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 3dfy_1_G DATA FIRST_RESID 3 DATA SEQUENCE RIVNVKLSLK RYEYEXXXXX XXXXXXESRN VEVEIVLESG VKGYGEASPS DATA SEQUENCE FRVNGERVEA LLAIENAVRE MITGIDVRNY ARIFEITDRL FGFPSLKAAV DATA SEQUENCE QFATLDALSQ ELGTQVCYLL GGKRDEIETD KTVGIDTVEN RVKEAKKIFE DATA SEQUENCE EGFRVIKIKV GENLKEDIEA VEEIAKVTRG AKYIVDANMG YTQKEAVEFA DATA SEQUENCE RAVYQKGIDI AVYEQPVRRE DIEGLKFVRF HSPFPVAADE SARTKFDVMR DATA SEQUENCE LVKEEAVDYV NIKLMKSGIS DALAIVEIAE SSGLKLMIGC MGESSLGINQ DATA SEQUENCE SVHFALGTGA FEFHDLDSHL MLKEEVFRGK FIQDGPRMRV K 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.295 176.300 -0.009 0.000 0.893 3 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 3 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 4 I N 3.233 123.798 120.570 -0.007 0.000 2.517 4 I HA -0.026 4.193 4.170 0.082 0.000 0.285 4 I C 1.703 177.812 176.117 -0.012 0.000 1.106 4 I CA 0.074 61.367 61.300 -0.012 0.000 1.402 4 I CB 1.053 39.048 38.000 -0.007 0.000 1.399 4 I HN 0.538 nan 8.210 nan 0.000 0.535 5 V N 2.053 121.957 119.914 -0.017 0.000 3.431 5 V HA 0.321 4.490 4.120 0.082 0.000 0.253 5 V C 0.374 176.459 176.094 -0.016 0.000 1.184 5 V CA 0.440 62.731 62.300 -0.014 0.000 1.104 5 V CB -0.051 31.764 31.823 -0.013 0.000 0.799 5 V HN 0.866 nan 8.190 nan 0.000 0.462 6 N N -1.385 117.301 118.700 -0.022 0.000 3.043 6 N HA 0.547 5.336 4.740 0.082 0.000 0.243 6 N C -1.848 173.642 175.510 -0.033 0.000 1.347 6 N CA 0.179 53.215 53.050 -0.023 0.000 0.896 6 N CB 2.515 40.990 38.487 -0.020 0.000 1.501 6 N HN 0.241 nan 8.380 nan 0.000 0.504 7 V N 1.205 121.102 119.914 -0.028 0.000 2.851 7 V HA 0.825 4.994 4.120 0.082 0.000 0.307 7 V C -1.802 174.278 176.094 -0.023 0.000 1.129 7 V CA -0.470 61.810 62.300 -0.033 0.000 0.932 7 V CB 1.575 33.383 31.823 -0.026 0.000 1.024 7 V HN 0.964 nan 8.190 nan 0.000 0.426 8 K N 5.201 125.589 120.400 -0.019 0.000 2.502 8 K HA 0.800 5.169 4.320 0.082 0.000 0.257 8 K C -2.278 174.328 176.600 0.010 0.000 0.938 8 K CA -0.911 55.373 56.287 -0.005 0.000 0.819 8 K CB 2.270 34.772 32.500 0.003 0.000 1.333 8 K HN 0.516 nan 8.250 nan 0.000 0.434 9 L N 1.494 122.723 121.223 0.009 0.000 2.325 9 L HA 0.526 4.915 4.340 0.082 0.000 0.278 9 L C -0.736 176.149 176.870 0.025 0.000 1.023 9 L CA -0.100 54.752 54.840 0.020 0.000 0.811 9 L CB 1.964 44.026 42.059 0.005 0.000 1.249 9 L HN 0.807 nan 8.230 nan 0.000 0.431 10 S N 2.515 118.238 115.700 0.038 0.000 2.619 10 S HA 0.497 5.016 4.470 0.082 0.000 0.280 10 S C -0.987 173.629 174.600 0.025 0.000 1.150 10 S CA -0.589 57.629 58.200 0.030 0.000 0.978 10 S CB 1.663 64.886 63.200 0.040 0.000 1.041 10 S HN 0.475 nan 8.310 nan 0.000 0.485 11 L N 3.317 124.545 121.223 0.008 0.000 2.462 11 L HA 0.507 4.896 4.340 0.082 0.000 0.272 11 L C -0.559 176.292 176.870 -0.032 0.000 1.166 11 L CA 0.737 55.576 54.840 -0.002 0.000 0.880 11 L CB -0.099 41.953 42.059 -0.012 0.000 1.142 11 L HN 0.432 nan 8.230 nan 0.000 0.473 12 K N 4.792 125.172 120.400 -0.033 0.000 2.502 12 K HA 0.477 4.846 4.320 0.082 0.000 0.254 12 K C -0.976 175.471 176.600 -0.255 0.000 0.947 12 K CA -0.577 55.618 56.287 -0.154 0.000 0.834 12 K CB 1.054 33.541 32.500 -0.022 0.000 1.112 12 K HN 0.621 nan 8.250 nan 0.000 0.427 13 R N 2.777 123.031 120.500 -0.410 0.000 2.474 13 R HA 0.424 4.813 4.340 0.082 0.000 0.295 13 R C -1.285 174.646 176.300 -0.615 0.000 0.980 13 R CA -0.301 55.606 56.100 -0.321 0.000 0.934 13 R CB 0.439 30.639 30.300 -0.167 0.000 1.101 13 R HN 0.498 nan 8.270 nan 0.000 0.469 14 Y N 0.345 120.590 120.300 -0.093 0.000 2.346 14 Y HA 0.296 4.895 4.550 0.082 0.000 0.332 14 Y C 0.260 176.053 175.900 -0.178 0.000 0.985 14 Y CA -0.809 57.211 58.100 -0.134 0.000 1.112 14 Y CB 2.040 40.396 38.460 -0.174 0.000 1.170 14 Y HN 0.646 nan 8.280 nan 0.000 0.447 15 E N 2.640 122.842 120.200 0.003 0.000 2.338 15 E HA 0.135 4.534 4.350 0.082 0.000 0.272 15 E C -0.905 175.689 176.600 -0.010 0.000 1.029 15 E CA -0.176 56.230 56.400 0.010 0.000 0.872 15 E CB 0.697 30.415 29.700 0.031 0.000 1.015 15 E HN 0.606 nan 8.360 nan 0.000 0.417 16 Y N 2.266 122.602 120.300 0.060 0.000 2.262 16 Y HA 0.196 4.794 4.550 0.080 0.000 0.368 16 Y C 0.905 176.825 175.900 0.033 0.000 1.352 16 Y CA 0.146 58.273 58.100 0.045 0.000 1.760 16 Y CB 0.684 39.163 38.460 0.032 0.000 1.627 16 Y HN 0.633 nan 8.280 nan 0.000 0.606 30 S N 3.299 119.001 115.700 0.002 0.000 2.498 30 S HA 0.501 5.020 4.470 0.082 0.000 0.324 30 S C -0.895 173.766 174.600 0.103 0.000 1.071 30 S CA -0.636 57.592 58.200 0.046 0.000 1.113 30 S CB 0.371 63.493 63.200 -0.131 0.000 0.976 30 S HN 0.388 nan 8.310 nan 0.000 0.462 31 R N 4.215 124.771 120.500 0.094 0.000 2.233 31 R HA 0.432 4.821 4.340 0.082 0.000 0.334 31 R C -0.429 175.926 176.300 0.090 0.000 1.037 31 R CA -0.656 55.487 56.100 0.071 0.000 0.920 31 R CB 0.546 30.871 30.300 0.040 0.000 1.137 31 R HN 0.533 nan 8.270 nan 0.000 0.492 32 N N 1.108 119.884 118.700 0.127 0.000 2.525 32 N HA 0.423 5.212 4.740 0.082 0.000 0.288 32 N C -0.855 174.713 175.510 0.096 0.000 1.242 32 N CA -0.738 52.385 53.050 0.121 0.000 0.905 32 N CB 1.947 40.528 38.487 0.156 0.000 1.258 32 N HN 0.068 nan 8.380 nan 0.000 0.551 33 V N 0.449 120.414 119.914 0.084 0.000 2.376 33 V HA 0.245 4.414 4.120 0.082 0.000 0.287 33 V C 0.063 176.204 176.094 0.079 0.000 1.015 33 V CA -0.737 61.605 62.300 0.070 0.000 0.834 33 V CB 1.320 33.179 31.823 0.060 0.000 1.001 33 V HN 0.597 nan 8.190 nan 0.000 0.428 34 E N 3.610 123.863 120.200 0.089 0.000 2.283 34 E HA 0.540 4.939 4.350 0.082 0.000 0.278 34 E C -1.234 175.432 176.600 0.109 0.000 1.027 34 E CA -0.404 56.063 56.400 0.112 0.000 0.843 34 E CB 1.736 31.514 29.700 0.130 0.000 1.062 34 E HN 0.481 nan 8.360 nan 0.000 0.401 35 V N 4.625 124.612 119.914 0.121 0.000 2.398 35 V HA 0.255 4.424 4.120 0.082 0.000 0.286 35 V C -0.297 175.839 176.094 0.071 0.000 1.026 35 V CA -0.482 61.867 62.300 0.082 0.000 0.868 35 V CB 1.502 33.363 31.823 0.063 0.000 0.982 35 V HN 0.724 nan 8.190 nan 0.000 0.443 36 E N 5.106 125.300 120.200 -0.010 0.000 2.191 36 E HA 0.569 4.968 4.350 0.082 0.000 0.263 36 E C -1.489 174.991 176.600 -0.200 0.000 0.881 36 E CA -0.574 55.698 56.400 -0.213 0.000 0.757 36 E CB 1.616 31.253 29.700 -0.105 0.000 1.147 36 E HN 0.627 nan 8.360 nan 0.000 0.414 37 I N 4.329 124.733 120.570 -0.276 0.000 2.404 37 I HA 0.322 4.541 4.170 0.082 0.000 0.293 37 I C -0.742 175.265 176.117 -0.183 0.000 0.992 37 I CA -1.051 60.151 61.300 -0.164 0.000 1.149 37 I CB 1.960 39.896 38.000 -0.107 0.000 1.315 37 I HN 0.307 nan 8.210 nan 0.000 0.446 38 V N 6.954 126.801 119.914 -0.111 0.000 2.448 38 V HA 0.395 4.564 4.120 0.082 0.000 0.295 38 V C -0.170 175.892 176.094 -0.052 0.000 1.025 38 V CA -0.655 61.594 62.300 -0.084 0.000 0.859 38 V CB 1.718 33.505 31.823 -0.059 0.000 0.988 38 V HN 0.368 nan 8.190 nan 0.000 0.431 39 L N 3.620 124.817 121.223 -0.044 0.000 2.387 39 L HA 0.417 4.806 4.340 0.082 0.000 0.266 39 L C 1.757 178.616 176.870 -0.018 0.000 1.059 39 L CA 0.051 54.874 54.840 -0.028 0.000 0.801 39 L CB 1.016 43.059 42.059 -0.027 0.000 1.223 39 L HN 0.851 nan 8.230 nan 0.000 0.456 40 E N -0.639 119.553 120.200 -0.013 0.000 2.265 40 E HA -0.187 4.212 4.350 0.082 0.000 0.196 40 E C 1.137 177.734 176.600 -0.006 0.000 0.996 40 E CA 1.317 57.711 56.400 -0.009 0.000 0.832 40 E CB -0.065 29.631 29.700 -0.007 0.000 0.756 40 E HN 0.619 nan 8.360 nan 0.000 0.491 41 S N -0.583 115.112 115.700 -0.007 0.000 2.562 41 S HA 0.275 4.794 4.470 0.082 0.000 0.221 41 S C 1.641 176.240 174.600 -0.002 0.000 0.975 41 S CA 0.275 58.473 58.200 -0.004 0.000 0.918 41 S CB 0.317 63.515 63.200 -0.004 0.000 0.772 41 S HN 0.603 nan 8.310 nan 0.000 0.531 42 G N 0.217 109.014 108.800 -0.004 0.000 2.213 42 G HA2 -0.238 3.771 3.960 0.082 0.000 0.236 42 G HA3 -0.238 3.771 3.960 0.082 0.000 0.236 42 G C 0.091 174.991 174.900 0.000 0.000 0.991 42 G CA -0.096 45.004 45.100 -0.000 0.000 0.629 42 G HN 0.609 nan 8.290 nan 0.000 0.517 43 V N 1.464 121.374 119.914 -0.006 0.000 2.843 43 V HA 0.423 4.592 4.120 0.082 0.000 0.305 43 V C 0.624 176.698 176.094 -0.033 0.000 1.065 43 V CA 0.503 62.798 62.300 -0.008 0.000 1.116 43 V CB 1.393 33.208 31.823 -0.012 0.000 0.968 43 V HN 0.348 nan 8.190 nan 0.000 0.487 44 K N 2.668 123.048 120.400 -0.033 0.000 2.397 44 K HA 0.647 5.016 4.320 0.082 0.000 0.253 44 K C -0.073 176.412 176.600 -0.192 0.000 0.932 44 K CA -0.447 55.756 56.287 -0.140 0.000 0.795 44 K CB 2.201 34.635 32.500 -0.110 0.000 1.159 44 K HN 0.858 nan 8.250 nan 0.000 0.424 45 G N 1.880 110.485 108.800 -0.325 0.000 2.416 45 G HA2 0.561 4.570 3.960 0.082 0.000 0.329 45 G HA3 0.561 4.570 3.960 0.082 0.000 0.329 45 G C -1.508 173.143 174.900 -0.415 0.000 1.173 45 G CA -0.320 44.643 45.100 -0.227 0.000 0.929 45 G HN 0.397 nan 8.290 nan 0.000 0.475 46 Y N -0.147 120.200 120.300 0.079 0.000 2.462 46 Y HA 0.694 5.293 4.550 0.081 0.000 0.346 46 Y C 0.686 176.700 175.900 0.190 0.000 0.976 46 Y CA -0.400 57.763 58.100 0.104 0.000 1.044 46 Y CB 2.919 41.424 38.460 0.076 0.000 1.230 46 Y HN 0.840 nan 8.280 nan 0.000 0.455 47 G N 0.966 109.940 108.800 0.290 0.000 2.694 47 G HA2 0.619 4.628 3.960 0.082 0.000 0.290 47 G HA3 0.619 4.628 3.960 0.082 0.000 0.290 47 G C -1.993 172.986 174.900 0.132 0.000 1.386 47 G CA -0.826 44.411 45.100 0.228 0.000 0.872 47 G HN 0.498 nan 8.290 nan 0.000 0.475 48 E N -0.590 119.642 120.200 0.053 0.000 2.290 48 E HA 0.582 4.981 4.350 0.082 0.000 0.274 48 E C -0.894 175.715 176.600 0.015 0.000 0.889 48 E CA -0.945 55.476 56.400 0.035 0.000 0.760 48 E CB 2.001 31.700 29.700 -0.002 0.000 1.206 48 E HN 0.737 nan 8.360 nan 0.000 0.419 49 A N 3.039 125.882 122.820 0.038 0.000 2.260 49 A HA 0.453 4.822 4.320 0.082 0.000 0.314 49 A C -0.520 177.088 177.584 0.041 0.000 1.257 49 A CA -0.500 51.559 52.037 0.037 0.000 0.871 49 A CB 1.425 20.460 19.000 0.059 0.000 1.166 49 A HN 0.331 nan 8.150 nan 0.000 0.522 50 S N 5.102 120.817 115.700 0.025 0.000 2.516 50 S HA 0.518 5.037 4.470 0.082 0.000 0.268 50 S C -2.404 172.221 174.600 0.043 0.000 1.251 50 S CA -1.555 56.665 58.200 0.034 0.000 1.153 50 S CB 0.350 63.556 63.200 0.010 0.000 1.009 50 S HN 0.637 nan 8.310 nan 0.000 0.479 51 P HA 0.192 nan 4.420 nan 0.000 0.272 51 P C -0.747 176.598 177.300 0.074 0.000 1.230 51 P CA -0.294 62.847 63.100 0.070 0.000 0.788 51 P CB 1.013 32.765 31.700 0.086 0.000 0.949 52 S N 1.120 116.865 115.700 0.076 0.000 2.736 52 S HA 0.305 4.824 4.470 0.082 0.000 0.285 52 S C 0.171 174.845 174.600 0.122 0.000 1.163 52 S CA -0.627 57.625 58.200 0.086 0.000 1.025 52 S CB 0.028 63.253 63.200 0.041 0.000 1.030 52 S HN 0.322 nan 8.310 nan 0.000 0.486 53 F N 5.504 125.448 119.950 -0.011 0.000 2.163 53 F HA 0.207 4.787 4.527 0.088 0.000 0.297 53 F C 2.229 178.015 175.800 -0.023 0.000 1.094 53 F CA 1.512 59.499 58.000 -0.021 0.000 1.290 53 F CB -0.176 38.815 39.000 -0.014 0.000 1.017 53 F HN 0.708 nan 8.300 nan 0.000 0.483 54 R N -0.355 120.124 120.500 -0.035 0.000 2.092 54 R HA -0.089 4.300 4.340 0.082 0.000 0.231 54 R C 1.836 178.056 176.300 -0.134 0.000 1.119 54 R CA 1.871 57.890 56.100 -0.134 0.000 0.970 54 R CB -0.332 29.949 30.300 -0.032 0.000 0.864 54 R HN 0.281 nan 8.270 nan 0.000 0.440 55 V N 0.675 120.545 119.914 -0.074 0.000 2.492 55 V HA -0.023 4.146 4.120 0.082 0.000 0.241 55 V C 1.190 177.244 176.094 -0.066 0.000 1.041 55 V CA 1.287 63.550 62.300 -0.062 0.000 1.057 55 V CB -0.110 31.694 31.823 -0.032 0.000 0.711 55 V HN 0.357 nan 8.190 nan 0.000 0.468 56 N N -0.192 118.477 118.700 -0.052 0.000 2.254 56 N HA 0.162 4.951 4.740 0.082 0.000 0.190 56 N C 1.517 176.976 175.510 -0.085 0.000 1.107 56 N CA 0.988 54.009 53.050 -0.049 0.000 0.869 56 N CB 1.136 39.612 38.487 -0.018 0.000 0.983 56 N HN 0.519 nan 8.380 nan 0.000 0.487 57 G N 1.126 109.847 108.800 -0.131 0.000 2.159 57 G HA2 -0.281 3.728 3.960 0.082 0.000 0.256 57 G HA3 -0.281 3.728 3.960 0.082 0.000 0.256 57 G C -0.169 174.761 174.900 0.050 0.000 0.977 57 G CA 0.103 45.097 45.100 -0.177 0.000 0.652 57 G HN 0.407 nan 8.290 nan 0.000 0.531 58 E N 0.112 120.362 120.200 0.083 0.000 2.349 58 E HA 0.629 5.028 4.350 0.082 0.000 0.265 58 E C 0.351 177.071 176.600 0.199 0.000 1.064 58 E CA -0.456 55.993 56.400 0.082 0.000 0.886 58 E CB 0.629 30.352 29.700 0.039 0.000 1.036 58 E HN 0.133 nan 8.360 nan 0.000 0.413 59 R N 1.484 122.043 120.500 0.099 0.000 2.575 59 R HA 0.137 4.526 4.340 0.082 0.000 0.293 59 R C 0.403 176.739 176.300 0.060 0.000 0.983 59 R CA -0.524 55.595 56.100 0.031 0.000 0.887 59 R CB 1.464 31.745 30.300 -0.031 0.000 1.184 59 R HN 0.443 nan 8.270 nan 0.000 0.445 60 V N 2.840 122.779 119.914 0.042 0.000 2.469 60 V HA -0.290 3.879 4.120 0.082 0.000 0.251 60 V C 1.159 177.284 176.094 0.053 0.000 1.064 60 V CA 2.294 64.628 62.300 0.056 0.000 1.066 60 V CB 0.110 31.956 31.823 0.040 0.000 0.667 60 V HN 0.719 nan 8.190 nan 0.000 0.461 61 E N 1.030 121.248 120.200 0.030 0.000 2.150 61 E HA -0.054 4.345 4.350 0.082 0.000 0.193 61 E C 2.221 178.857 176.600 0.059 0.000 0.985 61 E CA 1.395 57.812 56.400 0.028 0.000 0.814 61 E CB -0.705 28.998 29.700 0.005 0.000 0.752 61 E HN 0.681 nan 8.360 nan 0.000 0.466 62 A N 0.709 123.589 122.820 0.100 0.000 1.898 62 A HA -0.112 4.257 4.320 0.082 0.000 0.216 62 A C 2.075 179.801 177.584 0.237 0.000 1.181 62 A CA 1.001 53.151 52.037 0.189 0.000 0.620 62 A CB -0.589 18.555 19.000 0.241 0.000 0.819 62 A HN 0.169 nan 8.150 nan 0.000 0.442 63 L N -0.301 121.064 121.223 0.238 0.000 2.042 63 L HA -0.179 4.210 4.340 0.082 0.000 0.210 63 L C 2.504 179.385 176.870 0.018 0.000 1.076 63 L CA 1.504 56.439 54.840 0.158 0.000 0.749 63 L CB -0.620 41.537 42.059 0.163 0.000 0.893 63 L HN 0.372 nan 8.230 nan 0.000 0.432 64 L N -1.197 120.046 121.223 0.032 0.000 2.083 64 L HA -0.195 4.194 4.340 0.082 0.000 0.209 64 L C 2.556 179.416 176.870 -0.017 0.000 1.083 64 L CA 1.119 55.961 54.840 0.004 0.000 0.752 64 L CB -0.773 41.294 42.059 0.012 0.000 0.899 64 L HN 0.279 nan 8.230 nan 0.000 0.433 65 A N 0.466 123.282 122.820 -0.007 0.000 2.121 65 A HA -0.088 4.281 4.320 0.082 0.000 0.218 65 A C 1.931 179.479 177.584 -0.060 0.000 1.154 65 A CA 1.202 53.228 52.037 -0.018 0.000 0.679 65 A CB -0.697 18.309 19.000 0.010 0.000 0.795 65 A HN 0.623 nan 8.150 nan 0.000 0.458 66 I N -3.726 116.769 120.570 -0.124 0.000 3.904 66 I HA 0.246 4.465 4.170 0.082 0.000 0.333 66 I C 1.353 177.375 176.117 -0.159 0.000 1.361 66 I CA 0.513 61.696 61.300 -0.195 0.000 1.116 66 I CB -0.072 37.673 38.000 -0.426 0.000 1.028 66 I HN 0.323 nan 8.210 nan 0.000 0.398 67 E N 2.422 122.560 120.200 -0.102 0.000 2.086 67 E HA -0.352 4.047 4.350 0.082 0.000 0.200 67 E C 1.720 178.280 176.600 -0.065 0.000 1.012 67 E CA 2.389 58.745 56.400 -0.073 0.000 0.812 67 E CB -0.180 29.494 29.700 -0.043 0.000 0.743 67 E HN 0.766 nan 8.360 nan 0.000 0.453 68 N N -0.804 117.862 118.700 -0.057 0.000 2.120 68 N HA -0.178 4.611 4.740 0.082 0.000 0.188 68 N C 1.795 177.274 175.510 -0.052 0.000 1.024 68 N CA 1.014 54.037 53.050 -0.045 0.000 0.852 68 N CB -0.134 38.331 38.487 -0.036 0.000 1.003 68 N HN 0.284 nan 8.380 nan 0.000 0.424 69 A N 0.245 123.021 122.820 -0.074 0.000 1.902 69 A HA -0.089 4.280 4.320 0.082 0.000 0.217 69 A C 2.304 179.843 177.584 -0.075 0.000 1.181 69 A CA 1.151 53.142 52.037 -0.078 0.000 0.623 69 A CB -0.730 18.203 19.000 -0.112 0.000 0.818 69 A HN 0.177 nan 8.150 nan 0.000 0.443 70 V N 0.062 119.920 119.914 -0.094 0.000 2.295 70 V HA -0.271 3.898 4.120 0.082 0.000 0.246 70 V C 2.651 178.722 176.094 -0.039 0.000 1.049 70 V CA 2.353 64.609 62.300 -0.072 0.000 1.024 70 V CB -0.833 30.941 31.823 -0.082 0.000 0.648 70 V HN 0.694 nan 8.190 nan 0.000 0.447 71 R N 0.103 120.580 120.500 -0.037 0.000 2.083 71 R HA -0.211 4.178 4.340 0.082 0.000 0.237 71 R C 2.427 178.717 176.300 -0.017 0.000 1.137 71 R CA 1.902 57.988 56.100 -0.024 0.000 0.951 71 R CB -0.362 29.923 30.300 -0.024 0.000 0.851 71 R HN 0.508 nan 8.270 nan 0.000 0.434 72 E N 0.436 120.624 120.200 -0.020 0.000 2.204 72 E HA -0.189 4.210 4.350 0.082 0.000 0.194 72 E C 1.822 178.418 176.600 -0.007 0.000 0.989 72 E CA 1.210 57.602 56.400 -0.014 0.000 0.824 72 E CB 0.005 29.695 29.700 -0.016 0.000 0.756 72 E HN 0.462 nan 8.360 nan 0.000 0.477 73 M N -0.010 119.585 119.600 -0.008 0.000 2.200 73 M HA -0.080 4.449 4.480 0.082 0.000 0.265 73 M C 2.252 178.561 176.300 0.016 0.000 1.066 73 M CA 1.264 56.567 55.300 0.004 0.000 1.127 73 M CB 0.009 32.611 32.600 0.003 0.000 1.379 73 M HN 0.179 nan 8.290 nan 0.000 0.420 74 I N -4.948 115.630 120.570 0.014 0.000 4.288 74 I HA 0.239 4.458 4.170 0.082 0.000 0.331 74 I C 0.093 176.218 176.117 0.013 0.000 1.322 74 I CA -0.315 60.998 61.300 0.023 0.000 1.149 74 I CB 0.032 38.054 38.000 0.037 0.000 1.112 74 I HN -0.222 nan 8.210 nan 0.000 0.403 75 T N 2.693 117.249 114.554 0.004 0.000 2.934 75 T HA 0.350 4.749 4.350 0.082 0.000 0.306 75 T C 1.229 175.930 174.700 0.001 0.000 1.042 75 T CA 1.394 63.493 62.100 -0.001 0.000 1.145 75 T CB 0.903 69.768 68.868 -0.005 0.000 0.982 75 T HN 0.762 nan 8.240 nan 0.000 0.544 76 G N 2.842 111.642 108.800 -0.001 0.000 2.217 76 G HA2 -0.214 3.795 3.960 0.082 0.000 0.246 76 G HA3 -0.214 3.795 3.960 0.082 0.000 0.246 76 G C 0.210 175.111 174.900 0.001 0.000 0.990 76 G CA -0.350 44.749 45.100 -0.001 0.000 0.627 76 G HN 0.709 nan 8.290 nan 0.000 0.522 77 I N 1.849 122.422 120.570 0.005 0.000 2.395 77 I HA 0.256 4.475 4.170 0.082 0.000 0.289 77 I C 0.128 176.247 176.117 0.005 0.000 1.023 77 I CA -0.669 60.635 61.300 0.006 0.000 1.350 77 I CB 1.054 39.063 38.000 0.015 0.000 1.409 77 I HN 0.034 nan 8.210 nan 0.000 0.507 78 D N 5.161 125.561 120.400 -0.000 0.000 2.390 78 D HA 0.028 4.717 4.640 0.082 0.000 0.249 78 D C 1.134 177.439 176.300 0.008 0.000 1.144 78 D CA -0.180 53.820 54.000 -0.000 0.000 0.880 78 D CB 1.769 42.566 40.800 -0.005 0.000 1.182 78 D HN 0.399 nan 8.370 nan 0.000 0.451 79 V N 3.189 123.111 119.914 0.014 0.000 3.026 79 V HA -0.175 3.994 4.120 0.082 0.000 0.265 79 V C 2.014 178.148 176.094 0.066 0.000 1.121 79 V CA 1.543 63.862 62.300 0.033 0.000 1.142 79 V CB -0.936 30.892 31.823 0.008 0.000 0.730 79 V HN 0.626 nan 8.190 nan 0.000 0.503 80 R N 0.791 121.315 120.500 0.040 0.000 2.276 80 R HA 0.083 4.472 4.340 0.082 0.000 0.203 80 R C 0.785 177.085 176.300 -0.001 0.000 1.017 80 R CA 1.110 57.241 56.100 0.052 0.000 1.010 80 R CB -0.516 29.794 30.300 0.018 0.000 0.900 80 R HN 0.539 nan 8.270 nan 0.000 0.469 81 N N 1.417 120.094 118.700 -0.038 0.000 2.546 81 N HA -0.002 4.786 4.740 0.082 0.000 0.286 81 N C 0.061 175.469 175.510 -0.170 0.000 1.259 81 N CA -0.232 52.740 53.050 -0.130 0.000 0.939 81 N CB 0.488 38.928 38.487 -0.079 0.000 1.243 81 N HN 0.414 nan 8.380 nan 0.000 0.511 82 Y N -0.171 120.009 120.300 -0.200 0.000 2.315 82 Y HA -0.064 4.533 4.550 0.078 0.000 0.288 82 Y C 2.039 177.638 175.900 -0.501 0.000 1.154 82 Y CA 0.928 58.823 58.100 -0.342 0.000 1.229 82 Y CB -0.458 37.724 38.460 -0.463 0.000 0.980 82 Y HN 0.096 nan 8.280 nan 0.000 0.540 83 A N 1.256 123.608 122.820 -0.780 0.000 2.015 83 A HA -0.115 4.254 4.320 0.082 0.000 0.219 83 A C 2.300 179.806 177.584 -0.130 0.000 1.163 83 A CA 1.322 53.073 52.037 -0.476 0.000 0.646 83 A CB -0.568 18.161 19.000 -0.453 0.000 0.806 83 A HN 0.572 nan 8.150 nan 0.000 0.448 84 R N -0.586 119.846 120.500 -0.115 0.000 2.073 84 R HA 0.069 4.458 4.340 0.082 0.000 0.229 84 R C 1.876 178.217 176.300 0.069 0.000 1.120 84 R CA 1.393 57.486 56.100 -0.013 0.000 0.967 84 R CB -0.388 29.896 30.300 -0.027 0.000 0.862 84 R HN 0.541 nan 8.270 nan 0.000 0.436 85 I N 0.132 120.757 120.570 0.092 0.000 2.315 85 I HA -0.255 3.964 4.170 0.082 0.000 0.248 85 I C 1.761 178.084 176.117 0.343 0.000 1.117 85 I CA 1.086 62.499 61.300 0.189 0.000 1.404 85 I CB -0.213 37.912 38.000 0.208 0.000 1.071 85 I HN 0.033 nan 8.210 nan 0.000 0.419 86 F N 1.181 121.192 119.950 0.101 0.000 2.134 86 F HA -0.216 4.364 4.527 0.088 0.000 0.299 86 F C 2.631 178.484 175.800 0.089 0.000 1.097 86 F CA 1.521 59.587 58.000 0.111 0.000 1.264 86 F CB -0.986 38.100 39.000 0.144 0.000 1.001 86 F HN 0.174 nan 8.300 nan 0.000 0.479 87 E N 0.414 120.777 120.200 0.270 0.000 2.072 87 E HA -0.181 4.218 4.350 0.082 0.000 0.191 87 E C 2.324 179.012 176.600 0.146 0.000 0.985 87 E CA 1.181 57.686 56.400 0.174 0.000 0.801 87 E CB -0.193 29.579 29.700 0.120 0.000 0.750 87 E HN 0.377 nan 8.360 nan 0.000 0.452 88 I N 1.042 121.693 120.570 0.135 0.000 2.179 88 I HA -0.238 3.981 4.170 0.082 0.000 0.242 88 I C 2.576 178.759 176.117 0.110 0.000 1.088 88 I CA 1.670 63.034 61.300 0.107 0.000 1.357 88 I CB -0.481 37.571 38.000 0.086 0.000 1.051 88 I HN 0.258 nan 8.210 nan 0.000 0.409 89 T N -2.856 111.773 114.554 0.124 0.000 3.072 89 T HA -0.084 4.315 4.350 0.082 0.000 0.266 89 T C 1.317 176.083 174.700 0.110 0.000 1.127 89 T CA 0.694 62.853 62.100 0.099 0.000 1.107 89 T CB -0.365 68.553 68.868 0.084 0.000 0.910 89 T HN 0.189 nan 8.240 nan 0.000 0.513 90 D N 1.681 122.163 120.400 0.136 0.000 2.310 90 D HA 0.010 4.699 4.640 0.082 0.000 0.212 90 D C 2.178 178.622 176.300 0.241 0.000 0.965 90 D CA 0.469 54.569 54.000 0.166 0.000 0.879 90 D CB -0.162 40.737 40.800 0.165 0.000 0.921 90 D HN 0.478 nan 8.370 nan 0.000 0.510 91 R N -0.055 120.568 120.500 0.205 0.000 2.285 91 R HA 0.055 4.444 4.340 0.082 0.000 0.213 91 R C 1.096 177.486 176.300 0.149 0.000 1.068 91 R CA 0.266 56.507 56.100 0.235 0.000 1.004 91 R CB 0.012 30.399 30.300 0.144 0.000 0.873 91 R HN 0.194 nan 8.270 nan 0.000 0.467 92 L N 2.105 123.404 121.223 0.127 0.000 2.939 92 L HA 0.094 4.483 4.340 0.082 0.000 0.239 92 L C 0.861 177.807 176.870 0.126 0.000 1.325 92 L CA -0.387 54.513 54.840 0.101 0.000 1.170 92 L CB -0.321 41.799 42.059 0.103 0.000 1.538 92 L HN 0.164 nan 8.230 nan 0.000 0.452 93 F N -1.500 118.532 119.950 0.136 0.000 2.494 93 F HA 0.060 4.642 4.527 0.092 0.000 0.298 93 F C 1.744 177.570 175.800 0.043 0.000 1.106 93 F CA 0.606 58.658 58.000 0.086 0.000 1.452 93 F CB -0.705 38.337 39.000 0.070 0.000 1.085 93 F HN 0.038 nan 8.300 nan 0.000 0.569 94 G N -0.887 107.715 108.800 -0.332 0.000 2.939 94 G HA2 0.123 4.132 3.960 0.082 0.000 0.210 94 G HA3 0.123 4.132 3.960 0.082 0.000 0.210 94 G C 0.062 174.611 174.900 -0.585 0.000 1.160 94 G CA -0.064 44.782 45.100 -0.423 0.000 0.770 94 G HN 0.407 nan 8.290 nan 0.000 0.543 95 F N 0.646 120.555 119.950 -0.069 0.000 2.576 95 F HA 0.289 4.865 4.527 0.083 0.000 0.365 95 F C -1.353 174.445 175.800 -0.003 0.000 1.506 95 F CA -1.809 56.175 58.000 -0.026 0.000 1.113 95 F CB 1.802 40.780 39.000 -0.037 0.000 1.293 95 F HN -0.079 nan 8.300 nan 0.000 0.540 96 P HA -0.253 nan 4.420 nan 0.000 0.216 96 P C 1.693 179.033 177.300 0.065 0.000 1.150 96 P CA 2.051 65.204 63.100 0.088 0.000 0.843 96 P CB 0.123 31.860 31.700 0.061 0.000 0.787 97 S N -0.437 115.304 115.700 0.069 0.000 2.382 97 S HA -0.142 4.377 4.470 0.082 0.000 0.228 97 S C 2.060 176.696 174.600 0.059 0.000 1.027 97 S CA 1.012 59.242 58.200 0.049 0.000 0.991 97 S CB -1.611 61.622 63.200 0.055 0.000 0.823 97 S HN 0.028 nan 8.310 nan 0.000 0.469 98 L N 2.048 123.331 121.223 0.099 0.000 2.156 98 L HA 0.179 4.568 4.340 0.082 0.000 0.208 98 L C 2.479 179.381 176.870 0.054 0.000 1.095 98 L CA 1.700 56.586 54.840 0.077 0.000 0.770 98 L CB -0.809 41.300 42.059 0.083 0.000 0.914 98 L HN 0.401 nan 8.230 nan 0.000 0.439 99 K N -0.481 119.957 120.400 0.062 0.000 2.032 99 K HA -0.192 4.177 4.320 0.082 0.000 0.209 99 K C 1.965 178.559 176.600 -0.010 0.000 1.048 99 K CA 1.511 57.817 56.287 0.032 0.000 0.927 99 K CB -0.228 32.300 32.500 0.046 0.000 0.712 99 K HN 0.368 nan 8.250 nan 0.000 0.441 100 A N 1.185 123.998 122.820 -0.012 0.000 1.877 100 A HA -0.115 4.254 4.320 0.082 0.000 0.216 100 A C 2.399 180.001 177.584 0.031 0.000 1.186 100 A CA 2.028 54.046 52.037 -0.031 0.000 0.620 100 A CB -1.001 17.968 19.000 -0.051 0.000 0.822 100 A HN 0.531 nan 8.150 nan 0.000 0.443 101 A N -0.609 122.237 122.820 0.044 0.000 1.883 101 A HA -0.056 4.313 4.320 0.082 0.000 0.217 101 A C 2.255 179.907 177.584 0.113 0.000 1.186 101 A CA 2.013 54.101 52.037 0.084 0.000 0.624 101 A CB -1.084 17.954 19.000 0.065 0.000 0.822 101 A HN 0.448 nan 8.150 nan 0.000 0.444 102 V N 0.000 119.957 119.914 0.072 0.000 2.343 102 V HA -0.309 3.860 4.120 0.082 0.000 0.247 102 V C 2.644 178.798 176.094 0.100 0.000 1.051 102 V CA 2.233 64.576 62.300 0.071 0.000 1.036 102 V CB -0.933 30.920 31.823 0.050 0.000 0.654 102 V HN 0.638 nan 8.190 nan 0.000 0.451 103 Q N -1.258 118.582 119.800 0.066 0.000 2.119 103 Q HA -0.195 4.194 4.340 0.082 0.000 0.201 103 Q C 2.152 178.244 176.000 0.153 0.000 0.972 103 Q CA 1.903 57.739 55.803 0.054 0.000 0.847 103 Q CB -0.214 28.293 28.738 -0.385 0.000 0.903 103 Q HN 0.666 nan 8.270 nan 0.000 0.433 104 F N 0.964 120.927 119.950 0.022 0.000 2.163 104 F HA -0.051 4.523 4.527 0.079 0.000 0.297 104 F C 2.178 178.007 175.800 0.048 0.000 1.094 104 F CA 1.024 59.052 58.000 0.047 0.000 1.290 104 F CB -0.235 38.780 39.000 0.024 0.000 1.017 104 F HN -0.014 nan 8.300 nan 0.000 0.483 105 A N -0.513 122.407 122.820 0.165 0.000 1.940 105 A HA -0.209 4.160 4.320 0.082 0.000 0.219 105 A C 2.173 179.728 177.584 -0.049 0.000 1.176 105 A CA 2.366 54.441 52.037 0.063 0.000 0.631 105 A CB -1.435 17.600 19.000 0.058 0.000 0.814 105 A HN 0.429 nan 8.150 nan 0.000 0.446 106 T N 0.325 114.881 114.554 0.002 0.000 2.746 106 T HA -0.058 4.341 4.350 0.082 0.000 0.267 106 T C 1.770 176.409 174.700 -0.101 0.000 1.039 106 T CA 1.424 63.528 62.100 0.006 0.000 1.142 106 T CB -0.318 68.640 68.868 0.150 0.000 0.866 106 T HN 0.390 nan 8.240 nan 0.000 0.444 107 L N 0.740 121.846 121.223 -0.196 0.000 2.156 107 L HA -0.052 4.337 4.340 0.082 0.000 0.208 107 L C 2.544 179.176 176.870 -0.396 0.000 1.095 107 L CA 1.139 55.770 54.840 -0.348 0.000 0.770 107 L CB -0.525 41.283 42.059 -0.418 0.000 0.914 107 L HN 0.228 nan 8.230 nan 0.000 0.439 108 D N 0.420 120.529 120.400 -0.486 0.000 2.097 108 D HA -0.184 4.505 4.640 0.082 0.000 0.195 108 D C 2.140 178.341 176.300 -0.165 0.000 0.989 108 D CA 1.551 55.344 54.000 -0.345 0.000 0.827 108 D CB 0.205 40.884 40.800 -0.200 0.000 0.966 108 D HN 0.225 nan 8.370 nan 0.000 0.456 109 A N -0.016 122.724 122.820 -0.134 0.000 1.898 109 A HA -0.055 4.313 4.320 0.082 0.000 0.216 109 A C 2.170 179.707 177.584 -0.079 0.000 1.181 109 A CA 1.335 53.321 52.037 -0.086 0.000 0.620 109 A CB -0.902 18.050 19.000 -0.080 0.000 0.819 109 A HN 0.375 nan 8.150 nan 0.000 0.442 110 L N 1.113 122.274 121.223 -0.103 0.000 1.989 110 L HA -0.186 4.203 4.340 0.082 0.000 0.211 110 L C 2.744 179.568 176.870 -0.078 0.000 1.071 110 L CA 3.060 57.847 54.840 -0.087 0.000 0.749 110 L CB -0.887 41.095 42.059 -0.129 0.000 0.890 110 L HN 0.506 nan 8.230 nan 0.000 0.431 111 S N -1.373 114.262 115.700 -0.108 0.000 2.383 111 S HA -0.293 4.226 4.470 0.082 0.000 0.229 111 S C 1.880 176.464 174.600 -0.026 0.000 1.030 111 S CA 1.457 59.618 58.200 -0.066 0.000 1.002 111 S CB -0.779 62.367 63.200 -0.089 0.000 0.829 111 S HN 0.704 nan 8.310 nan 0.000 0.467 112 Q N 1.015 120.796 119.800 -0.031 0.000 2.046 112 Q HA -0.073 4.316 4.340 0.082 0.000 0.200 112 Q C 2.323 178.322 176.000 -0.002 0.000 0.975 112 Q CA 1.577 57.377 55.803 -0.004 0.000 0.836 112 Q CB -0.248 28.490 28.738 -0.000 0.000 0.896 112 Q HN 0.717 nan 8.270 nan 0.000 0.428 113 E N 0.323 120.516 120.200 -0.011 0.000 2.265 113 E HA -0.123 4.276 4.350 0.082 0.000 0.196 113 E C 1.548 178.147 176.600 -0.002 0.000 0.996 113 E CA 0.586 56.982 56.400 -0.006 0.000 0.832 113 E CB 0.092 29.786 29.700 -0.009 0.000 0.756 113 E HN 0.355 nan 8.360 nan 0.000 0.491 114 L N -0.495 120.727 121.223 -0.003 0.000 2.592 114 L HA 0.164 4.553 4.340 0.082 0.000 0.227 114 L C 1.175 178.050 176.870 0.009 0.000 1.127 114 L CA 0.191 55.033 54.840 0.003 0.000 0.884 114 L CB 0.110 42.170 42.059 0.002 0.000 1.065 114 L HN 0.186 nan 8.230 nan 0.000 0.457 115 G N 0.833 109.641 108.800 0.013 0.000 2.221 115 G HA2 -0.276 3.733 3.960 0.082 0.000 0.265 115 G HA3 -0.276 3.733 3.960 0.082 0.000 0.265 115 G C 0.179 175.098 174.900 0.032 0.000 1.041 115 G CA 0.669 45.780 45.100 0.019 0.000 0.807 115 G HN 0.358 nan 8.290 nan 0.000 0.502 116 T N -1.827 112.757 114.554 0.050 0.000 2.618 116 T HA 0.673 5.072 4.350 0.082 0.000 0.293 116 T C -0.582 174.203 174.700 0.140 0.000 1.093 116 T CA 0.034 62.197 62.100 0.105 0.000 1.061 116 T CB 1.290 70.220 68.868 0.102 0.000 1.498 116 T HN 0.331 nan 8.240 nan 0.000 0.494 117 Q N 0.215 120.170 119.800 0.260 0.000 2.359 117 Q HA 0.521 4.910 4.340 0.082 0.000 0.275 117 Q C 1.153 177.197 176.000 0.073 0.000 1.082 117 Q CA -0.903 55.000 55.803 0.167 0.000 0.849 117 Q CB 2.081 30.982 28.738 0.271 0.000 1.377 117 Q HN 0.414 nan 8.270 nan 0.000 0.452 118 V N 0.249 120.111 119.914 -0.087 0.000 2.287 118 V HA -0.332 3.837 4.120 0.082 0.000 0.248 118 V C 2.352 178.486 176.094 0.067 0.000 1.053 118 V CA 2.419 64.662 62.300 -0.095 0.000 1.027 118 V CB -0.990 30.675 31.823 -0.264 0.000 0.646 118 V HN 1.111 nan 8.190 nan 0.000 0.447 119 C N -0.527 118.910 119.300 0.228 0.000 2.403 119 C HA -0.227 4.282 4.460 0.082 0.000 0.277 119 C C 2.510 177.420 174.990 -0.133 0.000 1.248 119 C CA 0.799 59.821 59.018 0.006 0.000 1.762 119 C CB -1.712 25.925 27.740 -0.173 0.000 2.014 119 C HN 0.557 nan 8.230 nan 0.000 0.486 120 Y N 0.579 120.936 120.300 0.096 0.000 2.337 120 Y HA 0.137 4.737 4.550 0.083 0.000 0.293 120 Y C 2.476 178.388 175.900 0.019 0.000 1.123 120 Y CA 0.919 59.047 58.100 0.046 0.000 1.201 120 Y CB -0.918 37.569 38.460 0.044 0.000 1.011 120 Y HN 0.216 nan 8.280 nan 0.000 0.545 121 L N -0.254 121.048 121.223 0.132 0.000 2.083 121 L HA -0.154 4.235 4.340 0.082 0.000 0.209 121 L C 1.669 178.557 176.870 0.029 0.000 1.083 121 L CA 1.684 56.554 54.840 0.050 0.000 0.752 121 L CB -0.608 41.431 42.059 -0.032 0.000 0.899 121 L HN 0.192 nan 8.230 nan 0.000 0.433 122 L N -1.591 119.643 121.223 0.017 0.000 2.612 122 L HA 0.239 4.628 4.340 0.082 0.000 0.230 122 L C 1.484 178.341 176.870 -0.022 0.000 1.140 122 L CA 0.612 55.443 54.840 -0.015 0.000 0.896 122 L CB -0.438 41.584 42.059 -0.061 0.000 1.065 122 L HN 0.489 nan 8.230 nan 0.000 0.447 123 G N -1.234 107.581 108.800 0.025 0.000 2.480 123 G HA2 -0.183 3.826 3.960 0.082 0.000 0.193 123 G HA3 -0.183 3.826 3.960 0.082 0.000 0.193 123 G C 0.861 175.803 174.900 0.069 0.000 1.004 123 G CA -0.259 44.859 45.100 0.030 0.000 0.696 123 G HN 0.417 nan 8.290 nan 0.000 0.478 124 G N 0.823 109.664 108.800 0.068 0.000 2.395 124 G HA2 -0.305 3.704 3.960 0.082 0.000 0.300 124 G HA3 -0.305 3.704 3.960 0.082 0.000 0.300 124 G C 0.859 175.806 174.900 0.078 0.000 0.998 124 G CA 1.707 46.873 45.100 0.110 0.000 1.046 124 G HN 1.084 nan 8.290 nan 0.000 0.513 125 K N -0.943 119.464 120.400 0.012 0.000 2.103 125 K HA 0.043 4.412 4.320 0.082 0.000 0.204 125 K C 1.411 178.016 176.600 0.008 0.000 1.052 125 K CA 0.826 57.117 56.287 0.006 0.000 0.945 125 K CB 0.062 32.547 32.500 -0.024 0.000 0.722 125 K HN 0.559 nan 8.250 nan 0.000 0.443 126 R N -0.138 120.359 120.500 -0.005 0.000 2.807 126 R HA 0.175 4.564 4.340 0.082 0.000 0.276 126 R C -0.533 175.755 176.300 -0.020 0.000 0.979 126 R CA -0.737 55.358 56.100 -0.008 0.000 0.928 126 R CB 1.600 31.893 30.300 -0.012 0.000 1.191 126 R HN 0.006 nan 8.270 nan 0.000 0.471 127 D N 0.503 120.898 120.400 -0.008 0.000 2.366 127 D HA 0.012 4.701 4.640 0.082 0.000 0.205 127 D C -0.186 176.092 176.300 -0.036 0.000 1.022 127 D CA 0.906 54.902 54.000 -0.005 0.000 0.868 127 D CB 0.841 41.657 40.800 0.026 0.000 0.953 127 D HN 0.473 nan 8.370 nan 0.000 0.514 128 E N 0.633 120.802 120.200 -0.051 0.000 2.372 128 E HA 0.444 4.843 4.350 0.082 0.000 0.279 128 E C -1.345 175.187 176.600 -0.113 0.000 0.946 128 E CA -0.698 55.657 56.400 -0.075 0.000 0.769 128 E CB 2.107 31.778 29.700 -0.049 0.000 1.230 128 E HN 0.004 nan 8.360 nan 0.000 0.442 129 I N -0.565 119.895 120.570 -0.183 0.000 2.969 129 I HA 0.648 4.867 4.170 0.082 0.000 0.307 129 I C -1.157 174.822 176.117 -0.231 0.000 1.149 129 I CA -0.863 60.242 61.300 -0.325 0.000 1.008 129 I CB 2.270 39.829 38.000 -0.735 0.000 1.232 129 I HN 0.551 nan 8.210 nan 0.000 0.435 130 E N 2.201 122.308 120.200 -0.155 0.000 2.210 130 E HA 0.419 4.818 4.350 0.082 0.000 0.266 130 E C -1.348 175.333 176.600 0.135 0.000 0.883 130 E CA -0.524 55.878 56.400 0.004 0.000 0.761 130 E CB 2.160 31.892 29.700 0.054 0.000 1.156 130 E HN 0.783 nan 8.360 nan 0.000 0.412 131 T N 2.484 117.144 114.554 0.176 0.000 2.943 131 T HA 0.284 4.683 4.350 0.082 0.000 0.284 131 T C -0.348 174.567 174.700 0.357 0.000 1.015 131 T CA -0.648 61.613 62.100 0.268 0.000 1.042 131 T CB 0.956 69.970 68.868 0.244 0.000 1.055 131 T HN 0.627 nan 8.240 nan 0.000 0.500 132 D N 1.652 122.206 120.400 0.258 0.000 2.511 132 D HA 0.551 5.240 4.640 0.082 0.000 0.276 132 D C -0.617 175.639 176.300 -0.074 0.000 1.220 132 D CA -0.515 53.594 54.000 0.182 0.000 1.077 132 D CB 0.440 41.293 40.800 0.089 0.000 1.126 132 D HN 0.439 nan 8.370 nan 0.000 0.583 133 K N -2.026 118.196 120.400 -0.298 0.000 2.498 133 K HA 0.517 4.886 4.320 0.082 0.000 0.254 133 K C -1.446 175.007 176.600 -0.245 0.000 0.933 133 K CA -0.538 55.424 56.287 -0.542 0.000 0.806 133 K CB 2.143 33.924 32.500 -1.200 0.000 1.301 133 K HN 0.449 nan 8.250 nan 0.000 0.432 134 T N 2.004 116.450 114.554 -0.180 0.000 2.837 134 T HA 0.378 4.777 4.350 0.082 0.000 0.285 134 T C -0.807 173.844 174.700 -0.081 0.000 0.984 134 T CA -0.579 61.461 62.100 -0.100 0.000 1.049 134 T CB 1.026 69.852 68.868 -0.072 0.000 0.947 134 T HN 0.246 nan 8.240 nan 0.000 0.472 135 V N 3.800 123.683 119.914 -0.053 0.000 2.318 135 V HA 0.501 4.670 4.120 0.082 0.000 0.271 135 V C 1.057 177.125 176.094 -0.042 0.000 1.030 135 V CA -0.646 61.630 62.300 -0.039 0.000 0.844 135 V CB 0.837 32.648 31.823 -0.020 0.000 1.015 135 V HN 1.044 nan 8.190 nan 0.000 0.460 136 G N 4.824 113.595 108.800 -0.049 0.000 2.621 136 G HA2 0.421 4.430 3.960 0.082 0.000 0.271 136 G HA3 0.421 4.430 3.960 0.082 0.000 0.271 136 G C 0.017 174.889 174.900 -0.047 0.000 1.236 136 G CA -0.761 44.306 45.100 -0.055 0.000 0.958 136 G HN 0.483 nan 8.290 nan 0.000 0.512 137 I N 1.282 121.821 120.570 -0.051 0.000 2.533 137 I HA 0.249 4.468 4.170 0.082 0.000 0.284 137 I C 0.111 176.207 176.117 -0.036 0.000 1.109 137 I CA 0.548 61.822 61.300 -0.042 0.000 1.412 137 I CB 0.622 38.593 38.000 -0.048 0.000 1.396 137 I HN 0.427 nan 8.210 nan 0.000 0.543 138 D N 2.752 123.136 120.400 -0.025 0.000 2.809 138 D HA 0.108 4.797 4.640 0.082 0.000 0.336 138 D C -0.698 175.594 176.300 -0.013 0.000 1.367 138 D CA -0.229 53.759 54.000 -0.021 0.000 0.815 138 D CB 1.604 42.391 40.800 -0.022 0.000 1.381 138 D HN 0.524 nan 8.370 nan 0.000 0.471 139 T N -1.094 113.454 114.554 -0.010 0.000 2.855 139 T HA 0.155 4.554 4.350 0.082 0.000 0.314 139 T C 1.845 176.541 174.700 -0.007 0.000 1.077 139 T CA -0.260 61.836 62.100 -0.006 0.000 1.095 139 T CB 0.548 69.413 68.868 -0.006 0.000 0.987 139 T HN 0.155 nan 8.240 nan 0.000 0.546 140 V N 2.781 122.693 119.914 -0.004 0.000 2.324 140 V HA -0.240 3.929 4.120 0.082 0.000 0.250 140 V C 2.815 178.902 176.094 -0.012 0.000 1.060 140 V CA 2.512 64.808 62.300 -0.007 0.000 1.042 140 V CB -1.291 30.529 31.823 -0.006 0.000 0.650 140 V HN 1.083 nan 8.190 nan 0.000 0.450 141 E N 0.393 120.588 120.200 -0.009 0.000 2.077 141 E HA -0.232 4.167 4.350 0.082 0.000 0.193 141 E C 1.867 178.462 176.600 -0.008 0.000 0.989 141 E CA 1.623 58.017 56.400 -0.009 0.000 0.800 141 E CB -0.455 29.241 29.700 -0.007 0.000 0.746 141 E HN 0.568 nan 8.360 nan 0.000 0.452 142 N N 0.841 119.536 118.700 -0.008 0.000 2.331 142 N HA -0.045 4.744 4.740 0.082 0.000 0.180 142 N C 1.758 177.262 175.510 -0.009 0.000 1.019 142 N CA 0.842 53.887 53.050 -0.008 0.000 0.881 142 N CB -0.139 38.342 38.487 -0.009 0.000 0.972 142 N HN 0.243 nan 8.380 nan 0.000 0.435 143 R N 0.388 120.880 120.500 -0.013 0.000 2.075 143 R HA 0.020 4.409 4.340 0.082 0.000 0.232 143 R C 2.103 178.395 176.300 -0.014 0.000 1.126 143 R CA 0.749 56.840 56.100 -0.016 0.000 0.963 143 R CB -0.311 29.978 30.300 -0.018 0.000 0.858 143 R HN 0.003 nan 8.270 nan 0.000 0.435 144 V N 1.762 121.666 119.914 -0.017 0.000 2.490 144 V HA -0.257 3.912 4.120 0.082 0.000 0.250 144 V C 2.247 178.339 176.094 -0.003 0.000 1.061 144 V CA 1.844 64.133 62.300 -0.018 0.000 1.064 144 V CB -0.426 31.383 31.823 -0.023 0.000 0.670 144 V HN 0.244 nan 8.190 nan 0.000 0.461 145 K N 1.115 121.516 120.400 0.002 0.000 2.062 145 K HA -0.147 4.222 4.320 0.082 0.000 0.205 145 K C 1.896 178.509 176.600 0.022 0.000 1.051 145 K CA 1.695 57.990 56.287 0.013 0.000 0.941 145 K CB -0.377 32.128 32.500 0.009 0.000 0.719 145 K HN 0.547 nan 8.250 nan 0.000 0.440 146 E N 0.205 120.412 120.200 0.012 0.000 2.051 146 E HA -0.162 4.237 4.350 0.082 0.000 0.192 146 E C 2.043 178.662 176.600 0.032 0.000 0.991 146 E CA 1.162 57.570 56.400 0.013 0.000 0.799 146 E CB -0.292 29.404 29.700 -0.006 0.000 0.748 146 E HN 0.450 nan 8.360 nan 0.000 0.449 147 A N 2.015 124.854 122.820 0.031 0.000 1.865 147 A HA -0.277 4.092 4.320 0.082 0.000 0.217 147 A C 2.015 179.664 177.584 0.109 0.000 1.191 147 A CA 1.870 53.942 52.037 0.059 0.000 0.623 147 A CB -0.434 18.580 19.000 0.023 0.000 0.826 147 A HN 0.068 nan 8.150 nan 0.000 0.444 148 K N -0.493 119.956 120.400 0.081 0.000 2.063 148 K HA -0.183 4.186 4.320 0.082 0.000 0.208 148 K C 2.248 178.947 176.600 0.165 0.000 1.048 148 K CA 1.690 58.050 56.287 0.121 0.000 0.928 148 K CB -0.178 32.364 32.500 0.071 0.000 0.713 148 K HN 0.532 nan 8.250 nan 0.000 0.442 149 K N 1.301 121.770 120.400 0.114 0.000 2.057 149 K HA -0.133 4.236 4.320 0.082 0.000 0.207 149 K C 2.023 178.712 176.600 0.148 0.000 1.049 149 K CA 1.258 57.610 56.287 0.108 0.000 0.931 149 K CB -0.046 32.495 32.500 0.069 0.000 0.714 149 K HN 0.062 nan 8.250 nan 0.000 0.440 150 I N 0.208 120.871 120.570 0.155 0.000 2.202 150 I HA -0.243 3.976 4.170 0.082 0.000 0.242 150 I C 2.179 178.498 176.117 0.336 0.000 1.091 150 I CA 0.943 62.364 61.300 0.201 0.000 1.368 150 I CB -0.264 37.784 38.000 0.080 0.000 1.058 150 I HN 0.151 nan 8.210 nan 0.000 0.410 151 F N 1.792 121.826 119.950 0.141 0.000 2.134 151 F HA -0.258 4.317 4.527 0.081 0.000 0.299 151 F C 2.579 178.443 175.800 0.106 0.000 1.097 151 F CA 2.004 60.081 58.000 0.129 0.000 1.264 151 F CB -0.307 38.749 39.000 0.093 0.000 1.001 151 F HN 0.105 nan 8.300 nan 0.000 0.479 152 E N 0.157 120.471 120.200 0.189 0.000 2.110 152 E HA -0.252 4.147 4.350 0.082 0.000 0.193 152 E C 1.783 178.390 176.600 0.013 0.000 0.988 152 E CA 1.518 57.961 56.400 0.072 0.000 0.804 152 E CB -0.294 29.469 29.700 0.105 0.000 0.745 152 E HN 0.572 nan 8.360 nan 0.000 0.458 153 E N -1.136 119.114 120.200 0.083 0.000 2.478 153 E HA -0.032 4.367 4.350 0.082 0.000 0.198 153 E C 0.972 177.515 176.600 -0.095 0.000 1.046 153 E CA 0.417 56.855 56.400 0.063 0.000 0.870 153 E CB 0.197 30.042 29.700 0.242 0.000 0.818 153 E HN 0.543 nan 8.360 nan 0.000 0.527 154 G N 0.378 109.090 108.800 -0.148 0.000 2.201 154 G HA2 -0.242 3.767 3.960 0.082 0.000 0.212 154 G HA3 -0.242 3.767 3.960 0.082 0.000 0.212 154 G C -0.000 174.716 174.900 -0.306 0.000 0.994 154 G CA -0.480 44.447 45.100 -0.287 0.000 0.644 154 G HN 0.153 nan 8.290 nan 0.000 0.508 155 F N 1.151 121.049 119.950 -0.087 0.000 2.529 155 F HA 0.563 5.139 4.527 0.081 0.000 0.365 155 F C 1.654 177.447 175.800 -0.010 0.000 1.102 155 F CA -0.038 57.950 58.000 -0.019 0.000 1.271 155 F CB 0.822 39.844 39.000 0.037 0.000 1.120 155 F HN -0.134 nan 8.300 nan 0.000 0.579 156 R N 1.889 122.495 120.500 0.177 0.000 2.565 156 R HA 0.289 4.678 4.340 0.082 0.000 0.347 156 R C -1.223 175.156 176.300 0.133 0.000 1.010 156 R CA 0.080 56.268 56.100 0.146 0.000 1.126 156 R CB 0.556 30.891 30.300 0.058 0.000 1.331 156 R HN 0.335 nan 8.270 nan 0.000 0.552 157 V N 2.221 122.240 119.914 0.175 0.000 2.482 157 V HA 0.484 4.653 4.120 0.082 0.000 0.295 157 V C -0.352 175.804 176.094 0.104 0.000 1.026 157 V CA -0.649 61.714 62.300 0.104 0.000 0.856 157 V CB 2.538 34.480 31.823 0.198 0.000 1.001 157 V HN 0.005 nan 8.190 nan 0.000 0.424 158 I N 4.421 125.023 120.570 0.052 0.000 2.410 158 I HA 0.459 4.678 4.170 0.082 0.000 0.286 158 I C -0.033 176.123 176.117 0.065 0.000 1.009 158 I CA -0.613 60.739 61.300 0.087 0.000 1.111 158 I CB 1.852 39.963 38.000 0.186 0.000 1.262 158 I HN 0.478 nan 8.210 nan 0.000 0.443 159 K N 7.403 127.805 120.400 0.003 0.000 2.258 159 K HA 0.555 4.924 4.320 0.082 0.000 0.284 159 K C -0.972 175.624 176.600 -0.008 0.000 1.051 159 K CA -0.353 55.925 56.287 -0.016 0.000 0.923 159 K CB 0.821 33.297 32.500 -0.040 0.000 1.046 159 K HN 0.555 nan 8.250 nan 0.000 0.474 160 I N 5.108 125.677 120.570 -0.001 0.000 2.362 160 I HA 0.227 4.446 4.170 0.082 0.000 0.289 160 I C -0.248 175.852 176.117 -0.029 0.000 0.994 160 I CA -0.832 60.462 61.300 -0.010 0.000 1.158 160 I CB 1.677 39.676 38.000 -0.001 0.000 1.315 160 I HN 0.400 nan 8.210 nan 0.000 0.451 161 K N 6.116 126.489 120.400 -0.046 0.000 2.234 161 K HA 0.614 4.983 4.320 0.082 0.000 0.282 161 K C -0.342 176.208 176.600 -0.084 0.000 1.039 161 K CA -0.461 55.782 56.287 -0.072 0.000 0.928 161 K CB 1.867 34.323 32.500 -0.073 0.000 1.039 161 K HN 0.518 nan 8.250 nan 0.000 0.470 162 V N -1.990 117.836 119.914 -0.146 0.000 3.076 162 V HA 0.863 5.032 4.120 0.082 0.000 0.311 162 V C 0.458 176.357 176.094 -0.325 0.000 1.346 162 V CA 0.030 62.224 62.300 -0.176 0.000 1.056 162 V CB 1.298 33.005 31.823 -0.194 0.000 1.093 162 V HN 0.856 nan 8.190 nan 0.000 0.468 163 G N -0.572 107.984 108.800 -0.407 0.000 2.296 163 G HA2 -0.149 3.860 3.960 0.082 0.000 0.188 163 G HA3 -0.149 3.860 3.960 0.082 0.000 0.188 163 G C 0.364 175.128 174.900 -0.226 0.000 1.000 163 G CA 0.443 45.149 45.100 -0.656 0.000 0.672 163 G HN 0.860 nan 8.290 nan 0.000 0.483 164 E N -0.238 119.921 120.200 -0.068 0.000 2.415 164 E HA 0.130 4.529 4.350 0.082 0.000 0.197 164 E C 0.431 177.075 176.600 0.073 0.000 1.007 164 E CA 0.113 56.514 56.400 0.002 0.000 0.890 164 E CB 0.430 30.120 29.700 -0.016 0.000 0.891 164 E HN 0.241 nan 8.360 nan 0.000 0.496 165 N N 0.989 119.764 118.700 0.124 0.000 2.701 165 N HA 0.005 4.794 4.740 0.082 0.000 0.258 165 N C 0.236 175.860 175.510 0.190 0.000 1.262 165 N CA -0.054 53.075 53.050 0.131 0.000 0.780 165 N CB 1.202 39.735 38.487 0.077 0.000 1.380 165 N HN 0.013 nan 8.380 nan 0.000 0.548 166 L N 3.463 124.820 121.223 0.222 0.000 2.010 166 L HA -0.186 4.203 4.340 0.082 0.000 0.219 166 L C 2.203 179.162 176.870 0.149 0.000 1.077 166 L CA 2.049 56.986 54.840 0.161 0.000 0.773 166 L CB -0.267 41.779 42.059 -0.021 0.000 0.892 166 L HN 0.471 nan 8.230 nan 0.000 0.436 167 K N -0.043 120.411 120.400 0.090 0.000 2.009 167 K HA -0.220 4.149 4.320 0.082 0.000 0.210 167 K C 2.094 178.735 176.600 0.069 0.000 1.049 167 K CA 2.317 58.640 56.287 0.061 0.000 0.929 167 K CB -0.284 32.239 32.500 0.038 0.000 0.714 167 K HN 0.601 nan 8.250 nan 0.000 0.440 168 E N 0.131 120.376 120.200 0.076 0.000 2.152 168 E HA -0.128 4.271 4.350 0.082 0.000 0.192 168 E C 1.643 178.300 176.600 0.095 0.000 0.983 168 E CA 0.722 57.161 56.400 0.064 0.000 0.818 168 E CB 0.037 29.766 29.700 0.048 0.000 0.758 168 E HN 0.297 nan 8.360 nan 0.000 0.467 169 D N 0.854 121.352 120.400 0.163 0.000 2.123 169 D HA -0.156 4.533 4.640 0.082 0.000 0.196 169 D C 1.958 178.442 176.300 0.307 0.000 0.992 169 D CA 0.922 55.072 54.000 0.250 0.000 0.833 169 D CB -0.116 40.899 40.800 0.360 0.000 0.954 169 D HN 0.220 nan 8.370 nan 0.000 0.455 170 I N 0.861 121.573 120.570 0.236 0.000 2.202 170 I HA -0.219 4.000 4.170 0.082 0.000 0.242 170 I C 2.532 178.638 176.117 -0.018 0.000 1.091 170 I CA 1.011 62.334 61.300 0.038 0.000 1.368 170 I CB -0.212 37.767 38.000 -0.034 0.000 1.058 170 I HN -0.003 nan 8.210 nan 0.000 0.410 171 E N 1.391 121.593 120.200 0.005 0.000 2.051 171 E HA -0.259 4.139 4.350 0.082 0.000 0.192 171 E C 2.271 178.854 176.600 -0.028 0.000 0.991 171 E CA 1.403 57.791 56.400 -0.020 0.000 0.799 171 E CB -0.044 29.651 29.700 -0.008 0.000 0.748 171 E HN 0.463 nan 8.360 nan 0.000 0.449 172 A N 0.639 123.460 122.820 0.000 0.000 1.883 172 A HA -0.185 4.184 4.320 0.082 0.000 0.217 172 A C 2.451 180.003 177.584 -0.054 0.000 1.186 172 A CA 1.769 53.797 52.037 -0.013 0.000 0.624 172 A CB -0.912 18.098 19.000 0.016 0.000 0.822 172 A HN 0.247 nan 8.150 nan 0.000 0.444 173 V N -0.038 119.849 119.914 -0.045 0.000 2.332 173 V HA -0.288 3.881 4.120 0.082 0.000 0.248 173 V C 2.546 178.509 176.094 -0.219 0.000 1.055 173 V CA 2.429 64.647 62.300 -0.138 0.000 1.038 173 V CB -0.712 31.047 31.823 -0.107 0.000 0.651 173 V HN 0.784 nan 8.190 nan 0.000 0.450 174 E N -0.209 119.893 120.200 -0.164 0.000 2.051 174 E HA -0.233 4.166 4.350 0.082 0.000 0.192 174 E C 2.267 178.780 176.600 -0.146 0.000 0.991 174 E CA 1.287 57.591 56.400 -0.161 0.000 0.799 174 E CB -0.014 29.615 29.700 -0.118 0.000 0.748 174 E HN 0.548 nan 8.360 nan 0.000 0.449 175 E N 0.599 120.732 120.200 -0.111 0.000 2.085 175 E HA -0.187 4.212 4.350 0.082 0.000 0.194 175 E C 2.239 178.771 176.600 -0.112 0.000 0.994 175 E CA 0.941 57.286 56.400 -0.092 0.000 0.801 175 E CB -0.279 29.383 29.700 -0.064 0.000 0.743 175 E HN 0.471 nan 8.360 nan 0.000 0.453 176 I N 1.014 121.501 120.570 -0.139 0.000 2.286 176 I HA -0.244 3.975 4.170 0.082 0.000 0.248 176 I C 2.451 178.445 176.117 -0.204 0.000 1.115 176 I CA 0.927 62.137 61.300 -0.150 0.000 1.392 176 I CB -0.354 37.551 38.000 -0.158 0.000 1.065 176 I HN -0.005 nan 8.210 nan 0.000 0.418 177 A N 1.176 123.812 122.820 -0.306 0.000 1.877 177 A HA -0.238 4.131 4.320 0.082 0.000 0.216 177 A C 2.306 179.811 177.584 -0.132 0.000 1.186 177 A CA 1.715 53.575 52.037 -0.296 0.000 0.620 177 A CB -0.487 18.310 19.000 -0.339 0.000 0.822 177 A HN 0.314 nan 8.150 nan 0.000 0.443 178 K N -0.326 119.998 120.400 -0.127 0.000 2.074 178 K HA -0.139 4.230 4.320 0.082 0.000 0.209 178 K C 1.593 178.127 176.600 -0.110 0.000 1.048 178 K CA 1.789 58.018 56.287 -0.096 0.000 0.926 178 K CB -0.445 32.007 32.500 -0.080 0.000 0.713 178 K HN 0.573 nan 8.250 nan 0.000 0.444 179 V N -1.437 118.399 119.914 -0.130 0.000 3.649 179 V HA 0.080 4.249 4.120 0.082 0.000 0.275 179 V C 0.780 176.676 176.094 -0.330 0.000 1.281 179 V CA 0.833 63.041 62.300 -0.153 0.000 1.143 179 V CB -0.223 31.546 31.823 -0.091 0.000 0.892 179 V HN 0.277 nan 8.190 nan 0.000 0.441 180 T N -1.982 112.325 114.554 -0.411 0.000 3.487 180 T HA 0.383 4.782 4.350 0.082 0.000 0.287 180 T C 0.269 174.577 174.700 -0.654 0.000 1.004 180 T CA -0.538 61.016 62.100 -0.911 0.000 0.977 180 T CB -0.282 68.353 68.868 -0.388 0.000 1.180 180 T HN 0.462 nan 8.240 nan 0.000 0.490 181 R N 0.974 121.239 120.500 -0.392 0.000 2.502 181 R HA 0.416 4.805 4.340 0.082 0.000 0.292 181 R C 1.396 177.700 176.300 0.007 0.000 0.998 181 R CA 1.170 57.203 56.100 -0.111 0.000 1.056 181 R CB 0.058 30.330 30.300 -0.047 0.000 0.939 181 R HN 0.704 nan 8.270 nan 0.000 0.411 182 G N 0.848 109.690 108.800 0.070 0.000 2.231 182 G HA2 -0.213 3.796 3.960 0.082 0.000 0.206 182 G HA3 -0.213 3.796 3.960 0.082 0.000 0.206 182 G C 0.016 175.001 174.900 0.141 0.000 0.996 182 G CA -0.166 45.028 45.100 0.155 0.000 0.645 182 G HN 0.841 nan 8.290 nan 0.000 0.498 183 A N 0.226 123.080 122.820 0.056 0.000 2.295 183 A HA 0.808 5.177 4.320 0.082 0.000 0.318 183 A C 0.191 177.404 177.584 -0.618 0.000 1.134 183 A CA -0.255 51.721 52.037 -0.102 0.000 0.827 183 A CB 0.860 19.886 19.000 0.042 0.000 1.136 183 A HN 0.287 nan 8.150 nan 0.000 0.493 184 K N 0.179 120.288 120.400 -0.486 0.000 2.098 184 K HA 0.541 4.910 4.320 0.082 0.000 0.258 184 K C -1.686 174.479 176.600 -0.725 0.000 0.973 184 K CA -0.109 55.852 56.287 -0.543 0.000 0.898 184 K CB 1.187 33.610 32.500 -0.128 0.000 1.057 184 K HN 0.629 nan 8.250 nan 0.000 0.447 185 Y N 1.022 121.240 120.300 -0.136 0.000 2.446 185 Y HA 0.476 5.074 4.550 0.080 0.000 0.345 185 Y C -0.078 175.667 175.900 -0.259 0.000 0.984 185 Y CA -0.926 57.072 58.100 -0.169 0.000 1.058 185 Y CB 1.205 39.574 38.460 -0.152 0.000 1.220 185 Y HN 0.264 nan 8.280 nan 0.000 0.455 186 I N 3.466 123.994 120.570 -0.070 0.000 2.418 186 I HA 0.429 4.648 4.170 0.082 0.000 0.287 186 I C -1.135 174.958 176.117 -0.040 0.000 1.008 186 I CA -0.939 60.272 61.300 -0.149 0.000 1.104 186 I CB 1.599 39.466 38.000 -0.221 0.000 1.264 186 I HN 0.284 nan 8.210 nan 0.000 0.438 187 V N 5.024 124.940 119.914 0.004 0.000 2.384 187 V HA 0.312 4.481 4.120 0.082 0.000 0.287 187 V C -0.438 175.698 176.094 0.070 0.000 1.020 187 V CA -0.486 61.844 62.300 0.050 0.000 0.850 187 V CB 1.799 33.689 31.823 0.112 0.000 0.987 187 V HN 0.599 nan 8.190 nan 0.000 0.436 188 D N 3.916 124.309 120.400 -0.012 0.000 2.441 188 D HA 0.497 5.186 4.640 0.082 0.000 0.231 188 D C 0.600 176.824 176.300 -0.126 0.000 1.073 188 D CA -0.332 53.638 54.000 -0.050 0.000 0.850 188 D CB 2.103 42.865 40.800 -0.063 0.000 1.062 188 D HN 0.570 nan 8.370 nan 0.000 0.524 189 A N 3.780 126.497 122.820 -0.172 0.000 2.238 189 A HA 0.013 4.382 4.320 0.082 0.000 0.208 189 A C 0.824 178.212 177.584 -0.327 0.000 1.177 189 A CA -0.076 51.736 52.037 -0.376 0.000 0.804 189 A CB -0.623 18.069 19.000 -0.513 0.000 0.823 189 A HN 0.768 nan 8.150 nan 0.000 0.482 190 N N -0.777 117.801 118.700 -0.203 0.000 2.698 190 N HA -0.254 4.535 4.740 0.082 0.000 0.258 190 N C 0.312 175.725 175.510 -0.161 0.000 0.978 190 N CA 1.002 53.958 53.050 -0.156 0.000 0.777 190 N CB -1.464 36.943 38.487 -0.133 0.000 0.907 190 N HN 0.649 nan 8.380 nan 0.000 0.543 191 M N -4.221 115.282 119.600 -0.161 0.000 2.811 191 M HA -0.274 4.255 4.480 0.082 0.000 0.183 191 M C 1.394 177.616 176.300 -0.130 0.000 0.618 191 M CA 1.316 56.542 55.300 -0.124 0.000 0.633 191 M CB -1.906 30.642 32.600 -0.085 0.000 2.305 191 M HN 0.494 nan 8.290 nan 0.000 0.472 192 G N -0.965 107.694 108.800 -0.234 0.000 2.623 192 G HA2 0.087 4.096 3.960 0.082 0.000 0.214 192 G HA3 0.087 4.096 3.960 0.082 0.000 0.214 192 G C 0.099 174.957 174.900 -0.070 0.000 1.138 192 G CA 0.337 45.311 45.100 -0.210 0.000 0.794 192 G HN 0.425 nan 8.290 nan 0.000 0.535 193 Y N 0.835 121.117 120.300 -0.030 0.000 2.453 193 Y HA 0.496 5.096 4.550 0.082 0.000 0.326 193 Y C 1.061 176.964 175.900 0.004 0.000 1.186 193 Y CA -1.851 56.249 58.100 -0.001 0.000 1.200 193 Y CB 0.805 39.281 38.460 0.027 0.000 1.247 193 Y HN -0.019 nan 8.280 nan 0.000 0.482 194 T N -2.101 112.569 114.554 0.194 0.000 2.847 194 T HA 0.180 4.579 4.350 0.082 0.000 0.279 194 T C 0.843 175.605 174.700 0.104 0.000 0.984 194 T CA -0.605 61.550 62.100 0.092 0.000 0.988 194 T CB 0.796 69.689 68.868 0.043 0.000 1.040 194 T HN 0.676 nan 8.240 nan 0.000 0.528 195 Q N 0.159 119.992 119.800 0.055 0.000 2.061 195 Q HA -0.139 4.250 4.340 0.082 0.000 0.204 195 Q C 2.200 178.303 176.000 0.171 0.000 0.984 195 Q CA 1.277 57.142 55.803 0.104 0.000 0.846 195 Q CB -0.139 28.558 28.738 -0.068 0.000 0.902 195 Q HN 0.500 nan 8.270 nan 0.000 0.421 196 K N 0.997 121.440 120.400 0.072 0.000 2.103 196 K HA -0.094 4.274 4.320 0.082 0.000 0.204 196 K C 1.817 178.452 176.600 0.059 0.000 1.052 196 K CA 1.093 57.433 56.287 0.089 0.000 0.945 196 K CB -0.073 32.437 32.500 0.017 0.000 0.722 196 K HN 0.373 nan 8.250 nan 0.000 0.443 197 E N 0.724 120.935 120.200 0.018 0.000 2.106 197 E HA -0.091 4.308 4.350 0.082 0.000 0.192 197 E C 2.017 178.531 176.600 -0.143 0.000 0.984 197 E CA 0.912 57.255 56.400 -0.094 0.000 0.806 197 E CB -0.098 29.521 29.700 -0.135 0.000 0.750 197 E HN 0.258 nan 8.360 nan 0.000 0.458 198 A N 1.067 123.920 122.820 0.056 0.000 1.933 198 A HA -0.138 4.231 4.320 0.082 0.000 0.218 198 A C 2.490 180.304 177.584 0.384 0.000 1.175 198 A CA 1.122 53.333 52.037 0.290 0.000 0.628 198 A CB -0.570 18.628 19.000 0.330 0.000 0.814 198 A HN 0.110 nan 8.150 nan 0.000 0.444 199 V N -0.031 120.041 119.914 0.264 0.000 2.358 199 V HA -0.200 3.969 4.120 0.082 0.000 0.246 199 V C 2.595 178.762 176.094 0.122 0.000 1.047 199 V CA 2.281 64.708 62.300 0.212 0.000 1.035 199 V CB -0.655 31.253 31.823 0.141 0.000 0.658 199 V HN 0.702 nan 8.190 nan 0.000 0.452 200 E N 0.423 120.665 120.200 0.070 0.000 2.085 200 E HA -0.261 4.138 4.350 0.082 0.000 0.194 200 E C 1.901 178.513 176.600 0.021 0.000 0.994 200 E CA 1.683 58.093 56.400 0.017 0.000 0.801 200 E CB -0.534 29.158 29.700 -0.013 0.000 0.743 200 E HN 0.526 nan 8.360 nan 0.000 0.453 201 F N 0.733 120.625 119.950 -0.097 0.000 2.069 201 F HA -0.204 4.373 4.527 0.083 0.000 0.298 201 F C 2.125 177.907 175.800 -0.029 0.000 1.113 201 F CA 2.245 60.191 58.000 -0.091 0.000 1.214 201 F CB -0.868 38.068 39.000 -0.107 0.000 0.978 201 F HN 0.108 nan 8.300 nan 0.000 0.474 202 A N 0.550 123.415 122.820 0.075 0.000 1.908 202 A HA -0.197 4.172 4.320 0.082 0.000 0.218 202 A C 2.335 179.875 177.584 -0.074 0.000 1.181 202 A CA 1.851 53.892 52.037 0.007 0.000 0.627 202 A CB -0.790 18.257 19.000 0.078 0.000 0.818 202 A HN 0.500 nan 8.150 nan 0.000 0.445 203 R N -0.667 119.789 120.500 -0.074 0.000 2.073 203 R HA -0.082 4.307 4.340 0.082 0.000 0.234 203 R C 2.575 178.871 176.300 -0.006 0.000 1.134 203 R CA 1.258 57.326 56.100 -0.054 0.000 0.952 203 R CB -0.527 29.745 30.300 -0.047 0.000 0.850 203 R HN 0.514 nan 8.270 nan 0.000 0.433 204 A N 0.707 123.481 122.820 -0.076 0.000 1.865 204 A HA -0.161 4.208 4.320 0.082 0.000 0.217 204 A C 2.374 179.887 177.584 -0.118 0.000 1.191 204 A CA 1.775 53.752 52.037 -0.100 0.000 0.623 204 A CB -0.773 18.142 19.000 -0.143 0.000 0.826 204 A HN 0.143 nan 8.150 nan 0.000 0.444 205 V N -1.466 118.319 119.914 -0.215 0.000 2.332 205 V HA -0.291 3.878 4.120 0.082 0.000 0.248 205 V C 2.375 178.498 176.094 0.050 0.000 1.055 205 V CA 2.180 64.371 62.300 -0.181 0.000 1.038 205 V CB -1.045 30.571 31.823 -0.344 0.000 0.651 205 V HN 0.714 nan 8.190 nan 0.000 0.450 206 Y N 0.879 121.215 120.300 0.061 0.000 2.224 206 Y HA -0.215 4.385 4.550 0.082 0.000 0.289 206 Y C 2.604 178.509 175.900 0.008 0.000 1.146 206 Y CA 1.659 59.818 58.100 0.100 0.000 1.182 206 Y CB -0.129 38.261 38.460 -0.117 0.000 0.983 206 Y HN 0.209 nan 8.280 nan 0.000 0.524 207 Q N 0.508 120.299 119.800 -0.014 0.000 2.364 207 Q HA -0.108 4.281 4.340 0.082 0.000 0.207 207 Q C 1.265 177.186 176.000 -0.131 0.000 0.970 207 Q CA 1.222 56.969 55.803 -0.094 0.000 0.888 207 Q CB -0.108 28.621 28.738 -0.015 0.000 0.951 207 Q HN 0.560 nan 8.270 nan 0.000 0.469 208 K N -0.652 119.676 120.400 -0.119 0.000 2.417 208 K HA 0.161 4.530 4.320 0.082 0.000 0.196 208 K C 0.699 177.225 176.600 -0.123 0.000 1.023 208 K CA 0.405 56.626 56.287 -0.111 0.000 1.122 208 K CB 0.507 32.943 32.500 -0.106 0.000 0.850 208 K HN 0.226 nan 8.250 nan 0.000 0.521 209 G N 1.995 110.690 108.800 -0.175 0.000 2.153 209 G HA2 -0.270 3.739 3.960 0.082 0.000 0.252 209 G HA3 -0.270 3.739 3.960 0.082 0.000 0.252 209 G C 0.067 174.915 174.900 -0.085 0.000 0.994 209 G CA -0.016 44.987 45.100 -0.160 0.000 0.698 209 G HN 0.278 nan 8.290 nan 0.000 0.521 210 I N 0.437 120.970 120.570 -0.063 0.000 2.385 210 I HA 0.439 4.658 4.170 0.082 0.000 0.294 210 I C -0.160 175.963 176.117 0.011 0.000 0.988 210 I CA -0.743 60.532 61.300 -0.042 0.000 1.265 210 I CB 1.560 39.478 38.000 -0.138 0.000 1.388 210 I HN 0.071 nan 8.210 nan 0.000 0.480 211 D N 6.441 126.842 120.400 0.002 0.000 2.256 211 D HA 0.521 5.210 4.640 0.082 0.000 0.246 211 D C -0.872 175.243 176.300 -0.308 0.000 1.042 211 D CA -0.287 53.672 54.000 -0.069 0.000 0.841 211 D CB 1.310 42.167 40.800 0.096 0.000 1.223 211 D HN 0.274 nan 8.370 nan 0.000 0.470 212 I N 3.490 123.512 120.570 -0.912 0.000 2.355 212 I HA 0.342 4.561 4.170 0.082 0.000 0.288 212 I C 1.123 177.050 176.117 -0.317 0.000 0.999 212 I CA -0.695 60.212 61.300 -0.654 0.000 1.163 212 I CB 1.933 39.353 38.000 -0.967 0.000 1.316 212 I HN 0.561 nan 8.210 nan 0.000 0.454 213 A N 6.105 128.801 122.820 -0.208 0.000 1.930 213 A HA 0.114 4.483 4.320 0.082 0.000 0.217 213 A C 0.799 178.262 177.584 -0.202 0.000 1.175 213 A CA 1.067 53.011 52.037 -0.156 0.000 0.627 213 A CB 0.169 18.960 19.000 -0.349 0.000 0.815 213 A HN 0.451 nan 8.150 nan 0.000 0.443 214 V N -0.767 118.974 119.914 -0.288 0.000 2.655 214 V HA 0.277 4.446 4.120 0.082 0.000 0.301 214 V C -1.553 174.527 176.094 -0.023 0.000 1.082 214 V CA -0.680 61.459 62.300 -0.268 0.000 0.899 214 V CB 1.627 33.129 31.823 -0.535 0.000 1.014 214 V HN 0.304 nan 8.190 nan 0.000 0.429 215 Y N 3.988 124.268 120.300 -0.034 0.000 2.491 215 Y HA 0.485 5.088 4.550 0.089 0.000 0.334 215 Y C 0.240 176.154 175.900 0.025 0.000 0.969 215 Y CA -1.288 56.848 58.100 0.060 0.000 1.241 215 Y CB 0.963 39.554 38.460 0.219 0.000 1.105 215 Y HN 0.798 nan 8.280 nan 0.000 0.503 216 E N 4.053 124.309 120.200 0.093 0.000 2.229 216 E HA 0.126 4.525 4.350 0.082 0.000 0.283 216 E C -0.241 176.277 176.600 -0.137 0.000 1.030 216 E CA -0.560 55.814 56.400 -0.044 0.000 0.836 216 E CB 0.672 30.351 29.700 -0.035 0.000 1.068 216 E HN 0.642 nan 8.360 nan 0.000 0.401 217 Q N 4.297 124.017 119.800 -0.134 0.000 2.386 217 Q HA -0.174 4.215 4.340 0.082 0.000 0.371 217 Q C -1.893 173.993 176.000 -0.189 0.000 1.309 217 Q CA 0.544 56.266 55.803 -0.135 0.000 1.175 217 Q CB -0.000 28.687 28.738 -0.084 0.000 1.352 217 Q HN 0.453 nan 8.270 nan 0.000 0.326 218 P HA -0.088 nan 4.420 nan 0.000 0.223 218 P C 0.421 177.677 177.300 -0.073 0.000 1.151 218 P CA 1.411 64.381 63.100 -0.217 0.000 0.787 218 P CB 0.099 31.598 31.700 -0.336 0.000 0.788 219 V N -3.620 116.260 119.914 -0.056 0.000 3.204 219 V HA 0.534 4.703 4.120 0.082 0.000 0.316 219 V C 0.392 176.467 176.094 -0.033 0.000 1.160 219 V CA -1.773 60.519 62.300 -0.013 0.000 1.044 219 V CB 1.005 32.839 31.823 0.019 0.000 1.136 219 V HN -0.240 nan 8.190 nan 0.000 0.455 220 R N 0.869 121.356 120.500 -0.022 0.000 2.679 220 R HA 0.176 4.565 4.340 0.082 0.000 0.268 220 R C 1.927 178.212 176.300 -0.026 0.000 1.044 220 R CA 0.361 56.444 56.100 -0.030 0.000 1.105 220 R CB 0.397 30.682 30.300 -0.025 0.000 0.989 220 R HN 0.876 nan 8.270 nan 0.000 0.447 221 R N 1.682 122.163 120.500 -0.032 0.000 2.117 221 R HA -0.187 4.202 4.340 0.082 0.000 0.243 221 R C 0.505 176.795 176.300 -0.015 0.000 1.143 221 R CA 1.378 57.463 56.100 -0.025 0.000 0.968 221 R CB -0.139 30.142 30.300 -0.032 0.000 0.863 221 R HN 0.552 nan 8.270 nan 0.000 0.444 222 E N 1.054 121.243 120.200 -0.017 0.000 2.435 222 E HA -0.057 4.342 4.350 0.082 0.000 0.195 222 E C -0.146 176.450 176.600 -0.006 0.000 1.029 222 E CA 0.468 56.860 56.400 -0.012 0.000 0.865 222 E CB -0.159 29.530 29.700 -0.018 0.000 0.833 222 E HN 0.309 nan 8.360 nan 0.000 0.510 223 D N 1.202 121.599 120.400 -0.005 0.000 2.713 223 D HA 0.016 4.705 4.640 0.082 0.000 0.229 223 D C 1.188 177.499 176.300 0.017 0.000 1.136 223 D CA -0.108 53.893 54.000 0.002 0.000 1.010 223 D CB -0.238 40.562 40.800 -0.001 0.000 1.084 223 D HN -0.112 nan 8.370 nan 0.000 0.495 224 I N 0.803 121.385 120.570 0.020 0.000 2.226 224 I HA -0.182 4.037 4.170 0.082 0.000 0.245 224 I C 2.013 178.160 176.117 0.050 0.000 1.100 224 I CA 0.922 62.242 61.300 0.033 0.000 1.374 224 I CB -0.629 37.389 38.000 0.029 0.000 1.057 224 I HN 0.306 nan 8.210 nan 0.000 0.413 225 E N 0.994 121.220 120.200 0.044 0.000 2.153 225 E HA -0.118 4.281 4.350 0.082 0.000 0.194 225 E C 2.332 178.995 176.600 0.105 0.000 0.988 225 E CA 1.212 57.649 56.400 0.063 0.000 0.811 225 E CB -0.494 29.226 29.700 0.034 0.000 0.746 225 E HN 0.537 nan 8.360 nan 0.000 0.466 226 G N 1.053 109.898 108.800 0.075 0.000 2.421 226 G HA2 -0.215 3.794 3.960 0.082 0.000 0.216 226 G HA3 -0.215 3.794 3.960 0.082 0.000 0.216 226 G C 1.757 176.757 174.900 0.167 0.000 1.171 226 G CA 0.475 45.638 45.100 0.106 0.000 0.775 226 G HN 0.197 nan 8.290 nan 0.000 0.543 227 L N 0.142 121.428 121.223 0.105 0.000 2.042 227 L HA -0.093 4.296 4.340 0.082 0.000 0.210 227 L C 2.854 179.802 176.870 0.131 0.000 1.076 227 L CA 1.651 56.546 54.840 0.090 0.000 0.749 227 L CB -0.273 41.819 42.059 0.055 0.000 0.893 227 L HN 0.237 nan 8.230 nan 0.000 0.432 228 K N -0.235 120.251 120.400 0.144 0.000 2.057 228 K HA -0.223 4.146 4.320 0.082 0.000 0.206 228 K C 2.218 178.944 176.600 0.211 0.000 1.050 228 K CA 1.382 57.763 56.287 0.156 0.000 0.935 228 K CB -0.155 32.420 32.500 0.125 0.000 0.715 228 K HN 0.086 nan 8.250 nan 0.000 0.439 229 F N 1.332 121.341 119.950 0.098 0.000 2.075 229 F HA -0.230 4.344 4.527 0.078 0.000 0.297 229 F C 1.857 177.792 175.800 0.224 0.000 1.113 229 F CA 1.431 59.516 58.000 0.142 0.000 1.218 229 F CB -0.334 38.739 39.000 0.121 0.000 0.984 229 F HN -0.209 nan 8.300 nan 0.000 0.472 230 V N 1.293 121.406 119.914 0.333 0.000 2.343 230 V HA -0.322 3.847 4.120 0.082 0.000 0.247 230 V C 2.587 178.767 176.094 0.144 0.000 1.051 230 V CA 2.259 64.702 62.300 0.238 0.000 1.036 230 V CB -0.925 31.018 31.823 0.201 0.000 0.654 230 V HN 0.363 nan 8.190 nan 0.000 0.451 231 R N -0.590 119.987 120.500 0.128 0.000 2.096 231 R HA -0.242 4.147 4.340 0.082 0.000 0.240 231 R C 2.267 178.577 176.300 0.018 0.000 1.139 231 R CA 2.260 58.416 56.100 0.093 0.000 0.952 231 R CB -0.464 29.899 30.300 0.105 0.000 0.854 231 R HN 0.450 nan 8.270 nan 0.000 0.436 232 F N 0.429 120.289 119.950 -0.150 0.000 2.171 232 F HA -0.189 4.385 4.527 0.078 0.000 0.300 232 F C 2.264 177.826 175.800 -0.396 0.000 1.090 232 F CA 1.651 59.474 58.000 -0.295 0.000 1.293 232 F CB 0.022 38.767 39.000 -0.424 0.000 1.013 232 F HN 0.171 nan 8.300 nan 0.000 0.486 233 H N -2.027 116.981 119.070 -0.102 0.000 2.547 233 H HA 0.147 4.751 4.556 0.081 0.000 0.272 233 H C 1.109 176.333 175.328 -0.172 0.000 0.971 233 H CA 0.644 56.593 56.048 -0.165 0.000 1.245 233 H CB -0.187 29.432 29.762 -0.238 0.000 1.440 233 H HN 0.037 nan 8.280 nan 0.000 0.540 234 S N 2.816 118.514 115.700 -0.004 0.000 2.531 234 S HA 0.064 4.583 4.470 0.082 0.000 0.279 234 S C -1.231 173.227 174.600 -0.237 0.000 1.305 234 S CA -1.273 56.893 58.200 -0.057 0.000 1.058 234 S CB 1.177 64.484 63.200 0.178 0.000 0.899 234 S HN 0.156 nan 8.310 nan 0.000 0.493 235 P HA 0.157 nan 4.420 nan 0.000 0.245 235 P C -0.479 176.582 177.300 -0.398 0.000 1.206 235 P CA 0.240 62.959 63.100 -0.634 0.000 0.781 235 P CB 0.037 31.050 31.700 -1.145 0.000 0.994 236 F N 1.006 120.980 119.950 0.040 0.000 2.470 236 F HA 0.519 5.093 4.527 0.079 0.000 0.329 236 F C -2.168 173.726 175.800 0.156 0.000 1.072 236 F CA -3.753 54.310 58.000 0.105 0.000 0.989 236 F CB -0.466 38.599 39.000 0.109 0.000 1.193 236 F HN -0.336 nan 8.300 nan 0.000 0.481 237 P HA 0.141 nan 4.420 nan 0.000 0.268 237 P C -0.836 176.650 177.300 0.311 0.000 1.204 237 P CA -0.006 63.292 63.100 0.329 0.000 0.768 237 P CB 0.633 32.590 31.700 0.428 0.000 0.842 238 V N 3.125 123.199 119.914 0.267 0.000 2.427 238 V HA 0.661 4.830 4.120 0.082 0.000 0.286 238 V C 0.344 176.542 176.094 0.175 0.000 1.034 238 V CA -0.507 61.903 62.300 0.183 0.000 0.893 238 V CB 1.279 33.172 31.823 0.117 0.000 0.982 238 V HN 0.631 nan 8.190 nan 0.000 0.452 239 A N 3.699 126.578 122.820 0.099 0.000 2.355 239 A HA 0.936 5.305 4.320 0.082 0.000 0.324 239 A C -0.114 177.504 177.584 0.057 0.000 1.117 239 A CA -0.455 51.658 52.037 0.126 0.000 0.785 239 A CB 1.536 20.594 19.000 0.096 0.000 1.254 239 A HN 1.241 nan 8.150 nan 0.000 0.453 240 A N 0.899 123.767 122.820 0.080 0.000 2.301 240 A HA 0.614 4.983 4.320 0.082 0.000 0.312 240 A C 0.152 177.761 177.584 0.042 0.000 1.182 240 A CA 0.028 52.091 52.037 0.043 0.000 0.826 240 A CB 0.752 19.783 19.000 0.051 0.000 1.134 240 A HN 0.900 nan 8.150 nan 0.000 0.501 241 D N 0.816 121.223 120.400 0.012 0.000 3.106 241 D HA 0.021 4.710 4.640 0.082 0.000 0.216 241 D C 1.205 177.504 176.300 -0.002 0.000 1.540 241 D CA 0.442 54.446 54.000 0.006 0.000 1.389 241 D CB -0.173 40.619 40.800 -0.013 0.000 1.080 241 D HN 0.367 nan 8.370 nan 0.000 0.270 242 E N 0.266 120.455 120.200 -0.018 0.000 2.209 242 E HA -0.017 4.382 4.350 0.082 0.000 0.196 242 E C 1.959 178.552 176.600 -0.012 0.000 0.993 242 E CA 0.953 57.340 56.400 -0.022 0.000 0.819 242 E CB -0.176 29.501 29.700 -0.037 0.000 0.745 242 E HN 0.098 nan 8.360 nan 0.000 0.477 243 S N -0.536 115.161 115.700 -0.004 0.000 2.522 243 S HA 0.148 4.666 4.470 0.082 0.000 0.227 243 S C 0.657 175.269 174.600 0.020 0.000 0.986 243 S CA 0.511 58.715 58.200 0.006 0.000 0.929 243 S CB 0.316 63.522 63.200 0.010 0.000 0.769 243 S HN 0.271 nan 8.310 nan 0.000 0.529 244 A N 1.092 123.926 122.820 0.024 0.000 2.508 244 A HA 0.576 4.945 4.320 0.082 0.000 0.336 244 A C 0.718 178.319 177.584 0.028 0.000 1.360 244 A CA -0.667 51.390 52.037 0.034 0.000 0.841 244 A CB 0.458 19.486 19.000 0.047 0.000 1.136 244 A HN 0.295 nan 8.150 nan 0.000 0.489 245 R N 0.420 120.938 120.500 0.029 0.000 2.164 245 R HA 0.134 4.523 4.340 0.082 0.000 0.198 245 R C 0.882 177.203 176.300 0.034 0.000 1.028 245 R CA 1.296 57.412 56.100 0.026 0.000 1.083 245 R CB 0.254 30.571 30.300 0.028 0.000 1.026 245 R HN 0.698 nan 8.270 nan 0.000 0.514 246 T N -1.288 113.298 114.554 0.052 0.000 2.940 246 T HA 0.208 4.607 4.350 0.082 0.000 0.288 246 T C 0.846 175.553 174.700 0.012 0.000 1.045 246 T CA -0.980 61.154 62.100 0.056 0.000 1.018 246 T CB 2.218 71.171 68.868 0.141 0.000 1.151 246 T HN 0.139 nan 8.240 nan 0.000 0.529 247 K N -0.021 120.324 120.400 -0.092 0.000 2.209 247 K HA -0.073 4.296 4.320 0.082 0.000 0.204 247 K C 1.278 177.752 176.600 -0.210 0.000 1.048 247 K CA 1.334 57.506 56.287 -0.192 0.000 0.940 247 K CB -0.573 31.733 32.500 -0.323 0.000 0.729 247 K HN 0.496 nan 8.250 nan 0.000 0.451 248 F N 2.688 122.639 119.950 0.002 0.000 2.259 248 F HA -0.060 4.467 4.527 0.000 0.000 0.298 248 F C 1.918 177.715 175.800 -0.005 0.000 1.088 248 F CA 1.053 59.048 58.000 -0.007 0.000 1.358 248 F CB -0.306 38.678 39.000 -0.027 0.000 1.040 248 F HN 0.020 nan 8.300 nan 0.000 0.505 249 D N 0.083 120.578 120.400 0.159 0.000 2.117 249 D HA -0.123 4.566 4.640 0.082 0.000 0.198 249 D C 2.550 178.890 176.300 0.066 0.000 0.982 249 D CA 1.222 55.277 54.000 0.093 0.000 0.828 249 D CB -0.562 40.278 40.800 0.066 0.000 0.967 249 D HN 0.099 nan 8.370 nan 0.000 0.464 250 V N 1.040 120.983 119.914 0.047 0.000 2.358 250 V HA -0.230 3.939 4.120 0.082 0.000 0.246 250 V C 2.358 178.471 176.094 0.032 0.000 1.047 250 V CA 1.218 63.539 62.300 0.035 0.000 1.035 250 V CB -0.375 31.461 31.823 0.022 0.000 0.658 250 V HN 0.120 nan 8.190 nan 0.000 0.452 251 M N 0.158 119.777 119.600 0.031 0.000 2.159 251 M HA -0.145 4.384 4.480 0.082 0.000 0.263 251 M C 2.180 178.511 176.300 0.051 0.000 1.063 251 M CA 1.774 57.096 55.300 0.036 0.000 1.110 251 M CB -0.722 31.907 32.600 0.048 0.000 1.374 251 M HN 0.190 nan 8.290 nan 0.000 0.411 252 R N -0.413 120.126 120.500 0.065 0.000 2.075 252 R HA -0.104 4.285 4.340 0.082 0.000 0.232 252 R C 2.067 178.394 176.300 0.045 0.000 1.126 252 R CA 1.512 57.645 56.100 0.055 0.000 0.963 252 R CB -0.437 29.897 30.300 0.057 0.000 0.858 252 R HN 0.448 nan 8.270 nan 0.000 0.435 253 L N 0.310 121.561 121.223 0.045 0.000 2.079 253 L HA -0.177 4.212 4.340 0.082 0.000 0.210 253 L C 2.420 179.315 176.870 0.042 0.000 1.081 253 L CA 0.990 55.857 54.840 0.044 0.000 0.752 253 L CB -0.319 41.768 42.059 0.047 0.000 0.896 253 L HN 0.081 nan 8.230 nan 0.000 0.433 254 V N -0.251 119.684 119.914 0.036 0.000 2.358 254 V HA -0.260 3.909 4.120 0.082 0.000 0.246 254 V C 2.412 178.524 176.094 0.030 0.000 1.047 254 V CA 1.681 63.999 62.300 0.029 0.000 1.035 254 V CB -0.490 31.345 31.823 0.021 0.000 0.658 254 V HN 0.402 nan 8.190 nan 0.000 0.452 255 K N -0.013 120.406 120.400 0.032 0.000 2.147 255 K HA -0.146 4.223 4.320 0.082 0.000 0.205 255 K C 1.916 178.534 176.600 0.031 0.000 1.049 255 K CA 1.318 57.622 56.287 0.030 0.000 0.936 255 K CB -0.105 32.414 32.500 0.031 0.000 0.722 255 K HN 0.495 nan 8.250 nan 0.000 0.446 256 E N 0.610 120.831 120.200 0.035 0.000 2.478 256 E HA -0.056 4.343 4.350 0.082 0.000 0.194 256 E C -0.459 176.169 176.600 0.046 0.000 1.045 256 E CA 0.228 56.651 56.400 0.038 0.000 0.868 256 E CB 0.259 29.982 29.700 0.039 0.000 0.885 256 E HN 0.276 nan 8.360 nan 0.000 0.505 257 E N -0.469 119.759 120.200 0.047 0.000 2.360 257 E HA -0.263 4.136 4.350 0.082 0.000 0.238 257 E C 0.705 177.348 176.600 0.071 0.000 1.186 257 E CA 0.264 56.697 56.400 0.055 0.000 0.719 257 E CB -1.245 28.491 29.700 0.060 0.000 1.236 257 E HN 0.356 nan 8.360 nan 0.000 0.386 258 A N -0.055 122.806 122.820 0.067 0.000 1.935 258 A HA 0.215 4.584 4.320 0.082 0.000 0.214 258 A C 1.139 178.773 177.584 0.084 0.000 1.178 258 A CA 1.281 53.365 52.037 0.078 0.000 0.640 258 A CB 0.404 19.444 19.000 0.066 0.000 0.825 258 A HN 0.508 nan 8.150 nan 0.000 0.447 259 V N -4.781 115.181 119.914 0.079 0.000 3.141 259 V HA 0.532 4.701 4.120 0.082 0.000 0.312 259 V C -0.345 175.808 176.094 0.098 0.000 1.157 259 V CA -0.527 61.831 62.300 0.097 0.000 1.041 259 V CB 1.623 33.508 31.823 0.104 0.000 1.071 259 V HN 0.154 nan 8.190 nan 0.000 0.441 260 D N -0.863 119.626 120.400 0.148 0.000 2.338 260 D HA 0.185 4.874 4.640 0.082 0.000 0.208 260 D C -0.524 175.837 176.300 0.102 0.000 0.997 260 D CA 1.434 55.515 54.000 0.135 0.000 0.880 260 D CB 0.636 41.579 40.800 0.238 0.000 0.980 260 D HN 0.595 nan 8.370 nan 0.000 0.509 261 Y N -0.346 120.003 120.300 0.081 0.000 2.605 261 Y HA 0.428 5.023 4.550 0.075 0.000 0.343 261 Y C -0.401 175.547 175.900 0.080 0.000 1.036 261 Y CA -0.914 57.242 58.100 0.092 0.000 1.065 261 Y CB 2.346 40.877 38.460 0.117 0.000 1.288 261 Y HN -0.425 nan 8.280 nan 0.000 0.481 262 V N 2.326 122.412 119.914 0.287 0.000 2.577 262 V HA 0.305 4.474 4.120 0.082 0.000 0.303 262 V C -1.065 175.173 176.094 0.240 0.000 1.042 262 V CA -1.051 61.369 62.300 0.200 0.000 0.872 262 V CB 1.827 33.732 31.823 0.138 0.000 0.998 262 V HN 0.700 nan 8.190 nan 0.000 0.423 263 N N 5.203 124.002 118.700 0.165 0.000 2.462 263 N HA 0.412 5.201 4.740 0.082 0.000 0.242 263 N C -0.695 174.868 175.510 0.089 0.000 1.010 263 N CA -0.192 52.934 53.050 0.128 0.000 0.939 263 N CB 0.581 39.102 38.487 0.058 0.000 1.127 263 N HN 0.616 nan 8.380 nan 0.000 0.509 264 I N 2.664 123.301 120.570 0.111 0.000 2.428 264 I HA 0.215 4.434 4.170 0.082 0.000 0.289 264 I C 0.412 176.494 176.117 -0.059 0.000 1.019 264 I CA -0.287 61.050 61.300 0.063 0.000 1.351 264 I CB 0.835 38.949 38.000 0.191 0.000 1.412 264 I HN 0.268 nan 8.210 nan 0.000 0.513 265 K N 6.116 126.473 120.400 -0.073 0.000 2.541 265 K HA 0.373 4.742 4.320 0.082 0.000 0.250 265 K C 0.429 176.949 176.600 -0.134 0.000 0.950 265 K CA -0.633 55.588 56.287 -0.109 0.000 0.805 265 K CB 2.266 34.724 32.500 -0.070 0.000 1.166 265 K HN 0.534 nan 8.250 nan 0.000 0.430 266 L N 2.003 123.109 121.223 -0.195 0.000 2.187 266 L HA -0.176 4.213 4.340 0.082 0.000 0.213 266 L C 1.778 178.573 176.870 -0.124 0.000 1.100 266 L CA 1.060 55.772 54.840 -0.213 0.000 0.765 266 L CB -0.264 41.641 42.059 -0.258 0.000 0.904 266 L HN 0.697 nan 8.230 nan 0.000 0.437 267 M N -0.563 118.982 119.600 -0.091 0.000 2.557 267 M HA -0.110 4.419 4.480 0.082 0.000 0.259 267 M C 1.847 178.131 176.300 -0.026 0.000 1.086 267 M CA 1.451 56.723 55.300 -0.047 0.000 1.096 267 M CB -0.669 31.911 32.600 -0.033 0.000 1.424 267 M HN 0.230 nan 8.290 nan 0.000 0.488 268 K N -1.088 119.291 120.400 -0.035 0.000 2.262 268 K HA 0.129 4.498 4.320 0.082 0.000 0.200 268 K C 1.888 178.484 176.600 -0.006 0.000 1.058 268 K CA 0.754 57.033 56.287 -0.013 0.000 0.974 268 K CB 0.367 32.859 32.500 -0.013 0.000 0.910 268 K HN 0.119 nan 8.250 nan 0.000 0.484 269 S N -0.051 115.628 115.700 -0.035 0.000 2.497 269 S HA 0.200 4.719 4.470 0.082 0.000 0.218 269 S C 0.612 175.177 174.600 -0.059 0.000 1.023 269 S CA 0.257 58.436 58.200 -0.035 0.000 0.913 269 S CB 0.828 63.999 63.200 -0.049 0.000 0.800 269 S HN 0.547 nan 8.310 nan 0.000 0.505 270 G N 1.971 110.715 108.800 -0.093 0.000 2.828 270 G HA2 -0.182 3.827 3.960 0.082 0.000 0.463 270 G HA3 -0.182 3.827 3.960 0.082 0.000 0.463 270 G C 0.268 175.050 174.900 -0.196 0.000 1.394 270 G CA -0.298 44.728 45.100 -0.124 0.000 0.862 270 G HN 0.122 nan 8.290 nan 0.000 0.540 271 I N 1.336 121.752 120.570 -0.257 0.000 2.353 271 I HA -0.112 4.107 4.170 0.082 0.000 0.248 271 I C 3.146 179.177 176.117 -0.144 0.000 1.119 271 I CA 2.496 63.658 61.300 -0.230 0.000 1.417 271 I CB -1.645 36.214 38.000 -0.235 0.000 1.078 271 I HN 0.831 nan 8.210 nan 0.000 0.421 272 S N 1.334 116.868 115.700 -0.276 0.000 2.351 272 S HA -0.232 4.287 4.470 0.082 0.000 0.220 272 S C 1.654 176.272 174.600 0.030 0.000 1.035 272 S CA 1.703 59.881 58.200 -0.036 0.000 1.031 272 S CB -0.889 62.295 63.200 -0.027 0.000 0.928 272 S HN 0.337 nan 8.310 nan 0.000 0.433 273 D N 2.469 122.857 120.400 -0.020 0.000 2.178 273 D HA 0.147 4.836 4.640 0.082 0.000 0.201 273 D C 2.218 178.523 176.300 0.009 0.000 0.980 273 D CA 1.234 55.223 54.000 -0.018 0.000 0.842 273 D CB -0.516 40.268 40.800 -0.026 0.000 0.948 273 D HN 0.555 nan 8.370 nan 0.000 0.472 274 A N 0.283 123.097 122.820 -0.011 0.000 1.902 274 A HA -0.138 4.231 4.320 0.082 0.000 0.217 274 A C 2.160 179.898 177.584 0.257 0.000 1.181 274 A CA 0.953 53.001 52.037 0.019 0.000 0.623 274 A CB -0.765 18.034 19.000 -0.336 0.000 0.818 274 A HN 0.215 nan 8.150 nan 0.000 0.443 275 L N -0.899 120.509 121.223 0.309 0.000 2.083 275 L HA -0.191 4.198 4.340 0.082 0.000 0.209 275 L C 3.095 180.071 176.870 0.176 0.000 1.083 275 L CA 1.004 56.047 54.840 0.338 0.000 0.752 275 L CB -0.501 41.752 42.059 0.323 0.000 0.899 275 L HN 0.452 nan 8.230 nan 0.000 0.433 276 A N 0.301 123.187 122.820 0.109 0.000 1.873 276 A HA -0.171 4.198 4.320 0.082 0.000 0.215 276 A C 2.190 179.789 177.584 0.025 0.000 1.186 276 A CA 1.462 53.520 52.037 0.036 0.000 0.616 276 A CB -0.640 18.340 19.000 -0.032 0.000 0.823 276 A HN 0.342 nan 8.150 nan 0.000 0.442 277 I N -0.505 120.091 120.570 0.044 0.000 2.286 277 I HA -0.210 4.009 4.170 0.082 0.000 0.248 277 I C 2.324 178.472 176.117 0.053 0.000 1.115 277 I CA 0.915 62.242 61.300 0.045 0.000 1.392 277 I CB -0.257 37.785 38.000 0.069 0.000 1.065 277 I HN 0.151 nan 8.210 nan 0.000 0.418 278 V N 0.581 120.546 119.914 0.085 0.000 2.295 278 V HA -0.245 3.924 4.120 0.082 0.000 0.246 278 V C 2.532 178.616 176.094 -0.017 0.000 1.049 278 V CA 1.767 64.078 62.300 0.018 0.000 1.024 278 V CB -0.546 31.290 31.823 0.022 0.000 0.648 278 V HN 0.394 nan 8.190 nan 0.000 0.447 279 E N -0.050 120.154 120.200 0.006 0.000 2.051 279 E HA -0.166 4.233 4.350 0.082 0.000 0.192 279 E C 2.157 178.748 176.600 -0.015 0.000 0.991 279 E CA 1.420 57.815 56.400 -0.008 0.000 0.799 279 E CB -0.357 29.347 29.700 0.006 0.000 0.748 279 E HN 0.575 nan 8.360 nan 0.000 0.449 280 I N 1.222 121.786 120.570 -0.010 0.000 2.163 280 I HA -0.291 3.928 4.170 0.082 0.000 0.243 280 I C 2.525 178.632 176.117 -0.017 0.000 1.085 280 I CA 1.225 62.516 61.300 -0.014 0.000 1.347 280 I CB -0.423 37.568 38.000 -0.015 0.000 1.044 280 I HN 0.007 nan 8.210 nan 0.000 0.408 281 A N 0.671 123.479 122.820 -0.019 0.000 1.883 281 A HA -0.239 4.130 4.320 0.082 0.000 0.217 281 A C 2.157 179.710 177.584 -0.052 0.000 1.186 281 A CA 1.831 53.847 52.037 -0.034 0.000 0.624 281 A CB -0.695 18.282 19.000 -0.038 0.000 0.822 281 A HN 0.497 nan 8.150 nan 0.000 0.444 282 E N 0.073 120.238 120.200 -0.059 0.000 2.409 282 E HA -0.045 4.354 4.350 0.082 0.000 0.198 282 E C 1.323 177.896 176.600 -0.044 0.000 1.024 282 E CA 0.928 57.290 56.400 -0.063 0.000 0.861 282 E CB -0.077 29.581 29.700 -0.070 0.000 0.788 282 E HN 0.529 nan 8.360 nan 0.000 0.521 283 S N -0.075 115.605 115.700 -0.033 0.000 2.540 283 S HA 0.023 4.542 4.470 0.082 0.000 0.218 283 S C 1.207 175.795 174.600 -0.020 0.000 0.977 283 S CA 0.160 58.346 58.200 -0.023 0.000 0.918 283 S CB 0.558 63.748 63.200 -0.017 0.000 0.806 283 S HN 0.219 nan 8.310 nan 0.000 0.496 284 S N -0.428 115.257 115.700 -0.024 0.000 2.960 284 S HA 0.488 5.007 4.470 0.082 0.000 0.256 284 S C 1.094 175.679 174.600 -0.026 0.000 1.017 284 S CA 0.191 58.380 58.200 -0.019 0.000 1.144 284 S CB 0.362 63.556 63.200 -0.010 0.000 1.109 284 S HN 0.589 nan 8.310 nan 0.000 0.638 285 G N 1.126 109.903 108.800 -0.039 0.000 2.143 285 G HA2 -0.234 3.775 3.960 0.082 0.000 0.248 285 G HA3 -0.234 3.775 3.960 0.082 0.000 0.248 285 G C -0.205 174.652 174.900 -0.072 0.000 0.991 285 G CA 0.309 45.379 45.100 -0.050 0.000 0.689 285 G HN 0.586 nan 8.290 nan 0.000 0.522 286 L N 0.593 121.769 121.223 -0.078 0.000 2.350 286 L HA 0.632 5.021 4.340 0.082 0.000 0.275 286 L C 0.539 177.292 176.870 -0.194 0.000 1.099 286 L CA -0.505 54.271 54.840 -0.107 0.000 0.808 286 L CB 0.869 42.896 42.059 -0.055 0.000 1.149 286 L HN 0.025 nan 8.230 nan 0.000 0.442 287 K N 4.391 124.564 120.400 -0.378 0.000 2.095 287 K HA 0.628 4.997 4.320 0.082 0.000 0.252 287 K C -1.049 175.322 176.600 -0.382 0.000 0.977 287 K CA -0.560 55.373 56.287 -0.589 0.000 0.900 287 K CB 1.611 33.288 32.500 -1.370 0.000 1.060 287 K HN 0.499 nan 8.250 nan 0.000 0.449 288 L N 2.042 123.206 121.223 -0.099 0.000 2.354 288 L HA 0.593 4.982 4.340 0.082 0.000 0.264 288 L C -0.171 177.042 176.870 0.571 0.000 1.008 288 L CA -0.958 54.036 54.840 0.258 0.000 0.819 288 L CB 1.897 44.029 42.059 0.121 0.000 1.339 288 L HN 0.621 nan 8.230 nan 0.000 0.420 289 M N 1.807 121.778 119.600 0.617 0.000 2.593 289 M HA 0.697 5.226 4.480 0.082 0.000 0.290 289 M C -1.708 174.662 176.300 0.118 0.000 1.244 289 M CA -0.649 54.894 55.300 0.405 0.000 0.857 289 M CB 3.009 35.778 32.600 0.282 0.000 1.738 289 M HN 0.558 nan 8.290 nan 0.000 0.461 290 I N 1.377 121.758 120.570 -0.315 0.000 2.498 290 I HA 0.856 5.075 4.170 0.082 0.000 0.290 290 I C -0.617 175.358 176.117 -0.237 0.000 1.032 290 I CA -0.260 60.724 61.300 -0.526 0.000 1.073 290 I CB 1.986 39.228 38.000 -1.263 0.000 1.251 290 I HN 0.986 nan 8.210 nan 0.000 0.426 291 G N 5.117 113.822 108.800 -0.158 0.000 3.209 291 G HA2 0.749 4.758 3.960 0.082 0.000 0.236 291 G HA3 0.749 4.758 3.960 0.082 0.000 0.236 291 G C -1.051 173.795 174.900 -0.089 0.000 1.329 291 G CA -0.258 44.789 45.100 -0.088 0.000 1.015 291 G HN 0.939 nan 8.290 nan 0.000 0.571 292 C N -2.911 116.357 119.300 -0.054 0.000 3.316 292 C HA 0.825 5.334 4.460 0.082 0.000 0.360 292 C C 0.463 175.439 174.990 -0.023 0.000 1.560 292 C CA -0.728 58.261 59.018 -0.050 0.000 1.229 292 C CB 0.857 28.575 27.740 -0.038 0.000 1.823 292 C HN 0.627 nan 8.230 nan 0.000 0.440 293 M N 0.923 120.515 119.600 -0.014 0.000 2.371 293 M HA 0.398 4.927 4.480 0.082 0.000 0.183 293 M C 1.322 177.647 176.300 0.041 0.000 1.550 293 M CA 1.192 56.499 55.300 0.012 0.000 1.726 293 M CB -0.892 31.715 32.600 0.012 0.000 0.963 293 M HN 1.079 nan 8.290 nan 0.000 0.795 294 G N 0.890 109.716 108.800 0.043 0.000 4.432 294 G HA2 0.386 4.394 3.960 0.082 0.000 0.294 294 G HA3 0.386 4.394 3.960 0.082 0.000 0.294 294 G C -0.598 174.287 174.900 -0.024 0.000 1.141 294 G CA -0.209 44.926 45.100 0.057 0.000 0.895 294 G HN 0.333 nan 8.290 nan 0.000 0.548 295 E N 1.096 121.268 120.200 -0.047 0.000 2.415 295 E HA 0.335 4.734 4.350 0.082 0.000 0.262 295 E C 1.091 177.575 176.600 -0.192 0.000 1.038 295 E CA 0.156 56.488 56.400 -0.113 0.000 0.921 295 E CB 0.915 30.547 29.700 -0.114 0.000 0.950 295 E HN 0.404 nan 8.360 nan 0.000 0.438 296 S N 0.728 116.211 115.700 -0.361 0.000 2.646 296 S HA 0.126 4.645 4.470 0.082 0.000 0.273 296 S C 1.292 175.732 174.600 -0.266 0.000 1.168 296 S CA -0.121 57.757 58.200 -0.537 0.000 1.013 296 S CB 0.924 63.374 63.200 -1.250 0.000 1.098 296 S HN 0.549 nan 8.310 nan 0.000 0.544 297 S N 0.134 115.695 115.700 -0.230 0.000 2.382 297 S HA -0.132 4.387 4.470 0.082 0.000 0.228 297 S C 1.798 176.227 174.600 -0.286 0.000 1.027 297 S CA 1.101 59.165 58.200 -0.227 0.000 0.991 297 S CB -1.011 61.930 63.200 -0.431 0.000 0.823 297 S HN 0.634 nan 8.310 nan 0.000 0.469 298 L N 1.379 122.433 121.223 -0.282 0.000 2.141 298 L HA 0.120 4.509 4.340 0.082 0.000 0.209 298 L C 2.447 179.229 176.870 -0.146 0.000 1.094 298 L CA 1.353 56.076 54.840 -0.195 0.000 0.763 298 L CB -0.785 41.185 42.059 -0.148 0.000 0.908 298 L HN 0.494 nan 8.230 nan 0.000 0.437 299 G N -0.508 108.190 108.800 -0.171 0.000 2.426 299 G HA2 -0.213 3.795 3.960 0.082 0.000 0.214 299 G HA3 -0.213 3.795 3.960 0.082 0.000 0.214 299 G C 1.411 176.176 174.900 -0.224 0.000 1.156 299 G CA 0.484 45.476 45.100 -0.180 0.000 0.802 299 G HN 0.298 nan 8.290 nan 0.000 0.534 300 I N 1.637 122.078 120.570 -0.215 0.000 2.454 300 I HA -0.105 4.114 4.170 0.082 0.000 0.254 300 I C 2.261 178.205 176.117 -0.290 0.000 1.156 300 I CA 0.903 62.039 61.300 -0.273 0.000 1.433 300 I CB -0.281 37.449 38.000 -0.449 0.000 1.082 300 I HN 0.226 nan 8.210 nan 0.000 0.432 301 N N 0.291 118.920 118.700 -0.119 0.000 2.192 301 N HA -0.271 4.518 4.740 0.082 0.000 0.188 301 N C 1.801 177.203 175.510 -0.179 0.000 1.013 301 N CA 1.714 54.791 53.050 0.045 0.000 0.863 301 N CB -0.078 38.538 38.487 0.215 0.000 0.990 301 N HN 0.505 nan 8.380 nan 0.000 0.430 302 Q N -0.715 118.747 119.800 -0.564 0.000 2.050 302 Q HA -0.054 4.335 4.340 0.082 0.000 0.202 302 Q C 2.003 177.785 176.000 -0.362 0.000 0.980 302 Q CA 1.748 56.885 55.803 -1.111 0.000 0.840 302 Q CB -0.086 28.019 28.738 -1.056 0.000 0.898 302 Q HN 0.341 nan 8.270 nan 0.000 0.424 303 S N 0.160 115.709 115.700 -0.251 0.000 2.406 303 S HA -0.070 4.449 4.470 0.082 0.000 0.228 303 S C 2.140 176.713 174.600 -0.045 0.000 1.020 303 S CA 0.686 58.823 58.200 -0.105 0.000 0.965 303 S CB -0.060 63.038 63.200 -0.170 0.000 0.798 303 S HN 0.120 nan 8.310 nan 0.000 0.488 304 V N 1.976 121.761 119.914 -0.215 0.000 2.261 304 V HA -0.213 3.956 4.120 0.082 0.000 0.246 304 V C 2.280 178.272 176.094 -0.170 0.000 1.047 304 V CA 1.714 63.814 62.300 -0.333 0.000 1.015 304 V CB -0.717 30.625 31.823 -0.803 0.000 0.642 304 V HN 0.566 nan 8.190 nan 0.000 0.446 305 H N -1.743 117.327 119.070 0.000 0.000 2.387 305 H HA -0.162 4.442 4.556 0.080 0.000 0.299 305 H C 2.191 177.611 175.328 0.153 0.000 1.090 305 H CA 2.127 58.240 56.048 0.108 0.000 1.332 305 H CB -0.206 29.732 29.762 0.294 0.000 1.386 305 H HN 0.472 nan 8.280 nan 0.000 0.516 306 F N 1.228 121.309 119.950 0.218 0.000 2.134 306 F HA -0.139 4.439 4.527 0.085 0.000 0.299 306 F C 2.609 178.558 175.800 0.249 0.000 1.097 306 F CA 1.245 59.378 58.000 0.223 0.000 1.264 306 F CB -0.184 38.933 39.000 0.194 0.000 1.001 306 F HN 0.077 nan 8.300 nan 0.000 0.479 307 A N 0.023 123.044 122.820 0.335 0.000 1.929 307 A HA -0.048 4.321 4.320 0.082 0.000 0.216 307 A C 2.227 179.919 177.584 0.181 0.000 1.176 307 A CA 1.383 53.668 52.037 0.414 0.000 0.628 307 A CB -0.958 18.282 19.000 0.400 0.000 0.816 307 A HN 0.457 nan 8.150 nan 0.000 0.444 308 L N -0.821 120.410 121.223 0.014 0.000 2.044 308 L HA -0.059 4.330 4.340 0.082 0.000 0.205 308 L C 2.870 179.698 176.870 -0.071 0.000 1.075 308 L CA 1.101 55.899 54.840 -0.069 0.000 0.747 308 L CB -0.790 41.164 42.059 -0.175 0.000 0.903 308 L HN 0.469 nan 8.230 nan 0.000 0.435 309 G N -0.289 108.461 108.800 -0.083 0.000 2.433 309 G HA2 -0.295 3.714 3.960 0.082 0.000 0.216 309 G HA3 -0.295 3.714 3.960 0.082 0.000 0.216 309 G C 1.701 176.529 174.900 -0.120 0.000 1.186 309 G CA 1.453 46.495 45.100 -0.097 0.000 0.779 309 G HN 0.446 nan 8.290 nan 0.000 0.543 310 T N -2.000 112.429 114.554 -0.208 0.000 2.896 310 T HA 0.265 4.664 4.350 0.082 0.000 0.263 310 T C 2.138 176.743 174.700 -0.158 0.000 1.050 310 T CA 1.217 63.171 62.100 -0.244 0.000 1.140 310 T CB -0.533 68.071 68.868 -0.440 0.000 0.877 310 T HN 1.465 nan 8.240 nan 0.000 0.457 311 G N 1.271 110.026 108.800 -0.075 0.000 2.203 311 G HA2 -0.166 3.843 3.960 0.082 0.000 0.263 311 G HA3 -0.166 3.843 3.960 0.082 0.000 0.263 311 G C 0.890 175.719 174.900 -0.119 0.000 1.012 311 G CA 0.298 45.382 45.100 -0.026 0.000 0.749 311 G HN 1.203 nan 8.290 nan 0.000 0.512 312 A N -1.157 121.462 122.820 -0.334 0.000 2.208 312 A HA 0.614 4.983 4.320 0.082 0.000 0.209 312 A C 0.608 177.771 177.584 -0.702 0.000 1.161 312 A CA 0.442 52.130 52.037 -0.581 0.000 0.782 312 A CB -0.013 18.527 19.000 -0.768 0.000 0.816 312 A HN 0.540 nan 8.150 nan 0.000 0.477 313 F N -0.381 119.563 119.950 -0.009 0.000 2.421 313 F HA 0.407 4.977 4.527 0.071 0.000 0.337 313 F C 1.207 176.899 175.800 -0.180 0.000 1.105 313 F CA -0.916 57.014 58.000 -0.117 0.000 1.049 313 F CB 1.065 39.881 39.000 -0.307 0.000 1.139 313 F HN 0.009 nan 8.300 nan 0.000 0.479 314 E N 1.956 122.166 120.200 0.018 0.000 2.112 314 E HA 0.009 4.408 4.350 0.082 0.000 0.190 314 E C -0.304 175.969 176.600 -0.545 0.000 0.979 314 E CA 1.093 57.364 56.400 -0.216 0.000 0.814 314 E CB 0.126 29.778 29.700 -0.080 0.000 0.762 314 E HN 0.364 nan 8.360 nan 0.000 0.460 315 F N -0.597 119.368 119.950 0.025 0.000 2.576 315 F HA 0.338 4.912 4.527 0.078 0.000 0.313 315 F C -0.414 175.215 175.800 -0.285 0.000 1.078 315 F CA -0.878 57.102 58.000 -0.034 0.000 0.921 315 F CB 1.497 40.506 39.000 0.015 0.000 1.232 315 F HN -0.186 nan 8.300 nan 0.000 0.459 316 H N -0.026 119.199 119.070 0.257 0.000 2.589 316 H HA 0.333 4.939 4.556 0.084 0.000 0.335 316 H C -1.280 174.103 175.328 0.091 0.000 1.019 316 H CA -0.853 55.255 56.048 0.101 0.000 1.213 316 H CB 1.536 31.332 29.762 0.056 0.000 1.472 316 H HN 0.377 nan 8.280 nan 0.000 0.508 317 D N 4.195 124.656 120.400 0.102 0.000 2.590 317 D HA 0.174 4.863 4.640 0.082 0.000 0.280 317 D C -0.854 175.472 176.300 0.044 0.000 1.197 317 D CA -0.334 53.705 54.000 0.064 0.000 0.967 317 D CB -0.018 40.791 40.800 0.014 0.000 0.987 317 D HN 0.479 nan 8.370 nan 0.000 0.508 318 L N 2.650 123.925 121.223 0.086 0.000 2.599 318 L HA 0.367 4.756 4.340 0.082 0.000 0.241 318 L C 0.116 177.104 176.870 0.197 0.000 1.207 318 L CA -0.376 54.512 54.840 0.081 0.000 0.987 318 L CB 0.859 42.928 42.059 0.017 0.000 1.318 318 L HN 0.163 nan 8.230 nan 0.000 0.458 319 D N -1.917 118.571 120.400 0.146 0.000 2.469 319 D HA -0.062 4.627 4.640 0.082 0.000 0.213 319 D C 1.577 177.935 176.300 0.096 0.000 1.135 319 D CA 0.530 54.595 54.000 0.109 0.000 0.834 319 D CB 0.291 41.073 40.800 -0.030 0.000 1.009 319 D HN 0.279 nan 8.370 nan 0.000 0.507 320 S N 1.292 117.086 115.700 0.157 0.000 2.374 320 S HA -0.320 4.199 4.470 0.082 0.000 0.227 320 S C 1.966 176.633 174.600 0.112 0.000 1.037 320 S CA 1.462 59.737 58.200 0.125 0.000 1.024 320 S CB -1.263 61.992 63.200 0.091 0.000 0.861 320 S HN 0.585 nan 8.310 nan 0.000 0.456 321 H N 1.743 120.811 119.070 -0.003 0.000 2.521 321 H HA 0.184 4.789 4.556 0.081 0.000 0.286 321 H C 1.729 177.082 175.328 0.043 0.000 1.034 321 H CA 0.952 56.990 56.048 -0.017 0.000 1.278 321 H CB -0.696 29.085 29.762 0.031 0.000 1.386 321 H HN 0.467 nan 8.280 nan 0.000 0.567 322 L N -0.009 120.993 121.223 -0.367 0.000 2.509 322 L HA 0.055 4.444 4.340 0.082 0.000 0.222 322 L C 1.669 178.501 176.870 -0.063 0.000 1.123 322 L CA 0.106 54.795 54.840 -0.251 0.000 0.856 322 L CB -0.101 41.819 42.059 -0.231 0.000 0.985 322 L HN 0.129 nan 8.230 nan 0.000 0.456 323 M N -0.409 119.192 119.600 0.001 0.000 2.465 323 M HA 0.246 4.775 4.480 0.082 0.000 0.249 323 M C 0.709 177.084 176.300 0.124 0.000 1.130 323 M CA 0.618 55.987 55.300 0.116 0.000 1.067 323 M CB -0.196 32.552 32.600 0.247 0.000 1.394 323 M HN 0.079 nan 8.290 nan 0.000 0.483 324 L N 1.104 122.321 121.223 -0.009 0.000 2.331 324 L HA 0.431 4.820 4.340 0.082 0.000 0.268 324 L C 0.306 177.178 176.870 0.004 0.000 1.015 324 L CA -0.901 53.894 54.840 -0.076 0.000 0.807 324 L CB 1.165 43.116 42.059 -0.181 0.000 1.293 324 L HN 0.102 nan 8.230 nan 0.000 0.451 325 K N 0.463 120.883 120.400 0.033 0.000 2.358 325 K HA 0.591 4.960 4.320 0.082 0.000 0.260 325 K C -1.273 175.384 176.600 0.095 0.000 0.956 325 K CA -0.666 55.656 56.287 0.059 0.000 0.834 325 K CB 1.760 34.292 32.500 0.054 0.000 1.102 325 K HN 0.484 nan 8.250 nan 0.000 0.431 326 E N 3.082 123.337 120.200 0.092 0.000 2.260 326 E HA 0.013 4.412 4.350 0.082 0.000 0.266 326 E C -0.161 176.490 176.600 0.084 0.000 0.887 326 E CA -0.561 55.905 56.400 0.110 0.000 0.777 326 E CB 2.029 31.796 29.700 0.111 0.000 1.205 326 E HN 0.808 nan 8.360 nan 0.000 0.414 327 E N 1.567 121.807 120.200 0.066 0.000 2.153 327 E HA -0.082 4.317 4.350 0.082 0.000 0.194 327 E C 0.754 177.389 176.600 0.058 0.000 0.988 327 E CA 0.642 57.073 56.400 0.050 0.000 0.811 327 E CB 0.350 30.069 29.700 0.033 0.000 0.746 327 E HN 0.125 nan 8.360 nan 0.000 0.466 328 V N 1.430 121.381 119.914 0.062 0.000 2.407 328 V HA 0.275 4.444 4.120 0.082 0.000 0.291 328 V C -1.091 175.052 176.094 0.082 0.000 1.018 328 V CA -1.090 61.249 62.300 0.066 0.000 0.842 328 V CB 0.935 32.776 31.823 0.029 0.000 0.996 328 V HN 0.234 nan 8.190 nan 0.000 0.426 329 F N 7.335 127.263 119.950 -0.036 0.000 2.578 329 F HA 0.363 4.939 4.527 0.081 0.000 0.376 329 F C 1.144 176.892 175.800 -0.087 0.000 1.085 329 F CA 0.454 58.414 58.000 -0.067 0.000 1.260 329 F CB 0.596 39.534 39.000 -0.102 0.000 1.095 329 F HN 0.584 nan 8.300 nan 0.000 0.573 330 R N 4.004 124.055 120.500 -0.748 0.000 2.629 330 R HA 0.262 4.651 4.340 0.082 0.000 0.386 330 R C 0.467 176.330 176.300 -0.729 0.000 1.071 330 R CA -0.129 55.638 56.100 -0.555 0.000 1.104 330 R CB 0.589 30.703 30.300 -0.310 0.000 1.370 330 R HN 0.747 nan 8.270 nan 0.000 0.574 331 G N 0.765 108.640 108.800 -1.542 0.000 2.451 331 G HA2 0.192 4.201 3.960 0.082 0.000 0.303 331 G HA3 0.192 4.201 3.960 0.082 0.000 0.303 331 G C -0.176 174.535 174.900 -0.314 0.000 1.166 331 G CA -0.570 43.983 45.100 -0.912 0.000 0.884 331 G HN 0.077 nan 8.290 nan 0.000 0.514 332 K N 0.947 121.423 120.400 0.126 0.000 3.127 332 K HA 0.298 4.667 4.320 0.082 0.000 0.236 332 K C -0.936 175.941 176.600 0.462 0.000 1.271 332 K CA -0.153 56.303 56.287 0.282 0.000 1.224 332 K CB -0.112 32.584 32.500 0.326 0.000 1.482 332 K HN 0.477 nan 8.250 nan 0.000 0.435 333 F N -2.482 117.648 119.950 0.299 0.000 2.831 333 F HA 0.551 5.128 4.527 0.084 0.000 0.318 333 F C -1.269 174.623 175.800 0.154 0.000 1.174 333 F CA -1.590 56.506 58.000 0.160 0.000 0.918 333 F CB 0.875 39.900 39.000 0.041 0.000 1.364 333 F HN -0.242 nan 8.300 nan 0.000 0.475 334 I N 1.986 122.704 120.570 0.247 0.000 2.362 334 I HA 0.360 4.579 4.170 0.082 0.000 0.289 334 I C -0.979 175.224 176.117 0.143 0.000 0.994 334 I CA -0.737 60.572 61.300 0.015 0.000 1.158 334 I CB 1.748 39.753 38.000 0.008 0.000 1.315 334 I HN 0.567 nan 8.210 nan 0.000 0.451 335 Q N 5.131 124.889 119.800 -0.070 0.000 2.331 335 Q HA 0.256 4.645 4.340 0.082 0.000 0.257 335 Q C -1.146 174.827 176.000 -0.045 0.000 0.957 335 Q CA -0.205 55.642 55.803 0.074 0.000 0.923 335 Q CB 1.066 29.839 28.738 0.059 0.000 1.212 335 Q HN 0.513 nan 8.270 nan 0.000 0.443 336 D N 3.877 124.265 120.400 -0.019 0.000 2.404 336 D HA 0.509 5.198 4.640 0.082 0.000 0.267 336 D C 0.452 176.692 176.300 -0.100 0.000 1.194 336 D CA 0.621 54.581 54.000 -0.067 0.000 0.910 336 D CB 0.008 40.772 40.800 -0.059 0.000 1.090 336 D HN 0.717 nan 8.370 nan 0.000 0.511 337 G N 4.300 113.025 108.800 -0.125 0.000 2.550 337 G HA2 -0.271 3.738 3.960 0.082 0.000 0.277 337 G HA3 -0.271 3.738 3.960 0.082 0.000 0.277 337 G C -1.440 173.269 174.900 -0.317 0.000 1.190 337 G CA -0.001 44.957 45.100 -0.238 0.000 0.971 337 G HN 0.470 nan 8.290 nan 0.000 0.559 338 P HA 0.124 nan 4.420 nan 0.000 0.245 338 P C 0.641 177.878 177.300 -0.106 0.000 1.212 338 P CA 0.591 63.409 63.100 -0.471 0.000 0.774 338 P CB 0.159 31.421 31.700 -0.729 0.000 0.999 339 R N -0.138 120.301 120.500 -0.101 0.000 2.598 339 R HA 0.687 5.076 4.340 0.082 0.000 0.279 339 R C -0.020 176.276 176.300 -0.007 0.000 0.984 339 R CA -0.673 55.394 56.100 -0.054 0.000 0.999 339 R CB 1.206 31.465 30.300 -0.068 0.000 1.114 339 R HN -0.029 nan 8.270 nan 0.000 0.493 340 M N 1.493 121.073 119.600 -0.033 0.000 2.393 340 M HA 0.488 5.017 4.480 0.082 0.000 0.299 340 M C -0.585 175.694 176.300 -0.035 0.000 1.103 340 M CA -0.247 55.054 55.300 0.003 0.000 0.910 340 M CB 2.605 35.122 32.600 -0.138 0.000 1.659 340 M HN 0.358 nan 8.290 nan 0.000 0.445 341 R N 0.487 121.009 120.500 0.036 0.000 2.869 341 R HA 0.828 5.216 4.340 0.082 0.000 0.263 341 R C -1.559 174.764 176.300 0.039 0.000 1.066 341 R CA -1.108 54.993 56.100 0.003 0.000 0.960 341 R CB 2.438 32.743 30.300 0.008 0.000 1.221 341 R HN 0.506 nan 8.270 nan 0.000 0.474 342 V N 0.869 120.788 119.914 0.009 0.000 2.834 342 V HA 0.469 4.638 4.120 0.082 0.000 0.313 342 V C -0.403 175.745 176.094 0.091 0.000 1.060 342 V CA -0.255 62.069 62.300 0.040 0.000 0.989 342 V CB 1.717 33.524 31.823 -0.026 0.000 1.041 342 V HN 0.671 nan 8.190 nan 0.000 0.459 343 K N 0.000 120.473 120.400 0.122 0.000 2.780 343 K HA 0.000 4.369 4.320 0.082 0.000 0.191 343 K CA 0.000 56.351 56.287 0.106 0.000 0.838 343 K CB 0.000 32.552 32.500 0.086 0.000 1.064 343 K HN 0.000 nan 8.250 nan 0.000 0.543