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 3h2s_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIAVLGATGR AGSAIVAEAR RRGHEVLAVV RDPQKAADRL GATVATLVKE DATA SEQUENCE PLVLTEADLD SVDAVVDALS VPWGSGRGYL HLDFATHLVS LLRNSDTLAV DATA SEQUENCE FILGSASLAX PGADHPXILD FPESAASQPW YDGALYQYYE YQFLQXNANV DATA SEQUENCE NWIGISPSEA FPSGPATSYV AGKDTLLVGE DGQSHITTGN XALAILDQLE DATA SEQUENCE HPTAIRDRIV VRDAD 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 0.000 176.604 176.600 0.007 0.000 0.988 2 K CA 0.000 56.313 56.287 0.043 0.000 0.838 2 K CB 0.000 32.518 32.500 0.030 0.000 1.064 3 I N 3.398 123.971 120.570 0.004 0.000 2.410 3 I HA 0.424 4.594 4.170 0.001 0.000 0.286 3 I C -0.074 176.032 176.117 -0.018 0.000 1.009 3 I CA -0.992 60.292 61.300 -0.027 0.000 1.111 3 I CB 1.897 39.868 38.000 -0.049 0.000 1.262 3 I HN 0.680 nan 8.210 nan 0.000 0.443 4 A N 6.676 129.480 122.820 -0.027 0.000 2.320 4 A HA 0.642 4.963 4.320 0.001 0.000 0.287 4 A C -0.324 177.233 177.584 -0.045 0.000 1.181 4 A CA -0.331 51.689 52.037 -0.029 0.000 0.831 4 A CB 0.609 19.593 19.000 -0.026 0.000 1.102 4 A HN 0.487 nan 8.150 nan 0.000 0.513 5 V N 4.600 124.489 119.914 -0.041 0.000 2.334 5 V HA 0.246 4.367 4.120 0.001 0.000 0.281 5 V C -0.545 175.512 176.094 -0.063 0.000 1.016 5 V CA -0.537 61.733 62.300 -0.051 0.000 0.832 5 V CB 0.886 32.688 31.823 -0.035 0.000 0.999 5 V HN 0.723 nan 8.190 nan 0.000 0.439 6 L N 3.905 125.077 121.223 -0.086 0.000 2.326 6 L HA 0.659 4.999 4.340 0.001 0.000 0.278 6 L C 1.218 178.019 176.870 -0.116 0.000 1.092 6 L CA 0.906 55.676 54.840 -0.116 0.000 0.810 6 L CB 0.644 42.612 42.059 -0.151 0.000 1.153 6 L HN 0.944 nan 8.230 nan 0.000 0.439 7 G N 2.595 111.318 108.800 -0.129 0.000 2.246 7 G HA2 -0.240 3.720 3.960 0.001 0.000 0.273 7 G HA3 -0.240 3.720 3.960 0.001 0.000 0.273 7 G C 1.020 175.885 174.900 -0.059 0.000 1.055 7 G CA 0.595 45.637 45.100 -0.097 0.000 0.851 7 G HN 1.009 nan 8.290 nan 0.000 0.500 8 A N -0.407 122.380 122.820 -0.055 0.000 2.019 8 A HA 0.153 4.474 4.320 0.001 0.000 0.219 8 A C 2.518 180.082 177.584 -0.034 0.000 1.164 8 A CA 2.570 54.584 52.037 -0.038 0.000 0.644 8 A CB -0.514 18.466 19.000 -0.033 0.000 0.805 8 A HN 1.594 nan 8.150 nan 0.000 0.449 9 T N -2.984 111.546 114.554 -0.039 0.000 3.100 9 T HA 0.354 4.705 4.350 0.001 0.000 0.253 9 T C 1.062 175.737 174.700 -0.042 0.000 1.118 9 T CA 0.416 62.494 62.100 -0.036 0.000 1.058 9 T CB -0.233 68.615 68.868 -0.034 0.000 0.953 9 T HN 0.397 nan 8.240 nan 0.000 0.515 10 G N 0.934 109.707 108.800 -0.044 0.000 2.588 10 G HA2 0.366 4.327 3.960 0.001 0.000 0.278 10 G HA3 0.366 4.327 3.960 0.001 0.000 0.278 10 G C 0.728 175.587 174.900 -0.069 0.000 1.307 10 G CA -0.845 44.224 45.100 -0.052 0.000 1.016 10 G HN 0.291 nan 8.290 nan 0.000 0.503 11 R N -0.328 120.109 120.500 -0.105 0.000 2.061 11 R HA -0.022 4.318 4.340 0.001 0.000 0.230 11 R C 2.968 179.175 176.300 -0.155 0.000 1.140 11 R CA 1.445 57.450 56.100 -0.157 0.000 0.940 11 R CB -0.550 29.601 30.300 -0.249 0.000 0.839 11 R HN 0.477 nan 8.270 nan 0.000 0.429 12 A N 0.940 123.669 122.820 -0.152 0.000 1.877 12 A HA -0.071 4.250 4.320 0.001 0.000 0.216 12 A C 2.439 180.031 177.584 0.014 0.000 1.186 12 A CA 1.746 53.771 52.037 -0.019 0.000 0.620 12 A CB -1.307 17.791 19.000 0.163 0.000 0.822 12 A HN 0.479 nan 8.150 nan 0.000 0.443 13 G N 0.060 108.858 108.800 -0.003 0.000 2.440 13 G HA2 -0.236 3.724 3.960 0.001 0.000 0.218 13 G HA3 -0.236 3.724 3.960 0.001 0.000 0.218 13 G C 1.982 176.874 174.900 -0.013 0.000 1.154 13 G CA 1.915 47.011 45.100 -0.008 0.000 0.767 13 G HN 0.874 nan 8.290 nan 0.000 0.552 14 S N 0.994 116.679 115.700 -0.024 0.000 2.402 14 S HA 0.234 4.704 4.470 0.001 0.000 0.229 14 S C 2.553 177.146 174.600 -0.011 0.000 1.021 14 S CA 1.346 59.533 58.200 -0.021 0.000 0.974 14 S CB -0.306 62.876 63.200 -0.031 0.000 0.800 14 S HN 0.568 nan 8.310 nan 0.000 0.484 15 A N 1.937 124.751 122.820 -0.010 0.000 1.898 15 A HA 0.176 4.497 4.320 0.001 0.000 0.216 15 A C 2.171 179.767 177.584 0.021 0.000 1.181 15 A CA 1.206 53.247 52.037 0.007 0.000 0.620 15 A CB -0.761 18.246 19.000 0.012 0.000 0.819 15 A HN 0.552 nan 8.150 nan 0.000 0.442 16 I N -0.458 120.125 120.570 0.022 0.000 2.226 16 I HA -0.209 3.961 4.170 0.001 0.000 0.245 16 I C 2.322 178.451 176.117 0.019 0.000 1.100 16 I CA 1.012 62.325 61.300 0.022 0.000 1.374 16 I CB -0.293 37.716 38.000 0.014 0.000 1.057 16 I HN 0.140 nan 8.210 nan 0.000 0.413 17 V N 0.988 120.908 119.914 0.011 0.000 2.343 17 V HA -0.318 3.802 4.120 0.001 0.000 0.247 17 V C 2.699 178.807 176.094 0.022 0.000 1.051 17 V CA 2.080 64.388 62.300 0.013 0.000 1.036 17 V CB -1.022 30.802 31.823 0.003 0.000 0.654 17 V HN 0.510 nan 8.190 nan 0.000 0.451 18 A N -0.112 122.719 122.820 0.018 0.000 1.898 18 A HA -0.241 4.080 4.320 0.001 0.000 0.216 18 A C 2.203 179.806 177.584 0.032 0.000 1.181 18 A CA 2.003 54.052 52.037 0.020 0.000 0.620 18 A CB -0.495 18.513 19.000 0.014 0.000 0.819 18 A HN 0.550 nan 8.150 nan 0.000 0.442 19 E N 0.301 120.524 120.200 0.039 0.000 2.072 19 E HA -0.033 4.317 4.350 0.001 0.000 0.191 19 E C 1.995 178.643 176.600 0.078 0.000 0.985 19 E CA 1.511 57.943 56.400 0.053 0.000 0.801 19 E CB -0.481 29.251 29.700 0.054 0.000 0.750 19 E HN 0.449 nan 8.360 nan 0.000 0.452 20 A N 0.815 123.685 122.820 0.083 0.000 1.883 20 A HA -0.220 4.100 4.320 0.001 0.000 0.217 20 A C 2.249 179.915 177.584 0.136 0.000 1.186 20 A CA 1.875 53.998 52.037 0.143 0.000 0.624 20 A CB -0.528 18.529 19.000 0.095 0.000 0.822 20 A HN 0.235 nan 8.150 nan 0.000 0.444 21 R N -1.235 119.307 120.500 0.069 0.000 2.092 21 R HA -0.067 4.274 4.340 0.001 0.000 0.231 21 R C 2.502 178.811 176.300 0.015 0.000 1.119 21 R CA 1.331 57.453 56.100 0.036 0.000 0.970 21 R CB -0.294 30.020 30.300 0.022 0.000 0.864 21 R HN 0.581 nan 8.270 nan 0.000 0.440 22 R N 1.098 121.613 120.500 0.025 0.000 2.105 22 R HA -0.097 4.243 4.340 0.001 0.000 0.239 22 R C 1.466 177.765 176.300 -0.001 0.000 1.135 22 R CA 1.449 57.557 56.100 0.013 0.000 0.967 22 R CB 0.078 30.392 30.300 0.024 0.000 0.861 22 R HN 0.102 nan 8.270 nan 0.000 0.442 23 R N -0.898 119.611 120.500 0.015 0.000 2.356 23 R HA 0.110 4.451 4.340 0.001 0.000 0.234 23 R C 0.476 176.621 176.300 -0.258 0.000 0.929 23 R CA 0.539 56.622 56.100 -0.029 0.000 1.084 23 R CB 0.763 31.140 30.300 0.128 0.000 1.105 23 R HN 0.499 nan 8.270 nan 0.000 0.515 24 G N 1.256 109.937 108.800 -0.198 0.000 2.147 24 G HA2 -0.277 3.684 3.960 0.001 0.000 0.244 24 G HA3 -0.277 3.684 3.960 0.001 0.000 0.244 24 G C -0.417 174.272 174.900 -0.351 0.000 1.005 24 G CA 0.020 44.974 45.100 -0.243 0.000 0.713 24 G HN 0.483 nan 8.290 nan 0.000 0.515 25 H N -0.196 118.880 119.070 0.010 0.000 2.472 25 H HA 0.556 5.113 4.556 0.001 0.000 0.335 25 H C 0.306 175.637 175.328 0.005 0.000 1.136 25 H CA -0.348 55.705 56.048 0.009 0.000 1.264 25 H CB 1.227 30.995 29.762 0.010 0.000 1.486 25 H HN 0.294 nan 8.280 nan 0.000 0.517 26 E N 2.365 122.641 120.200 0.126 0.000 2.180 26 E HA 0.202 4.552 4.350 0.001 0.000 0.283 26 E C -0.990 175.648 176.600 0.064 0.000 1.061 26 E CA -0.464 55.977 56.400 0.068 0.000 0.861 26 E CB 0.573 30.302 29.700 0.049 0.000 1.056 26 E HN 0.264 nan 8.360 nan 0.000 0.407 27 V N 5.791 125.731 119.914 0.044 0.000 2.472 27 V HA 0.253 4.374 4.120 0.001 0.000 0.290 27 V C -0.315 175.788 176.094 0.015 0.000 1.037 27 V CA -0.780 61.538 62.300 0.029 0.000 0.908 27 V CB 1.405 33.244 31.823 0.026 0.000 0.985 27 V HN 0.576 nan 8.190 nan 0.000 0.454 28 L N 5.219 126.446 121.223 0.006 0.000 2.316 28 L HA 0.789 5.130 4.340 0.001 0.000 0.280 28 L C 0.254 177.118 176.870 -0.009 0.000 1.006 28 L CA -0.329 54.511 54.840 -0.000 0.000 0.836 28 L CB 1.012 43.071 42.059 -0.000 0.000 1.221 28 L HN 0.710 nan 8.230 nan 0.000 0.418 29 A N 5.479 128.292 122.820 -0.010 0.000 2.279 29 A HA 0.601 4.922 4.320 0.001 0.000 0.306 29 A C -0.510 177.061 177.584 -0.023 0.000 1.300 29 A CA -0.482 51.544 52.037 -0.019 0.000 0.925 29 A CB 0.243 19.233 19.000 -0.016 0.000 1.152 29 A HN 0.510 nan 8.150 nan 0.000 0.544 30 V N 4.628 124.523 119.914 -0.033 0.000 2.408 30 V HA 0.434 4.555 4.120 0.001 0.000 0.267 30 V C 0.401 176.467 176.094 -0.047 0.000 1.047 30 V CA 0.029 62.307 62.300 -0.037 0.000 0.937 30 V CB 0.427 32.223 31.823 -0.045 0.000 0.999 30 V HN 0.920 nan 8.190 nan 0.000 0.472 31 V N 3.419 123.311 119.914 -0.036 0.000 3.130 31 V HA 0.698 4.818 4.120 0.001 0.000 0.310 31 V C 0.367 176.444 176.094 -0.028 0.000 1.158 31 V CA -0.880 61.399 62.300 -0.036 0.000 1.029 31 V CB 2.241 34.048 31.823 -0.027 0.000 1.057 31 V HN 0.771 nan 8.190 nan 0.000 0.436 32 R N -0.142 120.342 120.500 -0.026 0.000 2.373 32 R HA 0.404 4.745 4.340 0.001 0.000 0.221 32 R C -0.154 176.139 176.300 -0.012 0.000 0.893 32 R CA 0.076 56.167 56.100 -0.016 0.000 1.049 32 R CB 0.439 30.732 30.300 -0.012 0.000 1.119 32 R HN 0.670 nan 8.270 nan 0.000 0.535 33 D N 1.469 121.859 120.400 -0.015 0.000 2.404 33 D HA 0.262 4.903 4.640 0.001 0.000 0.267 33 D C -1.981 174.311 176.300 -0.013 0.000 1.194 33 D CA -2.493 51.499 54.000 -0.013 0.000 0.910 33 D CB 1.888 42.678 40.800 -0.015 0.000 1.090 33 D HN -0.172 nan 8.370 nan 0.000 0.511 34 P HA -0.188 nan 4.420 nan 0.000 0.216 34 P C 1.522 178.816 177.300 -0.010 0.000 1.153 34 P CA 1.983 65.077 63.100 -0.009 0.000 0.858 34 P CB 0.302 31.998 31.700 -0.007 0.000 0.789 35 Q N 0.753 120.547 119.800 -0.009 0.000 2.050 35 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 35 Q C 2.201 178.194 176.000 -0.012 0.000 0.980 35 Q CA 2.258 58.055 55.803 -0.010 0.000 0.840 35 Q CB -1.620 27.113 28.738 -0.009 0.000 0.898 35 Q HN 0.258 nan 8.270 nan 0.000 0.424 36 K N -0.437 119.955 120.400 -0.014 0.000 2.103 36 K HA -0.059 4.261 4.320 0.001 0.000 0.207 36 K C 2.367 178.956 176.600 -0.018 0.000 1.048 36 K CA 1.124 57.400 56.287 -0.018 0.000 0.930 36 K CB -0.320 32.168 32.500 -0.020 0.000 0.716 36 K HN 0.517 nan 8.250 nan 0.000 0.444 37 A N 0.751 123.562 122.820 -0.016 0.000 1.898 37 A HA -0.065 4.256 4.320 0.001 0.000 0.216 37 A C 2.261 179.838 177.584 -0.013 0.000 1.181 37 A CA 1.678 53.706 52.037 -0.015 0.000 0.620 37 A CB -0.623 18.368 19.000 -0.014 0.000 0.819 37 A HN 0.408 nan 8.150 nan 0.000 0.442 38 A N -0.401 122.413 122.820 -0.011 0.000 1.902 38 A HA 0.018 4.339 4.320 0.001 0.000 0.217 38 A C 1.954 179.532 177.584 -0.010 0.000 1.181 38 A CA 2.245 54.277 52.037 -0.009 0.000 0.623 38 A CB -1.350 17.645 19.000 -0.008 0.000 0.818 38 A HN 0.656 nan 8.150 nan 0.000 0.443 39 D N -0.738 119.655 120.400 -0.012 0.000 2.162 39 D HA -0.034 4.607 4.640 0.001 0.000 0.203 39 D C 2.190 178.481 176.300 -0.014 0.000 0.967 39 D CA 1.195 55.188 54.000 -0.013 0.000 0.840 39 D CB -0.353 40.438 40.800 -0.014 0.000 0.972 39 D HN 0.581 nan 8.370 nan 0.000 0.482 40 R N -1.125 119.365 120.500 -0.016 0.000 2.237 40 R HA 0.357 4.697 4.340 0.001 0.000 0.195 40 R C 2.039 178.329 176.300 -0.015 0.000 0.956 40 R CA 0.206 56.295 56.100 -0.019 0.000 1.029 40 R CB 0.398 30.684 30.300 -0.024 0.000 0.972 40 R HN 0.356 nan 8.270 nan 0.000 0.493 41 L N -1.351 119.865 121.223 -0.013 0.000 2.577 41 L HA 0.370 4.710 4.340 0.001 0.000 0.225 41 L C 0.634 177.500 176.870 -0.007 0.000 1.053 41 L CA 0.155 54.989 54.840 -0.010 0.000 0.866 41 L CB 0.541 42.594 42.059 -0.010 0.000 1.132 41 L HN 0.261 nan 8.230 nan 0.000 0.486 42 G N -0.368 108.427 108.800 -0.007 0.000 2.617 42 G HA2 -0.001 3.959 3.960 0.001 0.000 0.686 42 G HA3 -0.001 3.959 3.960 0.001 0.000 0.686 42 G C 0.353 175.251 174.900 -0.005 0.000 1.214 42 G CA -0.347 44.750 45.100 -0.005 0.000 0.796 42 G HN 0.111 nan 8.290 nan 0.000 0.654 43 A N 0.156 122.974 122.820 -0.004 0.000 2.125 43 A HA 0.377 4.698 4.320 0.001 0.000 0.219 43 A C 2.486 180.069 177.584 -0.002 0.000 1.156 43 A CA 2.821 54.855 52.037 -0.004 0.000 0.671 43 A CB -0.681 18.317 19.000 -0.003 0.000 0.794 43 A HN 2.499 nan 8.150 nan 0.000 0.459 44 T N -1.488 113.065 114.554 -0.002 0.000 3.107 44 T HA 0.471 4.821 4.350 0.001 0.000 0.249 44 T C 0.461 175.162 174.700 0.001 0.000 1.096 44 T CA 0.332 62.432 62.100 -0.000 0.000 1.012 44 T CB -0.268 68.599 68.868 -0.001 0.000 0.977 44 T HN 0.042 nan 8.240 nan 0.000 0.527 45 V N 2.314 122.228 119.914 0.000 0.000 2.407 45 V HA 0.643 4.763 4.120 0.001 0.000 0.278 45 V C 0.773 176.867 176.094 0.000 0.000 1.037 45 V CA -1.680 60.621 62.300 0.001 0.000 0.900 45 V CB 0.678 32.501 31.823 -0.000 0.000 0.983 45 V HN 0.586 nan 8.190 nan 0.000 0.459 46 A N 4.179 127.001 122.820 0.003 0.000 2.462 46 A HA 0.555 4.876 4.320 0.001 0.000 0.243 46 A C 0.371 177.955 177.584 -0.001 0.000 1.076 46 A CA 0.169 52.207 52.037 0.002 0.000 0.773 46 A CB 0.299 19.302 19.000 0.005 0.000 1.010 46 A HN 0.746 nan 8.150 nan 0.000 0.493 47 T N 1.468 116.021 114.554 -0.002 0.000 2.861 47 T HA 0.512 4.863 4.350 0.001 0.000 0.287 47 T C -1.246 173.452 174.700 -0.003 0.000 1.003 47 T CA -0.229 61.868 62.100 -0.005 0.000 0.977 47 T CB 0.932 69.797 68.868 -0.006 0.000 0.996 47 T HN 0.670 nan 8.240 nan 0.000 0.448 48 L N 5.420 126.640 121.223 -0.006 0.000 2.342 48 L HA 0.648 4.988 4.340 0.001 0.000 0.276 48 L C -0.978 175.889 176.870 -0.006 0.000 0.997 48 L CA -0.484 54.355 54.840 -0.003 0.000 0.838 48 L CB 1.253 43.312 42.059 -0.000 0.000 1.224 48 L HN 0.406 nan 8.230 nan 0.000 0.416 49 V N 5.793 125.705 119.914 -0.004 0.000 2.322 49 V HA 0.467 4.588 4.120 0.001 0.000 0.258 49 V C 0.097 176.191 176.094 -0.001 0.000 1.074 49 V CA -0.296 62.002 62.300 -0.005 0.000 0.909 49 V CB 0.094 31.915 31.823 -0.004 0.000 1.090 49 V HN 0.785 nan 8.190 nan 0.000 0.486 50 K N 3.264 123.662 120.400 -0.003 0.000 2.557 50 K HA 0.374 4.695 4.320 0.001 0.000 0.261 50 K C -0.627 175.974 176.600 0.001 0.000 0.932 50 K CA -0.730 55.559 56.287 0.004 0.000 0.829 50 K CB 2.240 34.747 32.500 0.012 0.000 1.358 50 K HN 0.613 nan 8.250 nan 0.000 0.430 51 E N 4.013 124.219 120.200 0.010 0.000 2.465 51 E HA -0.023 4.328 4.350 0.001 0.000 0.260 51 E C -1.911 174.703 176.600 0.023 0.000 0.980 51 E CA -1.515 54.897 56.400 0.020 0.000 0.927 51 E CB 0.651 30.369 29.700 0.029 0.000 0.934 51 E HN 0.298 nan 8.360 nan 0.000 0.459 52 P HA -0.170 nan 4.420 nan 0.000 0.218 52 P C 0.808 178.172 177.300 0.105 0.000 1.148 52 P CA 0.796 63.907 63.100 0.017 0.000 0.822 52 P CB 0.239 31.818 31.700 -0.201 0.000 0.784 53 L N -1.698 119.562 121.223 0.063 0.000 2.610 53 L HA -0.003 4.338 4.340 0.001 0.000 0.232 53 L C 1.660 178.266 176.870 -0.439 0.000 1.149 53 L CA 1.155 55.854 54.840 -0.236 0.000 0.872 53 L CB -0.967 41.031 42.059 -0.101 0.000 0.992 53 L HN -0.117 nan 8.230 nan 0.000 0.447 54 V N -1.110 118.730 119.914 -0.125 0.000 3.477 54 V HA 0.156 4.277 4.120 0.001 0.000 0.297 54 V C 1.004 177.155 176.094 0.095 0.000 1.433 54 V CA -0.339 61.942 62.300 -0.033 0.000 1.052 54 V CB 0.363 32.180 31.823 -0.010 0.000 0.895 54 V HN 0.063 nan 8.190 nan 0.000 0.438 55 L N 1.984 123.314 121.223 0.178 0.000 2.525 55 L HA 0.135 4.475 4.340 0.001 0.000 0.278 55 L C 0.973 177.993 176.870 0.250 0.000 1.218 55 L CA 0.842 55.804 54.840 0.204 0.000 0.878 55 L CB 0.429 42.602 42.059 0.190 0.000 1.127 55 L HN 0.384 nan 8.230 nan 0.000 0.492 56 T N -1.912 112.717 114.554 0.125 0.000 2.938 56 T HA 0.260 4.610 4.350 0.001 0.000 0.285 56 T C 0.773 175.501 174.700 0.045 0.000 1.028 56 T CA -0.902 61.252 62.100 0.090 0.000 1.005 56 T CB 1.641 70.549 68.868 0.067 0.000 1.157 56 T HN 0.601 nan 8.240 nan 0.000 0.550 57 E N 0.204 120.421 120.200 0.029 0.000 2.085 57 E HA -0.145 4.206 4.350 0.001 0.000 0.194 57 E C 2.384 178.996 176.600 0.020 0.000 0.994 57 E CA 1.238 57.648 56.400 0.016 0.000 0.801 57 E CB -0.391 29.319 29.700 0.015 0.000 0.743 57 E HN 0.772 nan 8.360 nan 0.000 0.453 58 A N 1.697 124.532 122.820 0.024 0.000 1.933 58 A HA -0.228 4.093 4.320 0.001 0.000 0.218 58 A C 1.703 179.299 177.584 0.021 0.000 1.175 58 A CA 1.715 53.765 52.037 0.021 0.000 0.628 58 A CB -0.394 18.619 19.000 0.022 0.000 0.814 58 A HN 0.133 nan 8.150 nan 0.000 0.444 59 D N -0.202 120.213 120.400 0.026 0.000 2.190 59 D HA -0.115 4.526 4.640 0.001 0.000 0.200 59 D C 1.527 177.837 176.300 0.018 0.000 0.992 59 D CA 1.049 55.063 54.000 0.024 0.000 0.854 59 D CB -0.136 40.684 40.800 0.034 0.000 0.936 59 D HN 0.456 nan 8.370 nan 0.000 0.462 60 L N 0.045 121.278 121.223 0.017 0.000 2.640 60 L HA 0.056 4.397 4.340 0.001 0.000 0.230 60 L C 1.434 178.311 176.870 0.011 0.000 1.123 60 L CA 0.001 54.848 54.840 0.012 0.000 0.900 60 L CB 0.426 42.491 42.059 0.010 0.000 1.146 60 L HN -0.208 nan 8.230 nan 0.000 0.484 61 D N 0.129 120.537 120.400 0.013 0.000 2.269 61 D HA -0.116 4.524 4.640 0.001 0.000 0.208 61 D C 2.122 178.429 176.300 0.011 0.000 0.963 61 D CA 1.148 55.156 54.000 0.012 0.000 0.864 61 D CB 0.408 41.216 40.800 0.013 0.000 0.936 61 D HN 0.245 nan 8.370 nan 0.000 0.505 62 S N -0.516 115.190 115.700 0.011 0.000 2.562 62 S HA 0.013 4.484 4.470 0.001 0.000 0.221 62 S C 0.928 175.535 174.600 0.011 0.000 0.975 62 S CA -0.060 58.147 58.200 0.011 0.000 0.918 62 S CB -0.397 62.810 63.200 0.012 0.000 0.772 62 S HN 0.068 nan 8.310 nan 0.000 0.531 63 V N -0.475 119.444 119.914 0.008 0.000 2.539 63 V HA 0.506 4.627 4.120 0.001 0.000 0.292 63 V C 0.234 176.330 176.094 0.003 0.000 1.045 63 V CA -0.622 61.681 62.300 0.005 0.000 0.945 63 V CB 1.422 33.244 31.823 -0.001 0.000 0.993 63 V HN 0.103 nan 8.190 nan 0.000 0.464 64 D N 2.927 123.326 120.400 -0.001 0.000 2.327 64 D HA 0.357 4.997 4.640 0.001 0.000 0.205 64 D C 0.675 176.965 176.300 -0.017 0.000 0.989 64 D CA 1.456 55.453 54.000 -0.005 0.000 0.873 64 D CB 1.181 41.980 40.800 -0.002 0.000 0.955 64 D HN 0.916 nan 8.370 nan 0.000 0.515 65 A N 0.310 123.112 122.820 -0.029 0.000 2.572 65 A HA 0.586 4.907 4.320 0.001 0.000 0.295 65 A C -1.250 176.304 177.584 -0.050 0.000 1.072 65 A CA -0.535 51.477 52.037 -0.042 0.000 0.691 65 A CB 1.997 20.956 19.000 -0.068 0.000 1.291 65 A HN -0.096 nan 8.150 nan 0.000 0.404 66 V N 0.799 120.673 119.914 -0.067 0.000 2.709 66 V HA 0.601 4.721 4.120 0.001 0.000 0.308 66 V C -0.724 175.279 176.094 -0.152 0.000 1.062 66 V CA -0.584 61.659 62.300 -0.095 0.000 0.901 66 V CB 1.825 33.593 31.823 -0.091 0.000 1.003 66 V HN 0.751 nan 8.190 nan 0.000 0.425 67 V N 2.699 122.527 119.914 -0.143 0.000 2.448 67 V HA 0.411 4.531 4.120 0.001 0.000 0.295 67 V C -0.512 175.475 176.094 -0.179 0.000 1.025 67 V CA -0.505 61.696 62.300 -0.165 0.000 0.859 67 V CB 1.905 33.673 31.823 -0.091 0.000 0.988 67 V HN 0.922 nan 8.190 nan 0.000 0.431 68 D N 4.474 124.718 120.400 -0.260 0.000 2.441 68 D HA 0.441 5.082 4.640 0.001 0.000 0.221 68 D C 0.470 176.761 176.300 -0.015 0.000 1.156 68 D CA -0.209 53.698 54.000 -0.155 0.000 0.896 68 D CB 1.492 42.184 40.800 -0.181 0.000 1.028 68 D HN 0.638 nan 8.370 nan 0.000 0.509 69 A N 4.872 127.683 122.820 -0.014 0.000 2.630 69 A HA 0.266 4.587 4.320 0.001 0.000 0.290 69 A C 0.585 178.192 177.584 0.038 0.000 1.267 69 A CA -0.406 51.658 52.037 0.045 0.000 0.950 69 A CB -0.235 18.783 19.000 0.031 0.000 1.144 69 A HN 0.545 nan 8.150 nan 0.000 0.527 70 L N 0.002 121.227 121.223 0.004 0.000 2.452 70 L HA 0.450 4.790 4.340 0.001 0.000 0.267 70 L C 0.796 177.735 176.870 0.114 0.000 1.188 70 L CA 0.034 54.848 54.840 -0.044 0.000 0.821 70 L CB 1.356 43.223 42.059 -0.321 0.000 1.102 70 L HN 0.287 nan 8.230 nan 0.000 0.470 71 S N 0.571 116.320 115.700 0.081 0.000 2.720 71 S HA 0.799 5.270 4.470 0.001 0.000 0.287 71 S C -1.344 173.237 174.600 -0.031 0.000 1.168 71 S CA -0.539 57.720 58.200 0.099 0.000 0.832 71 S CB 1.997 65.309 63.200 0.187 0.000 1.166 71 S HN 0.217 nan 8.310 nan 0.000 0.493 72 V N 2.930 122.812 119.914 -0.053 0.000 2.686 72 V HA 0.485 4.606 4.120 0.001 0.000 0.306 72 V C -2.486 173.686 176.094 0.130 0.000 1.065 72 V CA -1.638 60.637 62.300 -0.042 0.000 0.894 72 V CB 1.492 33.201 31.823 -0.190 0.000 1.004 72 V HN 0.782 nan 8.190 nan 0.000 0.424 73 P HA 0.112 nan 4.420 nan 0.000 0.269 73 P C -0.644 176.833 177.300 0.294 0.000 1.209 73 P CA -0.333 62.843 63.100 0.127 0.000 0.776 73 P CB 0.331 32.069 31.700 0.063 0.000 0.876 74 W N 1.267 122.623 121.300 0.093 0.000 2.170 74 W HA 0.333 4.994 4.660 0.001 0.000 0.342 74 W C 1.581 178.143 176.519 0.071 0.000 1.294 74 W CA 0.849 58.261 57.345 0.111 0.000 1.246 74 W CB -1.113 28.434 29.460 0.144 0.000 1.156 74 W HN 0.803 nan 8.180 nan 0.000 0.572 75 G N 0.589 109.545 108.800 0.261 0.000 2.168 75 G HA2 -0.370 3.591 3.960 0.001 0.000 0.257 75 G HA3 -0.370 3.591 3.960 0.001 0.000 0.257 75 G C 1.110 176.073 174.900 0.106 0.000 0.997 75 G CA 0.924 46.112 45.100 0.147 0.000 0.708 75 G HN 0.718 nan 8.290 nan 0.000 0.520 76 S N -1.307 114.454 115.700 0.102 0.000 2.458 76 S HA 0.389 4.860 4.470 0.001 0.000 0.223 76 S C 2.366 176.987 174.600 0.035 0.000 1.019 76 S CA 1.448 59.680 58.200 0.054 0.000 0.937 76 S CB 0.132 63.348 63.200 0.027 0.000 0.788 76 S HN 2.318 nan 8.310 nan 0.000 0.511 77 G N 1.643 110.469 108.800 0.043 0.000 2.176 77 G HA2 -0.265 3.696 3.960 0.001 0.000 0.253 77 G HA3 -0.265 3.696 3.960 0.001 0.000 0.253 77 G C 0.618 175.515 174.900 -0.005 0.000 0.979 77 G CA 0.220 45.355 45.100 0.058 0.000 0.641 77 G HN 0.542 nan 8.290 nan 0.000 0.530 78 R N 0.417 120.812 120.500 -0.176 0.000 2.609 78 R HA 0.338 4.679 4.340 0.001 0.000 0.326 78 R C 2.258 178.120 176.300 -0.731 0.000 1.090 78 R CA 0.351 56.057 56.100 -0.657 0.000 1.072 78 R CB 0.132 30.123 30.300 -0.515 0.000 1.330 78 R HN 0.281 nan 8.270 nan 0.000 0.572 79 G N 0.816 109.427 108.800 -0.315 0.000 2.479 79 G HA2 -0.324 3.636 3.960 0.001 0.000 0.220 79 G HA3 -0.324 3.636 3.960 0.001 0.000 0.220 79 G C 1.238 175.900 174.900 -0.397 0.000 1.115 79 G CA 0.675 45.727 45.100 -0.081 0.000 0.757 79 G HN 0.538 nan 8.290 nan 0.000 0.560 80 Y N 0.108 119.942 120.300 -0.778 0.000 2.315 80 Y HA 0.073 4.623 4.550 0.001 0.000 0.288 80 Y C 2.239 177.776 175.900 -0.605 0.000 1.154 80 Y CA 0.365 57.737 58.100 -1.212 0.000 1.229 80 Y CB -0.667 37.247 38.460 -0.910 0.000 0.980 80 Y HN 0.129 nan 8.280 nan 0.000 0.540 81 L N -0.037 120.726 121.223 -0.767 0.000 2.127 81 L HA -0.224 4.117 4.340 0.001 0.000 0.211 81 L C 2.379 178.887 176.870 -0.603 0.000 1.089 81 L CA 1.760 56.092 54.840 -0.847 0.000 0.757 81 L CB -0.781 40.619 42.059 -1.098 0.000 0.899 81 L HN 0.351 nan 8.230 nan 0.000 0.434 82 H N -0.885 118.073 119.070 -0.187 0.000 2.319 82 H HA -0.259 4.298 4.556 0.001 0.000 0.297 82 H C 2.023 177.404 175.328 0.087 0.000 1.097 82 H CA 1.938 58.040 56.048 0.089 0.000 1.285 82 H CB 0.006 29.855 29.762 0.145 0.000 1.368 82 H HN 0.128 nan 8.280 nan 0.000 0.495 83 L N 0.665 121.975 121.223 0.145 0.000 2.005 83 L HA -0.140 4.201 4.340 0.001 0.000 0.207 83 L C 1.493 178.316 176.870 -0.077 0.000 1.072 83 L CA 1.788 56.662 54.840 0.056 0.000 0.744 83 L CB -0.481 41.663 42.059 0.142 0.000 0.895 83 L HN 0.170 nan 8.230 nan 0.000 0.433 84 D N -0.735 119.588 120.400 -0.127 0.000 2.123 84 D HA -0.203 4.437 4.640 0.001 0.000 0.196 84 D C 2.135 178.451 176.300 0.027 0.000 0.992 84 D CA 1.453 55.376 54.000 -0.128 0.000 0.833 84 D CB -0.271 40.420 40.800 -0.181 0.000 0.954 84 D HN 0.292 nan 8.370 nan 0.000 0.455 85 F N 1.409 121.396 119.950 0.060 0.000 2.126 85 F HA -0.098 4.429 4.527 0.001 0.000 0.299 85 F C 2.521 178.437 175.800 0.194 0.000 1.096 85 F CA 0.752 58.827 58.000 0.125 0.000 1.255 85 F CB -1.146 37.922 39.000 0.113 0.000 0.997 85 F HN -0.073 nan 8.300 nan 0.000 0.479 86 A N 0.089 123.131 122.820 0.370 0.000 1.873 86 A HA -0.187 4.133 4.320 0.001 0.000 0.215 86 A C 2.331 180.014 177.584 0.165 0.000 1.186 86 A CA 2.449 54.689 52.037 0.338 0.000 0.616 86 A CB -1.480 17.597 19.000 0.127 0.000 0.823 86 A HN 0.439 nan 8.150 nan 0.000 0.442 87 T N -2.811 111.639 114.554 -0.174 0.000 2.788 87 T HA -0.259 4.092 4.350 0.001 0.000 0.268 87 T C 1.850 176.585 174.700 0.059 0.000 1.044 87 T CA 1.947 63.841 62.100 -0.343 0.000 1.139 87 T CB -0.610 67.887 68.868 -0.618 0.000 0.867 87 T HN 0.609 nan 8.240 nan 0.000 0.454 88 H N 1.042 120.143 119.070 0.052 0.000 2.326 88 H HA 0.111 4.668 4.556 0.001 0.000 0.301 88 H C 2.059 177.479 175.328 0.154 0.000 1.081 88 H CA 1.532 57.641 56.048 0.102 0.000 1.334 88 H CB -0.717 29.118 29.762 0.122 0.000 1.385 88 H HN 0.275 nan 8.280 nan 0.000 0.504 89 L N 0.047 121.359 121.223 0.149 0.000 2.012 89 L HA -0.148 4.192 4.340 0.001 0.000 0.210 89 L C 2.415 179.379 176.870 0.157 0.000 1.073 89 L CA 1.519 56.442 54.840 0.139 0.000 0.748 89 L CB -1.045 41.193 42.059 0.298 0.000 0.891 89 L HN 0.250 nan 8.230 nan 0.000 0.431 90 V N -0.052 120.026 119.914 0.273 0.000 2.380 90 V HA -0.317 3.803 4.120 0.001 0.000 0.251 90 V C 2.795 178.972 176.094 0.137 0.000 1.063 90 V CA 1.889 64.336 62.300 0.246 0.000 1.055 90 V CB -1.118 30.889 31.823 0.307 0.000 0.657 90 V HN 0.792 nan 8.190 nan 0.000 0.455 91 S N -0.266 115.483 115.700 0.082 0.000 2.447 91 S HA -0.051 4.420 4.470 0.001 0.000 0.233 91 S C 1.702 176.290 174.600 -0.020 0.000 1.006 91 S CA 1.240 59.457 58.200 0.030 0.000 0.957 91 S CB -0.477 62.729 63.200 0.010 0.000 0.773 91 S HN 0.589 nan 8.310 nan 0.000 0.507 92 L N 0.102 121.289 121.223 -0.060 0.000 2.567 92 L HA 0.340 4.680 4.340 0.001 0.000 0.225 92 L C 1.404 178.280 176.870 0.009 0.000 1.119 92 L CA 0.298 55.108 54.840 -0.050 0.000 0.871 92 L CB -0.222 41.780 42.059 -0.095 0.000 1.036 92 L HN 0.308 nan 8.230 nan 0.000 0.459 93 L N -0.551 120.699 121.223 0.045 0.000 2.700 93 L HA 0.188 4.529 4.340 0.001 0.000 0.234 93 L C 0.465 177.373 176.870 0.062 0.000 1.156 93 L CA -0.355 54.525 54.840 0.066 0.000 0.946 93 L CB -0.126 42.001 42.059 0.112 0.000 1.216 93 L HN 0.119 nan 8.230 nan 0.000 0.493 94 R N 1.893 122.423 120.500 0.050 0.000 2.489 94 R HA 0.031 4.372 4.340 0.001 0.000 0.287 94 R C 0.221 176.541 176.300 0.033 0.000 1.053 94 R CA -0.006 56.120 56.100 0.044 0.000 1.036 94 R CB -0.104 30.218 30.300 0.037 0.000 0.966 94 R HN 0.224 nan 8.270 nan 0.000 0.432 95 N N 0.059 118.778 118.700 0.031 0.000 2.727 95 N HA -0.203 4.538 4.740 0.001 0.000 0.249 95 N C -0.686 174.837 175.510 0.022 0.000 1.048 95 N CA 1.310 54.373 53.050 0.023 0.000 0.714 95 N CB -0.651 37.847 38.487 0.018 0.000 0.959 95 N HN 0.624 nan 8.380 nan 0.000 0.544 96 S N -0.991 114.726 115.700 0.027 0.000 2.570 96 S HA 0.450 4.921 4.470 0.001 0.000 0.286 96 S C 0.268 174.882 174.600 0.024 0.000 1.099 96 S CA -0.677 57.537 58.200 0.024 0.000 0.913 96 S CB 1.484 64.701 63.200 0.028 0.000 1.085 96 S HN 0.021 nan 8.310 nan 0.000 0.480 97 D N 1.647 122.056 120.400 0.016 0.000 2.355 97 D HA 0.111 4.752 4.640 0.001 0.000 0.218 97 D C 0.233 176.541 176.300 0.013 0.000 1.004 97 D CA 0.561 54.567 54.000 0.010 0.000 0.880 97 D CB -0.199 40.603 40.800 0.003 0.000 0.911 97 D HN 0.550 nan 8.370 nan 0.000 0.528 98 T N 1.756 116.322 114.554 0.021 0.000 2.866 98 T HA 0.014 4.364 4.350 0.001 0.000 0.293 98 T C 0.826 175.545 174.700 0.032 0.000 1.005 98 T CA 0.078 62.190 62.100 0.021 0.000 1.162 98 T CB 0.470 69.353 68.868 0.024 0.000 0.968 98 T HN 0.012 nan 8.240 nan 0.000 0.530 99 L N 2.674 123.906 121.223 0.015 0.000 2.380 99 L HA 0.511 4.852 4.340 0.001 0.000 0.273 99 L C 0.569 177.454 176.870 0.025 0.000 1.138 99 L CA -0.610 54.243 54.840 0.022 0.000 0.832 99 L CB 0.510 42.567 42.059 -0.004 0.000 1.124 99 L HN 0.689 nan 8.230 nan 0.000 0.454 100 A N 4.142 127.011 122.820 0.080 0.000 2.332 100 A HA 0.651 4.971 4.320 0.001 0.000 0.300 100 A C -0.724 176.867 177.584 0.012 0.000 1.153 100 A CA -0.462 51.577 52.037 0.004 0.000 0.764 100 A CB 1.301 20.373 19.000 0.120 0.000 1.174 100 A HN 0.394 nan 8.150 nan 0.000 0.467 101 V N 2.999 122.829 119.914 -0.139 0.000 2.407 101 V HA 0.443 4.563 4.120 0.001 0.000 0.278 101 V C -0.818 175.143 176.094 -0.222 0.000 1.037 101 V CA -0.068 62.208 62.300 -0.041 0.000 0.900 101 V CB 0.574 32.388 31.823 -0.015 0.000 0.983 101 V HN 0.692 nan 8.190 nan 0.000 0.459 102 F N 4.592 124.634 119.950 0.153 0.000 2.444 102 F HA 0.563 5.091 4.527 0.001 0.000 0.342 102 F C 0.374 176.242 175.800 0.113 0.000 1.121 102 F CA -0.618 57.465 58.000 0.139 0.000 0.997 102 F CB 1.351 40.443 39.000 0.154 0.000 1.130 102 F HN 0.269 nan 8.300 nan 0.000 0.454 103 I N 5.151 125.857 120.570 0.228 0.000 2.396 103 I HA 0.196 4.367 4.170 0.001 0.000 0.289 103 I C 0.006 176.230 176.117 0.179 0.000 1.056 103 I CA 0.038 61.433 61.300 0.158 0.000 1.365 103 I CB 0.474 38.559 38.000 0.141 0.000 1.407 103 I HN 0.522 nan 8.210 nan 0.000 0.509 104 L N 5.091 126.375 121.223 0.102 0.000 2.585 104 L HA 0.739 5.079 4.340 0.001 0.000 0.260 104 L C 0.783 177.655 176.870 0.003 0.000 1.085 104 L CA -0.746 54.134 54.840 0.066 0.000 0.913 104 L CB 0.814 42.893 42.059 0.033 0.000 1.638 104 L HN 0.585 nan 8.230 nan 0.000 0.531 105 G N -1.304 107.478 108.800 -0.031 0.000 2.509 105 G HA2 0.339 4.299 3.960 0.001 0.000 0.328 105 G HA3 0.339 4.299 3.960 0.001 0.000 0.328 105 G C 0.231 175.091 174.900 -0.066 0.000 1.194 105 G CA -0.222 44.858 45.100 -0.033 0.000 0.967 105 G HN 0.456 nan 8.290 nan 0.000 0.488 106 S N -0.544 115.127 115.700 -0.047 0.000 2.461 106 S HA 0.024 4.495 4.470 0.001 0.000 0.228 106 S C 2.461 177.023 174.600 -0.062 0.000 1.005 106 S CA 1.211 59.374 58.200 -0.063 0.000 0.942 106 S CB -0.241 62.933 63.200 -0.043 0.000 0.776 106 S HN 0.788 nan 8.310 nan 0.000 0.514 107 A N 0.982 123.777 122.820 -0.042 0.000 2.168 107 A HA 0.027 4.348 4.320 0.001 0.000 0.215 107 A C 2.038 179.521 177.584 -0.168 0.000 1.152 107 A CA 1.381 53.378 52.037 -0.067 0.000 0.716 107 A CB -0.478 18.521 19.000 -0.002 0.000 0.794 107 A HN 0.607 nan 8.150 nan 0.000 0.465 108 S N -0.895 114.739 115.700 -0.111 0.000 2.575 108 S HA 0.340 4.810 4.470 0.001 0.000 0.215 108 S C 0.443 174.944 174.600 -0.165 0.000 0.966 108 S CA -0.389 57.764 58.200 -0.078 0.000 0.911 108 S CB -0.491 62.654 63.200 -0.092 0.000 0.780 108 S HN 0.352 nan 8.310 nan 0.000 0.514 109 L N 1.776 122.904 121.223 -0.159 0.000 2.399 109 L HA 0.647 4.988 4.340 0.001 0.000 0.266 109 L C 0.952 177.745 176.870 -0.128 0.000 1.114 109 L CA -0.676 54.083 54.840 -0.135 0.000 0.804 109 L CB 0.692 42.683 42.059 -0.113 0.000 1.146 109 L HN 0.238 nan 8.230 nan 0.000 0.451 113 G N 0.608 109.400 108.800 -0.013 0.000 2.176 113 G HA2 0.098 4.058 3.960 0.001 0.000 0.253 113 G HA3 0.098 4.058 3.960 0.001 0.000 0.253 113 G C 0.332 175.233 174.900 0.002 0.000 0.979 113 G CA 0.453 45.553 45.100 -0.001 0.000 0.641 113 G HN 0.957 nan 8.290 nan 0.000 0.530 114 A N 0.106 122.910 122.820 -0.026 0.000 2.269 114 A HA 0.722 5.042 4.320 0.001 0.000 0.327 114 A C 0.657 178.231 177.584 -0.016 0.000 1.112 114 A CA 0.542 52.554 52.037 -0.041 0.000 0.865 114 A CB 0.856 19.738 19.000 -0.196 0.000 1.227 114 A HN 0.740 nan 8.150 nan 0.000 0.498 115 D N -0.978 119.463 120.400 0.069 0.000 2.571 115 D HA 0.138 4.778 4.640 0.001 0.000 0.239 115 D C -0.082 176.320 176.300 0.170 0.000 1.267 115 D CA 0.115 54.179 54.000 0.108 0.000 0.823 115 D CB -0.197 40.677 40.800 0.123 0.000 1.056 115 D HN 0.633 nan 8.370 nan 0.000 0.494 116 H N -2.399 116.682 119.070 0.019 0.000 3.064 116 H HA 0.512 5.069 4.556 0.001 0.000 0.352 116 H C -3.209 172.115 175.328 -0.006 0.000 1.260 116 H CA -1.600 54.462 56.048 0.024 0.000 1.160 116 H CB 0.256 30.029 29.762 0.017 0.000 1.879 116 H HN -0.300 nan 8.280 nan 0.000 0.544 120 L N 1.624 122.563 121.223 -0.473 0.000 2.275 120 L HA -0.090 4.251 4.340 0.001 0.000 0.215 120 L C 1.008 177.846 176.870 -0.053 0.000 1.119 120 L CA 1.238 55.963 54.840 -0.191 0.000 0.790 120 L CB -0.432 41.609 42.059 -0.030 0.000 0.919 120 L HN 0.296 nan 8.230 nan 0.000 0.443 121 D N -1.091 119.295 120.400 -0.022 0.000 2.369 121 D HA 0.068 4.708 4.640 0.001 0.000 0.211 121 D C 0.510 176.961 176.300 0.251 0.000 1.077 121 D CA 0.013 54.086 54.000 0.121 0.000 0.842 121 D CB 0.314 41.215 40.800 0.168 0.000 0.947 121 D HN -0.026 nan 8.370 nan 0.000 0.509 122 F N 2.196 122.174 119.950 0.046 0.000 2.602 122 F HA 0.151 4.679 4.527 0.001 0.000 0.367 122 F C -1.233 174.571 175.800 0.007 0.000 1.126 122 F CA -2.449 55.587 58.000 0.060 0.000 1.321 122 F CB -0.690 38.392 39.000 0.137 0.000 1.094 122 F HN -0.172 nan 8.300 nan 0.000 0.594 123 P HA 0.028 nan 4.420 nan 0.000 0.270 123 P C 0.940 178.219 177.300 -0.035 0.000 1.223 123 P CA -0.230 62.891 63.100 0.035 0.000 0.785 123 P CB 0.549 32.245 31.700 -0.007 0.000 0.923 124 E N 0.703 120.867 120.200 -0.060 0.000 2.153 124 E HA -0.190 4.161 4.350 0.001 0.000 0.194 124 E C 1.564 178.052 176.600 -0.187 0.000 0.988 124 E CA 1.572 57.902 56.400 -0.116 0.000 0.811 124 E CB -0.093 29.559 29.700 -0.079 0.000 0.746 124 E HN 0.528 nan 8.360 nan 0.000 0.466 125 S N 0.112 115.721 115.700 -0.151 0.000 2.442 125 S HA -0.096 4.375 4.470 0.001 0.000 0.236 125 S C 2.079 176.514 174.600 -0.275 0.000 1.007 125 S CA 0.861 58.957 58.200 -0.173 0.000 0.965 125 S CB -0.149 62.983 63.200 -0.113 0.000 0.773 125 S HN 0.350 nan 8.310 nan 0.000 0.504 126 A N 1.826 124.445 122.820 -0.335 0.000 1.972 126 A HA 0.309 4.630 4.320 0.001 0.000 0.219 126 A C 2.440 179.501 177.584 -0.871 0.000 1.169 126 A CA 1.462 53.195 52.037 -0.506 0.000 0.635 126 A CB -1.303 17.498 19.000 -0.332 0.000 0.810 126 A HN 0.927 nan 8.150 nan 0.000 0.446 127 A N -0.641 121.616 122.820 -0.938 0.000 2.172 127 A HA 0.058 4.378 4.320 0.001 0.000 0.216 127 A C 2.108 179.419 177.584 -0.455 0.000 1.154 127 A CA 1.546 53.011 52.037 -0.954 0.000 0.701 127 A CB -0.478 18.126 19.000 -0.659 0.000 0.789 127 A HN 0.417 nan 8.150 nan 0.000 0.465 128 S N 0.110 115.574 115.700 -0.394 0.000 2.558 128 S HA 0.042 4.512 4.470 0.001 0.000 0.217 128 S C 0.619 175.044 174.600 -0.293 0.000 0.975 128 S CA 0.019 58.063 58.200 -0.261 0.000 0.912 128 S CB -0.001 63.086 63.200 -0.189 0.000 0.776 128 S HN 0.611 nan 8.310 nan 0.000 0.526 129 Q N 1.197 120.705 119.800 -0.486 0.000 2.299 129 Q HA 0.231 4.572 4.340 0.001 0.000 0.246 129 Q C -2.031 173.602 176.000 -0.613 0.000 0.935 129 Q CA -2.079 53.365 55.803 -0.599 0.000 0.887 129 Q CB 0.104 28.216 28.738 -1.044 0.000 1.223 129 Q HN 0.037 nan 8.270 nan 0.000 0.439 130 P HA -0.124 nan 4.420 nan 0.000 0.222 130 P C 0.896 177.951 177.300 -0.408 0.000 1.147 130 P CA 1.215 64.193 63.100 -0.204 0.000 0.790 130 P CB -0.031 31.712 31.700 0.072 0.000 0.780 131 W N -2.614 118.230 121.300 -0.761 0.000 2.863 131 W HA 0.104 4.764 4.660 0.001 0.000 0.258 131 W C 1.533 177.773 176.519 -0.466 0.000 1.298 131 W CA -0.192 56.397 57.345 -1.260 0.000 1.451 131 W CB -1.449 26.966 29.460 -1.743 0.000 1.107 131 W HN -0.035 nan 8.180 nan 0.000 0.641 132 Y N 3.012 122.876 120.300 -0.725 0.000 2.163 132 Y HA -0.247 4.303 4.550 0.001 0.000 0.288 132 Y C 2.488 178.314 175.900 -0.122 0.000 1.136 132 Y CA 2.515 60.313 58.100 -0.503 0.000 1.147 132 Y CB -0.866 37.147 38.460 -0.745 0.000 0.987 132 Y HN -0.075 nan 8.280 nan 0.000 0.509 133 D N -0.647 119.717 120.400 -0.059 0.000 2.126 133 D HA -0.210 4.430 4.640 0.001 0.000 0.190 133 D C 2.412 178.783 176.300 0.119 0.000 1.001 133 D CA 2.204 56.239 54.000 0.059 0.000 0.841 133 D CB -0.931 39.951 40.800 0.136 0.000 0.949 133 D HN 0.454 nan 8.370 nan 0.000 0.446 134 G N -0.145 108.741 108.800 0.143 0.000 2.418 134 G HA2 -0.152 3.808 3.960 0.001 0.000 0.217 134 G HA3 -0.152 3.808 3.960 0.001 0.000 0.217 134 G C 1.755 176.681 174.900 0.042 0.000 1.158 134 G CA 1.410 46.656 45.100 0.242 0.000 0.771 134 G HN 0.488 nan 8.290 nan 0.000 0.545 135 A N 0.511 123.331 122.820 0.000 0.000 1.902 135 A HA 0.020 4.341 4.320 0.001 0.000 0.217 135 A C 2.366 179.823 177.584 -0.211 0.000 1.181 135 A CA 1.762 53.775 52.037 -0.041 0.000 0.623 135 A CB -0.511 18.590 19.000 0.168 0.000 0.818 135 A HN 0.465 nan 8.150 nan 0.000 0.443 136 L N -1.440 119.502 121.223 -0.467 0.000 1.989 136 L HA -0.170 4.171 4.340 0.001 0.000 0.211 136 L C 2.297 178.859 176.870 -0.513 0.000 1.071 136 L CA 2.083 56.537 54.840 -0.644 0.000 0.749 136 L CB -0.879 40.685 42.059 -0.825 0.000 0.890 136 L HN 0.482 nan 8.230 nan 0.000 0.431 137 Y N -0.674 119.521 120.300 -0.174 0.000 2.373 137 Y HA -0.149 4.401 4.550 0.001 0.000 0.293 137 Y C 2.641 178.563 175.900 0.037 0.000 1.129 137 Y CA 1.183 59.304 58.100 0.036 0.000 1.226 137 Y CB -0.055 38.501 38.460 0.161 0.000 1.000 137 Y HN 0.363 nan 8.280 nan 0.000 0.549 138 Q N -1.300 118.529 119.800 0.048 0.000 2.172 138 Q HA -0.213 4.127 4.340 0.001 0.000 0.200 138 Q C 1.803 177.848 176.000 0.075 0.000 0.964 138 Q CA 1.243 57.043 55.803 -0.004 0.000 0.855 138 Q CB -0.336 28.296 28.738 -0.176 0.000 0.918 138 Q HN 0.612 nan 8.270 nan 0.000 0.444 139 Y N 0.526 120.766 120.300 -0.100 0.000 2.145 139 Y HA -0.303 4.248 4.550 0.001 0.000 0.286 139 Y C 1.740 177.703 175.900 0.105 0.000 1.145 139 Y CA 1.495 59.563 58.100 -0.052 0.000 1.148 139 Y CB -0.474 37.841 38.460 -0.242 0.000 0.981 139 Y HN 0.053 nan 8.280 nan 0.000 0.507 140 Y N 0.967 121.203 120.300 -0.106 0.000 2.165 140 Y HA -0.216 4.334 4.550 0.001 0.000 0.286 140 Y C 2.702 178.559 175.900 -0.071 0.000 1.155 140 Y CA 1.404 59.410 58.100 -0.156 0.000 1.164 140 Y CB -1.226 37.214 38.460 -0.033 0.000 0.978 140 Y HN 0.367 nan 8.280 nan 0.000 0.513 141 E N -0.585 119.722 120.200 0.179 0.000 2.085 141 E HA -0.306 4.044 4.350 0.001 0.000 0.194 141 E C 2.189 178.804 176.600 0.026 0.000 0.994 141 E CA 1.463 57.932 56.400 0.114 0.000 0.801 141 E CB -0.556 29.225 29.700 0.135 0.000 0.743 141 E HN 0.630 nan 8.360 nan 0.000 0.453 142 Y N 0.985 121.213 120.300 -0.121 0.000 2.181 142 Y HA -0.225 4.325 4.550 0.001 0.000 0.288 142 Y C 2.274 178.020 175.900 -0.257 0.000 1.146 142 Y CA 1.920 59.904 58.100 -0.192 0.000 1.164 142 Y CB 0.047 38.438 38.460 -0.116 0.000 0.982 142 Y HN 0.091 nan 8.280 nan 0.000 0.515 143 Q N -0.656 118.882 119.800 -0.437 0.000 2.123 143 Q HA -0.167 4.173 4.340 0.001 0.000 0.199 143 Q C 2.098 177.882 176.000 -0.361 0.000 0.966 143 Q CA 1.578 57.074 55.803 -0.513 0.000 0.845 143 Q CB -0.365 28.137 28.738 -0.393 0.000 0.907 143 Q HN 0.620 nan 8.270 nan 0.000 0.439 144 F N 1.500 121.240 119.950 -0.350 0.000 2.134 144 F HA -0.199 4.329 4.527 0.001 0.000 0.299 144 F C 1.740 177.265 175.800 -0.458 0.000 1.097 144 F CA 1.211 59.018 58.000 -0.321 0.000 1.264 144 F CB -0.220 38.635 39.000 -0.242 0.000 1.001 144 F HN -0.050 nan 8.300 nan 0.000 0.479 145 L N 0.032 120.759 121.223 -0.826 0.000 2.081 145 L HA -0.216 4.125 4.340 0.001 0.000 0.212 145 L C 1.611 177.727 176.870 -1.257 0.000 1.080 145 L CA 1.022 55.008 54.840 -1.423 0.000 0.754 145 L CB -0.881 40.137 42.059 -1.734 0.000 0.893 145 L HN 0.269 nan 8.230 nan 0.000 0.433 149 A N 0.744 123.614 122.820 0.084 0.000 2.167 149 A HA 0.047 4.368 4.320 0.001 0.000 0.214 149 A C 0.842 178.445 177.584 0.032 0.000 1.151 149 A CA 0.906 52.981 52.037 0.064 0.000 0.735 149 A CB -0.159 18.852 19.000 0.019 0.000 0.802 149 A HN 0.615 nan 8.150 nan 0.000 0.467 150 N N -1.093 117.636 118.700 0.047 0.000 2.282 150 N HA 0.340 5.080 4.740 0.001 0.000 0.240 150 N C -1.029 174.512 175.510 0.053 0.000 1.182 150 N CA -0.080 52.987 53.050 0.028 0.000 0.874 150 N CB 1.540 40.038 38.487 0.019 0.000 1.126 150 N HN 0.127 nan 8.380 nan 0.000 0.516 151 V N 0.902 120.878 119.914 0.104 0.000 2.680 151 V HA 0.267 4.388 4.120 0.001 0.000 0.309 151 V C -0.376 175.780 176.094 0.103 0.000 1.052 151 V CA -0.997 61.394 62.300 0.152 0.000 0.908 151 V CB 2.006 33.984 31.823 0.259 0.000 1.001 151 V HN 0.220 nan 8.190 nan 0.000 0.431 152 N N 4.855 123.602 118.700 0.079 0.000 3.303 152 N HA 0.103 4.843 4.740 0.001 0.000 0.304 152 N C -0.318 175.245 175.510 0.088 0.000 1.302 152 N CA -0.122 52.925 53.050 -0.005 0.000 1.213 152 N CB 0.139 38.624 38.487 -0.003 0.000 1.481 152 N HN 0.759 nan 8.380 nan 0.000 0.546 153 W N 0.596 121.962 121.300 0.110 0.000 2.375 153 W HA 0.655 5.315 4.660 0.001 0.000 0.336 153 W C -0.798 175.822 176.519 0.168 0.000 1.160 153 W CA -0.757 56.717 57.345 0.215 0.000 1.266 153 W CB 0.483 30.095 29.460 0.253 0.000 1.195 153 W HN -0.147 nan 8.180 nan 0.000 0.599 154 I N 2.065 122.976 120.570 0.568 0.000 2.534 154 I HA 0.405 4.575 4.170 0.001 0.000 0.288 154 I C 0.281 176.740 176.117 0.569 0.000 1.077 154 I CA -0.783 60.737 61.300 0.366 0.000 1.051 154 I CB 2.199 40.289 38.000 0.149 0.000 1.234 154 I HN 0.637 nan 8.210 nan 0.000 0.425 155 G N 6.883 116.021 108.800 0.564 0.000 2.343 155 G HA2 0.789 4.749 3.960 0.001 0.000 0.319 155 G HA3 0.789 4.749 3.960 0.001 0.000 0.319 155 G C -0.802 174.235 174.900 0.228 0.000 1.126 155 G CA -0.377 44.985 45.100 0.436 0.000 0.889 155 G HN 0.484 nan 8.290 nan 0.000 0.457 156 I N 1.494 122.153 120.570 0.148 0.000 2.468 156 I HA 0.241 4.412 4.170 0.001 0.000 0.285 156 I C -0.050 176.053 176.117 -0.024 0.000 1.039 156 I CA -0.532 60.786 61.300 0.032 0.000 1.074 156 I CB 2.189 40.178 38.000 -0.019 0.000 1.228 156 I HN 0.285 nan 8.210 nan 0.000 0.436 157 S N 7.121 122.778 115.700 -0.072 0.000 2.541 157 S HA 0.506 4.977 4.470 0.001 0.000 0.283 157 S C -2.351 172.138 174.600 -0.186 0.000 1.196 157 S CA -1.148 56.980 58.200 -0.120 0.000 1.062 157 S CB 1.351 64.473 63.200 -0.131 0.000 1.009 157 S HN 0.335 nan 8.310 nan 0.000 0.502 158 P HA 0.263 nan 4.420 nan 0.000 0.274 158 P C -0.341 176.837 177.300 -0.202 0.000 1.256 158 P CA -0.459 62.419 63.100 -0.370 0.000 0.795 158 P CB 0.410 31.738 31.700 -0.619 0.000 1.038 159 S N -0.070 115.533 115.700 -0.162 0.000 2.617 159 S HA -0.031 4.440 4.470 0.001 0.000 0.255 159 S C 1.533 176.105 174.600 -0.047 0.000 1.318 159 S CA -0.282 57.866 58.200 -0.087 0.000 0.978 159 S CB -0.129 63.031 63.200 -0.068 0.000 0.961 159 S HN 0.625 nan 8.310 nan 0.000 0.582 160 E N 0.415 120.603 120.200 -0.019 0.000 2.118 160 E HA -0.104 4.246 4.350 0.001 0.000 0.195 160 E C 0.346 176.977 176.600 0.052 0.000 0.992 160 E CA 1.155 57.556 56.400 0.001 0.000 0.804 160 E CB -0.016 29.680 29.700 -0.006 0.000 0.741 160 E HN 0.594 nan 8.360 nan 0.000 0.458 161 A N 0.278 123.155 122.820 0.095 0.000 2.318 161 A HA 0.469 4.790 4.320 0.001 0.000 0.324 161 A C -1.071 176.660 177.584 0.244 0.000 1.170 161 A CA -0.568 51.561 52.037 0.153 0.000 0.810 161 A CB 0.830 19.922 19.000 0.154 0.000 1.198 161 A HN 0.346 nan 8.150 nan 0.000 0.484 162 F N 5.010 124.984 119.950 0.040 0.000 2.530 162 F HA 0.370 4.898 4.527 0.001 0.000 0.318 162 F C -2.301 173.507 175.800 0.014 0.000 1.356 162 F CA -2.985 55.035 58.000 0.033 0.000 1.135 162 F CB 0.567 39.585 39.000 0.030 0.000 1.315 162 F HN 0.371 nan 8.300 nan 0.000 0.549 163 P HA 0.089 nan 4.420 nan 0.000 0.274 163 P C -0.087 177.166 177.300 -0.078 0.000 1.237 163 P CA -0.030 63.063 63.100 -0.011 0.000 0.793 163 P CB 1.194 32.897 31.700 0.004 0.000 0.977 164 S N 0.231 115.860 115.700 -0.119 0.000 2.549 164 S HA 0.542 5.012 4.470 0.001 0.000 0.279 164 S C 0.172 174.743 174.600 -0.048 0.000 1.321 164 S CA 0.488 58.621 58.200 -0.112 0.000 1.054 164 S CB -0.831 62.302 63.200 -0.111 0.000 0.899 164 S HN 0.855 nan 8.310 nan 0.000 0.497 165 G N 3.885 112.670 108.800 -0.024 0.000 2.411 165 G HA2 0.457 4.417 3.960 0.001 0.000 0.295 165 G HA3 0.457 4.417 3.960 0.001 0.000 0.295 165 G C -3.499 171.413 174.900 0.020 0.000 1.542 165 G CA -0.918 44.183 45.100 0.001 0.000 0.814 165 G HN 0.575 nan 8.290 nan 0.000 0.557 166 P HA 0.457 nan 4.420 nan 0.000 0.272 166 P C 0.209 177.540 177.300 0.051 0.000 1.240 166 P CA 0.052 63.169 63.100 0.029 0.000 0.791 166 P CB 1.044 32.756 31.700 0.021 0.000 0.978 167 A N 1.267 124.121 122.820 0.057 0.000 2.371 167 A HA 0.480 4.800 4.320 0.001 0.000 0.257 167 A C 1.159 178.783 177.584 0.067 0.000 1.089 167 A CA 0.496 52.580 52.037 0.078 0.000 0.794 167 A CB -0.301 18.748 19.000 0.082 0.000 1.029 167 A HN 0.702 nan 8.150 nan 0.000 0.488 168 T N -1.374 113.227 114.554 0.079 0.000 3.426 168 T HA 0.514 4.864 4.350 0.001 0.000 0.195 168 T C 0.511 175.239 174.700 0.046 0.000 0.963 168 T CA 0.623 62.756 62.100 0.056 0.000 1.154 168 T CB 0.112 69.013 68.868 0.055 0.000 1.377 168 T HN 0.731 nan 8.240 nan 0.000 0.342 169 S N 0.273 116.004 115.700 0.051 0.000 2.596 169 S HA 0.700 5.171 4.470 0.001 0.000 0.270 169 S C -2.078 172.556 174.600 0.055 0.000 1.155 169 S CA -0.970 57.230 58.200 -0.001 0.000 0.827 169 S CB 1.657 64.816 63.200 -0.068 0.000 1.130 169 S HN 0.776 nan 8.310 nan 0.000 0.467 170 Y N -1.165 119.140 120.300 0.008 0.000 2.570 170 Y HA 0.909 5.460 4.550 0.001 0.000 0.345 170 Y C -1.194 174.701 175.900 -0.010 0.000 1.014 170 Y CA -1.251 56.849 58.100 0.001 0.000 1.063 170 Y CB 0.495 38.956 38.460 0.002 0.000 1.272 170 Y HN 0.348 nan 8.280 nan 0.000 0.477 171 V N 2.410 122.407 119.914 0.137 0.000 2.513 171 V HA 0.868 4.988 4.120 0.001 0.000 0.299 171 V C -0.137 176.074 176.094 0.195 0.000 1.035 171 V CA -0.529 61.818 62.300 0.077 0.000 0.889 171 V CB 1.111 32.944 31.823 0.017 0.000 0.988 171 V HN 1.121 nan 8.190 nan 0.000 0.440 172 A N 2.940 125.859 122.820 0.165 0.000 2.340 172 A HA 0.997 5.318 4.320 0.001 0.000 0.331 172 A C 0.196 177.819 177.584 0.065 0.000 1.140 172 A CA 0.110 52.236 52.037 0.149 0.000 0.801 172 A CB 1.741 20.867 19.000 0.211 0.000 1.234 172 A HN 1.118 nan 8.150 nan 0.000 0.469 173 G N 0.041 108.864 108.800 0.038 0.000 3.166 173 G HA2 0.550 4.510 3.960 0.001 0.000 0.267 173 G HA3 0.550 4.510 3.960 0.001 0.000 0.267 173 G C -0.088 174.822 174.900 0.017 0.000 1.256 173 G CA -0.352 44.760 45.100 0.020 0.000 0.859 173 G HN 0.622 nan 8.290 nan 0.000 0.590 174 K N -1.020 119.387 120.400 0.012 0.000 2.494 174 K HA 0.298 4.618 4.320 0.001 0.000 0.244 174 K C 0.517 177.122 176.600 0.008 0.000 1.137 174 K CA 0.335 56.634 56.287 0.021 0.000 0.872 174 K CB 0.618 33.136 32.500 0.029 0.000 1.456 174 K HN 0.246 nan 8.250 nan 0.000 0.435 175 D N 0.175 120.577 120.400 0.003 0.000 2.500 175 D HA 0.114 4.754 4.640 0.001 0.000 0.217 175 D C -0.569 175.709 176.300 -0.038 0.000 1.159 175 D CA 0.323 54.315 54.000 -0.014 0.000 0.828 175 D CB 1.283 42.099 40.800 0.027 0.000 1.039 175 D HN 0.113 nan 8.370 nan 0.000 0.512 176 T N 1.553 116.087 114.554 -0.032 0.000 2.797 176 T HA 0.287 4.638 4.350 0.001 0.000 0.279 176 T C 0.053 174.726 174.700 -0.046 0.000 0.991 176 T CA -0.614 61.461 62.100 -0.041 0.000 0.979 176 T CB 2.222 71.074 68.868 -0.027 0.000 0.943 176 T HN -0.093 nan 8.240 nan 0.000 0.444 177 L N 4.091 125.282 121.223 -0.054 0.000 2.615 177 L HA 0.136 4.477 4.340 0.001 0.000 0.284 177 L C -0.659 176.185 176.870 -0.045 0.000 1.237 177 L CA 0.632 55.441 54.840 -0.052 0.000 0.905 177 L CB -0.054 41.976 42.059 -0.048 0.000 1.149 177 L HN 0.528 nan 8.230 nan 0.000 0.499 178 L N 5.722 126.915 121.223 -0.050 0.000 2.325 178 L HA 0.585 4.926 4.340 0.001 0.000 0.279 178 L C -0.573 176.259 176.870 -0.063 0.000 1.054 178 L CA -0.844 53.966 54.840 -0.049 0.000 0.804 178 L CB 1.619 43.650 42.059 -0.047 0.000 1.200 178 L HN 0.312 nan 8.230 nan 0.000 0.436 179 V N 1.547 121.427 119.914 -0.056 0.000 2.588 179 V HA 0.588 4.708 4.120 0.001 0.000 0.304 179 V C 0.538 176.594 176.094 -0.063 0.000 1.042 179 V CA -0.519 61.745 62.300 -0.061 0.000 0.877 179 V CB 1.735 33.537 31.823 -0.034 0.000 0.996 179 V HN 0.902 nan 8.190 nan 0.000 0.425 180 G N 1.574 110.320 108.800 -0.090 0.000 2.543 180 G HA2 0.337 4.298 3.960 0.001 0.000 0.290 180 G HA3 0.337 4.298 3.960 0.001 0.000 0.290 180 G C 0.576 175.463 174.900 -0.023 0.000 1.310 180 G CA -0.126 44.932 45.100 -0.069 0.000 1.025 180 G HN 0.795 nan 8.290 nan 0.000 0.502 181 E N -0.533 119.663 120.200 -0.007 0.000 2.267 181 E HA -0.178 4.172 4.350 0.001 0.000 0.197 181 E C 1.427 178.039 176.600 0.019 0.000 0.998 181 E CA 1.452 57.855 56.400 0.007 0.000 0.830 181 E CB 0.093 29.799 29.700 0.010 0.000 0.751 181 E HN 0.544 nan 8.360 nan 0.000 0.491 182 D N -1.306 119.116 120.400 0.037 0.000 2.349 182 D HA 0.022 4.662 4.640 0.001 0.000 0.224 182 D C 1.233 177.562 176.300 0.047 0.000 1.029 182 D CA 0.745 54.778 54.000 0.055 0.000 0.879 182 D CB -0.067 40.795 40.800 0.104 0.000 0.906 182 D HN 0.244 nan 8.370 nan 0.000 0.528 183 G N -0.150 108.666 108.800 0.027 0.000 2.155 183 G HA2 -0.320 3.641 3.960 0.001 0.000 0.257 183 G HA3 -0.320 3.641 3.960 0.001 0.000 0.257 183 G C 0.054 174.970 174.900 0.027 0.000 0.983 183 G CA 0.496 45.607 45.100 0.019 0.000 0.676 183 G HN 0.511 nan 8.290 nan 0.000 0.528 184 Q N -0.680 119.149 119.800 0.047 0.000 2.306 184 Q HA 0.701 5.042 4.340 0.001 0.000 0.269 184 Q C -0.392 175.599 176.000 -0.014 0.000 1.053 184 Q CA -0.388 55.464 55.803 0.081 0.000 0.879 184 Q CB 2.030 30.906 28.738 0.229 0.000 1.344 184 Q HN 0.284 nan 8.270 nan 0.000 0.464 185 S N 0.719 116.427 115.700 0.014 0.000 2.718 185 S HA 0.467 4.937 4.470 0.001 0.000 0.294 185 S C -1.755 172.838 174.600 -0.012 0.000 1.157 185 S CA -0.556 57.595 58.200 -0.081 0.000 1.121 185 S CB -0.039 63.137 63.200 -0.039 0.000 1.015 185 S HN 0.677 nan 8.310 nan 0.000 0.479 186 H N 1.397 120.478 119.070 0.018 0.000 3.012 186 H HA 0.797 5.353 4.556 0.001 0.000 0.367 186 H C -1.299 174.057 175.328 0.046 0.000 1.211 186 H CA -0.992 55.079 56.048 0.039 0.000 1.139 186 H CB 0.936 30.727 29.762 0.049 0.000 1.838 186 H HN 0.438 nan 8.280 nan 0.000 0.550 187 I N 1.863 122.563 120.570 0.216 0.000 2.607 187 I HA 0.431 4.601 4.170 0.001 0.000 0.290 187 I C -0.344 175.966 176.117 0.323 0.000 1.129 187 I CA -0.170 61.241 61.300 0.185 0.000 1.042 187 I CB 2.226 40.228 38.000 0.003 0.000 1.242 187 I HN 1.063 nan 8.210 nan 0.000 0.421 188 T N 1.682 116.398 114.554 0.271 0.000 2.868 188 T HA 0.204 4.554 4.350 0.001 0.000 0.292 188 T C 1.403 176.296 174.700 0.321 0.000 1.028 188 T CA 0.257 62.502 62.100 0.242 0.000 1.059 188 T CB 0.909 69.860 68.868 0.138 0.000 0.991 188 T HN 0.816 nan 8.240 nan 0.000 0.531 189 T N -0.520 114.135 114.554 0.169 0.000 2.759 189 T HA -0.051 4.300 4.350 0.001 0.000 0.269 189 T C 2.262 177.042 174.700 0.134 0.000 1.042 189 T CA 1.292 63.463 62.100 0.118 0.000 1.140 189 T CB -1.302 67.488 68.868 -0.130 0.000 0.864 189 T HN 0.839 nan 8.240 nan 0.000 0.455 190 G N 2.331 111.188 108.800 0.095 0.000 2.418 190 G HA2 -0.098 3.862 3.960 0.001 0.000 0.217 190 G HA3 -0.098 3.862 3.960 0.001 0.000 0.217 190 G C 1.041 176.005 174.900 0.107 0.000 1.158 190 G CA 0.142 45.292 45.100 0.083 0.000 0.771 190 G HN 0.450 nan 8.290 nan 0.000 0.545 194 L N 0.656 121.910 121.223 0.051 0.000 1.990 194 L HA -0.219 4.121 4.340 0.001 0.000 0.213 194 L C 3.059 179.955 176.870 0.043 0.000 1.072 194 L CA 1.960 56.866 54.840 0.110 0.000 0.755 194 L CB -0.631 41.583 42.059 0.257 0.000 0.889 194 L HN 0.576 nan 8.230 nan 0.000 0.432 195 A N 0.124 122.788 122.820 -0.260 0.000 1.902 195 A HA -0.188 4.132 4.320 0.001 0.000 0.217 195 A C 2.188 179.657 177.584 -0.192 0.000 1.181 195 A CA 1.582 53.286 52.037 -0.556 0.000 0.623 195 A CB -0.652 17.756 19.000 -0.987 0.000 0.818 195 A HN 0.366 nan 8.150 nan 0.000 0.443 196 I N -0.447 120.049 120.570 -0.123 0.000 2.179 196 I HA -0.217 3.954 4.170 0.001 0.000 0.242 196 I C 2.255 178.355 176.117 -0.027 0.000 1.088 196 I CA 0.852 62.118 61.300 -0.056 0.000 1.357 196 I CB -0.249 37.731 38.000 -0.034 0.000 1.051 196 I HN 0.224 nan 8.210 nan 0.000 0.409 197 L N 0.212 121.430 121.223 -0.008 0.000 2.141 197 L HA -0.199 4.142 4.340 0.001 0.000 0.209 197 L C 2.102 178.990 176.870 0.030 0.000 1.094 197 L CA 1.785 56.629 54.840 0.007 0.000 0.763 197 L CB -1.372 40.713 42.059 0.043 0.000 0.908 197 L HN 0.267 nan 8.230 nan 0.000 0.437 198 D N -0.617 119.814 120.400 0.051 0.000 2.104 198 D HA -0.187 4.453 4.640 0.001 0.000 0.194 198 D C 2.289 178.631 176.300 0.070 0.000 0.994 198 D CA 0.939 54.982 54.000 0.071 0.000 0.830 198 D CB 0.112 41.002 40.800 0.150 0.000 0.959 198 D HN 0.249 nan 8.370 nan 0.000 0.452 199 Q N -0.220 119.608 119.800 0.047 0.000 2.079 199 Q HA -0.084 4.257 4.340 0.001 0.000 0.200 199 Q C 2.281 178.303 176.000 0.038 0.000 0.974 199 Q CA 0.462 56.293 55.803 0.046 0.000 0.840 199 Q CB -0.397 28.353 28.738 0.021 0.000 0.898 199 Q HN 0.258 nan 8.270 nan 0.000 0.430 200 L N 1.286 122.513 121.223 0.006 0.000 2.042 200 L HA -0.175 4.166 4.340 0.001 0.000 0.210 200 L C 2.056 178.929 176.870 0.005 0.000 1.076 200 L CA 1.755 56.578 54.840 -0.028 0.000 0.749 200 L CB -0.699 41.300 42.059 -0.100 0.000 0.893 200 L HN 0.271 nan 8.230 nan 0.000 0.432 201 E N -2.057 118.184 120.200 0.067 0.000 2.170 201 E HA -0.027 4.323 4.350 0.001 0.000 0.191 201 E C 0.207 177.020 176.600 0.354 0.000 0.981 201 E CA 0.540 57.052 56.400 0.187 0.000 0.830 201 E CB 0.142 29.968 29.700 0.210 0.000 0.775 201 E HN 0.561 nan 8.360 nan 0.000 0.470 202 H N 0.285 119.365 119.070 0.018 0.000 2.538 202 H HA 0.196 4.753 4.556 0.001 0.000 0.239 202 H C -2.537 172.796 175.328 0.008 0.000 1.401 202 H CA -2.061 53.996 56.048 0.016 0.000 1.499 202 H CB 1.141 30.919 29.762 0.025 0.000 1.624 202 H HN 0.012 nan 8.280 nan 0.000 0.524 203 P HA -0.019 nan 4.420 nan 0.000 0.270 203 P C 0.872 178.184 177.300 0.020 0.000 1.242 203 P CA 0.309 63.427 63.100 0.030 0.000 0.768 203 P CB 1.300 32.995 31.700 -0.008 0.000 0.820 204 T N 1.150 115.720 114.554 0.027 0.000 2.975 204 T HA 0.286 4.637 4.350 0.001 0.000 0.257 204 T C 0.949 175.642 174.700 -0.011 0.000 1.003 204 T CA 0.576 62.685 62.100 0.015 0.000 0.932 204 T CB 0.049 68.941 68.868 0.041 0.000 1.087 204 T HN 0.261 nan 8.240 nan 0.000 0.512 205 A N 1.050 123.859 122.820 -0.019 0.000 2.637 205 A HA 0.522 4.842 4.320 0.001 0.000 0.293 205 A C 0.254 177.768 177.584 -0.117 0.000 1.216 205 A CA -0.506 51.507 52.037 -0.040 0.000 0.956 205 A CB -0.493 18.509 19.000 0.003 0.000 1.174 205 A HN 0.553 nan 8.150 nan 0.000 0.525 206 I N 0.745 121.225 120.570 -0.150 0.000 2.741 206 I HA -0.021 4.150 4.170 0.001 0.000 0.288 206 I C 0.863 176.693 176.117 -0.478 0.000 1.192 206 I CA 0.319 61.457 61.300 -0.269 0.000 1.426 206 I CB 0.205 38.086 38.000 -0.198 0.000 1.367 206 I HN 0.551 nan 8.210 nan 0.000 0.563 207 R N 2.195 122.105 120.500 -0.984 0.000 3.651 207 R HA -0.195 4.146 4.340 0.001 0.000 0.292 207 R C -0.696 175.082 176.300 -0.870 0.000 1.161 207 R CA 0.595 55.767 56.100 -1.546 0.000 0.787 207 R CB -1.287 28.539 30.300 -0.790 0.000 1.249 207 R HN 0.661 nan 8.270 nan 0.000 0.476 208 D N -0.841 119.230 120.400 -0.548 0.000 2.579 208 D HA 0.390 5.031 4.640 0.001 0.000 0.257 208 D C -1.158 175.250 176.300 0.180 0.000 1.176 208 D CA -0.729 53.235 54.000 -0.060 0.000 0.914 208 D CB 1.397 42.169 40.800 -0.047 0.000 1.431 208 D HN 0.011 nan 8.370 nan 0.000 0.454 209 R N 1.631 122.283 120.500 0.254 0.000 2.494 209 R HA 0.516 4.856 4.340 0.001 0.000 0.305 209 R C -0.662 175.705 176.300 0.112 0.000 0.959 209 R CA -0.498 55.748 56.100 0.243 0.000 0.864 209 R CB 0.528 31.005 30.300 0.294 0.000 1.159 209 R HN 0.620 nan 8.270 nan 0.000 0.446 210 I N 0.513 121.126 120.570 0.070 0.000 2.910 210 I HA 0.631 4.801 4.170 0.001 0.000 0.310 210 I C -0.722 175.386 176.117 -0.015 0.000 1.043 210 I CA -1.161 60.155 61.300 0.026 0.000 1.053 210 I CB 2.031 40.047 38.000 0.026 0.000 1.242 210 I HN 0.254 nan 8.210 nan 0.000 0.452 211 V N 4.274 124.171 119.914 -0.028 0.000 2.769 211 V HA 0.805 4.925 4.120 0.001 0.000 0.312 211 V C -0.678 175.385 176.094 -0.052 0.000 1.061 211 V CA -0.432 61.832 62.300 -0.061 0.000 0.931 211 V CB 2.076 33.861 31.823 -0.064 0.000 1.010 211 V HN 0.777 nan 8.190 nan 0.000 0.433 212 V N 4.338 124.198 119.914 -0.089 0.000 2.789 212 V HA 0.847 4.968 4.120 0.001 0.000 0.311 212 V C -0.654 175.410 176.094 -0.050 0.000 1.073 212 V CA -0.874 61.392 62.300 -0.057 0.000 0.921 212 V CB 1.625 33.342 31.823 -0.178 0.000 1.009 212 V HN 1.213 nan 8.190 nan 0.000 0.426 213 R N 0.723 121.230 120.500 0.011 0.000 2.888 213 R HA 0.671 5.011 4.340 0.001 0.000 0.266 213 R C -1.239 175.088 176.300 0.045 0.000 1.020 213 R CA -0.807 55.279 56.100 -0.023 0.000 0.963 213 R CB 1.446 31.691 30.300 -0.092 0.000 1.197 213 R HN 0.594 nan 8.270 nan 0.000 0.481 214 D N 0.786 121.199 120.400 0.022 0.000 2.443 214 D HA 0.185 4.826 4.640 0.001 0.000 0.239 214 D C 0.146 176.467 176.300 0.036 0.000 1.136 214 D CA 0.448 54.501 54.000 0.088 0.000 0.879 214 D CB 1.217 42.129 40.800 0.187 0.000 1.195 214 D HN 0.654 nan 8.370 nan 0.000 0.443 215 A N 1.704 124.555 122.820 0.052 0.000 2.280 215 A HA 0.535 4.855 4.320 0.001 0.000 0.268 215 A C 0.416 178.015 177.584 0.025 0.000 1.111 215 A CA 0.156 52.202 52.037 0.014 0.000 0.814 215 A CB 0.125 19.117 19.000 -0.013 0.000 1.093 215 A HN 0.672 nan 8.150 nan 0.000 0.498 216 D N 0.000 120.406 120.400 0.010 0.000 6.856 216 D HA 0.000 4.641 4.640 0.001 0.000 0.175 216 D CA 0.000 54.012 54.000 0.020 0.000 0.868 216 D CB 0.000 40.807 40.800 0.011 0.000 0.688 216 D HN 0.000 nan 8.370 nan 0.000 0.683