 nan 4.420 nan 0.000 0.218 189 P C -0.166 177.185 177.300 0.086 0.000 1.149 189 P CA 1.235 64.391 63.100 0.092 0.000 0.817 189 P CB -0.149 31.577 31.700 0.043 0.000 0.785 190 D N -3.535 116.920 120.400 0.091 0.000 2.643 190 D HA 0.129 4.769 4.640 -0.001 0.000 0.283 190 D C 0.656 177.013 176.300 0.096 0.000 1.242 190 D CA -0.865 53.177 54.000 0.071 0.000 0.863 190 D CB 0.024 40.852 40.800 0.046 0.000 1.382 190 D HN -0.313 nan 8.370 nan 0.000 0.444 191 L N 0.711 121.965 121.223 0.052 0.000 2.043 191 L HA -0.009 4.331 4.340 -0.001 0.000 0.212 191 L C 2.120 179.067 176.870 0.128 0.000 1.075 191 L CA 2.732 57.606 54.840 0.056 0.000 0.752 191 L CB -1.304 40.752 42.059 -0.006 0.000 0.891 191 L HN 0.718 nan 8.230 nan 0.000 0.432 192 A N -2.043 120.828 122.820 0.084 0.000 1.969 192 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 192 A C 2.523 180.152 177.584 0.075 0.000 1.169 192 A CA 1.699 53.779 52.037 0.070 0.000 0.635 192 A CB -0.890 18.134 19.000 0.041 0.000 0.810 192 A HN 0.540 nan 8.150 nan 0.000 0.445 193 S N -1.233 114.521 115.700 0.089 0.000 2.355 193 S HA -0.176 4.293 4.470 -0.001 0.000 0.222 193 S C 1.814 176.497 174.600 0.139 0.000 1.031 193 S CA 1.555 59.807 58.200 0.088 0.000 0.993 193 S CB -0.576 62.666 63.200 0.069 0.000 0.859 193 S HN 0.590 nan 8.310 nan 0.000 0.453 194 F N 2.268 122.240 119.950 0.037 0.000 2.091 194 F HA -0.173 4.354 4.527 -0.001 0.000 0.299 194 F C 2.530 178.318 175.800 -0.020 0.000 1.103 194 F CA 2.430 60.445 58.000 0.026 0.000 1.228 194 F CB -0.790 38.225 39.000 0.025 0.000 0.984 194 F HN 0.331 nan 8.300 nan 0.000 0.477 195 Q N 0.722 120.614 119.800 0.154 0.000 2.050 195 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 195 Q C 2.320 178.242 176.000 -0.130 0.000 0.980 195 Q CA 2.037 57.859 55.803 0.032 0.000 0.840 195 Q CB -0.349 28.443 28.738 0.090 0.000 0.898 195 Q HN 0.405 nan 8.270 nan 0.000 0.424 196 R N -0.252 120.160 120.500 -0.146 0.000 2.091 196 R HA -0.126 4.214 4.340 -0.001 0.000 0.238 196 R C 2.320 178.196 176.300 -0.706 0.000 1.136 196 R CA 1.247 57.137 56.100 -0.349 0.000 0.959 196 R CB -0.669 29.491 30.300 -0.234 0.000 0.856 196 R HN 0.389 nan 8.270 nan 0.000 0.437 197 A N 1.366 123.923 122.820 -0.439 0.000 1.908 197 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 197 A C 2.107 179.493 177.584 -0.330 0.000 1.181 197 A CA 1.171 52.985 52.037 -0.372 0.000 0.627 197 A CB -0.495 18.357 19.000 -0.248 0.000 0.818 197 A HN 0.227 nan 8.150 nan 0.000 0.445 198 L N 0.243 121.244 121.223 -0.370 0.000 2.046 198 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 198 L C 1.684 178.491 176.870 -0.105 0.000 1.077 198 L CA 2.499 57.186 54.840 -0.255 0.000 0.747 198 L CB -0.778 41.105 42.059 -0.293 0.000 0.896 198 L HN 0.362 nan 8.230 nan 0.000 0.432 199 D N -1.135 119.185 120.400 -0.133 0.000 2.104 199 D HA -0.222 4.417 4.640 -0.001 0.000 0.194 199 D C 2.015 178.344 176.300 0.049 0.000 0.994 199 D CA 1.946 55.920 54.000 -0.042 0.000 0.830 199 D CB -0.346 40.424 40.800 -0.050 0.000 0.959 199 D HN 0.602 nan 8.370 nan 0.000 0.452 200 H N 0.494 119.551 119.070 -0.022 0.000 2.321 200 H HA -0.053 4.502 4.556 -0.001 0.000 0.300 200 H C 2.413 177.725 175.328 -0.027 0.000 1.087 200 H CA 1.079 57.114 56.048 -0.022 0.000 1.319 200 H CB -0.135 29.613 29.762 -0.023 0.000 1.379 200 H HN 0.240 nan 8.280 nan 0.000 0.501 201 I N -0.841 119.776 120.570 0.080 0.000 2.676 201 I HA -0.100 4.070 4.170 -0.001 0.000 0.259 201 I C 1.541 177.686 176.117 0.046 0.000 1.194 201 I CA 1.221 62.541 61.300 0.033 0.000 1.473 201 I CB -0.246 37.743 38.000 -0.017 0.000 1.096 201 I HN 0.019 nan 8.210 nan 0.000 0.443 202 T N 1.143 115.736 114.554 0.065 0.000 3.035 202 T HA -0.098 4.252 4.350 -0.001 0.000 0.268 202 T C 1.896 176.602 174.700 0.011 0.000 1.109 202 T CA 1.826 63.965 62.100 0.065 0.000 1.119 202 T CB -0.516 68.385 68.868 0.055 0.000 0.900 202 T HN 0.703 nan 8.240 nan 0.000 0.503 203 T N 0.361 114.928 114.554 0.022 0.000 3.072 203 T HA 0.137 4.487 4.350 -0.001 0.000 0.266 203 T C 1.668 176.370 174.700 0.003 0.000 1.127 203 T CA 0.433 62.537 62.100 0.006 0.000 1.107 203 T CB -0.512 68.364 68.868 0.013 0.000 0.910 203 T HN 0.363 nan 8.240 nan 0.000 0.513 204 L N -0.455 120.775 121.223 0.011 0.000 2.529 204 L HA 0.440 4.780 4.340 -0.001 0.000 0.223 204 L C 0.596 177.473 176.870 0.012 0.000 1.113 204 L CA -0.309 54.534 54.840 0.007 0.000 0.861 204 L CB -0.133 41.928 42.059 0.002 0.000 1.012 204 L HN 0.239 nan 8.230 nan 0.000 0.461 205 L N 1.548 122.781 121.223 0.018 0.000 2.307 205 L HA 0.339 4.679 4.340 -0.001 0.000 0.282 205 L C 0.566 177.442 176.870 0.009 0.000 1.051 205 L CA -0.435 54.422 54.840 0.029 0.000 0.804 205 L CB 0.991 43.087 42.059 0.061 0.000 1.197 205 L HN 0.179 nan 8.230 nan 0.000 0.431 206 R N 4.867 125.382 120.500 0.025 0.000 2.641 206 R HA 0.449 4.789 4.340 -0.001 0.000 0.269 206 R C -2.426 173.869 176.300 -0.009 0.000 1.074 206 R CA -1.342 54.766 56.100 0.014 0.000 1.133 206 R CB -0.171 30.152 30.300 0.037 0.000 1.029 206 R HN 0.433 nan 8.270 nan 0.000 0.488 207 P HA 0.042 nan 4.420 nan 0.000 0.268 207 P C 0.330 177.609 177.300 -0.035 0.000 1.205 207 P CA 1.098 64.165 63.100 -0.056 0.000 0.771 207 P CB 0.805 32.476 31.700 -0.048 0.000 0.858 208 G N 1.414 110.175 108.800 -0.066 0.000 2.184 208 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.264 208 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.264 208 G C 0.668 175.534 174.900 -0.057 0.000 0.975 208 G CA 0.024 45.090 45.100 -0.058 0.000 0.642 208 G HN 0.900 nan 8.290 nan 0.000 0.536 209 G N -0.840 107.953 108.800 -0.013 0.000 2.599 209 G HA2 0.537 4.497 3.960 -0.001 0.000 0.264 209 G HA3 0.537 4.497 3.960 -0.001 0.000 0.264 209 G C -0.338 174.577 174.900 0.024 0.000 1.200 209 G CA -0.337 44.818 45.100 0.091 0.000 0.896 209 G HN 0.489 nan 8.290 nan 0.000 0.536 210 H N -0.569 118.623 119.070 0.203 0.000 2.524 210 H HA 0.407 4.962 4.556 -0.001 0.000 0.353 210 H C -0.988 174.436 175.328 0.161 0.000 1.136 210 H CA -0.584 55.612 56.048 0.247 0.000 1.193 210 H CB 2.457 32.405 29.762 0.310 0.000 1.558 210 H HN 0.308 nan 8.280 nan 0.000 0.515 211 L N 3.692 125.060 121.223 0.241 0.000 2.333 211 L HA 0.350 4.689 4.340 -0.001 0.000 0.280 211 L C -1.377 175.470 176.870 -0.038 0.000 1.004 211 L CA -0.478 54.385 54.840 0.038 0.000 0.820 211 L CB 0.994 42.976 42.059 -0.127 0.000 1.247 211 L HN 0.461 nan 8.230 nan 0.000 0.416 212 L N 6.175 127.332 121.223 -0.111 0.000 2.276 212 L HA 0.481 4.821 4.340 -0.001 0.000 0.286 212 L C -0.960 175.776 176.870 -0.223 0.000 1.024 212 L CA -0.667 54.034 54.840 -0.230 0.000 0.826 212 L CB 1.486 43.431 42.059 -0.190 0.000 1.211 212 L HN 0.492 nan 8.230 nan 0.000 0.422 213 L N 5.513 126.553 121.223 -0.304 0.000 2.333 213 L HA 0.621 4.961 4.340 -0.001 0.000 0.280 213 L C -0.502 176.239 176.870 -0.215 0.000 1.004 213 L CA -0.111 54.628 54.840 -0.168 0.000 0.820 213 L CB 1.585 43.629 42.059 -0.025 0.000 1.247 213 L HN 0.370 nan 8.230 nan 0.000 0.416 214 I N 3.938 124.311 120.570 -0.329 0.000 2.569 214 I HA 0.835 5.005 4.170 -0.001 0.000 0.296 214 I C 0.279 175.648 176.117 -1.248 0.000 1.028 214 I CA -0.586 60.333 61.300 -0.636 0.000 1.082 214 I CB 2.010 39.771 38.000 -0.398 0.000 1.264 214 I HN 0.716 nan 8.210 nan 0.000 0.429 215 G N 3.010 110.648 108.800 -1.938 0.000 2.576 215 G HA2 0.628 4.587 3.960 -0.001 0.000 0.290 215 G HA3 0.628 4.587 3.960 -0.001 0.000 0.290 215 G C -1.612 172.926 174.900 -0.603 0.000 1.442 215 G CA -0.619 43.637 45.100 -1.407 0.000 0.792 215 G HN 0.751 nan 8.290 nan 0.000 0.491 216 A N -0.279 122.625 122.820 0.140 0.000 2.440 216 A HA 0.665 4.985 4.320 -0.001 0.000 0.251 216 A C -0.054 177.697 177.584 0.278 0.000 1.089 216 A CA 0.001 52.200 52.037 0.268 0.000 0.779 216 A CB 0.112 19.251 19.000 0.232 0.000 1.022 216 A HN 0.667 nan 8.150 nan 0.000 0.492 217 L N 2.168 123.520 121.223 0.215 0.000 2.296 217 L HA 0.389 4.728 4.340 -0.001 0.000 0.286 217 L C 0.059 176.965 176.870 0.060 0.000 1.023 217 L CA -0.420 54.519 54.840 0.165 0.000 0.812 217 L CB 1.164 43.316 42.059 0.155 0.000 1.223 217 L HN 0.833 nan 8.230 nan 0.000 0.421 218 E N 0.897 121.113 120.200 0.027 0.000 2.476 218 E HA -0.241 4.109 4.350 -0.001 0.000 0.251 218 E C -0.202 176.390 176.600 -0.014 0.000 1.130 218 E CA 0.785 57.184 56.400 -0.002 0.000 0.736 218 E CB -1.101 28.592 29.700 -0.013 0.000 1.298 218 E HN 0.715 nan 8.360 nan 0.000 0.400 219 E N 0.024 120.224 120.200 0.001 0.000 2.191 219 E HA 0.385 4.735 4.350 -0.001 0.000 0.278 219 E C 0.824 177.433 176.600 0.015 0.000 0.972 219 E CA 0.433 56.812 56.400 -0.036 0.000 0.804 219 E CB 0.781 30.470 29.700 -0.018 0.000 1.110 219 E HN 0.119 nan 8.360 nan 0.000 0.394 220 S N 4.336 120.036 115.700 -0.001 0.000 2.559 220 S HA 0.198 4.667 4.470 -0.001 0.000 0.226 220 S C -0.112 174.655 174.600 0.279 0.000 1.030 220 S CA -0.760 57.522 58.200 0.137 0.000 0.956 220 S CB 0.140 63.449 63.200 0.182 0.000 0.900 220 S HN 0.605 nan 8.310 nan 0.000 0.510 221 W N 0.264 121.642 121.300 0.130 0.000 3.153 221 W HA 0.644 5.303 4.660 -0.000 0.000 0.316 221 W C -2.130 174.529 176.519 0.233 0.000 1.255 221 W CA -1.613 55.816 57.345 0.140 0.000 1.192 221 W CB 0.181 29.671 29.460 0.050 0.000 1.400 221 W HN 0.161 nan 8.180 nan 0.000 0.568 222 Y N 0.162 120.681 120.300 0.365 0.000 2.625 222 Y HA 0.794 5.344 4.550 -0.000 0.000 0.338 222 Y C -1.814 174.307 175.900 0.367 0.000 1.123 222 Y CA -1.766 56.485 58.100 0.252 0.000 1.046 222 Y CB 1.433 39.933 38.460 0.067 0.000 1.299 222 Y HN 0.378 nan 8.280 nan 0.000 0.464 223 L N 2.679 124.065 121.223 0.273 0.000 2.322 223 L HA 0.835 5.174 4.340 -0.001 0.000 0.279 223 L C -0.115 176.765 176.870 0.016 0.000 1.036 223 L CA -1.037 53.846 54.840 0.071 0.000 0.807 223 L CB 2.010 44.157 42.059 0.146 0.000 1.226 223 L HN 0.951 nan 8.230 nan 0.000 0.433 224 A N 2.377 125.119 122.820 -0.130 0.000 3.176 224 A HA 0.677 4.996 4.320 -0.001 0.000 0.265 224 A C 0.362 177.828 177.584 -0.196 0.000 0.936 224 A CA 0.212 52.137 52.037 -0.187 0.000 1.033 224 A CB 0.158 18.862 19.000 -0.492 0.000 1.158 224 A HN 0.997 nan 8.150 nan 0.000 0.485 225 G N 0.323 109.062 108.800 -0.101 0.000 2.846 225 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.225 225 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.225 225 G C 0.609 175.471 174.900 -0.063 0.000 1.285 225 G CA 0.217 45.273 45.100 -0.073 0.000 1.055 225 G HN 0.216 nan 8.290 nan 0.000 0.579 226 E N 1.301 121.467 120.200 -0.057 0.000 2.152 226 E HA 0.240 4.589 4.350 -0.001 0.000 0.192 226 E C 1.833 178.387 176.600 -0.077 0.000 0.983 226 E CA 0.980 57.347 56.400 -0.055 0.000 0.818 226 E CB -0.531 29.148 29.700 -0.036 0.000 0.758 226 E HN 1.188 nan 8.360 nan 0.000 0.467 227 A N 2.344 125.107 122.820 -0.094 0.000 2.496 227 A HA 0.045 4.364 4.320 -0.001 0.000 0.278 227 A C 0.400 177.882 177.584 -0.169 0.000 1.137 227 A CA 0.182 52.138 52.037 -0.135 0.000 0.805 227 A CB -0.616 18.293 19.000 -0.153 0.000 1.077 227 A HN 0.039 nan 8.150 nan 0.000 0.513 228 R N 3.521 123.929 120.500 -0.155 0.000 2.278 228 R HA 0.504 4.844 4.340 -0.001 0.000 0.322 228 R C -1.343 174.869 176.300 -0.147 0.000 1.058 228 R CA -0.427 55.586 56.100 -0.144 0.000 0.991 228 R CB 0.021 30.220 30.300 -0.169 0.000 1.140 228 R HN 0.612 nan 8.270 nan 0.000 0.518 229 L N 2.241 123.328 121.223 -0.226 0.000 2.343 229 L HA 0.451 4.791 4.340 -0.001 0.000 0.275 229 L C 0.440 177.320 176.870 0.017 0.000 1.056 229 L CA -0.517 54.188 54.840 -0.224 0.000 0.804 229 L CB 1.878 43.631 42.059 -0.509 0.000 1.203 229 L HN 0.406 nan 8.230 nan 0.000 0.440 230 T N 1.830 116.419 114.554 0.058 0.000 2.817 230 T HA 0.564 4.913 4.350 -0.001 0.000 0.293 230 T C -0.290 174.540 174.700 0.216 0.000 0.964 230 T CA -0.313 61.879 62.100 0.153 0.000 1.085 230 T CB 0.956 69.888 68.868 0.106 0.000 0.921 230 T HN 0.281 nan 8.240 nan 0.000 0.502 231 V N 3.696 123.756 119.914 0.244 0.000 2.656 231 V HA 0.417 4.537 4.120 -0.001 0.000 0.307 231 V C 0.083 176.279 176.094 0.170 0.000 1.051 231 V CA -1.017 61.430 62.300 0.246 0.000 0.893 231 V CB 2.062 34.047 31.823 0.270 0.000 0.999 231 V HN 0.672 nan 8.190 nan 0.000 0.426 232 V N 7.374 127.377 119.914 0.148 0.000 2.470 232 V HA 0.347 4.467 4.120 -0.001 0.000 0.276 232 V C -2.094 174.023 176.094 0.038 0.000 1.040 232 V CA -1.447 60.902 62.300 0.080 0.000 1.008 232 V CB 1.432 33.291 31.823 0.060 0.000 0.990 232 V HN 0.839 nan 8.190 nan 0.000 0.477 233 P HA 0.295 nan 4.420 nan 0.000 0.276 233 P C -0.805 176.455 177.300 -0.067 0.000 1.243 233 P CA 0.128 63.225 63.100 -0.004 0.000 0.768 233 P CB 1.060 32.763 31.700 0.006 0.000 0.856 234 V N 0.592 120.448 119.914 -0.096 0.000 2.960 234 V HA 0.873 4.993 4.120 -0.001 0.000 0.315 234 V C 0.034 176.051 176.094 -0.129 0.000 1.087 234 V CA -0.954 61.232 62.300 -0.191 0.000 0.982 234 V CB 1.731 33.309 31.823 -0.408 0.000 1.039 234 V HN 0.612 nan 8.190 nan 0.000 0.437 235 S N 0.341 115.949 115.700 -0.153 0.000 2.747 235 S HA 0.454 4.924 4.470 -0.001 0.000 0.300 235 S C 0.846 175.351 174.600 -0.159 0.000 1.121 235 S CA 0.213 58.349 58.200 -0.107 0.000 0.995 235 S CB 1.613 64.764 63.200 -0.083 0.000 1.113 235 S HN 1.055 nan 8.310 nan 0.000 0.547 236 E N 0.166 120.303 120.200 -0.106 0.000 2.110 236 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 236 E C 1.226 177.740 176.600 -0.143 0.000 0.988 236 E CA 1.197 57.520 56.400 -0.129 0.000 0.804 236 E CB -0.088 29.592 29.700 -0.033 0.000 0.745 236 E HN 0.648 nan 8.360 nan 0.000 0.458 237 E N 0.771 120.910 120.200 -0.103 0.000 2.152 237 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 237 E C 1.869 178.407 176.600 -0.104 0.000 0.983 237 E CA 0.814 57.163 56.400 -0.085 0.000 0.818 237 E CB -0.093 29.573 29.700 -0.056 0.000 0.758 237 E HN 0.443 nan 8.360 nan 0.000 0.467 238 E N 0.343 120.461 120.200 -0.136 0.000 2.077 238 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 238 E C 2.140 178.633 176.600 -0.179 0.000 0.989 238 E CA 1.034 57.340 56.400 -0.156 0.000 0.800 238 E CB 0.080 29.659 29.700 -0.202 0.000 0.746 238 E HN 0.012 nan 8.360 nan 0.000 0.452 239 V N 1.080 120.829 119.914 -0.275 0.000 2.358 239 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 239 V C 2.399 178.393 176.094 -0.166 0.000 1.047 239 V CA 1.801 63.923 62.300 -0.297 0.000 1.035 239 V CB -0.472 30.934 31.823 -0.694 0.000 0.658 239 V HN 0.208 nan 8.190 nan 0.000 0.452 240 R N 0.058 120.469 120.500 -0.148 0.000 2.073 240 R HA -0.228 4.112 4.340 -0.001 0.000 0.234 240 R C 2.384 178.656 176.300 -0.046 0.000 1.134 240 R CA 2.017 58.063 56.100 -0.089 0.000 0.952 240 R CB -0.207 30.052 30.300 -0.069 0.000 0.850 240 R HN 0.505 nan 8.270 nan 0.000 0.433 241 E N 0.507 120.683 120.200 -0.040 0.000 2.077 241 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 241 E C 1.657 178.268 176.600 0.017 0.000 0.989 241 E CA 1.775 58.168 56.400 -0.013 0.000 0.800 241 E CB -0.273 29.417 29.700 -0.018 0.000 0.746 241 E HN 0.421 nan 8.360 nan 0.000 0.452 242 A N 0.345 123.189 122.820 0.040 0.000 1.902 242 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 242 A C 2.346 179.976 177.584 0.077 0.000 1.181 242 A CA 1.535 53.626 52.037 0.091 0.000 0.623 242 A CB -0.771 18.367 19.000 0.230 0.000 0.818 242 A HN 0.337 nan 8.150 nan 0.000 0.443 243 L N -0.778 120.470 121.223 0.042 0.000 2.017 243 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 243 L C 2.551 179.529 176.870 0.179 0.000 1.073 243 L CA 1.175 56.053 54.840 0.063 0.000 0.745 243 L CB -0.605 41.401 42.059 -0.089 0.000 0.894 243 L HN 0.236 nan 8.230 nan 0.000 0.432 244 V N -0.293 119.669 119.914 0.081 0.000 2.287 244 V HA -0.315 3.805 4.120 -0.001 0.000 0.248 244 V C 2.654 178.779 176.094 0.052 0.000 1.053 244 V CA 1.860 64.196 62.300 0.060 0.000 1.027 244 V CB -0.552 31.283 31.823 0.020 0.000 0.646 244 V HN 0.370 nan 8.190 nan 0.000 0.447 245 R N 0.122 120.650 120.500 0.047 0.000 2.159 245 R HA -0.110 4.230 4.340 -0.001 0.000 0.237 245 R C 2.108 178.428 176.300 0.034 0.000 1.131 245 R CA 1.555 57.675 56.100 0.033 0.000 0.982 245 R CB -0.290 30.031 30.300 0.035 0.000 0.868 245 R HN 0.482 nan 8.270 nan 0.000 0.453 246 S N -1.594 114.153 115.700 0.078 0.000 2.556 246 S HA 0.236 4.705 4.470 -0.001 0.000 0.216 246 S C 0.620 175.172 174.600 -0.081 0.000 0.970 246 S CA 0.460 58.694 58.200 0.056 0.000 0.912 246 S CB 1.300 64.612 63.200 0.187 0.000 0.790 246 S HN 0.612 nan 8.310 nan 0.000 0.504 247 G N 0.937 109.695 108.800 -0.070 0.000 2.167 247 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.194 247 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.194 247 G C -0.400 174.314 174.900 -0.309 0.000 1.027 247 G CA -0.562 44.427 45.100 -0.185 0.000 0.717 247 G HN 0.442 nan 8.290 nan 0.000 0.501 248 Y N -0.309 119.955 120.300 -0.059 0.000 2.457 248 Y HA 0.644 5.193 4.550 -0.001 0.000 0.333 248 Y C 0.699 176.549 175.900 -0.085 0.000 1.119 248 Y CA -0.875 57.179 58.100 -0.076 0.000 1.143 248 Y CB 1.447 39.863 38.460 -0.072 0.000 1.230 248 Y HN 0.079 nan 8.280 nan 0.000 0.469 249 K N 1.641 122.076 120.400 0.058 0.000 2.201 249 K HA 0.480 4.800 4.320 -0.001 0.000 0.278 249 K C -1.323 175.250 176.600 -0.045 0.000 1.027 249 K CA -0.484 55.791 56.287 -0.019 0.000 0.909 249 K CB 0.792 33.247 32.500 -0.075 0.000 1.062 249 K HN 0.496 nan 8.250 nan 0.000 0.465 250 V N 6.650 126.525 119.914 -0.065 0.000 2.389 250 V HA 0.139 4.259 4.120 -0.001 0.000 0.264 250 V C 1.215 177.206 176.094 -0.172 0.000 1.049 250 V CA -0.303 61.935 62.300 -0.104 0.000 0.932 250 V CB 0.896 32.677 31.823 -0.070 0.000 1.011 250 V HN 0.801 nan 8.190 nan 0.000 0.475 251 R N 2.341 122.657 120.500 -0.307 0.000 2.140 251 R HA 0.196 4.535 4.340 -0.001 0.000 0.213 251 R C 0.001 176.154 176.300 -0.245 0.000 1.059 251 R CA 0.395 56.216 56.100 -0.465 0.000 1.000 251 R CB 0.270 29.873 30.300 -1.161 0.000 0.910 251 R HN 0.747 nan 8.270 nan 0.000 0.455 252 D N -0.613 119.742 120.400 -0.075 0.000 2.886 252 D HA 0.311 4.951 4.640 -0.001 0.000 0.216 252 D C -2.023 174.352 176.300 0.125 0.000 1.256 252 D CA -0.557 53.513 54.000 0.117 0.000 0.844 252 D CB 1.448 42.464 40.800 0.361 0.000 1.669 252 D HN -0.170 nan 8.370 nan 0.000 0.513 253 L N 3.848 125.161 121.223 0.150 0.000 2.555 253 L HA 0.521 4.861 4.340 -0.001 0.000 0.264 253 L C -1.290 175.730 176.870 0.250 0.000 0.972 253 L CA -0.278 54.663 54.840 0.168 0.000 0.876 253 L CB 0.990 43.091 42.059 0.070 0.000 1.216 253 L HN 0.552 nan 8.230 nan 0.000 0.415 254 R N 1.947 122.686 120.500 0.399 0.000 2.832 254 R HA 0.930 5.269 4.340 -0.001 0.000 0.271 254 R C -0.981 175.675 176.300 0.593 0.000 0.996 254 R CA -0.813 55.563 56.100 0.460 0.000 0.977 254 R CB 1.703 32.290 30.300 0.477 0.000 1.168 254 R HN 0.423 nan 8.270 nan 0.000 0.482 255 T N 1.385 116.219 114.554 0.467 0.000 2.848 255 T HA 0.264 4.614 4.350 -0.001 0.000 0.285 255 T C -1.732 172.997 174.700 0.048 0.000 0.995 255 T CA -0.547 61.720 62.100 0.277 0.000 0.970 255 T CB 0.908 69.861 68.868 0.142 0.000 0.976 255 T HN 0.521 nan 8.240 nan 0.000 0.441 256 Y N 3.730 123.714 120.300 -0.528 0.000 2.335 256 Y HA 0.622 5.172 4.550 -0.001 0.000 0.338 256 Y C -0.684 174.955 175.900 -0.435 0.000 0.977 256 Y CA -1.205 56.385 58.100 -0.850 0.000 1.114 256 Y CB 0.620 37.976 38.460 -1.840 0.000 1.182 256 Y HN 0.559 nan 8.280 nan 0.000 0.463 257 I N 7.838 127.962 120.570 -0.743 0.000 2.352 257 I HA 0.133 4.303 4.170 -0.001 0.000 0.290 257 I C -0.053 175.624 176.117 -0.734 0.000 1.036 257 I CA -0.621 60.358 61.300 -0.535 0.000 1.336 257 I CB 1.082 38.867 38.000 -0.360 0.000 1.407 257 I HN 0.673 nan 8.210 nan 0.000 0.497 258 M N 10.296 129.668 119.600 -0.380 0.000 2.268 258 M HA 0.216 4.695 4.480 -0.001 0.000 0.349 258 M C -2.277 173.865 176.300 -0.263 0.000 1.485 258 M CA -1.067 54.084 55.300 -0.249 0.000 1.094 258 M CB -0.042 32.495 32.600 -0.104 0.000 1.843 258 M HN 0.205 nan 8.290 nan 0.000 0.460 259 P HA 0.197 nan 4.420 nan 0.000 0.272 259 P C -0.245 176.939 177.300 -0.193 0.000 1.223 259 P CA -0.160 62.811 63.100 -0.215 0.000 0.784 259 P CB 0.512 32.095 31.700 -0.195 0.000 0.923 260 A N 2.222 124.987 122.820 -0.092 0.000 1.908 260 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 260 A C 1.944 179.502 177.584 -0.043 0.000 1.181 260 A CA 1.843 53.848 52.037 -0.053 0.000 0.627 260 A CB -1.771 17.225 19.000 -0.006 0.000 0.818 260 A HN 0.830 nan 8.150 nan 0.000 0.445 261 H N -0.871 118.178 119.070 -0.037 0.000 2.545 261 H HA 0.120 4.676 4.556 -0.001 0.000 0.282 261 H C 1.327 176.635 175.328 -0.033 0.000 1.020 261 H CA 1.209 57.239 56.048 -0.030 0.000 1.243 261 H CB -0.310 29.436 29.762 -0.026 0.000 1.377 261 H HN 0.459 nan 8.280 nan 0.000 0.581 262 L N 0.554 121.476 121.223 -0.503 0.000 2.607 262 L HA 0.083 4.423 4.340 -0.001 0.000 0.228 262 L C 0.740 177.495 176.870 -0.191 0.000 1.123 262 L CA -0.057 54.576 54.840 -0.345 0.000 0.890 262 L CB 0.227 42.060 42.059 -0.376 0.000 1.103 262 L HN 0.077 nan 8.230 nan 0.000 0.468 263 Q N 1.237 120.948 119.800 -0.149 0.000 2.678 263 Q HA 0.036 4.376 4.340 -0.001 0.000 0.222 263 Q C 0.927 176.887 176.000 -0.067 0.000 1.281 263 Q CA 0.032 55.770 55.803 -0.109 0.000 0.994 263 Q CB 0.177 28.859 28.738 -0.093 0.000 1.452 263 Q HN 0.239 nan 8.270 nan 0.000 0.570 264 T N -0.862 113.650 114.554 -0.071 0.000 3.122 264 T HA 0.333 4.683 4.350 -0.001 0.000 0.250 264 T C 1.233 175.938 174.700 0.010 0.000 1.067 264 T CA 0.124 62.205 62.100 -0.032 0.000 0.966 264 T CB 0.179 69.019 68.868 -0.046 0.000 1.002 264 T HN 0.680 nan 8.240 nan 0.000 0.542 265 G N 1.252 110.071 108.800 0.031 0.000 2.179 265 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.260 265 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.260 265 G C 0.934 175.974 174.900 0.233 0.000 0.977 265 G CA 0.544 45.734 45.100 0.151 0.000 0.641 265 G HN 1.298 nan 8.290 nan 0.000 0.533 266 V N -1.472 118.493 119.914 0.084 0.000 3.461 266 V HA 0.487 4.607 4.120 -0.001 0.000 0.267 266 V C 0.450 176.555 176.094 0.018 0.000 1.186 266 V CA 1.495 63.862 62.300 0.111 0.000 1.154 266 V CB -0.441 31.384 31.823 0.004 0.000 0.802 266 V HN 0.872 nan 8.190 nan 0.000 0.474 267 D N -0.850 119.332 120.400 -0.363 0.000 2.792 267 D HA 0.253 4.893 4.640 -0.001 0.000 0.335 267 D C -0.818 174.811 176.300 -1.118 0.000 1.353 267 D CA 0.180 53.607 54.000 -0.955 0.000 0.839 267 D CB 0.183 40.735 40.800 -0.413 0.000 1.396 267 D HN 0.135 nan 8.370 nan 0.000 0.479 268 D N -0.165 119.558 120.400 -1.129 0.000 2.696 268 D HA 0.162 4.801 4.640 -0.001 0.000 0.269 268 D C -0.210 175.886 176.300 -0.339 0.000 1.319 268 D CA -0.431 53.201 54.000 -0.613 0.000 0.826 268 D CB -0.032 40.452 40.800 -0.527 0.000 1.086 268 D HN 0.258 nan 8.370 nan 0.000 0.481 269 V N 1.200 120.934 119.914 -0.301 0.000 2.673 269 V HA 0.003 4.122 4.120 -0.001 0.000 0.303 269 V C 0.920 176.943 176.094 -0.118 0.000 1.046 269 V CA 0.410 62.612 62.300 -0.163 0.000 1.126 269 V CB 1.086 32.825 31.823 -0.140 0.000 0.934 269 V HN 0.086 nan 8.190 nan 0.000 0.487 270 K N 4.718 125.075 120.400 -0.071 0.000 2.335 270 K HA 0.379 4.699 4.320 -0.001 0.000 0.195 270 K C 0.496 177.057 176.600 -0.064 0.000 1.058 270 K CA 0.958 57.204 56.287 -0.069 0.000 0.988 270 K CB 0.879 33.347 32.500 -0.053 0.000 0.880 270 K HN 0.850 nan 8.250 nan 0.000 0.513 271 G N -0.095 108.693 108.800 -0.019 0.000 2.606 271 G HA2 0.474 4.434 3.960 -0.001 0.000 0.300 271 G HA3 0.474 4.434 3.960 -0.001 0.000 0.300 271 G C -1.688 173.260 174.900 0.080 0.000 1.360 271 G CA -0.526 44.573 45.100 -0.002 0.000 0.783 271 G HN -0.161 nan 8.290 nan 0.000 0.484 272 V N 0.304 120.265 119.914 0.078 0.000 2.709 272 V HA 0.728 4.848 4.120 -0.001 0.000 0.308 272 V C -0.847 175.339 176.094 0.153 0.000 1.062 272 V CA -0.722 61.635 62.300 0.096 0.000 0.901 272 V CB 1.360 33.236 31.823 0.088 0.000 1.003 272 V HN 0.912 nan 8.190 nan 0.000 0.425 273 F N 2.838 122.910 119.950 0.204 0.000 2.522 273 F HA 0.894 5.420 4.527 -0.001 0.000 0.324 273 F C -1.250 174.797 175.800 0.411 0.000 1.077 273 F CA -1.590 56.585 58.000 0.292 0.000 0.944 273 F CB 1.539 40.620 39.000 0.135 0.000 1.175 273 F HN 0.410 nan 8.300 nan 0.000 0.468 274 F N 2.496 122.755 119.950 0.515 0.000 2.529 274 F HA 0.833 5.360 4.527 -0.001 0.000 0.320 274 F C -1.336 174.631 175.800 0.279 0.000 1.118 274 F CA -0.963 57.182 58.000 0.241 0.000 0.915 274 F CB 1.543 40.531 39.000 -0.022 0.000 1.161 274 F HN 0.955 nan 8.300 nan 0.000 0.445 275 A N 5.216 127.670 122.820 -0.609 0.000 2.371 275 A HA 0.616 4.935 4.320 -0.001 0.000 0.311 275 A C -2.426 174.780 177.584 -0.629 0.000 1.068 275 A CA -0.465 51.335 52.037 -0.394 0.000 0.744 275 A CB 0.794 19.731 19.000 -0.105 0.000 1.239 275 A HN 0.835 nan 8.150 nan 0.000 0.435 276 W N 3.031 124.037 121.300 -0.490 0.000 2.318 276 W HA 0.706 5.365 4.660 -0.001 0.000 0.315 276 W C -0.619 175.808 176.519 -0.155 0.000 1.033 276 W CA -1.194 55.969 57.345 -0.304 0.000 1.275 276 W CB 1.034 30.428 29.460 -0.111 0.000 1.250 276 W HN 1.002 nan 8.180 nan 0.000 0.421 277 A N 5.102 127.995 122.820 0.122 0.000 2.435 277 A HA 0.693 5.012 4.320 -0.001 0.000 0.304 277 A C -1.499 176.161 177.584 0.127 0.000 1.064 277 A CA -0.762 51.248 52.037 -0.046 0.000 0.727 277 A CB 2.030 20.858 19.000 -0.286 0.000 1.284 277 A HN 0.601 nan 8.150 nan 0.000 0.415 278 Q N 1.295 121.145 119.800 0.082 0.000 2.325 278 Q HA 0.389 4.729 4.340 -0.001 0.000 0.270 278 Q C -0.689 175.343 176.000 0.053 0.000 1.020 278 Q CA -0.617 55.150 55.803 -0.060 0.000 0.785 278 Q CB 1.294 29.836 28.738 -0.327 0.000 1.259 278 Q HN 0.710 nan 8.270 nan 0.000 0.452 279 K N 3.335 123.714 120.400 -0.035 0.000 2.416 279 K HA 0.129 4.449 4.320 -0.001 0.000 0.283 279 K C -0.755 175.708 176.600 -0.228 0.000 1.037 279 K CA -0.300 55.780 56.287 -0.344 0.000 0.995 279 K CB 0.648 32.922 32.500 -0.377 0.000 0.938 279 K HN 0.463 nan 8.250 nan 0.000 0.475 280 V N 4.012 123.787 119.914 -0.231 0.000 2.599 280 V HA 0.339 4.458 4.120 -0.001 0.000 0.300 280 V C 0.895 176.915 176.094 -0.123 0.000 1.034 280 V CA 1.327 63.539 62.300 -0.146 0.000 1.115 280 V CB 0.443 32.192 31.823 -0.123 0.000 0.934 280 V HN 1.103 nan 8.190 nan 0.000 0.485 281 G N 0.000 108.748 108.800 -0.086 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 45.062 45.100 -0.064 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925