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 3hcd_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.705 177.584 0.201 0.000 1.274 24 A CA 0.000 52.130 52.037 0.155 0.000 0.836 24 A CB 0.000 19.022 19.000 0.037 0.000 0.831 25 S N 1.278 117.061 115.700 0.138 0.000 2.500 25 S HA 0.063 4.534 4.470 0.001 0.000 0.239 25 S C 1.961 176.631 174.600 0.117 0.000 0.989 25 S CA 1.299 59.585 58.200 0.142 0.000 0.951 25 S CB -0.266 62.991 63.200 0.095 0.000 0.759 25 S HN 1.114 nan 8.310 nan 0.000 0.523 26 A N 0.307 123.166 122.820 0.065 0.000 2.019 26 A HA -0.091 4.229 4.320 0.001 0.000 0.219 26 A C 1.653 179.222 177.584 -0.026 0.000 1.164 26 A CA 1.074 53.097 52.037 -0.023 0.000 0.644 26 A CB -0.805 18.125 19.000 -0.117 0.000 0.805 26 A HN 0.581 nan 8.150 nan 0.000 0.449 27 Y N -0.183 120.181 120.300 0.106 0.000 2.574 27 Y HA -0.125 4.425 4.550 0.000 0.000 0.294 27 Y C 2.273 178.292 175.900 0.198 0.000 1.142 27 Y CA 1.084 59.275 58.100 0.152 0.000 1.314 27 Y CB 0.183 38.698 38.460 0.092 0.000 0.991 27 Y HN 0.299 nan 8.280 nan 0.000 0.555 28 Q N 0.034 119.997 119.800 0.271 0.000 2.482 28 Q HA -0.012 4.328 4.340 0.001 0.000 0.209 28 Q C 1.080 177.181 176.000 0.168 0.000 0.961 28 Q CA 0.882 56.811 55.803 0.210 0.000 0.945 28 Q CB 0.057 28.889 28.738 0.157 0.000 1.012 28 Q HN 0.569 nan 8.270 nan 0.000 0.515 29 R N -1.410 119.188 120.500 0.162 0.000 2.476 29 R HA 0.181 4.521 4.340 0.001 0.000 0.276 29 R C -0.010 176.377 176.300 0.146 0.000 0.941 29 R CA -0.390 55.780 56.100 0.117 0.000 1.088 29 R CB 0.287 30.619 30.300 0.054 0.000 1.216 29 R HN -0.030 nan 8.270 nan 0.000 0.533 30 F N 3.593 123.583 119.950 0.066 0.000 2.590 30 F HA -0.050 4.478 4.527 0.000 0.000 0.389 30 F C 0.051 175.911 175.800 0.101 0.000 1.049 30 F CA 0.377 58.429 58.000 0.088 0.000 1.199 30 F CB 0.423 39.544 39.000 0.202 0.000 1.058 30 F HN -0.003 nan 8.300 nan 0.000 0.556 31 E N 8.558 128.584 120.200 -0.290 0.000 2.073 31 E HA 0.153 4.503 4.350 0.001 0.000 0.269 31 E C -1.943 174.510 176.600 -0.244 0.000 0.917 31 E CA -1.765 54.547 56.400 -0.148 0.000 0.757 31 E CB 1.130 30.780 29.700 -0.083 0.000 1.111 31 E HN 0.458 nan 8.360 nan 0.000 0.410 32 P HA -0.241 nan 4.420 nan 0.000 0.216 32 P C 1.171 178.513 177.300 0.070 0.000 1.157 32 P CA 1.160 64.345 63.100 0.142 0.000 0.880 32 P CB 0.267 32.098 31.700 0.217 0.000 0.791 33 R N -0.613 119.915 120.500 0.045 0.000 2.096 33 R HA -0.007 4.333 4.340 0.001 0.000 0.235 33 R C 2.208 178.513 176.300 0.009 0.000 1.127 33 R CA 1.689 57.811 56.100 0.037 0.000 0.968 33 R CB -1.790 28.545 30.300 0.058 0.000 0.861 33 R HN 0.205 nan 8.270 nan 0.000 0.440 34 A N 0.088 122.898 122.820 -0.017 0.000 1.929 34 A HA -0.155 4.165 4.320 0.001 0.000 0.216 34 A C 2.077 179.648 177.584 -0.022 0.000 1.176 34 A CA 0.856 52.875 52.037 -0.029 0.000 0.628 34 A CB -0.634 18.337 19.000 -0.050 0.000 0.816 34 A HN 0.357 nan 8.150 nan 0.000 0.444 35 Y N 0.738 120.935 120.300 -0.171 0.000 2.114 35 Y HA -0.191 4.359 4.550 0.001 0.000 0.284 35 Y C 1.951 177.847 175.900 -0.007 0.000 1.143 35 Y CA 1.980 60.026 58.100 -0.091 0.000 1.135 35 Y CB -0.416 37.976 38.460 -0.113 0.000 0.980 35 Y HN 0.209 nan 8.280 nan 0.000 0.499 36 L N 0.235 121.452 121.223 -0.010 0.000 2.013 36 L HA -0.283 4.057 4.340 0.001 0.000 0.212 36 L C 2.776 179.546 176.870 -0.167 0.000 1.073 36 L CA 2.072 56.779 54.840 -0.221 0.000 0.753 36 L CB -0.661 40.981 42.059 -0.695 0.000 0.890 36 L HN 0.192 nan 8.230 nan 0.000 0.432 37 R N 0.109 120.559 120.500 -0.084 0.000 2.120 37 R HA -0.147 4.194 4.340 0.001 0.000 0.234 37 R C 1.923 178.167 176.300 -0.094 0.000 1.123 37 R CA 1.481 57.569 56.100 -0.020 0.000 0.975 37 R CB -0.085 30.218 30.300 0.006 0.000 0.866 37 R HN 0.394 nan 8.270 nan 0.000 0.446 38 N N 0.358 118.961 118.700 -0.163 0.000 2.354 38 N HA -0.060 4.680 4.740 0.001 0.000 0.179 38 N C 0.490 175.801 175.510 -0.333 0.000 1.021 38 N CA 0.932 53.861 53.050 -0.200 0.000 0.887 38 N CB 0.072 38.459 38.487 -0.167 0.000 0.974 38 N HN 0.333 nan 8.380 nan 0.000 0.437 39 N N -1.282 117.115 118.700 -0.505 0.000 2.168 39 N HA 0.102 4.842 4.740 0.001 0.000 0.216 39 N C -0.129 174.719 175.510 -1.104 0.000 1.259 39 N CA 0.144 52.672 53.050 -0.870 0.000 0.902 39 N CB 0.655 38.374 38.487 -1.280 0.000 1.079 39 N HN 0.248 nan 8.380 nan 0.000 0.507 40 Y N 0.061 120.237 120.300 -0.206 0.000 2.672 40 Y HA 0.544 5.095 4.550 0.001 0.000 0.252 40 Y C 0.535 176.505 175.900 0.116 0.000 1.132 40 Y CA -0.540 57.532 58.100 -0.045 0.000 1.228 40 Y CB 0.858 39.181 38.460 -0.229 0.000 1.310 40 Y HN -0.087 nan 8.280 nan 0.000 0.549 41 A N 0.326 123.206 122.820 0.101 0.000 2.346 41 A HA 0.789 5.109 4.320 0.001 0.000 0.313 41 A C -2.784 174.789 177.584 -0.018 0.000 1.140 41 A CA -2.088 49.992 52.037 0.070 0.000 0.826 41 A CB 0.724 19.763 19.000 0.066 0.000 1.332 41 A HN -0.152 nan 8.150 nan 0.000 0.457 42 P HA 0.142 nan 4.420 nan 0.000 0.269 42 P C -1.689 175.567 177.300 -0.073 0.000 1.215 42 P CA -0.706 62.364 63.100 -0.049 0.000 0.780 42 P CB 0.279 31.957 31.700 -0.036 0.000 0.898 43 P HA 0.011 nan 4.420 nan 0.000 0.220 43 P C 1.050 178.292 177.300 -0.096 0.000 1.152 43 P CA 1.269 64.310 63.100 -0.097 0.000 0.812 43 P CB 0.289 31.838 31.700 -0.253 0.000 0.792 44 R N -0.161 120.253 120.500 -0.144 0.000 2.193 44 R HA 0.010 4.350 4.340 0.001 0.000 0.229 44 R C 2.324 178.561 176.300 -0.105 0.000 1.110 44 R CA 1.385 57.394 56.100 -0.152 0.000 0.988 44 R CB -0.826 29.323 30.300 -0.251 0.000 0.871 44 R HN 0.245 nan 8.270 nan 0.000 0.458 45 G N 0.353 109.115 108.800 -0.063 0.000 3.088 45 G HA2 -0.115 3.846 3.960 0.001 0.000 0.217 45 G HA3 -0.115 3.846 3.960 0.001 0.000 0.217 45 G C -0.192 174.645 174.900 -0.107 0.000 1.159 45 G CA -0.307 44.805 45.100 0.019 0.000 0.760 45 G HN 0.080 nan 8.290 nan 0.000 0.550 46 D N 1.127 121.462 120.400 -0.108 0.000 2.374 46 D HA 0.155 4.795 4.640 0.001 0.000 0.240 46 D C 1.323 177.508 176.300 -0.193 0.000 1.229 46 D CA -0.370 53.553 54.000 -0.127 0.000 0.895 46 D CB 0.585 41.353 40.800 -0.053 0.000 1.046 46 D HN 0.088 nan 8.370 nan 0.000 0.498 47 L N 2.930 123.943 121.223 -0.349 0.000 2.591 47 L HA 0.056 4.396 4.340 0.001 0.000 0.228 47 L C 2.167 178.816 176.870 -0.368 0.000 1.133 47 L CA -0.319 54.198 54.840 -0.539 0.000 0.880 47 L CB -0.108 41.291 42.059 -1.100 0.000 1.033 47 L HN 0.451 nan 8.230 nan 0.000 0.450 48 C N -0.135 119.079 119.300 -0.144 0.000 2.429 48 C HA -0.112 4.348 4.460 0.001 0.000 0.277 48 C C 1.604 176.611 174.990 0.029 0.000 1.262 48 C CA 0.329 59.352 59.018 0.009 0.000 1.733 48 C CB -0.928 26.814 27.740 0.003 0.000 2.010 48 C HN 0.526 nan 8.230 nan 0.000 0.483 49 N N 0.993 119.690 118.700 -0.004 0.000 2.411 49 N HA 0.105 4.845 4.740 0.001 0.000 0.259 49 N C -1.696 173.836 175.510 0.036 0.000 1.103 49 N CA -1.372 51.688 53.050 0.015 0.000 0.954 49 N CB 1.272 39.762 38.487 0.004 0.000 1.085 49 N HN 0.164 nan 8.380 nan 0.000 0.485 50 P HA -0.031 nan 4.420 nan 0.000 0.220 50 P C 0.353 177.722 177.300 0.116 0.000 1.148 50 P CA 0.962 64.115 63.100 0.088 0.000 0.803 50 P CB 0.368 32.117 31.700 0.081 0.000 0.782 51 N N -0.476 118.293 118.700 0.114 0.000 2.461 51 N HA 0.030 4.771 4.740 0.001 0.000 0.188 51 N C 1.153 176.807 175.510 0.239 0.000 1.134 51 N CA 0.418 53.572 53.050 0.172 0.000 0.878 51 N CB -0.249 38.307 38.487 0.115 0.000 0.972 51 N HN 0.142 nan 8.380 nan 0.000 0.456 52 G N -0.330 108.558 108.800 0.148 0.000 2.562 52 G HA2 0.207 4.167 3.960 0.001 0.000 0.275 52 G HA3 0.207 4.167 3.960 0.001 0.000 0.275 52 G C 1.108 175.969 174.900 -0.064 0.000 1.196 52 G CA -0.528 44.639 45.100 0.111 0.000 0.908 52 G HN 0.045 nan 8.290 nan 0.000 0.524 53 V N 1.437 121.228 119.914 -0.205 0.000 2.427 53 V HA -0.015 4.105 4.120 0.001 0.000 0.248 53 V C 2.562 178.543 176.094 -0.187 0.000 1.051 53 V CA 2.951 64.915 62.300 -0.559 0.000 1.048 53 V CB -0.785 30.831 31.823 -0.344 0.000 0.666 53 V HN 0.826 nan 8.190 nan 0.000 0.456 54 G N 0.063 108.813 108.800 -0.083 0.000 2.453 54 G HA2 -0.167 3.793 3.960 0.001 0.000 0.215 54 G HA3 -0.167 3.793 3.960 0.001 0.000 0.215 54 G C -0.154 174.762 174.900 0.026 0.000 1.201 54 G CA 1.103 46.213 45.100 0.017 0.000 0.784 54 G HN 0.519 nan 8.290 nan 0.000 0.545 55 P HA -0.162 nan 4.420 nan 0.000 0.216 55 P C 1.295 178.627 177.300 0.052 0.000 1.153 55 P CA 1.192 64.308 63.100 0.027 0.000 0.858 55 P CB -0.094 31.633 31.700 0.045 0.000 0.789 56 W N 1.240 122.455 121.300 -0.140 0.000 2.333 56 W HA -0.176 4.484 4.660 0.000 0.000 0.316 56 W C 2.149 178.583 176.519 -0.141 0.000 1.215 56 W CA 1.798 59.049 57.345 -0.157 0.000 1.278 56 W CB -0.589 28.664 29.460 -0.346 0.000 1.154 56 W HN -0.200 nan 8.180 nan 0.000 0.486 57 K N -0.115 120.350 120.400 0.108 0.000 2.032 57 K HA -0.218 4.103 4.320 0.001 0.000 0.209 57 K C 2.005 178.519 176.600 -0.143 0.000 1.048 57 K CA 2.053 58.330 56.287 -0.017 0.000 0.927 57 K CB -0.793 31.865 32.500 0.263 0.000 0.712 57 K HN 0.288 nan 8.250 nan 0.000 0.441 58 L N 0.360 121.579 121.223 -0.007 0.000 2.083 58 L HA -0.175 4.166 4.340 0.001 0.000 0.209 58 L C 2.591 179.387 176.870 -0.123 0.000 1.083 58 L CA 1.188 56.038 54.840 0.016 0.000 0.752 58 L CB -0.379 41.749 42.059 0.117 0.000 0.899 58 L HN 0.163 nan 8.230 nan 0.000 0.433 59 R N -0.808 119.570 120.500 -0.203 0.000 2.081 59 R HA -0.151 4.189 4.340 0.001 0.000 0.235 59 R C 2.471 178.505 176.300 -0.443 0.000 1.131 59 R CA 1.720 57.665 56.100 -0.259 0.000 0.960 59 R CB -0.583 29.573 30.300 -0.240 0.000 0.856 59 R HN 0.414 nan 8.270 nan 0.000 0.436 60 C N 0.649 119.491 119.300 -0.764 0.000 2.413 60 C HA -0.116 4.344 4.460 0.001 0.000 0.276 60 C C 2.600 176.991 174.990 -0.997 0.000 1.236 60 C CA 0.699 59.028 59.018 -1.147 0.000 1.735 60 C CB -0.922 25.639 27.740 -1.966 0.000 2.031 60 C HN 0.442 nan 8.230 nan 0.000 0.474 61 L N 0.902 121.709 121.223 -0.694 0.000 2.046 61 L HA -0.144 4.197 4.340 0.001 0.000 0.208 61 L C 2.864 179.646 176.870 -0.147 0.000 1.077 61 L CA 1.673 56.308 54.840 -0.342 0.000 0.747 61 L CB -0.741 41.281 42.059 -0.062 0.000 0.896 61 L HN 0.349 nan 8.230 nan 0.000 0.432 62 A N -0.479 122.274 122.820 -0.110 0.000 1.858 62 A HA -0.255 4.065 4.320 0.001 0.000 0.216 62 A C 2.216 179.748 177.584 -0.087 0.000 1.190 62 A CA 1.601 53.628 52.037 -0.016 0.000 0.617 62 A CB -0.570 18.420 19.000 -0.017 0.000 0.827 62 A HN 0.455 nan 8.150 nan 0.000 0.443 63 Q N -0.821 118.871 119.800 -0.179 0.000 2.152 63 Q HA -0.151 4.189 4.340 0.001 0.000 0.206 63 Q C 2.185 178.035 176.000 -0.251 0.000 0.985 63 Q CA 2.079 57.776 55.803 -0.178 0.000 0.863 63 Q CB -0.443 28.182 28.738 -0.187 0.000 0.904 63 Q HN 0.698 nan 8.270 nan 0.000 0.422 64 T N 0.299 114.609 114.554 -0.407 0.000 2.737 64 T HA -0.099 4.252 4.350 0.001 0.000 0.265 64 T C 1.402 175.648 174.700 -0.756 0.000 1.038 64 T CA 1.111 62.791 62.100 -0.699 0.000 1.144 64 T CB -0.359 68.010 68.868 -0.831 0.000 0.866 64 T HN 0.215 nan 8.240 nan 0.000 0.434 65 F N 1.497 121.179 119.950 -0.447 0.000 2.216 65 F HA 0.040 4.568 4.527 0.001 0.000 0.300 65 F C 2.603 178.159 175.800 -0.408 0.000 1.085 65 F CA 0.586 58.265 58.000 -0.535 0.000 1.326 65 F CB -0.302 38.368 39.000 -0.551 0.000 1.027 65 F HN 0.130 nan 8.300 nan 0.000 0.497 66 A N -0.095 122.681 122.820 -0.073 0.000 2.168 66 A HA -0.122 4.198 4.320 0.001 0.000 0.215 66 A C 2.180 179.748 177.584 -0.026 0.000 1.152 66 A CA 1.574 53.610 52.037 -0.001 0.000 0.716 66 A CB -1.245 17.757 19.000 0.003 0.000 0.794 66 A HN 0.418 nan 8.150 nan 0.000 0.465 67 T N -3.651 110.841 114.554 -0.103 0.000 2.915 67 T HA 0.216 4.566 4.350 0.001 0.000 0.269 67 T C 1.659 176.350 174.700 -0.014 0.000 1.071 67 T CA 1.396 63.463 62.100 -0.055 0.000 1.132 67 T CB -0.612 68.203 68.868 -0.089 0.000 0.878 67 T HN 1.663 nan 8.240 nan 0.000 0.479 68 G N 0.998 109.773 108.800 -0.041 0.000 2.148 68 G HA2 -0.268 3.692 3.960 0.001 0.000 0.254 68 G HA3 -0.268 3.692 3.960 0.001 0.000 0.254 68 G C 0.487 175.401 174.900 0.024 0.000 0.981 68 G CA 0.474 45.587 45.100 0.022 0.000 0.670 68 G HN 0.607 nan 8.290 nan 0.000 0.528 69 E N -1.091 119.102 120.200 -0.011 0.000 2.472 69 E HA 0.288 4.639 4.350 0.001 0.000 0.196 69 E C 0.540 177.123 176.600 -0.028 0.000 1.033 69 E CA 0.256 56.700 56.400 0.073 0.000 0.886 69 E CB 0.792 30.629 29.700 0.228 0.000 0.944 69 E HN 0.325 nan 8.360 nan 0.000 0.492 70 V N 2.125 121.930 119.914 -0.182 0.000 2.275 70 V HA 0.283 4.403 4.120 0.001 0.000 0.272 70 V C -0.402 175.769 176.094 0.127 0.000 1.028 70 V CA -0.444 61.773 62.300 -0.139 0.000 0.810 70 V CB 0.677 32.264 31.823 -0.393 0.000 1.043 70 V HN 0.133 nan 8.190 nan 0.000 0.453 71 S N 2.716 118.517 115.700 0.169 0.000 2.596 71 S HA 1.018 5.489 4.470 0.001 0.000 0.270 71 S C -0.314 174.226 174.600 -0.101 0.000 1.155 71 S CA -0.124 57.985 58.200 -0.152 0.000 0.827 71 S CB 2.511 65.674 63.200 -0.063 0.000 1.130 71 S HN 1.294 nan 8.310 nan 0.000 0.467 72 G N 0.455 108.992 108.800 -0.438 0.000 2.360 72 G HA2 0.414 4.374 3.960 0.001 0.000 0.276 72 G HA3 0.414 4.374 3.960 0.001 0.000 0.276 72 G C -0.469 174.383 174.900 -0.081 0.000 1.256 72 G CA -0.266 44.811 45.100 -0.039 0.000 0.890 72 G HN 0.758 nan 8.290 nan 0.000 0.486 73 R N -0.986 119.618 120.500 0.174 0.000 2.225 73 R HA 0.301 4.642 4.340 0.001 0.000 0.194 73 R C 0.866 177.338 176.300 0.287 0.000 0.949 73 R CA 1.399 57.593 56.100 0.156 0.000 1.088 73 R CB 0.395 30.749 30.300 0.091 0.000 1.106 73 R HN 0.761 nan 8.270 nan 0.000 0.566 74 T N -1.183 113.566 114.554 0.324 0.000 2.887 74 T HA 0.599 4.949 4.350 0.001 0.000 0.288 74 T C -0.670 174.084 174.700 0.090 0.000 1.021 74 T CA -0.747 61.474 62.100 0.201 0.000 1.000 74 T CB 2.091 71.018 68.868 0.098 0.000 1.034 74 T HN 0.104 nan 8.240 nan 0.000 0.467 75 L N 2.363 123.538 121.223 -0.079 0.000 2.513 75 L HA 0.729 5.070 4.340 0.001 0.000 0.261 75 L C -1.953 174.818 176.870 -0.165 0.000 0.945 75 L CA -1.120 53.535 54.840 -0.308 0.000 0.848 75 L CB 1.689 43.324 42.059 -0.707 0.000 1.334 75 L HN 0.808 nan 8.230 nan 0.000 0.407 76 I N 3.115 123.597 120.570 -0.147 0.000 2.436 76 I HA 0.330 4.501 4.170 0.001 0.000 0.289 76 I C -1.261 174.791 176.117 -0.108 0.000 1.010 76 I CA -0.503 60.739 61.300 -0.098 0.000 1.098 76 I CB 1.971 39.933 38.000 -0.065 0.000 1.266 76 I HN 0.530 nan 8.210 nan 0.000 0.434 77 D N 7.319 127.657 120.400 -0.104 0.000 2.373 77 D HA 0.315 4.955 4.640 0.001 0.000 0.227 77 D C -0.510 175.730 176.300 -0.100 0.000 1.091 77 D CA -0.352 53.579 54.000 -0.116 0.000 0.840 77 D CB 0.889 41.606 40.800 -0.138 0.000 1.060 77 D HN 0.126 nan 8.370 nan 0.000 0.502 78 I N 3.404 123.915 120.570 -0.098 0.000 2.337 78 I HA 0.298 4.469 4.170 0.001 0.000 0.291 78 I C 1.446 177.506 176.117 -0.097 0.000 1.046 78 I CA -0.277 60.969 61.300 -0.090 0.000 1.324 78 I CB 0.269 38.216 38.000 -0.089 0.000 1.409 78 I HN 0.760 nan 8.210 nan 0.000 0.494 79 G N 4.629 113.372 108.800 -0.095 0.000 2.324 79 G HA2 -0.251 3.709 3.960 0.001 0.000 0.292 79 G HA3 -0.251 3.709 3.960 0.001 0.000 0.292 79 G C 0.880 175.724 174.900 -0.093 0.000 1.079 79 G CA 0.419 45.457 45.100 -0.104 0.000 1.026 79 G HN 0.611 nan 8.290 nan 0.000 0.506 80 S N -0.373 115.270 115.700 -0.096 0.000 2.402 80 S HA 0.258 4.728 4.470 0.001 0.000 0.229 80 S C 2.482 177.037 174.600 -0.075 0.000 1.021 80 S CA 1.424 59.559 58.200 -0.107 0.000 0.974 80 S CB -0.398 62.735 63.200 -0.112 0.000 0.800 80 S HN 2.383 nan 8.310 nan 0.000 0.484 81 G N 1.962 110.716 108.800 -0.078 0.000 2.594 81 G HA2 -0.269 3.691 3.960 0.001 0.000 0.297 81 G HA3 -0.269 3.691 3.960 0.001 0.000 0.297 81 G C -2.491 172.423 174.900 0.022 0.000 1.273 81 G CA 0.195 45.262 45.100 -0.055 0.000 0.974 81 G HN 0.375 nan 8.290 nan 0.000 0.552 82 P HA 0.264 nan 4.420 nan 0.000 0.249 82 P C 0.178 177.554 177.300 0.126 0.000 1.583 82 P CA 1.088 64.273 63.100 0.142 0.000 0.988 82 P CB 0.019 31.842 31.700 0.204 0.000 1.530 83 T N -3.460 111.076 114.554 -0.031 0.000 2.893 83 T HA 0.451 4.801 4.350 0.001 0.000 0.291 83 T C 0.657 174.937 174.700 -0.699 0.000 1.028 83 T CA -0.623 61.291 62.100 -0.310 0.000 0.995 83 T CB 2.036 70.739 68.868 -0.275 0.000 1.051 83 T HN -0.157 nan 8.240 nan 0.000 0.470 84 V N 0.130 119.232 119.914 -1.353 0.000 3.612 84 V HA 0.194 4.314 4.120 0.001 0.000 0.268 84 V C 1.954 177.451 176.094 -0.994 0.000 1.365 84 V CA 0.584 62.212 62.300 -1.120 0.000 1.044 84 V CB -1.655 29.343 31.823 -1.374 0.000 0.820 84 V HN 0.941 nan 8.190 nan 0.000 0.444 85 Y N 3.185 122.778 120.300 -1.179 0.000 2.241 85 Y HA -0.223 4.327 4.550 0.001 0.000 0.286 85 Y C 2.412 178.127 175.900 -0.309 0.000 1.166 85 Y CA 1.929 59.642 58.100 -0.647 0.000 1.203 85 Y CB -0.947 37.131 38.460 -0.637 0.000 0.977 85 Y HN 0.441 nan 8.280 nan 0.000 0.529 86 Q N 1.233 120.235 119.800 -1.330 0.000 2.439 86 Q HA -0.087 4.253 4.340 0.001 0.000 0.211 86 Q C 1.273 177.058 176.000 -0.359 0.000 0.978 86 Q CA 1.554 56.859 55.803 -0.830 0.000 0.897 86 Q CB -0.466 27.765 28.738 -0.846 0.000 0.956 86 Q HN 0.743 nan 8.270 nan 0.000 0.483 87 L N -0.248 120.771 121.223 -0.339 0.000 2.858 87 L HA 0.192 4.532 4.340 0.001 0.000 0.251 87 L C 1.969 178.754 176.870 -0.141 0.000 1.149 87 L CA -0.207 54.511 54.840 -0.203 0.000 0.955 87 L CB 0.056 41.993 42.059 -0.202 0.000 1.289 87 L HN 0.024 nan 8.230 nan 0.000 0.542 88 L N -0.304 120.852 121.223 -0.112 0.000 2.043 88 L HA -0.237 4.104 4.340 0.001 0.000 0.212 88 L C 2.388 179.247 176.870 -0.017 0.000 1.075 88 L CA 1.511 56.338 54.840 -0.021 0.000 0.752 88 L CB -0.327 41.763 42.059 0.051 0.000 0.891 88 L HN 0.236 nan 8.230 nan 0.000 0.432 89 S N -1.070 114.610 115.700 -0.033 0.000 2.458 89 S HA 0.106 4.576 4.470 0.001 0.000 0.223 89 S C 2.054 176.419 174.600 -0.392 0.000 1.019 89 S CA 0.617 58.780 58.200 -0.061 0.000 0.937 89 S CB 0.201 63.462 63.200 0.102 0.000 0.788 89 S HN 0.440 nan 8.310 nan 0.000 0.511 90 A N 1.271 123.755 122.820 -0.561 0.000 1.930 90 A HA -0.137 4.183 4.320 0.001 0.000 0.217 90 A C 2.439 179.826 177.584 -0.329 0.000 1.175 90 A CA 1.506 52.940 52.037 -1.005 0.000 0.627 90 A CB -1.374 17.351 19.000 -0.459 0.000 0.815 90 A HN 0.791 nan 8.150 nan 0.000 0.443 91 C N -0.114 119.093 119.300 -0.154 0.000 2.410 91 C HA -0.043 4.417 4.460 0.001 0.000 0.281 91 C C 2.703 177.668 174.990 -0.042 0.000 1.318 91 C CA 0.991 59.986 59.018 -0.040 0.000 1.776 91 C CB -1.809 25.922 27.740 -0.014 0.000 1.942 91 C HN 0.711 nan 8.230 nan 0.000 0.508 92 S N -0.711 114.932 115.700 -0.095 0.000 2.603 92 S HA 0.034 4.504 4.470 0.001 0.000 0.220 92 S C 0.880 175.232 174.600 -0.413 0.000 0.967 92 S CA 0.769 58.843 58.200 -0.210 0.000 0.920 92 S CB -0.923 62.135 63.200 -0.238 0.000 0.773 92 S HN 0.854 nan 8.310 nan 0.000 0.529 93 H N -0.812 118.140 119.070 -0.198 0.000 3.170 93 H HA 0.480 5.036 4.556 0.001 0.000 0.264 93 H C -1.002 173.929 175.328 -0.661 0.000 1.113 93 H CA -0.238 55.590 56.048 -0.366 0.000 1.194 93 H CB 0.485 30.020 29.762 -0.378 0.000 1.553 93 H HN 0.383 nan 8.280 nan 0.000 0.538 94 F N 0.740 120.684 119.950 -0.009 0.000 2.573 94 F HA 0.200 4.727 4.527 0.000 0.000 0.316 94 F C 0.819 176.607 175.800 -0.020 0.000 1.148 94 F CA -0.951 57.050 58.000 0.002 0.000 0.940 94 F CB 1.818 40.824 39.000 0.010 0.000 1.214 94 F HN 0.098 nan 8.300 nan 0.000 0.448 95 E N 0.027 120.297 120.200 0.116 0.000 2.385 95 E HA -0.030 4.320 4.350 0.001 0.000 0.194 95 E C -0.318 176.325 176.600 0.071 0.000 1.013 95 E CA 0.426 56.862 56.400 0.060 0.000 0.866 95 E CB 0.671 30.384 29.700 0.021 0.000 0.832 95 E HN 0.416 nan 8.360 nan 0.000 0.500 96 D N 1.163 121.626 120.400 0.105 0.000 2.440 96 D HA 0.318 4.958 4.640 0.001 0.000 0.239 96 D C -1.073 175.267 176.300 0.067 0.000 1.084 96 D CA -0.513 53.531 54.000 0.073 0.000 0.843 96 D CB 0.930 41.768 40.800 0.063 0.000 1.097 96 D HN 0.068 nan 8.370 nan 0.000 0.531 97 I N 2.517 123.109 120.570 0.036 0.000 2.436 97 I HA 0.194 4.364 4.170 0.001 0.000 0.289 97 I C 0.018 176.129 176.117 -0.010 0.000 1.010 97 I CA -0.538 60.762 61.300 0.000 0.000 1.098 97 I CB 2.273 40.270 38.000 -0.005 0.000 1.266 97 I HN 0.112 nan 8.210 nan 0.000 0.434 98 T N 7.104 121.641 114.554 -0.029 0.000 2.771 98 T HA 0.571 4.921 4.350 0.001 0.000 0.281 98 T C -0.097 174.576 174.700 -0.045 0.000 0.982 98 T CA -0.515 61.568 62.100 -0.028 0.000 0.978 98 T CB 1.103 69.956 68.868 -0.026 0.000 0.930 98 T HN 0.374 nan 8.240 nan 0.000 0.447 99 M N 2.710 122.288 119.600 -0.036 0.000 2.528 99 M HA 0.604 5.085 4.480 0.001 0.000 0.318 99 M C 0.271 176.544 176.300 -0.044 0.000 1.195 99 M CA -0.742 54.528 55.300 -0.051 0.000 1.000 99 M CB 2.041 34.613 32.600 -0.045 0.000 1.615 99 M HN 0.767 nan 8.290 nan 0.000 0.469 100 T N -1.637 112.884 114.554 -0.056 0.000 2.894 100 T HA 0.750 5.100 4.350 0.001 0.000 0.309 100 T C -1.580 173.087 174.700 -0.055 0.000 1.208 100 T CA -0.819 61.252 62.100 -0.049 0.000 1.016 100 T CB 2.549 71.387 68.868 -0.049 0.000 1.192 100 T HN 0.751 nan 8.240 nan 0.000 0.491 101 D N -0.612 119.760 120.400 -0.047 0.000 2.653 101 D HA 0.429 5.070 4.640 0.001 0.000 0.258 101 D C -0.278 176.010 176.300 -0.022 0.000 1.252 101 D CA -0.683 53.287 54.000 -0.050 0.000 0.777 101 D CB 1.413 42.172 40.800 -0.068 0.000 1.339 101 D HN 0.415 nan 8.370 nan 0.000 0.422 102 F N 1.225 121.065 119.950 -0.184 0.000 2.234 102 F HA 0.389 4.917 4.527 0.001 0.000 0.296 102 F C 0.001 175.729 175.800 -0.120 0.000 1.089 102 F CA 0.671 58.571 58.000 -0.166 0.000 1.343 102 F CB 0.221 39.076 39.000 -0.241 0.000 1.040 102 F HN 0.228 nan 8.300 nan 0.000 0.498 103 L N 0.866 122.022 121.223 -0.111 0.000 2.334 103 L HA 0.202 4.542 4.340 0.001 0.000 0.277 103 L C 1.436 178.251 176.870 -0.092 0.000 1.075 103 L CA -0.359 54.406 54.840 -0.125 0.000 0.804 103 L CB 1.372 43.427 42.059 -0.006 0.000 1.174 103 L HN -0.019 nan 8.230 nan 0.000 0.438 104 E N 2.066 122.216 120.200 -0.084 0.000 2.047 104 E HA -0.171 4.180 4.350 0.001 0.000 0.191 104 E C 1.651 178.261 176.600 0.016 0.000 0.987 104 E CA 1.821 58.197 56.400 -0.039 0.000 0.799 104 E CB -0.092 29.586 29.700 -0.037 0.000 0.752 104 E HN 0.517 nan 8.360 nan 0.000 0.449 105 V N -0.308 119.635 119.914 0.048 0.000 2.453 105 V HA -0.317 3.803 4.120 0.001 0.000 0.252 105 V C 1.767 177.928 176.094 0.112 0.000 1.068 105 V CA 2.384 64.740 62.300 0.094 0.000 1.070 105 V CB -1.090 30.816 31.823 0.139 0.000 0.664 105 V HN 0.222 nan 8.190 nan 0.000 0.461 106 N N 0.220 118.977 118.700 0.096 0.000 2.173 106 N HA -0.013 4.727 4.740 0.001 0.000 0.184 106 N C 2.074 177.626 175.510 0.071 0.000 1.025 106 N CA 0.988 54.096 53.050 0.097 0.000 0.852 106 N CB -0.193 38.320 38.487 0.043 0.000 0.998 106 N HN 0.438 nan 8.380 nan 0.000 0.427 107 R N 1.079 121.600 120.500 0.036 0.000 2.117 107 R HA -0.157 4.183 4.340 0.001 0.000 0.243 107 R C 2.014 178.351 176.300 0.062 0.000 1.143 107 R CA 1.296 57.417 56.100 0.035 0.000 0.968 107 R CB -0.261 30.042 30.300 0.006 0.000 0.863 107 R HN 0.423 nan 8.270 nan 0.000 0.444 108 Q N -0.034 119.806 119.800 0.066 0.000 2.167 108 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 108 Q C 1.895 177.964 176.000 0.114 0.000 0.970 108 Q CA 1.263 57.114 55.803 0.080 0.000 0.855 108 Q CB 0.057 28.837 28.738 0.070 0.000 0.911 108 Q HN 0.222 nan 8.270 nan 0.000 0.438 109 E N 0.818 121.096 120.200 0.130 0.000 2.107 109 E HA -0.092 4.258 4.350 0.001 0.000 0.191 109 E C 1.710 178.438 176.600 0.214 0.000 0.982 109 E CA 0.671 57.173 56.400 0.170 0.000 0.809 109 E CB -0.075 29.727 29.700 0.170 0.000 0.756 109 E HN 0.262 nan 8.360 nan 0.000 0.459 110 L N -0.312 121.018 121.223 0.179 0.000 1.994 110 L HA -0.075 4.265 4.340 0.001 0.000 0.208 110 L C 2.481 179.498 176.870 0.245 0.000 1.071 110 L CA 1.338 56.301 54.840 0.205 0.000 0.745 110 L CB -1.016 41.114 42.059 0.118 0.000 0.892 110 L HN 0.364 nan 8.230 nan 0.000 0.431 111 G N -0.200 108.700 108.800 0.167 0.000 2.505 111 G HA2 -0.307 3.654 3.960 0.001 0.000 0.220 111 G HA3 -0.307 3.654 3.960 0.001 0.000 0.220 111 G C 1.718 176.713 174.900 0.158 0.000 1.145 111 G CA 0.723 45.906 45.100 0.138 0.000 0.761 111 G HN 0.300 nan 8.290 nan 0.000 0.571 112 R N -1.427 119.185 120.500 0.186 0.000 2.120 112 R HA -0.103 4.237 4.340 0.001 0.000 0.234 112 R C 2.230 178.680 176.300 0.250 0.000 1.123 112 R CA 1.349 57.563 56.100 0.189 0.000 0.975 112 R CB -0.268 30.148 30.300 0.195 0.000 0.866 112 R HN 0.626 nan 8.270 nan 0.000 0.446 113 W N 0.535 121.929 121.300 0.156 0.000 2.588 113 W HA 0.079 4.739 4.660 0.001 0.000 0.277 113 W C 1.489 178.093 176.519 0.142 0.000 1.221 113 W CA 0.362 57.823 57.345 0.193 0.000 1.355 113 W CB -0.071 29.573 29.460 0.306 0.000 1.083 113 W HN -0.117 nan 8.180 nan 0.000 0.581 114 L N 0.708 122.101 121.223 0.284 0.000 2.042 114 L HA -0.240 4.100 4.340 0.001 0.000 0.210 114 L C 2.117 178.927 176.870 -0.100 0.000 1.076 114 L CA 1.173 56.050 54.840 0.061 0.000 0.749 114 L CB -0.712 41.445 42.059 0.163 0.000 0.893 114 L HN 0.022 nan 8.230 nan 0.000 0.432 115 Q N -0.024 119.757 119.800 -0.032 0.000 2.320 115 Q HA 0.003 4.343 4.340 0.001 0.000 0.201 115 Q C 0.123 176.077 176.000 -0.077 0.000 0.910 115 Q CA 0.082 55.858 55.803 -0.046 0.000 0.946 115 Q CB 0.264 29.003 28.738 0.002 0.000 1.062 115 Q HN 0.485 nan 8.270 nan 0.000 0.503 116 E N 0.386 120.503 120.200 -0.139 0.000 2.660 116 E HA -0.231 4.119 4.350 0.001 0.000 0.260 116 E C -0.561 176.021 176.600 -0.030 0.000 1.122 116 E CA 0.534 56.857 56.400 -0.128 0.000 0.755 116 E CB -1.366 28.249 29.700 -0.143 0.000 1.345 116 E HN 0.535 nan 8.360 nan 0.000 0.421 117 E N 0.598 120.805 120.200 0.011 0.000 2.451 117 E HA 0.130 4.480 4.350 0.001 0.000 0.256 117 E C -2.156 174.475 176.600 0.052 0.000 1.294 117 E CA -1.294 55.127 56.400 0.035 0.000 1.005 117 E CB 0.191 29.922 29.700 0.051 0.000 0.990 117 E HN -0.025 nan 8.360 nan 0.000 0.505 118 P HA 0.112 nan 4.420 nan 0.000 0.275 118 P C 0.095 177.441 177.300 0.077 0.000 1.227 118 P CA 0.398 63.531 63.100 0.056 0.000 0.781 118 P CB 0.760 32.486 31.700 0.043 0.000 0.906 119 G N 1.307 110.156 108.800 0.081 0.000 2.159 119 G HA2 -0.146 3.815 3.960 0.001 0.000 0.256 119 G HA3 -0.146 3.815 3.960 0.001 0.000 0.256 119 G C 0.462 175.450 174.900 0.146 0.000 0.977 119 G CA -0.043 45.115 45.100 0.098 0.000 0.652 119 G HN 0.842 nan 8.290 nan 0.000 0.531 120 A N -0.335 122.589 122.820 0.172 0.000 2.466 120 A HA 0.571 4.891 4.320 0.001 0.000 0.238 120 A C 0.239 177.990 177.584 0.278 0.000 1.074 120 A CA 0.093 52.300 52.037 0.283 0.000 0.774 120 A CB 0.272 19.466 19.000 0.324 0.000 1.015 120 A HN 1.317 nan 8.150 nan 0.000 0.498 121 F N 1.718 121.769 119.950 0.169 0.000 2.471 121 F HA 0.244 4.772 4.527 0.000 0.000 0.353 121 F C 0.732 176.503 175.800 -0.049 0.000 1.113 121 F CA -0.246 57.718 58.000 -0.059 0.000 1.262 121 F CB 0.551 39.386 39.000 -0.274 0.000 1.146 121 F HN 0.620 nan 8.300 nan 0.000 0.578 122 N N 5.466 123.654 118.700 -0.853 0.000 2.482 122 N HA 0.021 4.762 4.740 0.001 0.000 0.242 122 N C -0.342 174.820 175.510 -0.581 0.000 1.100 122 N CA -0.141 52.608 53.050 -0.500 0.000 0.946 122 N CB -0.098 38.130 38.487 -0.431 0.000 1.227 122 N HN 0.695 nan 8.380 nan 0.000 0.508 123 W N 1.726 123.064 121.300 0.063 0.000 3.290 123 W HA 0.042 4.702 4.660 0.000 0.000 0.287 123 W C 2.170 178.774 176.519 0.141 0.000 1.288 123 W CA -0.090 57.336 57.345 0.136 0.000 1.725 123 W CB 0.106 29.543 29.460 -0.037 0.000 1.103 123 W HN 0.607 nan 8.180 nan 0.000 0.670 124 S N 0.166 115.952 115.700 0.143 0.000 2.387 124 S HA -0.318 4.153 4.470 0.001 0.000 0.230 124 S C 1.805 176.248 174.600 -0.261 0.000 1.035 124 S CA 1.432 59.488 58.200 -0.240 0.000 1.014 124 S CB -0.460 62.285 63.200 -0.759 0.000 0.836 124 S HN 0.108 nan 8.310 nan 0.000 0.466 125 M N 0.964 120.483 119.600 -0.135 0.000 2.106 125 M HA -0.007 4.474 4.480 0.001 0.000 0.259 125 M C 1.958 178.235 176.300 -0.038 0.000 1.068 125 M CA 1.494 56.719 55.300 -0.124 0.000 1.100 125 M CB -1.357 31.117 32.600 -0.209 0.000 1.351 125 M HN 0.424 nan 8.290 nan 0.000 0.404 126 Y N -0.840 119.551 120.300 0.151 0.000 2.200 126 Y HA -0.134 4.416 4.550 0.001 0.000 0.290 126 Y C 2.604 178.625 175.900 0.202 0.000 1.137 126 Y CA 1.585 59.812 58.100 0.211 0.000 1.163 126 Y CB -1.003 37.660 38.460 0.337 0.000 0.988 126 Y HN 0.199 nan 8.280 nan 0.000 0.518 127 S N 0.022 115.928 115.700 0.344 0.000 2.359 127 S HA -0.291 4.180 4.470 0.001 0.000 0.224 127 S C 1.899 176.661 174.600 0.269 0.000 1.035 127 S CA 1.727 60.121 58.200 0.324 0.000 1.018 127 S CB -0.497 62.974 63.200 0.452 0.000 0.876 127 S HN 0.528 nan 8.310 nan 0.000 0.448 128 Q N 0.175 120.058 119.800 0.138 0.000 2.061 128 Q HA -0.135 4.206 4.340 0.001 0.000 0.204 128 Q C 2.120 178.164 176.000 0.075 0.000 0.984 128 Q CA 1.444 57.299 55.803 0.086 0.000 0.846 128 Q CB -0.282 28.393 28.738 -0.104 0.000 0.902 128 Q HN 0.662 nan 8.270 nan 0.000 0.421 129 H N -0.394 118.683 119.070 0.012 0.000 2.389 129 H HA -0.013 4.544 4.556 0.000 0.000 0.299 129 H C 2.134 177.491 175.328 0.049 0.000 1.081 129 H CA 0.991 57.044 56.048 0.007 0.000 1.345 129 H CB 0.110 29.841 29.762 -0.051 0.000 1.393 129 H HN 0.330 nan 8.280 nan 0.000 0.520 130 A N 0.690 123.625 122.820 0.193 0.000 1.883 130 A HA -0.200 4.120 4.320 0.001 0.000 0.217 130 A C 2.772 180.417 177.584 0.103 0.000 1.186 130 A CA 1.690 53.813 52.037 0.145 0.000 0.624 130 A CB -1.139 17.959 19.000 0.163 0.000 0.822 130 A HN 0.492 nan 8.150 nan 0.000 0.444 131 C N -1.524 117.845 119.300 0.115 0.000 2.429 131 C HA -0.046 4.415 4.460 0.001 0.000 0.277 131 C C 2.496 177.511 174.990 0.041 0.000 1.262 131 C CA 0.973 60.046 59.018 0.090 0.000 1.733 131 C CB -1.454 26.367 27.740 0.135 0.000 2.010 131 C HN 0.605 nan 8.230 nan 0.000 0.483 132 L N 0.838 122.062 121.223 0.001 0.000 2.012 132 L HA -0.126 4.214 4.340 0.001 0.000 0.210 132 L C 2.214 179.068 176.870 -0.027 0.000 1.073 132 L CA 1.875 56.682 54.840 -0.056 0.000 0.748 132 L CB -0.758 41.182 42.059 -0.199 0.000 0.891 132 L HN 0.325 nan 8.230 nan 0.000 0.431 133 I N -1.095 119.473 120.570 -0.003 0.000 2.252 133 I HA -0.262 3.908 4.170 0.001 0.000 0.245 133 I C 2.243 178.367 176.117 0.012 0.000 1.102 133 I CA 1.067 62.372 61.300 0.009 0.000 1.385 133 I CB -0.300 37.715 38.000 0.024 0.000 1.064 133 I HN 0.295 nan 8.210 nan 0.000 0.414 134 E N 0.680 120.896 120.200 0.027 0.000 2.268 134 E HA -0.101 4.249 4.350 0.001 0.000 0.195 134 E C 1.502 178.115 176.600 0.022 0.000 0.995 134 E CA 0.701 57.120 56.400 0.031 0.000 0.836 134 E CB -0.142 29.586 29.700 0.047 0.000 0.763 134 E HN 0.600 nan 8.360 nan 0.000 0.491 135 G N 1.502 110.312 108.800 0.016 0.000 2.198 135 G HA2 -0.348 3.612 3.960 0.001 0.000 0.260 135 G HA3 -0.348 3.612 3.960 0.001 0.000 0.260 135 G C 0.561 175.468 174.900 0.011 0.000 1.025 135 G CA 0.839 45.945 45.100 0.010 0.000 0.769 135 G HN 0.260 nan 8.290 nan 0.000 0.507 136 K N -0.291 120.118 120.400 0.015 0.000 2.387 136 K HA 0.423 4.743 4.320 0.001 0.000 0.198 136 K C 1.870 178.474 176.600 0.008 0.000 1.022 136 K CA 0.325 56.617 56.287 0.009 0.000 1.128 136 K CB 0.356 32.861 32.500 0.007 0.000 0.853 136 K HN 1.190 nan 8.250 nan 0.000 0.523 137 G N 2.437 111.244 108.800 0.012 0.000 2.168 137 G HA2 -0.354 3.606 3.960 0.001 0.000 0.257 137 G HA3 -0.354 3.606 3.960 0.001 0.000 0.257 137 G C -0.149 174.760 174.900 0.014 0.000 0.997 137 G CA 0.515 45.622 45.100 0.012 0.000 0.708 137 G HN 0.502 nan 8.290 nan 0.000 0.520 138 E N 0.180 120.392 120.200 0.021 0.000 2.354 138 E HA 0.422 4.772 4.350 0.001 0.000 0.269 138 E C 1.375 178.001 176.600 0.042 0.000 1.036 138 E CA -0.357 56.056 56.400 0.021 0.000 0.876 138 E CB 0.337 30.052 29.700 0.026 0.000 1.009 138 E HN 0.682 nan 8.360 nan 0.000 0.416 139 C N 4.902 124.208 119.300 0.010 0.000 2.443 139 C HA 0.365 4.826 4.460 0.001 0.000 0.369 139 C C 1.725 176.732 174.990 0.029 0.000 1.241 139 C CA -0.723 58.293 59.018 -0.004 0.000 2.413 139 C CB -0.223 27.444 27.740 -0.121 0.000 2.451 139 C HN 1.062 nan 8.230 nan 0.000 0.595 140 W N 0.919 122.250 121.300 0.052 0.000 2.467 140 W HA 0.021 4.681 4.660 0.001 0.000 0.275 140 W C 1.411 177.986 176.519 0.093 0.000 1.239 140 W CA 0.944 58.339 57.345 0.084 0.000 1.266 140 W CB -1.176 28.349 29.460 0.109 0.000 1.112 140 W HN 0.752 nan 8.180 nan 0.000 0.576 141 Q N 1.448 120.850 119.800 -0.664 0.000 2.124 141 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 141 Q C 1.669 177.563 176.000 -0.177 0.000 0.977 141 Q CA 2.390 57.877 55.803 -0.527 0.000 0.850 141 Q CB -0.547 27.780 28.738 -0.684 0.000 0.901 141 Q HN 0.155 nan 8.270 nan 0.000 0.429 142 D N -0.136 120.187 120.400 -0.128 0.000 2.149 142 D HA -0.125 4.516 4.640 0.001 0.000 0.201 142 D C 1.670 177.975 176.300 0.009 0.000 0.972 142 D CA 0.994 54.960 54.000 -0.058 0.000 0.835 142 D CB -0.079 40.689 40.800 -0.052 0.000 0.966 142 D HN 0.071 nan 8.370 nan 0.000 0.476 143 K N 1.408 121.849 120.400 0.068 0.000 2.026 143 K HA -0.120 4.201 4.320 0.001 0.000 0.208 143 K C 1.766 178.468 176.600 0.169 0.000 1.048 143 K CA 1.306 57.666 56.287 0.122 0.000 0.929 143 K CB -0.092 32.518 32.500 0.183 0.000 0.713 143 K HN 0.089 nan 8.250 nan 0.000 0.439 144 E N -0.030 120.313 120.200 0.239 0.000 2.051 144 E HA -0.216 4.134 4.350 0.001 0.000 0.192 144 E C 2.262 178.934 176.600 0.121 0.000 0.991 144 E CA 1.136 57.721 56.400 0.309 0.000 0.799 144 E CB -0.196 29.741 29.700 0.394 0.000 0.748 144 E HN 0.300 nan 8.360 nan 0.000 0.449 145 R N 1.276 121.795 120.500 0.032 0.000 2.103 145 R HA -0.227 4.113 4.340 0.001 0.000 0.242 145 R C 2.388 178.687 176.300 -0.001 0.000 1.142 145 R CA 1.878 57.963 56.100 -0.025 0.000 0.960 145 R CB -0.091 30.179 30.300 -0.051 0.000 0.858 145 R HN 0.156 nan 8.270 nan 0.000 0.439 146 Q N -0.045 119.767 119.800 0.021 0.000 2.119 146 Q HA -0.157 4.183 4.340 0.001 0.000 0.201 146 Q C 2.070 178.095 176.000 0.042 0.000 0.972 146 Q CA 1.264 57.077 55.803 0.017 0.000 0.847 146 Q CB -0.004 28.737 28.738 0.005 0.000 0.903 146 Q HN 0.340 nan 8.270 nan 0.000 0.433 147 L N 0.881 122.159 121.223 0.092 0.000 2.005 147 L HA -0.161 4.180 4.340 0.001 0.000 0.207 147 L C 2.189 179.137 176.870 0.130 0.000 1.072 147 L CA 1.757 56.674 54.840 0.128 0.000 0.744 147 L CB -0.378 41.816 42.059 0.225 0.000 0.895 147 L HN 0.078 nan 8.230 nan 0.000 0.433 148 R N -0.426 120.138 120.500 0.108 0.000 2.091 148 R HA -0.147 4.193 4.340 0.001 0.000 0.238 148 R C 2.210 178.520 176.300 0.017 0.000 1.136 148 R CA 1.374 57.493 56.100 0.031 0.000 0.959 148 R CB -0.727 29.500 30.300 -0.122 0.000 0.856 148 R HN 0.551 nan 8.270 nan 0.000 0.437 149 A N 1.055 123.879 122.820 0.007 0.000 1.930 149 A HA -0.110 4.210 4.320 0.001 0.000 0.217 149 A C 1.965 179.557 177.584 0.013 0.000 1.175 149 A CA 1.018 53.056 52.037 0.001 0.000 0.627 149 A CB -0.186 18.809 19.000 -0.009 0.000 0.815 149 A HN 0.202 nan 8.150 nan 0.000 0.443 150 R N -0.719 119.796 120.500 0.025 0.000 2.246 150 R HA 0.113 4.453 4.340 0.001 0.000 0.199 150 R C -0.268 176.051 176.300 0.033 0.000 0.984 150 R CA 0.131 56.248 56.100 0.028 0.000 1.015 150 R CB 0.019 30.338 30.300 0.031 0.000 0.930 150 R HN 0.282 nan 8.270 nan 0.000 0.475 151 V N 3.379 123.316 119.914 0.039 0.000 2.364 151 V HA 0.004 4.125 4.120 0.001 0.000 0.252 151 V C 0.935 177.047 176.094 0.029 0.000 1.075 151 V CA 0.350 62.672 62.300 0.037 0.000 1.033 151 V CB 0.863 32.723 31.823 0.062 0.000 1.116 151 V HN 0.112 nan 8.190 nan 0.000 0.488 152 K N 4.527 124.939 120.400 0.021 0.000 2.167 152 K HA 0.075 4.396 4.320 0.001 0.000 0.203 152 K C 0.820 177.428 176.600 0.014 0.000 1.052 152 K CA 0.880 57.177 56.287 0.016 0.000 0.956 152 K CB 0.106 32.615 32.500 0.015 0.000 0.735 152 K HN 0.778 nan 8.250 nan 0.000 0.451 153 R N -1.044 119.463 120.500 0.012 0.000 2.680 153 R HA 0.460 4.800 4.340 0.001 0.000 0.269 153 R C -1.367 174.937 176.300 0.006 0.000 1.026 153 R CA -0.717 55.388 56.100 0.009 0.000 0.889 153 R CB 1.284 31.586 30.300 0.003 0.000 1.241 153 R HN -0.252 nan 8.270 nan 0.000 0.463 154 V N 3.718 123.636 119.914 0.007 0.000 2.326 154 V HA 0.386 4.506 4.120 0.001 0.000 0.281 154 V C -0.105 175.984 176.094 -0.008 0.000 1.015 154 V CA -0.655 61.647 62.300 0.002 0.000 0.823 154 V CB 1.131 32.964 31.823 0.017 0.000 1.009 154 V HN 0.526 nan 8.190 nan 0.000 0.436 155 L N 6.999 128.211 121.223 -0.018 0.000 2.331 155 L HA 0.609 4.950 4.340 0.001 0.000 0.275 155 L C -2.194 174.656 176.870 -0.034 0.000 1.022 155 L CA -2.014 52.812 54.840 -0.024 0.000 0.812 155 L CB 2.406 44.451 42.059 -0.023 0.000 1.257 155 L HN 0.343 nan 8.230 nan 0.000 0.435 156 P HA 0.276 nan 4.420 nan 0.000 0.272 156 P C -0.867 176.411 177.300 -0.036 0.000 1.223 156 P CA -0.013 63.051 63.100 -0.060 0.000 0.784 156 P CB 2.033 33.683 31.700 -0.082 0.000 0.923 157 I N 0.387 120.949 120.570 -0.012 0.000 2.984 157 I HA 0.359 4.529 4.170 0.001 0.000 0.303 157 I C -2.016 174.169 176.117 0.114 0.000 1.381 157 I CA -0.622 60.689 61.300 0.018 0.000 0.988 157 I CB 2.751 40.744 38.000 -0.012 0.000 1.307 157 I HN 0.213 nan 8.210 nan 0.000 0.460 158 D N 4.681 125.127 120.400 0.077 0.000 2.478 158 D HA 0.219 4.859 4.640 0.001 0.000 0.240 158 D C 0.456 176.718 176.300 -0.063 0.000 1.364 158 D CA -0.338 53.714 54.000 0.085 0.000 0.987 158 D CB 2.056 42.976 40.800 0.199 0.000 1.328 158 D HN 0.355 nan 8.370 nan 0.000 0.584 159 V N 2.362 122.151 119.914 -0.209 0.000 3.141 159 V HA -0.053 4.067 4.120 0.001 0.000 0.265 159 V C 1.511 177.556 176.094 -0.081 0.000 1.126 159 V CA 1.050 63.239 62.300 -0.186 0.000 1.141 159 V CB -0.713 30.953 31.823 -0.261 0.000 0.743 159 V HN 0.524 nan 8.190 nan 0.000 0.492 160 H N -0.275 118.822 119.070 0.045 0.000 2.470 160 H HA 0.185 4.741 4.556 0.001 0.000 0.289 160 H C 0.893 176.150 175.328 -0.119 0.000 1.033 160 H CA 0.613 56.709 56.048 0.080 0.000 1.331 160 H CB 0.015 29.787 29.762 0.017 0.000 1.414 160 H HN 0.485 nan 8.280 nan 0.000 0.545 161 Q N 1.423 121.168 119.800 -0.091 0.000 2.313 161 Q HA 0.052 4.392 4.340 0.001 0.000 0.266 161 Q C -1.579 174.077 176.000 -0.572 0.000 0.989 161 Q CA -1.813 53.845 55.803 -0.241 0.000 0.890 161 Q CB 0.747 29.427 28.738 -0.096 0.000 1.200 161 Q HN 0.172 nan 8.270 nan 0.000 0.396 162 P HA -0.128 nan 4.420 nan 0.000 0.223 162 P C -0.306 176.886 177.300 -0.180 0.000 1.144 162 P CA 1.319 64.131 63.100 -0.480 0.000 0.783 162 P CB 0.443 32.026 31.700 -0.197 0.000 0.771 163 Q N -1.178 118.535 119.800 -0.146 0.000 2.674 163 Q HA 0.197 4.537 4.340 0.001 0.000 0.249 163 Q C -2.054 173.908 176.000 -0.063 0.000 1.011 163 Q CA -1.811 53.950 55.803 -0.070 0.000 0.734 163 Q CB 1.412 30.122 28.738 -0.046 0.000 1.201 163 Q HN 0.077 nan 8.270 nan 0.000 0.498 164 P HA -0.176 nan 4.420 nan 0.000 0.216 164 P C 0.850 178.137 177.300 -0.023 0.000 1.150 164 P CA 1.212 64.289 63.100 -0.038 0.000 0.837 164 P CB 0.380 32.065 31.700 -0.026 0.000 0.786 165 L N -3.195 118.015 121.223 -0.022 0.000 2.375 165 L HA 0.252 4.592 4.340 0.001 0.000 0.215 165 L C 1.355 178.214 176.870 -0.018 0.000 1.108 165 L CA 0.538 55.367 54.840 -0.019 0.000 0.830 165 L CB -0.659 41.389 42.059 -0.018 0.000 0.959 165 L HN 0.144 nan 8.230 nan 0.000 0.457 166 G N -0.973 107.815 108.800 -0.020 0.000 2.396 166 G HA2 -0.068 3.892 3.960 0.001 0.000 0.254 166 G HA3 -0.068 3.892 3.960 0.001 0.000 0.254 166 G C 0.238 175.127 174.900 -0.017 0.000 1.248 166 G CA -0.152 44.937 45.100 -0.019 0.000 1.033 166 G HN 0.048 nan 8.290 nan 0.000 0.502 167 A N -0.736 122.075 122.820 -0.014 0.000 1.844 167 A HA 0.575 4.895 4.320 0.001 0.000 0.212 167 A C 1.978 179.556 177.584 -0.010 0.000 1.221 167 A CA 2.272 54.302 52.037 -0.012 0.000 0.607 167 A CB -0.559 18.434 19.000 -0.010 0.000 0.878 167 A HN 2.332 nan 8.150 nan 0.000 0.451 168 G N 1.037 109.832 108.800 -0.009 0.000 4.662 168 G HA2 0.437 4.398 3.960 0.001 0.000 0.328 168 G HA3 0.437 4.398 3.960 0.001 0.000 0.328 168 G C 0.056 174.952 174.900 -0.008 0.000 1.451 168 G CA 0.481 45.577 45.100 -0.007 0.000 1.154 168 G HN 0.619 nan 8.290 nan 0.000 0.547 169 S N 1.055 116.750 115.700 -0.008 0.000 2.565 169 S HA 0.352 4.822 4.470 0.001 0.000 0.276 169 S C -1.230 173.367 174.600 -0.006 0.000 1.326 169 S CA -0.997 57.198 58.200 -0.009 0.000 1.045 169 S CB 1.885 65.078 63.200 -0.011 0.000 0.918 169 S HN 0.089 nan 8.310 nan 0.000 0.505 170 P HA 0.135 nan 4.420 nan 0.000 0.236 170 P C 0.056 177.356 177.300 -0.001 0.000 1.172 170 P CA 0.611 63.710 63.100 -0.002 0.000 0.759 170 P CB -0.266 31.433 31.700 -0.003 0.000 0.843 171 A N 1.151 123.969 122.820 -0.003 0.000 2.354 171 A HA 0.413 4.734 4.320 0.001 0.000 0.281 171 A C -2.269 175.317 177.584 0.003 0.000 1.174 171 A CA -1.501 50.535 52.037 -0.002 0.000 0.828 171 A CB -0.477 18.518 19.000 -0.008 0.000 1.099 171 A HN 0.003 nan 8.150 nan 0.000 0.516 172 P HA 0.208 nan 4.420 nan 0.000 0.261 172 P C -0.848 176.460 177.300 0.014 0.000 1.203 172 P CA 0.646 63.754 63.100 0.015 0.000 0.767 172 P CB 0.226 31.941 31.700 0.025 0.000 0.785 173 L N 5.602 126.831 121.223 0.011 0.000 2.354 173 L HA 0.592 4.932 4.340 0.001 0.000 0.269 173 L C -1.681 175.197 176.870 0.013 0.000 1.005 173 L CA -2.029 52.817 54.840 0.010 0.000 0.819 173 L CB 1.850 43.911 42.059 0.004 0.000 1.311 173 L HN 0.278 nan 8.230 nan 0.000 0.423 174 P HA 0.374 nan 4.420 nan 0.000 0.282 174 P C -0.798 176.517 177.300 0.026 0.000 1.249 174 P CA -0.447 62.662 63.100 0.014 0.000 0.806 174 P CB 1.573 33.279 31.700 0.010 0.000 0.984 175 A N 1.813 124.646 122.820 0.021 0.000 2.406 175 A HA 0.081 4.402 4.320 0.001 0.000 0.243 175 A C 1.057 178.676 177.584 0.057 0.000 1.082 175 A CA -0.137 51.918 52.037 0.029 0.000 0.786 175 A CB -0.094 18.902 19.000 -0.006 0.000 1.029 175 A HN 0.603 nan 8.150 nan 0.000 0.495 176 D N -0.049 120.414 120.400 0.105 0.000 2.289 176 D HA 0.292 4.933 4.640 0.001 0.000 0.207 176 D C 0.534 176.947 176.300 0.187 0.000 0.966 176 D CA 1.761 55.876 54.000 0.192 0.000 0.868 176 D CB 0.230 41.248 40.800 0.363 0.000 0.943 176 D HN 0.730 nan 8.370 nan 0.000 0.514 177 A N 0.003 122.839 122.820 0.027 0.000 2.604 177 A HA 0.614 4.934 4.320 0.001 0.000 0.295 177 A C -1.578 175.938 177.584 -0.113 0.000 1.067 177 A CA -0.625 51.397 52.037 -0.024 0.000 0.683 177 A CB 1.043 19.975 19.000 -0.114 0.000 1.281 177 A HN 0.027 nan 8.150 nan 0.000 0.407 178 L N 1.195 122.393 121.223 -0.042 0.000 2.346 178 L HA 0.766 5.106 4.340 0.001 0.000 0.274 178 L C -0.894 175.933 176.870 -0.073 0.000 1.007 178 L CA -1.128 53.675 54.840 -0.063 0.000 0.818 178 L CB 2.008 44.055 42.059 -0.019 0.000 1.284 178 L HN 0.470 nan 8.230 nan 0.000 0.424 179 V N 1.301 121.159 119.914 -0.094 0.000 2.656 179 V HA 0.620 4.740 4.120 0.001 0.000 0.307 179 V C -0.449 175.581 176.094 -0.108 0.000 1.051 179 V CA -0.409 61.837 62.300 -0.089 0.000 0.893 179 V CB 1.990 33.764 31.823 -0.082 0.000 0.999 179 V HN 0.788 nan 8.190 nan 0.000 0.426 180 S N 2.921 118.553 115.700 -0.114 0.000 2.572 180 S HA 0.838 5.309 4.470 0.001 0.000 0.274 180 S C -0.964 173.546 174.600 -0.149 0.000 1.150 180 S CA 0.053 58.180 58.200 -0.121 0.000 0.944 180 S CB 1.583 64.718 63.200 -0.108 0.000 1.071 180 S HN 1.332 nan 8.310 nan 0.000 0.479 181 A N 3.073 125.809 122.820 -0.140 0.000 2.335 181 A HA 0.772 5.093 4.320 0.001 0.000 0.304 181 A C -0.197 177.365 177.584 -0.037 0.000 1.118 181 A CA -0.594 51.318 52.037 -0.209 0.000 0.757 181 A CB -0.242 18.698 19.000 -0.099 0.000 1.188 181 A HN 1.465 nan 8.150 nan 0.000 0.460 182 F N 0.371 120.333 119.950 0.020 0.000 3.100 182 F HA -0.315 4.213 4.527 0.000 0.000 0.283 182 F C 1.502 177.332 175.800 0.050 0.000 0.900 182 F CA 0.800 58.828 58.000 0.046 0.000 1.010 182 F CB -1.739 37.311 39.000 0.084 0.000 1.029 182 F HN 0.706 nan 8.300 nan 0.000 0.637 183 C N -0.053 119.318 119.300 0.118 0.000 2.992 183 C HA 0.165 4.625 4.460 0.001 0.000 0.277 183 C C 2.594 177.623 174.990 0.066 0.000 1.564 183 C CA 0.891 59.938 59.018 0.048 0.000 1.722 183 C CB -1.055 26.658 27.740 -0.044 0.000 1.895 183 C HN 0.495 nan 8.230 nan 0.000 0.701 184 L N 2.314 123.554 121.223 0.028 0.000 1.963 184 L HA -0.181 4.160 4.340 0.001 0.000 0.220 184 L C 2.851 179.894 176.870 0.289 0.000 1.076 184 L CA 2.569 57.407 54.840 -0.004 0.000 0.772 184 L CB -1.332 40.518 42.059 -0.349 0.000 0.892 184 L HN 0.601 nan 8.230 nan 0.000 0.435 185 E N 1.225 121.758 120.200 0.555 0.000 2.273 185 E HA -0.237 4.113 4.350 0.001 0.000 0.198 185 E C 1.801 178.623 176.600 0.370 0.000 1.002 185 E CA 1.651 58.370 56.400 0.532 0.000 0.828 185 E CB -0.133 29.819 29.700 0.420 0.000 0.747 185 E HN 0.516 nan 8.360 nan 0.000 0.491 186 A N 1.200 124.230 122.820 0.349 0.000 2.195 186 A HA 0.151 4.472 4.320 0.001 0.000 0.210 186 A C 2.116 179.949 177.584 0.416 0.000 1.165 186 A CA 0.664 52.953 52.037 0.420 0.000 0.806 186 A CB 0.106 19.393 19.000 0.477 0.000 0.847 186 A HN 0.271 nan 8.150 nan 0.000 0.482 187 V N -3.859 116.216 119.914 0.269 0.000 3.528 187 V HA 0.325 4.446 4.120 0.001 0.000 0.294 187 V C 0.261 176.541 176.094 0.310 0.000 1.404 187 V CA 0.138 62.570 62.300 0.220 0.000 1.065 187 V CB -0.048 31.730 31.823 -0.074 0.000 0.904 187 V HN 0.151 nan 8.190 nan 0.000 0.435 188 S N 3.229 119.110 115.700 0.301 0.000 2.437 188 S HA 0.519 4.989 4.470 0.001 0.000 0.305 188 S C -1.616 173.112 174.600 0.213 0.000 1.109 188 S CA -0.713 57.663 58.200 0.294 0.000 1.099 188 S CB 1.839 65.238 63.200 0.332 0.000 1.004 188 S HN 0.356 nan 8.310 nan 0.000 0.475 189 P HA -0.028 nan 4.420 nan 0.000 0.223 189 P C -0.163 177.195 177.300 0.097 0.000 1.151 189 P CA 1.181 64.341 63.100 0.100 0.000 0.787 189 P CB -0.167 31.563 31.700 0.050 0.000 0.788 190 D N -3.700 116.766 120.400 0.111 0.000 2.738 190 D HA 0.041 4.681 4.640 0.001 0.000 0.308 190 D C 0.859 177.225 176.300 0.109 0.000 1.311 190 D CA -0.851 53.201 54.000 0.087 0.000 0.799 190 D CB -0.083 40.753 40.800 0.059 0.000 1.332 190 D HN -0.280 nan 8.370 nan 0.000 0.441 191 L N 0.011 121.271 121.223 0.062 0.000 1.990 191 L HA -0.206 4.134 4.340 0.001 0.000 0.213 191 L C 2.339 179.290 176.870 0.135 0.000 1.072 191 L CA 2.559 57.434 54.840 0.059 0.000 0.755 191 L CB -0.781 41.279 42.059 0.002 0.000 0.889 191 L HN 0.723 nan 8.230 nan 0.000 0.432 192 A N -0.704 122.172 122.820 0.093 0.000 1.908 192 A HA -0.223 4.097 4.320 0.001 0.000 0.218 192 A C 2.355 179.999 177.584 0.100 0.000 1.181 192 A CA 2.177 54.264 52.037 0.083 0.000 0.627 192 A CB -0.655 18.377 19.000 0.053 0.000 0.818 192 A HN 0.588 nan 8.150 nan 0.000 0.445 193 S N -0.878 114.894 115.700 0.120 0.000 2.368 193 S HA -0.148 4.322 4.470 0.001 0.000 0.225 193 S C 1.691 176.392 174.600 0.168 0.000 1.030 193 S CA 1.329 59.610 58.200 0.136 0.000 0.999 193 S CB -0.643 62.643 63.200 0.143 0.000 0.844 193 S HN 0.631 nan 8.310 nan 0.000 0.459 194 F N 2.627 122.609 119.950 0.053 0.000 2.126 194 F HA -0.213 4.314 4.527 0.001 0.000 0.299 194 F C 2.611 178.412 175.800 0.001 0.000 1.096 194 F CA 1.864 59.889 58.000 0.042 0.000 1.255 194 F CB -0.429 38.598 39.000 0.044 0.000 0.997 194 F HN 0.131 nan 8.300 nan 0.000 0.479 195 Q N 0.706 120.632 119.800 0.210 0.000 2.084 195 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 195 Q C 2.249 178.191 176.000 -0.096 0.000 0.978 195 Q CA 1.857 57.703 55.803 0.072 0.000 0.844 195 Q CB -0.266 28.529 28.738 0.095 0.000 0.898 195 Q HN 0.405 nan 8.270 nan 0.000 0.426 196 R N -0.658 119.771 120.500 -0.119 0.000 2.090 196 R HA 0.065 4.405 4.340 0.001 0.000 0.228 196 R C 2.285 178.205 176.300 -0.634 0.000 1.110 196 R CA 0.882 56.790 56.100 -0.319 0.000 0.973 196 R CB -0.411 29.771 30.300 -0.197 0.000 0.869 196 R HN 0.337 nan 8.270 nan 0.000 0.440 197 A N 1.417 124.041 122.820 -0.327 0.000 1.908 197 A HA -0.192 4.128 4.320 0.001 0.000 0.218 197 A C 2.062 179.481 177.584 -0.274 0.000 1.181 197 A CA 1.215 53.106 52.037 -0.243 0.000 0.627 197 A CB -0.485 18.405 19.000 -0.184 0.000 0.818 197 A HN 0.232 nan 8.150 nan 0.000 0.445 198 L N 0.099 121.127 121.223 -0.325 0.000 2.046 198 L HA -0.162 4.178 4.340 0.001 0.000 0.208 198 L C 1.668 178.468 176.870 -0.115 0.000 1.077 198 L CA 2.461 57.161 54.840 -0.232 0.000 0.747 198 L CB -0.704 41.207 42.059 -0.247 0.000 0.896 198 L HN 0.343 nan 8.230 nan 0.000 0.432 199 D N -1.097 119.197 120.400 -0.177 0.000 2.123 199 D HA -0.216 4.424 4.640 0.001 0.000 0.196 199 D C 1.998 178.265 176.300 -0.055 0.000 0.992 199 D CA 1.879 55.802 54.000 -0.130 0.000 0.833 199 D CB -0.262 40.428 40.800 -0.184 0.000 0.954 199 D HN 0.595 nan 8.370 nan 0.000 0.455 200 H N 0.452 119.503 119.070 -0.031 0.000 2.293 200 H HA -0.048 4.508 4.556 0.001 0.000 0.300 200 H C 2.416 177.724 175.328 -0.035 0.000 1.082 200 H CA 1.199 57.228 56.048 -0.032 0.000 1.308 200 H CB -0.133 29.606 29.762 -0.037 0.000 1.375 200 H HN 0.228 nan 8.280 nan 0.000 0.495 201 I N -0.905 119.705 120.570 0.067 0.000 2.493 201 I HA -0.127 4.043 4.170 0.001 0.000 0.254 201 I C 1.673 177.814 176.117 0.040 0.000 1.160 201 I CA 1.349 62.665 61.300 0.026 0.000 1.445 201 I CB -0.337 37.651 38.000 -0.021 0.000 1.086 201 I HN 0.045 nan 8.210 nan 0.000 0.433 202 T N 1.403 115.989 114.554 0.053 0.000 2.881 202 T HA -0.153 4.198 4.350 0.001 0.000 0.270 202 T C 1.963 176.665 174.700 0.003 0.000 1.068 202 T CA 2.135 64.271 62.100 0.060 0.000 1.131 202 T CB -0.651 68.233 68.868 0.026 0.000 0.871 202 T HN 0.734 nan 8.240 nan 0.000 0.479 203 T N 0.979 115.540 114.554 0.012 0.000 2.881 203 T HA 0.031 4.381 4.350 0.001 0.000 0.270 203 T C 1.881 176.582 174.700 0.002 0.000 1.068 203 T CA 0.716 62.817 62.100 0.003 0.000 1.131 203 T CB -0.623 68.257 68.868 0.020 0.000 0.871 203 T HN 0.349 nan 8.240 nan 0.000 0.479 204 L N -0.425 120.804 121.223 0.010 0.000 2.291 204 L HA 0.298 4.638 4.340 0.001 0.000 0.214 204 L C 0.962 177.837 176.870 0.009 0.000 1.120 204 L CA -0.008 54.835 54.840 0.006 0.000 0.799 204 L CB -0.329 41.731 42.059 0.003 0.000 0.925 204 L HN 0.288 nan 8.230 nan 0.000 0.446 205 L N 1.186 122.418 121.223 0.015 0.000 2.265 205 L HA 0.224 4.564 4.340 0.001 0.000 0.288 205 L C 0.698 177.569 176.870 0.001 0.000 1.058 205 L CA -0.107 54.747 54.840 0.023 0.000 0.809 205 L CB 0.665 42.763 42.059 0.065 0.000 1.179 205 L HN 0.078 nan 8.230 nan 0.000 0.429 206 R N 6.210 126.716 120.500 0.010 0.000 2.638 206 R HA 0.116 4.456 4.340 0.001 0.000 0.268 206 R C -2.300 173.986 176.300 -0.024 0.000 1.006 206 R CA -0.941 55.159 56.100 0.000 0.000 1.088 206 R CB 0.143 30.457 30.300 0.023 0.000 0.950 206 R HN 0.460 nan 8.270 nan 0.000 0.419 207 P HA 0.027 nan 4.420 nan 0.000 0.264 207 P C 0.207 177.472 177.300 -0.059 0.000 1.193 207 P CA 1.172 64.234 63.100 -0.064 0.000 0.763 207 P CB 0.665 32.332 31.700 -0.054 0.000 0.810 208 G N 1.801 110.548 108.800 -0.089 0.000 2.179 208 G HA2 -0.175 3.786 3.960 0.001 0.000 0.260 208 G HA3 -0.175 3.786 3.960 0.001 0.000 0.260 208 G C 0.642 175.434 174.900 -0.179 0.000 0.977 208 G CA -0.099 44.937 45.100 -0.107 0.000 0.641 208 G HN 0.883 nan 8.290 nan 0.000 0.533 209 G N -0.970 107.757 108.800 -0.121 0.000 2.616 209 G HA2 0.548 4.508 3.960 0.001 0.000 0.268 209 G HA3 0.548 4.508 3.960 0.001 0.000 0.268 209 G C -0.448 174.349 174.900 -0.173 0.000 1.213 209 G CA -0.420 44.627 45.100 -0.088 0.000 0.926 209 G HN 0.421 nan 8.290 nan 0.000 0.523 210 H N -0.755 118.436 119.070 0.203 0.000 2.495 210 H HA 0.390 4.946 4.556 0.001 0.000 0.348 210 H C -0.893 174.524 175.328 0.149 0.000 1.113 210 H CA -0.509 55.682 56.048 0.239 0.000 1.195 210 H CB 2.236 32.183 29.762 0.307 0.000 1.521 210 H HN 0.307 nan 8.280 nan 0.000 0.509 211 L N 3.829 125.192 121.223 0.233 0.000 2.307 211 L HA 0.382 4.722 4.340 0.001 0.000 0.284 211 L C -1.289 175.569 176.870 -0.019 0.000 1.023 211 L CA -0.431 54.429 54.840 0.033 0.000 0.810 211 L CB 0.877 42.840 42.059 -0.160 0.000 1.231 211 L HN 0.468 nan 8.230 nan 0.000 0.423 212 L N 6.437 127.614 121.223 -0.076 0.000 2.318 212 L HA 0.468 4.808 4.340 0.001 0.000 0.277 212 L C -1.023 175.756 176.870 -0.152 0.000 1.008 212 L CA -0.596 54.155 54.840 -0.149 0.000 0.846 212 L CB 1.568 43.567 42.059 -0.101 0.000 1.220 212 L HN 0.529 nan 8.230 nan 0.000 0.423 213 L N 5.208 126.300 121.223 -0.219 0.000 2.305 213 L HA 0.606 4.947 4.340 0.001 0.000 0.284 213 L C -0.580 176.189 176.870 -0.168 0.000 1.013 213 L CA 0.053 54.816 54.840 -0.128 0.000 0.819 213 L CB 1.404 43.451 42.059 -0.019 0.000 1.227 213 L HN 0.385 nan 8.230 nan 0.000 0.417 214 I N 4.184 124.578 120.570 -0.294 0.000 2.493 214 I HA 0.837 5.008 4.170 0.001 0.000 0.298 214 I C 0.373 175.842 176.117 -1.081 0.000 0.998 214 I CA -0.451 60.507 61.300 -0.570 0.000 1.137 214 I CB 1.976 39.767 38.000 -0.349 0.000 1.310 214 I HN 0.723 nan 8.210 nan 0.000 0.445 215 G N 3.086 110.894 108.800 -1.653 0.000 2.646 215 G HA2 0.668 4.629 3.960 0.001 0.000 0.291 215 G HA3 0.668 4.629 3.960 0.001 0.000 0.291 215 G C -1.751 172.865 174.900 -0.474 0.000 1.445 215 G CA -0.630 43.760 45.100 -1.184 0.000 0.814 215 G HN 0.749 nan 8.290 nan 0.000 0.495 216 A N -0.083 122.869 122.820 0.221 0.000 2.354 216 A HA 0.745 5.065 4.320 0.001 0.000 0.269 216 A C -0.137 177.638 177.584 0.318 0.000 1.109 216 A CA -0.240 51.995 52.037 0.330 0.000 0.800 216 A CB 0.381 19.552 19.000 0.285 0.000 1.045 216 A HN 0.664 nan 8.150 nan 0.000 0.489 217 L N 1.856 123.228 121.223 0.249 0.000 2.307 217 L HA 0.375 4.715 4.340 0.001 0.000 0.284 217 L C 0.139 177.058 176.870 0.083 0.000 1.023 217 L CA -0.475 54.479 54.840 0.190 0.000 0.810 217 L CB 1.169 43.333 42.059 0.174 0.000 1.231 217 L HN 0.833 nan 8.230 nan 0.000 0.423 218 E N 1.035 121.264 120.200 0.048 0.000 2.328 218 E HA -0.254 4.097 4.350 0.001 0.000 0.233 218 E C -0.151 176.459 176.600 0.017 0.000 1.219 218 E CA 0.843 57.255 56.400 0.020 0.000 0.717 218 E CB -1.008 28.695 29.700 0.006 0.000 1.210 218 E HN 0.726 nan 8.360 nan 0.000 0.381 219 E N -0.009 120.210 120.200 0.031 0.000 2.214 219 E HA 0.408 4.758 4.350 0.001 0.000 0.274 219 E C 0.744 177.368 176.600 0.039 0.000 0.977 219 E CA 0.382 56.778 56.400 -0.006 0.000 0.827 219 E CB 0.917 30.617 29.700 0.000 0.000 1.130 219 E HN 0.081 nan 8.360 nan 0.000 0.394 220 S N 3.487 119.200 115.700 0.022 0.000 2.628 220 S HA 0.217 4.688 4.470 0.001 0.000 0.246 220 S C -0.209 174.571 174.600 0.300 0.000 1.062 220 S CA -0.779 57.522 58.200 0.168 0.000 1.028 220 S CB 0.148 63.476 63.200 0.214 0.000 0.985 220 S HN 0.614 nan 8.310 nan 0.000 0.551 221 W N 0.521 121.898 121.300 0.129 0.000 3.146 221 W HA 0.700 5.360 4.660 0.001 0.000 0.319 221 W C -2.010 174.639 176.519 0.217 0.000 1.258 221 W CA -1.635 55.780 57.345 0.118 0.000 1.189 221 W CB 0.236 29.715 29.460 0.032 0.000 1.412 221 W HN 0.178 nan 8.180 nan 0.000 0.567 222 Y N -0.187 120.261 120.300 0.248 0.000 2.609 222 Y HA 0.769 5.320 4.550 0.001 0.000 0.336 222 Y C -1.804 174.275 175.900 0.299 0.000 1.129 222 Y CA -1.773 56.401 58.100 0.124 0.000 1.040 222 Y CB 1.225 39.687 38.460 0.003 0.000 1.310 222 Y HN 0.368 nan 8.280 nan 0.000 0.460 223 L N 2.970 124.361 121.223 0.280 0.000 2.322 223 L HA 0.865 5.206 4.340 0.001 0.000 0.279 223 L C -0.116 176.816 176.870 0.103 0.000 1.036 223 L CA -1.160 53.757 54.840 0.127 0.000 0.807 223 L CB 2.009 44.175 42.059 0.179 0.000 1.226 223 L HN 0.942 nan 8.230 nan 0.000 0.433 224 A N 2.398 125.190 122.820 -0.046 0.000 3.258 224 A HA 0.670 4.990 4.320 0.001 0.000 0.318 224 A C 0.498 177.978 177.584 -0.173 0.000 0.990 224 A CA 0.137 52.083 52.037 -0.151 0.000 0.885 224 A CB 0.100 18.788 19.000 -0.521 0.000 1.090 224 A HN 1.012 nan 8.150 nan 0.000 0.479 225 G N 0.763 109.516 108.800 -0.079 0.000 2.552 225 G HA2 -0.270 3.691 3.960 0.001 0.000 0.267 225 G HA3 -0.270 3.691 3.960 0.001 0.000 0.267 225 G C 0.796 175.671 174.900 -0.042 0.000 1.174 225 G CA 0.329 45.395 45.100 -0.056 0.000 0.955 225 G HN 0.387 nan 8.290 nan 0.000 0.546 226 E N 1.428 121.606 120.200 -0.037 0.000 2.152 226 E HA 0.236 4.586 4.350 0.001 0.000 0.192 226 E C 1.805 178.380 176.600 -0.041 0.000 0.983 226 E CA 1.005 57.387 56.400 -0.030 0.000 0.818 226 E CB -0.409 29.282 29.700 -0.014 0.000 0.758 226 E HN 1.031 nan 8.360 nan 0.000 0.467 227 A N 1.864 124.653 122.820 -0.051 0.000 2.407 227 A HA 0.240 4.560 4.320 0.001 0.000 0.248 227 A C 0.460 177.977 177.584 -0.112 0.000 1.082 227 A CA -0.114 51.881 52.037 -0.071 0.000 0.785 227 A CB 0.446 19.418 19.000 -0.047 0.000 1.020 227 A HN -0.027 nan 8.150 nan 0.000 0.489 228 R N 3.249 123.668 120.500 -0.134 0.000 2.467 228 R HA 0.319 4.659 4.340 0.001 0.000 0.299 228 R C -1.736 174.453 176.300 -0.185 0.000 1.120 228 R CA -0.509 55.512 56.100 -0.131 0.000 0.940 228 R CB 0.471 30.710 30.300 -0.102 0.000 1.161 228 R HN 0.601 nan 8.270 nan 0.000 0.506 229 L N 3.100 124.124 121.223 -0.332 0.000 2.312 229 L HA 0.408 4.748 4.340 0.001 0.000 0.281 229 L C 0.838 177.647 176.870 -0.102 0.000 1.070 229 L CA -0.239 54.363 54.840 -0.397 0.000 0.805 229 L CB 1.247 42.827 42.059 -0.798 0.000 1.174 229 L HN 0.432 nan 8.230 nan 0.000 0.434 230 T N 2.628 117.185 114.554 0.004 0.000 2.909 230 T HA 0.572 4.922 4.350 0.001 0.000 0.289 230 T C -0.016 174.809 174.700 0.209 0.000 1.005 230 T CA -0.228 61.952 62.100 0.132 0.000 1.084 230 T CB 1.390 70.317 68.868 0.098 0.000 0.975 230 T HN 0.320 nan 8.240 nan 0.000 0.509 231 V N 3.096 123.153 119.914 0.238 0.000 2.709 231 V HA 0.401 4.521 4.120 0.001 0.000 0.308 231 V C -0.054 176.151 176.094 0.185 0.000 1.062 231 V CA -1.030 61.423 62.300 0.255 0.000 0.901 231 V CB 2.014 34.006 31.823 0.281 0.000 1.003 231 V HN 0.683 nan 8.190 nan 0.000 0.425 232 V N 7.360 127.377 119.914 0.171 0.000 2.415 232 V HA 0.336 4.456 4.120 0.001 0.000 0.267 232 V C -1.913 174.212 176.094 0.051 0.000 1.042 232 V CA -1.444 60.917 62.300 0.101 0.000 1.000 232 V CB 1.211 33.086 31.823 0.087 0.000 1.015 232 V HN 0.823 nan 8.190 nan 0.000 0.478 233 P HA 0.169 nan 4.420 nan 0.000 0.271 233 P C -0.536 176.734 177.300 -0.050 0.000 1.233 233 P CA 0.371 63.480 63.100 0.015 0.000 0.764 233 P CB 1.013 32.729 31.700 0.026 0.000 0.825 234 V N 1.148 121.017 119.914 -0.076 0.000 3.046 234 V HA 0.857 4.977 4.120 0.001 0.000 0.316 234 V C 0.011 176.033 176.094 -0.120 0.000 1.104 234 V CA -0.960 61.237 62.300 -0.172 0.000 1.006 234 V CB 1.790 33.387 31.823 -0.376 0.000 1.058 234 V HN 0.635 nan 8.190 nan 0.000 0.440 235 S N 0.246 115.852 115.700 -0.156 0.000 2.726 235 S HA 0.477 4.947 4.470 0.001 0.000 0.308 235 S C 0.797 175.290 174.600 -0.180 0.000 1.115 235 S CA 0.181 58.311 58.200 -0.115 0.000 0.965 235 S CB 1.678 64.827 63.200 -0.085 0.000 1.145 235 S HN 1.045 nan 8.310 nan 0.000 0.532 236 E N 0.408 120.531 120.200 -0.128 0.000 2.085 236 E HA -0.200 4.150 4.350 0.001 0.000 0.194 236 E C 1.349 177.851 176.600 -0.164 0.000 0.994 236 E CA 1.516 57.821 56.400 -0.158 0.000 0.801 236 E CB -0.110 29.558 29.700 -0.053 0.000 0.743 236 E HN 0.697 nan 8.360 nan 0.000 0.453 237 E N 0.619 120.751 120.200 -0.112 0.000 2.106 237 E HA -0.177 4.173 4.350 0.001 0.000 0.192 237 E C 1.976 178.511 176.600 -0.108 0.000 0.984 237 E CA 0.924 57.269 56.400 -0.091 0.000 0.806 237 E CB -0.189 29.475 29.700 -0.060 0.000 0.750 237 E HN 0.461 nan 8.360 nan 0.000 0.458 238 E N 0.652 120.770 120.200 -0.136 0.000 2.110 238 E HA -0.123 4.227 4.350 0.001 0.000 0.193 238 E C 2.216 178.711 176.600 -0.176 0.000 0.988 238 E CA 0.956 57.266 56.400 -0.149 0.000 0.804 238 E CB 0.052 29.640 29.700 -0.186 0.000 0.745 238 E HN 0.012 nan 8.360 nan 0.000 0.458 239 V N 1.106 120.859 119.914 -0.269 0.000 2.307 239 V HA -0.253 3.868 4.120 0.001 0.000 0.245 239 V C 2.443 178.442 176.094 -0.158 0.000 1.045 239 V CA 2.020 64.141 62.300 -0.298 0.000 1.024 239 V CB -0.450 30.945 31.823 -0.714 0.000 0.651 239 V HN 0.209 nan 8.190 nan 0.000 0.449 240 R N 0.441 120.850 120.500 -0.152 0.000 2.083 240 R HA -0.219 4.121 4.340 0.001 0.000 0.237 240 R C 2.183 178.458 176.300 -0.041 0.000 1.137 240 R CA 2.220 58.268 56.100 -0.087 0.000 0.951 240 R CB -0.325 29.931 30.300 -0.073 0.000 0.851 240 R HN 0.610 nan 8.270 nan 0.000 0.434 241 E N -0.027 120.149 120.200 -0.040 0.000 2.110 241 E HA -0.178 4.172 4.350 0.001 0.000 0.193 241 E C 1.954 178.562 176.600 0.015 0.000 0.988 241 E CA 1.239 57.630 56.400 -0.015 0.000 0.804 241 E CB -0.119 29.568 29.700 -0.021 0.000 0.745 241 E HN 0.546 nan 8.360 nan 0.000 0.458 242 A N 0.759 123.598 122.820 0.032 0.000 1.968 242 A HA -0.090 4.230 4.320 0.001 0.000 0.217 242 A C 2.109 179.752 177.584 0.097 0.000 1.169 242 A CA 0.786 52.880 52.037 0.095 0.000 0.638 242 A CB -0.357 18.774 19.000 0.219 0.000 0.812 242 A HN 0.117 nan 8.150 nan 0.000 0.446 243 L N -0.769 120.494 121.223 0.067 0.000 2.072 243 L HA -0.116 4.225 4.340 0.001 0.000 0.205 243 L C 2.509 179.486 176.870 0.179 0.000 1.079 243 L CA 0.805 55.704 54.840 0.098 0.000 0.752 243 L CB -0.465 41.570 42.059 -0.041 0.000 0.906 243 L HN 0.226 nan 8.230 nan 0.000 0.436 244 V N -0.049 119.915 119.914 0.083 0.000 2.287 244 V HA -0.336 3.785 4.120 0.001 0.000 0.248 244 V C 2.647 178.768 176.094 0.045 0.000 1.053 244 V CA 2.039 64.373 62.300 0.058 0.000 1.027 244 V CB -0.654 31.180 31.823 0.019 0.000 0.646 244 V HN 0.433 nan 8.190 nan 0.000 0.447 245 R N 0.153 120.679 120.500 0.042 0.000 2.091 245 R HA -0.163 4.177 4.340 0.001 0.000 0.238 245 R C 2.251 178.560 176.300 0.016 0.000 1.136 245 R CA 1.916 58.030 56.100 0.024 0.000 0.959 245 R CB -0.325 29.993 30.300 0.029 0.000 0.856 245 R HN 0.478 nan 8.270 nan 0.000 0.437 246 S N -1.098 114.634 115.700 0.054 0.000 2.607 246 S HA 0.114 4.585 4.470 0.001 0.000 0.224 246 S C 0.777 175.308 174.600 -0.115 0.000 0.969 246 S CA 0.782 58.993 58.200 0.019 0.000 0.927 246 S CB 0.779 64.066 63.200 0.145 0.000 0.772 246 S HN 0.724 nan 8.310 nan 0.000 0.533 247 G N 0.449 109.194 108.800 -0.091 0.000 2.167 247 G HA2 -0.216 3.745 3.960 0.001 0.000 0.194 247 G HA3 -0.216 3.745 3.960 0.001 0.000 0.194 247 G C -0.372 174.360 174.900 -0.281 0.000 1.027 247 G CA -0.577 44.411 45.100 -0.186 0.000 0.717 247 G HN 0.438 nan 8.290 nan 0.000 0.501 248 Y N -0.142 120.127 120.300 -0.051 0.000 2.420 248 Y HA 0.603 5.153 4.550 0.001 0.000 0.334 248 Y C 0.715 176.571 175.900 -0.073 0.000 1.094 248 Y CA -0.836 57.227 58.100 -0.062 0.000 1.126 248 Y CB 1.427 39.852 38.460 -0.058 0.000 1.217 248 Y HN 0.091 nan 8.280 nan 0.000 0.462 249 K N 2.323 122.772 120.400 0.082 0.000 2.276 249 K HA 0.414 4.734 4.320 0.001 0.000 0.285 249 K C -1.300 175.273 176.600 -0.046 0.000 1.062 249 K CA -0.400 55.882 56.287 -0.008 0.000 0.918 249 K CB 0.560 33.026 32.500 -0.057 0.000 1.055 249 K HN 0.517 nan 8.250 nan 0.000 0.477 250 V N 7.021 126.894 119.914 -0.069 0.000 2.397 250 V HA 0.084 4.205 4.120 0.001 0.000 0.262 250 V C 1.300 177.272 176.094 -0.204 0.000 1.047 250 V CA -0.268 61.958 62.300 -0.124 0.000 1.003 250 V CB 0.664 32.437 31.823 -0.082 0.000 1.037 250 V HN 0.794 nan 8.190 nan 0.000 0.480 251 R N 2.548 122.822 120.500 -0.377 0.000 2.161 251 R HA 0.162 4.503 4.340 0.001 0.000 0.213 251 R C 0.126 176.250 176.300 -0.295 0.000 1.055 251 R CA 0.417 56.179 56.100 -0.563 0.000 0.996 251 R CB 0.113 29.539 30.300 -1.456 0.000 0.901 251 R HN 0.793 nan 8.270 nan 0.000 0.456 252 D N -0.844 119.489 120.400 -0.113 0.000 2.836 252 D HA 0.313 4.953 4.640 0.001 0.000 0.215 252 D C -2.101 174.242 176.300 0.073 0.000 1.255 252 D CA -0.525 53.526 54.000 0.085 0.000 0.822 252 D CB 1.260 42.258 40.800 0.330 0.000 1.656 252 D HN -0.169 nan 8.370 nan 0.000 0.511 253 L N 3.077 124.368 121.223 0.113 0.000 2.476 253 L HA 0.647 4.987 4.340 0.001 0.000 0.269 253 L C -1.574 175.436 176.870 0.235 0.000 0.965 253 L CA -0.175 54.744 54.840 0.132 0.000 0.845 253 L CB 1.544 43.632 42.059 0.048 0.000 1.259 253 L HN 0.535 nan 8.230 nan 0.000 0.403 254 R N 2.609 123.340 120.500 0.386 0.000 2.795 254 R HA 0.811 5.152 4.340 0.001 0.000 0.275 254 R C -1.132 175.533 176.300 0.609 0.000 0.981 254 R CA -0.902 55.487 56.100 0.482 0.000 0.917 254 R CB 2.574 33.203 30.300 0.549 0.000 1.202 254 R HN 0.596 nan 8.270 nan 0.000 0.469 255 T N 1.500 116.340 114.554 0.476 0.000 2.861 255 T HA 0.324 4.674 4.350 0.001 0.000 0.287 255 T C -1.661 173.031 174.700 -0.014 0.000 1.003 255 T CA -0.511 61.744 62.100 0.258 0.000 0.977 255 T CB 1.013 69.965 68.868 0.141 0.000 0.996 255 T HN 0.405 nan 8.240 nan 0.000 0.448 256 Y N 3.639 123.569 120.300 -0.617 0.000 2.341 256 Y HA 0.655 5.205 4.550 0.001 0.000 0.338 256 Y C -0.798 174.845 175.900 -0.427 0.000 0.965 256 Y CA -1.141 56.426 58.100 -0.888 0.000 1.108 256 Y CB 0.647 37.975 38.460 -1.885 0.000 1.180 256 Y HN 0.565 nan 8.280 nan 0.000 0.458 257 I N 7.268 127.386 120.570 -0.754 0.000 2.365 257 I HA 0.165 4.335 4.170 0.001 0.000 0.291 257 I C -0.171 175.526 176.117 -0.699 0.000 1.004 257 I CA -0.723 60.266 61.300 -0.519 0.000 1.311 257 I CB 1.265 39.058 38.000 -0.345 0.000 1.401 257 I HN 0.649 nan 8.210 nan 0.000 0.491 258 M N 10.167 129.573 119.600 -0.323 0.000 2.292 258 M HA 0.266 4.746 4.480 0.001 0.000 0.342 258 M C -2.281 173.922 176.300 -0.162 0.000 1.538 258 M CA -1.657 53.540 55.300 -0.172 0.000 1.163 258 M CB -0.082 32.487 32.600 -0.053 0.000 1.823 258 M HN 0.165 nan 8.290 nan 0.000 0.462 259 P HA 0.113 nan 4.420 nan 0.000 0.269 259 P C -0.054 177.232 177.300 -0.023 0.000 1.215 259 P CA -0.009 63.047 63.100 -0.073 0.000 0.780 259 P CB 0.404 32.103 31.700 -0.002 0.000 0.898 260 A N 1.972 124.787 122.820 -0.009 0.000 1.948 260 A HA -0.277 4.043 4.320 0.001 0.000 0.220 260 A C 2.078 179.677 177.584 0.024 0.000 1.177 260 A CA 2.284 54.322 52.037 0.002 0.000 0.636 260 A CB -1.819 17.186 19.000 0.009 0.000 0.815 260 A HN 0.785 nan 8.150 nan 0.000 0.449 261 H N -0.619 118.432 119.070 -0.032 0.000 2.491 261 H HA 0.145 4.702 4.556 0.001 0.000 0.290 261 H C 1.161 176.470 175.328 -0.031 0.000 1.050 261 H CA 1.332 57.364 56.048 -0.027 0.000 1.309 261 H CB -0.151 29.598 29.762 -0.021 0.000 1.392 261 H HN 0.384 nan 8.280 nan 0.000 0.554 262 L N 0.448 121.591 121.223 -0.134 0.000 2.700 262 L HA 0.203 4.543 4.340 0.001 0.000 0.234 262 L C -0.065 176.717 176.870 -0.147 0.000 1.156 262 L CA -0.028 54.702 54.840 -0.184 0.000 0.946 262 L CB 0.167 42.186 42.059 -0.067 0.000 1.216 262 L HN 0.231 nan 8.230 nan 0.000 0.493 263 Q N 0.747 120.476 119.800 -0.117 0.000 2.349 263 Q HA 0.157 4.497 4.340 0.001 0.000 0.254 263 Q C 0.753 176.695 176.000 -0.097 0.000 0.980 263 Q CA -0.053 55.689 55.803 -0.101 0.000 0.924 263 Q CB 1.105 29.803 28.738 -0.067 0.000 1.209 263 Q HN 0.160 nan 8.270 nan 0.000 0.445 264 T N -1.750 112.745 114.554 -0.099 0.000 3.111 264 T HA 0.342 4.693 4.350 0.001 0.000 0.284 264 T C 1.130 175.815 174.700 -0.025 0.000 0.983 264 T CA 0.173 62.225 62.100 -0.081 0.000 0.900 264 T CB 0.605 69.404 68.868 -0.116 0.000 1.132 264 T HN 0.786 nan 8.240 nan 0.000 0.531 265 G N 1.518 110.327 108.800 0.016 0.000 2.199 265 G HA2 -0.342 3.618 3.960 0.001 0.000 0.254 265 G HA3 -0.342 3.618 3.960 0.001 0.000 0.254 265 G C 0.937 175.943 174.900 0.177 0.000 0.982 265 G CA 0.561 45.730 45.100 0.115 0.000 0.632 265 G HN 1.406 nan 8.290 nan 0.000 0.529 266 V N -1.351 118.596 119.914 0.054 0.000 3.541 266 V HA 0.516 4.637 4.120 0.001 0.000 0.267 266 V C 0.394 176.467 176.094 -0.036 0.000 1.213 266 V CA 1.518 63.862 62.300 0.073 0.000 1.149 266 V CB -0.416 31.393 31.823 -0.024 0.000 0.822 266 V HN 1.027 nan 8.190 nan 0.000 0.462 267 D N -0.733 119.434 120.400 -0.390 0.000 2.893 267 D HA 0.188 4.829 4.640 0.001 0.000 0.346 267 D C -0.823 174.839 176.300 -1.064 0.000 1.402 267 D CA 0.262 53.580 54.000 -1.138 0.000 0.815 267 D CB -0.094 40.383 40.800 -0.538 0.000 1.403 267 D HN 0.150 nan 8.370 nan 0.000 0.484 268 D N -0.350 119.425 120.400 -1.042 0.000 2.673 268 D HA 0.183 4.823 4.640 0.001 0.000 0.278 268 D C -0.100 176.028 176.300 -0.286 0.000 1.393 268 D CA -0.384 53.320 54.000 -0.493 0.000 0.805 268 D CB -0.134 40.489 40.800 -0.295 0.000 1.110 268 D HN 0.309 nan 8.370 nan 0.000 0.476 269 V N 1.249 120.998 119.914 -0.275 0.000 2.720 269 V HA -0.049 4.072 4.120 0.001 0.000 0.307 269 V C 0.974 177.012 176.094 -0.093 0.000 1.071 269 V CA 0.592 62.806 62.300 -0.144 0.000 1.199 269 V CB 0.928 32.672 31.823 -0.132 0.000 0.900 269 V HN 0.095 nan 8.190 nan 0.000 0.494 270 K N 4.739 125.111 120.400 -0.047 0.000 2.244 270 K HA 0.354 4.674 4.320 0.001 0.000 0.200 270 K C 0.553 177.126 176.600 -0.044 0.000 1.052 270 K CA 1.052 57.313 56.287 -0.044 0.000 0.980 270 K CB 0.574 33.057 32.500 -0.028 0.000 0.838 270 K HN 0.834 nan 8.250 nan 0.000 0.481 271 G N -0.076 108.723 108.800 -0.003 0.000 2.645 271 G HA2 0.505 4.465 3.960 0.001 0.000 0.292 271 G HA3 0.505 4.465 3.960 0.001 0.000 0.292 271 G C -1.633 173.321 174.900 0.091 0.000 1.415 271 G CA -0.474 44.628 45.100 0.004 0.000 0.785 271 G HN -0.143 nan 8.290 nan 0.000 0.483 272 V N 0.360 120.326 119.914 0.087 0.000 2.709 272 V HA 0.693 4.813 4.120 0.001 0.000 0.308 272 V C -0.845 175.339 176.094 0.151 0.000 1.062 272 V CA -0.697 61.675 62.300 0.120 0.000 0.901 272 V CB 1.411 33.310 31.823 0.127 0.000 1.003 272 V HN 0.863 nan 8.190 nan 0.000 0.425 273 F N 3.238 123.306 119.950 0.197 0.000 2.507 273 F HA 0.897 5.425 4.527 0.000 0.000 0.327 273 F C -1.236 174.835 175.800 0.451 0.000 1.068 273 F CA -1.533 56.647 58.000 0.300 0.000 0.965 273 F CB 1.529 40.622 39.000 0.155 0.000 1.192 273 F HN 0.399 nan 8.300 nan 0.000 0.476 274 F N 2.334 122.625 119.950 0.567 0.000 2.539 274 F HA 0.822 5.349 4.527 0.000 0.000 0.318 274 F C -1.351 174.638 175.800 0.316 0.000 1.135 274 F CA -1.091 57.076 58.000 0.279 0.000 0.915 274 F CB 1.397 40.424 39.000 0.045 0.000 1.176 274 F HN 0.940 nan 8.300 nan 0.000 0.440 275 A N 5.229 127.709 122.820 -0.568 0.000 2.355 275 A HA 0.608 4.929 4.320 0.001 0.000 0.317 275 A C -2.370 174.786 177.584 -0.713 0.000 1.094 275 A CA -0.476 51.274 52.037 -0.479 0.000 0.764 275 A CB 0.717 19.644 19.000 -0.121 0.000 1.230 275 A HN 0.848 nan 8.150 nan 0.000 0.448 276 W N 3.373 124.295 121.300 -0.630 0.000 2.296 276 W HA 0.677 5.338 4.660 0.000 0.000 0.316 276 W C -0.541 175.860 176.519 -0.197 0.000 1.022 276 W CA -1.288 55.820 57.345 -0.395 0.000 1.324 276 W CB 0.782 30.109 29.460 -0.223 0.000 1.227 276 W HN 0.923 nan 8.180 nan 0.000 0.409 277 A N 5.019 127.849 122.820 0.015 0.000 2.355 277 A HA 0.694 5.014 4.320 0.001 0.000 0.324 277 A C -1.212 176.438 177.584 0.110 0.000 1.117 277 A CA -0.736 51.231 52.037 -0.116 0.000 0.785 277 A CB 1.720 20.476 19.000 -0.407 0.000 1.254 277 A HN 0.615 nan 8.150 nan 0.000 0.453 278 Q N 1.275 121.154 119.800 0.131 0.000 2.330 278 Q HA 0.380 4.721 4.340 0.001 0.000 0.269 278 Q C -0.697 175.392 176.000 0.149 0.000 1.022 278 Q CA -0.608 55.268 55.803 0.123 0.000 0.796 278 Q CB 1.219 29.931 28.738 -0.044 0.000 1.271 278 Q HN 0.692 nan 8.270 nan 0.000 0.450 279 K N 3.037 123.469 120.400 0.053 0.000 2.412 279 K HA 0.199 4.519 4.320 0.001 0.000 0.284 279 K C -0.910 175.594 176.600 -0.160 0.000 1.046 279 K CA -0.129 56.029 56.287 -0.215 0.000 0.999 279 K CB 0.691 33.047 32.500 -0.240 0.000 0.941 279 K HN 0.466 nan 8.250 nan 0.000 0.474 280 V N 0.000 119.813 119.914 -0.168 0.000 2.409 280 V HA 0.000 4.120 4.120 0.001 0.000 0.244 280 V CA 0.000 62.234 62.300 -0.110 0.000 1.235 280 V CB 0.000 31.775 31.823 -0.079 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556