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 3bki_1_D DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.714 174.700 0.023 0.000 1.109 5 T CA 0.000 62.127 62.100 0.045 0.000 1.349 5 T CB 0.000 68.887 68.868 0.032 0.000 0.612 6 V N 3.104 123.039 119.914 0.036 0.000 2.508 6 V HA 0.238 4.359 4.120 0.003 0.000 0.281 6 V C 0.467 176.562 176.094 0.002 0.000 1.041 6 V CA -0.349 61.904 62.300 -0.078 0.000 1.016 6 V CB 1.217 32.819 31.823 -0.369 0.000 0.984 6 V HN 0.737 nan 8.190 nan 0.000 0.478 7 V N 6.789 126.680 119.914 -0.038 0.000 2.389 7 V HA 0.206 4.328 4.120 0.003 0.000 0.264 7 V C 0.150 176.230 176.094 -0.023 0.000 1.049 7 V CA -0.268 62.027 62.300 -0.008 0.000 0.932 7 V CB 1.278 33.087 31.823 -0.023 0.000 1.011 7 V HN 0.604 nan 8.190 nan 0.000 0.475 8 V N 4.566 124.497 119.914 0.028 0.000 2.370 8 V HA 0.337 4.459 4.120 0.003 0.000 0.279 8 V C 0.515 176.591 176.094 -0.031 0.000 1.029 8 V CA -0.144 62.155 62.300 -0.001 0.000 0.870 8 V CB 1.726 33.584 31.823 0.058 0.000 0.984 8 V HN 0.901 nan 8.190 nan 0.000 0.451 9 T N 3.803 118.320 114.554 -0.063 0.000 2.907 9 T HA 0.621 4.973 4.350 0.003 0.000 0.284 9 T C -0.211 174.431 174.700 -0.095 0.000 1.004 9 T CA 0.080 62.133 62.100 -0.078 0.000 1.063 9 T CB 1.378 70.199 68.868 -0.077 0.000 0.992 9 T HN 0.933 nan 8.240 nan 0.000 0.483 10 T N 3.084 117.563 114.554 -0.126 0.000 2.671 10 T HA 0.659 5.010 4.350 0.003 0.000 0.300 10 T C -1.794 172.800 174.700 -0.176 0.000 1.238 10 T CA -0.662 61.353 62.100 -0.142 0.000 1.020 10 T CB 1.104 69.881 68.868 -0.152 0.000 1.503 10 T HN 0.679 nan 8.240 nan 0.000 0.497 11 I N 1.320 121.779 120.570 -0.185 0.000 2.769 11 I HA 0.542 4.713 4.170 0.003 0.000 0.298 11 I C -1.154 174.866 176.117 -0.161 0.000 1.128 11 I CA -1.331 59.841 61.300 -0.214 0.000 1.031 11 I CB 1.806 39.590 38.000 -0.359 0.000 1.235 11 I HN 0.586 nan 8.210 nan 0.000 0.423 12 L N 5.932 127.073 121.223 -0.136 0.000 2.404 12 L HA 0.301 4.643 4.340 0.003 0.000 0.277 12 L C -0.587 176.254 176.870 -0.048 0.000 1.184 12 L CA 0.235 55.025 54.840 -0.083 0.000 1.013 12 L CB -0.268 41.757 42.059 -0.057 0.000 1.318 12 L HN 0.466 nan 8.230 nan 0.000 0.435 13 E N 1.613 121.810 120.200 -0.006 0.000 2.241 13 E HA 0.344 4.696 4.350 0.003 0.000 0.263 13 E C -0.932 175.697 176.600 0.049 0.000 0.882 13 E CA -0.415 56.027 56.400 0.070 0.000 0.769 13 E CB 1.467 31.262 29.700 0.159 0.000 1.185 13 E HN 0.313 nan 8.360 nan 0.000 0.415 14 S N 5.501 121.151 115.700 -0.085 0.000 2.584 14 S HA 0.283 4.754 4.470 0.003 0.000 0.273 14 S C -1.861 172.192 174.600 -0.913 0.000 1.311 14 S CA -0.995 56.988 58.200 -0.362 0.000 1.034 14 S CB 1.096 64.175 63.200 -0.202 0.000 0.939 14 S HN 0.562 nan 8.310 nan 0.000 0.513 15 P HA 0.147 nan 4.420 nan 0.000 0.258 15 P C 0.059 176.866 177.300 -0.823 0.000 1.416 15 P CA 0.037 62.513 63.100 -1.040 0.000 0.927 15 P CB -0.055 30.978 31.700 -1.113 0.000 1.444 16 Y N 0.321 120.392 120.300 -0.381 0.000 2.089 16 Y HA -0.072 4.479 4.550 0.002 0.000 0.282 16 Y C 1.497 177.248 175.900 -0.249 0.000 1.139 16 Y CA 1.107 59.084 58.100 -0.206 0.000 1.123 16 Y CB -0.690 37.711 38.460 -0.099 0.000 0.980 16 Y HN -0.234 nan 8.280 nan 0.000 0.493 17 V N 1.045 120.916 119.914 -0.071 0.000 2.668 17 V HA 0.387 4.509 4.120 0.003 0.000 0.304 17 V C -0.582 175.458 176.094 -0.090 0.000 1.071 17 V CA -0.948 61.284 62.300 -0.113 0.000 0.894 17 V CB 1.851 33.596 31.823 -0.129 0.000 1.008 17 V HN 0.107 nan 8.190 nan 0.000 0.425 18 M N 4.571 124.138 119.600 -0.055 0.000 2.531 18 M HA 0.631 5.113 4.480 0.003 0.000 0.286 18 M C -1.050 175.292 176.300 0.069 0.000 1.232 18 M CA -0.791 54.502 55.300 -0.012 0.000 0.877 18 M CB 2.469 35.040 32.600 -0.048 0.000 1.726 18 M HN 0.351 nan 8.290 nan 0.000 0.463 19 M N 1.940 121.548 119.600 0.013 0.000 2.200 19 M HA 0.312 4.794 4.480 0.003 0.000 0.355 19 M C -0.144 176.163 176.300 0.012 0.000 1.283 19 M CA 0.166 55.420 55.300 -0.077 0.000 1.124 19 M CB -0.084 32.271 32.600 -0.408 0.000 1.625 19 M HN 0.527 nan 8.290 nan 0.000 0.463 20 K N 1.941 122.375 120.400 0.056 0.000 2.276 20 K HA 0.051 4.373 4.320 0.003 0.000 0.259 20 K C 1.043 177.743 176.600 0.167 0.000 1.001 20 K CA -0.117 56.235 56.287 0.109 0.000 0.927 20 K CB 0.936 33.492 32.500 0.092 0.000 0.969 20 K HN 0.492 nan 8.250 nan 0.000 0.490 21 K N 1.162 121.643 120.400 0.135 0.000 2.103 21 K HA -0.149 4.173 4.320 0.003 0.000 0.207 21 K C 1.062 177.724 176.600 0.102 0.000 1.048 21 K CA 1.487 57.854 56.287 0.134 0.000 0.930 21 K CB -0.074 32.477 32.500 0.085 0.000 0.716 21 K HN 0.566 nan 8.250 nan 0.000 0.444 22 N N 0.739 119.472 118.700 0.055 0.000 2.327 22 N HA -0.054 4.687 4.740 0.003 0.000 0.231 22 N C 0.785 176.258 175.510 -0.062 0.000 1.130 22 N CA 0.067 53.101 53.050 -0.026 0.000 0.845 22 N CB -0.535 37.944 38.487 -0.013 0.000 1.073 22 N HN 0.435 nan 8.380 nan 0.000 0.496 23 H N -0.451 118.594 119.070 -0.041 0.000 2.426 23 H HA 0.018 4.576 4.556 0.003 0.000 0.298 23 H C 1.023 176.305 175.328 -0.077 0.000 1.107 23 H CA 1.280 57.277 56.048 -0.085 0.000 1.298 23 H CB 0.041 29.736 29.762 -0.113 0.000 1.377 23 H HN 0.079 nan 8.280 nan 0.000 0.519 24 E N 0.365 120.225 120.200 -0.568 0.000 2.338 24 E HA -0.068 4.283 4.350 0.003 0.000 0.197 24 E C 1.412 177.917 176.600 -0.159 0.000 1.007 24 E CA 0.517 56.710 56.400 -0.346 0.000 0.849 24 E CB 0.014 29.493 29.700 -0.368 0.000 0.774 24 E HN 0.621 nan 8.360 nan 0.000 0.506 25 M N -0.085 119.438 119.600 -0.127 0.000 2.495 25 M HA 0.174 4.656 4.480 0.003 0.000 0.237 25 M C 0.738 177.005 176.300 -0.055 0.000 1.131 25 M CA 0.272 55.528 55.300 -0.074 0.000 1.032 25 M CB -0.171 32.395 32.600 -0.058 0.000 1.513 25 M HN -0.089 nan 8.290 nan 0.000 0.488 26 L N -0.078 121.110 121.223 -0.059 0.000 2.235 26 L HA 0.565 4.907 4.340 0.003 0.000 0.260 26 L C 0.067 176.902 176.870 -0.058 0.000 1.025 26 L CA -0.796 54.014 54.840 -0.050 0.000 0.836 26 L CB 1.844 43.874 42.059 -0.048 0.000 1.395 26 L HN 0.094 nan 8.230 nan 0.000 0.443 27 E N -0.885 119.280 120.200 -0.059 0.000 2.445 27 E HA 0.601 4.953 4.350 0.003 0.000 0.279 27 E C -0.179 176.387 176.600 -0.056 0.000 1.018 27 E CA -0.461 55.904 56.400 -0.060 0.000 0.816 27 E CB 1.785 31.464 29.700 -0.034 0.000 1.356 27 E HN 0.736 nan 8.360 nan 0.000 0.462 28 G N 1.852 110.631 108.800 -0.035 0.000 2.566 28 G HA2 -0.382 3.580 3.960 0.003 0.000 0.280 28 G HA3 -0.382 3.580 3.960 0.003 0.000 0.280 28 G C 0.458 175.374 174.900 0.025 0.000 1.225 28 G CA 0.556 45.658 45.100 0.004 0.000 0.966 28 G HN 0.609 nan 8.290 nan 0.000 0.560 29 N N 1.538 120.268 118.700 0.051 0.000 2.272 29 N HA -0.047 4.694 4.740 0.003 0.000 0.185 29 N C 1.954 177.524 175.510 0.100 0.000 1.014 29 N CA 1.663 54.797 53.050 0.141 0.000 0.870 29 N CB -0.267 38.232 38.487 0.021 0.000 0.975 29 N HN 0.630 nan 8.380 nan 0.000 0.433 30 E N 0.693 120.892 120.200 -0.001 0.000 2.333 30 E HA -0.100 4.252 4.350 0.003 0.000 0.198 30 E C 1.614 178.165 176.600 -0.082 0.000 1.007 30 E CA 0.374 56.764 56.400 -0.016 0.000 0.845 30 E CB -0.176 29.511 29.700 -0.021 0.000 0.766 30 E HN 0.459 nan 8.360 nan 0.000 0.507 31 R N -0.226 120.120 120.500 -0.256 0.000 2.189 31 R HA -0.042 4.300 4.340 0.003 0.000 0.223 31 R C 0.217 176.236 176.300 -0.470 0.000 1.092 31 R CA 0.693 56.532 56.100 -0.435 0.000 0.989 31 R CB 0.030 29.847 30.300 -0.806 0.000 0.876 31 R HN 0.141 nan 8.270 nan 0.000 0.457 32 Y N 0.386 120.705 120.300 0.032 0.000 2.487 32 Y HA 0.311 4.863 4.550 0.002 0.000 0.337 32 Y C 0.133 176.042 175.900 0.016 0.000 1.076 32 Y CA -1.481 56.623 58.100 0.006 0.000 1.115 32 Y CB 1.275 39.731 38.460 -0.007 0.000 1.235 32 Y HN 0.003 nan 8.280 nan 0.000 0.468 33 E N 0.035 120.320 120.200 0.143 0.000 2.433 33 E HA 0.846 5.198 4.350 0.003 0.000 0.278 33 E C -0.687 175.745 176.600 -0.281 0.000 0.976 33 E CA -1.220 55.212 56.400 0.053 0.000 0.793 33 E CB 2.620 32.437 29.700 0.195 0.000 1.311 33 E HN 0.910 nan 8.360 nan 0.000 0.460 34 G N -0.075 108.281 108.800 -0.740 0.000 2.361 34 G HA2 -0.133 3.829 3.960 0.003 0.000 0.331 34 G HA3 -0.133 3.829 3.960 0.003 0.000 0.331 34 G C -0.661 173.511 174.900 -1.212 0.000 1.324 34 G CA -0.310 43.850 45.100 -1.565 0.000 0.984 34 G HN 0.608 nan 8.290 nan 0.000 0.586 35 Y N -0.139 119.383 120.300 -1.297 0.000 2.181 35 Y HA -0.055 4.496 4.550 0.003 0.000 0.288 35 Y C 2.865 178.699 175.900 -0.109 0.000 1.146 35 Y CA 2.895 60.742 58.100 -0.421 0.000 1.164 35 Y CB -0.370 38.084 38.460 -0.009 0.000 0.982 35 Y HN 0.536 nan 8.280 nan 0.000 0.515 36 C N -1.044 118.360 119.300 0.174 0.000 2.481 36 C HA -0.001 4.461 4.460 0.003 0.000 0.275 36 C C 2.728 177.685 174.990 -0.054 0.000 1.419 36 C CA 0.659 59.731 59.018 0.090 0.000 1.773 36 C CB -1.103 26.716 27.740 0.132 0.000 1.862 36 C HN 0.477 nan 8.230 nan 0.000 0.530 37 V N 1.184 121.055 119.914 -0.072 0.000 2.323 37 V HA -0.163 3.958 4.120 0.003 0.000 0.244 37 V C 2.108 178.209 176.094 0.011 0.000 1.041 37 V CA 2.119 64.415 62.300 -0.007 0.000 1.025 37 V CB -0.606 31.232 31.823 0.024 0.000 0.656 37 V HN 0.431 nan 8.190 nan 0.000 0.451 38 D N 0.025 120.425 120.400 -0.000 0.000 2.117 38 D HA -0.148 4.494 4.640 0.003 0.000 0.197 38 D C 1.959 178.209 176.300 -0.084 0.000 0.987 38 D CA 1.109 55.123 54.000 0.023 0.000 0.829 38 D CB -0.333 40.535 40.800 0.113 0.000 0.961 38 D HN 0.322 nan 8.370 nan 0.000 0.460 39 L N 0.952 122.058 121.223 -0.196 0.000 2.046 39 L HA -0.083 4.259 4.340 0.003 0.000 0.208 39 L C 2.123 178.875 176.870 -0.196 0.000 1.077 39 L CA 1.729 56.423 54.840 -0.243 0.000 0.747 39 L CB -0.794 41.050 42.059 -0.358 0.000 0.896 39 L HN -0.021 nan 8.230 nan 0.000 0.432 40 A N -0.380 122.328 122.820 -0.186 0.000 1.883 40 A HA -0.174 4.147 4.320 0.003 0.000 0.217 40 A C 2.479 179.839 177.584 -0.373 0.000 1.186 40 A CA 2.110 53.979 52.037 -0.280 0.000 0.624 40 A CB -1.301 17.554 19.000 -0.242 0.000 0.822 40 A HN 0.587 nan 8.150 nan 0.000 0.444 41 A N -0.550 122.178 122.820 -0.153 0.000 1.908 41 A HA -0.188 4.134 4.320 0.003 0.000 0.218 41 A C 1.978 179.489 177.584 -0.122 0.000 1.181 41 A CA 1.770 53.777 52.037 -0.050 0.000 0.627 41 A CB -0.476 18.574 19.000 0.083 0.000 0.818 41 A HN 0.520 nan 8.150 nan 0.000 0.445 42 E N -0.174 119.971 120.200 -0.092 0.000 2.077 42 E HA -0.145 4.206 4.350 0.003 0.000 0.193 42 E C 2.085 178.670 176.600 -0.024 0.000 0.989 42 E CA 0.984 57.367 56.400 -0.029 0.000 0.800 42 E CB -0.345 29.364 29.700 0.015 0.000 0.746 42 E HN 0.571 nan 8.360 nan 0.000 0.452 43 I N 1.145 121.644 120.570 -0.118 0.000 2.179 43 I HA -0.222 3.950 4.170 0.003 0.000 0.242 43 I C 2.504 178.398 176.117 -0.370 0.000 1.088 43 I CA 1.046 62.270 61.300 -0.127 0.000 1.357 43 I CB -1.364 36.578 38.000 -0.097 0.000 1.051 43 I HN -0.046 nan 8.210 nan 0.000 0.409 44 A N 0.846 123.274 122.820 -0.653 0.000 1.908 44 A HA -0.277 4.044 4.320 0.003 0.000 0.218 44 A C 2.474 179.632 177.584 -0.710 0.000 1.181 44 A CA 2.131 53.425 52.037 -1.238 0.000 0.627 44 A CB -0.647 17.862 19.000 -0.819 0.000 0.818 44 A HN 0.405 nan 8.150 nan 0.000 0.445 45 K N -1.140 119.028 120.400 -0.386 0.000 2.009 45 K HA -0.235 4.087 4.320 0.003 0.000 0.210 45 K C 1.797 178.200 176.600 -0.327 0.000 1.049 45 K CA 1.950 58.048 56.287 -0.315 0.000 0.929 45 K CB -0.314 31.998 32.500 -0.314 0.000 0.714 45 K HN 0.676 nan 8.250 nan 0.000 0.440 46 H N -1.509 117.456 119.070 -0.174 0.000 2.546 46 H HA 0.019 4.576 4.556 0.003 0.000 0.277 46 H C 1.429 176.700 175.328 -0.095 0.000 1.004 46 H CA 0.991 56.974 56.048 -0.109 0.000 1.231 46 H CB 0.229 29.945 29.762 -0.078 0.000 1.382 46 H HN 0.219 nan 8.280 nan 0.000 0.580 47 C N -0.704 118.552 119.300 -0.074 0.000 3.070 47 C HA 0.376 4.837 4.460 0.003 0.000 0.280 47 C C 1.567 176.572 174.990 0.025 0.000 1.264 47 C CA 0.453 59.480 59.018 0.016 0.000 1.690 47 C CB -0.322 27.504 27.740 0.144 0.000 2.049 47 C HN 0.805 nan 8.230 nan 0.000 0.636 48 G N 2.020 110.750 108.800 -0.117 0.000 2.272 48 G HA2 -0.226 3.735 3.960 0.003 0.000 0.280 48 G HA3 -0.226 3.735 3.960 0.003 0.000 0.280 48 G C -0.335 174.600 174.900 0.058 0.000 1.067 48 G CA 0.616 45.689 45.100 -0.045 0.000 0.902 48 G HN 0.744 nan 8.290 nan 0.000 0.500 49 F N -1.894 118.081 119.950 0.041 0.000 2.620 49 F HA 0.891 5.419 4.527 0.002 0.000 0.320 49 F C -0.157 175.724 175.800 0.135 0.000 1.069 49 F CA -2.465 55.575 58.000 0.066 0.000 0.953 49 F CB 1.239 40.270 39.000 0.052 0.000 1.322 49 F HN 0.007 nan 8.300 nan 0.000 0.479 50 K N 1.330 122.000 120.400 0.451 0.000 2.110 50 K HA 0.522 4.844 4.320 0.003 0.000 0.263 50 K C -1.653 175.236 176.600 0.481 0.000 0.975 50 K CA -0.773 55.715 56.287 0.334 0.000 0.895 50 K CB 1.819 34.404 32.500 0.141 0.000 1.060 50 K HN 0.815 nan 8.250 nan 0.000 0.448 51 Y N -1.194 119.233 120.300 0.212 0.000 2.625 51 Y HA 0.469 5.020 4.550 0.003 0.000 0.338 51 Y C -1.496 174.464 175.900 0.100 0.000 1.123 51 Y CA -1.603 56.602 58.100 0.175 0.000 1.046 51 Y CB 1.045 39.678 38.460 0.289 0.000 1.299 51 Y HN 0.464 nan 8.280 nan 0.000 0.464 52 K N 2.802 123.263 120.400 0.101 0.000 2.463 52 K HA 0.636 4.957 4.320 0.003 0.000 0.255 52 K C -1.789 174.890 176.600 0.131 0.000 0.942 52 K CA -0.634 55.670 56.287 0.027 0.000 0.814 52 K CB 1.780 34.291 32.500 0.019 0.000 1.122 52 K HN 0.829 nan 8.250 nan 0.000 0.425 53 L N 3.403 124.713 121.223 0.145 0.000 2.367 53 L HA 0.263 4.604 4.340 0.003 0.000 0.275 53 L C 0.172 177.052 176.870 0.016 0.000 1.129 53 L CA -0.032 54.861 54.840 0.088 0.000 0.839 53 L CB 1.016 43.104 42.059 0.048 0.000 1.133 53 L HN 0.918 nan 8.230 nan 0.000 0.453 54 T N 0.632 115.153 114.554 -0.055 0.000 2.893 54 T HA 0.580 4.931 4.350 0.003 0.000 0.293 54 T C -0.449 174.174 174.700 -0.128 0.000 1.027 54 T CA -0.887 61.182 62.100 -0.050 0.000 0.988 54 T CB 1.878 70.737 68.868 -0.014 0.000 1.043 54 T HN 0.138 nan 8.240 nan 0.000 0.461 55 I N 2.913 123.414 120.570 -0.114 0.000 2.365 55 I HA 0.245 4.416 4.170 0.003 0.000 0.291 55 I C 1.005 177.072 176.117 -0.084 0.000 1.004 55 I CA -1.177 60.043 61.300 -0.133 0.000 1.311 55 I CB 1.249 39.190 38.000 -0.100 0.000 1.401 55 I HN 0.696 nan 8.210 nan 0.000 0.491 56 V N 7.799 127.653 119.914 -0.101 0.000 2.539 56 V HA 0.022 4.144 4.120 0.003 0.000 0.300 56 V C 1.654 177.718 176.094 -0.051 0.000 1.019 56 V CA 0.924 63.178 62.300 -0.076 0.000 1.160 56 V CB 0.749 32.512 31.823 -0.101 0.000 0.901 56 V HN 1.045 nan 8.190 nan 0.000 0.481 57 G N 5.397 114.183 108.800 -0.025 0.000 2.513 57 G HA2 -0.302 3.659 3.960 0.003 0.000 0.219 57 G HA3 -0.302 3.659 3.960 0.003 0.000 0.219 57 G C 0.847 175.740 174.900 -0.011 0.000 1.160 57 G CA 1.077 46.171 45.100 -0.010 0.000 0.767 57 G HN 1.045 nan 8.290 nan 0.000 0.571 58 D N -0.604 119.791 120.400 -0.008 0.000 2.328 58 D HA 0.260 4.901 4.640 0.003 0.000 0.221 58 D C 1.658 177.942 176.300 -0.027 0.000 1.072 58 D CA 0.436 54.432 54.000 -0.006 0.000 0.850 58 D CB -0.680 40.129 40.800 0.014 0.000 0.922 58 D HN 0.557 nan 8.370 nan 0.000 0.516 59 G N 0.326 109.092 108.800 -0.057 0.000 2.203 59 G HA2 -0.299 3.663 3.960 0.003 0.000 0.263 59 G HA3 -0.299 3.663 3.960 0.003 0.000 0.263 59 G C 0.089 174.901 174.900 -0.146 0.000 1.012 59 G CA 0.397 45.438 45.100 -0.099 0.000 0.749 59 G HN 0.378 nan 8.290 nan 0.000 0.512 60 K N -1.429 118.897 120.400 -0.124 0.000 2.221 60 K HA 0.544 4.866 4.320 0.003 0.000 0.243 60 K C 0.689 177.191 176.600 -0.163 0.000 0.968 60 K CA -0.985 55.237 56.287 -0.108 0.000 0.846 60 K CB 1.108 33.621 32.500 0.023 0.000 1.141 60 K HN 0.073 nan 8.250 nan 0.000 0.434 61 Y N 0.370 120.693 120.300 0.039 0.000 2.176 61 Y HA 0.048 4.600 4.550 0.003 0.000 0.291 61 Y C 1.201 177.147 175.900 0.078 0.000 1.122 61 Y CA 1.255 59.376 58.100 0.035 0.000 1.128 61 Y CB 0.482 38.963 38.460 0.035 0.000 1.005 61 Y HN 0.818 nan 8.280 nan 0.000 0.509 62 G N -0.516 108.460 108.800 0.294 0.000 2.414 62 G HA2 0.444 4.405 3.960 0.003 0.000 0.213 62 G HA3 0.444 4.405 3.960 0.003 0.000 0.213 62 G C -1.698 173.479 174.900 0.460 0.000 1.444 62 G CA -0.489 44.815 45.100 0.339 0.000 1.076 62 G HN 0.416 nan 8.290 nan 0.000 0.638 63 A N 2.802 125.857 122.820 0.392 0.000 2.498 63 A HA 0.942 5.264 4.320 0.003 0.000 0.298 63 A C -0.219 177.242 177.584 -0.205 0.000 1.075 63 A CA -0.868 51.264 52.037 0.159 0.000 0.714 63 A CB 1.927 20.971 19.000 0.073 0.000 1.299 63 A HN 0.833 nan 8.150 nan 0.000 0.407 64 R N 1.367 121.426 120.500 -0.735 0.000 2.255 64 R HA 0.247 4.589 4.340 0.003 0.000 0.326 64 R C -1.123 174.916 176.300 -0.434 0.000 0.986 64 R CA -0.338 55.181 56.100 -0.967 0.000 0.847 64 R CB 0.779 30.129 30.300 -1.583 0.000 1.111 64 R HN 0.925 nan 8.270 nan 0.000 0.452 65 D N 2.907 123.143 120.400 -0.274 0.000 2.450 65 D HA 0.029 4.671 4.640 0.003 0.000 0.247 65 D C 1.143 177.348 176.300 -0.159 0.000 1.162 65 D CA 0.324 54.231 54.000 -0.155 0.000 0.879 65 D CB 1.236 41.980 40.800 -0.093 0.000 1.163 65 D HN 0.577 nan 8.370 nan 0.000 0.472 66 A N 4.140 126.886 122.820 -0.123 0.000 1.902 66 A HA -0.197 4.125 4.320 0.003 0.000 0.217 66 A C 1.748 179.287 177.584 -0.075 0.000 1.181 66 A CA 1.472 53.447 52.037 -0.102 0.000 0.623 66 A CB -0.298 18.657 19.000 -0.076 0.000 0.818 66 A HN 0.749 nan 8.150 nan 0.000 0.443 67 D N -0.461 119.903 120.400 -0.061 0.000 2.091 67 D HA -0.082 4.560 4.640 0.003 0.000 0.199 67 D C 1.777 178.052 176.300 -0.043 0.000 0.980 67 D CA 2.018 55.992 54.000 -0.044 0.000 0.831 67 D CB -0.726 40.053 40.800 -0.035 0.000 0.987 67 D HN 0.432 nan 8.370 nan 0.000 0.460 68 T N 0.204 114.729 114.554 -0.049 0.000 3.067 68 T HA 0.032 4.383 4.350 0.003 0.000 0.257 68 T C 0.796 175.468 174.700 -0.046 0.000 1.105 68 T CA -0.024 62.051 62.100 -0.041 0.000 1.104 68 T CB 0.383 69.228 68.868 -0.038 0.000 0.925 68 T HN 0.168 nan 8.240 nan 0.000 0.498 69 K N 0.326 120.677 120.400 -0.082 0.000 3.209 69 K HA -0.147 4.174 4.320 0.003 0.000 0.289 69 K C -0.357 176.186 176.600 -0.095 0.000 1.191 69 K CA 0.346 56.563 56.287 -0.117 0.000 0.851 69 K CB -1.906 30.560 32.500 -0.057 0.000 1.242 69 K HN 0.455 nan 8.250 nan 0.000 0.480 70 I N 0.607 121.141 120.570 -0.060 0.000 2.396 70 I HA 0.145 4.317 4.170 0.003 0.000 0.292 70 I C 0.532 176.689 176.117 0.066 0.000 0.999 70 I CA -0.531 60.812 61.300 0.072 0.000 1.310 70 I CB 0.544 38.564 38.000 0.033 0.000 1.404 70 I HN 0.036 nan 8.210 nan 0.000 0.496 71 W N 6.604 128.068 121.300 0.273 0.000 2.287 71 W HA 0.145 4.806 4.660 0.002 0.000 0.313 71 W C 0.539 177.180 176.519 0.202 0.000 1.267 71 W CA -0.227 57.224 57.345 0.177 0.000 1.201 71 W CB 0.632 30.124 29.460 0.053 0.000 1.196 71 W HN 0.526 nan 8.180 nan 0.000 0.536 72 N N 2.019 120.947 118.700 0.381 0.000 2.643 72 N HA 0.746 5.487 4.740 0.003 0.000 0.305 72 N C 0.756 176.406 175.510 0.234 0.000 1.283 72 N CA 0.171 53.374 53.050 0.254 0.000 0.946 72 N CB -0.227 38.349 38.487 0.148 0.000 1.149 72 N HN 0.658 nan 8.380 nan 0.000 0.600 73 G N -0.439 108.443 108.800 0.138 0.000 2.578 73 G HA2 -0.343 3.619 3.960 0.003 0.000 0.275 73 G HA3 -0.343 3.619 3.960 0.003 0.000 0.275 73 G C 0.742 175.667 174.900 0.042 0.000 1.271 73 G CA 0.773 45.918 45.100 0.076 0.000 0.941 73 G HN 0.671 nan 8.290 nan 0.000 0.564 74 M N -0.658 118.942 119.600 0.001 0.000 2.175 74 M HA -0.070 4.411 4.480 0.003 0.000 0.264 74 M C 2.799 179.048 176.300 -0.085 0.000 1.063 74 M CA 1.881 57.155 55.300 -0.044 0.000 1.119 74 M CB -0.405 32.165 32.600 -0.050 0.000 1.377 74 M HN 0.367 nan 8.290 nan 0.000 0.415 75 V N 0.003 119.870 119.914 -0.079 0.000 2.295 75 V HA -0.195 3.927 4.120 0.003 0.000 0.246 75 V C 2.555 178.481 176.094 -0.280 0.000 1.049 75 V CA 2.173 64.317 62.300 -0.259 0.000 1.024 75 V CB -1.673 29.924 31.823 -0.376 0.000 0.648 75 V HN 0.623 nan 8.190 nan 0.000 0.447 76 G N -0.475 108.298 108.800 -0.045 0.000 2.440 76 G HA2 -0.251 3.710 3.960 0.003 0.000 0.218 76 G HA3 -0.251 3.710 3.960 0.003 0.000 0.218 76 G C 1.452 176.313 174.900 -0.065 0.000 1.154 76 G CA 0.913 46.016 45.100 0.005 0.000 0.767 76 G HN 0.578 nan 8.290 nan 0.000 0.552 77 E N 0.020 120.208 120.200 -0.020 0.000 2.110 77 E HA -0.062 4.290 4.350 0.003 0.000 0.193 77 E C 2.579 179.117 176.600 -0.104 0.000 0.988 77 E CA 0.586 56.974 56.400 -0.021 0.000 0.804 77 E CB -0.153 29.532 29.700 -0.026 0.000 0.745 77 E HN 0.447 nan 8.360 nan 0.000 0.458 78 L N 0.566 121.674 121.223 -0.192 0.000 2.044 78 L HA -0.112 4.230 4.340 0.003 0.000 0.205 78 L C 2.733 179.434 176.870 -0.283 0.000 1.075 78 L CA 0.806 55.511 54.840 -0.227 0.000 0.747 78 L CB -0.694 41.200 42.059 -0.275 0.000 0.903 78 L HN 0.109 nan 8.230 nan 0.000 0.435 79 V N -3.695 115.947 119.914 -0.454 0.000 2.759 79 V HA -0.215 3.907 4.120 0.003 0.000 0.256 79 V C 1.515 177.322 176.094 -0.479 0.000 1.080 79 V CA 1.222 63.198 62.300 -0.541 0.000 1.101 79 V CB -1.010 30.371 31.823 -0.737 0.000 0.698 79 V HN 0.340 nan 8.190 nan 0.000 0.477 80 Y N 1.824 122.103 120.300 -0.034 0.000 2.571 80 Y HA 0.652 5.203 4.550 0.003 0.000 0.275 80 Y C 1.906 177.793 175.900 -0.023 0.000 1.179 80 Y CA -0.926 57.167 58.100 -0.012 0.000 1.242 80 Y CB -0.193 38.274 38.460 0.011 0.000 1.126 80 Y HN 0.394 nan 8.280 nan 0.000 0.524 81 G N 0.580 109.391 108.800 0.018 0.000 2.176 81 G HA2 -0.354 3.608 3.960 0.003 0.000 0.252 81 G HA3 -0.354 3.608 3.960 0.003 0.000 0.252 81 G C 1.164 176.067 174.900 0.006 0.000 1.024 81 G CA 0.624 45.724 45.100 0.001 0.000 0.755 81 G HN 0.473 nan 8.290 nan 0.000 0.507 82 K N -0.460 119.947 120.400 0.011 0.000 2.356 82 K HA 0.523 4.845 4.320 0.003 0.000 0.195 82 K C 1.126 177.714 176.600 -0.020 0.000 1.037 82 K CA 1.003 57.295 56.287 0.008 0.000 1.014 82 K CB 0.478 32.996 32.500 0.030 0.000 0.815 82 K HN 0.778 nan 8.250 nan 0.000 0.507 83 A N 0.391 123.183 122.820 -0.047 0.000 2.587 83 A HA 0.322 4.644 4.320 0.003 0.000 0.293 83 A C -0.921 176.607 177.584 -0.092 0.000 1.087 83 A CA -0.745 51.253 52.037 -0.064 0.000 0.692 83 A CB 1.242 20.201 19.000 -0.068 0.000 1.291 83 A HN -0.041 nan 8.150 nan 0.000 0.407 84 D N -0.173 120.163 120.400 -0.106 0.000 2.366 84 D HA 0.237 4.878 4.640 0.003 0.000 0.205 84 D C 0.075 176.277 176.300 -0.162 0.000 1.022 84 D CA 1.089 55.006 54.000 -0.138 0.000 0.868 84 D CB 0.940 41.644 40.800 -0.161 0.000 0.953 84 D HN 0.496 nan 8.370 nan 0.000 0.514 85 I N -0.462 120.019 120.570 -0.148 0.000 2.800 85 I HA 0.422 4.594 4.170 0.003 0.000 0.294 85 I C -2.172 173.874 176.117 -0.118 0.000 1.538 85 I CA -0.779 60.432 61.300 -0.147 0.000 1.010 85 I CB 2.044 39.949 38.000 -0.160 0.000 1.381 85 I HN -0.204 nan 8.210 nan 0.000 0.462 86 A N 7.804 130.555 122.820 -0.116 0.000 2.291 86 A HA 0.762 5.084 4.320 0.003 0.000 0.311 86 A C -1.015 176.540 177.584 -0.049 0.000 1.224 86 A CA -0.413 51.572 52.037 -0.086 0.000 0.821 86 A CB 0.629 19.571 19.000 -0.097 0.000 1.172 86 A HN 0.566 nan 8.150 nan 0.000 0.494 87 I N 2.865 123.403 120.570 -0.053 0.000 2.460 87 I HA 0.563 4.735 4.170 0.003 0.000 0.277 87 I C 0.331 176.422 176.117 -0.042 0.000 1.057 87 I CA 0.151 61.414 61.300 -0.061 0.000 1.179 87 I CB 0.946 38.881 38.000 -0.109 0.000 1.329 87 I HN 0.772 nan 8.210 nan 0.000 0.478 88 A N 7.732 130.570 122.820 0.030 0.000 2.557 88 A HA 0.767 5.089 4.320 0.003 0.000 0.292 88 A C -2.769 174.826 177.584 0.019 0.000 1.139 88 A CA -0.969 51.072 52.037 0.007 0.000 0.665 88 A CB 1.421 20.410 19.000 -0.018 0.000 1.285 88 A HN 0.302 nan 8.150 nan 0.000 0.433 89 P HA 0.313 nan 4.420 nan 0.000 0.225 89 P C -0.987 175.774 177.300 -0.900 0.000 1.813 89 P CA 0.128 62.451 63.100 -1.295 0.000 1.013 89 P CB -0.269 30.174 31.700 -2.095 0.000 1.961 90 L N 3.197 124.266 121.223 -0.257 0.000 2.265 90 L HA 0.345 4.687 4.340 0.003 0.000 0.289 90 L C 0.517 177.456 176.870 0.115 0.000 1.033 90 L CA -0.186 54.671 54.840 0.029 0.000 0.814 90 L CB 1.096 43.307 42.059 0.253 0.000 1.203 90 L HN 0.093 nan 8.230 nan 0.000 0.423 91 T N 2.951 117.528 114.554 0.038 0.000 2.901 91 T HA 0.379 4.731 4.350 0.003 0.000 0.301 91 T C 0.425 174.970 174.700 -0.257 0.000 1.012 91 T CA -0.416 61.673 62.100 -0.018 0.000 1.135 91 T CB 0.177 69.009 68.868 -0.059 0.000 0.936 91 T HN 0.471 nan 8.240 nan 0.000 0.539 92 I N 4.329 124.569 120.570 -0.550 0.000 2.363 92 I HA 0.282 4.454 4.170 0.003 0.000 0.292 92 I C 1.027 176.822 176.117 -0.536 0.000 1.075 92 I CA -0.248 60.389 61.300 -1.105 0.000 1.333 92 I CB 0.096 37.563 38.000 -0.888 0.000 1.415 92 I HN 0.914 nan 8.210 nan 0.000 0.502 93 T N 2.546 116.878 114.554 -0.370 0.000 2.906 93 T HA 0.332 4.684 4.350 0.003 0.000 0.295 93 T C 0.536 175.229 174.700 -0.011 0.000 1.075 93 T CA -0.889 61.140 62.100 -0.118 0.000 1.005 93 T CB 2.028 70.887 68.868 -0.015 0.000 1.136 93 T HN 0.368 nan 8.240 nan 0.000 0.498 94 L N 2.862 124.089 121.223 0.007 0.000 1.990 94 L HA -0.080 4.261 4.340 0.003 0.000 0.213 94 L C 2.701 179.637 176.870 0.109 0.000 1.072 94 L CA 2.768 57.635 54.840 0.045 0.000 0.755 94 L CB -1.003 41.073 42.059 0.028 0.000 0.889 94 L HN 0.804 nan 8.230 nan 0.000 0.432 95 V N -2.215 117.786 119.914 0.146 0.000 2.332 95 V HA -0.260 3.861 4.120 0.003 0.000 0.248 95 V C 2.588 178.900 176.094 0.362 0.000 1.055 95 V CA 2.031 64.481 62.300 0.250 0.000 1.038 95 V CB -1.063 30.915 31.823 0.258 0.000 0.651 95 V HN 0.507 nan 8.190 nan 0.000 0.450 96 R N 0.427 121.111 120.500 0.307 0.000 2.075 96 R HA -0.110 4.232 4.340 0.003 0.000 0.232 96 R C 2.464 178.830 176.300 0.109 0.000 1.126 96 R CA 1.721 57.910 56.100 0.149 0.000 0.963 96 R CB -0.380 30.098 30.300 0.297 0.000 0.858 96 R HN 0.673 nan 8.270 nan 0.000 0.435 97 E N 1.124 121.478 120.200 0.256 0.000 2.338 97 E HA -0.205 4.147 4.350 0.003 0.000 0.197 97 E C 1.684 178.335 176.600 0.084 0.000 1.007 97 E CA 0.932 57.464 56.400 0.220 0.000 0.849 97 E CB 0.103 29.940 29.700 0.228 0.000 0.774 97 E HN 0.302 nan 8.360 nan 0.000 0.506 98 E N -0.365 119.885 120.200 0.082 0.000 2.274 98 E HA -0.126 4.225 4.350 0.003 0.000 0.194 98 E C 1.573 178.180 176.600 0.012 0.000 0.996 98 E CA 1.382 57.819 56.400 0.062 0.000 0.840 98 E CB 0.301 30.065 29.700 0.106 0.000 0.772 98 E HN 0.337 nan 8.360 nan 0.000 0.491 99 V N -1.189 118.687 119.914 -0.064 0.000 3.635 99 V HA 0.290 4.412 4.120 0.003 0.000 0.266 99 V C 0.807 176.745 176.094 -0.260 0.000 1.316 99 V CA -0.184 62.013 62.300 -0.171 0.000 1.060 99 V CB -0.266 31.392 31.823 -0.274 0.000 0.820 99 V HN 0.233 nan 8.190 nan 0.000 0.447 100 I N -2.713 117.693 120.570 -0.273 0.000 3.074 100 I HA 0.737 4.908 4.170 0.003 0.000 0.310 100 I C -1.562 174.405 176.117 -0.249 0.000 1.153 100 I CA -0.820 60.287 61.300 -0.321 0.000 0.993 100 I CB 2.286 39.992 38.000 -0.491 0.000 1.237 100 I HN -0.181 nan 8.210 nan 0.000 0.443 101 D N 2.001 122.251 120.400 -0.250 0.000 2.181 101 D HA 0.557 5.199 4.640 0.003 0.000 0.248 101 D C -1.319 174.848 176.300 -0.222 0.000 1.020 101 D CA 0.225 54.149 54.000 -0.128 0.000 0.891 101 D CB 2.082 42.839 40.800 -0.072 0.000 1.187 101 D HN 0.313 nan 8.370 nan 0.000 0.443 102 F N 0.351 120.286 119.950 -0.025 0.000 2.532 102 F HA 0.216 4.745 4.527 0.003 0.000 0.321 102 F C 1.065 176.875 175.800 0.015 0.000 1.089 102 F CA -0.773 57.226 58.000 -0.001 0.000 0.926 102 F CB 1.607 40.606 39.000 -0.001 0.000 1.168 102 F HN 0.156 nan 8.300 nan 0.000 0.459 103 S N 2.274 118.129 115.700 0.258 0.000 2.617 103 S HA 0.357 4.829 4.470 0.003 0.000 0.259 103 S C -0.005 174.700 174.600 0.173 0.000 1.301 103 S CA -1.003 57.302 58.200 0.176 0.000 0.984 103 S CB 0.529 63.834 63.200 0.175 0.000 0.954 103 S HN 0.402 nan 8.310 nan 0.000 0.572 104 K N 1.823 122.292 120.400 0.115 0.000 2.336 104 K HA 0.259 4.580 4.320 0.003 0.000 0.262 104 K C -2.311 174.347 176.600 0.095 0.000 0.992 104 K CA -1.741 54.590 56.287 0.073 0.000 0.927 104 K CB -0.432 32.099 32.500 0.052 0.000 0.956 104 K HN 0.545 nan 8.250 nan 0.000 0.495 105 P HA -0.035 nan 4.420 nan 0.000 0.265 105 P C 0.152 177.493 177.300 0.069 0.000 1.193 105 P CA 0.169 63.255 63.100 -0.024 0.000 0.765 105 P CB 0.127 31.743 31.700 -0.141 0.000 0.823 106 F N 1.193 121.199 119.950 0.093 0.000 2.746 106 F HA 0.497 5.026 4.527 0.003 0.000 0.297 106 F C 0.561 176.436 175.800 0.126 0.000 1.113 106 F CA -0.363 57.717 58.000 0.133 0.000 1.367 106 F CB 0.226 39.348 39.000 0.204 0.000 1.111 106 F HN 0.117 nan 8.300 nan 0.000 0.590 107 M N 0.575 119.974 119.600 -0.336 0.000 2.365 107 M HA 0.473 4.954 4.480 0.003 0.000 0.287 107 M C -1.506 174.528 176.300 -0.443 0.000 1.154 107 M CA -0.329 54.791 55.300 -0.301 0.000 0.941 107 M CB 2.126 34.548 32.600 -0.295 0.000 1.704 107 M HN -0.079 nan 8.290 nan 0.000 0.479 108 S N 4.307 119.801 115.700 -0.342 0.000 2.608 108 S HA 0.949 5.421 4.470 0.003 0.000 0.291 108 S C -0.937 173.429 174.600 -0.389 0.000 1.146 108 S CA -0.787 57.206 58.200 -0.345 0.000 1.043 108 S CB 1.516 64.585 63.200 -0.218 0.000 1.037 108 S HN 0.654 nan 8.310 nan 0.000 0.520 109 L N -1.290 119.700 121.223 -0.389 0.000 3.041 109 L HA 1.046 5.387 4.340 0.003 0.000 0.278 109 L C -0.504 176.193 176.870 -0.288 0.000 1.051 109 L CA -0.970 53.663 54.840 -0.344 0.000 0.957 109 L CB 1.158 42.937 42.059 -0.467 0.000 1.538 109 L HN 0.818 nan 8.230 nan 0.000 0.393 110 G N -0.289 108.363 108.800 -0.247 0.000 2.523 110 G HA2 0.544 4.505 3.960 0.003 0.000 0.291 110 G HA3 0.544 4.505 3.960 0.003 0.000 0.291 110 G C -1.542 173.206 174.900 -0.252 0.000 1.450 110 G CA -0.940 44.004 45.100 -0.259 0.000 0.790 110 G HN 0.733 nan 8.290 nan 0.000 0.496 111 I N 1.502 121.866 120.570 -0.344 0.000 2.710 111 I HA 0.336 4.507 4.170 0.003 0.000 0.286 111 I C 0.945 176.928 176.117 -0.224 0.000 1.181 111 I CA 0.754 61.860 61.300 -0.323 0.000 1.430 111 I CB 0.968 38.649 38.000 -0.531 0.000 1.367 111 I HN 0.665 nan 8.210 nan 0.000 0.577 112 S N 5.789 121.402 115.700 -0.145 0.000 2.671 112 S HA 0.704 5.176 4.470 0.003 0.000 0.277 112 S C -0.809 173.753 174.600 -0.063 0.000 1.165 112 S CA -1.014 57.135 58.200 -0.086 0.000 0.822 112 S CB 1.467 64.634 63.200 -0.054 0.000 1.150 112 S HN 0.369 nan 8.310 nan 0.000 0.479 113 I N 1.494 122.044 120.570 -0.033 0.000 2.354 113 I HA 0.437 4.609 4.170 0.003 0.000 0.292 113 I C -0.320 175.802 176.117 0.009 0.000 0.989 113 I CA -0.501 60.784 61.300 -0.025 0.000 1.188 113 I CB 1.702 39.682 38.000 -0.034 0.000 1.342 113 I HN 0.668 nan 8.210 nan 0.000 0.457 114 M N 8.534 128.158 119.600 0.039 0.000 2.205 114 M HA 0.647 5.129 4.480 0.003 0.000 0.344 114 M C -1.170 175.176 176.300 0.077 0.000 1.085 114 M CA -0.503 54.847 55.300 0.084 0.000 1.001 114 M CB 1.333 34.031 32.600 0.164 0.000 1.626 114 M HN 0.617 nan 8.290 nan 0.000 0.442 115 I N 0.893 121.501 120.570 0.062 0.000 2.892 115 I HA 0.593 4.765 4.170 0.003 0.000 0.306 115 I C -1.056 175.100 176.117 0.064 0.000 1.078 115 I CA -1.140 60.193 61.300 0.055 0.000 1.032 115 I CB 1.940 39.957 38.000 0.029 0.000 1.229 115 I HN 0.711 nan 8.210 nan 0.000 0.435 116 K N 3.080 123.521 120.400 0.067 0.000 2.298 116 K HA 0.269 4.591 4.320 0.003 0.000 0.280 116 K C -0.404 176.222 176.600 0.042 0.000 1.032 116 K CA -0.430 55.893 56.287 0.059 0.000 0.958 116 K CB 0.783 33.320 32.500 0.062 0.000 0.978 116 K HN 0.586 nan 8.250 nan 0.000 0.472 117 K N 1.954 122.376 120.400 0.036 0.000 2.489 117 K HA -0.022 4.300 4.320 0.003 0.000 0.278 117 K C 0.778 177.394 176.600 0.026 0.000 1.000 117 K CA 1.189 57.493 56.287 0.029 0.000 1.012 117 K CB 0.463 32.979 32.500 0.026 0.000 0.903 117 K HN 0.975 nan 8.250 nan 0.000 0.485 118 G N 1.956 110.769 108.800 0.022 0.000 2.339 118 G HA2 -0.233 3.729 3.960 0.003 0.000 0.209 118 G HA3 -0.233 3.729 3.960 0.003 0.000 0.209 118 G C 0.128 175.038 174.900 0.018 0.000 1.015 118 G CA -0.276 44.835 45.100 0.019 0.000 0.635 118 G HN 0.575 nan 8.290 nan 0.000 0.499 119 T N 4.747 119.313 114.554 0.021 0.000 2.871 119 T HA 0.418 4.769 4.350 0.003 0.000 0.296 119 T C -1.661 173.043 174.700 0.008 0.000 0.998 119 T CA 0.613 62.723 62.100 0.018 0.000 1.162 119 T CB 1.418 70.299 68.868 0.022 0.000 0.947 119 T HN 0.331 nan 8.240 nan 0.000 0.536 120 P HA 0.290 nan 4.420 nan 0.000 0.230 120 P C -0.869 176.424 177.300 -0.012 0.000 1.791 120 P CA -0.069 63.030 63.100 -0.002 0.000 1.020 120 P CB -0.215 31.484 31.700 -0.001 0.000 1.977 121 I N 1.309 121.871 120.570 -0.015 0.000 2.569 121 I HA 0.241 4.412 4.170 0.003 0.000 0.290 121 I C 0.809 176.914 176.117 -0.021 0.000 1.088 121 I CA -0.585 60.697 61.300 -0.029 0.000 1.047 121 I CB 2.520 40.492 38.000 -0.047 0.000 1.237 121 I HN 0.086 nan 8.210 nan 0.000 0.421 122 E N 2.763 122.950 120.200 -0.022 0.000 2.606 122 E HA 0.139 4.491 4.350 0.003 0.000 0.224 122 E C -0.042 176.552 176.600 -0.010 0.000 0.930 122 E CA 0.017 56.411 56.400 -0.011 0.000 1.125 122 E CB 1.194 30.891 29.700 -0.006 0.000 1.123 122 E HN 0.707 nan 8.360 nan 0.000 0.522 123 S N -1.283 114.405 115.700 -0.020 0.000 2.636 123 S HA 0.587 5.059 4.470 0.003 0.000 0.268 123 S C 0.678 175.266 174.600 -0.019 0.000 1.159 123 S CA -0.353 57.844 58.200 -0.005 0.000 0.815 123 S CB 1.120 64.326 63.200 0.009 0.000 1.130 123 S HN -0.034 nan 8.310 nan 0.000 0.471 124 A N 0.812 123.654 122.820 0.037 0.000 1.877 124 A HA -0.063 4.259 4.320 0.003 0.000 0.216 124 A C 1.959 179.560 177.584 0.028 0.000 1.186 124 A CA 2.046 54.125 52.037 0.070 0.000 0.620 124 A CB -1.353 17.840 19.000 0.323 0.000 0.822 124 A HN 0.986 nan 8.150 nan 0.000 0.443 125 E N -0.300 119.924 120.200 0.041 0.000 2.085 125 E HA -0.264 4.088 4.350 0.003 0.000 0.194 125 E C 1.355 177.935 176.600 -0.034 0.000 0.994 125 E CA 1.434 57.836 56.400 0.004 0.000 0.801 125 E CB -0.158 29.538 29.700 -0.005 0.000 0.743 125 E HN 0.530 nan 8.360 nan 0.000 0.453 126 D N 0.467 120.840 120.400 -0.046 0.000 2.104 126 D HA -0.183 4.458 4.640 0.003 0.000 0.194 126 D C 2.072 178.305 176.300 -0.112 0.000 0.994 126 D CA 0.969 54.931 54.000 -0.063 0.000 0.830 126 D CB -0.254 40.512 40.800 -0.056 0.000 0.959 126 D HN 0.263 nan 8.370 nan 0.000 0.452 127 L N 0.819 121.924 121.223 -0.197 0.000 2.046 127 L HA -0.171 4.170 4.340 0.003 0.000 0.208 127 L C 2.565 179.245 176.870 -0.316 0.000 1.077 127 L CA 1.400 56.003 54.840 -0.395 0.000 0.747 127 L CB -0.564 41.011 42.059 -0.806 0.000 0.896 127 L HN 0.095 nan 8.230 nan 0.000 0.432 128 S N 0.637 116.230 115.700 -0.179 0.000 2.419 128 S HA -0.213 4.259 4.470 0.003 0.000 0.233 128 S C 1.681 176.280 174.600 -0.003 0.000 1.016 128 S CA 1.201 59.390 58.200 -0.018 0.000 0.974 128 S CB -0.422 62.812 63.200 0.057 0.000 0.786 128 S HN 0.585 nan 8.310 nan 0.000 0.492 129 K N 0.815 121.196 120.400 -0.031 0.000 2.458 129 K HA 0.179 4.501 4.320 0.003 0.000 0.194 129 K C 0.400 176.982 176.600 -0.029 0.000 1.024 129 K CA -0.260 56.016 56.287 -0.019 0.000 1.108 129 K CB -0.148 32.342 32.500 -0.018 0.000 0.846 129 K HN 0.639 nan 8.250 nan 0.000 0.518 130 Q N -0.577 119.194 119.800 -0.049 0.000 2.687 130 Q HA 0.344 4.686 4.340 0.003 0.000 0.305 130 Q C 0.134 176.070 176.000 -0.107 0.000 1.006 130 Q CA -0.772 54.998 55.803 -0.056 0.000 0.763 130 Q CB 1.307 30.018 28.738 -0.044 0.000 1.506 130 Q HN 0.032 nan 8.270 nan 0.000 0.459 131 T N -4.997 109.500 114.554 -0.096 0.000 3.080 131 T HA 0.273 4.624 4.350 0.003 0.000 0.280 131 T C 0.693 175.362 174.700 -0.052 0.000 0.926 131 T CA 0.212 62.224 62.100 -0.146 0.000 0.883 131 T CB -0.038 68.785 68.868 -0.075 0.000 1.194 131 T HN 0.519 nan 8.240 nan 0.000 0.541 132 E N 1.031 121.218 120.200 -0.021 0.000 2.051 132 E HA 0.016 4.367 4.350 0.003 0.000 0.192 132 E C 0.184 176.801 176.600 0.027 0.000 0.991 132 E CA 0.795 57.199 56.400 0.007 0.000 0.799 132 E CB 0.053 29.756 29.700 0.006 0.000 0.748 132 E HN 0.461 nan 8.360 nan 0.000 0.449 133 I N 1.618 122.204 120.570 0.026 0.000 2.301 133 I HA 0.196 4.368 4.170 0.003 0.000 0.292 133 I C 0.333 176.511 176.117 0.101 0.000 1.046 133 I CA -0.296 61.040 61.300 0.060 0.000 1.282 133 I CB 0.238 38.261 38.000 0.039 0.000 1.409 133 I HN -0.073 nan 8.210 nan 0.000 0.484 134 A N 8.012 130.914 122.820 0.136 0.000 2.332 134 A HA 0.636 4.958 4.320 0.003 0.000 0.258 134 A C -0.741 176.908 177.584 0.108 0.000 1.087 134 A CA -0.016 52.120 52.037 0.165 0.000 0.802 134 A CB 0.458 19.611 19.000 0.256 0.000 1.042 134 A HN 0.710 nan 8.150 nan 0.000 0.489 135 Y N -2.164 118.143 120.300 0.012 0.000 2.558 135 Y HA 0.715 5.266 4.550 0.002 0.000 0.333 135 Y C -0.056 175.768 175.900 -0.127 0.000 1.125 135 Y CA -0.473 57.440 58.100 -0.313 0.000 1.039 135 Y CB 0.673 39.000 38.460 -0.222 0.000 1.331 135 Y HN 1.118 nan 8.280 nan 0.000 0.456 136 G N 0.228 109.002 108.800 -0.043 0.000 2.782 136 G HA2 0.670 4.632 3.960 0.003 0.000 0.304 136 G HA3 0.670 4.632 3.960 0.003 0.000 0.304 136 G C -1.259 173.811 174.900 0.284 0.000 1.315 136 G CA -0.417 44.713 45.100 0.049 0.000 0.791 136 G HN 1.220 nan 8.290 nan 0.000 0.519 137 T N -2.608 112.200 114.554 0.423 0.000 2.804 137 T HA 0.641 4.992 4.350 0.003 0.000 0.290 137 T C -0.558 174.547 174.700 0.676 0.000 1.099 137 T CA -0.630 61.761 62.100 0.485 0.000 1.011 137 T CB 1.472 70.588 68.868 0.412 0.000 1.291 137 T HN 1.008 nan 8.240 nan 0.000 0.523 138 L N 1.683 123.224 121.223 0.530 0.000 2.514 138 L HA 0.245 4.587 4.340 0.003 0.000 0.280 138 L C 1.303 178.373 176.870 0.333 0.000 1.223 138 L CA 0.516 55.611 54.840 0.425 0.000 0.864 138 L CB 0.127 42.367 42.059 0.301 0.000 1.118 138 L HN 0.875 nan 8.230 nan 0.000 0.494 139 D N 0.684 121.237 120.400 0.255 0.000 2.378 139 D HA -0.022 4.620 4.640 0.003 0.000 0.222 139 D C -0.146 176.141 176.300 -0.022 0.000 0.980 139 D CA 1.017 55.069 54.000 0.088 0.000 0.907 139 D CB 0.195 41.065 40.800 0.117 0.000 0.899 139 D HN 0.624 nan 8.370 nan 0.000 0.527 140 S N -2.369 113.358 115.700 0.045 0.000 2.579 140 S HA 0.789 5.261 4.470 0.003 0.000 0.272 140 S C 0.028 174.661 174.600 0.055 0.000 1.141 140 S CA -0.286 57.926 58.200 0.021 0.000 0.843 140 S CB 2.154 65.369 63.200 0.026 0.000 1.122 140 S HN 0.338 nan 8.310 nan 0.000 0.468 141 G N 0.704 109.525 108.800 0.036 0.000 2.371 141 G HA2 0.185 4.146 3.960 0.003 0.000 0.663 141 G HA3 0.185 4.146 3.960 0.003 0.000 0.663 141 G C 0.359 175.281 174.900 0.036 0.000 1.311 141 G CA 0.110 45.238 45.100 0.047 0.000 0.985 141 G HN 1.825 nan 8.290 nan 0.000 0.566 142 S N -1.448 114.268 115.700 0.027 0.000 2.453 142 S HA 0.002 4.473 4.470 0.003 0.000 0.231 142 S C 2.083 176.711 174.600 0.047 0.000 1.005 142 S CA 2.223 60.434 58.200 0.018 0.000 0.949 142 S CB -0.130 63.063 63.200 -0.010 0.000 0.774 142 S HN 0.936 nan 8.310 nan 0.000 0.510 143 T N 2.270 116.863 114.554 0.064 0.000 2.812 143 T HA 0.019 4.371 4.350 0.003 0.000 0.264 143 T C 1.728 176.617 174.700 0.315 0.000 1.042 143 T CA 1.381 63.558 62.100 0.129 0.000 1.140 143 T CB -0.231 68.700 68.868 0.104 0.000 0.870 143 T HN 0.514 nan 8.240 nan 0.000 0.445 144 K N 0.852 121.397 120.400 0.242 0.000 2.026 144 K HA -0.139 4.183 4.320 0.003 0.000 0.208 144 K C 2.348 178.973 176.600 0.042 0.000 1.048 144 K CA 1.198 57.630 56.287 0.242 0.000 0.929 144 K CB -0.000 32.562 32.500 0.103 0.000 0.713 144 K HN 0.086 nan 8.250 nan 0.000 0.439 145 E N 0.192 120.378 120.200 -0.023 0.000 2.118 145 E HA -0.205 4.147 4.350 0.003 0.000 0.195 145 E C 1.750 178.273 176.600 -0.128 0.000 0.992 145 E CA 0.985 57.309 56.400 -0.127 0.000 0.804 145 E CB -0.286 29.371 29.700 -0.072 0.000 0.741 145 E HN 0.355 nan 8.360 nan 0.000 0.458 146 F N 0.298 120.138 119.950 -0.183 0.000 2.120 146 F HA -0.246 4.282 4.527 0.002 0.000 0.300 146 F C 1.981 177.565 175.800 -0.360 0.000 1.095 146 F CA 1.486 59.309 58.000 -0.294 0.000 1.249 146 F CB -0.409 38.349 39.000 -0.404 0.000 0.995 146 F HN -0.061 nan 8.300 nan 0.000 0.480 147 F N 0.084 119.973 119.950 -0.101 0.000 2.293 147 F HA 0.021 4.549 4.527 0.003 0.000 0.297 147 F C 2.657 178.159 175.800 -0.498 0.000 1.089 147 F CA 1.293 59.215 58.000 -0.129 0.000 1.377 147 F CB -0.667 38.516 39.000 0.305 0.000 1.051 147 F HN -0.175 nan 8.300 nan 0.000 0.511 148 R N 0.297 120.293 120.500 -0.840 0.000 2.081 148 R HA -0.145 4.197 4.340 0.003 0.000 0.235 148 R C 1.986 177.908 176.300 -0.629 0.000 1.131 148 R CA 1.420 56.672 56.100 -1.414 0.000 0.960 148 R CB -0.049 29.557 30.300 -1.157 0.000 0.856 148 R HN -0.010 nan 8.270 nan 0.000 0.436 149 R N 0.052 120.294 120.500 -0.429 0.000 2.276 149 R HA 0.155 4.496 4.340 0.003 0.000 0.196 149 R C 0.417 176.562 176.300 -0.258 0.000 0.961 149 R CA 0.162 56.093 56.100 -0.281 0.000 1.024 149 R CB 0.122 30.282 30.300 -0.233 0.000 0.940 149 R HN 0.011 nan 8.270 nan 0.000 0.480 150 S N 0.463 115.963 115.700 -0.333 0.000 2.549 150 S HA 0.037 4.509 4.470 0.003 0.000 0.286 150 S C 0.577 175.123 174.600 -0.091 0.000 1.314 150 S CA 0.017 58.050 58.200 -0.279 0.000 1.062 150 S CB 0.504 63.485 63.200 -0.364 0.000 0.865 150 S HN 0.216 nan 8.310 nan 0.000 0.498 151 K N 3.336 123.690 120.400 -0.077 0.000 2.358 151 K HA 0.255 4.577 4.320 0.003 0.000 0.200 151 K C -0.162 176.418 176.600 -0.033 0.000 1.030 151 K CA -0.262 56.005 56.287 -0.033 0.000 1.097 151 K CB 0.271 32.747 32.500 -0.039 0.000 0.862 151 K HN 0.496 nan 8.250 nan 0.000 0.534 152 I N 1.742 122.283 120.570 -0.048 0.000 2.556 152 I HA -0.009 4.163 4.170 0.003 0.000 0.284 152 I C 1.697 177.739 176.117 -0.125 0.000 1.114 152 I CA 0.228 61.443 61.300 -0.141 0.000 1.418 152 I CB 0.753 38.561 38.000 -0.320 0.000 1.394 152 I HN 0.129 nan 8.210 nan 0.000 0.552 153 A N 6.920 129.666 122.820 -0.123 0.000 1.873 153 A HA -0.147 4.175 4.320 0.003 0.000 0.218 153 A C 2.211 179.775 177.584 -0.034 0.000 1.193 153 A CA 1.947 53.951 52.037 -0.055 0.000 0.629 153 A CB -0.700 18.269 19.000 -0.052 0.000 0.826 153 A HN 0.602 nan 8.150 nan 0.000 0.447 154 V N -0.780 119.043 119.914 -0.150 0.000 2.287 154 V HA -0.266 3.856 4.120 0.003 0.000 0.248 154 V C 2.389 178.602 176.094 0.198 0.000 1.053 154 V CA 2.207 64.470 62.300 -0.061 0.000 1.027 154 V CB -1.082 30.619 31.823 -0.203 0.000 0.646 154 V HN 0.552 nan 8.190 nan 0.000 0.447 155 F N 0.630 120.700 119.950 0.200 0.000 2.186 155 F HA -0.074 4.454 4.527 0.001 0.000 0.299 155 F C 2.235 178.270 175.800 0.391 0.000 1.090 155 F CA 1.278 59.484 58.000 0.342 0.000 1.307 155 F CB -1.130 37.931 39.000 0.101 0.000 1.019 155 F HN 0.300 nan 8.300 nan 0.000 0.489 156 D N 0.113 120.747 120.400 0.390 0.000 2.183 156 D HA -0.149 4.493 4.640 0.003 0.000 0.203 156 D C 2.221 178.733 176.300 0.352 0.000 0.969 156 D CA 1.013 55.229 54.000 0.359 0.000 0.842 156 D CB -0.026 40.898 40.800 0.207 0.000 0.957 156 D HN 0.133 nan 8.370 nan 0.000 0.484 157 K N -0.464 120.104 120.400 0.280 0.000 2.057 157 K HA -0.127 4.194 4.320 0.003 0.000 0.207 157 K C 2.111 178.903 176.600 0.319 0.000 1.049 157 K CA 1.106 57.535 56.287 0.236 0.000 0.931 157 K CB -0.046 32.556 32.500 0.170 0.000 0.714 157 K HN 0.203 nan 8.250 nan 0.000 0.440 158 M N -0.458 119.399 119.600 0.428 0.000 2.117 158 M HA -0.205 4.277 4.480 0.003 0.000 0.262 158 M C 2.069 178.637 176.300 0.447 0.000 1.065 158 M CA 1.522 57.136 55.300 0.522 0.000 1.114 158 M CB -0.433 32.487 32.600 0.533 0.000 1.361 158 M HN 0.420 nan 8.290 nan 0.000 0.408 159 W N 1.112 122.608 121.300 0.327 0.000 2.358 159 W HA -0.180 4.481 4.660 0.003 0.000 0.303 159 W C 1.689 178.310 176.519 0.170 0.000 1.208 159 W CA 1.722 59.218 57.345 0.251 0.000 1.274 159 W CB -0.284 29.351 29.460 0.292 0.000 1.138 159 W HN 0.156 nan 8.180 nan 0.000 0.515 160 T N 0.355 114.892 114.554 -0.029 0.000 2.788 160 T HA -0.300 4.052 4.350 0.003 0.000 0.268 160 T C 1.309 175.897 174.700 -0.188 0.000 1.044 160 T CA 1.973 63.981 62.100 -0.153 0.000 1.139 160 T CB -0.835 68.055 68.868 0.037 0.000 0.867 160 T HN 0.367 nan 8.240 nan 0.000 0.454 161 Y N 1.742 121.949 120.300 -0.156 0.000 2.109 161 Y HA -0.068 4.485 4.550 0.005 0.000 0.285 161 Y C 2.285 177.978 175.900 -0.346 0.000 1.131 161 Y CA 1.279 59.257 58.100 -0.204 0.000 1.121 161 Y CB -0.530 37.841 38.460 -0.149 0.000 0.987 161 Y HN 0.082 nan 8.280 nan 0.000 0.495 162 M N 0.810 119.952 119.600 -0.764 0.000 2.108 162 M HA -0.236 4.245 4.480 0.003 0.000 0.261 162 M C 2.338 178.202 176.300 -0.726 0.000 1.066 162 M CA 2.424 57.173 55.300 -0.917 0.000 1.107 162 M CB -0.544 31.787 32.600 -0.449 0.000 1.356 162 M HN 0.392 nan 8.290 nan 0.000 0.406 163 R N -0.361 119.694 120.500 -0.742 0.000 2.120 163 R HA -0.051 4.290 4.340 0.003 0.000 0.234 163 R C 1.354 177.453 176.300 -0.335 0.000 1.123 163 R CA 1.857 57.606 56.100 -0.584 0.000 0.975 163 R CB -0.480 29.212 30.300 -1.013 0.000 0.866 163 R HN 0.141 nan 8.270 nan 0.000 0.446 164 S N 0.010 115.471 115.700 -0.398 0.000 2.539 164 S HA 0.356 4.828 4.470 0.003 0.000 0.221 164 S C 0.373 174.784 174.600 -0.315 0.000 0.987 164 S CA -0.118 57.917 58.200 -0.275 0.000 0.929 164 S CB 0.956 64.032 63.200 -0.207 0.000 0.832 164 S HN 0.532 nan 8.310 nan 0.000 0.492 165 A N 2.266 124.768 122.820 -0.529 0.000 2.511 165 A HA 0.367 4.689 4.320 0.003 0.000 0.242 165 A C 0.209 177.619 177.584 -0.290 0.000 1.069 165 A CA 0.378 52.098 52.037 -0.527 0.000 0.763 165 A CB 0.227 18.652 19.000 -0.959 0.000 1.001 165 A HN 0.170 nan 8.150 nan 0.000 0.498 166 E N 1.823 121.916 120.200 -0.179 0.000 2.256 166 E HA 0.473 4.825 4.350 0.003 0.000 0.268 166 E C -2.396 174.160 176.600 -0.072 0.000 0.877 166 E CA -1.400 54.935 56.400 -0.109 0.000 0.757 166 E CB 1.146 30.800 29.700 -0.076 0.000 1.183 166 E HN 0.597 nan 8.360 nan 0.000 0.418 167 P HA 0.083 nan 4.420 nan 0.000 0.271 167 P C -0.204 177.034 177.300 -0.103 0.000 1.233 167 P CA -0.336 62.723 63.100 -0.069 0.000 0.789 167 P CB 0.514 32.179 31.700 -0.058 0.000 0.951 168 S N 0.076 115.724 115.700 -0.086 0.000 2.573 168 S HA 0.010 4.481 4.470 0.003 0.000 0.297 168 S C 1.033 175.533 174.600 -0.167 0.000 1.280 168 S CA -0.210 57.927 58.200 -0.104 0.000 1.061 168 S CB -0.107 63.102 63.200 0.016 0.000 0.812 168 S HN 0.338 nan 8.310 nan 0.000 0.500 169 V N 3.541 123.240 119.914 -0.358 0.000 3.647 169 V HA 0.438 4.560 4.120 0.003 0.000 0.279 169 V C 0.135 176.066 176.094 -0.271 0.000 1.314 169 V CA -0.168 61.969 62.300 -0.272 0.000 1.125 169 V CB -1.212 30.386 31.823 -0.375 0.000 0.907 169 V HN 0.638 nan 8.190 nan 0.000 0.434 170 F N 1.371 121.370 119.950 0.081 0.000 2.379 170 F HA 0.710 5.240 4.527 0.004 0.000 0.332 170 F C 0.279 176.128 175.800 0.082 0.000 1.096 170 F CA -0.815 57.262 58.000 0.128 0.000 1.105 170 F CB 1.768 40.831 39.000 0.105 0.000 1.189 170 F HN 0.031 nan 8.300 nan 0.000 0.515 171 V N 0.248 120.344 119.914 0.304 0.000 2.960 171 V HA 0.604 4.726 4.120 0.003 0.000 0.315 171 V C 0.220 176.406 176.094 0.154 0.000 1.087 171 V CA -1.103 61.280 62.300 0.139 0.000 0.982 171 V CB 2.025 33.855 31.823 0.011 0.000 1.039 171 V HN 0.688 nan 8.190 nan 0.000 0.437 172 R N 1.024 121.579 120.500 0.090 0.000 2.161 172 R HA 0.231 4.572 4.340 0.003 0.000 0.213 172 R C 1.001 177.360 176.300 0.099 0.000 1.055 172 R CA 1.195 57.349 56.100 0.089 0.000 0.996 172 R CB -0.246 30.088 30.300 0.056 0.000 0.901 172 R HN 1.087 nan 8.270 nan 0.000 0.456 173 T N -5.664 108.943 114.554 0.089 0.000 2.864 173 T HA 0.276 4.628 4.350 0.003 0.000 0.299 173 T C 0.846 175.618 174.700 0.120 0.000 1.166 173 T CA -0.736 61.428 62.100 0.107 0.000 1.007 173 T CB 1.850 70.763 68.868 0.074 0.000 1.219 173 T HN -0.124 nan 8.240 nan 0.000 0.506 174 T N 1.258 115.921 114.554 0.181 0.000 2.708 174 T HA -0.021 4.330 4.350 0.003 0.000 0.266 174 T C 2.418 177.190 174.700 0.121 0.000 1.037 174 T CA 1.601 63.849 62.100 0.248 0.000 1.146 174 T CB -0.843 68.192 68.868 0.278 0.000 0.865 174 T HN 0.867 nan 8.240 nan 0.000 0.435 175 A N 1.481 124.356 122.820 0.092 0.000 1.978 175 A HA -0.161 4.161 4.320 0.003 0.000 0.220 175 A C 2.208 179.781 177.584 -0.019 0.000 1.170 175 A CA 2.035 54.102 52.037 0.051 0.000 0.636 175 A CB -0.563 18.468 19.000 0.051 0.000 0.810 175 A HN 0.484 nan 8.150 nan 0.000 0.448 176 E N 0.137 120.309 120.200 -0.048 0.000 2.106 176 E HA -0.013 4.339 4.350 0.003 0.000 0.192 176 E C 1.965 178.427 176.600 -0.231 0.000 0.984 176 E CA 1.510 57.848 56.400 -0.103 0.000 0.806 176 E CB -0.853 28.802 29.700 -0.074 0.000 0.750 176 E HN 0.371 nan 8.360 nan 0.000 0.458 177 G N 0.183 108.726 108.800 -0.430 0.000 2.421 177 G HA2 -0.221 3.741 3.960 0.003 0.000 0.216 177 G HA3 -0.221 3.741 3.960 0.003 0.000 0.216 177 G C 1.728 176.342 174.900 -0.475 0.000 1.171 177 G CA 1.077 45.586 45.100 -0.986 0.000 0.775 177 G HN 0.256 nan 8.290 nan 0.000 0.543 178 V N 1.500 121.291 119.914 -0.206 0.000 2.295 178 V HA -0.111 4.011 4.120 0.003 0.000 0.246 178 V C 3.317 179.412 176.094 0.001 0.000 1.049 178 V CA 2.023 64.333 62.300 0.016 0.000 1.024 178 V CB -0.793 31.080 31.823 0.083 0.000 0.648 178 V HN 0.470 nan 8.190 nan 0.000 0.447 179 A N -0.155 122.642 122.820 -0.038 0.000 1.969 179 A HA -0.231 4.090 4.320 0.003 0.000 0.218 179 A C 2.372 179.926 177.584 -0.049 0.000 1.169 179 A CA 1.907 53.925 52.037 -0.031 0.000 0.635 179 A CB -0.531 18.447 19.000 -0.038 0.000 0.810 179 A HN 0.499 nan 8.150 nan 0.000 0.445 180 R N -0.448 119.988 120.500 -0.106 0.000 2.075 180 R HA -0.075 4.267 4.340 0.003 0.000 0.232 180 R C 1.885 178.182 176.300 -0.005 0.000 1.126 180 R CA 1.615 57.615 56.100 -0.167 0.000 0.963 180 R CB -0.396 29.634 30.300 -0.450 0.000 0.858 180 R HN 0.279 nan 8.270 nan 0.000 0.435 181 V N 0.992 120.989 119.914 0.138 0.000 2.287 181 V HA -0.260 3.862 4.120 0.003 0.000 0.248 181 V C 2.343 178.505 176.094 0.114 0.000 1.053 181 V CA 2.100 64.533 62.300 0.222 0.000 1.027 181 V CB -0.488 31.462 31.823 0.212 0.000 0.646 181 V HN 0.384 nan 8.190 nan 0.000 0.447 182 R N -0.042 120.500 120.500 0.069 0.000 2.152 182 R HA -0.073 4.269 4.340 0.003 0.000 0.232 182 R C 1.630 177.947 176.300 0.029 0.000 1.117 182 R CA 0.814 56.940 56.100 0.044 0.000 0.981 182 R CB -0.069 30.250 30.300 0.031 0.000 0.870 182 R HN 0.350 nan 8.270 nan 0.000 0.451 183 K N -0.640 119.769 120.400 0.016 0.000 2.373 183 K HA 0.204 4.526 4.320 0.003 0.000 0.202 183 K C 0.552 177.154 176.600 0.003 0.000 1.025 183 K CA 0.199 56.487 56.287 0.002 0.000 1.115 183 K CB 1.361 33.850 32.500 -0.018 0.000 0.858 183 K HN -0.099 nan 8.250 nan 0.000 0.525 184 S N 0.808 116.524 115.700 0.027 0.000 2.572 184 S HA 0.103 4.575 4.470 0.003 0.000 0.228 184 S C -0.065 174.567 174.600 0.052 0.000 0.963 184 S CA -0.226 57.996 58.200 0.038 0.000 0.939 184 S CB 0.005 63.253 63.200 0.079 0.000 0.804 184 S HN 0.240 nan 8.310 nan 0.000 0.480 185 K N 0.823 121.248 120.400 0.042 0.000 3.148 185 K HA -0.220 4.102 4.320 0.003 0.000 0.267 185 K C 0.788 177.416 176.600 0.046 0.000 0.996 185 K CA 0.317 56.627 56.287 0.038 0.000 0.737 185 K CB -2.177 30.339 32.500 0.027 0.000 1.308 185 K HN 0.603 nan 8.250 nan 0.000 0.470 186 G N -0.149 108.687 108.800 0.059 0.000 2.159 186 G HA2 -0.318 3.643 3.960 0.003 0.000 0.256 186 G HA3 -0.318 3.643 3.960 0.003 0.000 0.256 186 G C 0.518 175.461 174.900 0.072 0.000 0.977 186 G CA 0.571 45.706 45.100 0.059 0.000 0.652 186 G HN 0.262 nan 8.290 nan 0.000 0.531 187 K N -0.967 119.491 120.400 0.097 0.000 2.373 187 K HA 0.334 4.656 4.320 0.003 0.000 0.202 187 K C -0.260 176.461 176.600 0.201 0.000 1.025 187 K CA -0.211 56.145 56.287 0.115 0.000 1.115 187 K CB 0.589 33.143 32.500 0.090 0.000 0.858 187 K HN 0.583 nan 8.250 nan 0.000 0.525 188 Y N -0.015 120.318 120.300 0.056 0.000 2.479 188 Y HA 0.497 5.048 4.550 0.002 0.000 0.338 188 Y C -1.735 174.229 175.900 0.107 0.000 1.055 188 Y CA -1.183 56.965 58.100 0.080 0.000 1.023 188 Y CB 1.674 40.165 38.460 0.051 0.000 1.287 188 Y HN -0.031 nan 8.280 nan 0.000 0.447 189 A N 4.804 127.365 122.820 -0.431 0.000 2.365 189 A HA 0.655 4.977 4.320 0.003 0.000 0.318 189 A C -2.465 174.896 177.584 -0.373 0.000 1.091 189 A CA -0.568 51.330 52.037 -0.233 0.000 0.763 189 A CB 0.926 19.855 19.000 -0.119 0.000 1.248 189 A HN 0.699 nan 8.150 nan 0.000 0.442 190 Y N 1.762 121.948 120.300 -0.189 0.000 2.377 190 Y HA 0.653 5.204 4.550 0.001 0.000 0.339 190 Y C -1.073 174.836 175.900 0.014 0.000 1.011 190 Y CA -1.293 56.774 58.100 -0.056 0.000 1.093 190 Y CB 1.451 40.007 38.460 0.160 0.000 1.201 190 Y HN 0.564 nan 8.280 nan 0.000 0.455 191 L N 7.816 128.825 121.223 -0.356 0.000 2.257 191 L HA 0.589 4.931 4.340 0.003 0.000 0.290 191 L C -0.599 175.889 176.870 -0.636 0.000 1.044 191 L CA -0.351 54.293 54.840 -0.327 0.000 0.810 191 L CB 0.696 42.710 42.059 -0.076 0.000 1.193 191 L HN 0.693 nan 8.230 nan 0.000 0.425 192 L N -0.338 120.640 121.223 -0.409 0.000 2.654 192 L HA 0.622 4.963 4.340 0.003 0.000 0.257 192 L C -0.851 175.942 176.870 -0.129 0.000 1.093 192 L CA -1.128 53.527 54.840 -0.309 0.000 0.903 192 L CB 1.712 43.613 42.059 -0.264 0.000 1.520 192 L HN 0.328 nan 8.230 nan 0.000 0.402 193 E N 0.724 120.889 120.200 -0.058 0.000 2.414 193 E HA 0.048 4.400 4.350 0.003 0.000 0.263 193 E C 0.880 177.484 176.600 0.006 0.000 1.000 193 E CA 0.522 56.895 56.400 -0.044 0.000 0.914 193 E CB 1.182 30.889 29.700 0.012 0.000 0.948 193 E HN 0.735 nan 8.360 nan 0.000 0.444 194 S N 1.732 117.409 115.700 -0.038 0.000 2.383 194 S HA -0.243 4.228 4.470 0.003 0.000 0.229 194 S C 1.962 176.616 174.600 0.090 0.000 1.030 194 S CA 1.739 59.939 58.200 0.001 0.000 1.002 194 S CB -0.734 62.432 63.200 -0.057 0.000 0.829 194 S HN 0.722 nan 8.310 nan 0.000 0.467 195 T N 0.229 114.852 114.554 0.114 0.000 2.708 195 T HA -0.115 4.237 4.350 0.003 0.000 0.266 195 T C 1.739 176.749 174.700 0.516 0.000 1.037 195 T CA 1.528 63.812 62.100 0.307 0.000 1.146 195 T CB -0.631 68.469 68.868 0.388 0.000 0.865 195 T HN 0.340 nan 8.240 nan 0.000 0.435 196 M N 2.497 122.329 119.600 0.387 0.000 2.086 196 M HA -0.008 4.473 4.480 0.003 0.000 0.261 196 M C 2.036 178.519 176.300 0.305 0.000 1.067 196 M CA 1.567 57.077 55.300 0.349 0.000 1.116 196 M CB -1.089 31.681 32.600 0.283 0.000 1.348 196 M HN 0.223 nan 8.290 nan 0.000 0.407 197 N N 0.439 119.277 118.700 0.230 0.000 2.069 197 N HA -0.192 4.550 4.740 0.003 0.000 0.191 197 N C 1.489 177.108 175.510 0.183 0.000 1.031 197 N CA 2.125 55.279 53.050 0.174 0.000 0.852 197 N CB -0.274 38.280 38.487 0.112 0.000 1.018 197 N HN 0.619 nan 8.380 nan 0.000 0.423 198 E N -1.394 118.944 120.200 0.231 0.000 2.153 198 E HA -0.215 4.137 4.350 0.003 0.000 0.194 198 E C 1.585 178.365 176.600 0.300 0.000 0.988 198 E CA 0.840 57.388 56.400 0.247 0.000 0.811 198 E CB -0.237 29.620 29.700 0.261 0.000 0.746 198 E HN 0.471 nan 8.360 nan 0.000 0.466 199 Y N 1.428 121.853 120.300 0.208 0.000 2.153 199 Y HA -0.175 4.377 4.550 0.003 0.000 0.289 199 Y C 2.039 177.889 175.900 -0.085 0.000 1.127 199 Y CA 1.085 59.106 58.100 -0.132 0.000 1.131 199 Y CB -0.072 38.169 38.460 -0.366 0.000 0.995 199 Y HN -0.057 nan 8.280 nan 0.000 0.505 200 I N 0.875 121.424 120.570 -0.035 0.000 2.335 200 I HA -0.295 3.877 4.170 0.003 0.000 0.251 200 I C 2.341 178.394 176.117 -0.106 0.000 1.129 200 I CA 1.785 63.031 61.300 -0.089 0.000 1.402 200 I CB -1.379 36.661 38.000 0.068 0.000 1.069 200 I HN 0.425 nan 8.210 nan 0.000 0.424 201 E N 0.592 120.767 120.200 -0.042 0.000 2.265 201 E HA -0.217 4.135 4.350 0.003 0.000 0.196 201 E C 1.458 178.020 176.600 -0.063 0.000 0.996 201 E CA 0.892 57.280 56.400 -0.019 0.000 0.832 201 E CB 0.238 29.959 29.700 0.035 0.000 0.756 201 E HN 0.423 nan 8.360 nan 0.000 0.491 202 Q N 0.280 119.984 119.800 -0.159 0.000 2.280 202 Q HA 0.117 4.459 4.340 0.003 0.000 0.201 202 Q C -0.305 175.553 176.000 -0.235 0.000 0.890 202 Q CA 0.217 55.915 55.803 -0.175 0.000 0.947 202 Q CB 0.654 29.270 28.738 -0.204 0.000 1.081 202 Q HN 0.044 nan 8.270 nan 0.000 0.502 203 R N 0.618 120.965 120.500 -0.256 0.000 2.664 203 R HA 0.419 4.761 4.340 0.003 0.000 0.286 203 R C 0.077 176.312 176.300 -0.108 0.000 0.967 203 R CA -0.707 55.261 56.100 -0.221 0.000 0.933 203 R CB 1.201 31.329 30.300 -0.287 0.000 1.146 203 R HN -0.065 nan 8.270 nan 0.000 0.468 204 K N 2.598 122.955 120.400 -0.071 0.000 2.380 204 K HA 0.053 4.375 4.320 0.003 0.000 0.267 204 K C -1.363 175.221 176.600 -0.027 0.000 0.990 204 K CA -0.835 55.431 56.287 -0.036 0.000 0.946 204 K CB 0.415 32.902 32.500 -0.021 0.000 0.937 204 K HN 0.346 nan 8.250 nan 0.000 0.491 205 P HA 0.088 nan 4.420 nan 0.000 0.253 205 P C -0.795 176.502 177.300 -0.005 0.000 1.508 205 P CA -0.049 63.047 63.100 -0.007 0.000 0.883 205 P CB -0.479 31.222 31.700 0.001 0.000 1.519 206 c N 1.103 119.694 118.600 -0.014 0.000 4.167 206 c HA -0.120 4.451 4.570 0.003 0.000 0.302 206 c C 1.076 175.169 174.090 0.006 0.000 1.384 206 c CA 1.067 57.391 56.329 -0.008 0.000 2.041 206 c CB -3.059 39.449 42.510 -0.003 0.000 1.303 206 c HN 0.536 nan 8.230 nan 0.000 0.718 207 D N -0.711 119.695 120.400 0.010 0.000 2.431 207 D HA 0.182 4.823 4.640 0.003 0.000 0.213 207 D C 0.544 176.862 176.300 0.029 0.000 1.130 207 D CA 0.714 54.725 54.000 0.019 0.000 0.834 207 D CB 0.029 40.841 40.800 0.019 0.000 0.985 207 D HN 0.686 nan 8.370 nan 0.000 0.504 208 T N -2.720 111.852 114.554 0.030 0.000 2.940 208 T HA 0.714 5.066 4.350 0.003 0.000 0.288 208 T C -0.275 174.450 174.700 0.042 0.000 1.045 208 T CA -0.983 61.143 62.100 0.044 0.000 1.018 208 T CB 2.492 71.394 68.868 0.058 0.000 1.151 208 T HN 0.102 nan 8.240 nan 0.000 0.529 209 M N 1.264 120.894 119.600 0.050 0.000 2.413 209 M HA 0.467 4.949 4.480 0.003 0.000 0.287 209 M C -1.713 174.618 176.300 0.050 0.000 1.186 209 M CA -0.732 54.596 55.300 0.047 0.000 0.927 209 M CB 2.311 34.934 32.600 0.038 0.000 1.715 209 M HN 0.899 nan 8.290 nan 0.000 0.478 210 K N 4.046 124.477 120.400 0.053 0.000 2.201 210 K HA 0.651 4.973 4.320 0.003 0.000 0.278 210 K C -1.348 175.271 176.600 0.032 0.000 1.027 210 K CA -0.585 55.731 56.287 0.047 0.000 0.909 210 K CB 0.985 33.519 32.500 0.056 0.000 1.062 210 K HN 0.540 nan 8.250 nan 0.000 0.465 211 V N 0.486 120.412 119.914 0.020 0.000 2.914 211 V HA 0.904 5.025 4.120 0.003 0.000 0.314 211 V C 0.106 176.204 176.094 0.006 0.000 1.084 211 V CA -0.056 62.252 62.300 0.012 0.000 0.963 211 V CB 0.828 32.655 31.823 0.006 0.000 1.025 211 V HN 1.105 nan 8.190 nan 0.000 0.432 212 G N 1.392 110.197 108.800 0.008 0.000 2.787 212 G HA2 0.364 4.326 3.960 0.003 0.000 0.685 212 G HA3 0.364 4.326 3.960 0.003 0.000 0.685 212 G C 0.174 175.078 174.900 0.008 0.000 1.437 212 G CA -0.101 45.006 45.100 0.011 0.000 0.872 212 G HN 2.119 nan 8.290 nan 0.000 0.566 213 G N -0.070 108.737 108.800 0.012 0.000 2.562 213 G HA2 0.516 4.478 3.960 0.003 0.000 0.275 213 G HA3 0.516 4.478 3.960 0.003 0.000 0.275 213 G C 0.234 175.124 174.900 -0.016 0.000 1.196 213 G CA -0.177 44.923 45.100 -0.000 0.000 0.908 213 G HN 0.881 nan 8.290 nan 0.000 0.524 214 N N -0.453 118.220 118.700 -0.045 0.000 2.454 214 N HA 0.051 4.792 4.740 0.003 0.000 0.254 214 N C 1.391 176.842 175.510 -0.098 0.000 1.228 214 N CA -0.231 52.762 53.050 -0.094 0.000 0.900 214 N CB 1.287 39.702 38.487 -0.121 0.000 1.089 214 N HN 0.334 nan 8.380 nan 0.000 0.449 215 L N -0.150 120.949 121.223 -0.206 0.000 2.446 215 L HA 0.096 4.437 4.340 0.003 0.000 0.219 215 L C 0.353 177.044 176.870 -0.298 0.000 1.116 215 L CA 0.480 55.172 54.840 -0.247 0.000 0.844 215 L CB -0.372 41.336 42.059 -0.585 0.000 0.970 215 L HN 0.608 nan 8.230 nan 0.000 0.457 216 D N -2.196 117.987 120.400 -0.362 0.000 2.759 216 D HA 0.341 4.982 4.640 0.003 0.000 0.321 216 D C -0.906 175.264 176.300 -0.216 0.000 1.267 216 D CA -0.540 53.298 54.000 -0.270 0.000 0.933 216 D CB 1.467 42.004 40.800 -0.438 0.000 1.431 216 D HN -0.263 nan 8.370 nan 0.000 0.504 217 S N -1.233 114.361 115.700 -0.176 0.000 2.547 217 S HA 0.761 5.232 4.470 0.003 0.000 0.281 217 S C -0.836 173.649 174.600 -0.191 0.000 1.118 217 S CA -0.932 57.163 58.200 -0.174 0.000 0.947 217 S CB 1.774 64.898 63.200 -0.128 0.000 1.053 217 S HN 0.598 nan 8.310 nan 0.000 0.482 218 K N 0.359 120.618 120.400 -0.236 0.000 2.556 218 K HA 0.834 5.156 4.320 0.003 0.000 0.289 218 K C -0.721 175.678 176.600 -0.335 0.000 1.040 218 K CA -1.424 54.706 56.287 -0.262 0.000 0.894 218 K CB 1.211 33.550 32.500 -0.267 0.000 1.547 218 K HN 0.682 nan 8.250 nan 0.000 0.417 219 G N 0.096 108.678 108.800 -0.364 0.000 2.690 219 G HA2 0.561 4.523 3.960 0.003 0.000 0.293 219 G HA3 0.561 4.523 3.960 0.003 0.000 0.293 219 G C -1.888 172.754 174.900 -0.429 0.000 1.399 219 G CA -0.552 44.284 45.100 -0.440 0.000 0.890 219 G HN 0.283 nan 8.290 nan 0.000 0.485 220 Y N -0.122 119.872 120.300 -0.509 0.000 2.310 220 Y HA 0.680 5.232 4.550 0.002 0.000 0.326 220 Y C 0.942 176.548 175.900 -0.490 0.000 1.151 220 Y CA -0.781 56.974 58.100 -0.576 0.000 1.195 220 Y CB 2.002 39.890 38.460 -0.953 0.000 1.210 220 Y HN 0.706 nan 8.280 nan 0.000 0.483 221 G N 2.067 110.951 108.800 0.139 0.000 2.574 221 G HA2 0.632 4.593 3.960 0.003 0.000 0.299 221 G HA3 0.632 4.593 3.960 0.003 0.000 0.299 221 G C -1.304 173.984 174.900 0.646 0.000 1.298 221 G CA -0.964 44.390 45.100 0.423 0.000 0.952 221 G HN 0.548 nan 8.290 nan 0.000 0.477 222 I N 1.032 121.906 120.570 0.507 0.000 2.474 222 I HA 0.442 4.614 4.170 0.003 0.000 0.287 222 I C 0.720 176.894 176.117 0.096 0.000 1.048 222 I CA -0.334 61.117 61.300 0.253 0.000 1.383 222 I CB 1.581 39.658 38.000 0.128 0.000 1.412 222 I HN 0.514 nan 8.210 nan 0.000 0.531 223 A N 4.727 127.488 122.820 -0.099 0.000 2.337 223 A HA 0.837 5.158 4.320 0.003 0.000 0.329 223 A C -0.241 177.183 177.584 -0.266 0.000 1.146 223 A CA -0.405 51.410 52.037 -0.370 0.000 0.800 223 A CB 1.259 19.866 19.000 -0.655 0.000 1.220 223 A HN 0.736 nan 8.150 nan 0.000 0.472 224 T N 0.166 114.553 114.554 -0.277 0.000 2.903 224 T HA 0.780 5.132 4.350 0.003 0.000 0.299 224 T C -3.196 171.370 174.700 -0.223 0.000 1.093 224 T CA -1.899 60.076 62.100 -0.208 0.000 1.002 224 T CB 1.843 70.626 68.868 -0.142 0.000 1.127 224 T HN 0.416 nan 8.240 nan 0.000 0.488 225 P HA 0.197 nan 4.420 nan 0.000 0.272 225 P C -0.496 176.718 177.300 -0.144 0.000 1.230 225 P CA -0.533 62.455 63.100 -0.187 0.000 0.788 225 P CB 0.498 32.100 31.700 -0.163 0.000 0.949 226 K N 1.033 121.353 120.400 -0.133 0.000 2.489 226 K HA 0.138 4.460 4.320 0.003 0.000 0.278 226 K C 1.587 178.143 176.600 -0.073 0.000 1.000 226 K CA 1.202 57.434 56.287 -0.092 0.000 1.012 226 K CB -0.973 31.480 32.500 -0.077 0.000 0.903 226 K HN 0.898 nan 8.250 nan 0.000 0.485 227 G N 1.573 110.339 108.800 -0.056 0.000 2.184 227 G HA2 -0.314 3.648 3.960 0.003 0.000 0.264 227 G HA3 -0.314 3.648 3.960 0.003 0.000 0.264 227 G C 0.361 175.231 174.900 -0.049 0.000 0.975 227 G CA 0.685 45.758 45.100 -0.045 0.000 0.642 227 G HN 0.671 nan 8.290 nan 0.000 0.536 228 S N 0.442 116.103 115.700 -0.065 0.000 2.558 228 S HA 0.380 4.852 4.470 0.003 0.000 0.291 228 S C 1.900 176.468 174.600 -0.053 0.000 1.306 228 S CA 0.996 59.153 58.200 -0.072 0.000 1.056 228 S CB 0.684 63.827 63.200 -0.095 0.000 0.836 228 S HN 1.557 nan 8.310 nan 0.000 0.504 229 S N 4.415 120.084 115.700 -0.052 0.000 2.561 229 S HA 0.026 4.497 4.470 0.003 0.000 0.225 229 S C 1.232 175.818 174.600 -0.025 0.000 0.977 229 S CA 0.096 58.277 58.200 -0.032 0.000 0.926 229 S CB -0.177 63.006 63.200 -0.028 0.000 0.769 229 S HN 0.603 nan 8.310 nan 0.000 0.533 230 L N 1.610 122.804 121.223 -0.048 0.000 2.463 230 L HA 0.410 4.752 4.340 0.003 0.000 0.219 230 L C 2.527 179.395 176.870 -0.003 0.000 1.088 230 L CA 0.739 55.562 54.840 -0.029 0.000 0.849 230 L CB -1.527 40.469 42.059 -0.105 0.000 1.012 230 L HN 0.405 nan 8.230 nan 0.000 0.468 231 G N 0.351 109.137 108.800 -0.023 0.000 2.599 231 G HA2 -0.449 3.513 3.960 0.003 0.000 0.219 231 G HA3 -0.449 3.513 3.960 0.003 0.000 0.219 231 G C 1.535 176.443 174.900 0.013 0.000 1.193 231 G CA 1.422 46.515 45.100 -0.011 0.000 0.778 231 G HN 0.459 nan 8.290 nan 0.000 0.589 232 N N 0.968 119.676 118.700 0.015 0.000 2.084 232 N HA 0.023 4.764 4.740 0.003 0.000 0.190 232 N C 2.403 177.932 175.510 0.033 0.000 1.030 232 N CA 1.947 55.010 53.050 0.022 0.000 0.849 232 N CB -0.439 38.059 38.487 0.018 0.000 1.012 232 N HN 0.295 nan 8.380 nan 0.000 0.423 233 A N -0.071 122.775 122.820 0.045 0.000 1.902 233 A HA -0.053 4.269 4.320 0.003 0.000 0.217 233 A C 2.436 180.060 177.584 0.067 0.000 1.181 233 A CA 1.475 53.549 52.037 0.061 0.000 0.623 233 A CB -0.931 18.122 19.000 0.088 0.000 0.818 233 A HN 0.196 nan 8.150 nan 0.000 0.443 234 V N 0.843 120.803 119.914 0.077 0.000 2.287 234 V HA -0.297 3.825 4.120 0.003 0.000 0.248 234 V C 2.474 178.601 176.094 0.054 0.000 1.053 234 V CA 2.461 64.807 62.300 0.076 0.000 1.027 234 V CB -1.054 30.812 31.823 0.071 0.000 0.646 234 V HN 0.770 nan 8.190 nan 0.000 0.447 235 N N 0.097 118.827 118.700 0.050 0.000 2.069 235 N HA -0.164 4.577 4.740 0.003 0.000 0.191 235 N C 1.656 177.184 175.510 0.031 0.000 1.031 235 N CA 1.730 54.810 53.050 0.050 0.000 0.852 235 N CB -0.302 38.212 38.487 0.045 0.000 1.018 235 N HN 0.455 nan 8.380 nan 0.000 0.423 236 L N -0.418 120.816 121.223 0.020 0.000 2.083 236 L HA -0.067 4.274 4.340 0.003 0.000 0.209 236 L C 2.436 179.287 176.870 -0.033 0.000 1.083 236 L CA 1.133 55.973 54.840 -0.000 0.000 0.752 236 L CB -0.636 41.426 42.059 0.005 0.000 0.899 236 L HN 0.237 nan 8.230 nan 0.000 0.433 237 A N -0.247 122.552 122.820 -0.033 0.000 1.902 237 A HA -0.140 4.181 4.320 0.003 0.000 0.217 237 A C 2.356 179.880 177.584 -0.102 0.000 1.181 237 A CA 1.675 53.647 52.037 -0.109 0.000 0.623 237 A CB -0.767 18.207 19.000 -0.043 0.000 0.818 237 A HN 0.182 nan 8.150 nan 0.000 0.443 238 V N 0.263 120.167 119.914 -0.017 0.000 2.295 238 V HA -0.268 3.854 4.120 0.003 0.000 0.246 238 V C 2.586 178.689 176.094 0.016 0.000 1.049 238 V CA 2.000 64.318 62.300 0.029 0.000 1.024 238 V CB -0.765 31.123 31.823 0.107 0.000 0.648 238 V HN 0.580 nan 8.190 nan 0.000 0.447 239 L N -0.233 120.994 121.223 0.006 0.000 2.042 239 L HA -0.246 4.096 4.340 0.003 0.000 0.210 239 L C 2.594 179.446 176.870 -0.030 0.000 1.076 239 L CA 2.117 56.957 54.840 -0.000 0.000 0.749 239 L CB -0.700 41.359 42.059 -0.000 0.000 0.893 239 L HN 0.341 nan 8.230 nan 0.000 0.432 240 K N 0.752 121.105 120.400 -0.077 0.000 2.032 240 K HA -0.189 4.133 4.320 0.003 0.000 0.209 240 K C 2.165 178.694 176.600 -0.117 0.000 1.048 240 K CA 1.369 57.584 56.287 -0.120 0.000 0.927 240 K CB -0.109 32.255 32.500 -0.226 0.000 0.712 240 K HN 0.204 nan 8.250 nan 0.000 0.441 241 L N 0.834 121.975 121.223 -0.136 0.000 2.083 241 L HA -0.193 4.148 4.340 0.003 0.000 0.209 241 L C 2.484 179.350 176.870 -0.006 0.000 1.083 241 L CA 1.489 56.285 54.840 -0.074 0.000 0.752 241 L CB -0.646 41.376 42.059 -0.062 0.000 0.899 241 L HN 0.431 nan 8.230 nan 0.000 0.433 242 N N 0.106 118.815 118.700 0.015 0.000 2.120 242 N HA -0.211 4.531 4.740 0.003 0.000 0.188 242 N C 1.699 177.221 175.510 0.020 0.000 1.024 242 N CA 1.170 54.243 53.050 0.039 0.000 0.852 242 N CB 0.134 38.649 38.487 0.047 0.000 1.003 242 N HN 0.411 nan 8.380 nan 0.000 0.424 243 E N 0.184 120.385 120.200 0.003 0.000 2.204 243 E HA -0.143 4.208 4.350 0.003 0.000 0.194 243 E C 1.458 178.060 176.600 0.002 0.000 0.989 243 E CA 0.646 57.046 56.400 0.000 0.000 0.824 243 E CB 0.074 29.770 29.700 -0.007 0.000 0.756 243 E HN 0.486 nan 8.360 nan 0.000 0.477 244 Q N -0.543 119.256 119.800 -0.001 0.000 2.444 244 Q HA 0.039 4.380 4.340 0.003 0.000 0.206 244 Q C 0.967 176.978 176.000 0.018 0.000 0.948 244 Q CA 0.412 56.220 55.803 0.008 0.000 0.946 244 Q CB 0.582 29.325 28.738 0.008 0.000 1.027 244 Q HN 0.400 nan 8.270 nan 0.000 0.513 245 G N 0.923 109.737 108.800 0.023 0.000 2.155 245 G HA2 -0.287 3.675 3.960 0.003 0.000 0.257 245 G HA3 -0.287 3.675 3.960 0.003 0.000 0.257 245 G C 0.567 175.494 174.900 0.046 0.000 0.983 245 G CA 0.342 45.462 45.100 0.033 0.000 0.676 245 G HN 0.412 nan 8.290 nan 0.000 0.528 246 L N -0.005 121.243 121.223 0.042 0.000 2.093 246 L HA 0.151 4.492 4.340 0.003 0.000 0.208 246 L C 2.750 179.659 176.870 0.064 0.000 1.085 246 L CA 2.271 57.137 54.840 0.044 0.000 0.755 246 L CB -0.679 41.397 42.059 0.029 0.000 0.904 246 L HN 0.481 nan 8.230 nan 0.000 0.435 247 L N -0.428 120.849 121.223 0.091 0.000 2.056 247 L HA -0.215 4.126 4.340 0.003 0.000 0.207 247 L C 2.314 179.318 176.870 0.223 0.000 1.078 247 L CA 1.279 56.226 54.840 0.178 0.000 0.749 247 L CB -0.726 41.469 42.059 0.228 0.000 0.901 247 L HN 0.225 nan 8.230 nan 0.000 0.433 248 D N 0.131 120.619 120.400 0.147 0.000 2.144 248 D HA -0.187 4.454 4.640 0.003 0.000 0.200 248 D C 2.091 178.481 176.300 0.149 0.000 0.978 248 D CA 1.046 55.124 54.000 0.130 0.000 0.833 248 D CB -0.012 40.834 40.800 0.077 0.000 0.961 248 D HN 0.247 nan 8.370 nan 0.000 0.470 249 K N 0.286 120.760 120.400 0.123 0.000 2.057 249 K HA -0.146 4.176 4.320 0.003 0.000 0.207 249 K C 1.982 178.682 176.600 0.167 0.000 1.049 249 K CA 0.654 57.009 56.287 0.114 0.000 0.931 249 K CB -0.023 32.521 32.500 0.074 0.000 0.714 249 K HN -0.040 nan 8.250 nan 0.000 0.440 250 L N 1.691 123.030 121.223 0.195 0.000 2.056 250 L HA -0.130 4.212 4.340 0.003 0.000 0.207 250 L C 2.379 179.623 176.870 0.624 0.000 1.078 250 L CA 1.728 56.745 54.840 0.296 0.000 0.749 250 L CB -0.776 41.262 42.059 -0.035 0.000 0.901 250 L HN 0.176 nan 8.230 nan 0.000 0.433 251 K N -0.212 120.542 120.400 0.590 0.000 2.026 251 K HA -0.231 4.090 4.320 0.003 0.000 0.208 251 K C 2.002 178.875 176.600 0.455 0.000 1.048 251 K CA 1.798 58.350 56.287 0.442 0.000 0.929 251 K CB -0.213 32.291 32.500 0.006 0.000 0.713 251 K HN 0.273 nan 8.250 nan 0.000 0.439 252 N N 0.556 119.475 118.700 0.365 0.000 2.166 252 N HA -0.209 4.532 4.740 0.003 0.000 0.186 252 N C 1.639 177.377 175.510 0.379 0.000 1.019 252 N CA 1.487 54.802 53.050 0.442 0.000 0.856 252 N CB -0.027 38.623 38.487 0.271 0.000 0.993 252 N HN 0.263 nan 8.380 nan 0.000 0.426 253 K N -0.662 119.889 120.400 0.252 0.000 2.002 253 K HA -0.154 4.167 4.320 0.003 0.000 0.209 253 K C 1.530 178.110 176.600 -0.033 0.000 1.048 253 K CA 1.628 57.922 56.287 0.013 0.000 0.930 253 K CB -0.332 32.054 32.500 -0.188 0.000 0.714 253 K HN 0.305 nan 8.250 nan 0.000 0.438 254 W N -0.494 121.035 121.300 0.382 0.000 2.518 254 W HA -0.003 4.659 4.660 0.002 0.000 0.273 254 W C 2.058 178.742 176.519 0.274 0.000 1.247 254 W CA -0.121 57.405 57.345 0.302 0.000 1.288 254 W CB -0.113 29.514 29.460 0.277 0.000 1.107 254 W HN 0.216 nan 8.180 nan 0.000 0.586 255 W N -2.016 119.439 121.300 0.258 0.000 2.525 255 W HA -0.069 4.592 4.660 0.002 0.000 0.288 255 W C 1.486 177.912 176.519 -0.155 0.000 1.200 255 W CA 0.969 58.344 57.345 0.051 0.000 1.349 255 W CB -0.623 28.724 29.460 -0.189 0.000 1.102 255 W HN -0.048 nan 8.180 nan 0.000 0.558 256 Y N -0.244 120.263 120.300 0.345 0.000 2.539 256 Y HA -0.004 4.547 4.550 0.002 0.000 0.284 256 Y C 2.042 177.997 175.900 0.092 0.000 1.134 256 Y CA 0.543 58.751 58.100 0.180 0.000 1.251 256 Y CB -0.860 37.690 38.460 0.150 0.000 1.260 256 Y HN -0.278 nan 8.280 nan 0.000 0.528 257 D N 0.340 120.882 120.400 0.236 0.000 2.183 257 D HA -0.073 4.569 4.640 0.003 0.000 0.203 257 D C 1.071 177.397 176.300 0.042 0.000 0.969 257 D CA 1.286 55.343 54.000 0.096 0.000 0.842 257 D CB -0.089 40.722 40.800 0.018 0.000 0.957 257 D HN 0.269 nan 8.370 nan 0.000 0.484 258 K N 0.338 120.760 120.400 0.036 0.000 2.410 258 K HA 0.248 4.570 4.320 0.003 0.000 0.200 258 K C 0.929 177.553 176.600 0.039 0.000 1.023 258 K CA -0.303 55.993 56.287 0.015 0.000 1.149 258 K CB 1.117 33.613 32.500 -0.007 0.000 0.859 258 K HN -0.033 nan 8.250 nan 0.000 0.514 259 G N 1.023 109.855 108.800 0.052 0.000 2.634 259 G HA2 0.008 3.970 3.960 0.003 0.000 0.255 259 G HA3 0.008 3.970 3.960 0.003 0.000 0.255 259 G C 0.045 174.945 174.900 -0.000 0.000 1.205 259 G CA -0.334 44.769 45.100 0.005 0.000 0.884 259 G HN 0.232 nan 8.290 nan 0.000 0.549 260 E N -1.073 119.109 120.200 -0.031 0.000 2.601 260 E HA 0.157 4.509 4.350 0.003 0.000 0.219 260 E C 0.007 176.603 176.600 -0.007 0.000 0.964 260 E CA -0.286 56.104 56.400 -0.018 0.000 1.050 260 E CB 0.660 30.339 29.700 -0.035 0.000 1.068 260 E HN 0.347 nan 8.360 nan 0.000 0.496 261 c N 0.000 118.600 118.600 0.001 0.000 2.653 261 c HA 0.000 4.572 4.570 0.003 0.000 0.325 261 c CA 0.000 56.336 56.329 0.012 0.000 1.963 261 c CB 0.000 42.512 42.510 0.003 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568