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 1x7h_1_A DATA FIRST_RESID 6 DATA SEQUENCE SEVALVTGAT SGIGLEIARR LGKEGLRVFV CARGEEGLRT TLKELREAGV DATA SEQUENCE EADGRTCDVR SVPEIEALVA AVVERYGPVD VLVNNAGRPG GGATAELADE DATA SEQUENCE LWLDVVETNL TGVFRVTKQV LKAGGMLERG TGRIVNIAST GGKQGVVHAA DATA SEQUENCE PYSASKHGVV GFTKALGLEL ARTGITVNAV CPGFVETPMA ASVREHYSDI DATA SEQUENCE WEVSTEEAFD RITARVPIGR YVQPSEVAEM VAYLIGPGAA AVTAQALNVC DATA SEQUENCE GGLGNY 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.570 174.600 -0.050 0.000 1.055 6 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 6 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 7 E N 1.965 122.136 120.200 -0.048 0.000 2.373 7 E HA 0.323 4.673 4.350 -0.001 0.000 0.267 7 E C -0.130 176.432 176.600 -0.064 0.000 1.032 7 E CA -0.402 55.972 56.400 -0.043 0.000 0.889 7 E CB 1.485 31.166 29.700 -0.032 0.000 0.984 7 E HN 0.394 nan 8.360 nan 0.000 0.425 8 V N 1.375 121.263 119.914 -0.043 0.000 2.435 8 V HA 0.679 4.798 4.120 -0.001 0.000 0.290 8 V C -0.750 175.349 176.094 0.007 0.000 1.030 8 V CA -0.360 61.916 62.300 -0.040 0.000 0.881 8 V CB 1.078 32.910 31.823 0.016 0.000 0.983 8 V HN 0.720 nan 8.190 nan 0.000 0.445 9 A N 6.378 129.213 122.820 0.024 0.000 2.350 9 A HA 0.862 5.182 4.320 -0.001 0.000 0.324 9 A C -1.134 176.517 177.584 0.111 0.000 1.118 9 A CA -0.720 51.346 52.037 0.048 0.000 0.783 9 A CB 1.577 20.593 19.000 0.027 0.000 1.236 9 A HN 1.329 nan 8.150 nan 0.000 0.457 10 L N 2.982 124.264 121.223 0.097 0.000 2.319 10 L HA 0.675 5.015 4.340 -0.001 0.000 0.281 10 L C -1.193 175.736 176.870 0.100 0.000 1.005 10 L CA -0.255 54.666 54.840 0.135 0.000 0.828 10 L CB 1.603 43.714 42.059 0.087 0.000 1.227 10 L HN 0.379 nan 8.230 nan 0.000 0.415 11 V N 3.711 123.692 119.914 0.112 0.000 2.378 11 V HA 0.496 4.615 4.120 -0.001 0.000 0.288 11 V C 0.283 176.418 176.094 0.068 0.000 1.016 11 V CA -0.441 61.902 62.300 0.071 0.000 0.840 11 V CB 1.694 33.549 31.823 0.053 0.000 0.994 11 V HN 0.861 nan 8.190 nan 0.000 0.431 12 T N 0.768 115.353 114.554 0.051 0.000 2.910 12 T HA 0.537 4.887 4.350 -0.001 0.000 0.293 12 T C 0.990 175.707 174.700 0.029 0.000 1.015 12 T CA 0.309 62.434 62.100 0.042 0.000 1.094 12 T CB 1.348 70.233 68.868 0.028 0.000 0.968 12 T HN 1.911 nan 8.240 nan 0.000 0.521 13 G N 1.246 110.060 108.800 0.023 0.000 2.350 13 G HA2 0.034 3.993 3.960 -0.001 0.000 0.298 13 G HA3 0.034 3.993 3.960 -0.001 0.000 0.298 13 G C 0.436 175.344 174.900 0.013 0.000 1.037 13 G CA -0.114 44.995 45.100 0.015 0.000 1.074 13 G HN 1.605 nan 8.290 nan 0.000 0.511 14 A N 0.115 122.941 122.820 0.010 0.000 2.842 14 A HA 0.655 4.975 4.320 -0.001 0.000 0.298 14 A C 1.627 179.207 177.584 -0.006 0.000 1.293 14 A CA 1.132 53.172 52.037 0.005 0.000 0.959 14 A CB 0.007 19.012 19.000 0.009 0.000 1.119 14 A HN 1.383 nan 8.150 nan 0.000 0.564 15 T N -3.726 110.824 114.554 -0.007 0.000 3.174 15 T HA 0.468 4.818 4.350 -0.001 0.000 0.269 15 T C 0.204 174.898 174.700 -0.010 0.000 1.017 15 T CA 0.310 62.402 62.100 -0.013 0.000 0.899 15 T CB -0.156 68.703 68.868 -0.015 0.000 1.077 15 T HN 0.460 nan 8.240 nan 0.000 0.552 16 S N -1.181 114.516 115.700 -0.006 0.000 2.586 16 S HA 0.560 5.030 4.470 -0.001 0.000 0.277 16 S C 0.693 175.291 174.600 -0.004 0.000 1.131 16 S CA 0.275 58.471 58.200 -0.007 0.000 0.848 16 S CB 0.869 64.064 63.200 -0.008 0.000 1.091 16 S HN 1.205 nan 8.310 nan 0.000 0.453 17 G N 3.627 112.423 108.800 -0.007 0.000 2.684 17 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.332 17 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.332 17 G C 1.017 175.919 174.900 0.004 0.000 1.306 17 G CA 0.849 45.946 45.100 -0.005 0.000 1.002 17 G HN 1.108 nan 8.290 nan 0.000 0.545 18 I N 1.455 122.032 120.570 0.011 0.000 2.118 18 I HA -0.159 4.010 4.170 -0.001 0.000 0.241 18 I C 3.188 179.315 176.117 0.018 0.000 1.070 18 I CA 2.103 63.415 61.300 0.019 0.000 1.327 18 I CB -0.916 37.101 38.000 0.028 0.000 1.034 18 I HN 0.625 nan 8.210 nan 0.000 0.405 19 G N 0.945 109.755 108.800 0.017 0.000 2.440 19 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.218 19 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.218 19 G C 1.642 176.549 174.900 0.012 0.000 1.154 19 G CA 0.835 45.944 45.100 0.016 0.000 0.767 19 G HN 0.272 nan 8.290 nan 0.000 0.552 20 L N 0.612 121.839 121.223 0.006 0.000 2.056 20 L HA 0.086 4.425 4.340 -0.001 0.000 0.207 20 L C 2.510 179.382 176.870 0.004 0.000 1.078 20 L CA 2.405 57.246 54.840 0.002 0.000 0.749 20 L CB -0.629 41.428 42.059 -0.003 0.000 0.901 20 L HN 0.253 nan 8.230 nan 0.000 0.433 21 E N -0.238 119.966 120.200 0.007 0.000 2.150 21 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 21 E C 2.119 178.726 176.600 0.012 0.000 0.985 21 E CA 1.436 57.842 56.400 0.009 0.000 0.814 21 E CB -0.309 29.399 29.700 0.012 0.000 0.752 21 E HN 0.630 nan 8.360 nan 0.000 0.466 22 I N -0.101 120.478 120.570 0.015 0.000 2.286 22 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 22 I C 2.239 178.365 176.117 0.014 0.000 1.104 22 I CA 0.900 62.210 61.300 0.017 0.000 1.397 22 I CB -0.293 37.719 38.000 0.021 0.000 1.072 22 I HN 0.164 nan 8.210 nan 0.000 0.417 23 A N 0.929 123.756 122.820 0.012 0.000 1.902 23 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 23 A C 2.366 179.952 177.584 0.003 0.000 1.181 23 A CA 1.397 53.440 52.037 0.009 0.000 0.623 23 A CB -0.512 18.491 19.000 0.006 0.000 0.818 23 A HN 0.307 nan 8.150 nan 0.000 0.443 24 R N -1.159 119.342 120.500 0.003 0.000 2.081 24 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 24 R C 2.454 178.755 176.300 0.002 0.000 1.131 24 R CA 1.550 57.650 56.100 0.000 0.000 0.960 24 R CB -0.286 30.015 30.300 0.001 0.000 0.856 24 R HN 0.437 nan 8.270 nan 0.000 0.436 25 R N 1.454 121.958 120.500 0.006 0.000 2.073 25 R HA -0.052 4.287 4.340 -0.001 0.000 0.234 25 R C 2.018 178.321 176.300 0.004 0.000 1.134 25 R CA 1.517 57.621 56.100 0.008 0.000 0.952 25 R CB -0.731 29.577 30.300 0.014 0.000 0.850 25 R HN 0.201 nan 8.270 nan 0.000 0.433 26 L N -0.658 120.567 121.223 0.003 0.000 2.093 26 L HA -0.009 4.331 4.340 -0.001 0.000 0.208 26 L C 2.354 179.217 176.870 -0.012 0.000 1.085 26 L CA 1.444 56.283 54.840 -0.003 0.000 0.755 26 L CB -0.916 41.143 42.059 -0.000 0.000 0.904 26 L HN 0.485 nan 8.230 nan 0.000 0.435 27 G N 0.116 108.909 108.800 -0.012 0.000 2.408 27 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 27 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 27 G C 1.704 176.594 174.900 -0.017 0.000 1.150 27 G CA 0.377 45.465 45.100 -0.020 0.000 0.776 27 G HN 0.308 nan 8.290 nan 0.000 0.542 28 K N 0.198 120.592 120.400 -0.009 0.000 2.148 28 K HA -0.008 4.311 4.320 -0.001 0.000 0.204 28 K C 2.109 178.704 176.600 -0.007 0.000 1.050 28 K CA 0.835 57.118 56.287 -0.006 0.000 0.942 28 K CB 0.051 32.550 32.500 -0.001 0.000 0.724 28 K HN 0.122 nan 8.250 nan 0.000 0.446 29 E N -0.338 119.857 120.200 -0.008 0.000 2.478 29 E HA -0.053 4.296 4.350 -0.001 0.000 0.198 29 E C 1.108 177.698 176.600 -0.016 0.000 1.046 29 E CA 0.788 57.183 56.400 -0.008 0.000 0.870 29 E CB 0.383 30.079 29.700 -0.006 0.000 0.818 29 E HN 0.533 nan 8.360 nan 0.000 0.527 30 G N 0.469 109.256 108.800 -0.023 0.000 2.159 30 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.227 30 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.227 30 G C 0.075 174.945 174.900 -0.050 0.000 0.986 30 G CA 0.078 45.159 45.100 -0.032 0.000 0.651 30 G HN 0.145 nan 8.290 nan 0.000 0.523 31 L N 0.465 121.657 121.223 -0.052 0.000 2.439 31 L HA 0.603 4.943 4.340 -0.001 0.000 0.261 31 L C 1.286 178.082 176.870 -0.123 0.000 1.153 31 L CA -0.401 54.393 54.840 -0.076 0.000 0.808 31 L CB 0.552 42.579 42.059 -0.054 0.000 1.126 31 L HN 0.146 nan 8.230 nan 0.000 0.460 32 R N 0.927 121.302 120.500 -0.209 0.000 2.234 32 R HA 0.485 4.825 4.340 -0.001 0.000 0.324 32 R C -0.970 175.178 176.300 -0.254 0.000 1.054 32 R CA -0.517 55.340 56.100 -0.406 0.000 0.912 32 R CB 1.102 30.908 30.300 -0.824 0.000 1.030 32 R HN 0.510 nan 8.270 nan 0.000 0.455 33 V N 1.425 121.272 119.914 -0.113 0.000 2.459 33 V HA 0.580 4.699 4.120 -0.001 0.000 0.295 33 V C -0.927 175.304 176.094 0.228 0.000 1.029 33 V CA -0.841 61.494 62.300 0.057 0.000 0.874 33 V CB 1.410 33.249 31.823 0.027 0.000 0.985 33 V HN 0.608 nan 8.190 nan 0.000 0.438 34 F N 5.627 125.662 119.950 0.142 0.000 2.458 34 F HA 0.803 5.330 4.527 0.001 0.000 0.336 34 F C -0.020 175.825 175.800 0.076 0.000 1.114 34 F CA -0.388 57.706 58.000 0.158 0.000 0.987 34 F CB 2.002 41.104 39.000 0.169 0.000 1.130 34 F HN 0.773 nan 8.300 nan 0.000 0.458 35 V N 2.963 122.799 119.914 -0.130 0.000 3.046 35 V HA 0.868 4.988 4.120 -0.001 0.000 0.316 35 V C -0.685 175.390 176.094 -0.032 0.000 1.104 35 V CA -1.007 61.279 62.300 -0.024 0.000 1.006 35 V CB 1.131 32.917 31.823 -0.060 0.000 1.058 35 V HN 1.114 nan 8.190 nan 0.000 0.440 36 C N 0.969 120.288 119.300 0.031 0.000 3.241 36 C HA 1.097 5.557 4.460 -0.001 0.000 0.312 36 C C -0.146 174.854 174.990 0.017 0.000 1.350 36 C CA 0.156 59.196 59.018 0.037 0.000 1.415 36 C CB 0.887 28.686 27.740 0.098 0.000 1.770 36 C HN 2.746 nan 8.230 nan 0.000 0.466 37 A N 1.400 124.228 122.820 0.013 0.000 2.490 37 A HA 0.707 5.026 4.320 -0.001 0.000 0.292 37 A C 0.086 177.674 177.584 0.006 0.000 1.047 37 A CA -0.548 51.492 52.037 0.006 0.000 0.632 37 A CB 0.284 19.282 19.000 -0.003 0.000 1.323 37 A HN 0.922 nan 8.150 nan 0.000 0.448 38 R N -0.032 120.470 120.500 0.004 0.000 2.100 38 R HA 0.160 4.500 4.340 -0.001 0.000 0.220 38 R C 1.176 177.476 176.300 -0.000 0.000 1.091 38 R CA 0.970 57.072 56.100 0.003 0.000 0.986 38 R CB 0.067 30.369 30.300 0.003 0.000 0.888 38 R HN 0.815 nan 8.270 nan 0.000 0.444 39 G N 0.692 109.490 108.800 -0.003 0.000 2.339 39 G HA2 0.042 4.002 3.960 -0.001 0.000 0.287 39 G HA3 0.042 4.002 3.960 -0.001 0.000 0.287 39 G C 0.229 175.123 174.900 -0.010 0.000 1.163 39 G CA -0.350 44.747 45.100 -0.006 0.000 0.872 39 G HN 0.075 nan 8.290 nan 0.000 0.464 40 E N 1.982 122.176 120.200 -0.010 0.000 2.085 40 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 40 E C 2.037 178.626 176.600 -0.018 0.000 0.994 40 E CA 1.535 57.926 56.400 -0.015 0.000 0.801 40 E CB 0.067 29.760 29.700 -0.011 0.000 0.743 40 E HN 0.506 nan 8.360 nan 0.000 0.453 41 E N -0.137 120.055 120.200 -0.014 0.000 2.058 41 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 41 E C 2.116 178.706 176.600 -0.017 0.000 0.997 41 E CA 1.298 57.690 56.400 -0.014 0.000 0.801 41 E CB -0.906 28.788 29.700 -0.011 0.000 0.746 41 E HN 0.465 nan 8.360 nan 0.000 0.450 42 G N 1.229 110.019 108.800 -0.016 0.000 2.442 42 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.219 42 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.219 42 G C 1.643 176.528 174.900 -0.025 0.000 1.141 42 G CA 0.862 45.951 45.100 -0.018 0.000 0.763 42 G HN 0.230 nan 8.290 nan 0.000 0.554 43 L N 0.294 121.499 121.223 -0.030 0.000 2.027 43 L HA 0.121 4.461 4.340 -0.001 0.000 0.206 43 L C 2.703 179.543 176.870 -0.049 0.000 1.074 43 L CA 1.596 56.408 54.840 -0.047 0.000 0.745 43 L CB -0.417 41.611 42.059 -0.052 0.000 0.898 43 L HN 0.055 nan 8.230 nan 0.000 0.433 44 R N -0.774 119.703 120.500 -0.038 0.000 2.081 44 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 44 R C 2.058 178.340 176.300 -0.029 0.000 1.131 44 R CA 1.960 58.040 56.100 -0.034 0.000 0.960 44 R CB -0.808 29.477 30.300 -0.025 0.000 0.856 44 R HN 0.424 nan 8.270 nan 0.000 0.436 45 T N 0.182 114.721 114.554 -0.025 0.000 2.746 45 T HA -0.099 4.251 4.350 -0.001 0.000 0.267 45 T C 1.760 176.446 174.700 -0.023 0.000 1.039 45 T CA 2.011 64.099 62.100 -0.020 0.000 1.142 45 T CB -0.299 68.559 68.868 -0.017 0.000 0.866 45 T HN 0.342 nan 8.240 nan 0.000 0.444 46 T N 2.399 116.937 114.554 -0.028 0.000 2.737 46 T HA 0.087 4.436 4.350 -0.001 0.000 0.265 46 T C 2.000 176.680 174.700 -0.034 0.000 1.038 46 T CA 0.791 62.874 62.100 -0.029 0.000 1.144 46 T CB -0.438 68.410 68.868 -0.034 0.000 0.866 46 T HN 0.241 nan 8.240 nan 0.000 0.434 47 L N 0.437 121.633 121.223 -0.045 0.000 2.131 47 L HA -0.097 4.243 4.340 -0.001 0.000 0.210 47 L C 2.806 179.659 176.870 -0.028 0.000 1.092 47 L CA 1.025 55.837 54.840 -0.046 0.000 0.759 47 L CB -0.453 41.568 42.059 -0.063 0.000 0.903 47 L HN 0.129 nan 8.230 nan 0.000 0.435 48 K N 0.741 121.126 120.400 -0.024 0.000 1.985 48 K HA -0.205 4.115 4.320 -0.001 0.000 0.210 48 K C 1.948 178.540 176.600 -0.013 0.000 1.047 48 K CA 2.075 58.352 56.287 -0.017 0.000 0.932 48 K CB -0.340 32.150 32.500 -0.015 0.000 0.716 48 K HN 0.556 nan 8.250 nan 0.000 0.439 49 E N 0.783 120.975 120.200 -0.013 0.000 2.150 49 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 49 E C 2.303 178.897 176.600 -0.009 0.000 0.985 49 E CA 0.767 57.161 56.400 -0.010 0.000 0.814 49 E CB -0.457 29.237 29.700 -0.010 0.000 0.752 49 E HN 0.163 nan 8.360 nan 0.000 0.466 50 L N 0.640 121.856 121.223 -0.011 0.000 2.017 50 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 50 L C 2.833 179.699 176.870 -0.006 0.000 1.073 50 L CA 1.473 56.308 54.840 -0.009 0.000 0.745 50 L CB -0.310 41.741 42.059 -0.013 0.000 0.894 50 L HN 0.064 nan 8.230 nan 0.000 0.432 51 R N -0.140 120.357 120.500 -0.004 0.000 2.092 51 R HA -0.150 4.190 4.340 -0.001 0.000 0.231 51 R C 2.156 178.456 176.300 -0.000 0.000 1.119 51 R CA 1.191 57.291 56.100 0.001 0.000 0.970 51 R CB -0.200 30.102 30.300 0.002 0.000 0.864 51 R HN 0.423 nan 8.270 nan 0.000 0.440 52 E N 0.356 120.554 120.200 -0.003 0.000 2.153 52 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 52 E C 1.642 178.240 176.600 -0.002 0.000 0.988 52 E CA 1.078 57.477 56.400 -0.003 0.000 0.811 52 E CB -0.012 29.685 29.700 -0.004 0.000 0.746 52 E HN 0.348 nan 8.360 nan 0.000 0.466 53 A N 0.189 123.007 122.820 -0.003 0.000 2.235 53 A HA 0.192 4.512 4.320 -0.001 0.000 0.208 53 A C 1.710 179.292 177.584 -0.003 0.000 1.172 53 A CA 0.842 52.877 52.037 -0.003 0.000 0.786 53 A CB -0.424 18.574 19.000 -0.004 0.000 0.804 53 A HN 0.342 nan 8.150 nan 0.000 0.479 54 G N -1.113 107.686 108.800 -0.002 0.000 2.148 54 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.254 54 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.254 54 G C 0.413 175.310 174.900 -0.004 0.000 0.981 54 G CA 0.612 45.711 45.100 -0.002 0.000 0.670 54 G HN 1.791 nan 8.290 nan 0.000 0.528 55 V N -2.443 117.467 119.914 -0.006 0.000 2.567 55 V HA 0.758 4.878 4.120 -0.001 0.000 0.289 55 V C 0.464 176.554 176.094 -0.007 0.000 1.049 55 V CA -1.291 61.002 62.300 -0.013 0.000 0.969 55 V CB 2.033 33.846 31.823 -0.015 0.000 0.995 55 V HN 0.169 nan 8.190 nan 0.000 0.471 56 E N 2.893 123.079 120.200 -0.023 0.000 2.166 56 E HA 0.610 4.959 4.350 -0.001 0.000 0.279 56 E C -0.129 176.477 176.600 0.011 0.000 1.095 56 E CA 0.340 56.738 56.400 -0.003 0.000 0.888 56 E CB 1.047 30.709 29.700 -0.063 0.000 1.041 56 E HN 1.113 nan 8.360 nan 0.000 0.414 57 A N 4.020 126.905 122.820 0.108 0.000 2.587 57 A HA 0.647 4.966 4.320 -0.001 0.000 0.293 57 A C -1.109 176.555 177.584 0.133 0.000 1.087 57 A CA -0.727 51.391 52.037 0.136 0.000 0.692 57 A CB 1.981 20.998 19.000 0.028 0.000 1.291 57 A HN 0.532 nan 8.150 nan 0.000 0.407 58 D N -1.505 118.907 120.400 0.019 0.000 2.615 58 D HA 0.718 5.358 4.640 -0.001 0.000 0.267 58 D C -0.239 175.568 176.300 -0.821 0.000 1.236 58 D CA 0.758 54.602 54.000 -0.260 0.000 0.839 58 D CB 2.016 42.713 40.800 -0.172 0.000 1.380 58 D HN 1.155 nan 8.370 nan 0.000 0.433 59 G N 0.001 108.277 108.800 -0.875 0.000 2.645 59 G HA2 0.694 4.654 3.960 -0.001 0.000 0.292 59 G HA3 0.694 4.654 3.960 -0.001 0.000 0.292 59 G C -1.648 172.963 174.900 -0.481 0.000 1.415 59 G CA -0.741 43.775 45.100 -0.973 0.000 0.785 59 G HN 0.473 nan 8.290 nan 0.000 0.483 60 R N -0.279 120.116 120.500 -0.176 0.000 2.579 60 R HA 0.489 4.829 4.340 -0.001 0.000 0.260 60 R C -0.286 176.040 176.300 0.044 0.000 1.103 60 R CA -0.366 55.758 56.100 0.041 0.000 0.942 60 R CB 1.543 31.988 30.300 0.243 0.000 1.251 60 R HN 0.922 nan 8.270 nan 0.000 0.450 61 T N -0.158 114.410 114.554 0.024 0.000 2.930 61 T HA 0.360 4.709 4.350 -0.001 0.000 0.306 61 T C 0.116 174.837 174.700 0.035 0.000 1.045 61 T CA -0.357 61.754 62.100 0.019 0.000 1.134 61 T CB 0.741 69.614 68.868 0.009 0.000 0.961 61 T HN 0.591 nan 8.240 nan 0.000 0.545 62 C N 3.167 122.484 119.300 0.030 0.000 3.113 62 C HA 0.488 4.948 4.460 -0.001 0.000 0.376 62 C C -1.654 173.346 174.990 0.017 0.000 1.077 62 C CA -0.793 58.242 59.018 0.028 0.000 1.253 62 C CB 1.348 29.114 27.740 0.044 0.000 1.637 62 C HN 1.073 nan 8.230 nan 0.000 0.535 63 D N 3.423 123.829 120.400 0.010 0.000 2.349 63 D HA 0.175 4.815 4.640 -0.001 0.000 0.232 63 D C 0.788 177.088 176.300 -0.000 0.000 1.071 63 D CA 0.067 54.070 54.000 0.005 0.000 0.832 63 D CB 2.146 42.949 40.800 0.004 0.000 1.086 63 D HN 0.520 nan 8.370 nan 0.000 0.504 64 V N 5.226 125.138 119.914 -0.003 0.000 3.330 64 V HA -0.113 4.006 4.120 -0.001 0.000 0.273 64 V C 1.776 177.860 176.094 -0.016 0.000 1.179 64 V CA 1.477 63.770 62.300 -0.013 0.000 1.174 64 V CB -0.473 31.341 31.823 -0.015 0.000 0.794 64 V HN 0.442 nan 8.190 nan 0.000 0.527 65 R N -0.471 120.024 120.500 -0.008 0.000 2.300 65 R HA 0.192 4.531 4.340 -0.001 0.000 0.199 65 R C 0.881 177.180 176.300 -0.001 0.000 0.920 65 R CA 0.412 56.510 56.100 -0.004 0.000 1.046 65 R CB 0.324 30.624 30.300 -0.000 0.000 0.984 65 R HN 0.408 nan 8.270 nan 0.000 0.493 66 S N 0.262 115.960 115.700 -0.004 0.000 2.438 66 S HA 0.181 4.651 4.470 -0.001 0.000 0.316 66 S C 1.268 175.862 174.600 -0.011 0.000 1.084 66 S CA -0.689 57.509 58.200 -0.003 0.000 1.107 66 S CB 1.439 64.638 63.200 -0.000 0.000 0.981 66 S HN -0.071 nan 8.310 nan 0.000 0.466 67 V N 7.570 127.478 119.914 -0.010 0.000 2.255 67 V HA -0.059 4.060 4.120 -0.001 0.000 0.247 67 V C -0.492 175.589 176.094 -0.023 0.000 1.051 67 V CA 1.818 64.105 62.300 -0.022 0.000 1.018 67 V CB -1.372 30.444 31.823 -0.012 0.000 0.641 67 V HN 0.742 nan 8.190 nan 0.000 0.445 68 P HA -0.173 nan 4.420 nan 0.000 0.218 68 P C 1.411 178.703 177.300 -0.013 0.000 1.149 68 P CA 1.464 64.556 63.100 -0.013 0.000 0.817 68 P CB 0.039 31.736 31.700 -0.006 0.000 0.785 69 E N -0.474 119.720 120.200 -0.009 0.000 2.152 69 E HA -0.044 4.305 4.350 -0.001 0.000 0.192 69 E C 2.225 178.819 176.600 -0.009 0.000 0.983 69 E CA 0.546 56.943 56.400 -0.004 0.000 0.818 69 E CB -0.325 29.377 29.700 0.003 0.000 0.758 69 E HN 0.294 nan 8.360 nan 0.000 0.467 70 I N 1.077 121.635 120.570 -0.021 0.000 2.252 70 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 70 I C 2.616 178.707 176.117 -0.043 0.000 1.102 70 I CA 1.029 62.309 61.300 -0.033 0.000 1.385 70 I CB -0.140 37.828 38.000 -0.054 0.000 1.064 70 I HN 0.117 nan 8.210 nan 0.000 0.414 71 E N 1.444 121.618 120.200 -0.042 0.000 2.051 71 E HA -0.248 4.102 4.350 -0.001 0.000 0.192 71 E C 2.264 178.837 176.600 -0.045 0.000 0.991 71 E CA 1.415 57.787 56.400 -0.046 0.000 0.799 71 E CB -0.034 29.643 29.700 -0.038 0.000 0.748 71 E HN 0.462 nan 8.360 nan 0.000 0.449 72 A N 0.947 123.748 122.820 -0.032 0.000 1.933 72 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 72 A C 2.121 179.683 177.584 -0.037 0.000 1.175 72 A CA 1.265 53.285 52.037 -0.028 0.000 0.628 72 A CB -0.626 18.368 19.000 -0.010 0.000 0.814 72 A HN 0.400 nan 8.150 nan 0.000 0.444 73 L N 0.008 121.215 121.223 -0.026 0.000 1.994 73 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 73 L C 2.375 179.166 176.870 -0.131 0.000 1.071 73 L CA 2.139 56.965 54.840 -0.023 0.000 0.745 73 L CB -0.657 41.415 42.059 0.021 0.000 0.892 73 L HN 0.142 nan 8.230 nan 0.000 0.431 74 V N 0.313 120.160 119.914 -0.112 0.000 2.407 74 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 74 V C 2.817 178.809 176.094 -0.170 0.000 1.055 74 V CA 1.608 63.822 62.300 -0.143 0.000 1.049 74 V CB -1.477 30.289 31.823 -0.095 0.000 0.662 74 V HN 0.628 nan 8.190 nan 0.000 0.455 75 A N -0.080 122.662 122.820 -0.130 0.000 1.972 75 A HA -0.065 4.255 4.320 -0.001 0.000 0.219 75 A C 2.401 179.887 177.584 -0.164 0.000 1.169 75 A CA 1.923 53.889 52.037 -0.118 0.000 0.635 75 A CB -0.617 18.336 19.000 -0.078 0.000 0.810 75 A HN 0.564 nan 8.150 nan 0.000 0.446 76 A N -0.465 122.230 122.820 -0.209 0.000 1.930 76 A HA 0.053 4.373 4.320 -0.001 0.000 0.217 76 A C 2.171 179.430 177.584 -0.541 0.000 1.175 76 A CA 1.657 53.535 52.037 -0.264 0.000 0.627 76 A CB -0.799 18.114 19.000 -0.144 0.000 0.815 76 A HN 0.417 nan 8.150 nan 0.000 0.443 77 V N -0.394 119.042 119.914 -0.797 0.000 2.427 77 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 77 V C 2.488 178.371 176.094 -0.352 0.000 1.051 77 V CA 1.830 63.605 62.300 -0.875 0.000 1.048 77 V CB -0.890 30.534 31.823 -0.666 0.000 0.666 77 V HN 0.340 nan 8.190 nan 0.000 0.456 78 V N 0.320 120.090 119.914 -0.240 0.000 2.358 78 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 78 V C 2.552 178.583 176.094 -0.104 0.000 1.047 78 V CA 2.213 64.439 62.300 -0.123 0.000 1.035 78 V CB -0.529 31.236 31.823 -0.097 0.000 0.658 78 V HN 0.639 nan 8.190 nan 0.000 0.452 79 E N 0.564 120.684 120.200 -0.134 0.000 2.106 79 E HA -0.241 4.108 4.350 -0.001 0.000 0.192 79 E C 2.224 178.755 176.600 -0.115 0.000 0.984 79 E CA 1.463 57.802 56.400 -0.102 0.000 0.806 79 E CB -0.133 29.509 29.700 -0.097 0.000 0.750 79 E HN 0.426 nan 8.360 nan 0.000 0.458 80 R N -1.325 119.057 120.500 -0.196 0.000 2.066 80 R HA -0.006 4.334 4.340 -0.001 0.000 0.224 80 R C 1.051 177.186 176.300 -0.275 0.000 1.122 80 R CA 1.636 57.555 56.100 -0.302 0.000 0.974 80 R CB -0.259 29.765 30.300 -0.460 0.000 0.871 80 R HN 0.278 nan 8.270 nan 0.000 0.435 81 Y N -1.556 118.742 120.300 -0.004 0.000 2.432 81 Y HA 0.502 5.051 4.550 -0.002 0.000 0.252 81 Y C 0.762 176.653 175.900 -0.016 0.000 1.097 81 Y CA 0.043 58.148 58.100 0.009 0.000 1.250 81 Y CB 0.947 39.429 38.460 0.037 0.000 1.245 81 Y HN 0.313 nan 8.280 nan 0.000 0.522 82 G N 0.913 109.767 108.800 0.090 0.000 2.549 82 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.404 82 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.404 82 G C -2.804 172.107 174.900 0.018 0.000 1.292 82 G CA -1.083 44.041 45.100 0.039 0.000 0.935 82 G HN -0.095 nan 8.290 nan 0.000 0.512 83 P HA 0.300 nan 4.420 nan 0.000 0.264 83 P C 0.392 177.692 177.300 0.001 0.000 1.179 83 P CA 0.422 63.517 63.100 -0.007 0.000 0.763 83 P CB 1.085 32.781 31.700 -0.007 0.000 0.806 84 V N 2.956 122.865 119.914 -0.008 0.000 2.530 84 V HA 0.082 4.202 4.120 -0.001 0.000 0.282 84 V C 0.892 176.985 176.094 -0.001 0.000 1.048 84 V CA 0.322 62.623 62.300 0.001 0.000 0.997 84 V CB 0.358 32.178 31.823 -0.006 0.000 0.987 84 V HN 0.476 nan 8.190 nan 0.000 0.477 85 D N 4.131 124.532 120.400 0.000 0.000 2.259 85 D HA 0.114 4.753 4.640 -0.001 0.000 0.216 85 D C 0.131 176.428 176.300 -0.006 0.000 0.961 85 D CA 1.043 55.039 54.000 -0.006 0.000 0.878 85 D CB 0.833 41.626 40.800 -0.012 0.000 1.009 85 D HN 0.442 nan 8.370 nan 0.000 0.490 86 V N 2.291 122.205 119.914 0.000 0.000 2.487 86 V HA 0.314 4.434 4.120 -0.001 0.000 0.298 86 V C -0.373 175.730 176.094 0.015 0.000 1.028 86 V CA -0.668 61.634 62.300 0.002 0.000 0.860 86 V CB 2.848 34.670 31.823 -0.002 0.000 0.991 86 V HN 0.063 nan 8.190 nan 0.000 0.427 87 L N 5.998 127.231 121.223 0.016 0.000 2.305 87 L HA 0.677 5.017 4.340 -0.001 0.000 0.284 87 L C -1.144 175.742 176.870 0.028 0.000 1.013 87 L CA -0.497 54.358 54.840 0.025 0.000 0.819 87 L CB 1.820 43.893 42.059 0.024 0.000 1.227 87 L HN 0.454 nan 8.230 nan 0.000 0.417 88 V N 4.378 124.312 119.914 0.033 0.000 2.326 88 V HA 0.269 4.388 4.120 -0.001 0.000 0.281 88 V C -0.165 175.948 176.094 0.032 0.000 1.015 88 V CA -0.644 61.674 62.300 0.031 0.000 0.823 88 V CB 1.454 33.295 31.823 0.030 0.000 1.009 88 V HN 0.734 nan 8.190 nan 0.000 0.436 89 N N 3.671 122.390 118.700 0.031 0.000 2.439 89 N HA 0.209 4.948 4.740 -0.001 0.000 0.243 89 N C -0.068 175.454 175.510 0.020 0.000 1.088 89 N CA -0.113 52.951 53.050 0.023 0.000 0.940 89 N CB 0.250 38.750 38.487 0.021 0.000 1.180 89 N HN 0.643 nan 8.380 nan 0.000 0.505 90 N N 2.178 120.890 118.700 0.020 0.000 3.012 90 N HA 0.323 5.062 4.740 -0.001 0.000 0.270 90 N C 0.499 176.020 175.510 0.018 0.000 1.469 90 N CA -0.460 52.603 53.050 0.022 0.000 0.928 90 N CB 0.341 38.843 38.487 0.025 0.000 1.219 90 N HN 0.518 nan 8.380 nan 0.000 0.492 91 A N 1.724 124.551 122.820 0.011 0.000 2.546 91 A HA 0.263 4.582 4.320 -0.001 0.000 0.190 91 A C 1.230 178.827 177.584 0.021 0.000 1.102 91 A CA 1.385 53.426 52.037 0.007 0.000 0.909 91 A CB -1.156 17.841 19.000 -0.005 0.000 0.818 91 A HN 1.127 nan 8.150 nan 0.000 0.557 92 G N -2.496 106.327 108.800 0.038 0.000 2.756 92 G HA2 0.119 4.078 3.960 -0.001 0.000 0.151 92 G HA3 0.119 4.078 3.960 -0.001 0.000 0.151 92 G C -0.330 174.599 174.900 0.048 0.000 1.071 92 G CA 0.144 45.272 45.100 0.047 0.000 0.881 92 G HN 0.669 nan 8.290 nan 0.000 0.517 93 R N 0.982 121.534 120.500 0.086 0.000 2.539 93 R HA 0.410 4.750 4.340 -0.001 0.000 0.295 93 R C -2.738 173.643 176.300 0.135 0.000 1.138 93 R CA -1.315 54.830 56.100 0.074 0.000 0.936 93 R CB 2.786 33.112 30.300 0.044 0.000 1.182 93 R HN 0.316 nan 8.270 nan 0.000 0.459 94 P HA 0.480 nan 4.420 nan 0.000 0.277 94 P C -0.528 176.766 177.300 -0.010 0.000 1.271 94 P CA -0.277 62.766 63.100 -0.097 0.000 0.795 94 P CB 1.395 32.973 31.700 -0.204 0.000 1.101 95 G N -1.753 107.028 108.800 -0.033 0.000 2.405 95 G HA2 0.531 4.491 3.960 -0.001 0.000 0.312 95 G HA3 0.531 4.491 3.960 -0.001 0.000 0.312 95 G C -0.957 173.973 174.900 0.049 0.000 1.579 95 G CA 0.103 45.218 45.100 0.024 0.000 0.933 95 G HN 0.786 nan 8.290 nan 0.000 0.628 96 G N -0.703 108.120 108.800 0.039 0.000 2.435 96 G HA2 1.058 5.017 3.960 -0.001 0.000 0.296 96 G HA3 1.058 5.017 3.960 -0.001 0.000 0.296 96 G C 0.106 175.038 174.900 0.053 0.000 1.240 96 G CA 0.931 46.075 45.100 0.075 0.000 0.872 96 G HN 2.594 nan 8.290 nan 0.000 0.480 97 G N -1.827 107.009 108.800 0.060 0.000 2.343 97 G HA2 0.501 4.461 3.960 -0.001 0.000 0.465 97 G HA3 0.501 4.461 3.960 -0.001 0.000 0.465 97 G C 0.088 175.004 174.900 0.027 0.000 1.282 97 G CA 0.507 45.595 45.100 -0.021 0.000 0.996 97 G HN 2.249 nan 8.290 nan 0.000 0.521 98 A N 0.027 122.822 122.820 -0.042 0.000 2.537 98 A HA 0.519 4.839 4.320 -0.001 0.000 0.260 98 A C 1.734 179.381 177.584 0.105 0.000 1.082 98 A CA 1.562 53.636 52.037 0.061 0.000 0.765 98 A CB -0.247 18.759 19.000 0.010 0.000 1.019 98 A HN 1.608 nan 8.150 nan 0.000 0.507 99 T N 2.941 117.587 114.554 0.153 0.000 2.737 99 T HA -0.194 4.155 4.350 -0.001 0.000 0.269 99 T C 2.061 176.802 174.700 0.068 0.000 1.040 99 T CA 2.087 64.261 62.100 0.123 0.000 1.142 99 T CB -0.173 68.767 68.868 0.119 0.000 0.861 99 T HN 0.924 nan 8.240 nan 0.000 0.456 100 A N 0.893 123.745 122.820 0.053 0.000 2.168 100 A HA -0.003 4.317 4.320 -0.001 0.000 0.215 100 A C 1.996 179.592 177.584 0.020 0.000 1.152 100 A CA 0.858 52.909 52.037 0.024 0.000 0.716 100 A CB -0.035 18.979 19.000 0.023 0.000 0.794 100 A HN 0.280 nan 8.150 nan 0.000 0.465 101 E N -1.209 119.009 120.200 0.030 0.000 2.526 101 E HA 0.183 4.533 4.350 -0.001 0.000 0.208 101 E C -0.231 176.389 176.600 0.033 0.000 0.997 101 E CA -0.361 56.053 56.400 0.023 0.000 0.961 101 E CB 0.020 29.729 29.700 0.015 0.000 1.030 101 E HN 0.481 nan 8.360 nan 0.000 0.483 102 L N 1.981 123.236 121.223 0.053 0.000 2.513 102 L HA 0.102 4.442 4.340 -0.001 0.000 0.272 102 L C 0.168 177.083 176.870 0.075 0.000 1.187 102 L CA 0.012 54.900 54.840 0.080 0.000 0.895 102 L CB 0.516 42.655 42.059 0.134 0.000 1.147 102 L HN -0.023 nan 8.230 nan 0.000 0.483 103 A N 3.707 126.573 122.820 0.076 0.000 2.511 103 A HA 0.020 4.340 4.320 -0.001 0.000 0.242 103 A C 1.022 178.668 177.584 0.103 0.000 1.069 103 A CA 0.244 52.323 52.037 0.070 0.000 0.763 103 A CB 0.077 19.113 19.000 0.060 0.000 1.001 103 A HN 0.949 nan 8.150 nan 0.000 0.498 104 D N 0.845 121.292 120.400 0.077 0.000 2.123 104 D HA -0.174 4.465 4.640 -0.001 0.000 0.196 104 D C 1.611 178.002 176.300 0.152 0.000 0.992 104 D CA 1.919 55.975 54.000 0.094 0.000 0.833 104 D CB 0.211 41.038 40.800 0.045 0.000 0.954 104 D HN 0.618 nan 8.370 nan 0.000 0.455 105 E N 0.027 120.292 120.200 0.107 0.000 2.110 105 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 105 E C 2.255 178.921 176.600 0.110 0.000 0.988 105 E CA 0.221 56.681 56.400 0.099 0.000 0.804 105 E CB -0.339 29.400 29.700 0.064 0.000 0.745 105 E HN 0.418 nan 8.360 nan 0.000 0.458 106 L N 0.215 121.509 121.223 0.117 0.000 2.017 106 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 106 L C 2.425 179.375 176.870 0.133 0.000 1.073 106 L CA 1.365 56.268 54.840 0.105 0.000 0.745 106 L CB -0.459 41.662 42.059 0.104 0.000 0.894 106 L HN 0.378 nan 8.230 nan 0.000 0.432 107 W N 0.849 122.166 121.300 0.028 0.000 2.335 107 W HA -0.245 4.415 4.660 -0.001 0.000 0.311 107 W C 2.175 178.710 176.519 0.026 0.000 1.213 107 W CA 1.432 58.795 57.345 0.030 0.000 1.274 107 W CB -0.483 28.992 29.460 0.025 0.000 1.148 107 W HN 0.160 nan 8.180 nan 0.000 0.498 108 L N 0.413 121.781 121.223 0.243 0.000 2.046 108 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 108 L C 2.256 179.127 176.870 0.003 0.000 1.077 108 L CA 2.109 57.029 54.840 0.134 0.000 0.747 108 L CB -1.140 41.013 42.059 0.156 0.000 0.896 108 L HN -0.081 nan 8.230 nan 0.000 0.432 109 D N -0.477 119.929 120.400 0.010 0.000 2.178 109 D HA -0.136 4.504 4.640 -0.001 0.000 0.202 109 D C 2.116 178.385 176.300 -0.052 0.000 0.974 109 D CA 0.664 54.657 54.000 -0.011 0.000 0.841 109 D CB 0.299 41.105 40.800 0.010 0.000 0.953 109 D HN -0.011 nan 8.370 nan 0.000 0.478 110 V N -0.339 119.518 119.914 -0.095 0.000 2.453 110 V HA -0.154 3.966 4.120 -0.001 0.000 0.247 110 V C 2.417 178.392 176.094 -0.199 0.000 1.048 110 V CA 0.988 63.214 62.300 -0.124 0.000 1.049 110 V CB -0.086 31.655 31.823 -0.137 0.000 0.672 110 V HN 0.157 nan 8.190 nan 0.000 0.457 111 V N 0.064 119.794 119.914 -0.306 0.000 2.379 111 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 111 V C 2.464 178.471 176.094 -0.145 0.000 1.044 111 V CA 2.162 64.287 62.300 -0.292 0.000 1.036 111 V CB -0.469 31.132 31.823 -0.370 0.000 0.664 111 V HN 0.631 nan 8.190 nan 0.000 0.453 112 E N 0.255 120.399 120.200 -0.094 0.000 2.106 112 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 112 E C 2.136 178.710 176.600 -0.043 0.000 0.984 112 E CA 1.977 58.351 56.400 -0.043 0.000 0.806 112 E CB -0.210 29.480 29.700 -0.015 0.000 0.750 112 E HN 0.589 nan 8.360 nan 0.000 0.458 113 T N 0.436 114.960 114.554 -0.051 0.000 2.770 113 T HA -0.026 4.324 4.350 -0.001 0.000 0.258 113 T C 1.425 176.094 174.700 -0.053 0.000 1.039 113 T CA 1.198 63.274 62.100 -0.039 0.000 1.143 113 T CB -0.248 68.605 68.868 -0.025 0.000 0.866 113 T HN 0.154 nan 8.240 nan 0.000 0.428 114 N N 0.772 119.427 118.700 -0.075 0.000 2.250 114 N HA 0.160 4.900 4.740 -0.001 0.000 0.181 114 N C 1.643 177.086 175.510 -0.112 0.000 1.017 114 N CA 0.481 53.476 53.050 -0.092 0.000 0.866 114 N CB -0.156 38.257 38.487 -0.125 0.000 0.985 114 N HN 0.256 nan 8.380 nan 0.000 0.429 115 L N 0.039 121.189 121.223 -0.122 0.000 2.379 115 L HA 0.051 4.390 4.340 -0.001 0.000 0.190 115 L C 1.568 178.362 176.870 -0.127 0.000 1.111 115 L CA 0.822 55.584 54.840 -0.130 0.000 0.820 115 L CB -0.576 41.409 42.059 -0.122 0.000 1.046 115 L HN 0.033 nan 8.230 nan 0.000 0.485 116 T N -0.109 114.401 114.554 -0.074 0.000 2.803 116 T HA -0.140 4.210 4.350 -0.001 0.000 0.269 116 T C 1.574 176.277 174.700 0.005 0.000 1.052 116 T CA 1.235 63.337 62.100 0.003 0.000 1.136 116 T CB -0.564 68.317 68.868 0.022 0.000 0.864 116 T HN 0.595 nan 8.240 nan 0.000 0.467 117 G N 0.625 109.397 108.800 -0.046 0.000 2.418 117 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.217 117 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.217 117 G C 1.709 176.551 174.900 -0.096 0.000 1.158 117 G CA 0.783 45.849 45.100 -0.058 0.000 0.771 117 G HN 0.447 nan 8.290 nan 0.000 0.545 118 V N 0.225 120.059 119.914 -0.133 0.000 2.515 118 V HA -0.037 4.082 4.120 -0.001 0.000 0.250 118 V C 2.298 178.218 176.094 -0.290 0.000 1.058 118 V CA 2.068 64.264 62.300 -0.174 0.000 1.064 118 V CB -0.430 31.287 31.823 -0.176 0.000 0.675 118 V HN 0.370 nan 8.190 nan 0.000 0.461 119 F N 1.695 121.312 119.950 -0.555 0.000 2.084 119 F HA -0.093 4.434 4.527 -0.001 0.000 0.296 119 F C 2.420 178.111 175.800 -0.181 0.000 1.111 119 F CA 2.050 59.704 58.000 -0.577 0.000 1.224 119 F CB -0.567 38.133 39.000 -0.500 0.000 0.991 119 F HN 0.040 nan 8.300 nan 0.000 0.471 120 R N 0.121 120.289 120.500 -0.553 0.000 2.083 120 R HA -0.133 4.206 4.340 -0.001 0.000 0.237 120 R C 2.191 178.280 176.300 -0.352 0.000 1.137 120 R CA 1.846 57.613 56.100 -0.554 0.000 0.951 120 R CB -0.876 29.287 30.300 -0.228 0.000 0.851 120 R HN 0.291 nan 8.270 nan 0.000 0.434 121 V N 0.806 120.593 119.914 -0.212 0.000 2.307 121 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 121 V C 2.606 178.633 176.094 -0.111 0.000 1.045 121 V CA 2.269 64.492 62.300 -0.128 0.000 1.024 121 V CB -0.844 30.936 31.823 -0.071 0.000 0.651 121 V HN 0.590 nan 8.190 nan 0.000 0.449 122 T N -1.051 113.448 114.554 -0.091 0.000 2.746 122 T HA -0.301 4.048 4.350 -0.001 0.000 0.267 122 T C 1.876 176.555 174.700 -0.035 0.000 1.039 122 T CA 1.863 63.965 62.100 0.002 0.000 1.142 122 T CB -0.346 68.624 68.868 0.171 0.000 0.866 122 T HN 0.481 nan 8.240 nan 0.000 0.444 123 K N 0.713 121.016 120.400 -0.163 0.000 2.009 123 K HA -0.245 4.075 4.320 -0.001 0.000 0.210 123 K C 2.670 179.196 176.600 -0.124 0.000 1.049 123 K CA 1.817 57.996 56.287 -0.180 0.000 0.929 123 K CB -0.284 31.933 32.500 -0.471 0.000 0.714 123 K HN 0.300 nan 8.250 nan 0.000 0.440 124 Q N 0.338 120.048 119.800 -0.150 0.000 2.096 124 Q HA -0.111 4.228 4.340 -0.001 0.000 0.204 124 Q C 1.942 177.901 176.000 -0.069 0.000 0.982 124 Q CA 1.625 57.367 55.803 -0.102 0.000 0.850 124 Q CB -0.015 28.660 28.738 -0.105 0.000 0.901 124 Q HN 0.213 nan 8.270 nan 0.000 0.422 125 V N 0.080 119.959 119.914 -0.058 0.000 2.358 125 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 125 V C 2.115 178.193 176.094 -0.026 0.000 1.047 125 V CA 1.498 63.775 62.300 -0.038 0.000 1.035 125 V CB -0.513 31.296 31.823 -0.022 0.000 0.658 125 V HN 0.369 nan 8.190 nan 0.000 0.452 126 L N -0.800 120.412 121.223 -0.019 0.000 2.046 126 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 126 L C 2.603 179.465 176.870 -0.013 0.000 1.077 126 L CA 1.417 56.252 54.840 -0.008 0.000 0.747 126 L CB -0.563 41.500 42.059 0.008 0.000 0.896 126 L HN 0.286 nan 8.230 nan 0.000 0.432 127 K N 0.162 120.550 120.400 -0.021 0.000 2.074 127 K HA 0.105 4.425 4.320 -0.001 0.000 0.214 127 K C 2.106 178.690 176.600 -0.026 0.000 1.029 127 K CA 1.112 57.386 56.287 -0.020 0.000 0.966 127 K CB -0.961 31.526 32.500 -0.022 0.000 0.945 127 K HN 0.080 nan 8.250 nan 0.000 0.453 128 A N 1.271 124.071 122.820 -0.035 0.000 2.032 128 A HA -0.119 4.201 4.320 -0.001 0.000 0.221 128 A C 2.230 179.788 177.584 -0.044 0.000 1.165 128 A CA 2.254 54.267 52.037 -0.040 0.000 0.645 128 A CB -1.227 17.745 19.000 -0.047 0.000 0.807 128 A HN 0.512 nan 8.150 nan 0.000 0.453 129 G N -1.368 107.406 108.800 -0.044 0.000 2.679 129 G HA2 0.313 4.273 3.960 -0.001 0.000 0.212 129 G HA3 0.313 4.273 3.960 -0.001 0.000 0.212 129 G C 1.149 176.031 174.900 -0.031 0.000 1.137 129 G CA 0.564 45.638 45.100 -0.044 0.000 0.787 129 G HN 1.673 nan 8.290 nan 0.000 0.534 130 G N -0.172 108.613 108.800 -0.025 0.000 2.333 130 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.296 130 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.296 130 G C 0.635 175.527 174.900 -0.014 0.000 1.059 130 G CA 0.769 45.858 45.100 -0.018 0.000 1.050 130 G HN 0.516 nan 8.290 nan 0.000 0.508 131 M N -0.537 119.055 119.600 -0.013 0.000 2.730 131 M HA 0.333 4.812 4.480 -0.001 0.000 0.258 131 M C 2.133 178.428 176.300 -0.009 0.000 1.279 131 M CA 0.153 55.447 55.300 -0.010 0.000 1.183 131 M CB -0.074 32.521 32.600 -0.008 0.000 1.291 131 M HN 0.273 nan 8.290 nan 0.000 0.518 132 L N 1.120 122.338 121.223 -0.007 0.000 2.093 132 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 132 L C 2.017 178.883 176.870 -0.006 0.000 1.085 132 L CA 2.088 56.924 54.840 -0.006 0.000 0.755 132 L CB -0.961 41.097 42.059 -0.002 0.000 0.904 132 L HN 0.513 nan 8.230 nan 0.000 0.435 133 E N -0.256 119.940 120.200 -0.007 0.000 2.150 133 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 133 E C 2.003 178.598 176.600 -0.007 0.000 0.985 133 E CA 0.837 57.233 56.400 -0.006 0.000 0.814 133 E CB 0.108 29.804 29.700 -0.007 0.000 0.752 133 E HN 0.454 nan 8.360 nan 0.000 0.466 134 R N -1.129 119.367 120.500 -0.008 0.000 2.276 134 R HA 0.069 4.409 4.340 -0.001 0.000 0.196 134 R C 1.653 177.948 176.300 -0.008 0.000 0.961 134 R CA 0.527 56.623 56.100 -0.008 0.000 1.024 134 R CB 0.335 30.630 30.300 -0.008 0.000 0.940 134 R HN 0.342 nan 8.270 nan 0.000 0.480 135 G N 0.899 109.694 108.800 -0.009 0.000 2.322 135 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.264 135 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.264 135 G C 0.446 175.339 174.900 -0.012 0.000 0.992 135 G CA 1.212 46.306 45.100 -0.010 0.000 0.624 135 G HN 0.448 nan 8.290 nan 0.000 0.543 136 T N -0.307 114.239 114.554 -0.012 0.000 2.927 136 T HA 0.768 5.118 4.350 -0.001 0.000 0.281 136 T C 0.365 175.056 174.700 -0.015 0.000 0.998 136 T CA 1.095 63.186 62.100 -0.015 0.000 1.019 136 T CB 1.386 70.246 68.868 -0.014 0.000 1.061 136 T HN 2.117 nan 8.240 nan 0.000 0.518 137 G N 1.368 110.157 108.800 -0.019 0.000 2.353 137 G HA2 0.412 4.372 3.960 -0.001 0.000 0.308 137 G HA3 0.412 4.372 3.960 -0.001 0.000 0.308 137 G C -1.748 173.139 174.900 -0.023 0.000 1.418 137 G CA -1.003 44.086 45.100 -0.018 0.000 0.966 137 G HN 0.778 nan 8.290 nan 0.000 0.638 138 R N -0.403 120.085 120.500 -0.020 0.000 2.510 138 R HA 0.668 5.007 4.340 -0.001 0.000 0.287 138 R C -0.970 175.323 176.300 -0.011 0.000 1.084 138 R CA -0.624 55.461 56.100 -0.025 0.000 0.934 138 R CB 1.300 31.578 30.300 -0.037 0.000 1.201 138 R HN 0.545 nan 8.270 nan 0.000 0.431 139 I N 4.523 125.090 120.570 -0.005 0.000 2.389 139 I HA 0.427 4.597 4.170 -0.001 0.000 0.288 139 I C -0.730 175.398 176.117 0.018 0.000 0.999 139 I CA -1.102 60.207 61.300 0.016 0.000 1.129 139 I CB 2.047 40.068 38.000 0.034 0.000 1.288 139 I HN 0.218 nan 8.210 nan 0.000 0.444 140 V N 5.853 125.782 119.914 0.024 0.000 2.409 140 V HA 0.365 4.485 4.120 -0.001 0.000 0.290 140 V C -0.411 175.706 176.094 0.038 0.000 1.017 140 V CA -0.812 61.503 62.300 0.024 0.000 0.841 140 V CB 1.493 33.323 31.823 0.012 0.000 1.003 140 V HN 0.630 nan 8.190 nan 0.000 0.426 141 N N 4.877 123.606 118.700 0.048 0.000 2.426 141 N HA 0.453 5.192 4.740 -0.001 0.000 0.275 141 N C -0.620 174.908 175.510 0.030 0.000 1.019 141 N CA -0.570 52.510 53.050 0.051 0.000 0.941 141 N CB 2.194 40.733 38.487 0.086 0.000 1.123 141 N HN 0.410 nan 8.380 nan 0.000 0.486 142 I N 2.056 122.640 120.570 0.023 0.000 2.308 142 I HA 0.186 4.356 4.170 -0.001 0.000 0.293 142 I C 1.143 177.263 176.117 0.005 0.000 1.078 142 I CA -0.244 61.067 61.300 0.020 0.000 1.292 142 I CB -0.234 37.783 38.000 0.028 0.000 1.423 142 I HN 0.496 nan 8.210 nan 0.000 0.493 143 A N 5.273 128.088 122.820 -0.008 0.000 3.563 143 A HA 0.771 5.090 4.320 -0.001 0.000 0.195 143 A C 0.475 178.042 177.584 -0.028 0.000 1.891 143 A CA 0.175 52.185 52.037 -0.045 0.000 1.864 143 A CB 0.593 19.554 19.000 -0.065 0.000 1.323 143 A HN 0.634 nan 8.150 nan 0.000 0.390 144 S N -3.935 111.741 115.700 -0.040 0.000 2.710 144 S HA 0.288 4.757 4.470 -0.001 0.000 0.274 144 S C 0.458 175.046 174.600 -0.019 0.000 1.029 144 S CA 0.659 58.875 58.200 0.026 0.000 0.864 144 S CB -0.065 63.199 63.200 0.106 0.000 1.103 144 S HN 1.408 nan 8.310 nan 0.000 0.460 145 T N 0.217 114.785 114.554 0.022 0.000 2.962 145 T HA 0.128 4.477 4.350 -0.001 0.000 0.270 145 T C 1.859 176.563 174.700 0.005 0.000 1.088 145 T CA 1.446 63.525 62.100 -0.034 0.000 1.127 145 T CB -0.850 68.003 68.868 -0.024 0.000 0.883 145 T HN 1.110 nan 8.240 nan 0.000 0.493 146 G N 0.689 109.552 108.800 0.104 0.000 2.776 146 G HA2 0.276 4.235 3.960 -0.001 0.000 0.209 146 G HA3 0.276 4.235 3.960 -0.001 0.000 0.209 146 G C 1.304 176.252 174.900 0.081 0.000 1.145 146 G CA 0.211 45.416 45.100 0.175 0.000 0.791 146 G HN 0.631 nan 8.290 nan 0.000 0.530 147 G N -0.486 108.237 108.800 -0.129 0.000 3.088 147 G HA2 0.210 4.169 3.960 -0.001 0.000 0.217 147 G HA3 0.210 4.169 3.960 -0.001 0.000 0.217 147 G C 1.295 175.623 174.900 -0.953 0.000 1.159 147 G CA 0.068 44.939 45.100 -0.383 0.000 0.760 147 G HN 0.431 nan 8.290 nan 0.000 0.550 148 K N -1.114 118.946 120.400 -0.567 0.000 2.511 148 K HA 0.205 4.524 4.320 -0.001 0.000 0.206 148 K C 0.332 177.017 176.600 0.143 0.000 1.333 148 K CA 0.210 56.255 56.287 -0.403 0.000 0.957 148 K CB 0.760 32.932 32.500 -0.546 0.000 1.172 148 K HN 0.252 nan 8.250 nan 0.000 0.547 149 Q N -0.526 119.409 119.800 0.226 0.000 2.451 149 Q HA 0.416 4.756 4.340 -0.001 0.000 0.281 149 Q C -0.495 175.690 176.000 0.310 0.000 1.099 149 Q CA -1.046 54.938 55.803 0.302 0.000 0.806 149 Q CB 2.010 30.858 28.738 0.183 0.000 1.419 149 Q HN 0.106 nan 8.270 nan 0.000 0.427 150 G N 0.155 109.081 108.800 0.210 0.000 2.483 150 G HA2 0.409 4.368 3.960 -0.001 0.000 0.248 150 G HA3 0.409 4.368 3.960 -0.001 0.000 0.248 150 G C -0.693 174.295 174.900 0.146 0.000 1.248 150 G CA -0.241 44.947 45.100 0.147 0.000 0.838 150 G HN 0.288 nan 8.290 nan 0.000 0.566 151 V N 3.117 123.124 119.914 0.154 0.000 2.349 151 V HA 0.178 4.297 4.120 -0.001 0.000 0.284 151 V C 0.530 176.688 176.094 0.107 0.000 1.014 151 V CA -0.858 61.534 62.300 0.153 0.000 0.826 151 V CB 1.236 33.189 31.823 0.217 0.000 1.009 151 V HN 0.695 nan 8.190 nan 0.000 0.431 152 V N 6.685 126.627 119.914 0.045 0.000 2.584 152 V HA 0.060 4.180 4.120 -0.001 0.000 0.303 152 V C 1.124 177.215 176.094 -0.004 0.000 1.035 152 V CA 1.204 63.462 62.300 -0.070 0.000 1.172 152 V CB -1.012 30.706 31.823 -0.175 0.000 0.896 152 V HN 1.139 nan 8.190 nan 0.000 0.486 153 H N 2.415 121.537 119.070 0.087 0.000 2.992 153 H HA -0.184 4.372 4.556 -0.001 0.000 0.266 153 H C 0.581 175.956 175.328 0.077 0.000 1.200 153 H CA 0.541 56.636 56.048 0.077 0.000 1.135 153 H CB -1.315 28.485 29.762 0.063 0.000 1.282 153 H HN 1.070 nan 8.280 nan 0.000 0.351 154 A N -0.194 122.746 122.820 0.199 0.000 2.843 154 A HA 0.736 5.056 4.320 -0.001 0.000 0.248 154 A C 1.409 179.125 177.584 0.220 0.000 0.904 154 A CA 0.471 52.622 52.037 0.190 0.000 1.091 154 A CB 0.030 19.131 19.000 0.168 0.000 1.208 154 A HN 0.453 nan 8.150 nan 0.000 0.476 155 A N 2.108 125.058 122.820 0.216 0.000 1.873 155 A HA -0.041 4.278 4.320 -0.001 0.000 0.218 155 A C 0.436 178.157 177.584 0.228 0.000 1.193 155 A CA 2.275 54.458 52.037 0.243 0.000 0.629 155 A CB -1.223 17.954 19.000 0.295 0.000 0.826 155 A HN 0.476 nan 8.150 nan 0.000 0.447 156 P HA -0.186 nan 4.420 nan 0.000 0.217 156 P C 1.503 178.695 177.300 -0.181 0.000 1.150 156 P CA 1.448 64.405 63.100 -0.238 0.000 0.832 156 P CB -0.246 31.357 31.700 -0.162 0.000 0.787 157 Y N 1.121 121.368 120.300 -0.088 0.000 2.145 157 Y HA -0.135 4.414 4.550 -0.001 0.000 0.286 157 Y C 2.825 178.720 175.900 -0.008 0.000 1.145 157 Y CA 1.947 60.015 58.100 -0.054 0.000 1.148 157 Y CB -0.896 37.562 38.460 -0.003 0.000 0.981 157 Y HN -0.119 nan 8.280 nan 0.000 0.507 158 S N -0.252 115.507 115.700 0.097 0.000 2.368 158 S HA -0.182 4.288 4.470 -0.001 0.000 0.225 158 S C 2.218 176.851 174.600 0.055 0.000 1.030 158 S CA 1.045 59.306 58.200 0.101 0.000 0.999 158 S CB -0.765 62.536 63.200 0.168 0.000 0.844 158 S HN 0.644 nan 8.310 nan 0.000 0.459 159 A N 0.730 123.537 122.820 -0.023 0.000 1.877 159 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 159 A C 2.369 179.904 177.584 -0.083 0.000 1.186 159 A CA 2.086 54.101 52.037 -0.037 0.000 0.620 159 A CB -1.183 17.794 19.000 -0.039 0.000 0.822 159 A HN 0.489 nan 8.150 nan 0.000 0.443 160 S N -0.081 115.488 115.700 -0.219 0.000 2.359 160 S HA -0.179 4.291 4.470 -0.001 0.000 0.222 160 S C 2.104 176.599 174.600 -0.176 0.000 1.038 160 S CA 1.672 59.734 58.200 -0.231 0.000 1.051 160 S CB -0.247 62.774 63.200 -0.298 0.000 0.944 160 S HN 0.498 nan 8.310 nan 0.000 0.433 161 K N 0.813 121.063 120.400 -0.251 0.000 2.057 161 K HA -0.031 4.289 4.320 -0.001 0.000 0.207 161 K C 1.915 178.461 176.600 -0.090 0.000 1.049 161 K CA 1.194 57.347 56.287 -0.222 0.000 0.931 161 K CB -0.872 31.409 32.500 -0.367 0.000 0.714 161 K HN 0.569 nan 8.250 nan 0.000 0.440 162 H N -0.104 118.909 119.070 -0.094 0.000 2.352 162 H HA -0.088 4.467 4.556 -0.001 0.000 0.299 162 H C 2.079 177.405 175.328 -0.003 0.000 1.097 162 H CA 1.619 57.653 56.048 -0.024 0.000 1.311 162 H CB -0.009 29.757 29.762 0.006 0.000 1.377 162 H HN 0.347 nan 8.280 nan 0.000 0.504 163 G N 0.291 109.152 108.800 0.101 0.000 2.440 163 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.218 163 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.218 163 G C 1.940 176.889 174.900 0.082 0.000 1.154 163 G CA 1.005 46.148 45.100 0.071 0.000 0.767 163 G HN 0.252 nan 8.290 nan 0.000 0.552 164 V N 0.430 120.363 119.914 0.032 0.000 2.332 164 V HA -0.183 3.937 4.120 -0.001 0.000 0.248 164 V C 3.031 179.194 176.094 0.116 0.000 1.055 164 V CA 1.536 63.877 62.300 0.067 0.000 1.038 164 V CB -0.320 31.498 31.823 -0.008 0.000 0.651 164 V HN 0.257 nan 8.190 nan 0.000 0.450 165 V N 0.680 120.617 119.914 0.039 0.000 2.358 165 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 165 V C 2.611 178.739 176.094 0.057 0.000 1.047 165 V CA 2.162 64.473 62.300 0.017 0.000 1.035 165 V CB -1.310 30.474 31.823 -0.065 0.000 0.658 165 V HN 0.608 nan 8.190 nan 0.000 0.452 166 G N -0.886 107.965 108.800 0.084 0.000 2.421 166 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.216 166 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.216 166 G C 1.599 176.560 174.900 0.101 0.000 1.171 166 G CA 1.024 46.177 45.100 0.088 0.000 0.775 166 G HN 0.500 nan 8.290 nan 0.000 0.543 167 F N 2.047 122.004 119.950 0.010 0.000 2.126 167 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 167 F C 2.833 178.646 175.800 0.023 0.000 1.096 167 F CA 2.140 60.151 58.000 0.019 0.000 1.255 167 F CB -0.358 38.661 39.000 0.032 0.000 0.997 167 F HN 0.114 nan 8.300 nan 0.000 0.479 168 T N 0.712 115.305 114.554 0.066 0.000 2.684 168 T HA -0.215 4.135 4.350 -0.001 0.000 0.267 168 T C 1.893 176.527 174.700 -0.109 0.000 1.036 168 T CA 1.904 63.983 62.100 -0.035 0.000 1.148 168 T CB -0.270 68.626 68.868 0.047 0.000 0.863 168 T HN 0.265 nan 8.240 nan 0.000 0.436 169 K N 1.033 121.397 120.400 -0.060 0.000 2.057 169 K HA 0.024 4.344 4.320 -0.001 0.000 0.207 169 K C 2.692 179.238 176.600 -0.091 0.000 1.049 169 K CA 1.197 57.451 56.287 -0.055 0.000 0.931 169 K CB -0.301 32.190 32.500 -0.016 0.000 0.714 169 K HN 0.282 nan 8.250 nan 0.000 0.440 170 A N 1.597 124.343 122.820 -0.123 0.000 1.877 170 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 170 A C 2.111 179.577 177.584 -0.197 0.000 1.186 170 A CA 1.123 53.077 52.037 -0.138 0.000 0.620 170 A CB -0.603 18.319 19.000 -0.129 0.000 0.822 170 A HN 0.213 nan 8.150 nan 0.000 0.443 171 L N -0.748 120.266 121.223 -0.348 0.000 2.027 171 L HA -0.111 4.229 4.340 -0.001 0.000 0.206 171 L C 2.707 179.468 176.870 -0.180 0.000 1.074 171 L CA 1.589 56.230 54.840 -0.332 0.000 0.745 171 L CB -1.002 40.729 42.059 -0.547 0.000 0.898 171 L HN 0.492 nan 8.230 nan 0.000 0.433 172 G N 0.204 108.911 108.800 -0.154 0.000 2.491 172 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.218 172 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.218 172 G C 1.562 176.421 174.900 -0.068 0.000 1.180 172 G CA 0.997 46.044 45.100 -0.090 0.000 0.774 172 G HN 0.351 nan 8.290 nan 0.000 0.562 173 L N 0.204 121.388 121.223 -0.066 0.000 2.083 173 L HA -0.033 4.307 4.340 -0.001 0.000 0.209 173 L C 2.758 179.600 176.870 -0.046 0.000 1.083 173 L CA 1.464 56.276 54.840 -0.047 0.000 0.752 173 L CB -0.388 41.647 42.059 -0.040 0.000 0.899 173 L HN 0.406 nan 8.230 nan 0.000 0.433 174 E N 0.886 121.050 120.200 -0.060 0.000 2.153 174 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 174 E C 1.741 178.318 176.600 -0.039 0.000 0.988 174 E CA 0.992 57.362 56.400 -0.049 0.000 0.811 174 E CB 0.091 29.753 29.700 -0.062 0.000 0.746 174 E HN 0.524 nan 8.360 nan 0.000 0.466 175 L N -0.034 121.161 121.223 -0.046 0.000 2.769 175 L HA 0.349 4.688 4.340 -0.001 0.000 0.240 175 L C 1.960 178.812 176.870 -0.030 0.000 1.163 175 L CA 0.088 54.907 54.840 -0.035 0.000 0.962 175 L CB 0.412 42.449 42.059 -0.037 0.000 1.258 175 L HN 0.093 nan 8.230 nan 0.000 0.513 176 A N 0.789 123.590 122.820 -0.030 0.000 2.024 176 A HA -0.135 4.185 4.320 -0.001 0.000 0.220 176 A C 2.001 179.573 177.584 -0.020 0.000 1.164 176 A CA 1.316 53.338 52.037 -0.025 0.000 0.643 176 A CB -0.281 18.705 19.000 -0.023 0.000 0.806 176 A HN 0.444 nan 8.150 nan 0.000 0.451 177 R N -0.512 119.977 120.500 -0.018 0.000 2.694 177 R HA 0.117 4.457 4.340 -0.001 0.000 0.334 177 R C 0.861 177.153 176.300 -0.013 0.000 1.143 177 R CA 0.748 56.840 56.100 -0.014 0.000 1.073 177 R CB -0.007 30.286 30.300 -0.011 0.000 1.366 177 R HN 0.650 nan 8.270 nan 0.000 0.577 178 T N -5.049 109.495 114.554 -0.016 0.000 2.955 178 T HA 0.207 4.556 4.350 -0.001 0.000 0.251 178 T C 1.355 176.046 174.700 -0.015 0.000 1.002 178 T CA 0.611 62.702 62.100 -0.014 0.000 0.970 178 T CB 1.007 69.866 68.868 -0.014 0.000 1.091 178 T HN 0.288 nan 8.240 nan 0.000 0.495 179 G N 1.446 110.235 108.800 -0.018 0.000 2.179 179 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.220 179 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.220 179 G C -0.115 174.772 174.900 -0.023 0.000 0.990 179 G CA -0.160 44.928 45.100 -0.019 0.000 0.646 179 G HN 0.623 nan 8.290 nan 0.000 0.517 180 I N 2.491 123.048 120.570 -0.023 0.000 2.354 180 I HA 0.509 4.679 4.170 -0.001 0.000 0.292 180 I C 0.757 176.856 176.117 -0.030 0.000 0.989 180 I CA -0.322 60.963 61.300 -0.025 0.000 1.188 180 I CB 1.856 39.844 38.000 -0.020 0.000 1.342 180 I HN 0.239 nan 8.210 nan 0.000 0.457 181 T N 3.032 117.565 114.554 -0.035 0.000 2.925 181 T HA 0.751 5.101 4.350 -0.001 0.000 0.285 181 T C -0.537 174.142 174.700 -0.035 0.000 1.021 181 T CA -0.738 61.338 62.100 -0.040 0.000 1.042 181 T CB 2.023 70.861 68.868 -0.051 0.000 1.037 181 T HN 0.223 nan 8.240 nan 0.000 0.481 182 V N 2.638 122.530 119.914 -0.037 0.000 2.447 182 V HA 0.540 4.660 4.120 -0.001 0.000 0.292 182 V C -0.796 175.284 176.094 -0.023 0.000 1.021 182 V CA -0.834 61.449 62.300 -0.029 0.000 0.850 182 V CB 1.064 32.855 31.823 -0.054 0.000 1.005 182 V HN 1.042 nan 8.190 nan 0.000 0.426 183 N N 1.832 120.526 118.700 -0.009 0.000 2.571 183 N HA 0.906 5.646 4.740 -0.001 0.000 0.273 183 N C -0.919 174.599 175.510 0.012 0.000 1.340 183 N CA -0.617 52.431 53.050 -0.004 0.000 0.789 183 N CB 2.266 40.747 38.487 -0.010 0.000 1.514 183 N HN 0.846 nan 8.380 nan 0.000 0.499 184 A N 0.449 123.275 122.820 0.009 0.000 2.356 184 A HA 0.652 4.971 4.320 -0.001 0.000 0.310 184 A C -1.141 176.444 177.584 0.003 0.000 1.075 184 A CA -0.546 51.498 52.037 0.011 0.000 0.746 184 A CB 0.880 19.884 19.000 0.006 0.000 1.221 184 A HN 0.380 nan 8.150 nan 0.000 0.443 185 V N 1.278 121.198 119.914 0.009 0.000 2.407 185 V HA 0.274 4.394 4.120 -0.001 0.000 0.278 185 V C -0.312 175.781 176.094 -0.002 0.000 1.037 185 V CA -0.409 61.897 62.300 0.010 0.000 0.900 185 V CB 1.065 32.904 31.823 0.025 0.000 0.983 185 V HN 0.937 nan 8.190 nan 0.000 0.459 186 C N 7.563 126.853 119.300 -0.018 0.000 2.250 186 C HA 0.433 4.892 4.460 -0.001 0.000 0.319 186 C C -2.309 172.678 174.990 -0.005 0.000 1.124 186 C CA -1.482 57.519 59.018 -0.028 0.000 1.527 186 C CB 0.010 27.702 27.740 -0.079 0.000 2.001 186 C HN 0.634 nan 8.230 nan 0.000 0.435 187 P HA 0.318 nan 4.420 nan 0.000 0.275 187 P C 0.457 177.805 177.300 0.079 0.000 1.228 187 P CA 0.503 63.635 63.100 0.054 0.000 0.786 187 P CB 0.915 32.661 31.700 0.076 0.000 0.927 188 G N 1.443 110.286 108.800 0.071 0.000 3.329 188 G HA2 0.244 4.204 3.960 -0.001 0.000 0.180 188 G HA3 0.244 4.204 3.960 -0.001 0.000 0.180 188 G C -0.741 174.339 174.900 0.300 0.000 1.640 188 G CA -0.202 44.944 45.100 0.077 0.000 1.018 188 G HN 0.320 nan 8.290 nan 0.000 0.581 189 F N 1.279 121.245 119.950 0.027 0.000 2.439 189 F HA 0.456 4.983 4.527 -0.001 0.000 0.356 189 F C 0.615 176.518 175.800 0.172 0.000 1.161 189 F CA -1.363 56.687 58.000 0.082 0.000 1.151 189 F CB 0.428 39.432 39.000 0.008 0.000 1.222 189 F HN 0.066 nan 8.300 nan 0.000 0.558 190 V N 3.566 123.659 119.914 0.298 0.000 2.581 190 V HA 0.491 4.611 4.120 -0.001 0.000 0.303 190 V C -0.182 175.934 176.094 0.037 0.000 1.041 190 V CA -0.798 61.613 62.300 0.185 0.000 0.907 190 V CB 1.814 33.703 31.823 0.109 0.000 0.994 190 V HN 0.583 nan 8.190 nan 0.000 0.442 191 E N 4.363 124.533 120.200 -0.050 0.000 2.161 191 E HA 0.425 4.775 4.350 -0.001 0.000 0.263 191 E C 0.018 176.539 176.600 -0.133 0.000 1.185 191 E CA 0.767 57.016 56.400 -0.252 0.000 0.938 191 E CB -0.186 29.409 29.700 -0.174 0.000 1.023 191 E HN 1.114 nan 8.360 nan 0.000 0.433 192 T N 0.960 115.426 114.554 -0.147 0.000 2.731 192 T HA 0.422 4.772 4.350 -0.001 0.000 0.300 192 T C -2.103 172.542 174.700 -0.091 0.000 1.283 192 T CA -1.558 60.493 62.100 -0.083 0.000 1.005 192 T CB 1.227 70.067 68.868 -0.045 0.000 1.420 192 T HN 0.000 nan 8.240 nan 0.000 0.503 193 P HA -0.080 nan 4.420 nan 0.000 0.216 193 P C 1.787 179.051 177.300 -0.060 0.000 1.150 193 P CA 1.237 64.306 63.100 -0.051 0.000 0.843 193 P CB -0.077 31.603 31.700 -0.033 0.000 0.787 194 M N -1.312 118.249 119.600 -0.064 0.000 2.213 194 M HA -0.081 4.398 4.480 -0.001 0.000 0.263 194 M C 2.044 178.284 176.300 -0.100 0.000 1.062 194 M CA 1.675 56.929 55.300 -0.077 0.000 1.105 194 M CB -1.873 30.680 32.600 -0.078 0.000 1.385 194 M HN -0.090 nan 8.290 nan 0.000 0.417 195 A N -0.059 122.684 122.820 -0.129 0.000 1.968 195 A HA 0.122 4.441 4.320 -0.001 0.000 0.217 195 A C 2.429 179.934 177.584 -0.133 0.000 1.169 195 A CA 1.682 53.614 52.037 -0.175 0.000 0.638 195 A CB -0.699 18.081 19.000 -0.367 0.000 0.812 195 A HN 0.451 nan 8.150 nan 0.000 0.446 196 A N -0.663 122.093 122.820 -0.108 0.000 1.898 196 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 196 A C 2.456 180.038 177.584 -0.004 0.000 1.181 196 A CA 2.002 54.012 52.037 -0.044 0.000 0.620 196 A CB -0.986 17.991 19.000 -0.038 0.000 0.819 196 A HN 0.574 nan 8.150 nan 0.000 0.442 197 S N -0.358 115.332 115.700 -0.017 0.000 2.365 197 S HA -0.165 4.305 4.470 -0.001 0.000 0.225 197 S C 1.904 176.527 174.600 0.038 0.000 1.039 197 S CA 1.948 60.151 58.200 0.006 0.000 1.033 197 S CB -0.564 62.621 63.200 -0.025 0.000 0.887 197 S HN 0.313 nan 8.310 nan 0.000 0.447 198 V N 2.104 122.017 119.914 -0.002 0.000 2.407 198 V HA -0.111 4.008 4.120 -0.001 0.000 0.248 198 V C 2.729 178.895 176.094 0.119 0.000 1.055 198 V CA 1.945 64.261 62.300 0.027 0.000 1.049 198 V CB -0.734 31.049 31.823 -0.067 0.000 0.662 198 V HN 0.442 nan 8.190 nan 0.000 0.455 199 R N -0.607 119.942 120.500 0.081 0.000 2.090 199 R HA -0.102 4.238 4.340 -0.001 0.000 0.228 199 R C 2.400 178.803 176.300 0.172 0.000 1.110 199 R CA 1.000 57.168 56.100 0.114 0.000 0.973 199 R CB -0.253 30.108 30.300 0.101 0.000 0.869 199 R HN 0.483 nan 8.270 nan 0.000 0.440 200 E N 0.261 120.546 120.200 0.140 0.000 2.038 200 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 200 E C 1.943 178.649 176.600 0.176 0.000 1.000 200 E CA 1.235 57.716 56.400 0.134 0.000 0.803 200 E CB -0.324 29.436 29.700 0.099 0.000 0.750 200 E HN 0.422 nan 8.360 nan 0.000 0.448 201 H N -0.559 118.575 119.070 0.105 0.000 2.387 201 H HA -0.186 4.369 4.556 -0.001 0.000 0.299 201 H C 2.000 177.434 175.328 0.178 0.000 1.090 201 H CA 1.612 57.727 56.048 0.111 0.000 1.332 201 H CB -0.227 29.584 29.762 0.083 0.000 1.386 201 H HN 0.210 nan 8.280 nan 0.000 0.516 202 Y N 0.789 121.207 120.300 0.196 0.000 2.293 202 Y HA -0.127 4.422 4.550 -0.001 0.000 0.291 202 Y C 2.942 178.940 175.900 0.162 0.000 1.137 202 Y CA 1.600 59.810 58.100 0.183 0.000 1.202 202 Y CB -0.320 38.195 38.460 0.092 0.000 0.990 202 Y HN 0.140 nan 8.280 nan 0.000 0.537 203 S N -0.682 115.197 115.700 0.298 0.000 2.461 203 S HA -0.104 4.366 4.470 -0.001 0.000 0.228 203 S C 1.495 176.166 174.600 0.118 0.000 1.005 203 S CA 1.269 59.599 58.200 0.217 0.000 0.942 203 S CB -0.247 63.057 63.200 0.174 0.000 0.776 203 S HN 0.538 nan 8.310 nan 0.000 0.514 204 D N 0.978 121.404 120.400 0.043 0.000 2.183 204 D HA 0.081 4.720 4.640 -0.001 0.000 0.205 204 D C 1.456 177.704 176.300 -0.087 0.000 0.962 204 D CA 0.567 54.551 54.000 -0.027 0.000 0.849 204 D CB -0.194 40.570 40.800 -0.061 0.000 0.978 204 D HN 0.413 nan 8.370 nan 0.000 0.488 205 I N -0.265 120.210 120.570 -0.159 0.000 3.686 205 I HA -0.009 4.161 4.170 -0.001 0.000 0.308 205 I C -0.283 175.635 176.117 -0.332 0.000 1.254 205 I CA 0.189 61.337 61.300 -0.254 0.000 1.175 205 I CB 0.089 37.881 38.000 -0.347 0.000 1.009 205 I HN -0.083 nan 8.210 nan 0.000 0.459 206 W N -0.834 120.336 121.300 -0.217 0.000 4.081 206 W HA 0.287 4.947 4.660 -0.001 0.000 0.400 206 W C 1.257 177.721 176.519 -0.091 0.000 1.330 206 W CA -0.363 56.873 57.345 -0.182 0.000 1.065 206 W CB 0.186 29.483 29.460 -0.273 0.000 1.781 206 W HN -0.328 nan 8.180 nan 0.000 0.633 207 E N -0.007 120.375 120.200 0.305 0.000 2.500 207 E HA 0.100 4.450 4.350 -0.001 0.000 0.217 207 E C 0.288 176.979 176.600 0.152 0.000 0.848 207 E CA 0.190 56.690 56.400 0.166 0.000 1.217 207 E CB 0.819 30.605 29.700 0.144 0.000 1.217 207 E HN 0.129 nan 8.360 nan 0.000 0.573 208 V N 0.201 120.227 119.914 0.187 0.000 3.185 208 V HA 0.319 4.438 4.120 -0.001 0.000 0.305 208 V C 0.581 176.753 176.094 0.129 0.000 1.090 208 V CA -0.572 61.810 62.300 0.137 0.000 1.107 208 V CB 1.440 33.339 31.823 0.127 0.000 1.061 208 V HN 0.101 nan 8.190 nan 0.000 0.480 209 S N 0.734 116.493 115.700 0.097 0.000 2.655 209 S HA 0.260 4.730 4.470 -0.001 0.000 0.265 209 S C 1.555 176.215 174.600 0.100 0.000 1.240 209 S CA 0.145 58.396 58.200 0.084 0.000 0.986 209 S CB 1.070 64.303 63.200 0.054 0.000 0.985 209 S HN 1.331 nan 8.310 nan 0.000 0.562 210 T N 0.412 115.018 114.554 0.087 0.000 2.788 210 T HA -0.077 4.272 4.350 -0.001 0.000 0.268 210 T C 1.254 176.017 174.700 0.104 0.000 1.044 210 T CA 1.621 63.781 62.100 0.100 0.000 1.139 210 T CB -0.714 68.202 68.868 0.079 0.000 0.867 210 T HN 0.696 nan 8.240 nan 0.000 0.454 211 E N 1.421 121.659 120.200 0.062 0.000 2.153 211 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 211 E C 2.167 178.822 176.600 0.092 0.000 0.988 211 E CA 1.012 57.439 56.400 0.046 0.000 0.811 211 E CB -0.166 29.524 29.700 -0.017 0.000 0.746 211 E HN 0.526 nan 8.360 nan 0.000 0.466 212 E N -0.306 119.935 120.200 0.069 0.000 2.502 212 E HA 0.082 4.432 4.350 -0.001 0.000 0.194 212 E C 1.171 177.772 176.600 0.002 0.000 1.062 212 E CA 0.534 56.962 56.400 0.047 0.000 0.867 212 E CB 0.466 30.196 29.700 0.049 0.000 0.888 212 E HN 0.288 nan 8.360 nan 0.000 0.510 213 A N -0.245 122.577 122.820 0.005 0.000 2.035 213 A HA 0.101 4.421 4.320 -0.001 0.000 0.208 213 A C 1.804 179.311 177.584 -0.128 0.000 1.206 213 A CA -0.223 51.689 52.037 -0.208 0.000 0.773 213 A CB -0.394 18.544 19.000 -0.103 0.000 0.878 213 A HN 0.207 nan 8.150 nan 0.000 0.469 214 F N 1.597 121.502 119.950 -0.075 0.000 2.102 214 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 214 F C 1.707 177.468 175.800 -0.065 0.000 1.105 214 F CA 2.246 60.258 58.000 0.020 0.000 1.239 214 F CB 0.102 39.149 39.000 0.079 0.000 0.991 214 F HN 0.234 nan 8.300 nan 0.000 0.474 215 D N -0.388 120.131 120.400 0.197 0.000 2.224 215 D HA -0.114 4.526 4.640 -0.001 0.000 0.205 215 D C 2.203 178.453 176.300 -0.082 0.000 0.965 215 D CA 0.676 54.717 54.000 0.069 0.000 0.852 215 D CB -0.242 40.611 40.800 0.088 0.000 0.947 215 D HN 0.203 nan 8.370 nan 0.000 0.494 216 R N 0.670 121.081 120.500 -0.149 0.000 2.062 216 R HA 0.066 4.406 4.340 -0.001 0.000 0.229 216 R C 2.364 178.516 176.300 -0.246 0.000 1.128 216 R CA 0.641 56.611 56.100 -0.218 0.000 0.960 216 R CB -0.384 29.700 30.300 -0.359 0.000 0.855 216 R HN 0.141 nan 8.270 nan 0.000 0.432 217 I N -1.042 119.335 120.570 -0.321 0.000 2.233 217 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 217 I C 2.112 178.056 176.117 -0.289 0.000 1.093 217 I CA 1.483 62.609 61.300 -0.291 0.000 1.380 217 I CB -0.448 37.342 38.000 -0.350 0.000 1.067 217 I HN 0.210 nan 8.210 nan 0.000 0.413 218 T N 0.428 114.702 114.554 -0.468 0.000 2.849 218 T HA -0.124 4.225 4.350 -0.001 0.000 0.270 218 T C 1.817 176.362 174.700 -0.259 0.000 1.066 218 T CA 1.403 63.199 62.100 -0.507 0.000 1.130 218 T CB -0.094 68.426 68.868 -0.581 0.000 0.864 218 T HN 0.453 nan 8.240 nan 0.000 0.481 219 A N 0.879 123.591 122.820 -0.180 0.000 2.066 219 A HA 0.042 4.362 4.320 -0.001 0.000 0.218 219 A C 2.314 179.837 177.584 -0.103 0.000 1.157 219 A CA 0.884 52.852 52.037 -0.115 0.000 0.670 219 A CB -0.328 18.621 19.000 -0.085 0.000 0.804 219 A HN 0.494 nan 8.150 nan 0.000 0.453 220 R N -0.716 119.725 120.500 -0.099 0.000 2.276 220 R HA 0.088 4.428 4.340 -0.001 0.000 0.203 220 R C -0.352 175.855 176.300 -0.155 0.000 1.017 220 R CA 0.191 56.245 56.100 -0.076 0.000 1.010 220 R CB -0.047 30.261 30.300 0.014 0.000 0.900 220 R HN 0.321 nan 8.270 nan 0.000 0.469 221 V N 2.095 121.889 119.914 -0.201 0.000 2.439 221 V HA 0.110 4.230 4.120 -0.001 0.000 0.282 221 V C -1.536 174.455 176.094 -0.172 0.000 1.039 221 V CA -1.563 60.581 62.300 -0.259 0.000 0.913 221 V CB 1.684 33.326 31.823 -0.301 0.000 0.983 221 V HN -0.043 nan 8.190 nan 0.000 0.460 222 P HA -0.193 nan 4.420 nan 0.000 0.216 222 P C 1.488 178.736 177.300 -0.087 0.000 1.154 222 P CA 1.528 64.566 63.100 -0.102 0.000 0.865 222 P CB 0.046 31.690 31.700 -0.092 0.000 0.789 223 I N -5.324 115.191 120.570 -0.093 0.000 3.444 223 I HA 0.233 4.403 4.170 -0.001 0.000 0.287 223 I C 1.176 177.252 176.117 -0.068 0.000 1.302 223 I CA 0.743 62.002 61.300 -0.068 0.000 1.368 223 I CB -1.211 36.755 38.000 -0.057 0.000 1.048 223 I HN 0.058 nan 8.210 nan 0.000 0.487 224 G N 2.747 111.489 108.800 -0.097 0.000 2.198 224 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.260 224 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.260 224 G C 0.197 175.029 174.900 -0.112 0.000 1.025 224 G CA 0.585 45.626 45.100 -0.099 0.000 0.769 224 G HN 0.915 nan 8.290 nan 0.000 0.507 225 R N -2.703 117.707 120.500 -0.150 0.000 2.728 225 R HA 0.617 4.957 4.340 -0.001 0.000 0.274 225 R C -0.855 175.337 176.300 -0.180 0.000 1.030 225 R CA -1.298 54.712 56.100 -0.151 0.000 0.876 225 R CB 0.672 30.980 30.300 0.013 0.000 1.259 225 R HN 0.085 nan 8.270 nan 0.000 0.468 226 Y N 0.309 120.554 120.300 -0.091 0.000 2.326 226 Y HA 0.280 4.830 4.550 -0.001 0.000 0.333 226 Y C 0.644 176.546 175.900 0.002 0.000 1.240 226 Y CA -0.227 57.849 58.100 -0.040 0.000 1.365 226 Y CB 1.217 39.643 38.460 -0.055 0.000 1.289 226 Y HN 0.222 nan 8.280 nan 0.000 0.548 227 V N 4.001 124.034 119.914 0.199 0.000 2.583 227 V HA 0.081 4.201 4.120 -0.001 0.000 0.287 227 V C 0.032 176.199 176.094 0.120 0.000 1.051 227 V CA -0.832 61.537 62.300 0.115 0.000 1.010 227 V CB 0.911 32.786 31.823 0.087 0.000 0.988 227 V HN 0.612 nan 8.190 nan 0.000 0.478 228 Q N 5.232 125.082 119.800 0.084 0.000 2.259 228 Q HA 0.271 4.611 4.340 -0.001 0.000 0.246 228 Q C -1.667 174.361 176.000 0.048 0.000 0.920 228 Q CA -2.048 53.795 55.803 0.066 0.000 0.895 228 Q CB 1.293 30.065 28.738 0.057 0.000 1.220 228 Q HN 0.375 nan 8.270 nan 0.000 0.439 229 P HA -0.208 nan 4.420 nan 0.000 0.216 229 P C 1.291 178.608 177.300 0.028 0.000 1.150 229 P CA 1.869 64.987 63.100 0.029 0.000 0.843 229 P CB 0.228 31.939 31.700 0.018 0.000 0.787 230 S N -0.672 115.044 115.700 0.026 0.000 2.419 230 S HA -0.193 4.276 4.470 -0.001 0.000 0.233 230 S C 1.814 176.431 174.600 0.027 0.000 1.016 230 S CA 1.180 59.394 58.200 0.024 0.000 0.974 230 S CB -1.073 62.139 63.200 0.022 0.000 0.786 230 S HN 0.261 nan 8.310 nan 0.000 0.492 231 E N 0.768 120.986 120.200 0.029 0.000 2.107 231 E HA -0.015 4.335 4.350 -0.001 0.000 0.191 231 E C 2.108 178.726 176.600 0.031 0.000 0.982 231 E CA 1.048 57.464 56.400 0.027 0.000 0.809 231 E CB -0.270 29.446 29.700 0.027 0.000 0.756 231 E HN 0.400 nan 8.360 nan 0.000 0.459 232 V N 1.481 121.416 119.914 0.034 0.000 2.358 232 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 232 V C 2.317 178.434 176.094 0.038 0.000 1.047 232 V CA 1.822 64.144 62.300 0.037 0.000 1.035 232 V CB -0.605 31.241 31.823 0.038 0.000 0.658 232 V HN 0.306 nan 8.190 nan 0.000 0.452 233 A N -0.195 122.645 122.820 0.034 0.000 1.969 233 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 233 A C 2.168 179.777 177.584 0.041 0.000 1.169 233 A CA 1.879 53.936 52.037 0.033 0.000 0.635 233 A CB -0.441 18.575 19.000 0.026 0.000 0.810 233 A HN 0.538 nan 8.150 nan 0.000 0.445 234 E N -0.463 119.762 120.200 0.042 0.000 2.077 234 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 234 E C 1.863 178.513 176.600 0.083 0.000 0.989 234 E CA 1.738 58.169 56.400 0.050 0.000 0.800 234 E CB -0.350 29.370 29.700 0.034 0.000 0.746 234 E HN 0.530 nan 8.360 nan 0.000 0.452 235 M N -0.597 119.051 119.600 0.080 0.000 2.117 235 M HA -0.100 4.379 4.480 -0.001 0.000 0.262 235 M C 1.797 178.180 176.300 0.138 0.000 1.065 235 M CA 1.404 56.778 55.300 0.123 0.000 1.114 235 M CB -0.282 32.368 32.600 0.082 0.000 1.361 235 M HN 0.066 nan 8.290 nan 0.000 0.408 236 V N 0.740 120.701 119.914 0.077 0.000 2.358 236 V HA -0.197 3.922 4.120 -0.001 0.000 0.246 236 V C 2.657 178.771 176.094 0.032 0.000 1.047 236 V CA 1.736 64.063 62.300 0.044 0.000 1.035 236 V CB -1.860 29.981 31.823 0.031 0.000 0.658 236 V HN 0.657 nan 8.190 nan 0.000 0.452 237 A N -0.512 122.340 122.820 0.053 0.000 1.933 237 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 237 A C 2.178 179.796 177.584 0.057 0.000 1.175 237 A CA 2.143 54.207 52.037 0.044 0.000 0.628 237 A CB -0.735 18.296 19.000 0.052 0.000 0.814 237 A HN 0.693 nan 8.150 nan 0.000 0.444 238 Y N 0.511 120.811 120.300 -0.001 0.000 2.163 238 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 238 Y C 1.795 177.694 175.900 -0.002 0.000 1.136 238 Y CA 1.716 59.815 58.100 -0.002 0.000 1.147 238 Y CB -0.515 37.944 38.460 -0.002 0.000 0.987 238 Y HN 0.172 nan 8.280 nan 0.000 0.509 239 L N 0.211 121.173 121.223 -0.434 0.000 2.265 239 L HA -0.184 4.155 4.340 -0.001 0.000 0.215 239 L C 2.535 179.236 176.870 -0.282 0.000 1.117 239 L CA 1.222 55.778 54.840 -0.473 0.000 0.782 239 L CB -0.427 41.521 42.059 -0.185 0.000 0.914 239 L HN 0.388 nan 8.230 nan 0.000 0.441 240 I N -0.368 120.099 120.570 -0.171 0.000 3.059 240 I HA 0.020 4.190 4.170 -0.001 0.000 0.270 240 I C 1.377 177.432 176.117 -0.103 0.000 1.238 240 I CA 0.001 61.239 61.300 -0.103 0.000 1.478 240 I CB -0.061 37.907 38.000 -0.052 0.000 1.097 240 I HN 0.145 nan 8.210 nan 0.000 0.455 241 G N 1.017 109.738 108.800 -0.133 0.000 2.539 241 G HA2 0.200 4.159 3.960 -0.001 0.000 0.258 241 G HA3 0.200 4.159 3.960 -0.001 0.000 0.258 241 G C -1.550 173.292 174.900 -0.097 0.000 1.202 241 G CA -0.737 44.310 45.100 -0.089 0.000 0.851 241 G HN 0.110 nan 8.290 nan 0.000 0.556 242 P HA -0.087 nan 4.420 nan 0.000 0.218 242 P C 1.783 179.060 177.300 -0.038 0.000 1.149 242 P CA 1.411 64.486 63.100 -0.043 0.000 0.817 242 P CB 0.052 31.738 31.700 -0.024 0.000 0.785 243 G N 0.223 109.010 108.800 -0.022 0.000 2.535 243 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.218 243 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.218 243 G C 1.341 176.238 174.900 -0.006 0.000 1.122 243 G CA 0.627 45.734 45.100 0.011 0.000 0.769 243 G HN 0.441 nan 8.290 nan 0.000 0.549 244 A N -0.024 122.728 122.820 -0.114 0.000 2.500 244 A HA 0.731 5.050 4.320 -0.001 0.000 0.267 244 A C 2.102 179.608 177.584 -0.130 0.000 1.290 244 A CA 0.908 52.823 52.037 -0.202 0.000 0.928 244 A CB 0.024 18.669 19.000 -0.592 0.000 1.066 244 A HN 0.423 nan 8.150 nan 0.000 0.516 245 A N -0.130 122.645 122.820 -0.075 0.000 2.070 245 A HA 0.188 4.507 4.320 -0.001 0.000 0.220 245 A C 2.100 179.662 177.584 -0.037 0.000 1.159 245 A CA 1.588 53.593 52.037 -0.054 0.000 0.656 245 A CB -0.384 18.595 19.000 -0.036 0.000 0.800 245 A HN 1.082 nan 8.150 nan 0.000 0.453 246 A N -0.799 122.007 122.820 -0.024 0.000 2.238 246 A HA 0.404 4.723 4.320 -0.001 0.000 0.208 246 A C 0.561 178.142 177.584 -0.005 0.000 1.177 246 A CA 0.385 52.418 52.037 -0.007 0.000 0.804 246 A CB -0.190 18.816 19.000 0.010 0.000 0.823 246 A HN 0.268 nan 8.150 nan 0.000 0.482 247 V N 0.574 120.476 119.914 -0.021 0.000 2.333 247 V HA 0.554 4.674 4.120 -0.001 0.000 0.274 247 V C 0.053 176.129 176.094 -0.030 0.000 1.028 247 V CA -0.021 62.271 62.300 -0.013 0.000 0.851 247 V CB 0.769 32.586 31.823 -0.010 0.000 1.000 247 V HN 0.301 nan 8.190 nan 0.000 0.456 248 T N 3.281 117.824 114.554 -0.018 0.000 2.853 248 T HA 0.596 4.946 4.350 -0.001 0.000 0.311 248 T C 0.245 174.934 174.700 -0.019 0.000 1.307 248 T CA 0.561 62.646 62.100 -0.025 0.000 1.019 248 T CB 1.581 70.431 68.868 -0.030 0.000 1.264 248 T HN 1.875 nan 8.240 nan 0.000 0.497 249 A N 2.187 124.990 122.820 -0.027 0.000 2.832 249 A HA -0.111 4.209 4.320 -0.001 0.000 0.280 249 A C 0.188 177.764 177.584 -0.012 0.000 1.464 249 A CA 1.176 53.196 52.037 -0.028 0.000 0.804 249 A CB -1.837 17.145 19.000 -0.030 0.000 1.020 249 A HN 0.631 nan 8.150 nan 0.000 0.563 250 Q N -1.231 118.565 119.800 -0.006 0.000 2.297 250 Q HA 0.759 5.099 4.340 -0.001 0.000 0.268 250 Q C -0.192 175.806 176.000 -0.004 0.000 1.045 250 Q CA 0.191 55.995 55.803 0.002 0.000 0.861 250 Q CB 2.039 30.786 28.738 0.015 0.000 1.344 250 Q HN 1.258 nan 8.270 nan 0.000 0.452 251 A N 2.289 125.101 122.820 -0.013 0.000 2.363 251 A HA 0.578 4.897 4.320 -0.001 0.000 0.296 251 A C -1.104 176.454 177.584 -0.043 0.000 1.237 251 A CA -0.481 51.535 52.037 -0.035 0.000 0.773 251 A CB 0.219 19.180 19.000 -0.066 0.000 1.153 251 A HN 0.423 nan 8.150 nan 0.000 0.473 252 L N 2.397 123.607 121.223 -0.021 0.000 2.322 252 L HA 0.459 4.798 4.340 -0.001 0.000 0.279 252 L C -0.029 176.821 176.870 -0.034 0.000 1.036 252 L CA -0.367 54.463 54.840 -0.016 0.000 0.807 252 L CB 1.098 43.174 42.059 0.029 0.000 1.226 252 L HN 0.580 nan 8.230 nan 0.000 0.433 253 N N 1.449 120.119 118.700 -0.049 0.000 2.473 253 N HA 0.529 5.269 4.740 -0.001 0.000 0.291 253 N C -0.942 174.549 175.510 -0.033 0.000 1.083 253 N CA -0.432 52.585 53.050 -0.055 0.000 0.951 253 N CB 2.440 40.875 38.487 -0.086 0.000 1.164 253 N HN 0.257 nan 8.380 nan 0.000 0.480 254 V N 0.962 120.862 119.914 -0.023 0.000 2.383 254 V HA 0.145 4.264 4.120 -0.001 0.000 0.261 254 V C 0.525 176.609 176.094 -0.016 0.000 0.987 254 V CA -0.713 61.580 62.300 -0.012 0.000 0.853 254 V CB -0.047 31.781 31.823 0.009 0.000 1.095 254 V HN 0.975 nan 8.190 nan 0.000 0.461 255 C N -0.890 118.383 119.300 -0.044 0.000 3.525 255 C HA 0.611 5.070 4.460 -0.001 0.000 0.289 255 C C 1.661 176.584 174.990 -0.112 0.000 1.496 255 C CA -0.101 58.871 59.018 -0.076 0.000 1.804 255 C CB -0.381 27.299 27.740 -0.099 0.000 2.708 255 C HN 1.231 nan 8.230 nan 0.000 0.642 256 G N 1.042 109.793 108.800 -0.081 0.000 2.233 256 G HA2 0.222 4.181 3.960 -0.001 0.000 0.270 256 G HA3 0.222 4.181 3.960 -0.001 0.000 0.270 256 G C 1.252 176.086 174.900 -0.110 0.000 1.011 256 G CA 0.962 46.007 45.100 -0.091 0.000 0.762 256 G HN 2.325 nan 8.290 nan 0.000 0.511 257 G N -2.178 106.563 108.800 -0.100 0.000 2.157 257 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.239 257 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.239 257 G C 1.045 175.875 174.900 -0.116 0.000 0.982 257 G CA 0.722 45.766 45.100 -0.092 0.000 0.650 257 G HN 1.350 nan 8.290 nan 0.000 0.527 258 L N 1.282 122.406 121.223 -0.164 0.000 2.109 258 L HA 0.408 4.747 4.340 -0.001 0.000 0.207 258 L C 1.986 178.781 176.870 -0.124 0.000 1.086 258 L CA 2.116 56.834 54.840 -0.203 0.000 0.760 258 L CB -0.477 41.376 42.059 -0.343 0.000 0.910 258 L HN 0.458 nan 8.230 nan 0.000 0.437 259 G N -0.758 107.978 108.800 -0.106 0.000 2.339 259 G HA2 0.082 4.041 3.960 -0.001 0.000 0.287 259 G HA3 0.082 4.041 3.960 -0.001 0.000 0.287 259 G C 0.403 175.278 174.900 -0.041 0.000 1.163 259 G CA -0.422 44.624 45.100 -0.090 0.000 0.872 259 G HN 0.215 nan 8.290 nan 0.000 0.464 260 N N 0.525 119.245 118.700 0.034 0.000 2.398 260 N HA 0.080 4.820 4.740 -0.001 0.000 0.188 260 N C -0.161 175.474 175.510 0.208 0.000 1.122 260 N CA 0.602 53.716 53.050 0.107 0.000 0.866 260 N CB 0.164 38.733 38.487 0.136 0.000 0.970 260 N HN 0.803 nan 8.380 nan 0.000 0.462 261 Y N 0.000 120.291 120.300 -0.015 0.000 2.660 261 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 261 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 261 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 261 Y HN 0.000 nan 8.280 nan 0.000 0.758