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 1vpv_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVKILVDSTA DVPFSWXEKY DIDSIPLYVV WEDGRSEPDE REPEEIXNFY DATA SEQUENCE KRIREAGSVP KTSQPSVEDF KKRYLKYKEE DYDVVLVLTL SSKLSGTYNS DATA SEQUENCE AVLASKEVDI PVYVVDTLLA SGAIPLPARV AREXLENGAT IEEVLKKLDE DATA SEQUENCE RXKNKDFKAI FYVSNFDYLV KGGRVXXXXX FVGNLLKIRV CLHIENGELI DATA SEQUENCE PYRKVRGDKK AIEALIEKLR EDTPEGSKLR VIGVHADNEA GVVELLNTLR DATA SEQUENCE KSYEVVDEII SPXGKVITTH VGPGTVGFGI EVLERK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.742 176.600 0.236 0.000 0.988 2 K CA 0.000 56.344 56.287 0.094 0.000 0.838 2 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 3 V N 2.667 122.717 119.914 0.226 0.000 2.409 3 V HA 0.339 4.457 4.120 -0.003 0.000 0.291 3 V C -0.191 175.906 176.094 0.005 0.000 1.020 3 V CA -0.838 61.542 62.300 0.135 0.000 0.848 3 V CB 1.583 33.430 31.823 0.039 0.000 0.990 3 V HN 0.551 nan 8.190 nan 0.000 0.430 4 K N 4.409 124.593 120.400 -0.359 0.000 2.218 4 K HA 0.589 4.907 4.320 -0.003 0.000 0.276 4 K C -0.879 175.489 176.600 -0.387 0.000 1.022 4 K CA -0.045 55.791 56.287 -0.752 0.000 0.946 4 K CB 0.796 32.437 32.500 -1.431 0.000 1.000 4 K HN 0.624 nan 8.250 nan 0.000 0.468 5 I N 5.021 125.416 120.570 -0.292 0.000 2.378 5 I HA 0.303 4.471 4.170 -0.003 0.000 0.291 5 I C -1.043 175.000 176.117 -0.123 0.000 0.992 5 I CA -1.204 60.010 61.300 -0.144 0.000 1.154 5 I CB 1.480 39.439 38.000 -0.068 0.000 1.315 5 I HN 0.444 nan 8.210 nan 0.000 0.448 6 L N 8.869 130.076 121.223 -0.026 0.000 2.333 6 L HA 0.683 5.021 4.340 -0.003 0.000 0.280 6 L C -0.449 176.477 176.870 0.093 0.000 1.004 6 L CA -0.432 54.451 54.840 0.071 0.000 0.820 6 L CB 1.718 43.917 42.059 0.232 0.000 1.247 6 L HN 0.426 nan 8.230 nan 0.000 0.416 7 V N 1.056 121.012 119.914 0.069 0.000 3.096 7 V HA 0.803 4.921 4.120 -0.003 0.000 0.319 7 V C -0.578 175.547 176.094 0.052 0.000 1.103 7 V CA -0.635 61.700 62.300 0.059 0.000 1.016 7 V CB 1.791 33.623 31.823 0.015 0.000 1.090 7 V HN 0.892 nan 8.190 nan 0.000 0.449 8 D N 0.473 120.899 120.400 0.042 0.000 2.388 8 D HA 0.366 5.004 4.640 -0.003 0.000 0.254 8 D C 1.243 177.503 176.300 -0.066 0.000 1.111 8 D CA 0.086 54.082 54.000 -0.008 0.000 0.993 8 D CB 1.460 42.285 40.800 0.042 0.000 1.118 8 D HN 0.754 nan 8.370 nan 0.000 0.502 9 S N -0.658 114.973 115.700 -0.115 0.000 2.442 9 S HA -0.236 4.232 4.470 -0.003 0.000 0.236 9 S C 1.846 176.363 174.600 -0.138 0.000 1.007 9 S CA 1.215 59.332 58.200 -0.138 0.000 0.965 9 S CB -1.391 61.700 63.200 -0.181 0.000 0.773 9 S HN 0.745 nan 8.310 nan 0.000 0.504 10 T N -0.976 113.506 114.554 -0.121 0.000 3.113 10 T HA 0.304 4.652 4.350 -0.003 0.000 0.263 10 T C 1.674 176.299 174.700 -0.125 0.000 1.143 10 T CA 0.657 62.682 62.100 -0.125 0.000 1.090 10 T CB -0.484 68.317 68.868 -0.112 0.000 0.922 10 T HN 0.524 nan 8.240 nan 0.000 0.521 11 A N 1.672 124.426 122.820 -0.110 0.000 2.119 11 A HA 0.099 4.417 4.320 -0.003 0.000 0.217 11 A C 0.989 178.479 177.584 -0.158 0.000 1.153 11 A CA 0.688 52.657 52.037 -0.114 0.000 0.692 11 A CB -0.544 18.408 19.000 -0.081 0.000 0.799 11 A HN 0.528 nan 8.150 nan 0.000 0.458 12 D N -0.943 119.347 120.400 -0.182 0.000 2.686 12 D HA -0.133 4.505 4.640 -0.003 0.000 0.235 12 D C -0.008 176.106 176.300 -0.310 0.000 1.160 12 D CA 1.003 54.857 54.000 -0.243 0.000 0.645 12 D CB -1.846 38.816 40.800 -0.230 0.000 1.039 12 D HN 0.315 nan 8.370 nan 0.000 0.423 13 V N 0.413 120.159 119.914 -0.278 0.000 2.585 13 V HA 0.151 4.269 4.120 -0.003 0.000 0.296 13 V C -1.764 174.041 176.094 -0.483 0.000 1.035 13 V CA -0.997 61.125 62.300 -0.297 0.000 1.084 13 V CB 0.832 32.586 31.823 -0.115 0.000 0.953 13 V HN -0.009 nan 8.190 nan 0.000 0.483 14 P HA 0.094 nan 4.420 nan 0.000 0.266 14 P C 0.155 177.197 177.300 -0.430 0.000 1.195 14 P CA 0.169 62.842 63.100 -0.712 0.000 0.768 14 P CB 0.293 31.350 31.700 -1.072 0.000 0.838 15 F N 0.925 120.818 119.950 -0.095 0.000 2.126 15 F HA -0.215 4.310 4.527 -0.004 0.000 0.299 15 F C 2.429 178.262 175.800 0.056 0.000 1.096 15 F CA 2.188 60.179 58.000 -0.015 0.000 1.255 15 F CB -1.630 37.364 39.000 -0.010 0.000 0.997 15 F HN 0.284 nan 8.300 nan 0.000 0.479 16 S N -2.124 113.722 115.700 0.242 0.000 2.453 16 S HA -0.106 4.362 4.470 -0.003 0.000 0.231 16 S C 0.749 175.559 174.600 0.349 0.000 1.005 16 S CA 0.041 58.400 58.200 0.265 0.000 0.949 16 S CB -0.624 62.729 63.200 0.255 0.000 0.774 16 S HN 0.180 nan 8.310 nan 0.000 0.510 20 K N -0.545 119.805 120.400 -0.083 0.000 2.057 20 K HA -0.028 4.290 4.320 -0.003 0.000 0.206 20 K C 1.094 177.399 176.600 -0.491 0.000 1.050 20 K CA 1.928 58.021 56.287 -0.324 0.000 0.935 20 K CB -0.097 32.126 32.500 -0.462 0.000 0.715 20 K HN 0.335 nan 8.250 nan 0.000 0.439 21 Y N 0.642 120.923 120.300 -0.032 0.000 2.555 21 Y HA 0.168 4.716 4.550 -0.003 0.000 0.259 21 Y C -0.440 175.450 175.900 -0.017 0.000 1.179 21 Y CA -0.647 57.416 58.100 -0.061 0.000 1.230 21 Y CB 0.273 38.657 38.460 -0.126 0.000 1.146 21 Y HN 0.154 nan 8.280 nan 0.000 0.526 22 D N 1.346 121.804 120.400 0.095 0.000 2.735 22 D HA -0.226 4.412 4.640 -0.003 0.000 0.235 22 D C -0.741 175.578 176.300 0.032 0.000 1.175 22 D CA 0.637 54.679 54.000 0.069 0.000 0.683 22 D CB -1.085 39.765 40.800 0.083 0.000 1.008 22 D HN 0.390 nan 8.370 nan 0.000 0.416 23 I N 0.773 121.388 120.570 0.074 0.000 2.378 23 I HA 0.320 4.489 4.170 -0.003 0.000 0.291 23 I C 0.478 176.622 176.117 0.046 0.000 0.992 23 I CA -0.954 60.378 61.300 0.052 0.000 1.154 23 I CB 1.690 39.766 38.000 0.125 0.000 1.315 23 I HN -0.033 nan 8.210 nan 0.000 0.448 24 D N 3.449 123.855 120.400 0.009 0.000 2.272 24 D HA 0.401 5.039 4.640 -0.003 0.000 0.247 24 D C -0.934 175.395 176.300 0.049 0.000 0.990 24 D CA -0.160 53.869 54.000 0.048 0.000 0.931 24 D CB 2.072 42.925 40.800 0.088 0.000 1.195 24 D HN 0.329 nan 8.370 nan 0.000 0.477 25 S N 1.866 117.587 115.700 0.036 0.000 2.498 25 S HA 0.510 4.978 4.470 -0.003 0.000 0.317 25 S C -0.593 173.977 174.600 -0.050 0.000 1.090 25 S CA -0.798 57.398 58.200 -0.006 0.000 1.089 25 S CB 0.319 63.507 63.200 -0.020 0.000 0.997 25 S HN 0.440 nan 8.310 nan 0.000 0.470 26 I N 6.645 127.156 120.570 -0.097 0.000 2.331 26 I HA 0.505 4.673 4.170 -0.003 0.000 0.292 26 I C -2.418 173.537 176.117 -0.271 0.000 0.998 26 I CA -2.637 58.531 61.300 -0.220 0.000 1.267 26 I CB 1.683 39.450 38.000 -0.389 0.000 1.386 26 I HN 0.407 nan 8.210 nan 0.000 0.476 27 P HA 0.187 nan 4.420 nan 0.000 0.276 27 P C -0.743 176.217 177.300 -0.566 0.000 1.235 27 P CA -0.207 62.660 63.100 -0.388 0.000 0.772 27 P CB 0.761 32.226 31.700 -0.391 0.000 0.871 28 L N 3.864 124.815 121.223 -0.454 0.000 2.488 28 L HA 0.347 4.685 4.340 -0.003 0.000 0.249 28 L C 0.188 176.691 176.870 -0.612 0.000 1.151 28 L CA -0.118 54.438 54.840 -0.473 0.000 0.806 28 L CB -0.072 41.868 42.059 -0.198 0.000 1.261 28 L HN 0.321 nan 8.230 nan 0.000 0.484 29 Y N -1.192 119.065 120.300 -0.071 0.000 2.468 29 Y HA 0.630 5.179 4.550 -0.003 0.000 0.342 29 Y C -0.437 175.417 175.900 -0.077 0.000 1.021 29 Y CA -1.013 57.048 58.100 -0.065 0.000 1.079 29 Y CB 1.693 40.128 38.460 -0.041 0.000 1.226 29 Y HN 0.013 nan 8.280 nan 0.000 0.460 30 V N 3.503 123.469 119.914 0.087 0.000 2.409 30 V HA 0.478 4.597 4.120 -0.003 0.000 0.291 30 V C -0.926 175.143 176.094 -0.040 0.000 1.020 30 V CA -0.829 61.441 62.300 -0.050 0.000 0.848 30 V CB 1.572 33.330 31.823 -0.109 0.000 0.990 30 V HN 0.543 nan 8.190 nan 0.000 0.430 31 V N 4.545 124.388 119.914 -0.118 0.000 2.350 31 V HA 0.423 4.541 4.120 -0.003 0.000 0.285 31 V C -0.583 175.441 176.094 -0.118 0.000 1.014 31 V CA -0.829 61.448 62.300 -0.038 0.000 0.831 31 V CB 1.269 33.093 31.823 0.001 0.000 1.000 31 V HN 0.872 nan 8.190 nan 0.000 0.433 32 W N 1.913 123.248 121.300 0.059 0.000 2.161 32 W HA 0.355 5.013 4.660 -0.003 0.000 0.344 32 W C 1.634 178.166 176.519 0.022 0.000 1.262 32 W CA -0.229 57.142 57.345 0.043 0.000 1.270 32 W CB 0.463 29.947 29.460 0.041 0.000 1.126 32 W HN 0.625 nan 8.180 nan 0.000 0.598 33 E N 0.630 121.002 120.200 0.286 0.000 2.147 33 E HA -0.322 4.026 4.350 -0.003 0.000 0.199 33 E C 1.394 178.069 176.600 0.124 0.000 1.005 33 E CA 1.898 58.389 56.400 0.153 0.000 0.810 33 E CB -0.005 29.771 29.700 0.128 0.000 0.736 33 E HN 0.536 nan 8.360 nan 0.000 0.460 34 D N -1.728 118.758 120.400 0.144 0.000 2.363 34 D HA 0.014 4.652 4.640 -0.003 0.000 0.226 34 D C 1.184 177.534 176.300 0.084 0.000 1.020 34 D CA 0.839 54.890 54.000 0.085 0.000 0.892 34 D CB 0.179 41.009 40.800 0.049 0.000 0.900 34 D HN 0.297 nan 8.370 nan 0.000 0.531 35 G N 0.168 109.037 108.800 0.115 0.000 2.175 35 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.244 35 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.244 35 G C 0.270 175.234 174.900 0.106 0.000 0.982 35 G CA -0.178 44.975 45.100 0.087 0.000 0.641 35 G HN 0.447 nan 8.290 nan 0.000 0.527 36 R N 0.869 121.464 120.500 0.158 0.000 2.537 36 R HA 0.486 4.824 4.340 -0.003 0.000 0.280 36 R C 0.536 177.003 176.300 0.279 0.000 1.058 36 R CA 0.851 57.060 56.100 0.181 0.000 1.057 36 R CB 1.039 31.427 30.300 0.146 0.000 0.973 36 R HN 0.409 nan 8.270 nan 0.000 0.438 37 S N 2.055 117.876 115.700 0.201 0.000 2.536 37 S HA 0.391 4.859 4.470 -0.003 0.000 0.298 37 S C -1.026 173.710 174.600 0.226 0.000 1.083 37 S CA -0.896 57.420 58.200 0.192 0.000 0.995 37 S CB 1.522 64.761 63.200 0.065 0.000 1.058 37 S HN 0.657 nan 8.310 nan 0.000 0.488 38 E N 2.337 122.691 120.200 0.257 0.000 2.340 38 E HA 0.636 4.984 4.350 -0.003 0.000 0.273 38 E C -3.123 173.591 176.600 0.190 0.000 0.891 38 E CA -2.445 54.089 56.400 0.224 0.000 0.757 38 E CB 1.953 31.809 29.700 0.260 0.000 1.231 38 E HN 0.419 nan 8.360 nan 0.000 0.439 39 P HA 0.116 nan 4.420 nan 0.000 0.281 39 P C -0.678 176.546 177.300 -0.126 0.000 1.249 39 P CA -0.355 62.732 63.100 -0.022 0.000 0.810 39 P CB 0.750 32.436 31.700 -0.023 0.000 1.008 40 D N 1.785 122.044 120.400 -0.235 0.000 2.619 40 D HA 0.052 4.690 4.640 -0.003 0.000 0.224 40 D C -0.306 175.881 176.300 -0.188 0.000 1.133 40 D CA -0.014 53.837 54.000 -0.247 0.000 1.017 40 D CB -0.270 40.364 40.800 -0.277 0.000 1.077 40 D HN 0.100 nan 8.370 nan 0.000 0.503 41 E N 1.520 121.640 120.200 -0.133 0.000 2.313 41 E HA 0.138 4.486 4.350 -0.003 0.000 0.276 41 E C 0.363 176.940 176.600 -0.037 0.000 1.031 41 E CA -0.433 55.918 56.400 -0.082 0.000 0.857 41 E CB 0.920 30.588 29.700 -0.054 0.000 1.040 41 E HN 0.168 nan 8.360 nan 0.000 0.408 42 R N 2.785 123.293 120.500 0.012 0.000 3.268 42 R HA 0.087 4.426 4.340 -0.003 0.000 0.217 42 R C -0.091 176.331 176.300 0.203 0.000 1.568 42 R CA -0.194 55.996 56.100 0.150 0.000 1.322 42 R CB -0.946 29.433 30.300 0.131 0.000 1.280 42 R HN 0.429 nan 8.270 nan 0.000 0.667 43 E N 1.599 121.850 120.200 0.085 0.000 2.274 43 E HA 0.372 4.720 4.350 -0.003 0.000 0.269 43 E C -2.288 174.132 176.600 -0.301 0.000 0.891 43 E CA -1.997 54.318 56.400 -0.142 0.000 0.784 43 E CB 1.902 31.549 29.700 -0.088 0.000 1.225 43 E HN -0.051 nan 8.360 nan 0.000 0.412 44 P HA -0.188 nan 4.420 nan 0.000 0.216 44 P C 1.135 178.300 177.300 -0.225 0.000 1.153 44 P CA 2.513 65.247 63.100 -0.610 0.000 0.858 44 P CB 0.167 31.445 31.700 -0.704 0.000 0.789 45 E N 0.761 120.852 120.200 -0.182 0.000 2.051 45 E HA -0.266 4.083 4.350 -0.003 0.000 0.192 45 E C 1.991 178.556 176.600 -0.057 0.000 0.991 45 E CA 1.582 57.929 56.400 -0.089 0.000 0.799 45 E CB -1.529 28.129 29.700 -0.071 0.000 0.748 45 E HN 0.432 nan 8.360 nan 0.000 0.449 46 E N -0.688 119.474 120.200 -0.063 0.000 2.106 46 E HA 0.013 4.361 4.350 -0.003 0.000 0.192 46 E C 1.164 177.743 176.600 -0.035 0.000 0.984 46 E CA 0.242 56.626 56.400 -0.027 0.000 0.806 46 E CB -0.181 29.501 29.700 -0.029 0.000 0.750 46 E HN 0.563 nan 8.360 nan 0.000 0.458 50 F N 2.363 122.317 119.950 0.006 0.000 2.134 50 F HA -0.027 4.499 4.527 -0.003 0.000 0.299 50 F C 1.974 177.876 175.800 0.171 0.000 1.097 50 F CA 1.573 59.616 58.000 0.073 0.000 1.264 50 F CB -0.231 38.766 39.000 -0.005 0.000 1.001 50 F HN 0.097 nan 8.300 nan 0.000 0.479 51 Y N 0.914 121.314 120.300 0.168 0.000 2.165 51 Y HA -0.237 4.312 4.550 -0.003 0.000 0.286 51 Y C 2.594 178.480 175.900 -0.023 0.000 1.155 51 Y CA 1.547 59.687 58.100 0.068 0.000 1.164 51 Y CB -1.205 37.319 38.460 0.107 0.000 0.978 51 Y HN 0.135 nan 8.280 nan 0.000 0.513 52 K N 0.349 120.843 120.400 0.156 0.000 2.025 52 K HA -0.154 4.164 4.320 -0.003 0.000 0.207 52 K C 2.214 178.813 176.600 -0.002 0.000 1.049 52 K CA 1.205 57.535 56.287 0.071 0.000 0.933 52 K CB -0.054 32.483 32.500 0.062 0.000 0.714 52 K HN 0.201 nan 8.250 nan 0.000 0.438 53 R N 0.363 120.829 120.500 -0.057 0.000 2.092 53 R HA -0.064 4.274 4.340 -0.003 0.000 0.231 53 R C 2.403 178.635 176.300 -0.114 0.000 1.119 53 R CA 1.337 57.364 56.100 -0.123 0.000 0.970 53 R CB -0.240 29.961 30.300 -0.165 0.000 0.864 53 R HN 0.317 nan 8.270 nan 0.000 0.440 54 I N 0.656 121.122 120.570 -0.173 0.000 2.406 54 I HA -0.199 3.970 4.170 -0.003 0.000 0.249 54 I C 2.043 178.188 176.117 0.046 0.000 1.122 54 I CA 1.016 62.289 61.300 -0.045 0.000 1.431 54 I CB 0.074 37.931 38.000 -0.237 0.000 1.087 54 I HN 0.069 nan 8.210 nan 0.000 0.424 55 R N 0.354 120.868 120.500 0.024 0.000 2.105 55 R HA -0.209 4.129 4.340 -0.003 0.000 0.239 55 R C 2.007 178.332 176.300 0.042 0.000 1.135 55 R CA 1.701 57.828 56.100 0.044 0.000 0.967 55 R CB -0.248 30.069 30.300 0.028 0.000 0.861 55 R HN 0.491 nan 8.270 nan 0.000 0.442 56 E N 0.276 120.486 120.200 0.016 0.000 2.170 56 E HA 0.070 4.418 4.350 -0.003 0.000 0.191 56 E C 0.217 176.817 176.600 0.000 0.000 0.981 56 E CA 0.079 56.480 56.400 0.000 0.000 0.830 56 E CB 0.219 29.901 29.700 -0.030 0.000 0.775 56 E HN 0.262 nan 8.360 nan 0.000 0.470 57 A N 0.339 123.165 122.820 0.010 0.000 2.555 57 A HA 0.125 4.444 4.320 -0.003 0.000 0.233 57 A C 1.328 178.939 177.584 0.046 0.000 1.060 57 A CA 0.653 52.697 52.037 0.012 0.000 0.759 57 A CB 0.258 19.343 19.000 0.140 0.000 0.995 57 A HN 0.349 nan 8.150 nan 0.000 0.506 58 G N 0.249 109.063 108.800 0.023 0.000 2.598 58 G HA2 0.261 4.219 3.960 -0.003 0.000 0.215 58 G HA3 0.261 4.219 3.960 -0.003 0.000 0.215 58 G C 0.671 175.610 174.900 0.065 0.000 1.131 58 G CA 1.226 46.346 45.100 0.033 0.000 0.785 58 G HN 1.584 nan 8.290 nan 0.000 0.539 59 S N -1.946 113.837 115.700 0.137 0.000 2.638 59 S HA 0.656 5.124 4.470 -0.003 0.000 0.274 59 S C -1.407 173.318 174.600 0.208 0.000 1.157 59 S CA -0.788 57.501 58.200 0.148 0.000 0.826 59 S CB 2.369 65.670 63.200 0.169 0.000 1.139 59 S HN 0.106 nan 8.310 nan 0.000 0.474 60 V N 3.035 122.992 119.914 0.072 0.000 2.417 60 V HA 0.606 4.724 4.120 -0.003 0.000 0.291 60 V C -2.072 173.944 176.094 -0.129 0.000 1.024 60 V CA -1.690 60.604 62.300 -0.010 0.000 0.861 60 V CB 1.444 33.214 31.823 -0.089 0.000 0.985 60 V HN 0.893 nan 8.190 nan 0.000 0.436 61 P HA 0.426 nan 4.420 nan 0.000 0.282 61 P C -0.902 176.218 177.300 -0.299 0.000 1.287 61 P CA -0.655 62.163 63.100 -0.470 0.000 0.792 61 P CB 1.255 32.267 31.700 -1.146 0.000 1.163 62 K N -0.792 119.471 120.400 -0.229 0.000 2.210 62 K HA 0.605 4.923 4.320 -0.003 0.000 0.236 62 K C 0.092 176.621 176.600 -0.119 0.000 1.016 62 K CA -0.532 55.661 56.287 -0.156 0.000 0.913 62 K CB 0.962 33.414 32.500 -0.080 0.000 1.141 62 K HN 0.535 nan 8.250 nan 0.000 0.462 63 T N -2.229 112.307 114.554 -0.030 0.000 2.907 63 T HA 0.552 4.900 4.350 -0.003 0.000 0.292 63 T C -0.461 174.284 174.700 0.075 0.000 1.043 63 T CA -0.871 61.253 62.100 0.040 0.000 1.003 63 T CB 1.555 70.507 68.868 0.139 0.000 1.084 63 T HN 0.604 nan 8.240 nan 0.000 0.483 64 S N 1.364 117.126 115.700 0.104 0.000 2.569 64 S HA 0.571 5.039 4.470 -0.003 0.000 0.280 64 S C -0.383 174.304 174.600 0.146 0.000 1.111 64 S CA -0.955 57.316 58.200 0.119 0.000 0.887 64 S CB 1.815 65.083 63.200 0.113 0.000 1.095 64 S HN 1.119 nan 8.310 nan 0.000 0.476 65 Q N 0.330 120.204 119.800 0.123 0.000 2.535 65 Q HA 0.407 4.745 4.340 -0.003 0.000 0.228 65 Q C -2.666 173.441 176.000 0.179 0.000 1.062 65 Q CA -1.185 54.690 55.803 0.120 0.000 0.967 65 Q CB -1.037 27.775 28.738 0.123 0.000 1.273 65 Q HN 0.428 nan 8.270 nan 0.000 0.554 66 P HA 0.067 nan 4.420 nan 0.000 0.274 66 P C -0.640 176.769 177.300 0.182 0.000 1.231 66 P CA -0.255 62.910 63.100 0.108 0.000 0.790 66 P CB 0.826 32.384 31.700 -0.236 0.000 0.951 67 S N 0.479 116.273 115.700 0.157 0.000 2.614 67 S HA 0.093 4.561 4.470 -0.003 0.000 0.265 67 S C 1.376 176.067 174.600 0.152 0.000 1.303 67 S CA -0.543 57.727 58.200 0.117 0.000 1.000 67 S CB -0.005 63.228 63.200 0.056 0.000 0.935 67 S HN 0.178 nan 8.310 nan 0.000 0.551 68 V N 0.953 120.936 119.914 0.116 0.000 2.324 68 V HA -0.188 3.931 4.120 -0.003 0.000 0.250 68 V C 3.062 179.189 176.094 0.056 0.000 1.060 68 V CA 2.422 64.781 62.300 0.098 0.000 1.042 68 V CB -1.452 30.393 31.823 0.036 0.000 0.650 68 V HN 0.990 nan 8.190 nan 0.000 0.450 69 E N -0.341 119.870 120.200 0.018 0.000 2.077 69 E HA -0.272 4.076 4.350 -0.003 0.000 0.193 69 E C 1.933 178.492 176.600 -0.067 0.000 0.989 69 E CA 1.606 57.993 56.400 -0.022 0.000 0.800 69 E CB -0.515 29.174 29.700 -0.019 0.000 0.746 69 E HN 0.794 nan 8.360 nan 0.000 0.452 70 D N -0.771 119.585 120.400 -0.074 0.000 2.123 70 D HA -0.090 4.548 4.640 -0.003 0.000 0.196 70 D C 1.706 177.808 176.300 -0.331 0.000 0.992 70 D CA 1.218 55.112 54.000 -0.177 0.000 0.833 70 D CB -0.504 40.180 40.800 -0.192 0.000 0.954 70 D HN 0.410 nan 8.370 nan 0.000 0.455 71 F N 1.293 121.064 119.950 -0.298 0.000 2.113 71 F HA -0.066 4.455 4.527 -0.009 0.000 0.297 71 F C 2.400 177.656 175.800 -0.908 0.000 1.103 71 F CA 0.999 58.631 58.000 -0.614 0.000 1.248 71 F CB -0.200 38.455 39.000 -0.574 0.000 0.999 71 F HN -0.160 nan 8.300 nan 0.000 0.475 72 K N 0.355 120.558 120.400 -0.329 0.000 2.044 72 K HA -0.235 4.083 4.320 -0.003 0.000 0.210 72 K C 2.059 178.559 176.600 -0.168 0.000 1.049 72 K CA 1.778 57.950 56.287 -0.191 0.000 0.927 72 K CB -0.213 32.253 32.500 -0.055 0.000 0.713 72 K HN 0.224 nan 8.250 nan 0.000 0.443 73 K N 0.222 120.516 120.400 -0.177 0.000 2.032 73 K HA -0.127 4.191 4.320 -0.003 0.000 0.209 73 K C 2.194 178.657 176.600 -0.229 0.000 1.048 73 K CA 1.152 57.346 56.287 -0.155 0.000 0.927 73 K CB -0.086 32.335 32.500 -0.132 0.000 0.712 73 K HN 0.105 nan 8.250 nan 0.000 0.441 74 R N 0.186 120.485 120.500 -0.336 0.000 2.083 74 R HA -0.156 4.182 4.340 -0.003 0.000 0.237 74 R C 2.372 178.295 176.300 -0.630 0.000 1.137 74 R CA 1.542 57.321 56.100 -0.536 0.000 0.951 74 R CB -0.720 29.317 30.300 -0.438 0.000 0.851 74 R HN 0.290 nan 8.270 nan 0.000 0.434 75 Y N 1.304 121.439 120.300 -0.275 0.000 2.114 75 Y HA -0.167 4.381 4.550 -0.003 0.000 0.282 75 Y C 2.489 178.343 175.900 -0.078 0.000 1.165 75 Y CA 0.669 58.721 58.100 -0.079 0.000 1.148 75 Y CB -1.055 37.425 38.460 0.034 0.000 0.972 75 Y HN -0.003 nan 8.280 nan 0.000 0.504 76 L N -0.081 121.185 121.223 0.072 0.000 2.083 76 L HA -0.216 4.122 4.340 -0.003 0.000 0.209 76 L C 2.536 179.410 176.870 0.008 0.000 1.083 76 L CA 1.613 56.479 54.840 0.043 0.000 0.752 76 L CB -0.539 41.529 42.059 0.016 0.000 0.899 76 L HN 0.150 nan 8.230 nan 0.000 0.433 77 K N -0.216 120.120 120.400 -0.106 0.000 2.057 77 K HA -0.220 4.098 4.320 -0.003 0.000 0.207 77 K C 2.246 178.896 176.600 0.084 0.000 1.049 77 K CA 1.597 57.838 56.287 -0.076 0.000 0.931 77 K CB -0.153 32.238 32.500 -0.182 0.000 0.714 77 K HN 0.125 nan 8.250 nan 0.000 0.440 78 Y N 1.289 121.675 120.300 0.143 0.000 2.224 78 Y HA -0.156 4.394 4.550 -0.001 0.000 0.289 78 Y C 2.359 178.417 175.900 0.263 0.000 1.146 78 Y CA 1.217 59.441 58.100 0.207 0.000 1.182 78 Y CB -0.745 37.751 38.460 0.059 0.000 0.983 78 Y HN 0.128 nan 8.280 nan 0.000 0.524 79 K N 0.567 121.146 120.400 0.299 0.000 2.026 79 K HA -0.214 4.104 4.320 -0.003 0.000 0.208 79 K C 2.342 179.036 176.600 0.155 0.000 1.048 79 K CA 1.938 58.347 56.287 0.204 0.000 0.929 79 K CB -0.115 32.466 32.500 0.135 0.000 0.713 79 K HN 0.325 nan 8.250 nan 0.000 0.439 80 E N 1.166 121.443 120.200 0.128 0.000 2.268 80 E HA -0.158 4.191 4.350 -0.003 0.000 0.195 80 E C 1.262 177.921 176.600 0.098 0.000 0.995 80 E CA 1.465 57.919 56.400 0.090 0.000 0.836 80 E CB -0.505 29.234 29.700 0.064 0.000 0.763 80 E HN 0.643 nan 8.360 nan 0.000 0.491 81 E N -0.478 119.819 120.200 0.161 0.000 2.445 81 E HA 0.152 4.501 4.350 -0.003 0.000 0.189 81 E C -0.020 176.593 176.600 0.021 0.000 1.069 81 E CA 0.340 56.818 56.400 0.131 0.000 0.871 81 E CB 0.144 29.998 29.700 0.258 0.000 0.991 81 E HN 0.471 nan 8.360 nan 0.000 0.481 82 D N -0.967 119.463 120.400 0.051 0.000 3.068 82 D HA -0.197 4.441 4.640 -0.003 0.000 0.218 82 D C -1.059 175.202 176.300 -0.066 0.000 1.145 82 D CA 0.456 54.445 54.000 -0.018 0.000 0.896 82 D CB -1.477 39.282 40.800 -0.069 0.000 1.105 82 D HN 0.238 nan 8.370 nan 0.000 0.423 83 Y N 0.682 121.022 120.300 0.067 0.000 2.480 83 Y HA 0.179 4.728 4.550 -0.003 0.000 0.338 83 Y C 1.938 177.867 175.900 0.048 0.000 1.220 83 Y CA 0.590 58.720 58.100 0.050 0.000 1.430 83 Y CB 0.519 39.011 38.460 0.053 0.000 1.311 83 Y HN -0.024 nan 8.280 nan 0.000 0.575 84 D N 0.681 121.200 120.400 0.197 0.000 2.338 84 D HA 0.090 4.728 4.640 -0.003 0.000 0.208 84 D C -0.474 175.901 176.300 0.125 0.000 0.997 84 D CA 0.868 54.942 54.000 0.124 0.000 0.880 84 D CB 0.680 41.530 40.800 0.083 0.000 0.980 84 D HN 0.150 nan 8.370 nan 0.000 0.509 85 V N 1.157 121.157 119.914 0.143 0.000 2.932 85 V HA 0.259 4.378 4.120 -0.003 0.000 0.307 85 V C -0.502 175.625 176.094 0.056 0.000 1.147 85 V CA -0.905 61.464 62.300 0.115 0.000 0.951 85 V CB 3.072 34.978 31.823 0.138 0.000 1.031 85 V HN -0.257 nan 8.190 nan 0.000 0.426 86 V N 4.755 124.675 119.914 0.011 0.000 2.417 86 V HA 0.543 4.662 4.120 -0.003 0.000 0.291 86 V C -0.580 175.511 176.094 -0.004 0.000 1.024 86 V CA -0.596 61.669 62.300 -0.057 0.000 0.861 86 V CB 1.655 33.436 31.823 -0.070 0.000 0.985 86 V HN 0.656 nan 8.190 nan 0.000 0.436 87 L N 6.864 128.078 121.223 -0.014 0.000 2.298 87 L HA 0.671 5.009 4.340 -0.003 0.000 0.284 87 L C -0.517 176.370 176.870 0.028 0.000 1.013 87 L CA 0.082 54.939 54.840 0.028 0.000 0.824 87 L CB 1.547 43.604 42.059 -0.004 0.000 1.221 87 L HN 0.451 nan 8.230 nan 0.000 0.418 88 V N 6.424 126.374 119.914 0.061 0.000 2.398 88 V HA 0.464 4.582 4.120 -0.003 0.000 0.286 88 V C -0.360 175.783 176.094 0.082 0.000 1.026 88 V CA -0.508 61.853 62.300 0.102 0.000 0.868 88 V CB 1.485 33.391 31.823 0.139 0.000 0.982 88 V HN 0.532 nan 8.190 nan 0.000 0.443 89 L N 5.288 126.556 121.223 0.074 0.000 2.319 89 L HA 0.619 4.957 4.340 -0.003 0.000 0.281 89 L C 0.466 177.378 176.870 0.071 0.000 1.005 89 L CA 0.205 55.074 54.840 0.048 0.000 0.828 89 L CB 1.995 44.048 42.059 -0.010 0.000 1.227 89 L HN 0.890 nan 8.230 nan 0.000 0.415 90 T N 0.822 115.432 114.554 0.094 0.000 2.940 90 T HA 0.714 5.062 4.350 -0.003 0.000 0.288 90 T C 0.201 174.930 174.700 0.048 0.000 1.033 90 T CA -1.003 61.159 62.100 0.103 0.000 1.033 90 T CB 1.175 70.143 68.868 0.167 0.000 1.079 90 T HN 0.534 nan 8.240 nan 0.000 0.496 91 L N 0.701 121.941 121.223 0.028 0.000 2.492 91 L HA 0.388 4.726 4.340 -0.003 0.000 0.280 91 L C 0.775 177.637 176.870 -0.012 0.000 1.240 91 L CA -0.757 54.075 54.840 -0.012 0.000 0.831 91 L CB -0.122 41.915 42.059 -0.037 0.000 1.100 91 L HN 0.849 nan 8.230 nan 0.000 0.505 92 S N 0.771 116.446 115.700 -0.042 0.000 2.642 92 S HA -0.061 4.407 4.470 -0.003 0.000 0.308 92 S C 1.425 175.990 174.600 -0.058 0.000 1.255 92 S CA 0.047 58.209 58.200 -0.063 0.000 1.057 92 S CB 0.236 63.403 63.200 -0.054 0.000 0.785 92 S HN 1.031 nan 8.310 nan 0.000 0.500 93 S N 4.593 120.223 115.700 -0.116 0.000 2.500 93 S HA -0.030 4.439 4.470 -0.003 0.000 0.239 93 S C 1.371 175.945 174.600 -0.044 0.000 0.989 93 S CA 0.442 58.590 58.200 -0.087 0.000 0.951 93 S CB -0.146 62.905 63.200 -0.248 0.000 0.759 93 S HN 0.771 nan 8.310 nan 0.000 0.523 94 K N 0.961 121.329 120.400 -0.052 0.000 2.365 94 K HA 0.291 4.609 4.320 -0.003 0.000 0.197 94 K C 1.572 178.159 176.600 -0.021 0.000 1.042 94 K CA 0.395 56.663 56.287 -0.032 0.000 0.987 94 K CB -0.219 32.260 32.500 -0.034 0.000 0.779 94 K HN 0.462 nan 8.250 nan 0.000 0.484 95 L N -0.237 120.968 121.223 -0.030 0.000 2.590 95 L HA 0.146 4.484 4.340 -0.003 0.000 0.227 95 L C 0.681 177.529 176.870 -0.035 0.000 1.099 95 L CA -0.116 54.698 54.840 -0.043 0.000 0.872 95 L CB 0.512 42.528 42.059 -0.073 0.000 1.088 95 L HN -0.075 nan 8.230 nan 0.000 0.479 96 S N -1.439 114.257 115.700 -0.006 0.000 2.558 96 S HA 0.426 4.894 4.470 -0.003 0.000 0.277 96 S C 0.307 174.940 174.600 0.054 0.000 1.143 96 S CA -0.143 58.067 58.200 0.017 0.000 0.865 96 S CB 1.449 64.652 63.200 0.005 0.000 1.102 96 S HN 0.117 nan 8.310 nan 0.000 0.454 97 G N 1.661 110.500 108.800 0.065 0.000 3.026 97 G HA2 0.102 4.061 3.960 -0.003 0.000 0.208 97 G HA3 0.102 4.061 3.960 -0.003 0.000 0.208 97 G C 0.953 175.913 174.900 0.101 0.000 1.169 97 G CA 0.830 45.980 45.100 0.083 0.000 0.788 97 G HN 0.737 nan 8.290 nan 0.000 0.533 98 T N 0.110 114.736 114.554 0.120 0.000 2.684 98 T HA -0.256 4.092 4.350 -0.003 0.000 0.267 98 T C 1.889 176.637 174.700 0.081 0.000 1.036 98 T CA 1.428 63.629 62.100 0.168 0.000 1.148 98 T CB -0.339 68.637 68.868 0.180 0.000 0.863 98 T HN 0.455 nan 8.240 nan 0.000 0.436 99 Y N 2.658 122.941 120.300 -0.028 0.000 2.165 99 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 99 Y C 2.213 178.045 175.900 -0.114 0.000 1.155 99 Y CA 1.385 59.435 58.100 -0.083 0.000 1.164 99 Y CB -0.473 37.958 38.460 -0.047 0.000 0.978 99 Y HN 0.104 nan 8.280 nan 0.000 0.513 100 N N -0.190 118.490 118.700 -0.033 0.000 2.084 100 N HA -0.177 4.561 4.740 -0.003 0.000 0.190 100 N C 2.077 177.466 175.510 -0.201 0.000 1.030 100 N CA 1.662 54.641 53.050 -0.118 0.000 0.849 100 N CB -0.688 37.810 38.487 0.018 0.000 1.012 100 N HN 0.320 nan 8.380 nan 0.000 0.423 101 S N 0.633 116.251 115.700 -0.138 0.000 2.359 101 S HA -0.094 4.374 4.470 -0.003 0.000 0.224 101 S C 2.046 176.404 174.600 -0.403 0.000 1.035 101 S CA 1.237 59.367 58.200 -0.116 0.000 1.018 101 S CB -0.392 62.889 63.200 0.135 0.000 0.876 101 S HN 0.519 nan 8.310 nan 0.000 0.448 102 A N 0.819 123.094 122.820 -0.909 0.000 1.902 102 A HA -0.062 4.256 4.320 -0.003 0.000 0.217 102 A C 2.323 179.593 177.584 -0.523 0.000 1.181 102 A CA 1.583 52.842 52.037 -1.298 0.000 0.623 102 A CB -0.808 17.423 19.000 -1.281 0.000 0.818 102 A HN 0.363 nan 8.150 nan 0.000 0.443 103 V N -0.077 119.527 119.914 -0.516 0.000 2.379 103 V HA -0.198 3.920 4.120 -0.003 0.000 0.245 103 V C 2.530 178.494 176.094 -0.216 0.000 1.044 103 V CA 1.738 63.804 62.300 -0.391 0.000 1.036 103 V CB -0.667 30.838 31.823 -0.529 0.000 0.664 103 V HN 0.559 nan 8.190 nan 0.000 0.453 104 L N 0.182 121.293 121.223 -0.188 0.000 2.083 104 L HA -0.133 4.205 4.340 -0.003 0.000 0.209 104 L C 2.708 179.553 176.870 -0.040 0.000 1.083 104 L CA 1.531 56.314 54.840 -0.094 0.000 0.752 104 L CB -0.773 41.244 42.059 -0.070 0.000 0.899 104 L HN 0.354 nan 8.230 nan 0.000 0.433 105 A N 0.132 122.937 122.820 -0.026 0.000 1.972 105 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 105 A C 2.516 180.240 177.584 0.234 0.000 1.169 105 A CA 1.792 53.879 52.037 0.084 0.000 0.635 105 A CB -0.650 18.361 19.000 0.018 0.000 0.810 105 A HN 0.525 nan 8.150 nan 0.000 0.446 106 S N 0.075 115.885 115.700 0.184 0.000 2.419 106 S HA -0.145 4.323 4.470 -0.003 0.000 0.233 106 S C 1.613 176.191 174.600 -0.036 0.000 1.016 106 S CA 1.403 59.608 58.200 0.009 0.000 0.974 106 S CB -0.354 62.745 63.200 -0.168 0.000 0.786 106 S HN 0.634 nan 8.310 nan 0.000 0.492 107 K N 0.868 121.253 120.400 -0.024 0.000 2.418 107 K HA 0.120 4.438 4.320 -0.003 0.000 0.195 107 K C 1.148 177.745 176.600 -0.005 0.000 1.035 107 K CA 0.705 56.973 56.287 -0.031 0.000 1.003 107 K CB 0.016 32.493 32.500 -0.037 0.000 0.793 107 K HN 0.577 nan 8.250 nan 0.000 0.494 108 E N 1.310 121.526 120.200 0.026 0.000 2.465 108 E HA 0.029 4.377 4.350 -0.003 0.000 0.195 108 E C -0.018 176.609 176.600 0.046 0.000 1.028 108 E CA 0.003 56.421 56.400 0.031 0.000 0.899 108 E CB 0.720 30.439 29.700 0.033 0.000 1.032 108 E HN 0.051 nan 8.360 nan 0.000 0.468 109 V N -2.966 116.977 119.914 0.048 0.000 3.078 109 V HA 0.309 4.427 4.120 -0.003 0.000 0.311 109 V C 0.269 176.370 176.094 0.011 0.000 1.138 109 V CA -0.898 61.433 62.300 0.052 0.000 1.007 109 V CB 2.177 34.070 31.823 0.117 0.000 1.045 109 V HN -0.263 nan 8.190 nan 0.000 0.432 110 D N 0.904 121.313 120.400 0.016 0.000 2.178 110 D HA 0.069 4.707 4.640 -0.003 0.000 0.202 110 D C 0.849 177.142 176.300 -0.011 0.000 0.974 110 D CA 1.599 55.601 54.000 0.003 0.000 0.841 110 D CB 0.245 41.055 40.800 0.017 0.000 0.953 110 D HN 0.694 nan 8.370 nan 0.000 0.478 111 I N 1.951 122.517 120.570 -0.007 0.000 2.416 111 I HA 0.146 4.314 4.170 -0.003 0.000 0.288 111 I C -2.343 173.722 176.117 -0.086 0.000 1.051 111 I CA -2.134 59.160 61.300 -0.010 0.000 1.375 111 I CB 1.248 39.273 38.000 0.042 0.000 1.407 111 I HN -0.268 nan 8.210 nan 0.000 0.516 112 P HA 0.091 nan 4.420 nan 0.000 0.267 112 P C -1.137 176.004 177.300 -0.266 0.000 1.209 112 P CA 0.013 62.996 63.100 -0.195 0.000 0.763 112 P CB 0.734 32.386 31.700 -0.081 0.000 0.816 113 V N 5.417 125.059 119.914 -0.453 0.000 2.444 113 V HA 0.302 4.421 4.120 -0.003 0.000 0.294 113 V C -0.713 175.091 176.094 -0.482 0.000 1.022 113 V CA -0.541 61.497 62.300 -0.436 0.000 0.850 113 V CB 1.020 32.443 31.823 -0.666 0.000 0.992 113 V HN 0.367 nan 8.190 nan 0.000 0.426 114 Y N 3.357 123.573 120.300 -0.140 0.000 2.331 114 Y HA 0.607 5.157 4.550 0.000 0.000 0.338 114 Y C 0.088 175.945 175.900 -0.071 0.000 0.976 114 Y CA -0.817 57.231 58.100 -0.086 0.000 1.137 114 Y CB 1.936 40.362 38.460 -0.056 0.000 1.172 114 Y HN 0.386 nan 8.280 nan 0.000 0.478 115 V N 5.011 124.959 119.914 0.058 0.000 2.370 115 V HA 0.397 4.516 4.120 -0.003 0.000 0.283 115 V C -0.413 175.782 176.094 0.168 0.000 1.023 115 V CA -0.929 61.398 62.300 0.045 0.000 0.857 115 V CB 1.344 33.094 31.823 -0.121 0.000 0.985 115 V HN 0.481 nan 8.190 nan 0.000 0.443 116 V N 3.498 123.506 119.914 0.156 0.000 2.370 116 V HA 0.300 4.418 4.120 -0.003 0.000 0.283 116 V C 0.007 176.184 176.094 0.139 0.000 1.023 116 V CA -0.505 61.877 62.300 0.136 0.000 0.857 116 V CB 1.723 33.578 31.823 0.054 0.000 0.985 116 V HN 0.903 nan 8.190 nan 0.000 0.443 117 D N 3.934 124.369 120.400 0.059 0.000 2.383 117 D HA 0.032 4.670 4.640 -0.003 0.000 0.245 117 D C 1.574 177.817 176.300 -0.095 0.000 1.263 117 D CA 0.315 54.221 54.000 -0.156 0.000 0.936 117 D CB 1.259 41.711 40.800 -0.581 0.000 1.053 117 D HN 0.741 nan 8.370 nan 0.000 0.507 118 T N 1.182 115.705 114.554 -0.053 0.000 3.007 118 T HA -0.103 4.245 4.350 -0.003 0.000 0.270 118 T C 1.758 176.430 174.700 -0.046 0.000 1.107 118 T CA 0.115 62.182 62.100 -0.055 0.000 1.118 118 T CB -0.417 68.410 68.868 -0.069 0.000 0.889 118 T HN 0.583 nan 8.240 nan 0.000 0.506 119 L N -0.380 120.804 121.223 -0.065 0.000 4.001 119 L HA -0.169 4.169 4.340 -0.003 0.000 0.413 119 L C 0.085 176.940 176.870 -0.024 0.000 1.185 119 L CA 0.171 54.980 54.840 -0.050 0.000 0.963 119 L CB -2.129 39.907 42.059 -0.040 0.000 1.976 119 L HN 0.428 nan 8.230 nan 0.000 0.939 120 L N -1.699 119.506 121.223 -0.030 0.000 2.161 120 L HA 1.040 5.378 4.340 -0.003 0.000 0.248 120 L C 0.010 176.854 176.870 -0.044 0.000 1.088 120 L CA -0.283 54.545 54.840 -0.020 0.000 0.987 120 L CB 1.803 43.856 42.059 -0.011 0.000 1.563 120 L HN 0.046 nan 8.230 nan 0.000 0.472 121 A N -0.762 122.024 122.820 -0.057 0.000 2.601 121 A HA 0.643 4.961 4.320 -0.003 0.000 0.291 121 A C -0.376 177.137 177.584 -0.118 0.000 1.075 121 A CA 0.343 52.323 52.037 -0.095 0.000 0.671 121 A CB 1.192 20.121 19.000 -0.120 0.000 1.277 121 A HN 0.866 nan 8.150 nan 0.000 0.417 122 S N -0.905 114.710 115.700 -0.143 0.000 3.525 122 S HA -0.158 4.310 4.470 -0.003 0.000 0.629 122 S C 1.526 176.044 174.600 -0.136 0.000 2.621 122 S CA 2.034 60.136 58.200 -0.165 0.000 3.752 122 S CB -1.601 61.465 63.200 -0.223 0.000 0.260 122 S HN 2.731 nan 8.310 nan 0.000 1.214 123 G N 0.863 109.583 108.800 -0.133 0.000 2.586 123 G HA2 0.250 4.209 3.960 -0.003 0.000 0.215 123 G HA3 0.250 4.209 3.960 -0.003 0.000 0.215 123 G C 1.556 176.418 174.900 -0.064 0.000 1.128 123 G CA 1.142 46.172 45.100 -0.118 0.000 0.774 123 G HN 1.376 nan 8.290 nan 0.000 0.543 124 A N 0.395 123.194 122.820 -0.036 0.000 2.016 124 A HA 0.226 4.544 4.320 -0.003 0.000 0.217 124 A C 2.247 179.795 177.584 -0.062 0.000 1.162 124 A CA 0.552 52.589 52.037 -0.000 0.000 0.662 124 A CB -0.155 18.870 19.000 0.042 0.000 0.812 124 A HN 0.367 nan 8.150 nan 0.000 0.450 125 I N 0.109 120.627 120.570 -0.087 0.000 2.315 125 I HA -0.126 4.042 4.170 -0.003 0.000 0.248 125 I C -0.746 175.304 176.117 -0.112 0.000 1.117 125 I CA 1.028 62.259 61.300 -0.114 0.000 1.404 125 I CB -0.675 37.273 38.000 -0.086 0.000 1.071 125 I HN 0.204 nan 8.210 nan 0.000 0.419 126 P HA -0.106 nan 4.420 nan 0.000 0.223 126 P C 1.759 179.125 177.300 0.111 0.000 1.151 126 P CA 1.160 64.291 63.100 0.051 0.000 0.787 126 P CB 0.014 31.741 31.700 0.044 0.000 0.788 127 L N 0.608 121.844 121.223 0.021 0.000 1.976 127 L HA -0.092 4.246 4.340 -0.003 0.000 0.209 127 L C -0.275 176.482 176.870 -0.189 0.000 1.071 127 L CA 2.106 56.967 54.840 0.035 0.000 0.746 127 L CB -2.485 39.658 42.059 0.139 0.000 0.890 127 L HN 0.056 nan 8.230 nan 0.000 0.432 128 P HA -0.161 nan 4.420 nan 0.000 0.222 128 P C 1.222 178.362 177.300 -0.267 0.000 1.147 128 P CA 1.774 64.503 63.100 -0.619 0.000 0.790 128 P CB 0.018 31.198 31.700 -0.867 0.000 0.780 129 A N 0.596 123.303 122.820 -0.188 0.000 1.872 129 A HA -0.152 4.166 4.320 -0.003 0.000 0.214 129 A C 2.543 180.011 177.584 -0.194 0.000 1.187 129 A CA 1.446 53.408 52.037 -0.125 0.000 0.614 129 A CB -1.226 17.748 19.000 -0.043 0.000 0.826 129 A HN 0.050 nan 8.150 nan 0.000 0.442 130 R N -0.267 120.061 120.500 -0.286 0.000 2.096 130 R HA -0.136 4.202 4.340 -0.003 0.000 0.240 130 R C 1.881 177.915 176.300 -0.442 0.000 1.139 130 R CA 2.073 57.776 56.100 -0.662 0.000 0.952 130 R CB -0.527 29.261 30.300 -0.855 0.000 0.854 130 R HN 0.266 nan 8.270 nan 0.000 0.436 131 V N 1.032 120.803 119.914 -0.238 0.000 2.343 131 V HA -0.220 3.899 4.120 -0.003 0.000 0.247 131 V C 2.494 178.523 176.094 -0.107 0.000 1.051 131 V CA 1.882 64.109 62.300 -0.122 0.000 1.036 131 V CB -0.759 31.075 31.823 0.018 0.000 0.654 131 V HN 0.597 nan 8.190 nan 0.000 0.451 132 A N 0.290 123.043 122.820 -0.112 0.000 1.940 132 A HA -0.275 4.043 4.320 -0.003 0.000 0.219 132 A C 2.298 179.832 177.584 -0.085 0.000 1.176 132 A CA 2.246 54.231 52.037 -0.087 0.000 0.631 132 A CB -0.511 18.438 19.000 -0.086 0.000 0.814 132 A HN 0.467 nan 8.150 nan 0.000 0.446 133 R N 0.768 121.197 120.500 -0.119 0.000 2.066 133 R HA -0.016 4.323 4.340 -0.003 0.000 0.232 133 R C 0.893 177.165 176.300 -0.047 0.000 1.131 133 R CA 1.397 57.456 56.100 -0.067 0.000 0.955 133 R CB -0.611 29.659 30.300 -0.051 0.000 0.851 133 R HN 0.686 nan 8.270 nan 0.000 0.432 137 E N 1.182 121.382 120.200 -0.000 0.000 2.333 137 E HA -0.048 4.300 4.350 -0.003 0.000 0.198 137 E C 0.502 177.101 176.600 -0.001 0.000 1.007 137 E CA 0.868 57.272 56.400 0.006 0.000 0.845 137 E CB -0.214 29.496 29.700 0.017 0.000 0.766 137 E HN 0.385 nan 8.360 nan 0.000 0.507 138 N N -0.446 118.250 118.700 -0.007 0.000 2.320 138 N HA 0.154 4.892 4.740 -0.003 0.000 0.237 138 N C 0.673 176.176 175.510 -0.011 0.000 1.129 138 N CA 0.604 53.648 53.050 -0.009 0.000 0.854 138 N CB 0.989 39.469 38.487 -0.011 0.000 1.083 138 N HN 0.179 nan 8.380 nan 0.000 0.504 139 G N -0.523 108.271 108.800 -0.010 0.000 2.179 139 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.260 139 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.260 139 G C 0.389 175.279 174.900 -0.016 0.000 0.977 139 G CA 0.152 45.245 45.100 -0.011 0.000 0.641 139 G HN 0.627 nan 8.290 nan 0.000 0.533 140 A N 0.426 123.233 122.820 -0.021 0.000 2.425 140 A HA 0.681 4.999 4.320 -0.003 0.000 0.242 140 A C 1.124 178.687 177.584 -0.036 0.000 1.077 140 A CA 1.195 53.215 52.037 -0.028 0.000 0.781 140 A CB 0.173 19.153 19.000 -0.032 0.000 1.020 140 A HN 1.865 nan 8.150 nan 0.000 0.494 141 T N -0.335 114.193 114.554 -0.043 0.000 2.849 141 T HA 0.349 4.697 4.350 -0.003 0.000 0.284 141 T C 1.316 175.961 174.700 -0.093 0.000 1.004 141 T CA -0.622 61.442 62.100 -0.059 0.000 1.021 141 T CB 0.351 69.186 68.868 -0.055 0.000 1.013 141 T HN 0.347 nan 8.240 nan 0.000 0.527 142 I N 1.200 121.689 120.570 -0.136 0.000 2.163 142 I HA -0.144 4.024 4.170 -0.003 0.000 0.243 142 I C 2.480 178.450 176.117 -0.244 0.000 1.085 142 I CA 1.651 62.809 61.300 -0.235 0.000 1.347 142 I CB -1.383 36.373 38.000 -0.406 0.000 1.044 142 I HN 0.790 nan 8.210 nan 0.000 0.408 143 E N 0.887 120.967 120.200 -0.200 0.000 2.058 143 E HA -0.235 4.113 4.350 -0.003 0.000 0.194 143 E C 2.090 178.634 176.600 -0.094 0.000 0.997 143 E CA 1.440 57.755 56.400 -0.140 0.000 0.801 143 E CB -0.224 29.425 29.700 -0.086 0.000 0.746 143 E HN 0.530 nan 8.360 nan 0.000 0.450 144 E N 0.192 120.346 120.200 -0.077 0.000 2.077 144 E HA -0.149 4.200 4.350 -0.003 0.000 0.193 144 E C 2.156 178.723 176.600 -0.054 0.000 0.989 144 E CA 1.130 57.498 56.400 -0.054 0.000 0.800 144 E CB 0.005 29.680 29.700 -0.043 0.000 0.746 144 E HN 0.066 nan 8.360 nan 0.000 0.452 145 V N 1.432 121.302 119.914 -0.073 0.000 2.295 145 V HA -0.263 3.855 4.120 -0.003 0.000 0.246 145 V C 2.308 178.368 176.094 -0.057 0.000 1.049 145 V CA 1.534 63.795 62.300 -0.064 0.000 1.024 145 V CB -0.444 31.330 31.823 -0.081 0.000 0.648 145 V HN 0.254 nan 8.190 nan 0.000 0.447 146 L N -0.392 120.781 121.223 -0.084 0.000 2.046 146 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 146 L C 2.649 179.503 176.870 -0.027 0.000 1.077 146 L CA 1.693 56.497 54.840 -0.060 0.000 0.747 146 L CB -0.654 41.352 42.059 -0.087 0.000 0.896 146 L HN 0.270 nan 8.230 nan 0.000 0.432 147 K N 0.102 120.484 120.400 -0.030 0.000 2.057 147 K HA -0.202 4.116 4.320 -0.003 0.000 0.207 147 K C 2.286 178.884 176.600 -0.002 0.000 1.049 147 K CA 1.262 57.541 56.287 -0.014 0.000 0.931 147 K CB 0.079 32.568 32.500 -0.018 0.000 0.714 147 K HN 0.071 nan 8.250 nan 0.000 0.440 148 K N 1.056 121.454 120.400 -0.003 0.000 2.025 148 K HA -0.057 4.261 4.320 -0.003 0.000 0.207 148 K C 2.240 178.867 176.600 0.046 0.000 1.049 148 K CA 0.853 57.147 56.287 0.012 0.000 0.933 148 K CB -0.383 32.121 32.500 0.007 0.000 0.714 148 K HN 0.189 nan 8.250 nan 0.000 0.438 149 L N 0.635 121.890 121.223 0.053 0.000 2.013 149 L HA -0.259 4.079 4.340 -0.003 0.000 0.212 149 L C 2.237 179.171 176.870 0.106 0.000 1.073 149 L CA 1.769 56.671 54.840 0.104 0.000 0.753 149 L CB -0.603 41.478 42.059 0.038 0.000 0.890 149 L HN 0.201 nan 8.230 nan 0.000 0.432 150 D N -0.011 120.421 120.400 0.052 0.000 2.104 150 D HA -0.202 4.437 4.640 -0.003 0.000 0.194 150 D C 2.068 178.391 176.300 0.039 0.000 0.994 150 D CA 1.386 55.411 54.000 0.042 0.000 0.830 150 D CB 0.123 40.935 40.800 0.021 0.000 0.959 150 D HN 0.299 nan 8.370 nan 0.000 0.452 151 E N -0.172 120.044 120.200 0.026 0.000 2.058 151 E HA -0.128 4.221 4.350 -0.003 0.000 0.194 151 E C 1.064 177.665 176.600 0.002 0.000 0.997 151 E CA 0.745 57.151 56.400 0.009 0.000 0.801 151 E CB 0.062 29.761 29.700 -0.001 0.000 0.746 151 E HN 0.252 nan 8.360 nan 0.000 0.450 155 N N 1.675 120.356 118.700 -0.030 0.000 2.521 155 N HA -0.061 4.677 4.740 -0.003 0.000 0.188 155 N C -0.607 174.863 175.510 -0.066 0.000 1.146 155 N CA 0.721 53.740 53.050 -0.052 0.000 0.893 155 N CB 0.389 38.831 38.487 -0.075 0.000 0.975 155 N HN -0.001 nan 8.380 nan 0.000 0.451 156 K N 0.235 120.604 120.400 -0.052 0.000 3.117 156 K HA -0.121 4.197 4.320 -0.003 0.000 0.269 156 K C -0.002 176.524 176.600 -0.123 0.000 1.098 156 K CA 0.929 57.190 56.287 -0.044 0.000 0.785 156 K CB -2.296 30.193 32.500 -0.018 0.000 1.242 156 K HN 0.366 nan 8.250 nan 0.000 0.491 157 D N -1.024 119.214 120.400 -0.270 0.000 2.317 157 D HA 0.112 4.751 4.640 -0.003 0.000 0.211 157 D C 0.287 176.217 176.300 -0.617 0.000 0.966 157 D CA 0.812 54.524 54.000 -0.481 0.000 0.876 157 D CB -0.011 40.359 40.800 -0.717 0.000 0.927 157 D HN 0.576 nan 8.370 nan 0.000 0.519 158 F N 0.965 120.901 119.950 -0.023 0.000 2.426 158 F HA 0.416 4.942 4.527 -0.002 0.000 0.348 158 F C 0.557 176.354 175.800 -0.006 0.000 1.124 158 F CA -0.846 57.142 58.000 -0.019 0.000 1.008 158 F CB 1.406 40.398 39.000 -0.013 0.000 1.139 158 F HN -0.535 nan 8.300 nan 0.000 0.452 159 K N 2.018 122.507 120.400 0.147 0.000 2.375 159 K HA 0.914 5.232 4.320 -0.003 0.000 0.249 159 K C -1.179 175.511 176.600 0.151 0.000 0.942 159 K CA -1.238 55.120 56.287 0.120 0.000 0.806 159 K CB 2.716 35.249 32.500 0.054 0.000 1.227 159 K HN 0.624 nan 8.250 nan 0.000 0.430 160 A N 3.141 126.078 122.820 0.194 0.000 2.332 160 A HA 0.690 5.008 4.320 -0.003 0.000 0.300 160 A C -0.886 176.932 177.584 0.390 0.000 1.153 160 A CA -0.658 51.526 52.037 0.244 0.000 0.764 160 A CB 0.249 19.346 19.000 0.162 0.000 1.174 160 A HN 0.689 nan 8.150 nan 0.000 0.467 161 I N 3.240 124.098 120.570 0.480 0.000 2.534 161 I HA 0.661 4.829 4.170 -0.003 0.000 0.288 161 I C -0.998 175.397 176.117 0.463 0.000 1.077 161 I CA -0.520 61.082 61.300 0.503 0.000 1.051 161 I CB 1.932 40.228 38.000 0.494 0.000 1.234 161 I HN 0.748 nan 8.210 nan 0.000 0.425 162 F N 5.453 125.484 119.950 0.136 0.000 2.741 162 F HA 0.730 5.256 4.527 -0.003 0.000 0.313 162 F C -1.898 173.951 175.800 0.081 0.000 1.153 162 F CA -1.324 56.674 58.000 -0.004 0.000 0.931 162 F CB 1.120 40.103 39.000 -0.028 0.000 1.335 162 F HN 0.357 nan 8.300 nan 0.000 0.460 163 Y N 0.967 121.279 120.300 0.019 0.000 2.512 163 Y HA 0.831 5.380 4.550 -0.003 0.000 0.348 163 Y C -1.261 174.677 175.900 0.063 0.000 0.990 163 Y CA -1.798 56.249 58.100 -0.088 0.000 1.033 163 Y CB 1.163 39.563 38.460 -0.100 0.000 1.259 163 Y HN 0.910 nan 8.280 nan 0.000 0.461 164 V N 0.180 120.266 119.914 0.286 0.000 3.019 164 V HA 0.722 4.841 4.120 -0.003 0.000 0.317 164 V C 0.436 176.688 176.094 0.264 0.000 1.094 164 V CA -0.092 62.371 62.300 0.271 0.000 1.000 164 V CB 1.490 33.478 31.823 0.275 0.000 1.060 164 V HN 1.163 nan 8.190 nan 0.000 0.443 165 S N 0.106 115.933 115.700 0.210 0.000 2.502 165 S HA 0.237 4.706 4.470 -0.003 0.000 0.215 165 S C 0.574 175.270 174.600 0.160 0.000 1.009 165 S CA 0.400 58.693 58.200 0.156 0.000 0.908 165 S CB -0.315 62.964 63.200 0.131 0.000 0.801 165 S HN 0.974 nan 8.310 nan 0.000 0.505 166 N N 0.316 119.149 118.700 0.221 0.000 2.609 166 N HA 0.300 5.038 4.740 -0.003 0.000 0.268 166 N C -0.504 175.223 175.510 0.362 0.000 1.106 166 N CA -0.839 52.375 53.050 0.273 0.000 0.823 166 N CB 0.600 39.273 38.487 0.310 0.000 1.263 166 N HN 0.049 nan 8.380 nan 0.000 0.533 167 F N 2.345 122.374 119.950 0.131 0.000 2.333 167 F HA -0.009 4.517 4.527 -0.002 0.000 0.300 167 F C 1.356 177.232 175.800 0.128 0.000 1.083 167 F CA 0.968 59.039 58.000 0.119 0.000 1.395 167 F CB 0.247 39.284 39.000 0.062 0.000 1.056 167 F HN 0.469 nan 8.300 nan 0.000 0.529 168 D N -0.717 119.764 120.400 0.135 0.000 2.190 168 D HA -0.248 4.390 4.640 -0.003 0.000 0.200 168 D C 2.083 178.317 176.300 -0.110 0.000 0.992 168 D CA 1.459 55.439 54.000 -0.034 0.000 0.854 168 D CB -0.471 40.289 40.800 -0.067 0.000 0.936 168 D HN 0.353 nan 8.370 nan 0.000 0.462 169 Y N 0.689 120.952 120.300 -0.062 0.000 2.114 169 Y HA -0.108 4.440 4.550 -0.004 0.000 0.284 169 Y C 2.556 178.385 175.900 -0.118 0.000 1.143 169 Y CA 0.735 58.794 58.100 -0.069 0.000 1.135 169 Y CB -0.477 37.977 38.460 -0.009 0.000 0.980 169 Y HN -0.063 nan 8.280 nan 0.000 0.499 170 L N -1.101 120.123 121.223 0.001 0.000 2.042 170 L HA -0.239 4.099 4.340 -0.003 0.000 0.210 170 L C 2.268 179.006 176.870 -0.220 0.000 1.076 170 L CA 0.923 55.696 54.840 -0.111 0.000 0.749 170 L CB -0.710 41.195 42.059 -0.257 0.000 0.893 170 L HN 0.112 nan 8.230 nan 0.000 0.432 171 V N -0.022 119.656 119.914 -0.393 0.000 2.343 171 V HA -0.322 3.796 4.120 -0.003 0.000 0.247 171 V C 2.536 178.554 176.094 -0.126 0.000 1.051 171 V CA 1.969 64.110 62.300 -0.266 0.000 1.036 171 V CB -0.534 31.148 31.823 -0.234 0.000 0.654 171 V HN 0.454 nan 8.190 nan 0.000 0.451 172 K N 0.265 120.592 120.400 -0.122 0.000 2.097 172 K HA -0.126 4.192 4.320 -0.003 0.000 0.205 172 K C 2.145 178.693 176.600 -0.087 0.000 1.050 172 K CA 1.488 57.714 56.287 -0.103 0.000 0.938 172 K CB -0.541 31.876 32.500 -0.138 0.000 0.718 172 K HN 0.492 nan 8.250 nan 0.000 0.442 173 G N -0.254 108.495 108.800 -0.084 0.000 2.450 173 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.220 173 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.220 173 G C 1.052 176.025 174.900 0.121 0.000 1.130 173 G CA 1.062 46.133 45.100 -0.047 0.000 0.760 173 G HN 0.585 nan 8.290 nan 0.000 0.557 174 G N -1.075 107.763 108.800 0.063 0.000 2.176 174 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.232 174 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.232 174 G C 1.048 175.978 174.900 0.050 0.000 0.986 174 G CA 0.542 45.671 45.100 0.048 0.000 0.643 174 G HN 0.468 nan 8.290 nan 0.000 0.522 175 R N -0.300 120.239 120.500 0.065 0.000 2.334 175 R HA 0.636 4.974 4.340 -0.003 0.000 0.220 175 R C 0.818 177.146 176.300 0.046 0.000 0.917 175 R CA 0.821 56.945 56.100 0.040 0.000 1.073 175 R CB 0.433 30.737 30.300 0.007 0.000 1.056 175 R HN 0.655 nan 8.270 nan 0.000 0.506 183 V N 0.972 120.814 119.914 -0.120 0.000 2.638 183 V HA 0.812 4.930 4.120 -0.003 0.000 0.306 183 V C 0.419 176.502 176.094 -0.017 0.000 1.052 183 V CA -0.102 62.072 62.300 -0.211 0.000 0.885 183 V CB 1.034 32.454 31.823 -0.671 0.000 0.999 183 V HN 2.083 nan 8.190 nan 0.000 0.424 184 G N 2.817 111.606 108.800 -0.019 0.000 3.099 184 G HA2 0.421 4.379 3.960 -0.003 0.000 0.151 184 G HA3 0.421 4.379 3.960 -0.003 0.000 0.151 184 G C -0.718 174.197 174.900 0.024 0.000 1.265 184 G CA -0.503 44.613 45.100 0.026 0.000 0.981 184 G HN 0.524 nan 8.290 nan 0.000 0.601 185 N N -0.336 118.376 118.700 0.020 0.000 2.342 185 N HA 0.663 5.401 4.740 -0.003 0.000 0.293 185 N C -0.712 174.800 175.510 0.003 0.000 1.026 185 N CA -0.019 53.043 53.050 0.020 0.000 0.857 185 N CB 1.423 39.928 38.487 0.030 0.000 1.256 185 N HN 0.771 nan 8.380 nan 0.000 0.484 186 L N 1.194 122.416 121.223 -0.002 0.000 2.472 186 L HA 0.563 4.901 4.340 -0.003 0.000 0.260 186 L C -0.071 176.795 176.870 -0.008 0.000 0.963 186 L CA -1.055 53.779 54.840 -0.011 0.000 0.829 186 L CB 0.758 42.801 42.059 -0.026 0.000 1.348 186 L HN 0.516 nan 8.230 nan 0.000 0.408 187 L N 3.929 125.148 121.223 -0.007 0.000 2.601 187 L HA 0.251 4.589 4.340 -0.003 0.000 0.277 187 L C 0.869 177.730 176.870 -0.016 0.000 1.219 187 L CA 0.112 54.948 54.840 -0.006 0.000 0.915 187 L CB 0.337 42.392 42.059 -0.007 0.000 1.160 187 L HN 0.927 nan 8.230 nan 0.000 0.494 188 K N 1.282 121.674 120.400 -0.013 0.000 3.446 188 K HA -0.229 4.089 4.320 -0.003 0.000 0.312 188 K C -0.083 176.489 176.600 -0.047 0.000 1.329 188 K CA 0.802 57.074 56.287 -0.026 0.000 0.935 188 K CB -2.146 30.335 32.500 -0.032 0.000 1.281 188 K HN 0.614 nan 8.250 nan 0.000 0.457 189 I N 1.968 122.514 120.570 -0.040 0.000 2.813 189 I HA -0.023 4.145 4.170 -0.003 0.000 0.287 189 I C 0.303 176.379 176.117 -0.069 0.000 1.196 189 I CA 0.235 61.497 61.300 -0.063 0.000 1.421 189 I CB 0.365 38.333 38.000 -0.053 0.000 1.365 189 I HN 0.030 nan 8.210 nan 0.000 0.591 190 R N 6.193 126.618 120.500 -0.124 0.000 2.628 190 R HA 0.527 4.865 4.340 -0.003 0.000 0.288 190 R C -1.539 174.667 176.300 -0.157 0.000 0.980 190 R CA -0.813 55.204 56.100 -0.139 0.000 0.891 190 R CB 1.771 31.867 30.300 -0.340 0.000 1.188 190 R HN 0.380 nan 8.270 nan 0.000 0.450 191 V N 2.461 122.313 119.914 -0.103 0.000 2.417 191 V HA 0.311 4.429 4.120 -0.003 0.000 0.291 191 V C -0.058 175.916 176.094 -0.201 0.000 1.024 191 V CA -0.697 61.485 62.300 -0.197 0.000 0.861 191 V CB 1.721 33.417 31.823 -0.213 0.000 0.985 191 V HN 0.786 nan 8.190 nan 0.000 0.436 192 C N 6.876 125.956 119.300 -0.368 0.000 2.307 192 C HA 0.791 5.249 4.460 -0.003 0.000 0.340 192 C C 0.001 174.682 174.990 -0.514 0.000 1.275 192 C CA -0.693 58.043 59.018 -0.469 0.000 1.811 192 C CB -0.079 27.232 27.740 -0.716 0.000 2.372 192 C HN 0.659 nan 8.230 nan 0.000 0.531 193 L N 3.019 124.014 121.223 -0.379 0.000 2.309 193 L HA 0.732 5.070 4.340 -0.003 0.000 0.261 193 L C 0.032 177.039 176.870 0.228 0.000 1.021 193 L CA -0.358 54.402 54.840 -0.134 0.000 0.823 193 L CB 1.436 43.194 42.059 -0.500 0.000 1.366 193 L HN 0.942 nan 8.230 nan 0.000 0.423 194 H N -1.626 117.573 119.070 0.214 0.000 2.943 194 H HA 0.793 5.348 4.556 -0.002 0.000 0.323 194 H C -1.364 174.098 175.328 0.224 0.000 1.296 194 H CA -1.138 55.050 56.048 0.233 0.000 1.155 194 H CB 1.513 31.341 29.762 0.109 0.000 1.882 194 H HN 0.348 nan 8.280 nan 0.000 0.553 195 I N 0.877 121.482 120.570 0.059 0.000 2.404 195 I HA 0.286 4.454 4.170 -0.003 0.000 0.293 195 I C -0.737 175.296 176.117 -0.139 0.000 0.992 195 I CA -0.358 60.911 61.300 -0.051 0.000 1.149 195 I CB 1.762 39.803 38.000 0.068 0.000 1.315 195 I HN 0.711 nan 8.210 nan 0.000 0.446 196 E N 6.049 126.135 120.200 -0.191 0.000 2.281 196 E HA 0.303 4.651 4.350 -0.003 0.000 0.266 196 E C -0.684 175.881 176.600 -0.058 0.000 0.893 196 E CA -0.486 55.846 56.400 -0.114 0.000 0.798 196 E CB 0.922 30.517 29.700 -0.174 0.000 1.245 196 E HN 0.673 nan 8.360 nan 0.000 0.410 197 N N 3.403 122.090 118.700 -0.022 0.000 2.735 197 N HA -0.272 4.466 4.740 -0.003 0.000 0.248 197 N C 0.616 176.108 175.510 -0.029 0.000 1.083 197 N CA 0.645 53.683 53.050 -0.020 0.000 0.703 197 N CB -0.883 37.594 38.487 -0.017 0.000 1.005 197 N HN 0.932 nan 8.380 nan 0.000 0.550 198 G N -1.147 107.635 108.800 -0.029 0.000 2.179 198 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.260 198 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.260 198 G C -0.168 174.715 174.900 -0.029 0.000 0.977 198 G CA 0.774 45.853 45.100 -0.034 0.000 0.641 198 G HN 0.562 nan 8.290 nan 0.000 0.533 199 E N -0.754 119.428 120.200 -0.030 0.000 2.263 199 E HA 0.670 5.018 4.350 -0.003 0.000 0.264 199 E C -0.022 176.569 176.600 -0.014 0.000 0.923 199 E CA -0.981 55.409 56.400 -0.018 0.000 0.802 199 E CB 1.708 31.398 29.700 -0.016 0.000 1.228 199 E HN 0.153 nan 8.360 nan 0.000 0.417 200 L N 3.105 124.347 121.223 0.031 0.000 2.281 200 L HA 0.304 4.643 4.340 -0.003 0.000 0.285 200 L C -0.720 176.192 176.870 0.069 0.000 1.074 200 L CA -0.393 54.498 54.840 0.086 0.000 0.817 200 L CB 0.420 42.574 42.059 0.159 0.000 1.168 200 L HN 0.337 nan 8.230 nan 0.000 0.434 201 I N 5.524 126.116 120.570 0.037 0.000 2.448 201 I HA 0.332 4.500 4.170 -0.003 0.000 0.281 201 I C -2.345 173.896 176.117 0.206 0.000 1.027 201 I CA -2.490 58.854 61.300 0.074 0.000 1.111 201 I CB 1.377 39.348 38.000 -0.048 0.000 1.236 201 I HN 0.235 nan 8.210 nan 0.000 0.452 202 P HA 0.161 nan 4.420 nan 0.000 0.271 202 P C -0.265 177.111 177.300 0.127 0.000 1.220 202 P CA 0.233 63.372 63.100 0.065 0.000 0.768 202 P CB 0.278 31.951 31.700 -0.045 0.000 0.848 203 Y N 1.459 121.767 120.300 0.014 0.000 2.448 203 Y HA 0.534 5.082 4.550 -0.003 0.000 0.257 203 Y C 0.319 176.196 175.900 -0.039 0.000 1.089 203 Y CA -0.472 57.634 58.100 0.011 0.000 1.245 203 Y CB 0.685 39.167 38.460 0.036 0.000 1.282 203 Y HN 0.135 nan 8.280 nan 0.000 0.529 204 R N 1.083 121.242 120.500 -0.569 0.000 2.594 204 R HA 0.446 4.784 4.340 -0.003 0.000 0.265 204 R C -1.856 174.228 176.300 -0.361 0.000 1.070 204 R CA -0.742 55.120 56.100 -0.396 0.000 0.909 204 R CB 1.768 31.817 30.300 -0.418 0.000 1.243 204 R HN 0.103 nan 8.270 nan 0.000 0.455 205 K N 2.595 122.849 120.400 -0.243 0.000 2.274 205 K HA 0.514 4.832 4.320 -0.003 0.000 0.262 205 K C -0.621 175.875 176.600 -0.173 0.000 0.961 205 K CA -0.766 55.391 56.287 -0.216 0.000 0.833 205 K CB 2.115 34.505 32.500 -0.183 0.000 1.102 205 K HN 0.373 nan 8.250 nan 0.000 0.436 206 V N -0.544 119.264 119.914 -0.177 0.000 3.105 206 V HA 0.614 4.732 4.120 -0.003 0.000 0.311 206 V C -1.066 174.944 176.094 -0.140 0.000 1.287 206 V CA -1.334 60.878 62.300 -0.147 0.000 1.066 206 V CB 1.950 33.679 31.823 -0.157 0.000 1.105 206 V HN 0.681 nan 8.190 nan 0.000 0.462 207 R N 0.511 120.939 120.500 -0.120 0.000 2.437 207 R HA 0.702 5.041 4.340 -0.003 0.000 0.310 207 R C 0.109 176.337 176.300 -0.119 0.000 0.955 207 R CA 0.149 56.185 56.100 -0.108 0.000 0.851 207 R CB 1.337 31.592 30.300 -0.075 0.000 1.161 207 R HN 1.861 nan 8.270 nan 0.000 0.446 208 G N 2.355 111.076 108.800 -0.133 0.000 2.758 208 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.686 208 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.686 208 G C -0.113 174.664 174.900 -0.204 0.000 1.389 208 G CA -0.538 44.484 45.100 -0.130 0.000 0.845 208 G HN 0.622 nan 8.290 nan 0.000 0.572 209 D N 0.169 120.466 120.400 -0.171 0.000 2.117 209 D HA -0.069 4.569 4.640 -0.003 0.000 0.197 209 D C 2.257 178.464 176.300 -0.155 0.000 0.987 209 D CA 1.587 55.464 54.000 -0.205 0.000 0.829 209 D CB -0.074 40.706 40.800 -0.035 0.000 0.961 209 D HN 0.617 nan 8.370 nan 0.000 0.460 210 K N 0.751 121.099 120.400 -0.087 0.000 2.026 210 K HA -0.141 4.177 4.320 -0.003 0.000 0.208 210 K C 1.852 178.413 176.600 -0.065 0.000 1.048 210 K CA 1.124 57.381 56.287 -0.050 0.000 0.929 210 K CB 0.244 32.725 32.500 -0.030 0.000 0.713 210 K HN -0.170 nan 8.250 nan 0.000 0.439 211 K N 0.261 120.603 120.400 -0.096 0.000 2.097 211 K HA -0.047 4.271 4.320 -0.003 0.000 0.205 211 K C 2.094 178.614 176.600 -0.133 0.000 1.050 211 K CA 1.247 57.477 56.287 -0.095 0.000 0.938 211 K CB -0.371 32.071 32.500 -0.098 0.000 0.718 211 K HN 0.286 nan 8.250 nan 0.000 0.442 212 A N 1.442 124.112 122.820 -0.250 0.000 1.877 212 A HA -0.132 4.187 4.320 -0.003 0.000 0.216 212 A C 2.320 179.819 177.584 -0.143 0.000 1.186 212 A CA 1.258 53.072 52.037 -0.371 0.000 0.620 212 A CB -0.605 17.789 19.000 -1.011 0.000 0.822 212 A HN 0.183 nan 8.150 nan 0.000 0.443 213 I N -0.375 120.154 120.570 -0.068 0.000 2.127 213 I HA -0.318 3.850 4.170 -0.003 0.000 0.241 213 I C 2.569 178.724 176.117 0.063 0.000 1.075 213 I CA 1.941 63.277 61.300 0.061 0.000 1.334 213 I CB -0.444 37.596 38.000 0.067 0.000 1.040 213 I HN 0.442 nan 8.210 nan 0.000 0.405 214 E N 0.645 120.867 120.200 0.036 0.000 2.058 214 E HA -0.265 4.084 4.350 -0.003 0.000 0.194 214 E C 2.304 178.952 176.600 0.080 0.000 0.997 214 E CA 1.415 57.850 56.400 0.059 0.000 0.801 214 E CB -0.269 29.449 29.700 0.030 0.000 0.746 214 E HN 0.549 nan 8.360 nan 0.000 0.450 215 A N 1.087 123.938 122.820 0.053 0.000 1.940 215 A HA -0.179 4.139 4.320 -0.003 0.000 0.219 215 A C 2.161 179.871 177.584 0.211 0.000 1.176 215 A CA 1.105 53.203 52.037 0.101 0.000 0.631 215 A CB -0.545 18.458 19.000 0.005 0.000 0.814 215 A HN 0.147 nan 8.150 nan 0.000 0.446 216 L N -0.999 120.334 121.223 0.184 0.000 2.109 216 L HA -0.104 4.234 4.340 -0.003 0.000 0.207 216 L C 2.430 179.473 176.870 0.288 0.000 1.086 216 L CA 1.180 56.163 54.840 0.239 0.000 0.760 216 L CB -0.542 41.552 42.059 0.059 0.000 0.910 216 L HN 0.377 nan 8.230 nan 0.000 0.437 217 I N -0.288 120.441 120.570 0.266 0.000 2.353 217 I HA -0.207 3.962 4.170 -0.003 0.000 0.248 217 I C 2.366 178.599 176.117 0.193 0.000 1.119 217 I CA 0.975 62.445 61.300 0.283 0.000 1.417 217 I CB -0.138 38.029 38.000 0.279 0.000 1.078 217 I HN 0.253 nan 8.210 nan 0.000 0.421 218 E N 0.803 121.093 120.200 0.151 0.000 2.106 218 E HA -0.272 4.077 4.350 -0.003 0.000 0.192 218 E C 1.997 178.622 176.600 0.043 0.000 0.984 218 E CA 0.979 57.439 56.400 0.100 0.000 0.806 218 E CB -0.021 29.731 29.700 0.087 0.000 0.750 218 E HN 0.208 nan 8.360 nan 0.000 0.458 219 K N 1.650 122.058 120.400 0.014 0.000 2.026 219 K HA -0.172 4.147 4.320 -0.003 0.000 0.208 219 K C 2.025 178.544 176.600 -0.135 0.000 1.048 219 K CA 0.916 57.085 56.287 -0.197 0.000 0.929 219 K CB -0.564 31.645 32.500 -0.485 0.000 0.713 219 K HN 0.092 nan 8.250 nan 0.000 0.439 220 L N 1.247 122.453 121.223 -0.028 0.000 2.081 220 L HA -0.095 4.243 4.340 -0.003 0.000 0.212 220 L C 2.295 179.157 176.870 -0.015 0.000 1.080 220 L CA 1.869 56.678 54.840 -0.051 0.000 0.754 220 L CB -0.467 41.530 42.059 -0.104 0.000 0.893 220 L HN 0.272 nan 8.230 nan 0.000 0.433 221 R N -0.530 120.008 120.500 0.063 0.000 2.280 221 R HA -0.103 4.235 4.340 -0.003 0.000 0.207 221 R C 1.914 178.239 176.300 0.042 0.000 1.043 221 R CA 0.831 57.003 56.100 0.121 0.000 1.006 221 R CB -0.070 30.318 30.300 0.146 0.000 0.885 221 R HN 0.569 nan 8.270 nan 0.000 0.467 222 E N 0.351 120.544 120.200 -0.012 0.000 2.204 222 E HA -0.173 4.175 4.350 -0.003 0.000 0.195 222 E C 0.639 177.226 176.600 -0.022 0.000 0.990 222 E CA 1.389 57.770 56.400 -0.032 0.000 0.821 222 E CB 0.135 29.786 29.700 -0.083 0.000 0.750 222 E HN 0.501 nan 8.360 nan 0.000 0.477 223 D N -1.181 119.207 120.400 -0.020 0.000 2.527 223 D HA 0.006 4.644 4.640 -0.003 0.000 0.224 223 D C -0.260 176.039 176.300 -0.001 0.000 1.217 223 D CA 0.053 54.045 54.000 -0.015 0.000 0.819 223 D CB 0.574 41.358 40.800 -0.027 0.000 1.061 223 D HN -0.213 nan 8.370 nan 0.000 0.515 224 T N 2.489 117.060 114.554 0.030 0.000 3.038 224 T HA 0.389 4.737 4.350 -0.003 0.000 0.344 224 T C -2.867 171.936 174.700 0.172 0.000 1.054 224 T CA -1.046 61.097 62.100 0.071 0.000 1.092 224 T CB 2.177 71.056 68.868 0.019 0.000 1.031 224 T HN -0.123 nan 8.240 nan 0.000 0.482 225 P HA 0.085 nan 4.420 nan 0.000 0.267 225 P C 0.218 177.505 177.300 -0.023 0.000 1.200 225 P CA -0.346 62.781 63.100 0.046 0.000 0.772 225 P CB 0.532 32.234 31.700 0.002 0.000 0.855 226 E N 1.697 121.779 120.200 -0.197 0.000 2.481 226 E HA 0.136 4.485 4.350 -0.003 0.000 0.263 226 E C 0.961 177.318 176.600 -0.405 0.000 0.992 226 E CA 0.686 56.745 56.400 -0.568 0.000 0.938 226 E CB -0.659 28.814 29.700 -0.378 0.000 0.933 226 E HN 0.767 nan 8.360 nan 0.000 0.453 227 G N 2.904 111.391 108.800 -0.521 0.000 2.159 227 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.256 227 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.256 227 G C 0.130 174.998 174.900 -0.053 0.000 0.977 227 G CA 0.222 45.198 45.100 -0.206 0.000 0.652 227 G HN 0.572 nan 8.290 nan 0.000 0.531 228 S N 0.159 115.890 115.700 0.051 0.000 2.593 228 S HA 0.418 4.886 4.470 -0.003 0.000 0.269 228 S C 0.598 175.293 174.600 0.159 0.000 1.334 228 S CA -0.163 58.123 58.200 0.144 0.000 1.015 228 S CB 1.169 64.493 63.200 0.207 0.000 0.912 228 S HN 0.377 nan 8.310 nan 0.000 0.541 229 K N 1.906 122.351 120.400 0.076 0.000 2.297 229 K HA 0.406 4.725 4.320 -0.003 0.000 0.286 229 K C -0.854 175.760 176.600 0.023 0.000 1.053 229 K CA -0.033 56.283 56.287 0.049 0.000 0.940 229 K CB 0.308 32.819 32.500 0.020 0.000 1.019 229 K HN 0.445 nan 8.250 nan 0.000 0.475 230 L N 3.306 124.540 121.223 0.017 0.000 2.354 230 L HA 0.567 4.906 4.340 -0.003 0.000 0.264 230 L C -0.098 176.765 176.870 -0.012 0.000 1.008 230 L CA -1.115 53.703 54.840 -0.037 0.000 0.819 230 L CB 2.157 44.152 42.059 -0.107 0.000 1.339 230 L HN 0.476 nan 8.230 nan 0.000 0.420 231 R N 0.816 121.310 120.500 -0.010 0.000 2.778 231 R HA 0.854 5.192 4.340 -0.003 0.000 0.277 231 R C -1.478 174.838 176.300 0.026 0.000 0.977 231 R CA -0.872 55.249 56.100 0.036 0.000 0.950 231 R CB 2.753 33.097 30.300 0.074 0.000 1.165 231 R HN 0.299 nan 8.270 nan 0.000 0.474 232 V N 3.319 123.268 119.914 0.058 0.000 2.851 232 V HA 0.442 4.561 4.120 -0.003 0.000 0.307 232 V C -0.583 175.555 176.094 0.074 0.000 1.129 232 V CA -0.737 61.581 62.300 0.029 0.000 0.932 232 V CB 2.435 34.253 31.823 -0.008 0.000 1.024 232 V HN 0.628 nan 8.190 nan 0.000 0.426 233 I N 3.246 123.846 120.570 0.050 0.000 2.354 233 I HA 0.513 4.681 4.170 -0.003 0.000 0.286 233 I C 0.910 177.065 176.117 0.063 0.000 1.007 233 I CA -0.349 60.949 61.300 -0.004 0.000 1.167 233 I CB 1.690 39.619 38.000 -0.118 0.000 1.320 233 I HN 0.778 nan 8.210 nan 0.000 0.458 234 G N 6.195 115.043 108.800 0.081 0.000 2.364 234 G HA2 0.466 4.424 3.960 -0.003 0.000 0.267 234 G HA3 0.466 4.424 3.960 -0.003 0.000 0.267 234 G C -0.181 174.758 174.900 0.065 0.000 1.233 234 G CA -0.228 44.940 45.100 0.114 0.000 0.885 234 G HN 0.498 nan 8.290 nan 0.000 0.490 235 V N 1.137 121.082 119.914 0.050 0.000 2.815 235 V HA 0.981 5.099 4.120 -0.003 0.000 0.314 235 V C -0.554 175.573 176.094 0.055 0.000 1.064 235 V CA -1.183 61.122 62.300 0.007 0.000 0.952 235 V CB 1.473 33.246 31.823 -0.082 0.000 1.020 235 V HN 1.207 nan 8.190 nan 0.000 0.439 236 H N 1.086 120.110 119.070 -0.078 0.000 3.079 236 H HA 0.827 5.381 4.556 -0.002 0.000 0.356 236 H C -0.830 174.459 175.328 -0.065 0.000 1.221 236 H CA -0.307 55.685 56.048 -0.094 0.000 1.185 236 H CB 1.553 31.263 29.762 -0.087 0.000 1.882 236 H HN 1.105 nan 8.280 nan 0.000 0.543 237 A N 2.828 125.551 122.820 -0.162 0.000 2.736 237 A HA 0.408 4.727 4.320 -0.003 0.000 0.335 237 A C -0.037 177.263 177.584 -0.473 0.000 1.446 237 A CA 0.143 52.015 52.037 -0.276 0.000 1.028 237 A CB -0.968 17.946 19.000 -0.145 0.000 1.154 237 A HN 0.957 nan 8.150 nan 0.000 0.507 238 D N 0.680 120.650 120.400 -0.717 0.000 2.697 238 D HA -0.178 4.460 4.640 -0.003 0.000 0.238 238 D C -0.266 175.993 176.300 -0.069 0.000 1.152 238 D CA 1.541 55.248 54.000 -0.488 0.000 0.666 238 D CB -0.869 39.366 40.800 -0.942 0.000 1.037 238 D HN 0.561 nan 8.370 nan 0.000 0.423 239 N N -0.303 118.521 118.700 0.207 0.000 2.697 239 N HA 0.089 4.827 4.740 -0.003 0.000 0.253 239 N C 0.570 175.938 175.510 -0.237 0.000 1.604 239 N CA 0.120 53.156 53.050 -0.023 0.000 0.772 239 N CB 0.767 39.244 38.487 -0.017 0.000 1.267 239 N HN 0.047 nan 8.380 nan 0.000 0.510 240 E N -0.044 119.921 120.200 -0.392 0.000 2.051 240 E HA -0.074 4.274 4.350 -0.003 0.000 0.192 240 E C 1.964 178.423 176.600 -0.235 0.000 0.991 240 E CA 1.335 57.430 56.400 -0.509 0.000 0.799 240 E CB -0.322 29.177 29.700 -0.335 0.000 0.748 240 E HN 0.635 nan 8.360 nan 0.000 0.449 241 A N 0.997 123.739 122.820 -0.129 0.000 1.940 241 A HA -0.063 4.255 4.320 -0.003 0.000 0.219 241 A C 2.594 180.150 177.584 -0.047 0.000 1.176 241 A CA 1.939 53.938 52.037 -0.064 0.000 0.631 241 A CB -1.354 17.627 19.000 -0.032 0.000 0.814 241 A HN 0.453 nan 8.150 nan 0.000 0.446 242 G N -1.058 107.711 108.800 -0.051 0.000 2.421 242 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.216 242 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.216 242 G C 1.608 176.490 174.900 -0.029 0.000 1.171 242 G CA 1.161 46.257 45.100 -0.007 0.000 0.775 242 G HN 0.507 nan 8.290 nan 0.000 0.543 243 V N 0.292 120.157 119.914 -0.081 0.000 2.667 243 V HA -0.071 4.047 4.120 -0.003 0.000 0.252 243 V C 2.923 179.005 176.094 -0.021 0.000 1.065 243 V CA 1.399 63.663 62.300 -0.060 0.000 1.083 243 V CB -0.016 31.780 31.823 -0.045 0.000 0.692 243 V HN 0.184 nan 8.190 nan 0.000 0.468 244 V N 0.080 119.973 119.914 -0.036 0.000 2.358 244 V HA -0.204 3.914 4.120 -0.003 0.000 0.246 244 V C 2.678 178.787 176.094 0.025 0.000 1.047 244 V CA 2.247 64.545 62.300 -0.003 0.000 1.035 244 V CB -0.618 31.195 31.823 -0.018 0.000 0.658 244 V HN 0.657 nan 8.190 nan 0.000 0.452 245 E N -0.268 119.946 120.200 0.024 0.000 2.110 245 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 245 E C 2.007 178.644 176.600 0.063 0.000 0.988 245 E CA 1.281 57.706 56.400 0.042 0.000 0.804 245 E CB -0.599 29.127 29.700 0.043 0.000 0.745 245 E HN 0.560 nan 8.360 nan 0.000 0.458 246 L N 0.424 121.681 121.223 0.057 0.000 2.017 246 L HA -0.069 4.269 4.340 -0.003 0.000 0.208 246 L C 2.258 179.213 176.870 0.141 0.000 1.073 246 L CA 1.766 56.643 54.840 0.062 0.000 0.745 246 L CB -0.586 41.443 42.059 -0.050 0.000 0.894 246 L HN 0.207 nan 8.230 nan 0.000 0.432 247 L N -0.471 120.836 121.223 0.139 0.000 2.017 247 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 247 L C 2.392 179.343 176.870 0.135 0.000 1.073 247 L CA 1.236 56.178 54.840 0.170 0.000 0.745 247 L CB -0.920 41.217 42.059 0.131 0.000 0.894 247 L HN 0.340 nan 8.230 nan 0.000 0.432 248 N N -0.292 118.468 118.700 0.099 0.000 2.061 248 N HA -0.176 4.562 4.740 -0.003 0.000 0.193 248 N C 1.829 177.399 175.510 0.100 0.000 1.030 248 N CA 2.045 55.146 53.050 0.086 0.000 0.856 248 N CB -0.635 37.890 38.487 0.063 0.000 1.023 248 N HN 0.274 nan 8.380 nan 0.000 0.424 249 T N 1.227 115.848 114.554 0.112 0.000 2.867 249 T HA -0.050 4.298 4.350 -0.003 0.000 0.268 249 T C 1.895 176.695 174.700 0.166 0.000 1.057 249 T CA 0.296 62.469 62.100 0.121 0.000 1.136 249 T CB -0.275 68.663 68.868 0.117 0.000 0.874 249 T HN 0.068 nan 8.240 nan 0.000 0.466 250 L N 1.560 122.911 121.223 0.213 0.000 2.042 250 L HA -0.033 4.305 4.340 -0.003 0.000 0.210 250 L C 2.362 179.370 176.870 0.229 0.000 1.076 250 L CA 1.698 56.692 54.840 0.258 0.000 0.749 250 L CB -0.467 41.745 42.059 0.255 0.000 0.893 250 L HN 0.085 nan 8.230 nan 0.000 0.432 251 R N -0.630 119.967 120.500 0.160 0.000 2.152 251 R HA -0.133 4.206 4.340 -0.003 0.000 0.232 251 R C 2.108 178.466 176.300 0.096 0.000 1.117 251 R CA 1.170 57.345 56.100 0.124 0.000 0.981 251 R CB -0.230 30.125 30.300 0.092 0.000 0.870 251 R HN 0.397 nan 8.270 nan 0.000 0.451 252 K N 0.006 120.460 120.400 0.090 0.000 2.280 252 K HA -0.076 4.242 4.320 -0.003 0.000 0.202 252 K C 1.303 177.915 176.600 0.020 0.000 1.047 252 K CA 1.629 57.947 56.287 0.052 0.000 0.942 252 K CB 0.188 32.720 32.500 0.053 0.000 0.739 252 K HN 0.190 nan 8.250 nan 0.000 0.457 253 S N -1.593 114.127 115.700 0.034 0.000 2.847 253 S HA 0.199 4.667 4.470 -0.003 0.000 0.254 253 S C -0.398 173.964 174.600 -0.397 0.000 1.039 253 S CA -0.740 57.376 58.200 -0.140 0.000 1.113 253 S CB 0.161 63.272 63.200 -0.148 0.000 1.092 253 S HN 0.065 nan 8.310 nan 0.000 0.620 254 Y N 1.457 121.764 120.300 0.012 0.000 2.524 254 Y HA 0.489 5.038 4.550 -0.002 0.000 0.347 254 Y C -0.062 175.839 175.900 0.001 0.000 1.005 254 Y CA -1.055 57.044 58.100 -0.002 0.000 1.025 254 Y CB 1.256 39.705 38.460 -0.019 0.000 1.275 254 Y HN 0.065 nan 8.280 nan 0.000 0.460 255 E N 2.346 122.625 120.200 0.132 0.000 1.944 255 E HA 0.245 4.593 4.350 -0.003 0.000 0.272 255 E C -1.179 175.477 176.600 0.094 0.000 1.195 255 E CA -0.212 56.239 56.400 0.085 0.000 0.926 255 E CB 0.412 30.142 29.700 0.050 0.000 1.051 255 E HN 0.392 nan 8.360 nan 0.000 0.404 256 V N 6.413 126.378 119.914 0.085 0.000 2.356 256 V HA -0.017 4.101 4.120 -0.003 0.000 0.258 256 V C 1.370 177.498 176.094 0.056 0.000 1.065 256 V CA -0.183 62.156 62.300 0.064 0.000 0.935 256 V CB 0.601 32.465 31.823 0.067 0.000 1.061 256 V HN 0.631 nan 8.190 nan 0.000 0.484 257 V N 0.130 120.073 119.914 0.048 0.000 3.129 257 V HA 0.208 4.326 4.120 -0.003 0.000 0.259 257 V C 0.596 176.724 176.094 0.058 0.000 1.116 257 V CA 1.027 63.355 62.300 0.046 0.000 1.127 257 V CB -0.114 31.729 31.823 0.034 0.000 0.742 257 V HN 0.859 nan 8.190 nan 0.000 0.474 258 D N -0.039 120.404 120.400 0.071 0.000 2.803 258 D HA 0.367 5.005 4.640 -0.003 0.000 0.218 258 D C -1.533 174.837 176.300 0.117 0.000 1.245 258 D CA -0.153 53.907 54.000 0.101 0.000 0.821 258 D CB 2.759 43.629 40.800 0.117 0.000 1.626 258 D HN 0.713 nan 8.370 nan 0.000 0.487 259 E N 2.360 122.640 120.200 0.132 0.000 2.366 259 E HA 0.713 5.061 4.350 -0.003 0.000 0.278 259 E C -1.445 175.239 176.600 0.140 0.000 0.923 259 E CA -0.925 55.551 56.400 0.128 0.000 0.761 259 E CB 2.689 32.447 29.700 0.097 0.000 1.231 259 E HN 0.388 nan 8.360 nan 0.000 0.443 260 I N 1.689 122.323 120.570 0.107 0.000 3.004 260 I HA 0.488 4.657 4.170 -0.003 0.000 0.305 260 I C -1.726 174.389 176.117 -0.005 0.000 1.312 260 I CA -1.224 60.112 61.300 0.060 0.000 0.992 260 I CB 1.846 39.885 38.000 0.065 0.000 1.282 260 I HN 0.700 nan 8.210 nan 0.000 0.449 261 I N 4.238 124.807 120.570 -0.003 0.000 2.392 261 I HA 0.390 4.558 4.170 -0.003 0.000 0.295 261 I C -0.357 175.733 176.117 -0.044 0.000 0.985 261 I CA -0.282 61.027 61.300 0.014 0.000 1.221 261 I CB 1.858 39.894 38.000 0.060 0.000 1.366 261 I HN 0.411 nan 8.210 nan 0.000 0.467 262 S N 7.625 123.284 115.700 -0.068 0.000 2.647 262 S HA 0.556 5.025 4.470 -0.003 0.000 0.300 262 S C -2.495 172.000 174.600 -0.176 0.000 1.129 262 S CA -1.485 56.593 58.200 -0.203 0.000 1.029 262 S CB 1.403 64.388 63.200 -0.358 0.000 1.007 262 S HN 0.293 nan 8.310 nan 0.000 0.484 266 K N -0.594 119.520 120.400 -0.477 0.000 2.057 266 K HA -0.007 4.311 4.320 -0.003 0.000 0.206 266 K C 2.430 178.759 176.600 -0.451 0.000 1.050 266 K CA 1.544 57.267 56.287 -0.939 0.000 0.935 266 K CB -0.282 31.390 32.500 -1.379 0.000 0.715 266 K HN 0.174 nan 8.250 nan 0.000 0.439 267 V N 2.133 121.882 119.914 -0.274 0.000 2.270 267 V HA -0.225 3.893 4.120 -0.003 0.000 0.245 267 V C 2.321 178.431 176.094 0.026 0.000 1.043 267 V CA 1.373 63.619 62.300 -0.090 0.000 1.014 267 V CB -0.368 31.401 31.823 -0.091 0.000 0.645 267 V HN 0.258 nan 8.190 nan 0.000 0.447 268 I N 0.438 120.977 120.570 -0.053 0.000 2.163 268 I HA -0.229 3.939 4.170 -0.003 0.000 0.243 268 I C 2.565 178.694 176.117 0.021 0.000 1.085 268 I CA 2.051 63.323 61.300 -0.046 0.000 1.347 268 I CB -1.557 36.364 38.000 -0.131 0.000 1.044 268 I HN 0.356 nan 8.210 nan 0.000 0.408 269 T N 0.376 114.956 114.554 0.042 0.000 2.720 269 T HA -0.171 4.177 4.350 -0.003 0.000 0.268 269 T C 1.891 176.658 174.700 0.113 0.000 1.037 269 T CA 1.999 64.167 62.100 0.114 0.000 1.144 269 T CB -0.402 68.663 68.868 0.328 0.000 0.864 269 T HN 0.335 nan 8.240 nan 0.000 0.444 270 T N 0.899 115.545 114.554 0.154 0.000 2.759 270 T HA -0.128 4.220 4.350 -0.003 0.000 0.269 270 T C 1.733 176.454 174.700 0.036 0.000 1.042 270 T CA 1.058 63.222 62.100 0.107 0.000 1.140 270 T CB -0.283 68.593 68.868 0.013 0.000 0.864 270 T HN 0.545 nan 8.240 nan 0.000 0.455 271 H N -0.197 118.902 119.070 0.048 0.000 2.448 271 H HA 0.100 4.654 4.556 -0.004 0.000 0.292 271 H C 2.433 177.803 175.328 0.070 0.000 1.035 271 H CA 1.549 57.629 56.048 0.054 0.000 1.349 271 H CB 0.173 29.938 29.762 0.004 0.000 1.425 271 H HN 0.369 nan 8.280 nan 0.000 0.539 272 V N -2.486 117.497 119.914 0.114 0.000 3.125 272 V HA 0.408 4.526 4.120 -0.003 0.000 0.249 272 V C 1.044 177.071 176.094 -0.112 0.000 1.113 272 V CA 0.555 62.903 62.300 0.080 0.000 1.106 272 V CB 0.039 31.901 31.823 0.065 0.000 0.768 272 V HN 0.472 nan 8.190 nan 0.000 0.468 273 G N 0.778 109.331 108.800 -0.410 0.000 2.692 273 G HA2 -0.038 3.921 3.960 -0.003 0.000 0.686 273 G HA3 -0.038 3.921 3.960 -0.003 0.000 0.686 273 G C -3.023 171.597 174.900 -0.467 0.000 1.243 273 G CA -0.485 43.980 45.100 -1.057 0.000 0.782 273 G HN 0.479 nan 8.290 nan 0.000 0.625 274 P HA 0.436 nan 4.420 nan 0.000 0.269 274 P C 1.242 178.454 177.300 -0.148 0.000 1.215 274 P CA 1.774 64.746 63.100 -0.214 0.000 0.780 274 P CB 0.947 32.557 31.700 -0.149 0.000 0.898 275 G N 0.403 109.132 108.800 -0.117 0.000 2.254 275 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.225 275 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.225 275 G C 0.340 175.215 174.900 -0.041 0.000 1.003 275 G CA 0.077 45.150 45.100 -0.045 0.000 0.622 275 G HN 0.639 nan 8.290 nan 0.000 0.507 276 T N 1.030 115.543 114.554 -0.069 0.000 2.946 276 T HA 0.444 4.792 4.350 -0.003 0.000 0.311 276 T C 0.047 174.635 174.700 -0.185 0.000 1.063 276 T CA 0.770 62.818 62.100 -0.087 0.000 1.139 276 T CB 2.051 70.906 68.868 -0.021 0.000 0.994 276 T HN 0.736 nan 8.240 nan 0.000 0.547 277 V N 1.785 121.444 119.914 -0.424 0.000 2.760 277 V HA 0.843 4.961 4.120 -0.003 0.000 0.309 277 V C 0.380 176.228 176.094 -0.411 0.000 1.077 277 V CA -0.439 61.589 62.300 -0.453 0.000 0.910 277 V CB 2.144 33.589 31.823 -0.630 0.000 1.008 277 V HN 1.143 nan 8.190 nan 0.000 0.424 278 G N 3.146 111.818 108.800 -0.214 0.000 2.606 278 G HA2 0.827 4.785 3.960 -0.003 0.000 0.300 278 G HA3 0.827 4.785 3.960 -0.003 0.000 0.300 278 G C -1.841 173.012 174.900 -0.078 0.000 1.360 278 G CA -0.521 44.493 45.100 -0.143 0.000 0.783 278 G HN 0.793 nan 8.290 nan 0.000 0.484 279 F N -1.210 118.781 119.950 0.069 0.000 2.601 279 F HA 0.841 5.366 4.527 -0.003 0.000 0.309 279 F C 0.074 175.899 175.800 0.041 0.000 1.089 279 F CA -2.463 55.557 58.000 0.035 0.000 0.940 279 F CB 1.243 40.260 39.000 0.028 0.000 1.273 279 F HN 0.776 nan 8.300 nan 0.000 0.450 280 G N 3.078 112.015 108.800 0.229 0.000 2.325 280 G HA2 0.598 4.557 3.960 -0.003 0.000 0.298 280 G HA3 0.598 4.557 3.960 -0.003 0.000 0.298 280 G C -1.043 173.878 174.900 0.035 0.000 1.134 280 G CA -0.595 44.576 45.100 0.118 0.000 0.876 280 G HN 0.549 nan 8.290 nan 0.000 0.452 281 I N 1.394 121.954 120.570 -0.017 0.000 2.509 281 I HA 0.364 4.532 4.170 -0.003 0.000 0.293 281 I C -0.246 175.866 176.117 -0.010 0.000 1.020 281 I CA -0.746 60.477 61.300 -0.128 0.000 1.088 281 I CB 2.088 39.894 38.000 -0.323 0.000 1.267 281 I HN 0.559 nan 8.210 nan 0.000 0.430 282 E N 5.841 126.038 120.200 -0.005 0.000 2.129 282 E HA 0.433 4.782 4.350 -0.003 0.000 0.268 282 E C -1.469 175.063 176.600 -0.114 0.000 0.900 282 E CA -0.554 55.836 56.400 -0.016 0.000 0.755 282 E CB 1.851 31.623 29.700 0.120 0.000 1.117 282 E HN 0.360 nan 8.360 nan 0.000 0.410 283 V N 7.021 126.821 119.914 -0.190 0.000 2.408 283 V HA 0.067 4.185 4.120 -0.003 0.000 0.267 283 V C 1.225 177.234 176.094 -0.141 0.000 1.047 283 V CA 0.006 62.214 62.300 -0.153 0.000 0.937 283 V CB 0.865 32.596 31.823 -0.153 0.000 0.999 283 V HN 0.826 nan 8.190 nan 0.000 0.472 284 L N 2.891 124.065 121.223 -0.082 0.000 2.202 284 L HA 0.326 4.664 4.340 -0.003 0.000 0.205 284 L C 0.969 177.808 176.870 -0.051 0.000 1.083 284 L CA 0.867 55.669 54.840 -0.062 0.000 0.790 284 L CB 0.207 42.248 42.059 -0.031 0.000 0.942 284 L HN 0.689 nan 8.230 nan 0.000 0.452 285 E N 0.193 120.372 120.200 -0.036 0.000 2.343 285 E HA 0.252 4.600 4.350 -0.003 0.000 0.288 285 E C -1.038 175.557 176.600 -0.008 0.000 0.907 285 E CA -0.582 55.804 56.400 -0.023 0.000 0.792 285 E CB 1.341 31.034 29.700 -0.012 0.000 1.275 285 E HN 0.058 nan 8.360 nan 0.000 0.402 286 R N 3.475 123.967 120.500 -0.012 0.000 2.357 286 R HA 0.288 4.626 4.340 -0.003 0.000 0.296 286 R C 0.479 176.782 176.300 0.004 0.000 1.052 286 R CA -0.692 55.411 56.100 0.005 0.000 0.988 286 R CB 1.367 31.665 30.300 -0.003 0.000 1.025 286 R HN 0.431 nan 8.270 nan 0.000 0.469 287 K N 0.000 120.406 120.400 0.009 0.000 2.780 287 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 287 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 287 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543