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 1vs1_1_C DATA FIRST_RESID 9 DATA SEQUENCE GFKGVKLALK SEERRETVVE VEGVRIGGGS KAVIAGPCSV ESWEQVREAA DATA SEQUENCE LAVKEAGAHM LRGGAFKPRT SPYSFQGLGL EGLKLLRRAG DEAGLPVVTE DATA SEQUENCE VLDPRHVETV SRYADMLQIG ARNMQNFPLL REVGRSGKPV LLKRGFGNTV DATA SEQUENCE EELLAAAEYI LLEGNWQVVL VERGIRTFEP STRFTLDVAA VAVLKEATHL DATA SEQUENCE PVIVDPSHPA GRRSLVPALA KAGLAAGADG LIVEVHPNPE EALSDAKQQL DATA SEQUENCE TPGEFARLMG ELRWHRLL 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 9 G C 0.000 174.730 174.900 -0.283 0.000 0.946 9 G CA 0.000 44.929 45.100 -0.285 0.000 0.502 10 F N 2.101 122.053 119.950 0.002 0.000 2.543 10 F HA 0.500 5.026 4.527 -0.001 0.000 0.375 10 F C 0.786 176.584 175.800 -0.003 0.000 1.075 10 F CA 0.098 58.098 58.000 -0.000 0.000 1.225 10 F CB 0.882 39.881 39.000 -0.002 0.000 1.099 10 F HN 0.020 nan 8.300 nan 0.000 0.561 11 K N 0.965 121.446 120.400 0.136 0.000 2.164 11 K HA 0.635 4.954 4.320 -0.001 0.000 0.258 11 K C 0.663 177.297 176.600 0.057 0.000 0.951 11 K CA -0.258 56.070 56.287 0.068 0.000 0.844 11 K CB 1.664 34.183 32.500 0.031 0.000 1.099 11 K HN 0.776 nan 8.250 nan 0.000 0.435 12 G N 0.185 108.999 108.800 0.023 0.000 2.132 12 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.234 12 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.234 12 G C -0.402 174.483 174.900 -0.025 0.000 0.989 12 G CA -0.055 45.038 45.100 -0.011 0.000 0.676 12 G HN 0.356 nan 8.290 nan 0.000 0.522 13 V N -0.128 119.788 119.914 0.004 0.000 2.760 13 V HA 0.773 4.892 4.120 -0.001 0.000 0.309 13 V C 0.629 176.728 176.094 0.009 0.000 1.077 13 V CA 0.094 62.388 62.300 -0.010 0.000 0.910 13 V CB 1.868 33.695 31.823 0.006 0.000 1.008 13 V HN 0.341 nan 8.190 nan 0.000 0.424 14 K N 2.482 122.880 120.400 -0.002 0.000 2.890 14 K HA 0.328 4.647 4.320 -0.001 0.000 0.202 14 K C 1.337 177.983 176.600 0.076 0.000 1.592 14 K CA -0.046 56.263 56.287 0.036 0.000 1.197 14 K CB 0.266 32.781 32.500 0.025 0.000 1.913 14 K HN 0.508 nan 8.250 nan 0.000 0.550 15 L N 1.657 122.913 121.223 0.054 0.000 2.127 15 L HA -0.065 4.274 4.340 -0.001 0.000 0.211 15 L C 2.481 179.463 176.870 0.188 0.000 1.089 15 L CA 1.598 56.516 54.840 0.130 0.000 0.757 15 L CB -0.426 41.570 42.059 -0.106 0.000 0.899 15 L HN 0.349 nan 8.230 nan 0.000 0.434 16 A N -0.448 122.376 122.820 0.006 0.000 2.119 16 A HA 0.124 4.444 4.320 -0.001 0.000 0.216 16 A C 1.204 178.726 177.584 -0.102 0.000 1.152 16 A CA 0.096 52.071 52.037 -0.103 0.000 0.708 16 A CB -0.265 18.626 19.000 -0.182 0.000 0.805 16 A HN 0.224 nan 8.150 nan 0.000 0.460 17 L N 0.606 121.857 121.223 0.046 0.000 2.426 17 L HA 0.118 4.458 4.340 -0.001 0.000 0.271 17 L C 0.733 177.734 176.870 0.219 0.000 1.169 17 L CA -0.332 54.551 54.840 0.073 0.000 0.836 17 L CB 0.574 42.688 42.059 0.092 0.000 1.112 17 L HN 0.236 nan 8.230 nan 0.000 0.465 18 K N 1.681 122.183 120.400 0.170 0.000 2.485 18 K HA 0.089 4.409 4.320 -0.001 0.000 0.277 18 K C 0.050 176.741 176.600 0.152 0.000 0.990 18 K CA 0.151 56.564 56.287 0.210 0.000 0.994 18 K CB 0.587 33.161 32.500 0.124 0.000 0.906 18 K HN 0.813 nan 8.250 nan 0.000 0.488 19 S N 0.977 116.750 115.700 0.121 0.000 2.819 19 S HA 0.152 4.622 4.470 -0.001 0.000 0.299 19 S C 0.782 175.403 174.600 0.035 0.000 1.192 19 S CA -0.637 57.605 58.200 0.069 0.000 0.847 19 S CB 1.076 64.314 63.200 0.063 0.000 1.224 19 S HN 0.720 nan 8.310 nan 0.000 0.537 20 E N 1.197 121.407 120.200 0.018 0.000 2.072 20 E HA -0.172 4.177 4.350 -0.001 0.000 0.190 20 E C 1.141 177.729 176.600 -0.020 0.000 0.982 20 E CA 1.783 58.184 56.400 0.002 0.000 0.803 20 E CB -0.720 28.980 29.700 0.000 0.000 0.755 20 E HN 0.783 nan 8.360 nan 0.000 0.453 21 E N 1.244 121.424 120.200 -0.034 0.000 2.274 21 E HA -0.054 4.295 4.350 -0.001 0.000 0.194 21 E C 0.468 177.001 176.600 -0.112 0.000 0.996 21 E CA 0.726 57.084 56.400 -0.070 0.000 0.840 21 E CB -0.278 29.373 29.700 -0.082 0.000 0.772 21 E HN 0.336 nan 8.360 nan 0.000 0.491 22 R N 0.913 121.347 120.500 -0.109 0.000 2.545 22 R HA 0.423 4.762 4.340 -0.001 0.000 0.289 22 R C 0.237 176.504 176.300 -0.056 0.000 1.327 22 R CA -0.530 55.463 56.100 -0.178 0.000 1.040 22 R CB 0.689 30.731 30.300 -0.430 0.000 1.176 22 R HN 0.033 nan 8.270 nan 0.000 0.518 23 R N 0.425 120.922 120.500 -0.005 0.000 2.254 23 R HA 0.186 4.525 4.340 -0.001 0.000 0.193 23 R C -0.346 176.019 176.300 0.108 0.000 0.929 23 R CA 0.146 56.285 56.100 0.065 0.000 1.038 23 R CB 0.500 30.822 30.300 0.037 0.000 1.009 23 R HN 0.450 nan 8.270 nan 0.000 0.512 24 E N 1.009 121.260 120.200 0.084 0.000 2.349 24 E HA 0.228 4.577 4.350 -0.001 0.000 0.290 24 E C -1.748 174.905 176.600 0.088 0.000 0.901 24 E CA -0.221 56.238 56.400 0.098 0.000 0.800 24 E CB 2.092 31.822 29.700 0.050 0.000 1.303 24 E HN 0.063 nan 8.360 nan 0.000 0.397 25 T N 2.759 117.410 114.554 0.162 0.000 2.799 25 T HA 0.453 4.802 4.350 -0.001 0.000 0.286 25 T C -0.604 174.154 174.700 0.097 0.000 0.973 25 T CA -0.495 61.694 62.100 0.148 0.000 1.035 25 T CB 1.033 70.094 68.868 0.322 0.000 0.932 25 T HN 0.218 nan 8.240 nan 0.000 0.469 26 V N 4.531 124.481 119.914 0.060 0.000 2.370 26 V HA 0.343 4.463 4.120 -0.001 0.000 0.283 26 V C 0.065 176.188 176.094 0.048 0.000 1.023 26 V CA -0.692 61.633 62.300 0.041 0.000 0.857 26 V CB 1.489 33.324 31.823 0.020 0.000 0.985 26 V HN 0.666 nan 8.190 nan 0.000 0.443 27 V N 4.869 124.811 119.914 0.047 0.000 2.439 27 V HA 0.421 4.540 4.120 -0.001 0.000 0.282 27 V C 0.055 176.167 176.094 0.031 0.000 1.039 27 V CA -0.429 61.901 62.300 0.049 0.000 0.913 27 V CB 1.649 33.503 31.823 0.052 0.000 0.983 27 V HN 0.974 nan 8.190 nan 0.000 0.460 28 E N 3.832 124.051 120.200 0.032 0.000 2.199 28 E HA 0.629 4.978 4.350 -0.001 0.000 0.265 28 E C -1.739 174.877 176.600 0.026 0.000 0.882 28 E CA -0.534 55.880 56.400 0.024 0.000 0.759 28 E CB 2.000 31.713 29.700 0.021 0.000 1.148 28 E HN 0.454 nan 8.360 nan 0.000 0.412 29 V N 5.272 125.200 119.914 0.025 0.000 2.357 29 V HA 0.200 4.319 4.120 -0.001 0.000 0.281 29 V C -0.358 175.752 176.094 0.027 0.000 1.015 29 V CA -0.764 61.552 62.300 0.027 0.000 0.827 29 V CB 1.222 33.062 31.823 0.028 0.000 1.018 29 V HN 0.875 nan 8.190 nan 0.000 0.432 30 E N 3.798 124.012 120.200 0.024 0.000 2.269 30 E HA -0.298 4.051 4.350 -0.001 0.000 0.223 30 E C 1.346 177.962 176.600 0.026 0.000 1.244 30 E CA 1.202 57.616 56.400 0.023 0.000 0.713 30 E CB -1.265 28.449 29.700 0.022 0.000 1.178 30 E HN 1.534 nan 8.360 nan 0.000 0.370 31 G N -2.056 106.759 108.800 0.025 0.000 2.284 31 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.230 31 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.230 31 G C 0.402 175.322 174.900 0.034 0.000 1.021 31 G CA -0.015 45.102 45.100 0.028 0.000 0.619 31 G HN 0.376 nan 8.290 nan 0.000 0.510 32 V N 2.484 122.421 119.914 0.038 0.000 2.508 32 V HA 0.466 4.585 4.120 -0.001 0.000 0.281 32 V C 0.948 177.048 176.094 0.009 0.000 1.041 32 V CA 0.019 62.340 62.300 0.035 0.000 1.016 32 V CB 1.123 32.979 31.823 0.055 0.000 0.984 32 V HN 0.400 nan 8.190 nan 0.000 0.478 33 R N 5.003 125.496 120.500 -0.011 0.000 2.407 33 R HA 0.674 5.014 4.340 -0.001 0.000 0.303 33 R C -0.911 175.366 176.300 -0.039 0.000 0.981 33 R CA -0.492 55.598 56.100 -0.015 0.000 0.905 33 R CB 1.555 31.849 30.300 -0.010 0.000 1.099 33 R HN 0.612 nan 8.270 nan 0.000 0.459 34 I N 2.478 123.036 120.570 -0.019 0.000 2.410 34 I HA 0.504 4.673 4.170 -0.001 0.000 0.286 34 I C 0.312 176.426 176.117 -0.005 0.000 1.009 34 I CA -0.325 60.961 61.300 -0.024 0.000 1.111 34 I CB 1.946 39.939 38.000 -0.012 0.000 1.262 34 I HN 0.856 nan 8.210 nan 0.000 0.443 35 G N 3.263 112.057 108.800 -0.009 0.000 2.541 35 G HA2 0.279 4.238 3.960 -0.001 0.000 0.686 35 G HA3 0.279 4.238 3.960 -0.001 0.000 0.686 35 G C 0.347 175.250 174.900 0.005 0.000 1.286 35 G CA -0.282 44.821 45.100 0.006 0.000 0.894 35 G HN 1.376 nan 8.290 nan 0.000 0.575 36 G N -1.187 107.621 108.800 0.013 0.000 2.283 36 G HA2 0.355 4.314 3.960 -0.001 0.000 0.280 36 G HA3 0.355 4.314 3.960 -0.001 0.000 0.280 36 G C 1.955 176.857 174.900 0.003 0.000 1.029 36 G CA 1.298 46.404 45.100 0.010 0.000 0.840 36 G HN 3.112 nan 8.290 nan 0.000 0.505 37 G N -2.055 106.745 108.800 -0.000 0.000 2.238 37 G HA2 0.077 4.037 3.960 -0.001 0.000 0.217 37 G HA3 0.077 4.037 3.960 -0.001 0.000 0.217 37 G C 0.652 175.546 174.900 -0.010 0.000 0.996 37 G CA 1.186 46.284 45.100 -0.003 0.000 0.632 37 G HN 2.288 nan 8.290 nan 0.000 0.503 38 S N 0.587 116.276 115.700 -0.017 0.000 2.513 38 S HA 0.668 5.137 4.470 -0.001 0.000 0.276 38 S C -0.090 174.474 174.600 -0.060 0.000 1.254 38 S CA -0.066 58.112 58.200 -0.036 0.000 1.053 38 S CB 1.024 64.204 63.200 -0.033 0.000 0.958 38 S HN 0.366 nan 8.310 nan 0.000 0.491 39 K N 2.945 123.290 120.400 -0.092 0.000 2.358 39 K HA 0.619 4.939 4.320 -0.001 0.000 0.260 39 K C -0.746 175.688 176.600 -0.276 0.000 0.956 39 K CA -0.544 55.677 56.287 -0.111 0.000 0.834 39 K CB 1.843 34.317 32.500 -0.044 0.000 1.102 39 K HN 0.704 nan 8.250 nan 0.000 0.431 40 A N 2.789 125.463 122.820 -0.243 0.000 2.292 40 A HA 0.468 4.787 4.320 -0.001 0.000 0.319 40 A C -0.445 177.122 177.584 -0.028 0.000 1.206 40 A CA -0.645 51.192 52.037 -0.333 0.000 0.835 40 A CB 0.804 19.706 19.000 -0.163 0.000 1.164 40 A HN 0.466 nan 8.150 nan 0.000 0.505 41 V N 4.600 124.661 119.914 0.245 0.000 2.370 41 V HA 0.301 4.420 4.120 -0.001 0.000 0.279 41 V C -0.067 176.190 176.094 0.272 0.000 1.029 41 V CA -0.103 62.377 62.300 0.301 0.000 0.870 41 V CB 0.935 32.988 31.823 0.383 0.000 0.984 41 V HN 0.708 nan 8.190 nan 0.000 0.451 42 I N 4.464 125.128 120.570 0.157 0.000 2.359 42 I HA 0.823 4.992 4.170 -0.001 0.000 0.294 42 I C 0.237 176.377 176.117 0.039 0.000 0.987 42 I CA -0.301 61.056 61.300 0.096 0.000 1.225 42 I CB 1.641 39.677 38.000 0.061 0.000 1.366 42 I HN 0.691 nan 8.210 nan 0.000 0.466 43 A N 4.216 127.017 122.820 -0.031 0.000 2.594 43 A HA 0.990 5.309 4.320 -0.001 0.000 0.295 43 A C -0.426 177.047 177.584 -0.185 0.000 1.071 43 A CA -0.171 51.748 52.037 -0.196 0.000 0.685 43 A CB 2.024 20.722 19.000 -0.504 0.000 1.285 43 A HN 1.028 nan 8.150 nan 0.000 0.405 44 G N -0.016 108.654 108.800 -0.216 0.000 2.359 44 G HA2 0.508 4.467 3.960 -0.001 0.000 0.293 44 G HA3 0.508 4.467 3.960 -0.001 0.000 0.293 44 G C -3.594 171.242 174.900 -0.107 0.000 1.300 44 G CA -0.106 44.903 45.100 -0.152 0.000 0.888 44 G HN 0.754 nan 8.290 nan 0.000 0.541 45 P HA 0.284 nan 4.420 nan 0.000 0.279 45 P C 1.339 178.662 177.300 0.039 0.000 1.252 45 P CA 0.076 63.172 63.100 -0.006 0.000 0.811 45 P CB 1.800 33.476 31.700 -0.039 0.000 1.035 46 C N 2.163 121.513 119.300 0.083 0.000 2.393 46 C HA -0.059 4.400 4.460 -0.001 0.000 0.276 46 C C 1.140 176.197 174.990 0.112 0.000 1.215 46 C CA 1.781 60.859 59.018 0.099 0.000 1.743 46 C CB -1.431 26.368 27.740 0.098 0.000 2.044 46 C HN 0.748 nan 8.230 nan 0.000 0.464 47 S N -0.501 115.285 115.700 0.142 0.000 2.548 47 S HA 0.645 5.114 4.470 -0.001 0.000 0.286 47 S C -1.061 173.616 174.600 0.128 0.000 1.098 47 S CA -0.696 57.597 58.200 0.154 0.000 0.930 47 S CB 1.539 64.914 63.200 0.292 0.000 1.070 47 S HN 0.290 nan 8.310 nan 0.000 0.480 48 V N 2.761 122.718 119.914 0.071 0.000 2.479 48 V HA 0.160 4.279 4.120 -0.001 0.000 0.281 48 V C 0.824 176.984 176.094 0.111 0.000 1.031 48 V CA 0.402 62.721 62.300 0.031 0.000 1.038 48 V CB 0.010 31.811 31.823 -0.036 0.000 0.981 48 V HN 1.079 nan 8.190 nan 0.000 0.478 49 E N 2.383 122.623 120.200 0.066 0.000 2.332 49 E HA 0.164 4.513 4.350 -0.001 0.000 0.202 49 E C 0.580 177.203 176.600 0.039 0.000 0.877 49 E CA 0.660 57.092 56.400 0.052 0.000 0.979 49 E CB 0.906 30.613 29.700 0.011 0.000 0.969 49 E HN 0.837 nan 8.360 nan 0.000 0.495 50 S N -2.101 113.620 115.700 0.036 0.000 2.611 50 S HA 0.095 4.565 4.470 -0.001 0.000 0.268 50 S C -0.638 174.029 174.600 0.112 0.000 1.156 50 S CA -0.906 57.342 58.200 0.080 0.000 0.817 50 S CB -0.061 63.189 63.200 0.083 0.000 1.122 50 S HN 0.309 nan 8.310 nan 0.000 0.466 51 W N 1.318 122.599 121.300 -0.031 0.000 2.333 51 W HA -0.052 4.607 4.660 -0.001 0.000 0.316 51 W C 2.012 178.509 176.519 -0.036 0.000 1.215 51 W CA 2.200 59.527 57.345 -0.031 0.000 1.278 51 W CB -0.048 29.398 29.460 -0.024 0.000 1.154 51 W HN 0.824 nan 8.180 nan 0.000 0.486 52 E N 0.003 120.528 120.200 0.542 0.000 2.106 52 E HA -0.280 4.069 4.350 -0.001 0.000 0.192 52 E C 1.991 178.660 176.600 0.114 0.000 0.984 52 E CA 1.455 58.114 56.400 0.432 0.000 0.806 52 E CB -0.983 28.876 29.700 0.266 0.000 0.750 52 E HN 0.521 nan 8.360 nan 0.000 0.458 53 Q N 1.164 120.987 119.800 0.038 0.000 1.993 53 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 53 Q C 2.299 178.198 176.000 -0.168 0.000 0.984 53 Q CA 1.581 57.328 55.803 -0.092 0.000 0.837 53 Q CB -0.467 28.208 28.738 -0.105 0.000 0.902 53 Q HN 0.191 nan 8.270 nan 0.000 0.423 54 V N 1.772 121.586 119.914 -0.166 0.000 2.343 54 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 54 V C 2.844 178.782 176.094 -0.260 0.000 1.051 54 V CA 2.379 64.552 62.300 -0.212 0.000 1.036 54 V CB -0.618 31.081 31.823 -0.207 0.000 0.654 54 V HN 0.444 nan 8.190 nan 0.000 0.451 55 R N -0.262 120.021 120.500 -0.361 0.000 2.073 55 R HA -0.213 4.127 4.340 -0.001 0.000 0.234 55 R C 2.375 178.555 176.300 -0.200 0.000 1.134 55 R CA 2.219 58.070 56.100 -0.415 0.000 0.952 55 R CB -0.464 29.387 30.300 -0.749 0.000 0.850 55 R HN 0.710 nan 8.270 nan 0.000 0.433 56 E N -0.151 119.978 120.200 -0.120 0.000 2.150 56 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 56 E C 1.757 178.307 176.600 -0.083 0.000 0.985 56 E CA 0.887 57.249 56.400 -0.063 0.000 0.814 56 E CB -0.027 29.662 29.700 -0.019 0.000 0.752 56 E HN 0.473 nan 8.360 nan 0.000 0.466 57 A N 1.594 124.334 122.820 -0.132 0.000 1.865 57 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 57 A C 2.458 179.974 177.584 -0.113 0.000 1.191 57 A CA 2.108 54.060 52.037 -0.141 0.000 0.623 57 A CB -0.970 17.914 19.000 -0.194 0.000 0.826 57 A HN 0.407 nan 8.150 nan 0.000 0.444 58 A N -0.475 122.270 122.820 -0.125 0.000 1.892 58 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 58 A C 2.214 179.761 177.584 -0.061 0.000 1.188 58 A CA 1.765 53.742 52.037 -0.100 0.000 0.631 58 A CB -0.674 18.249 19.000 -0.129 0.000 0.822 58 A HN 0.493 nan 8.150 nan 0.000 0.447 59 L N -1.138 120.051 121.223 -0.057 0.000 2.109 59 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 59 L C 3.074 179.945 176.870 0.002 0.000 1.086 59 L CA 0.783 55.609 54.840 -0.024 0.000 0.760 59 L CB -0.485 41.563 42.059 -0.019 0.000 0.910 59 L HN 0.440 nan 8.230 nan 0.000 0.437 60 A N 0.245 123.066 122.820 0.002 0.000 1.877 60 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 60 A C 2.301 179.944 177.584 0.098 0.000 1.186 60 A CA 2.148 54.209 52.037 0.041 0.000 0.620 60 A CB -0.913 18.103 19.000 0.027 0.000 0.822 60 A HN 0.302 nan 8.150 nan 0.000 0.443 61 V N -2.524 117.434 119.914 0.073 0.000 2.591 61 V HA -0.095 4.024 4.120 -0.001 0.000 0.249 61 V C 2.224 178.416 176.094 0.162 0.000 1.053 61 V CA 2.231 64.642 62.300 0.184 0.000 1.068 61 V CB -0.856 30.947 31.823 -0.033 0.000 0.689 61 V HN 0.311 nan 8.190 nan 0.000 0.462 62 K N 1.442 121.876 120.400 0.057 0.000 2.001 62 K HA -0.243 4.077 4.320 -0.001 0.000 0.214 62 K C 2.170 178.780 176.600 0.017 0.000 1.050 62 K CA 2.365 58.664 56.287 0.020 0.000 0.934 62 K CB -0.857 31.643 32.500 -0.000 0.000 0.718 62 K HN 0.563 nan 8.250 nan 0.000 0.443 63 E N -0.251 119.966 120.200 0.028 0.000 2.160 63 E HA -0.089 4.260 4.350 -0.001 0.000 0.195 63 E C 1.539 178.143 176.600 0.008 0.000 0.991 63 E CA 1.521 57.931 56.400 0.017 0.000 0.810 63 E CB -0.398 29.316 29.700 0.023 0.000 0.742 63 E HN 0.365 nan 8.360 nan 0.000 0.466 64 A N -1.092 121.752 122.820 0.040 0.000 2.119 64 A HA 0.291 4.610 4.320 -0.001 0.000 0.216 64 A C 1.754 179.279 177.584 -0.098 0.000 1.152 64 A CA 1.167 53.181 52.037 -0.039 0.000 0.708 64 A CB -0.321 18.655 19.000 -0.040 0.000 0.805 64 A HN 0.474 nan 8.150 nan 0.000 0.460 65 G N -2.363 106.405 108.800 -0.053 0.000 2.143 65 G HA2 0.205 4.164 3.960 -0.001 0.000 0.175 65 G HA3 0.205 4.164 3.960 -0.001 0.000 0.175 65 G C 0.328 175.096 174.900 -0.220 0.000 1.004 65 G CA 0.105 45.122 45.100 -0.137 0.000 0.671 65 G HN 1.442 nan 8.290 nan 0.000 0.512 66 A N 0.048 122.861 122.820 -0.011 0.000 2.445 66 A HA 0.594 4.914 4.320 -0.001 0.000 0.242 66 A C 1.107 178.599 177.584 -0.152 0.000 1.075 66 A CA 0.732 52.797 52.037 0.047 0.000 0.777 66 A CB 0.123 19.253 19.000 0.217 0.000 1.013 66 A HN 0.516 nan 8.150 nan 0.000 0.493 67 H N 1.231 120.353 119.070 0.087 0.000 2.553 67 H HA 0.249 4.805 4.556 -0.001 0.000 0.276 67 H C 0.040 175.393 175.328 0.041 0.000 0.979 67 H CA 0.732 56.813 56.048 0.055 0.000 1.268 67 H CB 0.257 30.049 29.762 0.050 0.000 1.450 67 H HN 0.609 nan 8.280 nan 0.000 0.527 68 M N 0.822 120.518 119.600 0.160 0.000 2.631 68 M HA 0.306 4.785 4.480 -0.001 0.000 0.288 68 M C -1.558 174.769 176.300 0.044 0.000 1.260 68 M CA -1.100 54.251 55.300 0.085 0.000 0.842 68 M CB 3.571 36.218 32.600 0.079 0.000 1.743 68 M HN -0.094 nan 8.290 nan 0.000 0.461 69 L N 2.395 123.627 121.223 0.015 0.000 2.313 69 L HA 0.599 4.938 4.340 -0.001 0.000 0.283 69 L C -0.491 176.369 176.870 -0.015 0.000 1.013 69 L CA -0.136 54.694 54.840 -0.017 0.000 0.816 69 L CB 1.079 43.116 42.059 -0.036 0.000 1.236 69 L HN 0.701 nan 8.230 nan 0.000 0.419 70 R N 3.402 123.887 120.500 -0.026 0.000 2.536 70 R HA 0.967 5.307 4.340 -0.001 0.000 0.279 70 R C -0.539 175.745 176.300 -0.027 0.000 1.001 70 R CA -0.561 55.530 56.100 -0.015 0.000 1.027 70 R CB 1.459 31.758 30.300 -0.001 0.000 1.096 70 R HN 0.787 nan 8.270 nan 0.000 0.502 71 G N 0.017 108.810 108.800 -0.013 0.000 2.658 71 G HA2 0.439 4.398 3.960 -0.001 0.000 0.301 71 G HA3 0.439 4.398 3.960 -0.001 0.000 0.301 71 G C -1.233 173.663 174.900 -0.007 0.000 1.481 71 G CA -0.600 44.491 45.100 -0.016 0.000 0.931 71 G HN 0.758 nan 8.290 nan 0.000 0.573 72 G N -0.422 108.383 108.800 0.008 0.000 2.348 72 G HA2 0.690 4.650 3.960 -0.001 0.000 0.312 72 G HA3 0.690 4.650 3.960 -0.001 0.000 0.312 72 G C 0.671 175.527 174.900 -0.073 0.000 1.126 72 G CA 0.559 45.656 45.100 -0.004 0.000 0.865 72 G HN 1.487 nan 8.290 nan 0.000 0.474 73 A N 1.987 124.713 122.820 -0.157 0.000 2.026 73 A HA 0.547 4.866 4.320 -0.001 0.000 0.201 73 A C 0.134 177.349 177.584 -0.616 0.000 1.318 73 A CA 0.217 52.016 52.037 -0.397 0.000 0.857 73 A CB 0.337 19.031 19.000 -0.509 0.000 0.939 73 A HN 0.487 nan 8.150 nan 0.000 0.476 74 F N 1.708 121.614 119.950 -0.072 0.000 2.361 74 F HA 0.515 5.041 4.527 -0.001 0.000 0.364 74 F C -0.004 175.755 175.800 -0.069 0.000 1.117 74 F CA -0.876 57.083 58.000 -0.068 0.000 1.071 74 F CB 1.394 40.392 39.000 -0.004 0.000 1.188 74 F HN -0.198 nan 8.300 nan 0.000 0.464 75 K N 4.375 124.792 120.400 0.027 0.000 2.185 75 K HA 0.429 4.748 4.320 -0.001 0.000 0.269 75 K C -2.645 173.965 176.600 0.016 0.000 0.987 75 K CA -2.491 53.792 56.287 -0.006 0.000 0.865 75 K CB 1.431 33.871 32.500 -0.101 0.000 1.090 75 K HN 0.163 nan 8.250 nan 0.000 0.450 76 P HA 0.291 nan 4.420 nan 0.000 0.245 76 P C -0.614 176.706 177.300 0.033 0.000 1.740 76 P CA -0.722 62.388 63.100 0.016 0.000 1.125 76 P CB 0.508 32.209 31.700 0.002 0.000 1.747 77 R N 1.408 121.921 120.500 0.022 0.000 2.340 77 R HA 0.237 4.576 4.340 -0.001 0.000 0.300 77 R C 1.449 177.773 176.300 0.040 0.000 1.069 77 R CA -0.194 55.930 56.100 0.040 0.000 0.984 77 R CB -0.458 29.857 30.300 0.025 0.000 1.003 77 R HN 0.298 nan 8.270 nan 0.000 0.459 78 T N 0.494 115.089 114.554 0.068 0.000 2.653 78 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 78 T C 1.016 175.735 174.700 0.031 0.000 1.035 78 T CA 1.810 63.949 62.100 0.065 0.000 1.154 78 T CB -0.016 68.899 68.868 0.078 0.000 0.862 78 T HN 0.539 nan 8.240 nan 0.000 0.441 79 S N 1.193 116.911 115.700 0.030 0.000 2.475 79 S HA 0.346 4.815 4.470 -0.001 0.000 0.298 79 S C -1.965 172.592 174.600 -0.072 0.000 1.119 79 S CA -1.910 56.290 58.200 0.000 0.000 1.085 79 S CB 1.816 65.064 63.200 0.080 0.000 1.028 79 S HN -0.012 nan 8.310 nan 0.000 0.489 80 P HA 0.005 nan 4.420 nan 0.000 0.233 80 P C 0.205 177.302 177.300 -0.338 0.000 1.167 80 P CA 0.775 63.682 63.100 -0.321 0.000 0.770 80 P CB -0.170 31.257 31.700 -0.455 0.000 0.837 81 Y N -0.454 119.867 120.300 0.036 0.000 2.490 81 Y HA 0.166 4.715 4.550 -0.001 0.000 0.281 81 Y C 1.518 177.455 175.900 0.062 0.000 1.174 81 Y CA -0.143 57.984 58.100 0.044 0.000 1.295 81 Y CB -0.606 37.876 38.460 0.036 0.000 1.062 81 Y HN -0.132 nan 8.280 nan 0.000 0.522 82 S N 0.180 115.970 115.700 0.151 0.000 2.645 82 S HA 0.151 4.620 4.470 -0.001 0.000 0.266 82 S C -0.530 174.173 174.600 0.171 0.000 1.258 82 S CA -0.772 57.525 58.200 0.161 0.000 0.990 82 S CB 0.381 63.660 63.200 0.132 0.000 0.967 82 S HN 0.193 nan 8.310 nan 0.000 0.556 83 F N 2.331 122.312 119.950 0.051 0.000 2.571 83 F HA 0.062 4.588 4.527 -0.001 0.000 0.390 83 F C 1.326 177.148 175.800 0.037 0.000 1.043 83 F CA -0.005 58.019 58.000 0.039 0.000 1.164 83 F CB 0.296 39.315 39.000 0.031 0.000 1.049 83 F HN 0.455 nan 8.300 nan 0.000 0.552 84 Q N 4.797 124.301 119.800 -0.492 0.000 2.392 84 Q HA 0.265 4.604 4.340 -0.001 0.000 0.203 84 Q C 1.021 176.653 176.000 -0.614 0.000 0.917 84 Q CA 0.648 56.215 55.803 -0.394 0.000 0.939 84 Q CB 0.028 28.661 28.738 -0.175 0.000 1.063 84 Q HN 1.006 nan 8.270 nan 0.000 0.516 85 G N 0.110 108.100 108.800 -1.351 0.000 2.612 85 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.686 85 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.686 85 G C -0.036 174.534 174.900 -0.551 0.000 1.274 85 G CA -0.572 43.945 45.100 -0.972 0.000 0.849 85 G HN 0.162 nan 8.290 nan 0.000 0.595 86 L N 1.679 122.728 121.223 -0.290 0.000 2.558 86 L HA 0.392 4.732 4.340 -0.001 0.000 0.225 86 L C 2.188 178.886 176.870 -0.287 0.000 1.128 86 L CA 1.139 55.886 54.840 -0.156 0.000 0.868 86 L CB -0.920 41.111 42.059 -0.046 0.000 1.006 86 L HN 2.075 nan 8.230 nan 0.000 0.454 87 G N 0.799 109.253 108.800 -0.576 0.000 2.528 87 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.262 87 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.262 87 G C 0.446 174.933 174.900 -0.688 0.000 1.200 87 G CA 0.161 44.763 45.100 -0.831 0.000 0.951 87 G HN 0.086 nan 8.290 nan 0.000 0.566 88 L N 1.070 122.101 121.223 -0.320 0.000 2.043 88 L HA -0.026 4.313 4.340 -0.001 0.000 0.212 88 L C 2.559 179.245 176.870 -0.308 0.000 1.075 88 L CA 3.276 57.967 54.840 -0.248 0.000 0.752 88 L CB -0.843 41.150 42.059 -0.110 0.000 0.891 88 L HN 0.798 nan 8.230 nan 0.000 0.432 89 E N -0.941 119.126 120.200 -0.220 0.000 2.110 89 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 89 E C 2.040 178.531 176.600 -0.183 0.000 0.988 89 E CA 1.097 57.400 56.400 -0.163 0.000 0.804 89 E CB -0.344 29.302 29.700 -0.090 0.000 0.745 89 E HN 0.657 nan 8.360 nan 0.000 0.458 90 G N 1.334 109.994 108.800 -0.232 0.000 2.418 90 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 90 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 90 G C 1.646 176.403 174.900 -0.238 0.000 1.158 90 G CA 0.547 45.518 45.100 -0.216 0.000 0.771 90 G HN 0.182 nan 8.290 nan 0.000 0.545 91 L N -0.018 121.008 121.223 -0.329 0.000 2.012 91 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 91 L C 3.007 179.671 176.870 -0.344 0.000 1.073 91 L CA 1.617 56.263 54.840 -0.322 0.000 0.748 91 L CB -0.359 41.449 42.059 -0.419 0.000 0.891 91 L HN 0.204 nan 8.230 nan 0.000 0.431 92 K N -0.324 119.806 120.400 -0.449 0.000 2.057 92 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 92 K C 1.975 178.520 176.600 -0.092 0.000 1.049 92 K CA 1.076 57.220 56.287 -0.239 0.000 0.931 92 K CB -0.230 32.161 32.500 -0.180 0.000 0.714 92 K HN 0.046 nan 8.250 nan 0.000 0.440 93 L N 0.681 121.837 121.223 -0.111 0.000 2.046 93 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 93 L C 2.204 178.982 176.870 -0.152 0.000 1.077 93 L CA 1.304 56.075 54.840 -0.114 0.000 0.747 93 L CB -0.790 41.213 42.059 -0.093 0.000 0.896 93 L HN 0.150 nan 8.230 nan 0.000 0.432 94 L N -0.511 120.639 121.223 -0.121 0.000 2.056 94 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 94 L C 2.789 179.620 176.870 -0.066 0.000 1.078 94 L CA 1.459 56.238 54.840 -0.101 0.000 0.749 94 L CB -0.486 41.529 42.059 -0.073 0.000 0.901 94 L HN 0.206 nan 8.230 nan 0.000 0.433 95 R N -0.086 120.407 120.500 -0.011 0.000 2.083 95 R HA -0.206 4.133 4.340 -0.001 0.000 0.237 95 R C 2.515 178.813 176.300 -0.004 0.000 1.137 95 R CA 2.091 58.217 56.100 0.042 0.000 0.951 95 R CB -0.635 29.773 30.300 0.179 0.000 0.851 95 R HN 0.372 nan 8.270 nan 0.000 0.434 96 R N -0.356 120.125 120.500 -0.031 0.000 2.091 96 R HA -0.090 4.249 4.340 -0.001 0.000 0.238 96 R C 2.041 178.255 176.300 -0.143 0.000 1.136 96 R CA 1.670 57.733 56.100 -0.062 0.000 0.959 96 R CB -0.469 29.793 30.300 -0.062 0.000 0.856 96 R HN 0.375 nan 8.270 nan 0.000 0.437 97 A N 0.001 122.685 122.820 -0.227 0.000 1.972 97 A HA -0.047 4.272 4.320 -0.001 0.000 0.219 97 A C 2.270 179.763 177.584 -0.151 0.000 1.169 97 A CA 1.593 53.468 52.037 -0.269 0.000 0.635 97 A CB -0.935 17.886 19.000 -0.299 0.000 0.810 97 A HN 0.587 nan 8.150 nan 0.000 0.446 98 G N -0.086 108.655 108.800 -0.098 0.000 2.404 98 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.215 98 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.215 98 G C 1.135 176.013 174.900 -0.037 0.000 1.174 98 G CA 1.123 46.190 45.100 -0.054 0.000 0.780 98 G HN 0.464 nan 8.290 nan 0.000 0.537 99 D N 0.843 121.224 120.400 -0.031 0.000 2.097 99 D HA -0.078 4.562 4.640 -0.001 0.000 0.195 99 D C 2.366 178.655 176.300 -0.018 0.000 0.989 99 D CA 0.884 54.876 54.000 -0.014 0.000 0.827 99 D CB -0.332 40.468 40.800 0.001 0.000 0.966 99 D HN 0.413 nan 8.370 nan 0.000 0.456 100 E N 0.454 120.632 120.200 -0.036 0.000 2.118 100 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 100 E C 1.762 178.345 176.600 -0.030 0.000 0.992 100 E CA 1.067 57.449 56.400 -0.030 0.000 0.804 100 E CB 0.003 29.668 29.700 -0.058 0.000 0.741 100 E HN 0.194 nan 8.360 nan 0.000 0.458 101 A N 0.024 122.817 122.820 -0.045 0.000 2.238 101 A HA 0.308 4.627 4.320 -0.001 0.000 0.210 101 A C 1.461 179.035 177.584 -0.017 0.000 1.179 101 A CA 0.688 52.705 52.037 -0.034 0.000 0.827 101 A CB 0.190 19.160 19.000 -0.049 0.000 0.856 101 A HN 0.267 nan 8.150 nan 0.000 0.488 102 G N -0.492 108.300 108.800 -0.013 0.000 2.289 102 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.280 102 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.280 102 G C -0.341 174.561 174.900 0.003 0.000 1.089 102 G CA 0.448 45.547 45.100 -0.002 0.000 0.939 102 G HN 0.537 nan 8.290 nan 0.000 0.499 103 L N -0.194 121.028 121.223 -0.000 0.000 2.408 103 L HA 0.550 4.889 4.340 -0.001 0.000 0.268 103 L C -2.173 174.704 176.870 0.013 0.000 0.986 103 L CA -2.526 52.321 54.840 0.011 0.000 0.820 103 L CB 2.593 44.655 42.059 0.005 0.000 1.303 103 L HN -0.074 nan 8.230 nan 0.000 0.411 104 P HA 0.168 nan 4.420 nan 0.000 0.272 104 P C -1.037 176.276 177.300 0.022 0.000 1.230 104 P CA -0.387 62.727 63.100 0.025 0.000 0.788 104 P CB 0.910 32.629 31.700 0.033 0.000 0.949 105 V N 0.167 120.094 119.914 0.020 0.000 2.715 105 V HA 0.761 4.880 4.120 -0.001 0.000 0.310 105 V C -0.718 175.391 176.094 0.026 0.000 1.054 105 V CA -1.024 61.286 62.300 0.017 0.000 0.928 105 V CB 2.041 33.871 31.823 0.011 0.000 1.007 105 V HN 0.389 nan 8.190 nan 0.000 0.437 106 V N 3.462 123.389 119.914 0.022 0.000 2.656 106 V HA 0.873 4.993 4.120 -0.001 0.000 0.307 106 V C -0.362 175.748 176.094 0.027 0.000 1.051 106 V CA 0.573 62.889 62.300 0.027 0.000 0.893 106 V CB 1.977 33.815 31.823 0.024 0.000 0.999 106 V HN 1.397 nan 8.190 nan 0.000 0.426 107 T N 3.910 118.487 114.554 0.040 0.000 2.883 107 T HA 0.423 4.772 4.350 -0.001 0.000 0.301 107 T C -0.912 173.826 174.700 0.063 0.000 1.158 107 T CA -0.413 61.715 62.100 0.047 0.000 1.007 107 T CB 1.768 70.666 68.868 0.049 0.000 1.186 107 T HN 1.011 nan 8.240 nan 0.000 0.499 108 E N 1.716 121.959 120.200 0.071 0.000 2.360 108 E HA 0.441 4.790 4.350 -0.001 0.000 0.269 108 E C -0.755 175.915 176.600 0.118 0.000 1.022 108 E CA -0.428 56.014 56.400 0.070 0.000 0.887 108 E CB 0.873 30.607 29.700 0.058 0.000 0.990 108 E HN 0.370 nan 8.360 nan 0.000 0.426 109 V N 5.836 125.785 119.914 0.059 0.000 2.483 109 V HA 0.212 4.331 4.120 -0.001 0.000 0.295 109 V C -0.059 176.015 176.094 -0.032 0.000 1.035 109 V CA -0.407 61.913 62.300 0.033 0.000 0.896 109 V CB 1.512 33.346 31.823 0.019 0.000 0.986 109 V HN 0.813 nan 8.190 nan 0.000 0.447 110 L N 4.099 125.272 121.223 -0.083 0.000 2.749 110 L HA 0.565 4.904 4.340 -0.001 0.000 0.242 110 L C 0.211 176.959 176.870 -0.205 0.000 1.103 110 L CA 0.611 55.376 54.840 -0.125 0.000 0.906 110 L CB 0.276 42.277 42.059 -0.097 0.000 1.228 110 L HN 0.704 nan 8.230 nan 0.000 0.517 111 D N -0.863 119.369 120.400 -0.280 0.000 2.896 111 D HA 0.279 4.918 4.640 -0.001 0.000 0.241 111 D C -2.111 174.034 176.300 -0.258 0.000 1.188 111 D CA -1.764 52.015 54.000 -0.369 0.000 0.879 111 D CB 2.851 43.181 40.800 -0.783 0.000 1.553 111 D HN -0.217 nan 8.370 nan 0.000 0.515 112 P HA -0.066 nan 4.420 nan 0.000 0.222 112 P C 0.814 178.059 177.300 -0.092 0.000 1.147 112 P CA 0.677 63.709 63.100 -0.114 0.000 0.790 112 P CB 0.414 32.059 31.700 -0.092 0.000 0.780 113 R N -1.513 118.905 120.500 -0.137 0.000 2.307 113 R HA -0.021 4.318 4.340 -0.001 0.000 0.199 113 R C 1.549 177.878 176.300 0.048 0.000 1.000 113 R CA 0.570 56.630 56.100 -0.067 0.000 1.023 113 R CB -0.564 29.682 30.300 -0.090 0.000 0.908 113 R HN 0.338 nan 8.270 nan 0.000 0.473 114 H N -0.997 117.989 119.070 -0.141 0.000 2.575 114 H HA 0.134 4.689 4.556 -0.001 0.000 0.267 114 H C 1.799 177.074 175.328 -0.088 0.000 0.966 114 H CA -0.147 55.797 56.048 -0.173 0.000 1.165 114 H CB 0.349 29.882 29.762 -0.381 0.000 1.433 114 H HN -0.097 nan 8.280 nan 0.000 0.544 115 V N 0.557 120.504 119.914 0.054 0.000 2.295 115 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 115 V C 2.446 178.566 176.094 0.044 0.000 1.049 115 V CA 1.810 64.130 62.300 0.034 0.000 1.024 115 V CB -0.089 31.739 31.823 0.008 0.000 0.648 115 V HN 0.417 nan 8.190 nan 0.000 0.447 116 E N 0.040 120.264 120.200 0.039 0.000 2.051 116 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 116 E C 2.338 178.969 176.600 0.052 0.000 0.991 116 E CA 2.007 58.427 56.400 0.034 0.000 0.799 116 E CB -0.248 29.466 29.700 0.025 0.000 0.748 116 E HN 0.624 nan 8.360 nan 0.000 0.449 117 T N 0.830 115.429 114.554 0.075 0.000 2.746 117 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 117 T C 2.083 176.911 174.700 0.214 0.000 1.039 117 T CA 1.293 63.470 62.100 0.130 0.000 1.142 117 T CB -0.192 68.734 68.868 0.097 0.000 0.866 117 T HN -0.007 nan 8.240 nan 0.000 0.444 118 V N 1.441 121.457 119.914 0.170 0.000 2.358 118 V HA -0.138 3.982 4.120 -0.001 0.000 0.246 118 V C 2.672 178.859 176.094 0.156 0.000 1.047 118 V CA 1.599 64.022 62.300 0.205 0.000 1.035 118 V CB -0.859 31.064 31.823 0.167 0.000 0.658 118 V HN 0.415 nan 8.190 nan 0.000 0.452 119 S N -0.147 115.605 115.700 0.086 0.000 2.420 119 S HA -0.229 4.240 4.470 -0.001 0.000 0.237 119 S C 2.056 176.652 174.600 -0.006 0.000 1.023 119 S CA 1.538 59.762 58.200 0.040 0.000 0.991 119 S CB -0.343 62.870 63.200 0.022 0.000 0.792 119 S HN 0.586 nan 8.310 nan 0.000 0.488 120 R N -0.607 119.861 120.500 -0.053 0.000 2.115 120 R HA -0.034 4.305 4.340 -0.001 0.000 0.230 120 R C 1.423 177.495 176.300 -0.381 0.000 1.111 120 R CA 1.281 57.228 56.100 -0.256 0.000 0.976 120 R CB -0.230 29.806 30.300 -0.441 0.000 0.870 120 R HN 0.484 nan 8.270 nan 0.000 0.445 121 Y N -0.627 119.684 120.300 0.018 0.000 2.507 121 Y HA 0.361 4.911 4.550 -0.001 0.000 0.263 121 Y C 0.860 176.765 175.900 0.009 0.000 1.093 121 Y CA -0.178 57.928 58.100 0.011 0.000 1.285 121 Y CB 0.568 39.034 38.460 0.010 0.000 1.115 121 Y HN -0.034 nan 8.280 nan 0.000 0.533 122 A N -0.110 122.787 122.820 0.128 0.000 2.337 122 A HA 0.396 4.716 4.320 -0.001 0.000 0.331 122 A C 0.122 177.735 177.584 0.047 0.000 1.137 122 A CA -0.515 51.573 52.037 0.085 0.000 0.807 122 A CB 0.709 19.762 19.000 0.088 0.000 1.250 122 A HN 0.187 nan 8.150 nan 0.000 0.468 123 D N 0.346 120.769 120.400 0.038 0.000 2.271 123 D HA 0.070 4.709 4.640 -0.001 0.000 0.206 123 D C 0.228 176.545 176.300 0.029 0.000 0.967 123 D CA 1.194 55.210 54.000 0.028 0.000 0.867 123 D CB 0.273 41.088 40.800 0.025 0.000 0.960 123 D HN 0.551 nan 8.370 nan 0.000 0.509 124 M N 0.907 120.526 119.600 0.032 0.000 2.386 124 M HA 0.309 4.788 4.480 -0.001 0.000 0.293 124 M C -1.855 174.463 176.300 0.031 0.000 1.120 124 M CA -0.559 54.758 55.300 0.028 0.000 0.909 124 M CB 2.360 34.975 32.600 0.025 0.000 1.661 124 M HN -0.286 nan 8.290 nan 0.000 0.452 125 L N 3.475 124.713 121.223 0.026 0.000 2.312 125 L HA 0.470 4.809 4.340 -0.001 0.000 0.281 125 L C -0.284 176.592 176.870 0.010 0.000 1.070 125 L CA -0.442 54.413 54.840 0.025 0.000 0.805 125 L CB 1.546 43.617 42.059 0.021 0.000 1.174 125 L HN 0.678 nan 8.230 nan 0.000 0.434 126 Q N 3.661 123.467 119.800 0.010 0.000 2.307 126 Q HA 0.475 4.814 4.340 -0.001 0.000 0.262 126 Q C -1.140 174.842 176.000 -0.030 0.000 0.961 126 Q CA -0.578 55.218 55.803 -0.011 0.000 0.882 126 Q CB 1.624 30.358 28.738 -0.007 0.000 1.264 126 Q HN 0.589 nan 8.270 nan 0.000 0.446 127 I N 3.892 124.429 120.570 -0.055 0.000 2.297 127 I HA 0.296 4.466 4.170 -0.001 0.000 0.291 127 I C 0.817 176.868 176.117 -0.110 0.000 1.033 127 I CA -0.553 60.696 61.300 -0.085 0.000 1.253 127 I CB 1.126 39.067 38.000 -0.099 0.000 1.396 127 I HN 0.716 nan 8.210 nan 0.000 0.476 128 G N 3.787 112.517 108.800 -0.118 0.000 2.569 128 G HA2 0.302 4.261 3.960 -0.001 0.000 0.249 128 G HA3 0.302 4.261 3.960 -0.001 0.000 0.249 128 G C 1.052 175.832 174.900 -0.201 0.000 1.216 128 G CA 0.137 45.150 45.100 -0.145 0.000 0.845 128 G HN 0.820 nan 8.290 nan 0.000 0.568 129 A N 1.382 124.057 122.820 -0.241 0.000 1.940 129 A HA -0.197 4.123 4.320 -0.001 0.000 0.221 129 A C 2.367 179.693 177.584 -0.430 0.000 1.190 129 A CA 1.820 53.654 52.037 -0.337 0.000 0.647 129 A CB -0.357 18.421 19.000 -0.370 0.000 0.821 129 A HN 0.698 nan 8.150 nan 0.000 0.457 130 R N -0.804 119.475 120.500 -0.368 0.000 2.328 130 R HA 0.009 4.349 4.340 -0.001 0.000 0.207 130 R C 0.437 176.565 176.300 -0.286 0.000 1.056 130 R CA 0.915 56.809 56.100 -0.344 0.000 1.016 130 R CB -0.087 30.099 30.300 -0.189 0.000 0.872 130 R HN 0.442 nan 8.270 nan 0.000 0.471 131 N N -0.345 118.192 118.700 -0.272 0.000 2.170 131 N HA 0.072 4.811 4.740 -0.001 0.000 0.222 131 N C 0.971 176.294 175.510 -0.311 0.000 1.218 131 N CA -0.032 52.856 53.050 -0.270 0.000 0.889 131 N CB 0.477 38.836 38.487 -0.213 0.000 1.083 131 N HN 0.141 nan 8.380 nan 0.000 0.520 132 M N 0.121 119.536 119.600 -0.309 0.000 2.260 132 M HA -0.128 4.351 4.480 -0.001 0.000 0.261 132 M C 0.351 176.415 176.300 -0.394 0.000 1.066 132 M CA 1.715 56.843 55.300 -0.286 0.000 1.082 132 M CB 0.201 32.655 32.600 -0.243 0.000 1.388 132 M HN 0.052 nan 8.290 nan 0.000 0.419 133 Q N -0.187 119.281 119.800 -0.552 0.000 2.186 133 Q HA 0.131 4.470 4.340 -0.001 0.000 0.241 133 Q C -0.469 174.774 176.000 -1.263 0.000 0.849 133 Q CA -0.279 54.897 55.803 -1.045 0.000 1.053 133 Q CB 0.156 28.483 28.738 -0.684 0.000 1.146 133 Q HN 0.257 nan 8.270 nan 0.000 0.475 134 N N 0.564 118.797 118.700 -0.777 0.000 2.807 134 N HA 0.043 4.783 4.740 -0.001 0.000 0.259 134 N C 0.123 175.327 175.510 -0.509 0.000 1.149 134 N CA -0.011 52.711 53.050 -0.547 0.000 1.042 134 N CB 0.072 38.358 38.487 -0.335 0.000 1.367 134 N HN 0.084 nan 8.380 nan 0.000 0.516 135 F N 2.629 122.392 119.950 -0.311 0.000 2.171 135 F HA 0.026 4.552 4.527 -0.001 0.000 0.300 135 F C -0.430 175.216 175.800 -0.256 0.000 1.090 135 F CA 0.477 58.208 58.000 -0.448 0.000 1.293 135 F CB -1.553 37.065 39.000 -0.636 0.000 1.013 135 F HN 0.399 nan 8.300 nan 0.000 0.486 136 P HA -0.183 nan 4.420 nan 0.000 0.215 136 P C 2.043 179.310 177.300 -0.054 0.000 1.153 136 P CA 1.107 64.190 63.100 -0.027 0.000 0.853 136 P CB -0.030 31.644 31.700 -0.043 0.000 0.788 137 L N -0.922 120.241 121.223 -0.101 0.000 2.046 137 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 137 L C 2.215 179.039 176.870 -0.077 0.000 1.077 137 L CA 1.732 56.511 54.840 -0.102 0.000 0.747 137 L CB -1.414 40.561 42.059 -0.140 0.000 0.896 137 L HN -0.136 nan 8.230 nan 0.000 0.432 138 L N -0.988 120.181 121.223 -0.089 0.000 2.042 138 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 138 L C 2.755 179.634 176.870 0.016 0.000 1.076 138 L CA 1.401 56.217 54.840 -0.039 0.000 0.749 138 L CB -0.668 41.373 42.059 -0.031 0.000 0.893 138 L HN 0.219 nan 8.230 nan 0.000 0.432 139 R N -0.170 120.353 120.500 0.037 0.000 2.073 139 R HA -0.185 4.155 4.340 -0.001 0.000 0.234 139 R C 2.284 178.599 176.300 0.024 0.000 1.134 139 R CA 1.424 57.560 56.100 0.060 0.000 0.952 139 R CB -0.314 30.033 30.300 0.078 0.000 0.850 139 R HN 0.229 nan 8.270 nan 0.000 0.433 140 E N 0.665 120.867 120.200 0.004 0.000 2.058 140 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 140 E C 1.902 178.501 176.600 -0.002 0.000 0.997 140 E CA 1.215 57.612 56.400 -0.004 0.000 0.801 140 E CB -0.100 29.587 29.700 -0.022 0.000 0.746 140 E HN 0.032 nan 8.360 nan 0.000 0.450 141 V N -0.037 119.872 119.914 -0.009 0.000 2.427 141 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 141 V C 2.209 178.305 176.094 0.003 0.000 1.051 141 V CA 1.714 64.010 62.300 -0.006 0.000 1.048 141 V CB -0.971 30.842 31.823 -0.018 0.000 0.666 141 V HN 0.476 nan 8.190 nan 0.000 0.456 142 G N 0.187 108.990 108.800 0.005 0.000 2.491 142 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 142 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 142 G C 1.714 176.623 174.900 0.016 0.000 1.180 142 G CA 0.795 45.899 45.100 0.007 0.000 0.774 142 G HN 0.448 nan 8.290 nan 0.000 0.562 143 R N 0.635 121.146 120.500 0.018 0.000 2.235 143 R HA 0.012 4.351 4.340 -0.001 0.000 0.213 143 R C 2.885 179.197 176.300 0.020 0.000 1.059 143 R CA 1.073 57.185 56.100 0.020 0.000 0.997 143 R CB -0.088 30.222 30.300 0.017 0.000 0.884 143 R HN 0.529 nan 8.270 nan 0.000 0.462 144 S N -0.564 115.146 115.700 0.017 0.000 2.481 144 S HA 0.000 4.470 4.470 -0.001 0.000 0.231 144 S C 1.704 176.317 174.600 0.022 0.000 0.996 144 S CA 0.664 58.875 58.200 0.017 0.000 0.942 144 S CB 0.085 63.294 63.200 0.015 0.000 0.768 144 S HN 0.469 nan 8.310 nan 0.000 0.520 145 G N 1.180 109.997 108.800 0.029 0.000 2.196 145 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.268 145 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.268 145 G C 0.084 175.006 174.900 0.037 0.000 0.975 145 G CA 0.626 45.749 45.100 0.039 0.000 0.648 145 G HN 0.536 nan 8.290 nan 0.000 0.538 146 K N 0.919 121.336 120.400 0.028 0.000 2.185 146 K HA 0.415 4.734 4.320 -0.001 0.000 0.271 146 K C -2.233 174.384 176.600 0.030 0.000 1.013 146 K CA -2.099 54.204 56.287 0.027 0.000 0.943 146 K CB 0.629 33.143 32.500 0.023 0.000 0.998 146 K HN 0.072 nan 8.250 nan 0.000 0.468 147 P HA 0.062 nan 4.420 nan 0.000 0.269 147 P C -0.683 176.630 177.300 0.021 0.000 1.209 147 P CA -0.202 62.917 63.100 0.031 0.000 0.776 147 P CB 0.523 32.242 31.700 0.031 0.000 0.876 148 V N 3.498 123.420 119.914 0.014 0.000 2.686 148 V HA 0.284 4.403 4.120 -0.001 0.000 0.306 148 V C -0.062 176.028 176.094 -0.007 0.000 1.065 148 V CA -0.634 61.666 62.300 0.001 0.000 0.894 148 V CB 2.081 33.898 31.823 -0.010 0.000 1.004 148 V HN 0.394 nan 8.190 nan 0.000 0.424 149 L N 5.057 126.272 121.223 -0.012 0.000 2.255 149 L HA 0.473 4.812 4.340 -0.001 0.000 0.289 149 L C -0.783 176.062 176.870 -0.043 0.000 1.046 149 L CA -0.521 54.306 54.840 -0.022 0.000 0.816 149 L CB 1.349 43.399 42.059 -0.016 0.000 1.197 149 L HN 0.510 nan 8.230 nan 0.000 0.427 150 L N 5.908 127.099 121.223 -0.053 0.000 2.276 150 L HA 0.348 4.687 4.340 -0.001 0.000 0.286 150 L C -0.316 176.501 176.870 -0.087 0.000 1.024 150 L CA -0.203 54.592 54.840 -0.074 0.000 0.826 150 L CB 0.803 42.818 42.059 -0.073 0.000 1.211 150 L HN 0.380 nan 8.230 nan 0.000 0.422 151 K N 4.879 125.214 120.400 -0.109 0.000 2.205 151 K HA 0.352 4.672 4.320 -0.001 0.000 0.279 151 K C -0.244 176.266 176.600 -0.150 0.000 1.027 151 K CA -0.704 55.508 56.287 -0.126 0.000 0.932 151 K CB 1.299 33.709 32.500 -0.149 0.000 1.032 151 K HN 0.510 nan 8.250 nan 0.000 0.466 152 R N 1.681 122.101 120.500 -0.135 0.000 2.370 152 R HA 0.047 4.386 4.340 -0.001 0.000 0.309 152 R C 0.076 176.262 176.300 -0.190 0.000 1.059 152 R CA -0.096 55.923 56.100 -0.135 0.000 0.981 152 R CB 0.343 30.588 30.300 -0.092 0.000 0.972 152 R HN 0.862 nan 8.270 nan 0.000 0.437 153 G N 3.528 112.186 108.800 -0.236 0.000 2.484 153 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.235 153 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.235 153 G C 0.505 175.246 174.900 -0.265 0.000 1.282 153 G CA -0.555 44.318 45.100 -0.379 0.000 0.857 153 G HN 0.762 nan 8.290 nan 0.000 0.571 154 F N -0.013 119.855 119.950 -0.137 0.000 2.748 154 F HA 0.275 4.802 4.527 -0.001 0.000 0.299 154 F C 1.725 177.527 175.800 0.004 0.000 1.154 154 F CA -0.511 57.427 58.000 -0.103 0.000 1.446 154 F CB -0.184 38.694 39.000 -0.203 0.000 1.112 154 F HN 0.371 nan 8.300 nan 0.000 0.584 155 G N 0.024 108.913 108.800 0.149 0.000 3.393 155 G HA2 0.181 4.140 3.960 -0.001 0.000 0.255 155 G HA3 0.181 4.140 3.960 -0.001 0.000 0.255 155 G C -0.400 174.522 174.900 0.036 0.000 1.097 155 G CA -0.488 44.688 45.100 0.127 0.000 0.780 155 G HN 0.301 nan 8.290 nan 0.000 0.540 156 N N 0.663 119.358 118.700 -0.009 0.000 2.456 156 N HA 0.487 5.227 4.740 -0.001 0.000 0.296 156 N C 0.197 175.715 175.510 0.013 0.000 1.102 156 N CA -0.445 52.595 53.050 -0.016 0.000 0.924 156 N CB 1.506 39.952 38.487 -0.068 0.000 1.186 156 N HN 0.101 nan 8.380 nan 0.000 0.492 157 T N -1.814 112.758 114.554 0.031 0.000 2.849 157 T HA 0.147 4.497 4.350 -0.001 0.000 0.284 157 T C 1.458 176.183 174.700 0.042 0.000 1.004 157 T CA -0.853 61.279 62.100 0.053 0.000 1.021 157 T CB 0.819 69.735 68.868 0.080 0.000 1.013 157 T HN 0.104 nan 8.240 nan 0.000 0.527 158 V N 1.061 121.009 119.914 0.057 0.000 2.324 158 V HA -0.200 3.919 4.120 -0.001 0.000 0.250 158 V C 2.833 178.917 176.094 -0.017 0.000 1.060 158 V CA 2.421 64.728 62.300 0.012 0.000 1.042 158 V CB -1.030 30.823 31.823 0.050 0.000 0.650 158 V HN 1.073 nan 8.190 nan 0.000 0.450 159 E N -0.001 120.271 120.200 0.120 0.000 2.085 159 E HA -0.272 4.077 4.350 -0.001 0.000 0.194 159 E C 2.203 178.846 176.600 0.071 0.000 0.994 159 E CA 1.704 58.202 56.400 0.163 0.000 0.801 159 E CB -0.079 29.825 29.700 0.340 0.000 0.743 159 E HN 0.746 nan 8.360 nan 0.000 0.453 160 E N 0.334 120.576 120.200 0.069 0.000 2.110 160 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 160 E C 2.169 178.791 176.600 0.036 0.000 0.988 160 E CA 0.857 57.297 56.400 0.065 0.000 0.804 160 E CB -0.128 29.607 29.700 0.058 0.000 0.745 160 E HN 0.203 nan 8.360 nan 0.000 0.458 161 L N 1.037 122.252 121.223 -0.012 0.000 2.017 161 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 161 L C 2.036 178.871 176.870 -0.057 0.000 1.073 161 L CA 1.602 56.413 54.840 -0.047 0.000 0.745 161 L CB -0.369 41.645 42.059 -0.075 0.000 0.894 161 L HN 0.098 nan 8.230 nan 0.000 0.432 162 L N -0.431 120.733 121.223 -0.099 0.000 2.042 162 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 162 L C 2.706 179.545 176.870 -0.051 0.000 1.076 162 L CA 1.341 56.106 54.840 -0.126 0.000 0.749 162 L CB -1.085 40.837 42.059 -0.228 0.000 0.893 162 L HN 0.387 nan 8.230 nan 0.000 0.432 163 A N -0.052 122.774 122.820 0.010 0.000 1.933 163 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 163 A C 2.525 180.226 177.584 0.195 0.000 1.175 163 A CA 1.795 53.873 52.037 0.068 0.000 0.628 163 A CB -0.681 18.378 19.000 0.097 0.000 0.814 163 A HN 0.416 nan 8.150 nan 0.000 0.444 164 A N -0.166 122.776 122.820 0.203 0.000 1.898 164 A HA 0.222 4.542 4.320 -0.001 0.000 0.216 164 A C 2.510 180.190 177.584 0.161 0.000 1.181 164 A CA 1.859 54.052 52.037 0.261 0.000 0.620 164 A CB -1.053 18.005 19.000 0.098 0.000 0.819 164 A HN 1.082 nan 8.150 nan 0.000 0.442 165 A N -0.143 122.696 122.820 0.033 0.000 1.948 165 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 165 A C 1.921 179.471 177.584 -0.057 0.000 1.177 165 A CA 2.287 54.300 52.037 -0.040 0.000 0.636 165 A CB -0.555 18.383 19.000 -0.104 0.000 0.815 165 A HN 0.561 nan 8.150 nan 0.000 0.449 166 E N -1.081 119.093 120.200 -0.043 0.000 2.160 166 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 166 E C 1.554 178.083 176.600 -0.118 0.000 0.991 166 E CA 1.502 57.827 56.400 -0.125 0.000 0.810 166 E CB -0.466 29.152 29.700 -0.136 0.000 0.742 166 E HN 0.734 nan 8.360 nan 0.000 0.466 167 Y N -0.185 120.061 120.300 -0.090 0.000 2.274 167 Y HA -0.121 4.428 4.550 -0.001 0.000 0.290 167 Y C 1.987 177.833 175.900 -0.090 0.000 1.145 167 Y CA 1.406 59.466 58.100 -0.067 0.000 1.203 167 Y CB -0.032 38.441 38.460 0.022 0.000 0.984 167 Y HN 0.120 nan 8.280 nan 0.000 0.533 168 I N -1.040 119.552 120.570 0.038 0.000 2.277 168 I HA -0.248 3.921 4.170 -0.001 0.000 0.243 168 I C 2.004 178.023 176.117 -0.164 0.000 1.094 168 I CA 0.826 62.102 61.300 -0.040 0.000 1.393 168 I CB -0.490 37.479 38.000 -0.051 0.000 1.078 168 I HN 0.142 nan 8.210 nan 0.000 0.417 169 L N 0.567 121.599 121.223 -0.318 0.000 2.042 169 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 169 L C 2.574 179.182 176.870 -0.436 0.000 1.076 169 L CA 1.465 55.906 54.840 -0.666 0.000 0.749 169 L CB -0.675 40.821 42.059 -0.937 0.000 0.893 169 L HN 0.296 nan 8.230 nan 0.000 0.432 170 L N -0.303 120.769 121.223 -0.252 0.000 2.265 170 L HA -0.171 4.168 4.340 -0.001 0.000 0.215 170 L C 2.312 179.147 176.870 -0.058 0.000 1.117 170 L CA 0.770 55.529 54.840 -0.134 0.000 0.782 170 L CB -0.311 41.658 42.059 -0.149 0.000 0.914 170 L HN 0.305 nan 8.230 nan 0.000 0.441 171 E N -0.178 119.991 120.200 -0.050 0.000 2.502 171 E HA 0.020 4.369 4.350 -0.001 0.000 0.194 171 E C 1.493 178.109 176.600 0.027 0.000 1.062 171 E CA 0.769 57.168 56.400 -0.002 0.000 0.867 171 E CB 0.237 29.941 29.700 0.007 0.000 0.888 171 E HN 0.479 nan 8.360 nan 0.000 0.510 172 G N 2.233 111.055 108.800 0.036 0.000 2.141 172 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.242 172 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.242 172 G C 0.112 175.136 174.900 0.208 0.000 0.982 172 G CA 0.174 45.381 45.100 0.179 0.000 0.662 172 G HN 0.235 nan 8.290 nan 0.000 0.527 173 N N -0.083 118.647 118.700 0.049 0.000 2.485 173 N HA 0.440 5.179 4.740 -0.001 0.000 0.243 173 N C 0.387 175.900 175.510 0.005 0.000 0.987 173 N CA -1.069 52.026 53.050 0.075 0.000 0.940 173 N CB 0.336 38.837 38.487 0.025 0.000 1.122 173 N HN 0.241 nan 8.380 nan 0.000 0.509 174 W N 1.369 122.687 121.300 0.029 0.000 3.316 174 W HA 0.260 4.919 4.660 -0.001 0.000 0.327 174 W C 0.297 176.842 176.519 0.045 0.000 1.232 174 W CA -0.264 57.108 57.345 0.045 0.000 1.805 174 W CB 0.311 29.794 29.460 0.038 0.000 1.090 174 W HN 0.448 nan 8.180 nan 0.000 0.654 175 Q N 1.167 121.076 119.800 0.182 0.000 3.091 175 Q HA 0.276 4.616 4.340 -0.001 0.000 0.301 175 Q C -0.428 175.611 176.000 0.066 0.000 1.337 175 Q CA -0.114 55.761 55.803 0.119 0.000 1.083 175 Q CB 0.505 29.298 28.738 0.092 0.000 1.477 175 Q HN -0.152 nan 8.270 nan 0.000 0.537 176 V N 1.507 121.457 119.914 0.059 0.000 2.409 176 V HA 0.350 4.469 4.120 -0.001 0.000 0.291 176 V C -0.087 176.011 176.094 0.006 0.000 1.020 176 V CA -0.823 61.483 62.300 0.010 0.000 0.848 176 V CB 1.825 33.629 31.823 -0.032 0.000 0.990 176 V HN 0.212 nan 8.190 nan 0.000 0.430 177 V N 6.458 126.369 119.914 -0.006 0.000 2.435 177 V HA 0.484 4.604 4.120 -0.001 0.000 0.290 177 V C -0.029 176.045 176.094 -0.033 0.000 1.030 177 V CA -0.548 61.745 62.300 -0.013 0.000 0.881 177 V CB 1.698 33.519 31.823 -0.004 0.000 0.983 177 V HN 0.643 nan 8.190 nan 0.000 0.445 178 L N 4.817 126.012 121.223 -0.045 0.000 2.357 178 L HA 0.651 4.991 4.340 -0.001 0.000 0.273 178 L C -0.554 176.287 176.870 -0.048 0.000 1.080 178 L CA -0.689 54.116 54.840 -0.059 0.000 0.803 178 L CB 1.570 43.582 42.059 -0.078 0.000 1.174 178 L HN 0.339 nan 8.230 nan 0.000 0.443 179 V N 1.075 120.956 119.914 -0.055 0.000 2.443 179 V HA 0.235 4.354 4.120 -0.001 0.000 0.293 179 V C -0.292 175.770 176.094 -0.054 0.000 1.021 179 V CA -0.672 61.600 62.300 -0.047 0.000 0.848 179 V CB 1.598 33.392 31.823 -0.049 0.000 0.998 179 V HN 0.693 nan 8.190 nan 0.000 0.424 180 E N 4.781 124.960 120.200 -0.036 0.000 2.152 180 E HA 0.412 4.761 4.350 -0.001 0.000 0.285 180 E C 0.481 177.067 176.600 -0.023 0.000 1.043 180 E CA -0.423 55.959 56.400 -0.031 0.000 0.839 180 E CB 0.716 30.407 29.700 -0.014 0.000 1.069 180 E HN 0.647 nan 8.360 nan 0.000 0.399 181 R N 3.134 123.607 120.500 -0.045 0.000 2.590 181 R HA 0.489 4.828 4.340 -0.001 0.000 0.410 181 R C 0.122 176.385 176.300 -0.062 0.000 1.010 181 R CA -0.209 55.862 56.100 -0.049 0.000 1.155 181 R CB 0.010 30.243 30.300 -0.111 0.000 1.455 181 R HN 0.604 nan 8.270 nan 0.000 0.567 182 G N 0.928 109.717 108.800 -0.018 0.000 2.712 182 G HA2 0.006 3.966 3.960 -0.001 0.000 0.686 182 G HA3 0.006 3.966 3.960 -0.001 0.000 0.686 182 G C -0.512 174.414 174.900 0.043 0.000 1.181 182 G CA -0.470 44.656 45.100 0.043 0.000 0.762 182 G HN 0.536 nan 8.290 nan 0.000 0.641 183 I N -1.518 119.141 120.570 0.148 0.000 3.067 183 I HA 0.838 5.008 4.170 -0.001 0.000 0.312 183 I C 0.205 176.494 176.117 0.286 0.000 1.073 183 I CA -1.636 59.787 61.300 0.206 0.000 1.016 183 I CB 1.956 40.031 38.000 0.126 0.000 1.227 183 I HN 0.446 nan 8.210 nan 0.000 0.456 184 R N 2.691 123.363 120.500 0.288 0.000 2.296 184 R HA 0.365 4.704 4.340 -0.001 0.000 0.323 184 R C -0.222 176.122 176.300 0.073 0.000 1.067 184 R CA 0.127 56.334 56.100 0.179 0.000 0.946 184 R CB 0.555 30.972 30.300 0.196 0.000 0.991 184 R HN 0.972 nan 8.270 nan 0.000 0.448 185 T N -1.068 113.472 114.554 -0.024 0.000 2.831 185 T HA 0.337 4.686 4.350 -0.001 0.000 0.287 185 T C 1.070 175.687 174.700 -0.138 0.000 1.070 185 T CA -0.846 61.187 62.100 -0.110 0.000 1.010 185 T CB 0.729 69.424 68.868 -0.289 0.000 1.264 185 T HN 0.386 nan 8.240 nan 0.000 0.532 186 F N -0.506 119.448 119.950 0.006 0.000 2.546 186 F HA 0.323 4.850 4.527 0.000 0.000 0.298 186 F C 0.737 176.526 175.800 -0.019 0.000 1.120 186 F CA -0.223 57.772 58.000 -0.008 0.000 1.456 186 F CB -0.825 38.174 39.000 -0.001 0.000 1.088 186 F HN 0.560 nan 8.300 nan 0.000 0.572 187 E N 3.939 123.801 120.200 -0.564 0.000 2.328 187 E HA 0.108 4.457 4.350 -0.001 0.000 0.265 187 E C -1.754 174.769 176.600 -0.128 0.000 1.057 187 E CA -2.155 54.069 56.400 -0.293 0.000 0.916 187 E CB 0.648 30.127 29.700 -0.370 0.000 0.993 187 E HN 0.124 nan 8.360 nan 0.000 0.446 188 P HA 0.020 nan 4.420 nan 0.000 0.257 188 P C 0.517 177.778 177.300 -0.065 0.000 1.241 188 P CA 0.252 63.317 63.100 -0.059 0.000 0.816 188 P CB 0.382 32.072 31.700 -0.018 0.000 1.150 189 S N -0.728 114.942 115.700 -0.050 0.000 2.522 189 S HA 0.032 4.501 4.470 -0.001 0.000 0.227 189 S C 0.911 175.480 174.600 -0.052 0.000 0.986 189 S CA 0.390 58.566 58.200 -0.040 0.000 0.929 189 S CB -1.240 61.948 63.200 -0.020 0.000 0.769 189 S HN 0.303 nan 8.310 nan 0.000 0.529 190 T N -1.776 112.733 114.554 -0.075 0.000 2.907 190 T HA 0.537 4.887 4.350 -0.001 0.000 0.292 190 T C 0.360 174.976 174.700 -0.140 0.000 1.043 190 T CA -1.058 60.999 62.100 -0.073 0.000 1.003 190 T CB 2.144 70.990 68.868 -0.038 0.000 1.084 190 T HN 0.039 nan 8.240 nan 0.000 0.483 191 R N -0.158 120.252 120.500 -0.150 0.000 2.091 191 R HA 0.099 4.438 4.340 -0.001 0.000 0.238 191 R C -0.487 175.398 176.300 -0.690 0.000 1.136 191 R CA 1.405 57.291 56.100 -0.356 0.000 0.959 191 R CB -0.013 30.181 30.300 -0.175 0.000 0.856 191 R HN 0.655 nan 8.270 nan 0.000 0.437 192 F N -2.592 117.324 119.950 -0.057 0.000 2.664 192 F HA 0.285 4.812 4.527 -0.000 0.000 0.317 192 F C -0.446 175.325 175.800 -0.049 0.000 1.108 192 F CA -1.042 56.921 58.000 -0.062 0.000 0.957 192 F CB 2.011 40.992 39.000 -0.032 0.000 1.365 192 F HN -0.382 nan 8.300 nan 0.000 0.475 193 T N 2.938 117.583 114.554 0.151 0.000 2.753 193 T HA 0.358 4.707 4.350 -0.001 0.000 0.297 193 T C -0.642 174.103 174.700 0.076 0.000 0.981 193 T CA -0.321 61.811 62.100 0.054 0.000 0.956 193 T CB 0.447 69.301 68.868 -0.024 0.000 0.936 193 T HN 0.369 nan 8.240 nan 0.000 0.463 194 L N 3.972 125.234 121.223 0.065 0.000 2.462 194 L HA 0.244 4.583 4.340 -0.001 0.000 0.272 194 L C 0.192 177.081 176.870 0.033 0.000 1.166 194 L CA 0.160 55.032 54.840 0.052 0.000 0.880 194 L CB 0.330 42.418 42.059 0.049 0.000 1.142 194 L HN 0.436 nan 8.230 nan 0.000 0.473 195 D N 3.698 124.116 120.400 0.030 0.000 2.499 195 D HA 0.124 4.763 4.640 -0.001 0.000 0.225 195 D C 1.080 177.391 176.300 0.019 0.000 1.124 195 D CA -0.024 53.990 54.000 0.024 0.000 0.938 195 D CB 0.768 41.584 40.800 0.027 0.000 1.014 195 D HN 0.420 nan 8.370 nan 0.000 0.517 196 V N 1.928 121.853 119.914 0.017 0.000 2.548 196 V HA -0.046 4.073 4.120 -0.001 0.000 0.249 196 V C 2.177 178.280 176.094 0.015 0.000 1.055 196 V CA 1.380 63.688 62.300 0.014 0.000 1.065 196 V CB -0.834 30.995 31.823 0.011 0.000 0.681 196 V HN 0.363 nan 8.190 nan 0.000 0.462 197 A N 1.084 123.916 122.820 0.020 0.000 1.948 197 A HA -0.072 4.247 4.320 -0.001 0.000 0.220 197 A C 2.515 180.117 177.584 0.030 0.000 1.177 197 A CA 2.649 54.702 52.037 0.026 0.000 0.636 197 A CB -1.119 17.900 19.000 0.031 0.000 0.815 197 A HN 1.007 nan 8.150 nan 0.000 0.449 198 A N -0.623 122.214 122.820 0.027 0.000 1.933 198 A HA 0.006 4.325 4.320 -0.001 0.000 0.218 198 A C 2.215 179.802 177.584 0.005 0.000 1.175 198 A CA 1.731 53.782 52.037 0.023 0.000 0.628 198 A CB -0.918 18.092 19.000 0.016 0.000 0.814 198 A HN 0.416 nan 8.150 nan 0.000 0.444 199 V N -0.139 119.777 119.914 0.003 0.000 2.287 199 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 199 V C 3.046 179.140 176.094 -0.000 0.000 1.053 199 V CA 2.142 64.439 62.300 -0.004 0.000 1.027 199 V CB -1.262 30.561 31.823 -0.000 0.000 0.646 199 V HN 0.627 nan 8.190 nan 0.000 0.447 200 A N -0.448 122.379 122.820 0.011 0.000 1.898 200 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 200 A C 2.380 179.979 177.584 0.026 0.000 1.181 200 A CA 1.864 53.911 52.037 0.016 0.000 0.620 200 A CB -0.631 18.381 19.000 0.020 0.000 0.819 200 A HN 0.330 nan 8.150 nan 0.000 0.442 201 V N 0.162 120.100 119.914 0.039 0.000 2.295 201 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 201 V C 2.572 178.681 176.094 0.025 0.000 1.049 201 V CA 2.030 64.372 62.300 0.070 0.000 1.024 201 V CB -0.816 31.078 31.823 0.118 0.000 0.648 201 V HN 0.563 nan 8.190 nan 0.000 0.447 202 L N -0.560 120.646 121.223 -0.029 0.000 2.046 202 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 202 L C 2.648 179.483 176.870 -0.059 0.000 1.077 202 L CA 1.280 56.066 54.840 -0.089 0.000 0.747 202 L CB -0.578 41.424 42.059 -0.095 0.000 0.896 202 L HN 0.210 nan 8.230 nan 0.000 0.432 203 K N 0.187 120.573 120.400 -0.024 0.000 2.209 203 K HA -0.160 4.159 4.320 -0.001 0.000 0.204 203 K C 1.875 178.479 176.600 0.006 0.000 1.048 203 K CA 1.202 57.484 56.287 -0.009 0.000 0.940 203 K CB -0.159 32.341 32.500 0.001 0.000 0.729 203 K HN 0.443 nan 8.250 nan 0.000 0.451 204 E N -0.595 119.616 120.200 0.018 0.000 2.250 204 E HA 0.035 4.384 4.350 -0.001 0.000 0.192 204 E C 1.549 178.178 176.600 0.049 0.000 0.986 204 E CA 0.579 57.003 56.400 0.041 0.000 0.849 204 E CB 0.263 30.000 29.700 0.062 0.000 0.797 204 E HN 0.243 nan 8.360 nan 0.000 0.482 205 A N 0.236 123.065 122.820 0.016 0.000 2.085 205 A HA 0.091 4.410 4.320 -0.001 0.000 0.208 205 A C 1.232 178.781 177.584 -0.057 0.000 1.191 205 A CA 0.439 52.477 52.037 0.002 0.000 0.799 205 A CB 0.675 19.610 19.000 -0.107 0.000 0.877 205 A HN 0.131 nan 8.150 nan 0.000 0.473 206 T N -1.842 112.653 114.554 -0.098 0.000 2.924 206 T HA 0.462 4.811 4.350 -0.001 0.000 0.291 206 T C 0.664 175.308 174.700 -0.093 0.000 1.045 206 T CA 0.012 62.014 62.100 -0.165 0.000 1.015 206 T CB 1.068 69.770 68.868 -0.277 0.000 1.103 206 T HN 0.522 nan 8.240 nan 0.000 0.496 207 H N 1.990 121.077 119.070 0.027 0.000 2.551 207 H HA 0.465 5.020 4.556 -0.001 0.000 0.266 207 H C 0.545 175.899 175.328 0.043 0.000 0.964 207 H CA -0.182 55.892 56.048 0.043 0.000 1.180 207 H CB -0.344 29.463 29.762 0.075 0.000 1.408 207 H HN 0.232 nan 8.280 nan 0.000 0.563 208 L N 2.777 123.855 121.223 -0.242 0.000 2.439 208 L HA 0.254 4.593 4.340 -0.001 0.000 0.269 208 L C -2.009 174.841 176.870 -0.033 0.000 1.179 208 L CA -2.227 52.564 54.840 -0.081 0.000 0.828 208 L CB 0.530 42.490 42.059 -0.165 0.000 1.106 208 L HN 0.159 nan 8.230 nan 0.000 0.467 209 P HA 0.158 nan 4.420 nan 0.000 0.274 209 P C -1.042 176.244 177.300 -0.022 0.000 1.231 209 P CA -0.241 62.858 63.100 -0.001 0.000 0.790 209 P CB 1.128 32.835 31.700 0.012 0.000 0.951 210 V N 3.774 123.675 119.914 -0.022 0.000 2.483 210 V HA 0.449 4.568 4.120 -0.001 0.000 0.297 210 V C 0.513 176.598 176.094 -0.014 0.000 1.027 210 V CA -0.669 61.615 62.300 -0.027 0.000 0.855 210 V CB 1.199 33.003 31.823 -0.033 0.000 0.995 210 V HN 0.496 nan 8.190 nan 0.000 0.424 211 I N 2.451 123.014 120.570 -0.012 0.000 2.982 211 I HA 0.881 5.050 4.170 -0.001 0.000 0.312 211 I C -0.859 175.260 176.117 0.003 0.000 1.041 211 I CA -0.979 60.322 61.300 0.001 0.000 1.053 211 I CB 2.313 40.318 38.000 0.008 0.000 1.248 211 I HN 0.269 nan 8.210 nan 0.000 0.471 212 V N 2.217 122.142 119.914 0.018 0.000 2.459 212 V HA 0.294 4.414 4.120 -0.001 0.000 0.295 212 V C -0.741 175.378 176.094 0.043 0.000 1.029 212 V CA -0.339 61.976 62.300 0.025 0.000 0.874 212 V CB 1.424 33.265 31.823 0.030 0.000 0.985 212 V HN 0.756 nan 8.190 nan 0.000 0.438 213 D N 7.115 127.542 120.400 0.046 0.000 2.428 213 D HA 0.306 4.945 4.640 -0.001 0.000 0.221 213 D C -1.641 174.716 176.300 0.095 0.000 1.123 213 D CA -1.909 52.140 54.000 0.082 0.000 0.869 213 D CB 2.158 43.011 40.800 0.088 0.000 1.032 213 D HN 0.254 nan 8.370 nan 0.000 0.506 214 P HA 0.023 nan 4.420 nan 0.000 0.240 214 P C 0.942 178.291 177.300 0.082 0.000 1.190 214 P CA 0.190 63.340 63.100 0.083 0.000 0.781 214 P CB 0.679 32.427 31.700 0.080 0.000 0.931 215 S N -0.168 115.581 115.700 0.082 0.000 2.356 215 S HA -0.076 4.394 4.470 -0.001 0.000 0.219 215 S C 1.784 176.370 174.600 -0.024 0.000 1.036 215 S CA 0.922 59.126 58.200 0.005 0.000 0.965 215 S CB -1.149 62.012 63.200 -0.065 0.000 0.864 215 S HN 0.291 nan 8.310 nan 0.000 0.471 216 H N 1.844 120.959 119.070 0.075 0.000 2.387 216 H HA 0.012 4.567 4.556 -0.001 0.000 0.299 216 H C -0.769 174.699 175.328 0.234 0.000 1.090 216 H CA 1.539 57.664 56.048 0.128 0.000 1.332 216 H CB -1.546 28.256 29.762 0.067 0.000 1.386 216 H HN 0.375 nan 8.280 nan 0.000 0.516 217 P HA -0.088 nan 4.420 nan 0.000 0.217 217 P C 1.338 178.740 177.300 0.170 0.000 1.151 217 P CA 1.718 64.992 63.100 0.290 0.000 0.828 217 P CB 0.030 31.836 31.700 0.177 0.000 0.788 218 A N -0.356 122.528 122.820 0.107 0.000 1.858 218 A HA 0.129 4.448 4.320 -0.001 0.000 0.216 218 A C 2.197 179.798 177.584 0.029 0.000 1.190 218 A CA 2.301 54.370 52.037 0.053 0.000 0.617 218 A CB -1.731 17.293 19.000 0.039 0.000 0.827 218 A HN 0.271 nan 8.150 nan 0.000 0.443 219 G N -1.047 107.770 108.800 0.027 0.000 2.284 219 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.261 219 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.261 219 G C 0.399 175.290 174.900 -0.015 0.000 0.997 219 G CA 1.120 46.220 45.100 -0.000 0.000 0.621 219 G HN 1.435 nan 8.290 nan 0.000 0.534 220 R N -1.272 119.223 120.500 -0.008 0.000 2.548 220 R HA 0.740 5.079 4.340 -0.001 0.000 0.280 220 R C 1.040 177.341 176.300 0.001 0.000 1.061 220 R CA -0.563 55.532 56.100 -0.008 0.000 0.915 220 R CB 0.925 31.220 30.300 -0.008 0.000 1.210 220 R HN 0.024 nan 8.270 nan 0.000 0.442 221 R N 0.743 121.243 120.500 0.001 0.000 2.159 221 R HA -0.239 4.101 4.340 -0.001 0.000 0.252 221 R C 1.774 178.088 176.300 0.024 0.000 1.144 221 R CA 2.778 58.886 56.100 0.013 0.000 0.961 221 R CB -0.352 29.955 30.300 0.012 0.000 0.877 221 R HN 0.870 nan 8.270 nan 0.000 0.444 222 S N 0.147 115.858 115.700 0.018 0.000 2.474 222 S HA -0.051 4.418 4.470 -0.001 0.000 0.235 222 S C 1.775 176.392 174.600 0.027 0.000 0.997 222 S CA 0.870 59.083 58.200 0.023 0.000 0.949 222 S CB -0.109 63.101 63.200 0.016 0.000 0.766 222 S HN 0.273 nan 8.310 nan 0.000 0.517 223 L N 0.503 121.741 121.223 0.025 0.000 2.513 223 L HA 0.205 4.545 4.340 -0.001 0.000 0.222 223 L C 2.227 179.119 176.870 0.037 0.000 1.096 223 L CA 0.034 54.891 54.840 0.028 0.000 0.857 223 L CB -0.271 41.800 42.059 0.021 0.000 1.026 223 L HN 0.169 nan 8.230 nan 0.000 0.469 224 V N 1.109 121.049 119.914 0.042 0.000 2.287 224 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 224 V C -0.126 176.008 176.094 0.067 0.000 1.053 224 V CA 2.152 64.486 62.300 0.055 0.000 1.027 224 V CB -1.480 30.377 31.823 0.057 0.000 0.646 224 V HN 0.324 nan 8.190 nan 0.000 0.447 225 P HA -0.171 nan 4.420 nan 0.000 0.215 225 P C 1.703 179.040 177.300 0.062 0.000 1.157 225 P CA 2.173 65.318 63.100 0.075 0.000 0.868 225 P CB -0.196 31.546 31.700 0.071 0.000 0.788 226 A N -1.281 121.569 122.820 0.049 0.000 1.972 226 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 226 A C 2.026 179.627 177.584 0.028 0.000 1.169 226 A CA 1.427 53.484 52.037 0.034 0.000 0.635 226 A CB -1.525 17.492 19.000 0.029 0.000 0.810 226 A HN 0.076 nan 8.150 nan 0.000 0.446 227 L N -0.633 120.613 121.223 0.038 0.000 2.109 227 L HA -0.012 4.328 4.340 -0.001 0.000 0.207 227 L C 2.936 179.832 176.870 0.043 0.000 1.086 227 L CA 1.651 56.514 54.840 0.039 0.000 0.760 227 L CB -0.888 41.200 42.059 0.047 0.000 0.910 227 L HN 0.371 nan 8.230 nan 0.000 0.437 228 A N -0.337 122.518 122.820 0.057 0.000 1.877 228 A HA -0.239 4.080 4.320 -0.001 0.000 0.216 228 A C 2.322 179.936 177.584 0.049 0.000 1.186 228 A CA 1.826 53.903 52.037 0.068 0.000 0.620 228 A CB -0.418 18.640 19.000 0.095 0.000 0.822 228 A HN 0.388 nan 8.150 nan 0.000 0.443 229 K N -0.210 120.212 120.400 0.037 0.000 2.057 229 K HA -0.052 4.267 4.320 -0.001 0.000 0.207 229 K C 2.309 178.898 176.600 -0.019 0.000 1.049 229 K CA 1.143 57.433 56.287 0.004 0.000 0.931 229 K CB -0.360 32.129 32.500 -0.019 0.000 0.714 229 K HN 0.436 nan 8.250 nan 0.000 0.440 230 A N 1.579 124.392 122.820 -0.010 0.000 1.877 230 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 230 A C 2.469 180.051 177.584 -0.002 0.000 1.186 230 A CA 1.902 53.931 52.037 -0.013 0.000 0.620 230 A CB -1.405 17.594 19.000 -0.002 0.000 0.822 230 A HN 0.411 nan 8.150 nan 0.000 0.443 231 G N 0.055 108.862 108.800 0.012 0.000 2.553 231 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 231 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 231 G C 1.567 176.474 174.900 0.011 0.000 1.195 231 G CA 1.294 46.404 45.100 0.016 0.000 0.779 231 G HN 0.437 nan 8.290 nan 0.000 0.577 232 L N 0.611 121.842 121.223 0.014 0.000 2.093 232 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 232 L C 3.406 180.274 176.870 -0.003 0.000 1.085 232 L CA 0.863 55.709 54.840 0.011 0.000 0.755 232 L CB -0.358 41.714 42.059 0.021 0.000 0.904 232 L HN 0.335 nan 8.230 nan 0.000 0.435 233 A N -0.017 122.793 122.820 -0.017 0.000 2.019 233 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 233 A C 2.381 179.954 177.584 -0.018 0.000 1.164 233 A CA 1.497 53.516 52.037 -0.030 0.000 0.644 233 A CB -0.515 18.452 19.000 -0.055 0.000 0.805 233 A HN 0.394 nan 8.150 nan 0.000 0.449 234 A N -1.912 120.902 122.820 -0.010 0.000 2.206 234 A HA 0.393 4.712 4.320 -0.001 0.000 0.211 234 A C 1.688 179.271 177.584 -0.001 0.000 1.158 234 A CA 1.355 53.389 52.037 -0.004 0.000 0.761 234 A CB -0.681 18.320 19.000 0.001 0.000 0.801 234 A HN 1.814 nan 8.150 nan 0.000 0.473 235 G N -2.509 106.289 108.800 -0.002 0.000 2.159 235 G HA2 0.215 4.174 3.960 -0.001 0.000 0.170 235 G HA3 0.215 4.174 3.960 -0.001 0.000 0.170 235 G C 0.329 175.229 174.900 -0.000 0.000 1.007 235 G CA 0.047 45.146 45.100 -0.001 0.000 0.672 235 G HN 1.413 nan 8.290 nan 0.000 0.507 236 A N 0.169 122.990 122.820 0.001 0.000 2.425 236 A HA 0.518 4.837 4.320 -0.001 0.000 0.242 236 A C 0.964 178.548 177.584 0.001 0.000 1.077 236 A CA 0.679 52.717 52.037 0.002 0.000 0.781 236 A CB 0.300 19.305 19.000 0.008 0.000 1.020 236 A HN 0.211 nan 8.150 nan 0.000 0.494 237 D N 0.614 121.013 120.400 -0.002 0.000 2.319 237 D HA 0.339 4.978 4.640 -0.001 0.000 0.230 237 D C 0.787 177.080 176.300 -0.012 0.000 1.094 237 D CA 1.442 55.438 54.000 -0.008 0.000 0.856 237 D CB 0.222 41.017 40.800 -0.009 0.000 0.915 237 D HN 0.869 nan 8.370 nan 0.000 0.517 238 G N -0.085 108.717 108.800 0.003 0.000 2.356 238 G HA2 0.321 4.280 3.960 -0.001 0.000 0.288 238 G HA3 0.321 4.280 3.960 -0.001 0.000 0.288 238 G C -1.989 172.933 174.900 0.038 0.000 1.302 238 G CA -0.934 44.175 45.100 0.014 0.000 0.887 238 G HN 0.080 nan 8.290 nan 0.000 0.521 239 L N -0.293 120.968 121.223 0.063 0.000 2.465 239 L HA 0.756 5.095 4.340 -0.001 0.000 0.257 239 L C -0.986 175.935 176.870 0.085 0.000 0.988 239 L CA -0.854 54.035 54.840 0.081 0.000 0.827 239 L CB 2.700 44.829 42.059 0.116 0.000 1.397 239 L HN 0.711 nan 8.230 nan 0.000 0.410 240 I N 2.265 122.880 120.570 0.075 0.000 2.439 240 I HA 0.555 4.724 4.170 -0.001 0.000 0.283 240 I C -1.382 174.777 176.117 0.070 0.000 1.023 240 I CA -0.456 60.884 61.300 0.066 0.000 1.100 240 I CB 1.395 39.425 38.000 0.050 0.000 1.238 240 I HN 0.246 nan 8.210 nan 0.000 0.445 241 V N 6.360 126.299 119.914 0.041 0.000 2.513 241 V HA 0.391 4.510 4.120 -0.001 0.000 0.299 241 V C -0.083 175.971 176.094 -0.065 0.000 1.035 241 V CA -0.708 61.601 62.300 0.015 0.000 0.889 241 V CB 1.745 33.607 31.823 0.064 0.000 0.988 241 V HN 0.654 nan 8.190 nan 0.000 0.440 242 E N 2.677 122.849 120.200 -0.047 0.000 2.223 242 E HA 0.472 4.821 4.350 -0.001 0.000 0.282 242 E C -1.106 175.434 176.600 -0.101 0.000 1.046 242 E CA -0.141 56.218 56.400 -0.069 0.000 0.857 242 E CB 1.572 31.236 29.700 -0.059 0.000 1.055 242 E HN 0.464 nan 8.360 nan 0.000 0.409 243 V N 4.217 124.043 119.914 -0.146 0.000 2.638 243 V HA 0.247 4.367 4.120 -0.001 0.000 0.306 243 V C -0.553 175.511 176.094 -0.050 0.000 1.052 243 V CA -0.830 61.377 62.300 -0.155 0.000 0.885 243 V CB 1.717 33.296 31.823 -0.407 0.000 0.999 243 V HN 0.668 nan 8.190 nan 0.000 0.424 244 H N 6.670 125.694 119.070 -0.077 0.000 2.679 244 H HA 0.426 4.981 4.556 -0.001 0.000 0.360 244 H C -2.205 173.105 175.328 -0.030 0.000 1.105 244 H CA -1.846 54.172 56.048 -0.050 0.000 1.196 244 H CB 3.471 33.211 29.762 -0.038 0.000 1.636 244 H HN 0.321 nan 8.280 nan 0.000 0.531 245 P HA -0.099 nan 4.420 nan 0.000 0.216 245 P C -0.218 177.190 177.300 0.180 0.000 1.150 245 P CA 1.040 64.168 63.100 0.046 0.000 0.837 245 P CB 0.668 32.336 31.700 -0.054 0.000 0.786 246 N N -1.400 117.560 118.700 0.435 0.000 2.750 246 N HA 0.197 4.936 4.740 -0.001 0.000 0.253 246 N C -2.229 173.276 175.510 -0.008 0.000 1.408 246 N CA -1.691 51.485 53.050 0.210 0.000 0.780 246 N CB 0.872 39.443 38.487 0.140 0.000 1.191 246 N HN -0.119 nan 8.380 nan 0.000 0.511 247 P HA -0.239 nan 4.420 nan 0.000 0.216 247 P C 1.237 178.365 177.300 -0.285 0.000 1.157 247 P CA 1.405 64.345 63.100 -0.268 0.000 0.880 247 P CB 0.314 31.963 31.700 -0.085 0.000 0.791 248 E N -0.058 120.052 120.200 -0.150 0.000 2.171 248 E HA -0.250 4.100 4.350 -0.001 0.000 0.197 248 E C 1.793 178.313 176.600 -0.133 0.000 0.997 248 E CA 1.203 57.535 56.400 -0.113 0.000 0.810 248 E CB -1.164 28.498 29.700 -0.062 0.000 0.738 248 E HN 0.342 nan 8.360 nan 0.000 0.467 249 E N 1.356 121.461 120.200 -0.159 0.000 2.358 249 E HA 0.068 4.417 4.350 -0.001 0.000 0.195 249 E C 0.298 176.783 176.600 -0.193 0.000 1.010 249 E CA 0.345 56.667 56.400 -0.129 0.000 0.856 249 E CB 0.109 29.781 29.700 -0.046 0.000 0.795 249 E HN 0.236 nan 8.360 nan 0.000 0.504 250 A N 0.918 123.512 122.820 -0.376 0.000 2.520 250 A HA 0.013 4.332 4.320 -0.001 0.000 0.235 250 A C 1.123 178.603 177.584 -0.175 0.000 1.065 250 A CA 0.057 51.880 52.037 -0.357 0.000 0.764 250 A CB 0.201 18.898 19.000 -0.506 0.000 1.002 250 A HN 0.308 nan 8.150 nan 0.000 0.502 251 L N 1.358 122.490 121.223 -0.152 0.000 2.554 251 L HA 0.074 4.414 4.340 -0.001 0.000 0.226 251 L C 0.841 177.702 176.870 -0.014 0.000 1.137 251 L CA 0.958 55.670 54.840 -0.214 0.000 0.863 251 L CB -0.287 41.358 42.059 -0.689 0.000 0.985 251 L HN 0.849 nan 8.230 nan 0.000 0.451 252 S N -3.208 112.521 115.700 0.048 0.000 2.537 252 S HA 0.326 4.795 4.470 -0.001 0.000 0.270 252 S C -0.426 174.198 174.600 0.040 0.000 1.142 252 S CA -0.851 57.411 58.200 0.104 0.000 0.870 252 S CB 1.875 65.201 63.200 0.210 0.000 1.112 252 S HN 0.117 nan 8.310 nan 0.000 0.466 253 D N 0.569 120.986 120.400 0.030 0.000 2.737 253 D HA -0.197 4.443 4.640 -0.001 0.000 0.233 253 D C 1.358 177.629 176.300 -0.048 0.000 1.155 253 D CA 1.137 55.131 54.000 -0.010 0.000 0.667 253 D CB -1.341 39.441 40.800 -0.031 0.000 1.060 253 D HN 0.905 nan 8.370 nan 0.000 0.427 254 A N 0.144 122.926 122.820 -0.064 0.000 1.927 254 A HA -0.311 4.008 4.320 -0.001 0.000 0.220 254 A C 2.118 179.654 177.584 -0.080 0.000 1.185 254 A CA 2.090 54.063 52.037 -0.106 0.000 0.639 254 A CB -0.229 18.709 19.000 -0.103 0.000 0.820 254 A HN 0.411 nan 8.150 nan 0.000 0.451 255 K N -0.550 119.817 120.400 -0.054 0.000 2.209 255 K HA -0.172 4.147 4.320 -0.001 0.000 0.204 255 K C 2.125 178.703 176.600 -0.036 0.000 1.048 255 K CA 1.577 57.839 56.287 -0.041 0.000 0.940 255 K CB -0.083 32.398 32.500 -0.031 0.000 0.729 255 K HN 0.904 nan 8.250 nan 0.000 0.451 256 Q N -0.068 119.704 119.800 -0.046 0.000 2.317 256 Q HA 0.079 4.418 4.340 -0.001 0.000 0.220 256 Q C -0.208 175.768 176.000 -0.041 0.000 0.873 256 Q CA -0.142 55.634 55.803 -0.045 0.000 0.936 256 Q CB 0.384 29.081 28.738 -0.069 0.000 1.105 256 Q HN 0.148 nan 8.270 nan 0.000 0.520 257 Q N 1.829 121.605 119.800 -0.041 0.000 2.293 257 Q HA 0.282 4.621 4.340 -0.001 0.000 0.263 257 Q C -0.457 175.548 176.000 0.009 0.000 1.002 257 Q CA -0.046 55.747 55.803 -0.017 0.000 0.910 257 Q CB 1.261 30.002 28.738 0.005 0.000 1.185 257 Q HN 0.317 nan 8.270 nan 0.000 0.401 258 L N 2.062 123.299 121.223 0.022 0.000 2.473 258 L HA 0.110 4.450 4.340 -0.001 0.000 0.268 258 L C 1.114 178.023 176.870 0.065 0.000 1.215 258 L CA -0.237 54.637 54.840 0.057 0.000 0.823 258 L CB 0.169 42.291 42.059 0.105 0.000 1.099 258 L HN 0.694 nan 8.230 nan 0.000 0.483 259 T N -1.574 113.026 114.554 0.077 0.000 2.828 259 T HA 0.171 4.521 4.350 -0.001 0.000 0.290 259 T C -1.931 172.837 174.700 0.113 0.000 1.019 259 T CA -1.580 60.569 62.100 0.083 0.000 1.031 259 T CB 1.062 69.971 68.868 0.068 0.000 1.001 259 T HN 0.362 nan 8.240 nan 0.000 0.531 260 P HA 0.005 nan 4.420 nan 0.000 0.218 260 P C 1.807 179.199 177.300 0.153 0.000 1.148 260 P CA 1.199 64.386 63.100 0.144 0.000 0.822 260 P CB -0.385 31.369 31.700 0.091 0.000 0.784 261 G N 0.213 109.072 108.800 0.097 0.000 2.433 261 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.216 261 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.216 261 G C 1.439 176.384 174.900 0.075 0.000 1.186 261 G CA 0.740 45.881 45.100 0.069 0.000 0.779 261 G HN 0.265 nan 8.290 nan 0.000 0.543 262 E N -0.459 119.798 120.200 0.094 0.000 2.085 262 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 262 E C 2.067 178.751 176.600 0.140 0.000 0.994 262 E CA 0.865 57.324 56.400 0.097 0.000 0.801 262 E CB -0.245 29.513 29.700 0.097 0.000 0.743 262 E HN 0.432 nan 8.360 nan 0.000 0.453 263 F N 1.371 121.336 119.950 0.023 0.000 2.134 263 F HA -0.141 4.386 4.527 -0.001 0.000 0.299 263 F C 2.130 177.945 175.800 0.024 0.000 1.097 263 F CA 1.328 59.343 58.000 0.026 0.000 1.264 263 F CB -0.423 38.590 39.000 0.023 0.000 1.001 263 F HN -0.045 nan 8.300 nan 0.000 0.479 264 A N 0.717 123.490 122.820 -0.078 0.000 1.902 264 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 264 A C 2.447 179.938 177.584 -0.155 0.000 1.181 264 A CA 1.684 53.617 52.037 -0.172 0.000 0.623 264 A CB -0.902 18.076 19.000 -0.035 0.000 0.818 264 A HN 0.462 nan 8.150 nan 0.000 0.443 265 R N -0.686 119.771 120.500 -0.071 0.000 2.083 265 R HA -0.162 4.177 4.340 -0.001 0.000 0.237 265 R C 2.091 178.360 176.300 -0.051 0.000 1.137 265 R CA 1.830 57.903 56.100 -0.046 0.000 0.951 265 R CB -0.482 29.814 30.300 -0.007 0.000 0.851 265 R HN 0.440 nan 8.270 nan 0.000 0.434 266 L N 0.856 122.044 121.223 -0.060 0.000 2.012 266 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 266 L C 2.196 179.009 176.870 -0.095 0.000 1.073 266 L CA 1.870 56.686 54.840 -0.039 0.000 0.748 266 L CB -0.461 41.604 42.059 0.009 0.000 0.891 266 L HN 0.242 nan 8.230 nan 0.000 0.431 267 M N -0.382 119.056 119.600 -0.270 0.000 2.108 267 M HA -0.141 4.339 4.480 -0.001 0.000 0.261 267 M C 2.309 178.553 176.300 -0.092 0.000 1.066 267 M CA 1.718 56.876 55.300 -0.238 0.000 1.107 267 M CB -2.206 30.146 32.600 -0.413 0.000 1.356 267 M HN 0.476 nan 8.290 nan 0.000 0.406 268 G N -0.134 108.618 108.800 -0.080 0.000 2.446 268 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 268 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 268 G C 1.512 176.445 174.900 0.054 0.000 1.168 268 G CA 0.899 45.986 45.100 -0.020 0.000 0.771 268 G HN 0.510 nan 8.290 nan 0.000 0.551 269 E N -0.038 120.204 120.200 0.069 0.000 2.110 269 E HA -0.039 4.310 4.350 -0.001 0.000 0.193 269 E C 2.582 179.320 176.600 0.231 0.000 0.988 269 E CA 0.540 57.046 56.400 0.176 0.000 0.804 269 E CB -0.178 29.632 29.700 0.183 0.000 0.745 269 E HN 0.412 nan 8.360 nan 0.000 0.458 270 L N 0.257 121.570 121.223 0.150 0.000 2.083 270 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 270 L C 2.486 179.426 176.870 0.116 0.000 1.083 270 L CA 1.140 56.062 54.840 0.137 0.000 0.752 270 L CB -0.310 41.797 42.059 0.079 0.000 0.899 270 L HN 0.034 nan 8.230 nan 0.000 0.433 271 R N -0.640 119.919 120.500 0.099 0.000 2.066 271 R HA -0.201 4.138 4.340 -0.001 0.000 0.232 271 R C 2.206 178.574 176.300 0.113 0.000 1.131 271 R CA 1.901 58.054 56.100 0.090 0.000 0.955 271 R CB -0.575 29.774 30.300 0.081 0.000 0.851 271 R HN 0.508 nan 8.270 nan 0.000 0.432 272 W N 1.289 122.547 121.300 -0.069 0.000 2.318 272 W HA -0.265 4.394 4.660 -0.002 0.000 0.313 272 W C 1.006 177.432 176.519 -0.154 0.000 1.221 272 W CA 1.431 58.689 57.345 -0.145 0.000 1.266 272 W CB -0.207 29.114 29.460 -0.232 0.000 1.150 272 W HN 0.261 nan 8.180 nan 0.000 0.496 273 H N 0.485 119.435 119.070 -0.199 0.000 2.556 273 H HA 0.093 4.648 4.556 -0.001 0.000 0.268 273 H C 0.682 175.889 175.328 -0.201 0.000 0.996 273 H CA 1.283 57.143 56.048 -0.312 0.000 1.157 273 H CB -0.065 29.611 29.762 -0.143 0.000 1.355 273 H HN 0.212 nan 8.280 nan 0.000 0.597 274 R N -0.116 120.365 120.500 -0.031 0.000 3.423 274 R HA -0.152 4.188 4.340 -0.001 0.000 0.271 274 R C 0.280 176.584 176.300 0.007 0.000 1.093 274 R CA 0.187 56.274 56.100 -0.022 0.000 0.730 274 R CB -1.959 28.302 30.300 -0.065 0.000 1.190 274 R HN 0.266 nan 8.270 nan 0.000 0.437 275 L N -0.366 120.880 121.223 0.037 0.000 2.693 275 L HA 0.278 4.618 4.340 -0.001 0.000 0.235 275 L C 1.000 177.892 176.870 0.036 0.000 1.127 275 L CA 0.109 54.968 54.840 0.032 0.000 0.914 275 L CB 0.250 42.332 42.059 0.039 0.000 1.193 275 L HN 0.161 nan 8.230 nan 0.000 0.502 276 L N 0.000 121.249 121.223 0.044 0.000 2.949 276 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 276 L CA 0.000 54.872 54.840 0.053 0.000 0.813 276 L CB 0.000 42.106 42.059 0.078 0.000 0.961 276 L HN 0.000 nan 8.230 nan 0.000 0.502