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 2a6d_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVRAGSSVKM ScKASGYTFT SYGINWVKQR PGQGLEWIGY DATA SEQUENCE INPGNGYTKY NEKFKGKTTL TVDKSSSTAY MQLRSLTSED SAVYFcARSV DATA SEQUENCE YYGGSYYFDY WGQGTTLTVS SAKTTPPSVY PLAPGSXXXT NSMVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSPRPSET DATA SEQUENCE VTcNVAHPAS STKVDKKIVP RD 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.536 176.600 -0.106 0.000 1.382 1 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 1 E CB 0.000 29.663 29.700 -0.063 0.000 0.812 2 V N 1.964 121.771 119.914 -0.178 0.000 3.061 2 V HA 0.124 4.238 4.120 -0.012 0.000 0.306 2 V C 0.434 176.347 176.094 -0.303 0.000 1.118 2 V CA 0.699 62.872 62.300 -0.212 0.000 1.231 2 V CB 0.650 32.260 31.823 -0.355 0.000 0.956 2 V HN 0.701 nan 8.190 nan 0.000 0.499 3 Q N 2.769 122.490 119.800 -0.132 0.000 2.468 3 Q HA 0.501 4.834 4.340 -0.012 0.000 0.263 3 Q C -1.974 174.017 176.000 -0.015 0.000 0.979 3 Q CA -0.411 55.327 55.803 -0.109 0.000 0.932 3 Q CB 1.418 30.107 28.738 -0.082 0.000 1.462 3 Q HN 0.617 nan 8.270 nan 0.000 0.403 4 L N 3.671 124.882 121.223 -0.020 0.000 2.366 4 L HA 0.524 4.858 4.340 -0.012 0.000 0.266 4 L C -0.575 176.291 176.870 -0.006 0.000 1.010 4 L CA -0.626 54.210 54.840 -0.006 0.000 0.879 4 L CB 1.748 43.793 42.059 -0.022 0.000 1.228 4 L HN 0.598 nan 8.230 nan 0.000 0.439 5 Q N 3.062 122.855 119.800 -0.012 0.000 2.314 5 Q HA 0.280 4.613 4.340 -0.012 0.000 0.257 5 Q C -0.525 175.483 176.000 0.014 0.000 0.975 5 Q CA -0.165 55.640 55.803 0.003 0.000 0.933 5 Q CB 1.340 30.075 28.738 -0.004 0.000 1.195 5 Q HN 0.459 nan 8.270 nan 0.000 0.426 6 Q N 0.816 120.637 119.800 0.036 0.000 2.256 6 Q HA 0.363 4.696 4.340 -0.012 0.000 0.232 6 Q C -0.099 175.943 176.000 0.071 0.000 0.965 6 Q CA -0.459 55.383 55.803 0.066 0.000 0.908 6 Q CB 1.141 29.926 28.738 0.079 0.000 1.209 6 Q HN 0.543 nan 8.270 nan 0.000 0.489 7 S N -0.089 115.670 115.700 0.098 0.000 2.606 7 S HA 0.248 4.711 4.470 -0.012 0.000 0.257 7 S C 0.353 174.990 174.600 0.062 0.000 1.327 7 S CA -0.370 57.880 58.200 0.083 0.000 0.984 7 S CB 0.351 63.611 63.200 0.099 0.000 0.941 7 S HN 0.677 nan 8.310 nan 0.000 0.576 8 G N -0.280 108.548 108.800 0.047 0.000 2.572 8 G HA2 0.523 4.476 3.960 -0.012 0.000 0.261 8 G HA3 0.523 4.476 3.960 -0.012 0.000 0.261 8 G C 0.000 174.924 174.900 0.040 0.000 1.197 8 G CA -0.367 44.753 45.100 0.034 0.000 0.870 8 G HN 0.931 nan 8.290 nan 0.000 0.548 9 A N 0.104 122.944 122.820 0.033 0.000 2.507 9 A HA 0.451 4.764 4.320 -0.012 0.000 0.235 9 A C 0.335 177.948 177.584 0.047 0.000 1.070 9 A CA 0.317 52.379 52.037 0.042 0.000 0.768 9 A CB 0.217 19.234 19.000 0.028 0.000 1.011 9 A HN 0.570 nan 8.150 nan 0.000 0.502 10 E N 0.019 120.258 120.200 0.065 0.000 2.272 10 E HA 0.420 4.763 4.350 -0.012 0.000 0.269 10 E C -1.659 174.995 176.600 0.090 0.000 0.877 10 E CA -0.736 55.703 56.400 0.065 0.000 0.755 10 E CB 1.974 31.705 29.700 0.052 0.000 1.192 10 E HN 0.521 nan 8.360 nan 0.000 0.422 11 L N 3.427 124.707 121.223 0.096 0.000 2.318 11 L HA 0.484 4.817 4.340 -0.012 0.000 0.277 11 L C -1.111 175.823 176.870 0.106 0.000 1.008 11 L CA -0.843 54.080 54.840 0.139 0.000 0.846 11 L CB 1.277 43.449 42.059 0.189 0.000 1.220 11 L HN 0.274 nan 8.230 nan 0.000 0.423 12 V N 2.393 122.362 119.914 0.090 0.000 2.686 12 V HA 0.637 4.750 4.120 -0.012 0.000 0.306 12 V C 0.058 176.177 176.094 0.042 0.000 1.065 12 V CA -0.899 61.434 62.300 0.055 0.000 0.894 12 V CB 1.592 33.435 31.823 0.033 0.000 1.004 12 V HN 0.879 nan 8.190 nan 0.000 0.424 13 R N 2.774 123.288 120.500 0.023 0.000 2.638 13 R HA 0.384 4.717 4.340 -0.012 0.000 0.268 13 R C 0.733 177.035 176.300 0.003 0.000 1.006 13 R CA 0.860 56.963 56.100 0.005 0.000 1.088 13 R CB 1.108 31.407 30.300 -0.003 0.000 0.950 13 R HN 1.242 nan 8.270 nan 0.000 0.419 14 A N 1.869 124.688 122.820 -0.002 0.000 2.492 14 A HA 0.324 4.638 4.320 -0.012 0.000 0.236 14 A C 1.429 179.010 177.584 -0.005 0.000 1.078 14 A CA 0.703 52.741 52.037 0.001 0.000 0.773 14 A CB -0.204 18.794 19.000 -0.004 0.000 1.023 14 A HN 0.970 nan 8.150 nan 0.000 0.504 15 G N -0.007 108.791 108.800 -0.004 0.000 2.353 15 G HA2 -0.316 3.637 3.960 -0.012 0.000 0.258 15 G HA3 -0.316 3.637 3.960 -0.012 0.000 0.258 15 G C 1.294 176.185 174.900 -0.014 0.000 1.013 15 G CA 1.479 46.573 45.100 -0.010 0.000 0.622 15 G HN 1.386 nan 8.290 nan 0.000 0.535 16 S N -0.167 115.525 115.700 -0.013 0.000 2.136 16 S HA 0.657 5.120 4.470 -0.012 0.000 0.205 16 S C 0.824 175.409 174.600 -0.025 0.000 1.346 16 S CA 1.572 59.762 58.200 -0.017 0.000 1.084 16 S CB 0.213 63.406 63.200 -0.012 0.000 0.767 16 S HN 2.159 nan 8.310 nan 0.000 0.423 17 S N -1.503 114.179 115.700 -0.030 0.000 2.597 17 S HA 0.582 5.045 4.470 -0.012 0.000 0.274 17 S C -1.340 173.226 174.600 -0.056 0.000 1.132 17 S CA -0.671 57.500 58.200 -0.048 0.000 0.835 17 S CB 1.012 64.176 63.200 -0.060 0.000 1.092 17 S HN 0.898 nan 8.310 nan 0.000 0.457 18 V N 0.599 120.464 119.914 -0.082 0.000 3.049 18 V HA 0.782 4.895 4.120 -0.012 0.000 0.309 18 V C -1.571 174.443 176.094 -0.132 0.000 1.148 18 V CA -0.620 61.627 62.300 -0.088 0.000 0.990 18 V CB 2.170 33.955 31.823 -0.064 0.000 1.039 18 V HN 1.087 nan 8.190 nan 0.000 0.430 19 K N 5.904 126.230 120.400 -0.124 0.000 2.323 19 K HA 0.748 5.061 4.320 -0.012 0.000 0.259 19 K C -0.849 175.696 176.600 -0.092 0.000 0.947 19 K CA -0.688 55.508 56.287 -0.152 0.000 0.819 19 K CB 1.557 33.938 32.500 -0.198 0.000 1.109 19 K HN 0.802 nan 8.250 nan 0.000 0.429 20 M N 0.800 120.357 119.600 -0.071 0.000 2.395 20 M HA 0.480 4.953 4.480 -0.012 0.000 0.307 20 M C -0.766 175.678 176.300 0.240 0.000 1.091 20 M CA -0.728 54.605 55.300 0.055 0.000 0.919 20 M CB 1.967 34.589 32.600 0.036 0.000 1.662 20 M HN 0.298 nan 8.290 nan 0.000 0.440 21 S N 1.295 117.195 115.700 0.333 0.000 2.693 21 S HA 0.683 5.146 4.470 -0.012 0.000 0.276 21 S C -0.526 174.259 174.600 0.308 0.000 1.192 21 S CA -0.788 57.658 58.200 0.411 0.000 0.994 21 S CB 1.812 65.244 63.200 0.385 0.000 1.012 21 S HN 0.923 nan 8.310 nan 0.000 0.550 22 c N 1.886 120.582 118.600 0.161 0.000 3.296 22 c HA 0.472 5.035 4.570 -0.012 0.000 0.317 22 c C -0.503 173.540 174.090 -0.079 0.000 1.040 22 c CA -0.724 55.623 56.329 0.029 0.000 1.352 22 c CB -0.920 41.534 42.510 -0.093 0.000 1.797 22 c HN 1.002 nan 8.230 nan 0.000 0.552 23 K N 3.640 123.985 120.400 -0.091 0.000 2.297 23 K HA 0.689 5.002 4.320 -0.012 0.000 0.286 23 K C 0.365 176.884 176.600 -0.136 0.000 1.053 23 K CA 0.135 56.319 56.287 -0.172 0.000 0.940 23 K CB 1.089 33.511 32.500 -0.130 0.000 1.019 23 K HN 0.821 nan 8.250 nan 0.000 0.475 24 A N 2.553 125.248 122.820 -0.208 0.000 2.256 24 A HA 0.679 4.992 4.320 -0.012 0.000 0.318 24 A C -0.716 176.833 177.584 -0.058 0.000 1.103 24 A CA -0.309 51.713 52.037 -0.026 0.000 0.860 24 A CB 1.083 20.178 19.000 0.157 0.000 1.182 24 A HN 0.847 nan 8.150 nan 0.000 0.501 25 S N -1.818 113.948 115.700 0.110 0.000 2.595 25 S HA 0.547 5.010 4.470 -0.012 0.000 0.270 25 S C 0.174 174.894 174.600 0.199 0.000 1.145 25 S CA 0.460 58.689 58.200 0.048 0.000 0.825 25 S CB 0.576 63.773 63.200 -0.004 0.000 1.107 25 S HN 2.731 nan 8.310 nan 0.000 0.461 26 G N 0.597 109.472 108.800 0.125 0.000 2.160 26 G HA2 -0.031 3.922 3.960 -0.012 0.000 0.244 26 G HA3 -0.031 3.922 3.960 -0.012 0.000 0.244 26 G C -0.230 174.856 174.900 0.310 0.000 1.022 26 G CA 1.032 46.230 45.100 0.163 0.000 0.741 26 G HN 2.334 nan 8.290 nan 0.000 0.508 27 Y N -3.503 116.843 120.300 0.077 0.000 2.452 27 Y HA 0.502 5.046 4.550 -0.010 0.000 0.323 27 Y C -0.040 175.980 175.900 0.200 0.000 1.244 27 Y CA -0.870 57.315 58.100 0.142 0.000 1.158 27 Y CB 0.076 38.607 38.460 0.118 0.000 1.332 27 Y HN 0.268 nan 8.280 nan 0.000 0.456 28 T N 5.794 120.406 114.554 0.097 0.000 2.708 28 T HA -0.075 4.269 4.350 -0.012 0.000 0.271 28 T C 0.817 175.477 174.700 -0.067 0.000 0.985 28 T CA 0.642 62.753 62.100 0.018 0.000 1.229 28 T CB -0.310 68.613 68.868 0.091 0.000 0.934 28 T HN 0.632 nan 8.240 nan 0.000 0.522 29 F N 4.206 123.918 119.950 -0.396 0.000 2.115 29 F HA -0.222 4.298 4.527 -0.012 0.000 0.300 29 F C 2.541 178.299 175.800 -0.069 0.000 1.092 29 F CA 2.184 59.961 58.000 -0.371 0.000 1.245 29 F CB -0.814 38.025 39.000 -0.269 0.000 0.995 29 F HN 0.628 nan 8.300 nan 0.000 0.481 30 T N -3.313 111.161 114.554 -0.134 0.000 3.160 30 T HA -0.003 4.340 4.350 -0.012 0.000 0.257 30 T C 1.976 176.601 174.700 -0.125 0.000 1.147 30 T CA 0.927 62.894 62.100 -0.221 0.000 1.064 30 T CB -0.498 68.295 68.868 -0.125 0.000 0.949 30 T HN 0.209 nan 8.240 nan 0.000 0.526 31 S N 0.284 115.960 115.700 -0.040 0.000 2.414 31 S HA 0.179 4.642 4.470 -0.012 0.000 0.227 31 S C -0.265 174.153 174.600 -0.304 0.000 1.022 31 S CA 0.317 58.420 58.200 -0.162 0.000 0.958 31 S CB -0.212 62.890 63.200 -0.163 0.000 0.797 31 S HN 0.698 nan 8.310 nan 0.000 0.493 32 Y N 0.286 120.669 120.300 0.137 0.000 2.485 32 Y HA 0.625 5.168 4.550 -0.011 0.000 0.345 32 Y C 0.672 176.612 175.900 0.067 0.000 0.998 32 Y CA -1.459 56.725 58.100 0.140 0.000 1.059 32 Y CB 0.689 39.267 38.460 0.196 0.000 1.234 32 Y HN 0.018 nan 8.280 nan 0.000 0.461 33 G N 2.452 111.401 108.800 0.249 0.000 2.432 33 G HA2 0.454 4.407 3.960 -0.012 0.000 0.257 33 G HA3 0.454 4.407 3.960 -0.012 0.000 0.257 33 G C -0.788 174.211 174.900 0.165 0.000 1.238 33 G CA -0.332 44.903 45.100 0.226 0.000 0.838 33 G HN 0.383 nan 8.290 nan 0.000 0.547 34 I N 1.815 122.409 120.570 0.041 0.000 2.354 34 I HA 0.298 4.461 4.170 -0.012 0.000 0.292 34 I C -0.288 175.827 176.117 -0.004 0.000 0.989 34 I CA -1.048 60.239 61.300 -0.023 0.000 1.188 34 I CB 1.304 39.300 38.000 -0.007 0.000 1.342 34 I HN 0.396 nan 8.210 nan 0.000 0.457 35 N N 4.968 123.575 118.700 -0.156 0.000 2.471 35 N HA 0.619 5.352 4.740 -0.012 0.000 0.288 35 N C -1.532 173.751 175.510 -0.378 0.000 1.220 35 N CA -0.399 52.627 53.050 -0.039 0.000 0.893 35 N CB 1.359 39.815 38.487 -0.052 0.000 1.256 35 N HN 0.353 nan 8.380 nan 0.000 0.534 36 W N -0.194 120.995 121.300 -0.185 0.000 2.883 36 W HA 0.637 5.291 4.660 -0.011 0.000 0.335 36 W C -1.252 175.185 176.519 -0.136 0.000 1.083 36 W CA -0.623 56.619 57.345 -0.172 0.000 1.233 36 W CB 1.267 30.618 29.460 -0.182 0.000 1.412 36 W HN -0.000 nan 8.180 nan 0.000 0.490 37 V N 3.112 123.155 119.914 0.215 0.000 2.588 37 V HA 0.451 4.565 4.120 -0.012 0.000 0.304 37 V C -0.294 176.006 176.094 0.344 0.000 1.042 37 V CA -1.438 61.037 62.300 0.292 0.000 0.877 37 V CB 1.661 33.722 31.823 0.397 0.000 0.996 37 V HN 0.441 nan 8.190 nan 0.000 0.425 38 K N 3.729 124.238 120.400 0.182 0.000 2.156 38 K HA 0.700 5.013 4.320 -0.012 0.000 0.254 38 K C -0.912 175.744 176.600 0.094 0.000 0.950 38 K CA -0.588 55.715 56.287 0.027 0.000 0.849 38 K CB 1.847 34.295 32.500 -0.087 0.000 1.100 38 K HN 0.795 nan 8.250 nan 0.000 0.434 39 Q N 3.446 123.231 119.800 -0.025 0.000 2.271 39 Q HA 0.324 4.657 4.340 -0.012 0.000 0.268 39 Q C -1.609 174.376 176.000 -0.025 0.000 1.021 39 Q CA -0.776 55.066 55.803 0.066 0.000 0.802 39 Q CB 1.690 30.552 28.738 0.207 0.000 1.282 39 Q HN 0.577 nan 8.270 nan 0.000 0.431 40 R N 3.821 124.338 120.500 0.029 0.000 2.664 40 R HA 0.359 4.693 4.340 -0.012 0.000 0.286 40 R C -1.886 174.441 176.300 0.046 0.000 0.967 40 R CA -1.975 54.139 56.100 0.023 0.000 0.933 40 R CB 1.088 31.417 30.300 0.049 0.000 1.146 40 R HN 0.488 nan 8.270 nan 0.000 0.468 41 P HA -0.236 nan 4.420 nan 0.000 0.222 41 P C 0.490 177.822 177.300 0.055 0.000 1.155 41 P CA 1.415 64.546 63.100 0.051 0.000 0.890 41 P CB 0.062 31.796 31.700 0.055 0.000 0.790 42 G N -0.854 107.980 108.800 0.057 0.000 2.924 42 G HA2 0.312 4.265 3.960 -0.012 0.000 0.273 42 G HA3 0.312 4.265 3.960 -0.012 0.000 0.273 42 G C 0.611 175.550 174.900 0.066 0.000 0.734 42 G CA 0.294 45.428 45.100 0.058 0.000 2.065 42 G HN 0.549 nan 8.290 nan 0.000 0.580 43 Q N 0.095 119.933 119.800 0.063 0.000 2.714 43 Q HA 0.334 4.667 4.340 -0.012 0.000 0.349 43 Q C 1.241 177.292 176.000 0.086 0.000 1.581 43 Q CA 1.541 57.386 55.803 0.070 0.000 1.002 43 Q CB -0.644 28.127 28.738 0.054 0.000 1.396 43 Q HN 2.699 nan 8.270 nan 0.000 0.525 44 G N -2.004 106.850 108.800 0.090 0.000 2.879 44 G HA2 0.268 4.222 3.960 -0.012 0.000 0.686 44 G HA3 0.268 4.222 3.960 -0.012 0.000 0.686 44 G C -0.520 174.471 174.900 0.152 0.000 1.115 44 G CA -0.226 44.940 45.100 0.111 0.000 0.770 44 G HN 1.516 nan 8.290 nan 0.000 0.601 45 L N 1.484 122.817 121.223 0.183 0.000 2.307 45 L HA 0.614 4.947 4.340 -0.012 0.000 0.284 45 L C 0.654 177.699 176.870 0.291 0.000 1.023 45 L CA -0.736 54.255 54.840 0.252 0.000 0.810 45 L CB 1.665 43.895 42.059 0.285 0.000 1.231 45 L HN 0.630 nan 8.230 nan 0.000 0.423 46 E N 1.409 121.795 120.200 0.309 0.000 2.214 46 E HA 0.188 4.531 4.350 -0.012 0.000 0.274 46 E C -1.510 175.324 176.600 0.390 0.000 0.977 46 E CA -0.746 55.881 56.400 0.380 0.000 0.827 46 E CB 2.044 32.022 29.700 0.463 0.000 1.130 46 E HN 0.448 nan 8.360 nan 0.000 0.394 47 W N 5.836 127.296 121.300 0.268 0.000 2.332 47 W HA 0.204 4.857 4.660 -0.012 0.000 0.306 47 W C -0.019 176.602 176.519 0.169 0.000 1.149 47 W CA -0.540 56.928 57.345 0.204 0.000 1.271 47 W CB 0.335 29.939 29.460 0.239 0.000 1.243 47 W HN 0.534 nan 8.180 nan 0.000 0.459 48 I N 4.532 124.784 120.570 -0.529 0.000 2.146 48 I HA 0.184 4.347 4.170 -0.012 0.000 0.231 48 I C 1.336 176.829 176.117 -1.039 0.000 1.063 48 I CA 1.549 62.422 61.300 -0.711 0.000 1.340 48 I CB -1.540 36.155 38.000 -0.509 0.000 1.100 48 I HN 0.534 nan 8.210 nan 0.000 0.403 49 G N -1.773 106.352 108.800 -1.125 0.000 2.606 49 G HA2 0.443 4.396 3.960 -0.012 0.000 0.300 49 G HA3 0.443 4.396 3.960 -0.012 0.000 0.300 49 G C -2.167 172.555 174.900 -0.296 0.000 1.360 49 G CA -0.317 44.099 45.100 -1.140 0.000 0.783 49 G HN 0.164 nan 8.290 nan 0.000 0.484 50 Y N -0.498 119.728 120.300 -0.123 0.000 2.570 50 Y HA 0.860 5.403 4.550 -0.012 0.000 0.345 50 Y C -1.077 174.770 175.900 -0.089 0.000 1.014 50 Y CA -1.551 56.620 58.100 0.118 0.000 1.063 50 Y CB 2.127 40.802 38.460 0.359 0.000 1.272 50 Y HN 0.641 nan 8.280 nan 0.000 0.477 51 I N 4.401 124.403 120.570 -0.946 0.000 2.685 51 I HA 0.282 4.445 4.170 -0.012 0.000 0.289 51 I C -1.796 173.813 176.117 -0.846 0.000 1.292 51 I CA -0.552 60.230 61.300 -0.864 0.000 1.050 51 I CB 1.596 39.391 38.000 -0.342 0.000 1.301 51 I HN 0.855 nan 8.210 nan 0.000 0.425 52 N N 8.180 126.468 118.700 -0.687 0.000 2.415 52 N HA 0.351 5.085 4.740 -0.012 0.000 0.246 52 N C -2.004 173.365 175.510 -0.235 0.000 1.078 52 N CA -1.566 51.300 53.050 -0.307 0.000 0.942 52 N CB 1.298 39.756 38.487 -0.047 0.000 1.140 52 N HN 0.297 nan 8.380 nan 0.000 0.501 53 P HA -0.092 nan 4.420 nan 0.000 0.224 53 P C 0.960 178.087 177.300 -0.288 0.000 1.142 53 P CA 0.734 63.568 63.100 -0.444 0.000 0.778 53 P CB 0.225 31.298 31.700 -1.045 0.000 0.764 54 G N 0.103 108.789 108.800 -0.191 0.000 2.395 54 G HA2 -0.149 3.804 3.960 -0.012 0.000 0.214 54 G HA3 -0.149 3.804 3.960 -0.012 0.000 0.214 54 G C 1.147 176.008 174.900 -0.065 0.000 1.177 54 G CA 0.355 45.387 45.100 -0.113 0.000 0.794 54 G HN 0.308 nan 8.290 nan 0.000 0.532 55 N N -0.035 118.639 118.700 -0.043 0.000 2.171 55 N HA 0.140 4.873 4.740 -0.012 0.000 0.212 55 N C 1.534 177.059 175.510 0.025 0.000 1.184 55 N CA 0.803 53.850 53.050 -0.005 0.000 0.888 55 N CB 0.811 39.302 38.487 0.006 0.000 1.038 55 N HN 0.445 nan 8.380 nan 0.000 0.517 56 G N 0.956 109.754 108.800 -0.003 0.000 2.184 56 G HA2 -0.362 3.591 3.960 -0.012 0.000 0.264 56 G HA3 -0.362 3.591 3.960 -0.012 0.000 0.264 56 G C -0.241 174.687 174.900 0.046 0.000 0.975 56 G CA 0.203 45.308 45.100 0.008 0.000 0.642 56 G HN 0.476 nan 8.290 nan 0.000 0.536 57 Y N 3.447 123.696 120.300 -0.086 0.000 2.770 57 Y HA 0.399 4.942 4.550 -0.011 0.000 0.342 57 Y C 1.252 177.068 175.900 -0.139 0.000 1.221 57 Y CA 0.312 58.378 58.100 -0.058 0.000 1.560 57 Y CB -0.034 38.424 38.460 -0.003 0.000 1.213 57 Y HN 0.444 nan 8.280 nan 0.000 0.525 58 T N 2.242 116.571 114.554 -0.374 0.000 2.945 58 T HA 0.891 5.234 4.350 -0.012 0.000 0.286 58 T C -0.622 173.763 174.700 -0.526 0.000 1.025 58 T CA -0.617 61.203 62.100 -0.467 0.000 1.039 58 T CB 1.671 70.365 68.868 -0.290 0.000 1.068 58 T HN 0.761 nan 8.240 nan 0.000 0.497 59 K N 1.447 121.597 120.400 -0.416 0.000 2.615 59 K HA 0.599 4.912 4.320 -0.012 0.000 0.249 59 K C -1.700 174.776 176.600 -0.207 0.000 0.977 59 K CA -0.952 55.266 56.287 -0.115 0.000 0.833 59 K CB 0.737 33.339 32.500 0.169 0.000 1.208 59 K HN 0.721 nan 8.250 nan 0.000 0.443 60 Y N 0.206 120.502 120.300 -0.006 0.000 2.568 60 Y HA 0.477 5.020 4.550 -0.011 0.000 0.327 60 Y C 0.918 176.804 175.900 -0.023 0.000 1.163 60 Y CA -1.062 56.970 58.100 -0.112 0.000 1.219 60 Y CB 1.942 40.360 38.460 -0.070 0.000 1.308 60 Y HN 0.788 nan 8.280 nan 0.000 0.503 61 N N 0.662 119.428 118.700 0.111 0.000 2.438 61 N HA 0.043 4.776 4.740 -0.012 0.000 0.282 61 N C 0.631 176.256 175.510 0.192 0.000 1.037 61 N CA -0.203 52.984 53.050 0.228 0.000 0.942 61 N CB 1.001 39.670 38.487 0.304 0.000 1.136 61 N HN 0.667 nan 8.380 nan 0.000 0.481 62 E N 3.042 123.332 120.200 0.150 0.000 2.136 62 E HA -0.297 4.046 4.350 -0.012 0.000 0.202 62 E C 1.419 178.007 176.600 -0.021 0.000 1.019 62 E CA 1.934 58.375 56.400 0.067 0.000 0.819 62 E CB 0.061 29.797 29.700 0.061 0.000 0.739 62 E HN 0.795 nan 8.360 nan 0.000 0.458 63 K N -1.384 118.949 120.400 -0.111 0.000 2.155 63 K HA -0.077 4.236 4.320 -0.012 0.000 0.203 63 K C 1.579 177.956 176.600 -0.372 0.000 1.052 63 K CA 1.314 57.424 56.287 -0.296 0.000 0.948 63 K CB -0.361 31.852 32.500 -0.478 0.000 0.728 63 K HN 0.072 nan 8.250 nan 0.000 0.448 64 F N 1.742 121.704 119.950 0.020 0.000 2.765 64 F HA 0.280 4.800 4.527 -0.012 0.000 0.302 64 F C 0.877 176.642 175.800 -0.058 0.000 1.111 64 F CA -0.324 57.675 58.000 -0.003 0.000 1.359 64 F CB 0.017 39.021 39.000 0.008 0.000 1.097 64 F HN -0.106 nan 8.300 nan 0.000 0.577 65 K N -0.335 120.083 120.400 0.031 0.000 2.219 65 K HA 0.395 4.708 4.320 -0.012 0.000 0.258 65 K C 1.331 177.838 176.600 -0.155 0.000 1.008 65 K CA 0.878 57.063 56.287 -0.169 0.000 0.928 65 K CB 0.523 32.947 32.500 -0.127 0.000 0.983 65 K HN 0.266 nan 8.250 nan 0.000 0.484 66 G N 2.162 110.824 108.800 -0.231 0.000 2.579 66 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.222 66 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.222 66 G C 0.671 175.500 174.900 -0.119 0.000 1.201 66 G CA 0.527 45.538 45.100 -0.148 0.000 0.710 66 G HN 0.580 nan 8.290 nan 0.000 0.516 67 K N 1.067 121.415 120.400 -0.086 0.000 2.353 67 K HA 0.404 4.717 4.320 -0.012 0.000 0.195 67 K C 0.512 177.068 176.600 -0.073 0.000 1.031 67 K CA 0.963 57.217 56.287 -0.057 0.000 1.079 67 K CB 0.879 33.376 32.500 -0.004 0.000 0.857 67 K HN 0.455 nan 8.250 nan 0.000 0.535 68 T N -0.053 114.437 114.554 -0.106 0.000 2.887 68 T HA 0.530 4.873 4.350 -0.012 0.000 0.288 68 T C -0.659 173.959 174.700 -0.137 0.000 1.021 68 T CA -0.716 61.322 62.100 -0.103 0.000 1.000 68 T CB 2.118 70.987 68.868 0.001 0.000 1.034 68 T HN -0.222 nan 8.240 nan 0.000 0.467 69 T N 2.896 117.414 114.554 -0.060 0.000 3.355 69 T HA 0.356 4.699 4.350 -0.012 0.000 0.324 69 T C -0.964 173.727 174.700 -0.014 0.000 0.932 69 T CA -0.572 61.539 62.100 0.019 0.000 1.032 69 T CB 0.425 69.259 68.868 -0.056 0.000 1.027 69 T HN 0.222 nan 8.240 nan 0.000 0.456 70 L N 3.961 125.214 121.223 0.050 0.000 2.331 70 L HA 0.678 5.011 4.340 -0.012 0.000 0.278 70 L C 1.018 177.878 176.870 -0.017 0.000 1.106 70 L CA 0.215 54.977 54.840 -0.131 0.000 0.824 70 L CB 0.976 42.886 42.059 -0.249 0.000 1.142 70 L HN 0.770 nan 8.230 nan 0.000 0.443 71 T N 0.994 115.568 114.554 0.033 0.000 2.883 71 T HA 0.837 5.180 4.350 -0.012 0.000 0.296 71 T C -1.058 173.745 174.700 0.172 0.000 1.117 71 T CA -0.751 61.414 62.100 0.108 0.000 1.006 71 T CB 1.831 70.777 68.868 0.130 0.000 1.191 71 T HN 0.496 nan 8.240 nan 0.000 0.508 72 V N 1.049 121.063 119.914 0.167 0.000 3.012 72 V HA 0.644 4.757 4.120 -0.012 0.000 0.307 72 V C -1.878 174.327 176.094 0.184 0.000 1.166 72 V CA -0.699 61.697 62.300 0.160 0.000 0.974 72 V CB 2.098 34.003 31.823 0.135 0.000 1.040 72 V HN 1.164 nan 8.190 nan 0.000 0.428 73 D N 5.247 125.744 120.400 0.161 0.000 2.472 73 D HA 0.310 4.943 4.640 -0.012 0.000 0.234 73 D C 0.499 176.906 176.300 0.178 0.000 1.088 73 D CA -0.523 53.573 54.000 0.161 0.000 0.882 73 D CB 1.552 42.456 40.800 0.174 0.000 1.037 73 D HN 0.692 nan 8.370 nan 0.000 0.520 74 K N 1.565 122.084 120.400 0.198 0.000 2.633 74 K HA -0.011 4.302 4.320 -0.012 0.000 0.193 74 K C 1.193 177.875 176.600 0.137 0.000 1.033 74 K CA 0.230 56.658 56.287 0.235 0.000 0.980 74 K CB 0.290 32.870 32.500 0.132 0.000 0.800 74 K HN 0.226 nan 8.250 nan 0.000 0.493 75 S N 0.603 116.348 115.700 0.074 0.000 2.412 75 S HA -0.048 4.415 4.470 -0.012 0.000 0.223 75 S C 1.668 176.253 174.600 -0.026 0.000 1.048 75 S CA 0.706 58.923 58.200 0.029 0.000 0.954 75 S CB 0.278 63.497 63.200 0.032 0.000 0.840 75 S HN 0.386 nan 8.310 nan 0.000 0.503 76 S N 0.997 116.656 115.700 -0.068 0.000 2.582 76 S HA 0.313 4.776 4.470 -0.012 0.000 0.234 76 S C 0.208 174.623 174.600 -0.308 0.000 0.961 76 S CA -0.297 57.824 58.200 -0.132 0.000 0.953 76 S CB -0.120 63.031 63.200 -0.081 0.000 0.800 76 S HN 0.141 nan 8.310 nan 0.000 0.471 77 S N 1.202 116.635 115.700 -0.445 0.000 3.484 77 S HA -0.127 4.337 4.470 -0.012 0.000 0.384 77 S C -0.061 173.702 174.600 -1.395 0.000 0.932 77 S CA 0.846 58.274 58.200 -1.286 0.000 1.293 77 S CB -1.986 60.632 63.200 -0.970 0.000 0.919 77 S HN 0.767 nan 8.310 nan 0.000 0.540 78 T N 1.402 115.435 114.554 -0.869 0.000 2.861 78 T HA 0.741 5.084 4.350 -0.012 0.000 0.287 78 T C 0.123 174.570 174.700 -0.421 0.000 1.003 78 T CA 0.017 61.755 62.100 -0.604 0.000 0.977 78 T CB 1.942 70.488 68.868 -0.536 0.000 0.996 78 T HN 0.645 nan 8.240 nan 0.000 0.448 79 A N 2.662 125.349 122.820 -0.221 0.000 2.311 79 A HA 0.911 5.224 4.320 -0.012 0.000 0.334 79 A C -1.482 176.038 177.584 -0.106 0.000 1.139 79 A CA -0.653 51.411 52.037 0.046 0.000 0.830 79 A CB 0.854 20.079 19.000 0.375 0.000 1.234 79 A HN 0.868 nan 8.150 nan 0.000 0.483 80 Y N -0.654 119.787 120.300 0.235 0.000 2.581 80 Y HA 0.666 5.209 4.550 -0.012 0.000 0.345 80 Y C -0.208 175.484 175.900 -0.345 0.000 1.036 80 Y CA -0.795 57.312 58.100 0.011 0.000 1.042 80 Y CB 2.593 41.040 38.460 -0.021 0.000 1.289 80 Y HN 0.704 nan 8.280 nan 0.000 0.471 81 M N 3.054 122.424 119.600 -0.383 0.000 2.224 81 M HA 0.299 4.772 4.480 -0.012 0.000 0.281 81 M C -1.968 174.079 176.300 -0.422 0.000 1.025 81 M CA -0.404 54.469 55.300 -0.712 0.000 0.954 81 M CB 1.911 33.606 32.600 -1.508 0.000 1.639 81 M HN 0.766 nan 8.290 nan 0.000 0.461 82 Q N 5.345 124.960 119.800 -0.309 0.000 2.322 82 Q HA 0.591 4.924 4.340 -0.012 0.000 0.265 82 Q C -2.100 173.767 176.000 -0.222 0.000 0.985 82 Q CA -0.634 55.031 55.803 -0.231 0.000 0.849 82 Q CB 1.639 30.277 28.738 -0.166 0.000 1.274 82 Q HN 0.827 nan 8.270 nan 0.000 0.449 83 L N 4.430 125.524 121.223 -0.215 0.000 2.280 83 L HA 0.571 4.905 4.340 -0.012 0.000 0.287 83 L C -0.064 176.742 176.870 -0.107 0.000 1.023 83 L CA -0.508 54.230 54.840 -0.171 0.000 0.819 83 L CB 1.448 43.378 42.059 -0.215 0.000 1.212 83 L HN 0.564 nan 8.230 nan 0.000 0.420 84 R N 1.486 121.937 120.500 -0.081 0.000 2.643 84 R HA 0.448 4.781 4.340 -0.012 0.000 0.272 84 R C 0.215 176.492 176.300 -0.037 0.000 0.995 84 R CA -0.848 55.216 56.100 -0.061 0.000 1.032 84 R CB 1.489 31.750 30.300 -0.065 0.000 1.126 84 R HN 0.562 nan 8.270 nan 0.000 0.505 85 S N 0.988 116.670 115.700 -0.030 0.000 3.405 85 S HA -0.142 4.321 4.470 -0.012 0.000 0.373 85 S C 0.098 174.695 174.600 -0.004 0.000 0.939 85 S CA 0.073 58.263 58.200 -0.018 0.000 1.295 85 S CB -1.289 61.899 63.200 -0.020 0.000 0.919 85 S HN 0.351 nan 8.310 nan 0.000 0.535 86 L N 1.485 122.708 121.223 -0.000 0.000 2.461 86 L HA 0.408 4.741 4.340 -0.012 0.000 0.272 86 L C 1.198 178.082 176.870 0.025 0.000 1.197 86 L CA 0.258 55.110 54.840 0.020 0.000 0.836 86 L CB 0.512 42.583 42.059 0.021 0.000 1.105 86 L HN 0.608 nan 8.230 nan 0.000 0.477 87 T N -2.822 111.758 114.554 0.042 0.000 2.716 87 T HA 0.268 4.611 4.350 -0.012 0.000 0.286 87 T C 0.871 175.602 174.700 0.052 0.000 1.052 87 T CA -0.048 62.074 62.100 0.036 0.000 1.024 87 T CB 1.333 70.222 68.868 0.034 0.000 1.349 87 T HN 0.554 nan 8.240 nan 0.000 0.525 88 S N -0.053 115.673 115.700 0.042 0.000 2.406 88 S HA -0.107 4.356 4.470 -0.012 0.000 0.228 88 S C 1.650 176.291 174.600 0.068 0.000 1.020 88 S CA 1.157 59.387 58.200 0.049 0.000 0.965 88 S CB -0.975 62.242 63.200 0.029 0.000 0.798 88 S HN 0.943 nan 8.310 nan 0.000 0.488 89 E N 1.492 121.734 120.200 0.070 0.000 2.401 89 E HA -0.118 4.225 4.350 -0.012 0.000 0.199 89 E C 0.696 177.374 176.600 0.130 0.000 1.023 89 E CA 1.173 57.626 56.400 0.087 0.000 0.859 89 E CB -0.337 29.409 29.700 0.077 0.000 0.780 89 E HN 0.451 nan 8.360 nan 0.000 0.523 90 D N 0.612 121.098 120.400 0.144 0.000 2.339 90 D HA 0.061 4.694 4.640 -0.012 0.000 0.217 90 D C -0.203 176.233 176.300 0.226 0.000 1.050 90 D CA 0.166 54.298 54.000 0.221 0.000 0.856 90 D CB 0.389 41.308 40.800 0.200 0.000 0.922 90 D HN 0.011 nan 8.370 nan 0.000 0.518 91 S N 0.657 116.441 115.700 0.140 0.000 2.488 91 S HA 0.519 4.982 4.470 -0.012 0.000 0.278 91 S C 0.253 174.873 174.600 0.033 0.000 1.259 91 S CA -0.286 57.984 58.200 0.116 0.000 1.061 91 S CB 1.115 64.376 63.200 0.102 0.000 0.910 91 S HN 0.356 nan 8.310 nan 0.000 0.491 92 A N 3.047 125.836 122.820 -0.051 0.000 2.428 92 A HA 0.652 4.965 4.320 -0.012 0.000 0.304 92 A C -1.461 175.909 177.584 -0.358 0.000 1.085 92 A CA -0.563 51.328 52.037 -0.244 0.000 0.605 92 A CB 0.559 19.308 19.000 -0.417 0.000 1.393 92 A HN 0.734 nan 8.150 nan 0.000 0.541 93 V N 0.672 120.329 119.914 -0.429 0.000 2.417 93 V HA 0.703 4.816 4.120 -0.012 0.000 0.291 93 V C -1.760 173.970 176.094 -0.607 0.000 1.024 93 V CA -0.484 61.576 62.300 -0.399 0.000 0.861 93 V CB 0.903 32.539 31.823 -0.312 0.000 0.985 93 V HN 0.713 nan 8.190 nan 0.000 0.436 94 Y N 6.531 126.689 120.300 -0.237 0.000 2.331 94 Y HA 0.605 5.149 4.550 -0.010 0.000 0.338 94 Y C -0.025 175.737 175.900 -0.229 0.000 0.992 94 Y CA -0.408 57.615 58.100 -0.128 0.000 1.121 94 Y CB 1.376 39.870 38.460 0.057 0.000 1.184 94 Y HN 0.583 nan 8.280 nan 0.000 0.469 95 F N 1.749 121.875 119.950 0.294 0.000 2.461 95 F HA 0.695 5.216 4.527 -0.011 0.000 0.332 95 F C 0.028 175.747 175.800 -0.136 0.000 1.073 95 F CA -0.840 57.255 58.000 0.157 0.000 1.017 95 F CB 1.400 40.590 39.000 0.318 0.000 1.301 95 F HN 0.532 nan 8.300 nan 0.000 0.492 96 c N 0.551 119.021 118.600 -0.216 0.000 2.811 96 c HA 0.947 5.510 4.570 -0.012 0.000 0.352 96 c C -0.837 172.881 174.090 -0.620 0.000 1.098 96 c CA -0.888 54.913 56.329 -0.879 0.000 1.295 96 c CB 0.337 41.935 42.510 -1.521 0.000 1.758 96 c HN 1.107 nan 8.230 nan 0.000 0.488 97 A N 3.323 125.655 122.820 -0.813 0.000 2.498 97 A HA 0.915 5.228 4.320 -0.012 0.000 0.298 97 A C -0.609 176.660 177.584 -0.525 0.000 1.075 97 A CA -0.722 50.833 52.037 -0.803 0.000 0.714 97 A CB 1.379 19.356 19.000 -1.705 0.000 1.299 97 A HN 1.136 nan 8.150 nan 0.000 0.407 98 R N 0.272 120.590 120.500 -0.304 0.000 2.560 98 R HA 0.541 4.874 4.340 -0.012 0.000 0.270 98 R C -0.171 176.093 176.300 -0.061 0.000 1.074 98 R CA 0.163 56.165 56.100 -0.163 0.000 1.140 98 R CB 0.827 30.978 30.300 -0.248 0.000 1.073 98 R HN 0.734 nan 8.270 nan 0.000 0.527 99 S N 1.705 117.436 115.700 0.052 0.000 2.500 99 S HA 0.553 5.016 4.470 -0.012 0.000 0.301 99 S C -1.209 173.456 174.600 0.109 0.000 1.092 99 S CA -0.682 57.590 58.200 0.120 0.000 1.030 99 S CB 1.468 64.756 63.200 0.147 0.000 1.031 99 S HN 0.309 nan 8.310 nan 0.000 0.483 100 V N 5.248 125.102 119.914 -0.100 0.000 2.914 100 V HA 0.415 4.528 4.120 -0.012 0.000 0.314 100 V C 0.181 176.333 176.094 0.097 0.000 1.084 100 V CA -0.682 61.616 62.300 -0.003 0.000 0.963 100 V CB 1.693 33.308 31.823 -0.346 0.000 1.025 100 V HN 1.020 nan 8.190 nan 0.000 0.432 101 Y N 3.692 124.068 120.300 0.127 0.000 2.117 101 Y HA -0.023 4.520 4.550 -0.011 0.000 0.277 101 Y C 0.791 176.671 175.900 -0.032 0.000 1.104 101 Y CA 1.326 59.338 58.100 -0.148 0.000 1.089 101 Y CB -0.303 38.071 38.460 -0.142 0.000 0.999 101 Y HN 0.624 nan 8.280 nan 0.000 0.480 102 Y N 0.826 121.028 120.300 -0.164 0.000 2.589 102 Y HA -0.175 4.369 4.550 -0.009 0.000 0.083 102 Y C 0.701 176.293 175.900 -0.514 0.000 1.750 102 Y CA 0.226 58.212 58.100 -0.189 0.000 1.352 102 Y CB -0.520 37.968 38.460 0.046 0.000 1.996 102 Y HN 0.711 nan 8.280 nan 0.000 0.269 103 G N 3.989 112.179 108.800 -1.016 0.000 2.130 103 G HA2 0.195 4.148 3.960 -0.012 0.000 0.234 103 G HA3 0.195 4.148 3.960 -0.012 0.000 0.234 103 G C 1.268 175.909 174.900 -0.433 0.000 0.562 103 G CA 1.586 46.279 45.100 -0.677 0.000 1.039 103 G HN 2.481 nan 8.290 nan 0.000 0.378 104 G N -0.372 108.157 108.800 -0.451 0.000 3.700 104 G HA2 0.068 4.021 3.960 -0.012 0.000 0.211 104 G HA3 0.068 4.021 3.960 -0.012 0.000 0.211 104 G C 0.546 175.205 174.900 -0.401 0.000 1.777 104 G CA 0.897 45.835 45.100 -0.269 0.000 1.460 104 G HN 2.142 nan 8.290 nan 0.000 0.615 105 S N -0.845 114.560 115.700 -0.492 0.000 2.671 105 S HA 0.796 5.260 4.470 -0.012 0.000 0.299 105 S C -0.554 173.724 174.600 -0.536 0.000 1.116 105 S CA -0.531 57.401 58.200 -0.446 0.000 0.912 105 S CB 1.050 64.133 63.200 -0.195 0.000 1.130 105 S HN 0.568 nan 8.310 nan 0.000 0.501 106 Y N 1.246 121.432 120.300 -0.189 0.000 2.295 106 Y HA 0.535 5.077 4.550 -0.012 0.000 0.331 106 Y C 0.048 175.832 175.900 -0.192 0.000 1.311 106 Y CA -0.012 57.983 58.100 -0.175 0.000 1.430 106 Y CB 0.586 38.944 38.460 -0.171 0.000 1.339 106 Y HN 0.719 nan 8.280 nan 0.000 0.552 107 Y N -2.249 117.952 120.300 -0.166 0.000 2.624 107 Y HA 0.615 5.158 4.550 -0.011 0.000 0.334 107 Y C -2.191 173.550 175.900 -0.265 0.000 1.155 107 Y CA -2.493 55.340 58.100 -0.446 0.000 1.046 107 Y CB 0.457 38.749 38.460 -0.281 0.000 1.316 107 Y HN 0.265 nan 8.280 nan 0.000 0.457 108 F N 2.898 122.906 119.950 0.096 0.000 2.390 108 F HA 0.291 4.810 4.527 -0.013 0.000 0.361 108 F C 0.722 176.586 175.800 0.107 0.000 1.124 108 F CA -1.443 56.532 58.000 -0.042 0.000 1.149 108 F CB 0.753 39.681 39.000 -0.120 0.000 1.160 108 F HN 0.690 nan 8.300 nan 0.000 0.501 109 D N 1.289 121.705 120.400 0.027 0.000 2.338 109 D HA -0.039 4.594 4.640 -0.012 0.000 0.208 109 D C -0.282 175.919 176.300 -0.165 0.000 0.997 109 D CA 0.667 54.597 54.000 -0.116 0.000 0.880 109 D CB -0.239 40.289 40.800 -0.455 0.000 0.980 109 D HN 0.486 nan 8.370 nan 0.000 0.509 110 Y N -0.640 119.706 120.300 0.076 0.000 2.346 110 Y HA 0.386 4.928 4.550 -0.013 0.000 0.332 110 Y C -0.845 175.093 175.900 0.065 0.000 0.985 110 Y CA -1.552 56.599 58.100 0.084 0.000 1.112 110 Y CB 1.307 39.711 38.460 -0.094 0.000 1.170 110 Y HN -0.235 nan 8.280 nan 0.000 0.447 111 W N 1.491 122.855 121.300 0.106 0.000 2.497 111 W HA 0.674 5.332 4.660 -0.004 0.000 0.359 111 W C 0.538 177.075 176.519 0.031 0.000 1.131 111 W CA -0.826 56.528 57.345 0.016 0.000 1.280 111 W CB 0.750 30.177 29.460 -0.055 0.000 1.319 111 W HN 0.566 nan 8.180 nan 0.000 0.626 112 G N 0.284 109.254 108.800 0.284 0.000 2.535 112 G HA2 0.313 4.266 3.960 -0.012 0.000 0.282 112 G HA3 0.313 4.266 3.960 -0.012 0.000 0.282 112 G C -0.010 175.080 174.900 0.316 0.000 1.350 112 G CA -0.416 44.802 45.100 0.197 0.000 1.039 112 G HN 0.487 nan 8.290 nan 0.000 0.509 113 Q N -0.897 119.031 119.800 0.214 0.000 2.424 113 Q HA 0.412 4.745 4.340 -0.012 0.000 0.204 113 Q C 1.088 177.223 176.000 0.225 0.000 0.933 113 Q CA 0.418 56.352 55.803 0.218 0.000 0.929 113 Q CB 0.111 28.917 28.738 0.113 0.000 1.037 113 Q HN 1.336 nan 8.270 nan 0.000 0.511 114 G N -0.500 108.379 108.800 0.132 0.000 2.662 114 G HA2 -0.053 3.900 3.960 -0.012 0.000 0.686 114 G HA3 -0.053 3.900 3.960 -0.012 0.000 0.686 114 G C -0.741 174.108 174.900 -0.085 0.000 1.271 114 G CA -0.523 44.452 45.100 -0.208 0.000 0.816 114 G HN 0.065 nan 8.290 nan 0.000 0.608 115 T N 1.300 115.809 114.554 -0.075 0.000 2.879 115 T HA 0.659 5.002 4.350 -0.012 0.000 0.290 115 T C 0.110 174.833 174.700 0.038 0.000 0.993 115 T CA -0.144 61.977 62.100 0.036 0.000 0.975 115 T CB 1.718 70.663 68.868 0.129 0.000 0.981 115 T HN 0.775 nan 8.240 nan 0.000 0.439 116 T N 3.838 118.410 114.554 0.030 0.000 2.743 116 T HA 0.486 4.829 4.350 -0.012 0.000 0.293 116 T C -0.443 174.315 174.700 0.098 0.000 0.945 116 T CA -0.466 61.654 62.100 0.033 0.000 1.030 116 T CB 0.375 69.248 68.868 0.009 0.000 0.912 116 T HN 0.332 nan 8.240 nan 0.000 0.483 117 L N 4.123 125.433 121.223 0.146 0.000 2.313 117 L HA 0.629 4.962 4.340 -0.012 0.000 0.283 117 L C -0.363 176.599 176.870 0.154 0.000 1.013 117 L CA 0.025 54.976 54.840 0.186 0.000 0.816 117 L CB 1.660 43.921 42.059 0.336 0.000 1.236 117 L HN 0.515 nan 8.230 nan 0.000 0.419 118 T N 4.737 119.382 114.554 0.152 0.000 2.786 118 T HA 0.509 4.852 4.350 -0.012 0.000 0.283 118 T C -0.706 174.093 174.700 0.165 0.000 0.992 118 T CA -0.346 61.860 62.100 0.176 0.000 0.954 118 T CB 1.369 70.373 68.868 0.228 0.000 0.934 118 T HN 0.358 nan 8.240 nan 0.000 0.440 119 V N 3.759 123.755 119.914 0.137 0.000 2.304 119 V HA 0.683 4.796 4.120 -0.012 0.000 0.269 119 V C 0.142 176.273 176.094 0.063 0.000 1.036 119 V CA -0.284 62.073 62.300 0.095 0.000 0.840 119 V CB 0.733 32.604 31.823 0.080 0.000 1.036 119 V HN 0.918 nan 8.190 nan 0.000 0.466 120 S N 3.101 118.829 115.700 0.048 0.000 2.550 120 S HA 0.458 4.921 4.470 -0.012 0.000 0.270 120 S C 0.086 174.639 174.600 -0.079 0.000 1.145 120 S CA 0.037 58.206 58.200 -0.052 0.000 0.852 120 S CB 2.274 65.407 63.200 -0.112 0.000 1.119 120 S HN 0.634 nan 8.310 nan 0.000 0.465 121 S N 2.060 117.672 115.700 -0.147 0.000 2.588 121 S HA 0.622 5.085 4.470 -0.012 0.000 0.245 121 S C 0.298 174.783 174.600 -0.192 0.000 1.021 121 S CA 0.118 58.248 58.200 -0.118 0.000 1.006 121 S CB -0.698 62.451 63.200 -0.084 0.000 0.830 121 S HN 1.021 nan 8.310 nan 0.000 0.468 122 A N 1.361 123.948 122.820 -0.390 0.000 2.256 122 A HA 0.775 5.088 4.320 -0.012 0.000 0.318 122 A C -0.084 177.338 177.584 -0.270 0.000 1.103 122 A CA -0.659 51.078 52.037 -0.500 0.000 0.860 122 A CB 0.885 19.247 19.000 -1.063 0.000 1.182 122 A HN 0.535 nan 8.150 nan 0.000 0.501 123 K N -0.706 119.671 120.400 -0.039 0.000 2.352 123 K HA 0.503 4.816 4.320 -0.012 0.000 0.240 123 K C -0.361 176.499 176.600 0.434 0.000 1.017 123 K CA -0.310 56.106 56.287 0.214 0.000 0.851 123 K CB 1.530 34.099 32.500 0.117 0.000 1.261 123 K HN 0.817 nan 8.250 nan 0.000 0.451 124 T N -0.033 114.746 114.554 0.375 0.000 2.792 124 T HA 0.073 4.416 4.350 -0.012 0.000 0.286 124 T C 0.037 174.905 174.700 0.279 0.000 0.970 124 T CA -0.218 62.086 62.100 0.339 0.000 1.187 124 T CB -0.298 68.686 68.868 0.193 0.000 0.915 124 T HN 0.578 nan 8.240 nan 0.000 0.529 125 T N 1.664 116.403 114.554 0.308 0.000 2.916 125 T HA 0.635 4.978 4.350 -0.012 0.000 0.298 125 T C -3.179 171.590 174.700 0.116 0.000 1.031 125 T CA -2.057 60.156 62.100 0.188 0.000 0.993 125 T CB 2.367 71.327 68.868 0.154 0.000 1.045 125 T HN 0.476 nan 8.240 nan 0.000 0.454 126 P HA 0.365 nan 4.420 nan 0.000 0.274 126 P C -2.600 174.657 177.300 -0.073 0.000 1.231 126 P CA -1.439 61.631 63.100 -0.050 0.000 0.790 126 P CB 0.227 31.942 31.700 0.025 0.000 0.951 127 P HA 0.155 nan 4.420 nan 0.000 0.276 127 P C -0.598 176.640 177.300 -0.102 0.000 1.252 127 P CA -0.283 62.791 63.100 -0.043 0.000 0.802 127 P CB 0.621 32.280 31.700 -0.068 0.000 1.035 128 S N 0.221 115.827 115.700 -0.157 0.000 2.433 128 S HA 0.318 4.781 4.470 -0.012 0.000 0.310 128 S C -0.050 174.203 174.600 -0.579 0.000 1.097 128 S CA -0.634 57.334 58.200 -0.386 0.000 1.103 128 S CB 0.555 63.478 63.200 -0.462 0.000 0.992 128 S HN 0.188 nan 8.310 nan 0.000 0.469 129 V N 4.891 124.530 119.914 -0.458 0.000 2.368 129 V HA 0.306 4.419 4.120 -0.012 0.000 0.266 129 V C -1.091 174.803 176.094 -0.333 0.000 1.045 129 V CA -0.567 61.542 62.300 -0.319 0.000 0.899 129 V CB -0.514 31.210 31.823 -0.164 0.000 1.006 129 V HN 0.713 nan 8.190 nan 0.000 0.470 130 Y N 6.822 127.153 120.300 0.052 0.000 2.331 130 Y HA 0.474 5.017 4.550 -0.012 0.000 0.338 130 Y C -1.881 174.065 175.900 0.077 0.000 0.976 130 Y CA -3.374 54.759 58.100 0.056 0.000 1.137 130 Y CB 1.422 39.914 38.460 0.053 0.000 1.172 130 Y HN 0.444 nan 8.280 nan 0.000 0.478 131 P HA 0.161 nan 4.420 nan 0.000 0.272 131 P C -0.815 176.590 177.300 0.175 0.000 1.223 131 P CA -0.057 63.157 63.100 0.191 0.000 0.784 131 P CB 1.539 33.329 31.700 0.150 0.000 0.923 132 L N 1.702 123.026 121.223 0.168 0.000 2.417 132 L HA 0.517 4.850 4.340 -0.012 0.000 0.259 132 L C 0.337 177.255 176.870 0.080 0.000 1.023 132 L CA -0.616 54.293 54.840 0.116 0.000 0.901 132 L CB 1.231 43.361 42.059 0.118 0.000 1.227 132 L HN 0.383 nan 8.230 nan 0.000 0.454 133 A N 3.648 126.504 122.820 0.061 0.000 2.294 133 A HA 0.905 5.218 4.320 -0.012 0.000 0.330 133 A C -2.441 175.156 177.584 0.021 0.000 1.133 133 A CA -1.455 50.605 52.037 0.039 0.000 0.836 133 A CB 0.391 19.416 19.000 0.041 0.000 1.190 133 A HN 0.377 nan 8.150 nan 0.000 0.492 134 P HA 0.179 nan 4.420 nan 0.000 0.269 134 P C 1.142 178.445 177.300 0.004 0.000 1.209 134 P CA 0.451 63.552 63.100 0.002 0.000 0.776 134 P CB 0.656 32.353 31.700 -0.004 0.000 0.876 135 G N 0.873 109.674 108.800 0.001 0.000 2.432 135 G HA2 -0.137 3.816 3.960 -0.012 0.000 0.219 135 G HA3 -0.137 3.816 3.960 -0.012 0.000 0.219 135 G C 0.800 175.700 174.900 0.000 0.000 1.135 135 G CA 0.805 45.905 45.100 0.000 0.000 0.767 135 G HN 0.641 nan 8.290 nan 0.000 0.550 141 N N 2.498 121.191 118.700 -0.011 0.000 2.648 141 N HA 0.171 4.904 4.740 -0.012 0.000 0.272 141 N C 1.281 176.782 175.510 -0.015 0.000 1.118 141 N CA 0.339 53.382 53.050 -0.012 0.000 0.973 141 N CB 2.066 40.544 38.487 -0.014 0.000 1.565 141 N HN 0.728 nan 8.380 nan 0.000 0.542 142 S N 2.651 118.343 115.700 -0.014 0.000 2.414 142 S HA -0.201 4.262 4.470 -0.012 0.000 0.241 142 S C 0.910 175.498 174.600 -0.021 0.000 1.079 142 S CA 1.084 59.275 58.200 -0.015 0.000 1.087 142 S CB -0.169 63.023 63.200 -0.013 0.000 0.927 142 S HN 0.575 nan 8.310 nan 0.000 0.456 143 M N 1.455 121.040 119.600 -0.025 0.000 2.268 143 M HA 0.644 5.117 4.480 -0.012 0.000 0.344 143 M C -0.750 175.526 176.300 -0.040 0.000 1.106 143 M CA -0.884 54.395 55.300 -0.035 0.000 1.010 143 M CB 1.348 33.925 32.600 -0.037 0.000 1.649 143 M HN 0.131 nan 8.290 nan 0.000 0.443 144 V N 3.466 123.350 119.914 -0.050 0.000 2.531 144 V HA 0.572 4.686 4.120 -0.012 0.000 0.301 144 V C -0.610 175.436 176.094 -0.080 0.000 1.034 144 V CA -0.152 62.116 62.300 -0.053 0.000 0.865 144 V CB 2.144 33.942 31.823 -0.042 0.000 0.995 144 V HN 0.948 nan 8.190 nan 0.000 0.424 145 T N 8.510 123.016 114.554 -0.080 0.000 2.799 145 T HA 0.655 4.998 4.350 -0.012 0.000 0.286 145 T C -0.246 174.392 174.700 -0.104 0.000 0.973 145 T CA -0.120 61.913 62.100 -0.112 0.000 1.035 145 T CB 0.819 69.630 68.868 -0.096 0.000 0.932 145 T HN 0.568 nan 8.240 nan 0.000 0.469 146 L N 1.390 122.515 121.223 -0.163 0.000 2.235 146 L HA 0.987 5.320 4.340 -0.012 0.000 0.260 146 L C 0.673 177.446 176.870 -0.162 0.000 1.025 146 L CA -1.154 53.607 54.840 -0.132 0.000 0.836 146 L CB 1.853 43.824 42.059 -0.148 0.000 1.395 146 L HN 0.795 nan 8.230 nan 0.000 0.443 147 G N -1.393 107.395 108.800 -0.021 0.000 2.731 147 G HA2 0.567 4.520 3.960 -0.012 0.000 0.309 147 G HA3 0.567 4.520 3.960 -0.012 0.000 0.309 147 G C -2.182 172.962 174.900 0.407 0.000 1.273 147 G CA -0.412 44.761 45.100 0.122 0.000 0.798 147 G HN 0.698 nan 8.290 nan 0.000 0.509 148 c N -0.805 118.043 118.600 0.414 0.000 3.218 148 c HA 0.565 5.129 4.570 -0.012 0.000 0.420 148 c C -1.854 172.392 174.090 0.259 0.000 0.987 148 c CA -0.676 55.866 56.329 0.355 0.000 1.196 148 c CB 0.441 43.191 42.510 0.398 0.000 1.576 148 c HN 0.942 nan 8.230 nan 0.000 0.594 149 L N 6.309 127.659 121.223 0.212 0.000 2.287 149 L HA 0.751 5.084 4.340 -0.012 0.000 0.287 149 L C -0.493 176.458 176.870 0.136 0.000 1.022 149 L CA 0.003 54.963 54.840 0.200 0.000 0.814 149 L CB 1.680 43.889 42.059 0.251 0.000 1.217 149 L HN 0.525 nan 8.230 nan 0.000 0.420 150 V N 5.865 125.869 119.914 0.150 0.000 2.247 150 V HA 0.371 4.484 4.120 -0.012 0.000 0.262 150 V C 0.203 176.436 176.094 0.232 0.000 1.096 150 V CA -0.595 61.793 62.300 0.146 0.000 0.895 150 V CB 0.234 32.166 31.823 0.182 0.000 1.141 150 V HN 0.738 nan 8.190 nan 0.000 0.478 151 K N 2.874 123.355 120.400 0.136 0.000 2.156 151 K HA 0.633 4.946 4.320 -0.012 0.000 0.254 151 K C 0.796 177.456 176.600 0.101 0.000 0.950 151 K CA 0.145 56.511 56.287 0.131 0.000 0.849 151 K CB 1.628 34.241 32.500 0.188 0.000 1.100 151 K HN 0.788 nan 8.250 nan 0.000 0.434 152 G N 3.264 112.087 108.800 0.037 0.000 2.314 152 G HA2 -0.283 3.670 3.960 -0.012 0.000 0.292 152 G HA3 -0.283 3.670 3.960 -0.012 0.000 0.292 152 G C -0.647 174.302 174.900 0.081 0.000 1.059 152 G CA 1.068 46.183 45.100 0.024 0.000 0.982 152 G HN 0.719 nan 8.290 nan 0.000 0.505 153 Y N -2.237 118.095 120.300 0.053 0.000 2.675 153 Y HA 0.903 5.446 4.550 -0.012 0.000 0.328 153 Y C -0.362 175.689 175.900 0.252 0.000 1.092 153 Y CA -2.328 55.775 58.100 0.005 0.000 1.190 153 Y CB 1.610 39.935 38.460 -0.227 0.000 1.350 153 Y HN 0.710 nan 8.280 nan 0.000 0.525 154 F N 1.396 121.611 119.950 0.442 0.000 2.735 154 F HA 0.412 4.932 4.527 -0.011 0.000 0.316 154 F C -3.152 172.928 175.800 0.467 0.000 1.093 154 F CA -1.448 56.849 58.000 0.494 0.000 0.989 154 F CB 1.495 40.637 39.000 0.236 0.000 1.246 154 F HN 0.455 nan 8.300 nan 0.000 0.463 155 P HA 0.280 nan 4.420 nan 0.000 0.317 155 P C -0.941 176.311 177.300 -0.080 0.000 1.307 155 P CA -0.161 62.284 63.100 -1.091 0.000 0.749 155 P CB 1.209 32.178 31.700 -1.220 0.000 1.377 156 E N -0.043 120.044 120.200 -0.188 0.000 2.369 156 E HA 0.263 4.606 4.350 -0.012 0.000 0.255 156 E C -1.728 174.790 176.600 -0.138 0.000 1.172 156 E CA -1.104 55.223 56.400 -0.122 0.000 0.932 156 E CB -0.293 29.230 29.700 -0.295 0.000 1.040 156 E HN 0.458 nan 8.360 nan 0.000 0.454 157 P HA 0.393 nan 4.420 nan 0.000 0.292 157 P C -0.951 176.269 177.300 -0.132 0.000 1.304 157 P CA -0.573 62.460 63.100 -0.111 0.000 0.848 157 P CB 1.334 32.972 31.700 -0.103 0.000 1.260 158 V N -0.514 119.309 119.914 -0.152 0.000 2.841 158 V HA 0.422 4.535 4.120 -0.012 0.000 0.310 158 V C -0.275 175.743 176.094 -0.127 0.000 1.090 158 V CA -0.297 61.880 62.300 -0.204 0.000 0.930 158 V CB 2.330 33.880 31.823 -0.455 0.000 1.014 158 V HN 0.612 nan 8.190 nan 0.000 0.425 159 T N 3.507 117.990 114.554 -0.119 0.000 2.829 159 T HA 0.747 5.090 4.350 -0.012 0.000 0.280 159 T C -0.791 173.842 174.700 -0.111 0.000 0.999 159 T CA -0.448 61.596 62.100 -0.094 0.000 0.983 159 T CB 1.702 70.516 68.868 -0.089 0.000 0.968 159 T HN 0.390 nan 8.240 nan 0.000 0.446 160 V N 2.178 122.035 119.914 -0.096 0.000 2.709 160 V HA 0.849 4.962 4.120 -0.012 0.000 0.308 160 V C -0.043 175.959 176.094 -0.153 0.000 1.062 160 V CA -0.633 61.571 62.300 -0.161 0.000 0.901 160 V CB 2.191 33.943 31.823 -0.118 0.000 1.003 160 V HN 0.991 nan 8.190 nan 0.000 0.425 161 T N 2.618 116.995 114.554 -0.296 0.000 2.816 161 T HA 0.663 5.006 4.350 -0.012 0.000 0.299 161 T C -2.389 172.017 174.700 -0.489 0.000 1.230 161 T CA -0.350 61.631 62.100 -0.198 0.000 1.007 161 T CB 1.452 70.269 68.868 -0.086 0.000 1.289 161 T HN 0.509 nan 8.240 nan 0.000 0.508 162 W N 2.182 123.486 121.300 0.006 0.000 2.529 162 W HA 0.539 5.191 4.660 -0.013 0.000 0.321 162 W C 0.409 176.930 176.519 0.004 0.000 1.047 162 W CA -0.456 56.893 57.345 0.008 0.000 1.216 162 W CB 0.724 30.191 29.460 0.011 0.000 1.357 162 W HN 0.761 nan 8.180 nan 0.000 0.489 163 N N 1.958 120.748 118.700 0.149 0.000 2.705 163 N HA -0.242 4.491 4.740 -0.012 0.000 0.255 163 N C 0.287 175.825 175.510 0.047 0.000 1.008 163 N CA 1.577 54.683 53.050 0.094 0.000 0.742 163 N CB -1.510 37.050 38.487 0.120 0.000 0.906 163 N HN 0.559 nan 8.380 nan 0.000 0.541 164 S N -2.770 112.930 115.700 0.000 0.000 3.473 164 S HA -0.200 4.263 4.470 -0.012 0.000 0.339 164 S C 1.441 176.047 174.600 0.010 0.000 1.148 164 S CA 1.985 60.178 58.200 -0.012 0.000 0.969 164 S CB -1.385 61.810 63.200 -0.008 0.000 0.936 164 S HN 1.496 nan 8.310 nan 0.000 0.530 165 G N -0.802 108.021 108.800 0.038 0.000 2.313 165 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.215 165 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.215 165 G C 0.885 175.827 174.900 0.070 0.000 1.023 165 G CA 0.519 45.651 45.100 0.054 0.000 0.626 165 G HN 0.852 nan 8.290 nan 0.000 0.503 166 S N 0.223 115.961 115.700 0.064 0.000 2.413 166 S HA -0.074 4.389 4.470 -0.012 0.000 0.237 166 S C 1.216 175.858 174.600 0.070 0.000 1.044 166 S CA 1.313 59.547 58.200 0.058 0.000 1.024 166 S CB -0.199 63.032 63.200 0.052 0.000 0.829 166 S HN 0.529 nan 8.310 nan 0.000 0.475 167 L N 1.396 122.687 121.223 0.112 0.000 2.407 167 L HA 0.316 4.649 4.340 -0.012 0.000 0.261 167 L C 1.038 177.979 176.870 0.118 0.000 1.108 167 L CA -0.269 54.634 54.840 0.105 0.000 0.995 167 L CB 0.764 42.904 42.059 0.134 0.000 1.349 167 L HN 0.095 nan 8.230 nan 0.000 0.423 168 S N 0.129 115.875 115.700 0.077 0.000 2.398 168 S HA 0.057 4.520 4.470 -0.012 0.000 0.220 168 S C 1.099 175.731 174.600 0.054 0.000 1.046 168 S CA 0.100 58.345 58.200 0.075 0.000 0.953 168 S CB 0.384 63.615 63.200 0.052 0.000 0.856 168 S HN 0.645 nan 8.310 nan 0.000 0.506 169 S N 0.428 116.147 115.700 0.031 0.000 2.584 169 S HA 0.473 4.936 4.470 -0.012 0.000 0.270 169 S C 0.974 175.570 174.600 -0.006 0.000 1.346 169 S CA -0.029 58.182 58.200 0.018 0.000 1.018 169 S CB 0.359 63.564 63.200 0.009 0.000 0.899 169 S HN 0.936 nan 8.310 nan 0.000 0.542 170 G N -0.345 108.447 108.800 -0.013 0.000 2.323 170 G HA2 -0.133 3.820 3.960 -0.012 0.000 0.292 170 G HA3 -0.133 3.820 3.960 -0.012 0.000 0.292 170 G C -0.315 174.498 174.900 -0.146 0.000 1.040 170 G CA 0.138 45.187 45.100 -0.084 0.000 0.942 170 G HN 0.914 nan 8.290 nan 0.000 0.506 171 V N 0.365 120.256 119.914 -0.038 0.000 2.733 171 V HA 0.554 4.667 4.120 -0.012 0.000 0.306 171 V C -0.302 175.922 176.094 0.217 0.000 1.084 171 V CA -0.955 61.335 62.300 -0.017 0.000 0.905 171 V CB 2.171 34.040 31.823 0.077 0.000 1.010 171 V HN 0.479 nan 8.190 nan 0.000 0.424 172 H N 1.874 120.902 119.070 -0.070 0.000 2.823 172 H HA 0.446 4.997 4.556 -0.010 0.000 0.332 172 H C -0.844 174.356 175.328 -0.213 0.000 0.980 172 H CA -0.621 55.292 56.048 -0.225 0.000 1.286 172 H CB 2.057 31.595 29.762 -0.373 0.000 1.541 172 H HN 0.542 nan 8.280 nan 0.000 0.521 173 T N 4.676 119.174 114.554 -0.094 0.000 2.756 173 T HA 0.224 4.567 4.350 -0.012 0.000 0.290 173 T C -0.029 174.588 174.700 -0.139 0.000 0.985 173 T CA -0.539 61.571 62.100 0.017 0.000 0.955 173 T CB 0.160 69.079 68.868 0.084 0.000 0.930 173 T HN 0.211 nan 8.240 nan 0.000 0.451 174 F N 3.450 123.476 119.950 0.128 0.000 2.378 174 F HA 0.415 4.936 4.527 -0.010 0.000 0.319 174 F C -1.610 174.241 175.800 0.085 0.000 1.155 174 F CA -2.190 55.868 58.000 0.096 0.000 1.157 174 F CB 0.030 39.092 39.000 0.104 0.000 1.252 174 F HN 0.339 nan 8.300 nan 0.000 0.550 175 P HA 0.260 nan 4.420 nan 0.000 0.274 175 P C -1.059 176.351 177.300 0.185 0.000 1.231 175 P CA -0.401 62.798 63.100 0.165 0.000 0.790 175 P CB 0.630 32.409 31.700 0.131 0.000 0.951 176 A N 1.827 124.735 122.820 0.146 0.000 2.346 176 A HA 0.546 4.859 4.320 -0.012 0.000 0.252 176 A C -0.013 177.681 177.584 0.184 0.000 1.089 176 A CA -0.104 52.031 52.037 0.164 0.000 0.797 176 A CB -0.009 19.048 19.000 0.095 0.000 1.047 176 A HN 0.467 nan 8.150 nan 0.000 0.494 177 V N -1.073 118.963 119.914 0.204 0.000 3.007 177 V HA 0.670 4.783 4.120 -0.012 0.000 0.311 177 V C -0.731 175.447 176.094 0.140 0.000 1.120 177 V CA -1.004 61.396 62.300 0.166 0.000 0.980 177 V CB 1.547 33.425 31.823 0.093 0.000 1.033 177 V HN 0.813 nan 8.190 nan 0.000 0.429 178 L N 3.282 124.538 121.223 0.055 0.000 2.295 178 L HA 0.656 4.989 4.340 -0.012 0.000 0.288 178 L C 0.927 177.738 176.870 -0.098 0.000 1.079 178 L CA 1.515 56.281 54.840 -0.122 0.000 0.830 178 L CB 0.639 42.612 42.059 -0.143 0.000 1.200 178 L HN 1.163 nan 8.230 nan 0.000 0.438 179 Q N 2.134 121.862 119.800 -0.120 0.000 2.495 179 Q HA 0.224 4.557 4.340 -0.012 0.000 0.556 179 Q C 0.767 176.709 176.000 -0.097 0.000 1.059 179 Q CA 0.900 56.655 55.803 -0.079 0.000 0.593 179 Q CB -0.772 27.930 28.738 -0.059 0.000 4.372 179 Q HN 0.661 nan 8.270 nan 0.000 0.292 180 S N 1.158 116.803 115.700 -0.091 0.000 4.139 180 S HA 0.440 4.903 4.470 -0.012 0.000 0.215 180 S C 0.286 174.808 174.600 -0.131 0.000 1.390 180 S CA 0.856 59.002 58.200 -0.090 0.000 0.885 180 S CB -1.230 61.933 63.200 -0.061 0.000 1.560 180 S HN 1.146 nan 8.310 nan 0.000 0.449 181 D N 1.137 121.437 120.400 -0.167 0.000 2.701 181 D HA -0.162 4.471 4.640 -0.012 0.000 0.235 181 D C -0.086 176.036 176.300 -0.296 0.000 1.155 181 D CA 1.321 55.184 54.000 -0.228 0.000 0.649 181 D CB -2.054 38.635 40.800 -0.185 0.000 1.050 181 D HN 0.557 nan 8.370 nan 0.000 0.425 182 L N -2.692 118.343 121.223 -0.314 0.000 2.710 182 L HA 0.622 4.955 4.340 -0.012 0.000 0.260 182 L C -0.559 176.069 176.870 -0.402 0.000 0.993 182 L CA -1.382 53.289 54.840 -0.282 0.000 0.877 182 L CB 1.640 43.626 42.059 -0.123 0.000 1.461 182 L HN 0.226 nan 8.230 nan 0.000 0.413 183 Y N -0.284 119.834 120.300 -0.302 0.000 2.335 183 Y HA 0.610 5.153 4.550 -0.011 0.000 0.323 183 Y C 0.379 175.860 175.900 -0.698 0.000 1.224 183 Y CA -0.217 57.535 58.100 -0.578 0.000 1.241 183 Y CB 1.839 39.761 38.460 -0.898 0.000 1.235 183 Y HN 0.358 nan 8.280 nan 0.000 0.492 184 T N 3.949 118.397 114.554 -0.177 0.000 2.912 184 T HA 0.672 5.015 4.350 -0.012 0.000 0.299 184 T C -1.415 173.343 174.700 0.098 0.000 1.052 184 T CA -0.716 61.368 62.100 -0.026 0.000 0.996 184 T CB 1.437 70.319 68.868 0.024 0.000 1.070 184 T HN 0.551 nan 8.240 nan 0.000 0.465 185 L N 0.293 121.638 121.223 0.204 0.000 2.600 185 L HA 1.004 5.337 4.340 -0.012 0.000 0.257 185 L C -0.807 176.203 176.870 0.233 0.000 1.048 185 L CA -0.616 54.367 54.840 0.239 0.000 0.869 185 L CB 1.834 44.077 42.059 0.306 0.000 1.482 185 L HN 0.753 nan 8.230 nan 0.000 0.408 186 S N -0.511 115.349 115.700 0.268 0.000 2.705 186 S HA 0.998 5.461 4.470 -0.012 0.000 0.280 186 S C -0.884 173.968 174.600 0.421 0.000 1.174 186 S CA -0.069 58.300 58.200 0.282 0.000 0.823 186 S CB 1.178 64.495 63.200 0.195 0.000 1.162 186 S HN 1.941 nan 8.310 nan 0.000 0.487 187 S N -0.241 115.728 115.700 0.448 0.000 2.542 187 S HA 0.732 5.195 4.470 -0.012 0.000 0.276 187 S C -0.831 174.033 174.600 0.441 0.000 1.148 187 S CA -0.333 58.184 58.200 0.529 0.000 0.886 187 S CB 1.002 64.512 63.200 0.516 0.000 1.109 187 S HN 1.856 nan 8.310 nan 0.000 0.458 188 S N 0.975 116.855 115.700 0.300 0.000 2.578 188 S HA 0.884 5.347 4.470 -0.012 0.000 0.301 188 S C -0.650 173.765 174.600 -0.309 0.000 1.091 188 S CA -0.729 57.473 58.200 0.004 0.000 1.032 188 S CB 1.546 64.781 63.200 0.058 0.000 1.064 188 S HN 1.937 nan 8.310 nan 0.000 0.508 189 V N 1.746 121.324 119.914 -0.560 0.000 2.841 189 V HA 0.773 4.886 4.120 -0.012 0.000 0.310 189 V C -1.105 174.739 176.094 -0.417 0.000 1.090 189 V CA -0.217 61.681 62.300 -0.670 0.000 0.930 189 V CB 2.267 33.321 31.823 -1.281 0.000 1.014 189 V HN 1.177 nan 8.190 nan 0.000 0.425 190 T N 5.534 119.907 114.554 -0.302 0.000 2.829 190 T HA 0.826 5.169 4.350 -0.012 0.000 0.280 190 T C -0.681 173.929 174.700 -0.149 0.000 0.999 190 T CA -0.507 61.472 62.100 -0.201 0.000 0.983 190 T CB 1.469 70.236 68.868 -0.168 0.000 0.968 190 T HN 1.196 nan 8.240 nan 0.000 0.446 191 V N 0.359 120.204 119.914 -0.114 0.000 3.178 191 V HA 0.669 4.782 4.120 -0.012 0.000 0.302 191 V C -3.092 172.969 176.094 -0.055 0.000 1.262 191 V CA -3.012 59.243 62.300 -0.076 0.000 1.030 191 V CB 1.577 33.358 31.823 -0.069 0.000 1.074 191 V HN 0.519 nan 8.190 nan 0.000 0.438 192 P HA 0.259 nan 4.420 nan 0.000 0.271 192 P C 0.542 177.827 177.300 -0.026 0.000 1.244 192 P CA 0.032 63.115 63.100 -0.028 0.000 0.793 192 P CB 0.457 32.145 31.700 -0.019 0.000 0.984 193 S N -1.084 114.604 115.700 -0.020 0.000 2.593 193 S HA -0.016 4.447 4.470 -0.012 0.000 0.217 193 S C 1.447 176.041 174.600 -0.010 0.000 0.966 193 S CA 0.404 58.595 58.200 -0.016 0.000 0.914 193 S CB -0.557 62.634 63.200 -0.014 0.000 0.776 193 S HN 0.395 nan 8.310 nan 0.000 0.523 194 S N 2.499 118.194 115.700 -0.009 0.000 2.425 194 S HA 0.058 4.521 4.470 -0.012 0.000 0.225 194 S C -1.016 173.583 174.600 -0.003 0.000 1.024 194 S CA 0.457 58.654 58.200 -0.005 0.000 0.951 194 S CB -1.196 62.001 63.200 -0.005 0.000 0.796 194 S HN 0.395 nan 8.310 nan 0.000 0.498 195 P HA 0.098 nan 4.420 nan 0.000 0.224 195 P C 0.600 177.902 177.300 0.003 0.000 1.157 195 P CA 0.829 63.929 63.100 -0.001 0.000 0.799 195 P CB 0.296 31.992 31.700 -0.006 0.000 0.809 196 R N -0.654 119.845 120.500 -0.002 0.000 2.725 196 R HA 0.266 4.599 4.340 -0.012 0.000 0.277 196 R C -2.314 173.986 176.300 0.001 0.000 0.987 196 R CA -2.048 54.053 56.100 0.003 0.000 0.901 196 R CB 1.626 31.924 30.300 -0.002 0.000 1.207 196 R HN -0.133 nan 8.270 nan 0.000 0.463 197 P HA 0.032 nan 4.420 nan 0.000 0.249 197 P C 0.466 177.774 177.300 0.014 0.000 1.241 197 P CA 0.344 63.452 63.100 0.013 0.000 0.781 197 P CB 0.440 32.148 31.700 0.014 0.000 1.088 198 S N 0.295 116.001 115.700 0.010 0.000 2.369 198 S HA -0.193 4.270 4.470 -0.012 0.000 0.225 198 S C 1.013 175.621 174.600 0.014 0.000 1.043 198 S CA 1.405 59.611 58.200 0.010 0.000 1.074 198 S CB -0.583 62.621 63.200 0.007 0.000 0.962 198 S HN 0.393 nan 8.310 nan 0.000 0.433 199 E N -0.141 120.068 120.200 0.016 0.000 2.284 199 E HA 0.468 4.811 4.350 -0.012 0.000 0.255 199 E C -0.593 176.026 176.600 0.031 0.000 1.052 199 E CA -0.445 55.968 56.400 0.022 0.000 0.904 199 E CB 0.860 30.573 29.700 0.021 0.000 1.217 199 E HN -0.037 nan 8.360 nan 0.000 0.438 200 T N 0.583 115.159 114.554 0.037 0.000 2.889 200 T HA 0.423 4.766 4.350 -0.012 0.000 0.291 200 T C -0.991 173.753 174.700 0.072 0.000 0.995 200 T CA -0.392 61.739 62.100 0.050 0.000 1.092 200 T CB 0.609 69.504 68.868 0.045 0.000 0.954 200 T HN 0.071 nan 8.240 nan 0.000 0.506 201 V N 3.156 123.130 119.914 0.100 0.000 2.567 201 V HA 0.639 4.752 4.120 -0.012 0.000 0.298 201 V C -0.076 176.158 176.094 0.233 0.000 1.047 201 V CA -0.748 61.652 62.300 0.167 0.000 0.880 201 V CB 1.998 33.904 31.823 0.137 0.000 1.009 201 V HN 1.036 nan 8.190 nan 0.000 0.429 202 T N 3.376 118.086 114.554 0.261 0.000 2.896 202 T HA 0.551 4.894 4.350 -0.012 0.000 0.297 202 T C -0.435 174.235 174.700 -0.050 0.000 1.108 202 T CA -0.547 61.649 62.100 0.161 0.000 1.004 202 T CB 1.580 70.474 68.868 0.044 0.000 1.159 202 T HN 0.867 nan 8.240 nan 0.000 0.499 203 c N 3.308 121.655 118.600 -0.422 0.000 2.307 203 c HA 0.701 5.264 4.570 -0.012 0.000 0.340 203 c C 0.060 173.842 174.090 -0.513 0.000 1.275 203 c CA -1.191 54.515 56.329 -1.039 0.000 1.811 203 c CB -1.233 40.630 42.510 -1.079 0.000 2.372 203 c HN 0.898 nan 8.230 nan 0.000 0.531 204 N N 1.428 119.849 118.700 -0.466 0.000 2.527 204 N HA 0.464 5.197 4.740 -0.012 0.000 0.236 204 N C -0.779 174.578 175.510 -0.255 0.000 0.999 204 N CA -0.299 52.593 53.050 -0.263 0.000 0.935 204 N CB 1.147 39.523 38.487 -0.184 0.000 1.132 204 N HN 0.595 nan 8.380 nan 0.000 0.511 205 V N 1.347 121.133 119.914 -0.213 0.000 2.407 205 V HA 0.721 4.834 4.120 -0.012 0.000 0.278 205 V C 0.132 176.148 176.094 -0.130 0.000 1.037 205 V CA -0.715 61.478 62.300 -0.178 0.000 0.900 205 V CB 0.911 32.634 31.823 -0.167 0.000 0.983 205 V HN 0.706 nan 8.190 nan 0.000 0.459 206 A N 3.839 126.587 122.820 -0.119 0.000 2.343 206 A HA 0.662 4.975 4.320 -0.012 0.000 0.316 206 A C -0.568 176.971 177.584 -0.075 0.000 1.104 206 A CA -0.498 51.485 52.037 -0.091 0.000 0.768 206 A CB 0.833 19.777 19.000 -0.093 0.000 1.213 206 A HN 0.955 nan 8.150 nan 0.000 0.456 207 H N 4.590 123.555 119.070 -0.175 0.000 2.675 207 H HA 0.275 4.824 4.556 -0.012 0.000 0.258 207 H C -2.332 172.911 175.328 -0.143 0.000 1.271 207 H CA -1.716 54.207 56.048 -0.209 0.000 1.462 207 H CB 1.461 31.074 29.762 -0.248 0.000 1.467 207 H HN 0.376 nan 8.280 nan 0.000 0.501 208 P HA -0.256 nan 4.420 nan 0.000 0.216 208 P C 1.492 178.583 177.300 -0.349 0.000 1.167 208 P CA 2.615 65.529 63.100 -0.311 0.000 0.933 208 P CB 0.064 31.613 31.700 -0.251 0.000 0.793 209 A N -0.667 121.838 122.820 -0.524 0.000 2.093 209 A HA -0.204 4.109 4.320 -0.012 0.000 0.222 209 A C 1.834 179.324 177.584 -0.156 0.000 1.162 209 A CA 2.314 54.157 52.037 -0.323 0.000 0.655 209 A CB -1.328 17.485 19.000 -0.311 0.000 0.805 209 A HN 0.404 nan 8.150 nan 0.000 0.461 210 S N -2.514 113.109 115.700 -0.128 0.000 2.741 210 S HA 0.376 4.839 4.470 -0.012 0.000 0.247 210 S C 0.352 174.963 174.600 0.018 0.000 1.050 210 S CA 0.522 58.753 58.200 0.052 0.000 1.025 210 S CB -0.296 63.040 63.200 0.227 0.000 0.897 210 S HN 0.555 nan 8.310 nan 0.000 0.508 211 S N 1.535 117.209 115.700 -0.043 0.000 3.348 211 S HA -0.138 4.325 4.470 -0.012 0.000 0.366 211 S C 0.070 174.660 174.600 -0.017 0.000 0.953 211 S CA 1.027 59.204 58.200 -0.039 0.000 1.255 211 S CB -1.662 61.521 63.200 -0.028 0.000 0.906 211 S HN 0.780 nan 8.310 nan 0.000 0.495 212 T N 2.379 116.930 114.554 -0.006 0.000 2.779 212 T HA 0.501 4.844 4.350 -0.012 0.000 0.280 212 T C -0.186 174.499 174.700 -0.024 0.000 0.987 212 T CA -0.599 61.503 62.100 0.003 0.000 0.966 212 T CB 1.281 70.174 68.868 0.042 0.000 0.933 212 T HN 0.073 nan 8.240 nan 0.000 0.442 213 K N 2.966 123.343 120.400 -0.037 0.000 2.427 213 K HA 0.744 5.058 4.320 -0.012 0.000 0.252 213 K C -1.767 174.799 176.600 -0.056 0.000 0.931 213 K CA -0.784 55.470 56.287 -0.055 0.000 0.793 213 K CB 1.962 34.430 32.500 -0.053 0.000 1.211 213 K HN 0.432 nan 8.250 nan 0.000 0.426 214 V N 3.037 122.906 119.914 -0.075 0.000 2.891 214 V HA 0.329 4.442 4.120 -0.012 0.000 0.304 214 V C -1.296 174.743 176.094 -0.092 0.000 1.171 214 V CA -1.031 61.224 62.300 -0.074 0.000 0.943 214 V CB 2.348 34.123 31.823 -0.080 0.000 1.037 214 V HN 0.705 nan 8.190 nan 0.000 0.427 215 D N 3.256 123.611 120.400 -0.074 0.000 2.308 215 D HA 0.518 5.151 4.640 -0.012 0.000 0.242 215 D C -0.612 175.653 176.300 -0.059 0.000 1.059 215 D CA -0.573 53.378 54.000 -0.081 0.000 0.830 215 D CB 2.542 43.307 40.800 -0.059 0.000 1.161 215 D HN 0.384 nan 8.370 nan 0.000 0.494 216 K N 2.036 122.395 120.400 -0.068 0.000 2.483 216 K HA 0.211 4.524 4.320 -0.012 0.000 0.256 216 K C -0.720 175.888 176.600 0.014 0.000 0.961 216 K CA -0.745 55.529 56.287 -0.021 0.000 0.873 216 K CB 1.021 33.508 32.500 -0.021 0.000 1.107 216 K HN 0.166 nan 8.250 nan 0.000 0.432 217 K N 5.333 125.756 120.400 0.038 0.000 2.249 217 K HA 0.242 4.555 4.320 -0.012 0.000 0.280 217 K C -0.348 176.310 176.600 0.096 0.000 1.033 217 K CA -0.575 55.752 56.287 0.067 0.000 0.946 217 K CB 0.532 33.062 32.500 0.050 0.000 1.005 217 K HN 0.530 nan 8.250 nan 0.000 0.469 218 I N 6.677 127.326 120.570 0.132 0.000 2.281 218 I HA 0.076 4.239 4.170 -0.012 0.000 0.293 218 I C 0.171 176.339 176.117 0.086 0.000 1.085 218 I CA -0.505 60.872 61.300 0.129 0.000 1.257 218 I CB 0.073 38.174 38.000 0.169 0.000 1.430 218 I HN 0.374 nan 8.210 nan 0.000 0.489 219 V N 5.726 125.682 119.914 0.070 0.000 2.732 219 V HA 0.683 4.796 4.120 -0.012 0.000 0.310 219 V C -2.348 173.771 176.094 0.042 0.000 1.053 219 V CA -2.166 60.164 62.300 0.050 0.000 0.957 219 V CB 1.119 32.968 31.823 0.044 0.000 1.018 219 V HN 0.430 nan 8.190 nan 0.000 0.452 220 P HA 0.270 nan 4.420 nan 0.000 0.270 220 P C -0.178 177.135 177.300 0.022 0.000 1.221 220 P CA 0.107 63.221 63.100 0.024 0.000 0.788 220 P CB 0.171 31.881 31.700 0.018 0.000 0.904 221 R N -0.941 119.569 120.500 0.017 0.000 3.853 221 R HA -0.152 4.181 4.340 -0.012 0.000 0.500 221 R C -0.279 176.030 176.300 0.016 0.000 0.241 221 R CA 0.451 56.559 56.100 0.014 0.000 1.562 221 R CB -1.564 28.744 30.300 0.013 0.000 1.072 221 R HN 0.759 nan 8.270 nan 0.000 0.532 222 D N 0.000 120.407 120.400 0.012 0.000 6.856 222 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 222 D CA 0.000 54.006 54.000 0.010 0.000 0.868 222 D CB 0.000 40.812 40.800 0.020 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683