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 1xcp_1_D DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGWAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTAEEV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.475 177.584 -0.182 0.000 1.274 1 A CA 0.000 51.973 52.037 -0.106 0.000 0.836 1 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 2 M N 1.299 120.811 119.600 -0.147 0.000 2.314 2 M HA 0.586 5.066 4.480 -0.000 0.000 0.342 2 M C -0.849 175.335 176.300 -0.195 0.000 1.171 2 M CA -0.239 54.947 55.300 -0.191 0.000 1.098 2 M CB 0.969 33.523 32.600 -0.077 0.000 1.559 2 M HN 0.349 nan 8.290 nan 0.000 0.459 3 R N 3.414 123.737 120.500 -0.294 0.000 2.451 3 R HA 0.304 4.644 4.340 -0.000 0.000 0.307 3 R C -1.324 174.939 176.300 -0.061 0.000 0.965 3 R CA -0.562 55.433 56.100 -0.175 0.000 0.865 3 R CB 1.819 31.966 30.300 -0.255 0.000 1.174 3 R HN 0.654 nan 8.270 nan 0.000 0.455 4 Q N 2.683 122.512 119.800 0.049 0.000 2.314 4 Q HA 0.321 4.661 4.340 -0.000 0.000 0.257 4 Q C -0.717 175.388 176.000 0.175 0.000 0.975 4 Q CA -0.273 55.632 55.803 0.170 0.000 0.933 4 Q CB 1.288 30.177 28.738 0.252 0.000 1.195 4 Q HN 0.556 nan 8.270 nan 0.000 0.426 5 C N 1.832 121.214 119.300 0.137 0.000 2.563 5 C HA 0.877 5.337 4.460 -0.000 0.000 0.314 5 C C -0.051 175.190 174.990 0.419 0.000 1.199 5 C CA -0.868 58.255 59.018 0.175 0.000 1.564 5 C CB 1.180 28.866 27.740 -0.089 0.000 2.173 5 C HN 0.846 nan 8.230 nan 0.000 0.485 6 A N 2.996 126.102 122.820 0.476 0.000 2.330 6 A HA 0.780 5.100 4.320 -0.000 0.000 0.313 6 A C -0.665 177.243 177.584 0.540 0.000 1.124 6 A CA -0.281 52.074 52.037 0.529 0.000 0.774 6 A CB 0.359 19.669 19.000 0.516 0.000 1.198 6 A HN 0.755 nan 8.150 nan 0.000 0.465 7 I N 3.628 124.453 120.570 0.425 0.000 2.268 7 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 7 I C -0.623 175.594 176.117 0.168 0.000 1.125 7 I CA -0.093 61.396 61.300 0.316 0.000 1.236 7 I CB -1.082 37.043 38.000 0.209 0.000 1.469 7 I HN 0.581 nan 8.210 nan 0.000 0.512 8 Y N 3.252 123.639 120.300 0.146 0.000 2.374 8 Y HA 0.714 5.264 4.550 -0.000 0.000 0.322 8 Y C 1.120 177.041 175.900 0.035 0.000 1.275 8 Y CA 0.380 58.523 58.100 0.072 0.000 1.307 8 Y CB 1.834 40.330 38.460 0.060 0.000 1.282 8 Y HN 0.641 nan 8.280 nan 0.000 0.509 9 G N 1.679 110.582 108.800 0.171 0.000 2.350 9 G HA2 0.054 4.014 3.960 -0.000 0.000 0.304 9 G HA3 0.054 4.014 3.960 -0.000 0.000 0.304 9 G C -1.657 173.232 174.900 -0.017 0.000 1.421 9 G CA -1.247 43.900 45.100 0.078 0.000 0.934 9 G HN 0.593 nan 8.290 nan 0.000 0.632 10 K N -0.159 120.231 120.400 -0.016 0.000 2.402 10 K HA 0.394 4.714 4.320 -0.000 0.000 0.265 10 K C 1.082 177.643 176.600 -0.066 0.000 0.978 10 K CA 0.455 56.715 56.287 -0.044 0.000 0.913 10 K CB 0.036 32.530 32.500 -0.009 0.000 0.954 10 K HN 1.054 nan 8.250 nan 0.000 0.511 11 G N 0.199 108.954 108.800 -0.076 0.000 2.398 11 G HA2 0.343 4.303 3.960 -0.000 0.000 0.246 11 G HA3 0.343 4.303 3.960 -0.000 0.000 0.246 11 G C 0.756 175.631 174.900 -0.042 0.000 1.289 11 G CA 0.071 45.129 45.100 -0.071 0.000 0.869 11 G HN 0.986 nan 8.290 nan 0.000 0.543 12 G N 1.260 110.036 108.800 -0.041 0.000 2.175 12 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.265 12 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.265 12 G C 1.164 176.050 174.900 -0.023 0.000 0.979 12 G CA 0.855 45.937 45.100 -0.029 0.000 0.663 12 G HN 1.457 nan 8.290 nan 0.000 0.533 13 I N -2.598 117.959 120.570 -0.021 0.000 3.111 13 I HA 0.451 4.621 4.170 -0.000 0.000 0.272 13 I C 1.663 177.772 176.117 -0.013 0.000 1.268 13 I CA 0.892 62.184 61.300 -0.014 0.000 1.467 13 I CB -0.092 37.906 38.000 -0.004 0.000 1.087 13 I HN 1.069 nan 8.210 nan 0.000 0.467 14 G N 1.766 110.556 108.800 -0.017 0.000 2.147 14 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.128 14 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.128 14 G C 0.624 175.515 174.900 -0.014 0.000 1.026 14 G CA 0.059 45.151 45.100 -0.012 0.000 0.693 14 G HN 0.386 nan 8.290 nan 0.000 0.499 15 K N 0.538 120.924 120.400 -0.022 0.000 2.002 15 K HA -0.020 4.300 4.320 -0.000 0.000 0.209 15 K C 2.553 179.123 176.600 -0.049 0.000 1.048 15 K CA 1.678 57.950 56.287 -0.024 0.000 0.930 15 K CB -0.250 32.232 32.500 -0.030 0.000 0.714 15 K HN 0.250 nan 8.250 nan 0.000 0.438 16 S N 0.514 116.181 115.700 -0.054 0.000 2.382 16 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 16 S C 1.986 176.527 174.600 -0.099 0.000 1.027 16 S CA 1.634 59.794 58.200 -0.068 0.000 0.991 16 S CB -0.233 62.934 63.200 -0.054 0.000 0.823 16 S HN 0.358 nan 8.310 nan 0.000 0.469 17 T N 1.330 115.829 114.554 -0.092 0.000 2.894 17 T HA -0.021 4.329 4.350 -0.000 0.000 0.258 17 T C 2.069 176.636 174.700 -0.221 0.000 1.043 17 T CA 1.346 63.369 62.100 -0.128 0.000 1.141 17 T CB -0.503 68.331 68.868 -0.057 0.000 0.873 17 T HN 0.365 nan 8.240 nan 0.000 0.449 18 T N 1.408 115.887 114.554 -0.126 0.000 2.777 18 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 18 T C 2.289 176.831 174.700 -0.264 0.000 1.040 18 T CA 1.460 63.489 62.100 -0.119 0.000 1.141 18 T CB -0.551 68.325 68.868 0.012 0.000 0.868 18 T HN 0.317 nan 8.240 nan 0.000 0.444 19 T N 1.471 115.886 114.554 -0.232 0.000 2.777 19 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 19 T C 2.147 176.637 174.700 -0.351 0.000 1.040 19 T CA 1.165 63.077 62.100 -0.313 0.000 1.141 19 T CB -0.181 68.576 68.868 -0.184 0.000 0.868 19 T HN 0.422 nan 8.240 nan 0.000 0.444 20 Q N 0.309 119.947 119.800 -0.271 0.000 2.079 20 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 20 Q C 2.228 178.047 176.000 -0.301 0.000 0.974 20 Q CA 1.471 57.132 55.803 -0.237 0.000 0.840 20 Q CB -0.133 28.497 28.738 -0.180 0.000 0.898 20 Q HN 0.495 nan 8.270 nan 0.000 0.430 21 N N 0.375 118.799 118.700 -0.460 0.000 2.188 21 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 21 N C 1.542 176.787 175.510 -0.441 0.000 1.018 21 N CA 0.636 53.320 53.050 -0.610 0.000 0.858 21 N CB -0.056 37.587 38.487 -1.407 0.000 0.989 21 N HN 0.103 nan 8.380 nan 0.000 0.426 22 L N 0.254 121.217 121.223 -0.432 0.000 2.017 22 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 22 L C 1.834 178.484 176.870 -0.366 0.000 1.073 22 L CA 1.434 56.050 54.840 -0.372 0.000 0.745 22 L CB -0.667 41.104 42.059 -0.481 0.000 0.894 22 L HN -0.029 nan 8.230 nan 0.000 0.432 23 V N 0.332 119.999 119.914 -0.412 0.000 2.295 23 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 23 V C 2.817 178.841 176.094 -0.116 0.000 1.049 23 V CA 1.789 63.920 62.300 -0.282 0.000 1.024 23 V CB -1.110 30.558 31.823 -0.258 0.000 0.648 23 V HN 0.653 nan 8.190 nan 0.000 0.447 24 A N -0.592 122.185 122.820 -0.071 0.000 2.019 24 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 24 A C 2.283 179.946 177.584 0.132 0.000 1.164 24 A CA 1.858 53.970 52.037 0.125 0.000 0.644 24 A CB -0.502 18.553 19.000 0.092 0.000 0.805 24 A HN 0.591 nan 8.150 nan 0.000 0.449 25 A N -1.134 121.680 122.820 -0.009 0.000 2.021 25 A HA 0.225 4.545 4.320 -0.000 0.000 0.216 25 A C 1.868 179.438 177.584 -0.023 0.000 1.163 25 A CA 0.971 53.006 52.037 -0.003 0.000 0.676 25 A CB -0.256 18.721 19.000 -0.039 0.000 0.818 25 A HN 0.353 nan 8.150 nan 0.000 0.453 26 L N -0.532 120.651 121.223 -0.067 0.000 2.109 26 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 26 L C 2.841 179.701 176.870 -0.016 0.000 1.086 26 L CA 1.771 56.573 54.840 -0.063 0.000 0.760 26 L CB -1.386 40.596 42.059 -0.128 0.000 0.910 26 L HN 0.405 nan 8.230 nan 0.000 0.437 27 A N -0.844 121.962 122.820 -0.022 0.000 1.898 27 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 27 A C 2.299 179.838 177.584 -0.075 0.000 1.181 27 A CA 1.519 53.522 52.037 -0.058 0.000 0.620 27 A CB -0.472 18.456 19.000 -0.120 0.000 0.819 27 A HN 0.487 nan 8.150 nan 0.000 0.442 28 E N -0.479 119.706 120.200 -0.025 0.000 2.110 28 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 28 E C 2.004 178.606 176.600 0.004 0.000 0.988 28 E CA 1.380 57.785 56.400 0.007 0.000 0.804 28 E CB -0.212 29.546 29.700 0.096 0.000 0.745 28 E HN 0.664 nan 8.360 nan 0.000 0.458 29 M N -1.142 118.463 119.600 0.007 0.000 2.086 29 M HA -0.100 4.380 4.480 -0.000 0.000 0.261 29 M C 1.818 178.126 176.300 0.013 0.000 1.067 29 M CA 1.997 57.306 55.300 0.013 0.000 1.116 29 M CB 0.141 32.751 32.600 0.018 0.000 1.348 29 M HN 0.443 nan 8.290 nan 0.000 0.407 30 G N -1.620 107.185 108.800 0.009 0.000 3.611 30 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.217 30 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.217 30 G C -0.338 174.573 174.900 0.019 0.000 1.023 30 G CA -0.740 44.363 45.100 0.006 0.000 0.887 30 G HN 0.112 nan 8.290 nan 0.000 0.420 31 K N 1.720 122.154 120.400 0.058 0.000 2.561 31 K HA 0.104 4.424 4.320 -0.000 0.000 0.280 31 K C -0.007 176.645 176.600 0.086 0.000 0.975 31 K CA 0.556 56.911 56.287 0.114 0.000 1.024 31 K CB 0.513 33.144 32.500 0.218 0.000 0.883 31 K HN 0.362 nan 8.250 nan 0.000 0.496 32 K N 2.263 122.716 120.400 0.087 0.000 2.253 32 K HA 0.243 4.563 4.320 -0.000 0.000 0.277 32 K C 0.025 176.677 176.600 0.087 0.000 1.053 32 K CA -0.551 55.764 56.287 0.046 0.000 0.892 32 K CB 0.989 33.491 32.500 0.004 0.000 1.102 32 K HN 0.419 nan 8.250 nan 0.000 0.469 33 V N 0.133 120.093 119.914 0.075 0.000 3.046 33 V HA 0.664 4.784 4.120 -0.000 0.000 0.316 33 V C -0.580 175.531 176.094 0.028 0.000 1.104 33 V CA -1.212 61.157 62.300 0.114 0.000 1.006 33 V CB 2.120 34.060 31.823 0.196 0.000 1.058 33 V HN 0.793 nan 8.190 nan 0.000 0.440 34 M N 2.745 122.356 119.600 0.019 0.000 2.386 34 M HA 0.680 5.160 4.480 -0.000 0.000 0.293 34 M C -1.847 174.434 176.300 -0.033 0.000 1.120 34 M CA -0.531 54.733 55.300 -0.059 0.000 0.909 34 M CB 2.057 34.546 32.600 -0.185 0.000 1.661 34 M HN 0.764 nan 8.290 nan 0.000 0.452 35 I N 4.047 124.597 120.570 -0.032 0.000 2.562 35 I HA 0.642 4.812 4.170 -0.000 0.000 0.301 35 I C -0.893 175.190 176.117 -0.055 0.000 1.003 35 I CA -1.129 60.159 61.300 -0.020 0.000 1.127 35 I CB 2.011 40.008 38.000 -0.005 0.000 1.304 35 I HN 0.331 nan 8.210 nan 0.000 0.446 36 V N 3.117 122.993 119.914 -0.062 0.000 2.604 36 V HA 0.711 4.831 4.120 -0.000 0.000 0.305 36 V C 0.304 176.441 176.094 0.071 0.000 1.043 36 V CA -0.544 61.760 62.300 0.007 0.000 0.888 36 V CB 1.771 33.601 31.823 0.012 0.000 0.995 36 V HN 0.934 nan 8.190 nan 0.000 0.429 37 G N 1.015 109.863 108.800 0.079 0.000 2.420 37 G HA2 0.526 4.486 3.960 -0.000 0.000 0.331 37 G HA3 0.526 4.486 3.960 -0.000 0.000 0.331 37 G C 0.027 174.991 174.900 0.107 0.000 1.168 37 G CA -0.313 44.832 45.100 0.075 0.000 0.936 37 G HN 0.858 nan 8.290 nan 0.000 0.479 38 C N 0.012 119.381 119.300 0.113 0.000 4.154 38 C HA 0.272 4.732 4.460 -0.000 0.000 0.359 38 C C 0.159 175.270 174.990 0.201 0.000 1.702 38 C CA -0.922 58.201 59.018 0.174 0.000 1.900 38 C CB -0.341 27.548 27.740 0.248 0.000 3.051 38 C HN 0.595 nan 8.230 nan 0.000 0.670 39 D N 2.782 123.249 120.400 0.110 0.000 2.382 39 D HA 0.114 4.754 4.640 -0.000 0.000 0.245 39 D C -1.564 174.795 176.300 0.098 0.000 1.120 39 D CA -0.564 53.489 54.000 0.089 0.000 0.890 39 D CB 0.845 41.657 40.800 0.020 0.000 1.201 39 D HN 0.024 nan 8.370 nan 0.000 0.433 40 P HA -0.202 nan 4.420 nan 0.000 0.217 40 P C 0.613 177.941 177.300 0.047 0.000 1.158 40 P CA 1.951 65.098 63.100 0.078 0.000 0.887 40 P CB 0.164 31.910 31.700 0.078 0.000 0.792 41 K N -0.806 119.614 120.400 0.035 0.000 2.117 41 K HA 0.392 4.712 4.320 -0.000 0.000 0.240 41 K C 0.839 177.450 176.600 0.018 0.000 1.031 41 K CA -0.041 56.258 56.287 0.021 0.000 0.909 41 K CB 0.065 32.572 32.500 0.012 0.000 1.097 41 K HN -0.122 nan 8.250 nan 0.000 0.492 42 A N 0.807 123.634 122.820 0.011 0.000 2.238 42 A HA -0.087 4.233 4.320 -0.000 0.000 0.208 42 A C 1.371 178.956 177.584 0.001 0.000 1.177 42 A CA 0.801 52.843 52.037 0.008 0.000 0.804 42 A CB -0.710 18.293 19.000 0.005 0.000 0.823 42 A HN 0.869 nan 8.150 nan 0.000 0.482 43 D N 0.604 121.002 120.400 -0.004 0.000 2.280 43 D HA -0.172 4.468 4.640 -0.000 0.000 0.206 43 D C 1.364 177.652 176.300 -0.020 0.000 0.988 43 D CA 1.600 55.592 54.000 -0.014 0.000 0.886 43 D CB -0.653 40.136 40.800 -0.017 0.000 0.914 43 D HN 0.338 nan 8.370 nan 0.000 0.473 44 S N -0.466 115.226 115.700 -0.014 0.000 2.447 44 S HA -0.089 4.381 4.470 -0.000 0.000 0.233 44 S C 2.007 176.591 174.600 -0.025 0.000 1.006 44 S CA 1.508 59.696 58.200 -0.020 0.000 0.957 44 S CB -0.176 63.022 63.200 -0.002 0.000 0.773 44 S HN 0.699 nan 8.310 nan 0.000 0.507 45 T N -0.381 114.163 114.554 -0.017 0.000 3.000 45 T HA 0.216 4.566 4.350 -0.000 0.000 0.248 45 T C 1.593 176.282 174.700 -0.019 0.000 1.034 45 T CA -0.082 62.007 62.100 -0.018 0.000 1.060 45 T CB -0.177 68.686 68.868 -0.009 0.000 0.983 45 T HN 0.226 nan 8.240 nan 0.000 0.482 46 R N 1.198 121.690 120.500 -0.014 0.000 2.140 46 R HA -0.087 4.253 4.340 -0.000 0.000 0.250 46 R C 1.992 178.301 176.300 0.015 0.000 1.150 46 R CA 1.657 57.755 56.100 -0.003 0.000 0.966 46 R CB -0.704 29.591 30.300 -0.009 0.000 0.869 46 R HN 0.450 nan 8.270 nan 0.000 0.445 47 L N 0.354 121.576 121.223 -0.002 0.000 2.395 47 L HA -0.078 4.262 4.340 -0.000 0.000 0.218 47 L C 2.001 178.911 176.870 0.066 0.000 1.130 47 L CA 0.150 54.999 54.840 0.015 0.000 0.826 47 L CB -0.131 41.896 42.059 -0.053 0.000 0.941 47 L HN 0.253 nan 8.230 nan 0.000 0.451 48 I N -0.380 120.201 120.570 0.018 0.000 2.494 48 I HA -0.114 4.056 4.170 -0.000 0.000 0.250 48 I C 2.139 178.184 176.117 -0.120 0.000 1.112 48 I CA 1.294 62.596 61.300 0.004 0.000 1.438 48 I CB -0.477 37.520 38.000 -0.005 0.000 1.111 48 I HN 0.236 nan 8.210 nan 0.000 0.431 49 L N -0.586 120.579 121.223 -0.097 0.000 2.529 49 L HA 0.093 4.433 4.340 -0.000 0.000 0.223 49 L C 0.808 177.602 176.870 -0.126 0.000 1.113 49 L CA 0.304 55.053 54.840 -0.153 0.000 0.861 49 L CB -0.559 41.464 42.059 -0.060 0.000 1.012 49 L HN 0.366 nan 8.230 nan 0.000 0.461 50 H N -1.394 117.671 119.070 -0.010 0.000 3.366 50 H HA -0.167 4.389 4.556 -0.000 0.000 0.233 50 H C 0.716 176.034 175.328 -0.016 0.000 1.102 50 H CA 0.083 56.121 56.048 -0.017 0.000 1.184 50 H CB -1.418 28.340 29.762 -0.006 0.000 1.216 50 H HN 0.526 nan 8.280 nan 0.000 0.317 51 S N 0.355 116.100 115.700 0.075 0.000 2.585 51 S HA 0.357 4.827 4.470 -0.000 0.000 0.277 51 S C 1.156 175.768 174.600 0.021 0.000 1.241 51 S CA -0.464 57.759 58.200 0.037 0.000 1.041 51 S CB 2.812 66.022 63.200 0.017 0.000 0.987 51 S HN 0.257 nan 8.310 nan 0.000 0.512 52 K N 1.578 121.984 120.400 0.011 0.000 2.148 52 K HA 0.195 4.515 4.320 -0.000 0.000 0.204 52 K C 0.430 177.030 176.600 -0.000 0.000 1.050 52 K CA 1.277 57.565 56.287 0.001 0.000 0.942 52 K CB -0.408 32.091 32.500 -0.002 0.000 0.724 52 K HN 0.886 nan 8.250 nan 0.000 0.446 53 A N -0.573 122.248 122.820 0.002 0.000 2.566 53 A HA 0.551 4.871 4.320 -0.000 0.000 0.292 53 A C -1.614 175.971 177.584 0.001 0.000 1.112 53 A CA -0.751 51.287 52.037 0.001 0.000 0.707 53 A CB 1.374 20.375 19.000 0.000 0.000 1.302 53 A HN 0.165 nan 8.150 nan 0.000 0.409 54 Q N 0.671 120.472 119.800 0.000 0.000 2.394 54 Q HA 0.295 4.635 4.340 -0.000 0.000 0.273 54 Q C -1.184 174.815 176.000 -0.001 0.000 1.089 54 Q CA -0.748 55.055 55.803 -0.001 0.000 0.812 54 Q CB 1.457 30.195 28.738 -0.001 0.000 1.353 54 Q HN 0.851 nan 8.270 nan 0.000 0.438 55 N N 2.628 121.326 118.700 -0.004 0.000 2.431 55 N HA 0.030 4.770 4.740 -0.000 0.000 0.265 55 N C 0.118 175.621 175.510 -0.011 0.000 1.184 55 N CA 0.379 53.424 53.050 -0.009 0.000 0.943 55 N CB 0.975 39.456 38.487 -0.010 0.000 1.080 55 N HN 0.644 nan 8.380 nan 0.000 0.477 56 T N -0.530 114.016 114.554 -0.014 0.000 2.793 56 T HA 0.295 4.645 4.350 -0.000 0.000 0.299 56 T C 1.546 176.218 174.700 -0.046 0.000 1.038 56 T CA -0.371 61.718 62.100 -0.017 0.000 0.948 56 T CB 0.565 69.429 68.868 -0.007 0.000 1.231 56 T HN 0.324 nan 8.240 nan 0.000 0.538 57 I N -0.022 120.514 120.570 -0.056 0.000 3.228 57 I HA -0.008 4.162 4.170 -0.000 0.000 0.279 57 I C 2.294 178.359 176.117 -0.086 0.000 1.221 57 I CA 0.157 61.393 61.300 -0.108 0.000 1.458 57 I CB -0.110 37.822 38.000 -0.114 0.000 1.105 57 I HN 0.494 nan 8.210 nan 0.000 0.445 58 M N 0.667 120.237 119.600 -0.050 0.000 2.077 58 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 58 M C 2.032 178.307 176.300 -0.041 0.000 1.070 58 M CA 1.703 56.979 55.300 -0.040 0.000 1.125 58 M CB -1.201 31.386 32.600 -0.022 0.000 1.339 58 M HN 0.300 nan 8.290 nan 0.000 0.409 59 E N -1.126 119.053 120.200 -0.035 0.000 2.494 59 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 59 E C 1.528 178.104 176.600 -0.040 0.000 1.074 59 E CA 0.406 56.787 56.400 -0.031 0.000 0.867 59 E CB -0.070 29.618 29.700 -0.021 0.000 0.924 59 E HN 0.275 nan 8.360 nan 0.000 0.502 60 M N 0.911 120.475 119.600 -0.061 0.000 2.557 60 M HA 0.241 4.721 4.480 -0.000 0.000 0.262 60 M C 2.131 178.385 176.300 -0.077 0.000 1.168 60 M CA 1.189 56.444 55.300 -0.074 0.000 1.194 60 M CB 0.055 32.588 32.600 -0.112 0.000 1.311 60 M HN 0.242 nan 8.290 nan 0.000 0.489 61 A N -0.382 122.384 122.820 -0.089 0.000 1.872 61 A HA 0.125 4.445 4.320 -0.000 0.000 0.214 61 A C 2.224 179.779 177.584 -0.049 0.000 1.187 61 A CA 1.800 53.790 52.037 -0.079 0.000 0.614 61 A CB -1.202 17.745 19.000 -0.087 0.000 0.826 61 A HN 0.463 nan 8.150 nan 0.000 0.442 62 A N -0.401 122.395 122.820 -0.039 0.000 2.014 62 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 62 A C 1.461 179.031 177.584 -0.023 0.000 1.163 62 A CA 1.439 53.459 52.037 -0.028 0.000 0.652 62 A CB -0.279 18.707 19.000 -0.023 0.000 0.808 62 A HN 0.492 nan 8.150 nan 0.000 0.449 63 E N -0.913 119.271 120.200 -0.026 0.000 2.335 63 E HA 0.495 4.845 4.350 -0.000 0.000 0.191 63 E C 0.445 177.032 176.600 -0.021 0.000 1.077 63 E CA 0.539 56.926 56.400 -0.021 0.000 1.010 63 E CB 0.349 30.038 29.700 -0.020 0.000 1.141 63 E HN 0.523 nan 8.360 nan 0.000 0.452 64 A N -1.093 121.713 122.820 -0.023 0.000 2.584 64 A HA 0.555 4.875 4.320 -0.000 0.000 0.220 64 A C 1.179 178.753 177.584 -0.017 0.000 1.182 64 A CA 0.080 52.106 52.037 -0.019 0.000 1.043 64 A CB -0.288 18.696 19.000 -0.025 0.000 1.164 64 A HN 0.311 nan 8.150 nan 0.000 0.506 65 G N -0.602 108.187 108.800 -0.018 0.000 4.045 65 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.261 65 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.261 65 G C 0.583 175.472 174.900 -0.018 0.000 1.772 65 G CA 0.735 45.826 45.100 -0.014 0.000 1.264 65 G HN 1.387 nan 8.290 nan 0.000 0.609 66 T N -1.505 113.039 114.554 -0.017 0.000 2.804 66 T HA 0.610 4.960 4.350 -0.000 0.000 0.272 66 T C 1.219 175.898 174.700 -0.035 0.000 0.986 66 T CA 0.967 63.056 62.100 -0.019 0.000 0.999 66 T CB 1.592 70.458 68.868 -0.003 0.000 1.307 66 T HN 1.198 nan 8.240 nan 0.000 0.586 67 V N 0.727 120.620 119.914 -0.035 0.000 2.878 67 V HA 0.119 4.239 4.120 -0.000 0.000 0.250 67 V C 2.068 178.174 176.094 0.021 0.000 1.075 67 V CA 1.687 63.942 62.300 -0.076 0.000 1.096 67 V CB -0.481 31.295 31.823 -0.079 0.000 0.724 67 V HN 0.826 nan 8.190 nan 0.000 0.467 68 E N 1.256 121.500 120.200 0.073 0.000 2.265 68 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 68 E C 1.516 178.184 176.600 0.112 0.000 0.996 68 E CA 1.582 58.053 56.400 0.118 0.000 0.832 68 E CB -0.223 29.521 29.700 0.073 0.000 0.756 68 E HN 0.990 nan 8.360 nan 0.000 0.491 69 D N -1.192 119.249 120.400 0.069 0.000 2.354 69 D HA -0.014 4.626 4.640 -0.000 0.000 0.209 69 D C 0.138 176.479 176.300 0.069 0.000 1.015 69 D CA -0.002 54.033 54.000 0.058 0.000 0.867 69 D CB -0.107 40.711 40.800 0.029 0.000 0.933 69 D HN 0.082 nan 8.370 nan 0.000 0.520 70 L N 1.950 123.210 121.223 0.061 0.000 2.416 70 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 70 L C 0.889 177.889 176.870 0.217 0.000 1.161 70 L CA -0.222 54.644 54.840 0.043 0.000 0.845 70 L CB 0.409 42.371 42.059 -0.162 0.000 1.119 70 L HN 0.202 nan 8.230 nan 0.000 0.464 71 E N 3.059 123.371 120.200 0.186 0.000 2.249 71 E HA 0.170 4.520 4.350 -0.000 0.000 0.263 71 E C 0.456 177.218 176.600 0.271 0.000 0.950 71 E CA -0.859 55.685 56.400 0.239 0.000 0.827 71 E CB 1.816 31.586 29.700 0.118 0.000 1.220 71 E HN 0.327 nan 8.360 nan 0.000 0.411 72 L N 1.227 122.587 121.223 0.229 0.000 2.081 72 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 72 L C 1.957 178.901 176.870 0.123 0.000 1.080 72 L CA 2.129 57.082 54.840 0.189 0.000 0.754 72 L CB -0.704 41.394 42.059 0.063 0.000 0.893 72 L HN 0.611 nan 8.230 nan 0.000 0.433 73 E N -0.213 120.035 120.200 0.078 0.000 2.097 73 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 73 E C 1.599 178.225 176.600 0.044 0.000 1.000 73 E CA 1.611 58.039 56.400 0.048 0.000 0.804 73 E CB -0.491 29.229 29.700 0.033 0.000 0.740 73 E HN 0.733 nan 8.360 nan 0.000 0.454 74 D N -0.273 120.158 120.400 0.050 0.000 2.340 74 D HA -0.017 4.623 4.640 -0.000 0.000 0.220 74 D C 1.227 177.543 176.300 0.027 0.000 1.039 74 D CA 0.294 54.313 54.000 0.031 0.000 0.866 74 D CB 0.523 41.336 40.800 0.021 0.000 0.913 74 D HN 0.119 nan 8.370 nan 0.000 0.523 75 V N 0.224 120.171 119.914 0.055 0.000 3.307 75 V HA 0.106 4.226 4.120 -0.000 0.000 0.244 75 V C 0.542 176.677 176.094 0.067 0.000 1.196 75 V CA 0.074 62.406 62.300 0.053 0.000 1.132 75 V CB 1.093 32.967 31.823 0.085 0.000 0.875 75 V HN 0.206 nan 8.190 nan 0.000 0.468 76 L N 2.248 123.517 121.223 0.077 0.000 2.276 76 L HA 0.602 4.942 4.340 -0.000 0.000 0.286 76 L C -0.671 176.212 176.870 0.021 0.000 1.024 76 L CA 0.113 54.984 54.840 0.052 0.000 0.826 76 L CB 0.958 43.053 42.059 0.061 0.000 1.211 76 L HN 0.167 nan 8.230 nan 0.000 0.422 77 K N 2.664 123.067 120.400 0.005 0.000 2.385 77 K HA 0.833 5.153 4.320 -0.000 0.000 0.248 77 K C -0.731 175.855 176.600 -0.024 0.000 0.955 77 K CA -0.399 55.882 56.287 -0.010 0.000 0.816 77 K CB 2.221 34.713 32.500 -0.013 0.000 1.250 77 K HN 0.603 nan 8.250 nan 0.000 0.434 78 A N 0.713 123.513 122.820 -0.033 0.000 2.324 78 A HA 0.808 5.128 4.320 -0.000 0.000 0.330 78 A C 0.053 177.602 177.584 -0.060 0.000 1.165 78 A CA -0.005 52.005 52.037 -0.045 0.000 0.813 78 A CB 1.160 20.132 19.000 -0.046 0.000 1.197 78 A HN 0.692 nan 8.150 nan 0.000 0.484 79 G N -0.481 108.279 108.800 -0.067 0.000 3.286 79 G HA2 0.433 4.393 3.960 -0.000 0.000 0.166 79 G HA3 0.433 4.393 3.960 -0.000 0.000 0.166 79 G C -0.373 174.497 174.900 -0.051 0.000 1.155 79 G CA -0.516 44.526 45.100 -0.096 0.000 0.871 79 G HN 0.878 nan 8.290 nan 0.000 0.637 80 Y N 1.309 121.528 120.300 -0.134 0.000 2.810 80 Y HA 0.269 4.819 4.550 -0.000 0.000 0.332 80 Y C 1.533 177.408 175.900 -0.042 0.000 1.243 80 Y CA 1.541 59.605 58.100 -0.059 0.000 1.537 80 Y CB 0.485 38.938 38.460 -0.012 0.000 1.265 80 Y HN 1.249 nan 8.280 nan 0.000 0.572 81 G N 2.951 111.308 108.800 -0.738 0.000 2.353 81 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.258 81 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.258 81 G C 0.905 175.630 174.900 -0.291 0.000 1.013 81 G CA 0.608 45.314 45.100 -0.657 0.000 0.622 81 G HN 2.235 nan 8.290 nan 0.000 0.535 82 G N -2.006 106.678 108.800 -0.193 0.000 2.245 82 G HA2 0.175 4.135 3.960 -0.000 0.000 0.130 82 G HA3 0.175 4.135 3.960 -0.000 0.000 0.130 82 G C 0.003 174.851 174.900 -0.086 0.000 1.040 82 G CA 0.304 45.336 45.100 -0.114 0.000 0.713 82 G HN 1.535 nan 8.290 nan 0.000 0.488 83 V N 1.531 121.397 119.914 -0.080 0.000 2.389 83 V HA 0.267 4.387 4.120 -0.000 0.000 0.264 83 V C 0.957 177.027 176.094 -0.041 0.000 1.049 83 V CA -0.195 62.077 62.300 -0.047 0.000 0.932 83 V CB 1.049 32.859 31.823 -0.022 0.000 1.011 83 V HN 0.326 nan 8.190 nan 0.000 0.475 84 K N 4.483 124.858 120.400 -0.042 0.000 2.322 84 K HA 0.507 4.827 4.320 -0.000 0.000 0.283 84 K C -0.314 176.262 176.600 -0.040 0.000 1.042 84 K CA -0.190 56.070 56.287 -0.045 0.000 0.958 84 K CB 0.626 33.090 32.500 -0.060 0.000 0.984 84 K HN 0.917 nan 8.250 nan 0.000 0.473 85 C N -0.044 119.239 119.300 -0.028 0.000 3.082 85 C HA 0.749 5.209 4.460 -0.000 0.000 0.324 85 C C -0.637 174.352 174.990 -0.000 0.000 1.210 85 C CA -1.131 57.875 59.018 -0.019 0.000 1.366 85 C CB 0.634 28.363 27.740 -0.019 0.000 1.756 85 C HN 0.613 nan 8.230 nan 0.000 0.485 86 V N 1.182 121.103 119.914 0.012 0.000 2.971 86 V HA 0.717 4.837 4.120 -0.000 0.000 0.309 86 V C -1.462 174.656 176.094 0.040 0.000 1.130 86 V CA 0.058 62.379 62.300 0.035 0.000 0.964 86 V CB 2.111 33.975 31.823 0.069 0.000 1.029 86 V HN 1.000 nan 8.190 nan 0.000 0.427 87 E N 2.207 122.429 120.200 0.036 0.000 2.212 87 E HA 0.436 4.786 4.350 -0.000 0.000 0.268 87 E C 0.140 176.765 176.600 0.041 0.000 0.902 87 E CA -0.099 56.325 56.400 0.040 0.000 0.779 87 E CB 2.274 31.989 29.700 0.025 0.000 1.172 87 E HN 0.716 nan 8.360 nan 0.000 0.409 88 S N 1.648 117.383 115.700 0.058 0.000 2.355 88 S HA 0.248 4.718 4.470 -0.000 0.000 0.216 88 S C 0.565 175.182 174.600 0.028 0.000 1.037 88 S CA 1.069 59.299 58.200 0.050 0.000 0.955 88 S CB -0.026 63.222 63.200 0.081 0.000 0.877 88 S HN 0.825 nan 8.310 nan 0.000 0.488 89 G N -0.670 108.155 108.800 0.042 0.000 2.911 89 G HA2 0.215 4.175 3.960 -0.000 0.000 0.686 89 G HA3 0.215 4.175 3.960 -0.000 0.000 0.686 89 G C -0.112 174.812 174.900 0.039 0.000 1.136 89 G CA -0.484 44.635 45.100 0.033 0.000 0.764 89 G HN 0.826 nan 8.290 nan 0.000 0.626 90 G N 2.431 111.262 108.800 0.053 0.000 2.696 90 G HA2 0.612 4.572 3.960 -0.000 0.000 0.329 90 G HA3 0.612 4.572 3.960 -0.000 0.000 0.329 90 G C -0.464 174.448 174.900 0.020 0.000 0.973 90 G CA -0.539 44.595 45.100 0.057 0.000 1.257 90 G HN 0.549 nan 8.290 nan 0.000 0.456 91 P HA -0.213 nan 4.420 nan 0.000 0.216 91 P C 0.454 177.750 177.300 -0.008 0.000 1.151 91 P CA 1.465 64.555 63.100 -0.017 0.000 0.953 91 P CB 0.382 32.061 31.700 -0.036 0.000 0.789 92 E N -2.105 118.092 120.200 -0.006 0.000 2.311 92 E HA 0.241 4.591 4.350 -0.000 0.000 0.281 92 E C -2.801 173.802 176.600 0.005 0.000 0.905 92 E CA -2.455 53.944 56.400 -0.001 0.000 0.778 92 E CB 0.992 30.688 29.700 -0.007 0.000 1.240 92 E HN -0.077 nan 8.360 nan 0.000 0.410 93 P HA 0.093 nan 4.420 nan 0.000 0.257 93 P C 0.586 177.894 177.300 0.014 0.000 1.227 93 P CA 1.320 64.431 63.100 0.018 0.000 0.981 93 P CB 0.317 32.029 31.700 0.020 0.000 1.044 94 G N 2.201 111.009 108.800 0.013 0.000 2.339 94 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.209 94 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.209 94 G C -0.235 174.666 174.900 0.002 0.000 1.015 94 G CA -0.186 44.920 45.100 0.010 0.000 0.635 94 G HN 0.489 nan 8.290 nan 0.000 0.499 95 V N 1.552 121.464 119.914 -0.003 0.000 2.459 95 V HA 0.796 4.916 4.120 -0.000 0.000 0.295 95 V C 0.960 177.042 176.094 -0.020 0.000 1.029 95 V CA 0.170 62.464 62.300 -0.011 0.000 0.874 95 V CB 0.736 32.553 31.823 -0.010 0.000 0.985 95 V HN 2.136 nan 8.190 nan 0.000 0.438 96 G N 2.482 111.265 108.800 -0.027 0.000 2.750 96 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 96 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 96 G C -0.094 174.767 174.900 -0.065 0.000 1.395 96 G CA -0.352 44.722 45.100 -0.042 0.000 0.918 96 G HN 1.325 nan 8.290 nan 0.000 0.594 97 C N 3.207 122.456 119.300 -0.086 0.000 2.648 97 C HA 0.575 5.035 4.460 -0.000 0.000 0.419 97 C C 2.223 177.095 174.990 -0.196 0.000 1.352 97 C CA 0.754 59.688 59.018 -0.140 0.000 1.816 97 C CB -0.335 27.319 27.740 -0.144 0.000 2.598 97 C HN 2.013 nan 8.230 nan 0.000 0.598 98 A N 5.091 127.735 122.820 -0.292 0.000 1.902 98 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 98 A C 2.227 179.465 177.584 -0.577 0.000 1.181 98 A CA 2.083 53.868 52.037 -0.419 0.000 0.623 98 A CB -1.187 17.475 19.000 -0.564 0.000 0.818 98 A HN 1.263 nan 8.150 nan 0.000 0.443 99 G N -0.672 107.722 108.800 -0.676 0.000 2.421 99 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 99 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 99 G C 1.723 176.478 174.900 -0.242 0.000 1.171 99 G CA 0.761 45.562 45.100 -0.498 0.000 0.775 99 G HN 0.520 nan 8.290 nan 0.000 0.543 100 R N 0.312 120.699 120.500 -0.189 0.000 2.159 100 R HA -0.068 4.272 4.340 -0.000 0.000 0.237 100 R C 2.820 179.070 176.300 -0.083 0.000 1.131 100 R CA 0.909 56.941 56.100 -0.113 0.000 0.982 100 R CB -0.495 29.749 30.300 -0.093 0.000 0.868 100 R HN 0.385 nan 8.270 nan 0.000 0.453 101 G N 0.207 108.949 108.800 -0.097 0.000 2.422 101 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 101 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 101 G C 1.323 176.211 174.900 -0.019 0.000 1.146 101 G CA 0.563 45.629 45.100 -0.056 0.000 0.769 101 G HN 0.270 nan 8.290 nan 0.000 0.547 102 V N 0.779 120.683 119.914 -0.016 0.000 2.951 102 V HA 0.058 4.178 4.120 -0.000 0.000 0.255 102 V C 2.457 178.584 176.094 0.055 0.000 1.088 102 V CA 0.604 62.933 62.300 0.047 0.000 1.109 102 V CB -0.218 31.655 31.823 0.084 0.000 0.724 102 V HN 0.242 nan 8.190 nan 0.000 0.471 103 I N 0.231 120.806 120.570 0.008 0.000 2.353 103 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 103 I C 2.489 178.619 176.117 0.023 0.000 1.119 103 I CA 1.685 62.987 61.300 0.003 0.000 1.417 103 I CB -1.748 36.230 38.000 -0.036 0.000 1.078 103 I HN 0.290 nan 8.210 nan 0.000 0.421 104 T N 1.519 116.083 114.554 0.018 0.000 2.720 104 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 104 T C 2.065 176.817 174.700 0.085 0.000 1.037 104 T CA 1.640 63.760 62.100 0.034 0.000 1.144 104 T CB -0.201 68.671 68.868 0.007 0.000 0.864 104 T HN 0.443 nan 8.240 nan 0.000 0.444 105 A N 0.971 123.845 122.820 0.089 0.000 1.877 105 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 105 A C 2.295 180.018 177.584 0.232 0.000 1.186 105 A CA 1.268 53.392 52.037 0.144 0.000 0.620 105 A CB -0.726 18.346 19.000 0.120 0.000 0.822 105 A HN 0.564 nan 8.150 nan 0.000 0.443 106 I N -0.415 120.270 120.570 0.191 0.000 2.439 106 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 106 I C 1.887 178.067 176.117 0.105 0.000 1.139 106 I CA 1.433 62.854 61.300 0.202 0.000 1.438 106 I CB -0.293 37.825 38.000 0.196 0.000 1.085 106 I HN 0.427 nan 8.210 nan 0.000 0.427 107 N N 0.314 119.062 118.700 0.081 0.000 2.166 107 N HA -0.250 4.490 4.740 -0.000 0.000 0.186 107 N C 1.796 177.348 175.510 0.071 0.000 1.019 107 N CA 1.478 54.549 53.050 0.036 0.000 0.856 107 N CB -0.251 38.258 38.487 0.037 0.000 0.993 107 N HN 0.359 nan 8.380 nan 0.000 0.426 108 F N 1.781 121.744 119.950 0.022 0.000 2.102 108 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 108 F C 1.819 177.656 175.800 0.061 0.000 1.105 108 F CA 1.173 59.193 58.000 0.034 0.000 1.239 108 F CB -0.204 38.818 39.000 0.037 0.000 0.991 108 F HN -0.051 nan 8.300 nan 0.000 0.474 109 L N 0.558 121.852 121.223 0.118 0.000 2.042 109 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 109 L C 2.574 179.491 176.870 0.078 0.000 1.076 109 L CA 2.102 57.008 54.840 0.110 0.000 0.749 109 L CB -0.995 41.300 42.059 0.392 0.000 0.893 109 L HN 0.358 nan 8.230 nan 0.000 0.432 110 E N 0.587 120.787 120.200 -0.001 0.000 2.230 110 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 110 E C 1.709 178.250 176.600 -0.097 0.000 0.987 110 E CA 1.014 57.371 56.400 -0.072 0.000 0.841 110 E CB -0.234 29.248 29.700 -0.364 0.000 0.783 110 E HN 0.710 nan 8.360 nan 0.000 0.481 111 E N 1.395 121.510 120.200 -0.142 0.000 2.285 111 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 111 E C 1.431 177.919 176.600 -0.188 0.000 0.997 111 E CA 0.759 57.077 56.400 -0.137 0.000 0.845 111 E CB 0.035 29.671 29.700 -0.106 0.000 0.782 111 E HN 0.091 nan 8.360 nan 0.000 0.491 112 E N 0.520 120.525 120.200 -0.326 0.000 2.479 112 E HA 0.155 4.505 4.350 -0.000 0.000 0.193 112 E C 0.287 176.785 176.600 -0.170 0.000 1.049 112 E CA 0.615 56.818 56.400 -0.327 0.000 0.870 112 E CB 0.470 29.766 29.700 -0.673 0.000 0.944 112 E HN 0.429 nan 8.360 nan 0.000 0.492 113 G N 0.240 108.984 108.800 -0.094 0.000 2.385 113 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.294 113 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.294 113 G C 0.635 175.538 174.900 0.006 0.000 1.070 113 G CA 0.292 45.382 45.100 -0.017 0.000 1.172 113 G HN 0.388 nan 8.290 nan 0.000 0.516 114 A N -0.554 122.301 122.820 0.060 0.000 2.014 114 A HA 0.463 4.783 4.320 -0.000 0.000 0.210 114 A C 1.738 179.262 177.584 -0.100 0.000 1.188 114 A CA 1.560 53.585 52.037 -0.020 0.000 0.731 114 A CB -0.016 18.954 19.000 -0.049 0.000 0.858 114 A HN 0.643 nan 8.150 nan 0.000 0.464 115 Y N 0.820 121.099 120.300 -0.036 0.000 2.242 115 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 115 Y C 2.340 178.220 175.900 -0.033 0.000 1.137 115 Y CA 1.544 59.627 58.100 -0.029 0.000 1.181 115 Y CB -0.127 38.322 38.460 -0.019 0.000 0.989 115 Y HN 0.379 nan 8.280 nan 0.000 0.527 116 E N 0.465 120.728 120.200 0.104 0.000 2.171 116 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 116 E C 0.090 176.693 176.600 0.005 0.000 0.997 116 E CA 1.098 57.522 56.400 0.041 0.000 0.810 116 E CB -0.321 29.392 29.700 0.022 0.000 0.738 116 E HN 0.524 nan 8.360 nan 0.000 0.467 117 D N 1.025 121.415 120.400 -0.017 0.000 2.363 117 D HA -0.066 4.573 4.640 -0.000 0.000 0.240 117 D C 0.470 176.748 176.300 -0.036 0.000 1.236 117 D CA 0.228 54.209 54.000 -0.031 0.000 0.927 117 D CB 0.368 41.140 40.800 -0.046 0.000 1.150 117 D HN 0.053 nan 8.370 nan 0.000 0.458 118 D N 0.281 120.660 120.400 -0.034 0.000 2.387 118 D HA -0.082 4.558 4.640 -0.000 0.000 0.257 118 D C -0.153 176.120 176.300 -0.044 0.000 1.198 118 D CA -0.040 53.939 54.000 -0.035 0.000 0.945 118 D CB -0.706 40.078 40.800 -0.027 0.000 0.907 118 D HN 0.047 nan 8.370 nan 0.000 0.518 119 L N 1.090 122.277 121.223 -0.060 0.000 2.513 119 L HA 0.058 4.398 4.340 -0.000 0.000 0.272 119 L C 1.069 177.879 176.870 -0.100 0.000 1.187 119 L CA 0.596 55.394 54.840 -0.070 0.000 0.895 119 L CB 0.349 42.340 42.059 -0.112 0.000 1.147 119 L HN -0.150 nan 8.230 nan 0.000 0.483 120 D N 1.930 122.278 120.400 -0.086 0.000 2.183 120 D HA 0.076 4.716 4.640 -0.000 0.000 0.205 120 D C -0.447 175.497 176.300 -0.594 0.000 0.962 120 D CA 1.282 55.127 54.000 -0.258 0.000 0.849 120 D CB 0.184 40.941 40.800 -0.071 0.000 0.978 120 D HN 0.281 nan 8.370 nan 0.000 0.488 121 F N -0.475 119.441 119.950 -0.058 0.000 2.601 121 F HA 0.493 5.020 4.527 -0.000 0.000 0.309 121 F C -0.698 174.986 175.800 -0.194 0.000 1.089 121 F CA -1.223 56.692 58.000 -0.142 0.000 0.940 121 F CB 1.801 40.740 39.000 -0.102 0.000 1.273 121 F HN -0.421 nan 8.300 nan 0.000 0.450 122 V N 2.440 122.271 119.914 -0.139 0.000 2.656 122 V HA 0.531 4.651 4.120 -0.000 0.000 0.307 122 V C -1.243 174.575 176.094 -0.460 0.000 1.051 122 V CA -0.941 61.208 62.300 -0.252 0.000 0.893 122 V CB 2.141 33.803 31.823 -0.269 0.000 0.999 122 V HN 0.528 nan 8.190 nan 0.000 0.426 123 F N 3.099 122.914 119.950 -0.226 0.000 2.529 123 F HA 0.662 5.189 4.527 -0.000 0.000 0.320 123 F C -0.722 174.921 175.800 -0.262 0.000 1.118 123 F CA -0.705 57.226 58.000 -0.115 0.000 0.915 123 F CB 1.948 40.920 39.000 -0.047 0.000 1.161 123 F HN 0.359 nan 8.300 nan 0.000 0.445 124 Y N 1.753 122.214 120.300 0.269 0.000 2.328 124 Y HA 0.211 4.761 4.550 -0.000 0.000 0.333 124 Y C -0.011 175.944 175.900 0.092 0.000 0.958 124 Y CA -1.051 57.140 58.100 0.152 0.000 1.167 124 Y CB 1.146 39.679 38.460 0.122 0.000 1.151 124 Y HN 0.463 nan 8.280 nan 0.000 0.470 125 D N 4.412 124.907 120.400 0.159 0.000 2.352 125 D HA 0.298 4.938 4.640 -0.000 0.000 0.245 125 D C -1.138 175.147 176.300 -0.024 0.000 1.224 125 D CA 0.208 54.236 54.000 0.046 0.000 0.879 125 D CB 0.735 41.546 40.800 0.018 0.000 1.057 125 D HN 0.301 nan 8.370 nan 0.000 0.491 126 V N 4.575 124.374 119.914 -0.192 0.000 2.656 126 V HA 0.212 4.332 4.120 -0.000 0.000 0.307 126 V C 0.121 175.915 176.094 -0.501 0.000 1.051 126 V CA -1.100 60.976 62.300 -0.374 0.000 0.893 126 V CB 1.881 33.238 31.823 -0.776 0.000 0.999 126 V HN 0.429 nan 8.190 nan 0.000 0.426 127 L N 4.005 124.874 121.223 -0.589 0.000 2.418 127 L HA 0.654 4.994 4.340 -0.000 0.000 0.274 127 L C 0.667 177.156 176.870 -0.636 0.000 1.135 127 L CA 0.899 55.285 54.840 -0.757 0.000 0.870 127 L CB 0.455 41.759 42.059 -1.258 0.000 1.154 127 L HN 0.831 nan 8.230 nan 0.000 0.462 128 G N 3.495 112.154 108.800 -0.235 0.000 3.405 128 G HA2 0.371 4.331 3.960 -0.000 0.000 0.318 128 G HA3 0.371 4.331 3.960 -0.000 0.000 0.318 128 G C -0.488 174.392 174.900 -0.032 0.000 1.597 128 G CA -0.129 45.006 45.100 0.059 0.000 1.022 128 G HN 0.681 nan 8.290 nan 0.000 0.506 129 D N 1.242 121.576 120.400 -0.110 0.000 3.137 129 D HA 0.049 4.689 4.640 -0.000 0.000 0.236 129 D C 0.676 176.950 176.300 -0.044 0.000 1.557 129 D CA 0.219 54.179 54.000 -0.067 0.000 1.305 129 D CB 0.468 41.224 40.800 -0.073 0.000 1.065 129 D HN 0.123 nan 8.370 nan 0.000 0.290 130 V N 2.527 122.435 119.914 -0.011 0.000 2.387 130 V HA 0.243 4.363 4.120 -0.000 0.000 0.260 130 V C -0.164 175.999 176.094 0.115 0.000 1.054 130 V CA -0.354 61.978 62.300 0.054 0.000 0.967 130 V CB 1.023 32.909 31.823 0.105 0.000 1.036 130 V HN 0.153 nan 8.190 nan 0.000 0.481 131 V N 5.963 125.930 119.914 0.088 0.000 2.258 131 V HA 0.181 4.301 4.120 -0.000 0.000 0.258 131 V C 0.653 176.846 176.094 0.165 0.000 1.121 131 V CA -0.633 61.765 62.300 0.164 0.000 0.942 131 V CB -0.261 31.608 31.823 0.076 0.000 1.170 131 V HN 1.032 nan 8.190 nan 0.000 0.487 132 C N 2.065 121.514 119.300 0.248 0.000 2.517 132 C HA 0.755 5.215 4.460 -0.000 0.000 0.357 132 C C 2.261 177.342 174.990 0.151 0.000 1.485 132 C CA 0.174 59.295 59.018 0.172 0.000 2.148 132 C CB 0.420 28.262 27.740 0.170 0.000 2.019 132 C HN 0.734 nan 8.230 nan 0.000 0.576 133 G N 0.195 109.053 108.800 0.096 0.000 2.469 133 G HA2 0.071 4.031 3.960 -0.000 0.000 0.220 133 G HA3 0.071 4.031 3.960 -0.000 0.000 0.220 133 G C 1.445 176.362 174.900 0.029 0.000 1.136 133 G CA 1.214 46.361 45.100 0.078 0.000 0.759 133 G HN 1.213 nan 8.290 nan 0.000 0.562 134 G N -0.307 108.471 108.800 -0.036 0.000 2.395 134 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.214 134 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.214 134 G C 1.594 176.391 174.900 -0.173 0.000 1.177 134 G CA 0.545 45.536 45.100 -0.182 0.000 0.794 134 G HN 0.507 nan 8.290 nan 0.000 0.532 135 W N 1.057 122.400 121.300 0.072 0.000 2.418 135 W HA 0.347 5.007 4.660 0.000 0.000 0.292 135 W C 2.009 178.632 176.519 0.174 0.000 1.213 135 W CA 0.303 57.716 57.345 0.114 0.000 1.283 135 W CB 0.253 29.791 29.460 0.129 0.000 1.119 135 W HN 0.193 nan 8.180 nan 0.000 0.542 136 A N 0.697 123.720 122.820 0.338 0.000 2.990 136 A HA 0.310 4.630 4.320 -0.000 0.000 0.282 136 A C 0.602 178.250 177.584 0.106 0.000 1.688 136 A CA 0.324 52.502 52.037 0.234 0.000 1.391 136 A CB -0.484 18.651 19.000 0.224 0.000 1.112 136 A HN 0.382 nan 8.150 nan 0.000 0.588 137 M N 0.523 120.176 119.600 0.089 0.000 2.040 137 M HA 0.102 4.582 4.480 -0.000 0.000 0.338 137 M C -1.471 174.792 176.300 -0.062 0.000 0.905 137 M CA 0.173 55.447 55.300 -0.043 0.000 1.148 137 M CB 0.665 33.234 32.600 -0.052 0.000 2.135 137 M HN 0.306 nan 8.290 nan 0.000 0.728 138 P HA -0.014 nan 4.420 nan 0.000 0.222 138 P C 1.166 178.421 177.300 -0.074 0.000 1.147 138 P CA 1.239 64.287 63.100 -0.088 0.000 0.790 138 P CB 0.069 31.692 31.700 -0.128 0.000 0.780 139 I N -1.355 119.194 120.570 -0.036 0.000 2.339 139 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 139 I C 2.665 178.682 176.117 -0.166 0.000 1.096 139 I CA 0.786 62.058 61.300 -0.046 0.000 1.408 139 I CB -0.241 37.767 38.000 0.013 0.000 1.092 139 I HN -0.182 nan 8.210 nan 0.000 0.423 140 R N 1.115 121.377 120.500 -0.397 0.000 2.062 140 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 140 R C 1.634 177.683 176.300 -0.418 0.000 1.136 140 R CA 1.318 56.903 56.100 -0.857 0.000 0.948 140 R CB 0.072 29.784 30.300 -0.980 0.000 0.845 140 R HN 0.171 nan 8.270 nan 0.000 0.430 141 E N 0.872 120.913 120.200 -0.265 0.000 2.494 141 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 141 E C -0.103 176.418 176.600 -0.131 0.000 1.074 141 E CA 0.028 56.324 56.400 -0.173 0.000 0.867 141 E CB -0.332 29.284 29.700 -0.139 0.000 0.924 141 E HN 0.290 nan 8.360 nan 0.000 0.502 142 N N 1.373 119.998 118.700 -0.124 0.000 2.716 142 N HA -0.214 4.526 4.740 -0.000 0.000 0.250 142 N C 0.089 175.554 175.510 -0.076 0.000 1.033 142 N CA 0.523 53.525 53.050 -0.081 0.000 0.727 142 N CB -0.832 37.619 38.487 -0.061 0.000 0.950 142 N HN 0.010 nan 8.380 nan 0.000 0.541 143 K N -0.406 119.930 120.400 -0.107 0.000 2.404 143 K HA 0.421 4.741 4.320 -0.000 0.000 0.194 143 K C -0.035 176.500 176.600 -0.109 0.000 1.023 143 K CA 0.908 57.126 56.287 -0.115 0.000 1.094 143 K CB 0.593 32.990 32.500 -0.172 0.000 0.841 143 K HN 0.456 nan 8.250 nan 0.000 0.523 144 A N 0.167 122.934 122.820 -0.087 0.000 2.497 144 A HA 0.338 4.658 4.320 -0.000 0.000 0.280 144 A C -0.309 177.291 177.584 0.026 0.000 1.065 144 A CA -0.678 51.358 52.037 -0.002 0.000 0.781 144 A CB 1.128 20.091 19.000 -0.061 0.000 1.289 144 A HN -0.022 nan 8.150 nan 0.000 0.415 145 Q N 1.066 120.896 119.800 0.049 0.000 2.013 145 Q HA 0.021 4.361 4.340 -0.000 0.000 0.195 145 Q C 0.449 176.462 176.000 0.021 0.000 0.974 145 Q CA 1.873 57.693 55.803 0.028 0.000 0.826 145 Q CB -0.087 28.668 28.738 0.029 0.000 0.895 145 Q HN 0.892 nan 8.270 nan 0.000 0.448 146 E N 0.998 121.228 120.200 0.049 0.000 2.194 146 E HA 0.380 4.730 4.350 -0.000 0.000 0.284 146 E C -0.687 175.897 176.600 -0.027 0.000 1.035 146 E CA -0.137 56.252 56.400 -0.018 0.000 0.836 146 E CB 0.957 30.692 29.700 0.058 0.000 1.070 146 E HN 0.159 nan 8.360 nan 0.000 0.401 147 I N 2.867 123.328 120.570 -0.183 0.000 2.607 147 I HA 0.338 4.508 4.170 -0.000 0.000 0.305 147 I C -0.899 174.982 176.117 -0.394 0.000 0.995 147 I CA -1.101 60.151 61.300 -0.080 0.000 1.148 147 I CB 1.004 38.977 38.000 -0.046 0.000 1.323 147 I HN 0.517 nan 8.210 nan 0.000 0.461 148 Y N 4.952 125.370 120.300 0.197 0.000 2.386 148 Y HA 0.519 5.069 4.550 -0.000 0.000 0.334 148 Y C -0.489 175.510 175.900 0.165 0.000 1.002 148 Y CA -0.586 57.614 58.100 0.167 0.000 1.068 148 Y CB 1.637 40.207 38.460 0.183 0.000 1.203 148 Y HN 0.264 nan 8.280 nan 0.000 0.443 149 I N 4.352 125.064 120.570 0.237 0.000 2.330 149 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 149 I C -0.529 175.680 176.117 0.154 0.000 1.001 149 I CA -0.929 60.478 61.300 0.178 0.000 1.193 149 I CB 0.996 39.056 38.000 0.101 0.000 1.345 149 I HN 0.265 nan 8.210 nan 0.000 0.461 150 V N 5.987 125.981 119.914 0.135 0.000 2.649 150 V HA 0.447 4.567 4.120 -0.000 0.000 0.292 150 V C 0.287 176.419 176.094 0.063 0.000 1.055 150 V CA -0.181 62.173 62.300 0.090 0.000 1.023 150 V CB 1.024 32.887 31.823 0.067 0.000 0.992 150 V HN 1.079 nan 8.190 nan 0.000 0.480 151 C N 1.837 121.165 119.300 0.047 0.000 3.253 151 C HA 0.909 5.369 4.460 -0.000 0.000 0.362 151 C C -0.362 174.641 174.990 0.022 0.000 1.487 151 C CA -0.287 58.751 59.018 0.033 0.000 1.179 151 C CB 1.140 28.904 27.740 0.039 0.000 1.660 151 C HN 1.061 nan 8.230 nan 0.000 0.438 152 S N -0.921 114.790 115.700 0.017 0.000 2.671 152 S HA 0.741 5.211 4.470 -0.000 0.000 0.277 152 S C -0.100 174.503 174.600 0.006 0.000 1.165 152 S CA 0.155 58.363 58.200 0.013 0.000 0.822 152 S CB 0.970 64.172 63.200 0.004 0.000 1.150 152 S HN 2.442 nan 8.310 nan 0.000 0.479 153 G N 0.456 109.256 108.800 0.001 0.000 3.316 153 G HA2 0.434 4.394 3.960 -0.000 0.000 0.255 153 G HA3 0.434 4.394 3.960 -0.000 0.000 0.255 153 G C -0.161 174.727 174.900 -0.020 0.000 0.880 153 G CA -0.027 45.053 45.100 -0.033 0.000 1.956 153 G HN 0.614 nan 8.290 nan 0.000 0.634 154 E N 2.077 122.272 120.200 -0.009 0.000 2.321 154 E HA 0.211 4.561 4.350 -0.000 0.000 0.278 154 E C 0.959 177.568 176.600 0.014 0.000 0.902 154 E CA -0.855 55.547 56.400 0.004 0.000 0.758 154 E CB 1.611 31.317 29.700 0.009 0.000 1.213 154 E HN 0.041 nan 8.360 nan 0.000 0.426 155 M N 4.491 124.098 119.600 0.012 0.000 2.471 155 M HA -0.256 4.224 4.480 -0.000 0.000 0.260 155 M C 1.392 177.733 176.300 0.068 0.000 1.065 155 M CA 2.257 57.569 55.300 0.019 0.000 1.075 155 M CB -0.544 32.050 32.600 -0.011 0.000 1.258 155 M HN 0.695 nan 8.290 nan 0.000 0.457 156 M N -0.416 119.224 119.600 0.067 0.000 2.159 156 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 156 M C 2.300 178.668 176.300 0.113 0.000 1.063 156 M CA 1.961 57.331 55.300 0.118 0.000 1.110 156 M CB -1.943 30.703 32.600 0.077 0.000 1.374 156 M HN 0.552 nan 8.290 nan 0.000 0.411 157 A N -0.383 122.477 122.820 0.066 0.000 1.902 157 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 157 A C 2.210 179.827 177.584 0.054 0.000 1.181 157 A CA 1.556 53.621 52.037 0.047 0.000 0.623 157 A CB -0.513 18.504 19.000 0.028 0.000 0.818 157 A HN 0.497 nan 8.150 nan 0.000 0.443 158 M N -2.603 117.036 119.600 0.065 0.000 2.254 158 M HA -0.040 4.440 4.480 -0.000 0.000 0.265 158 M C 2.165 178.534 176.300 0.115 0.000 1.066 158 M CA 1.399 56.738 55.300 0.065 0.000 1.123 158 M CB -0.284 32.343 32.600 0.045 0.000 1.388 158 M HN 0.640 nan 8.290 nan 0.000 0.425 159 Y N 0.625 120.924 120.300 -0.003 0.000 2.286 159 Y HA -0.093 4.457 4.550 -0.000 0.000 0.293 159 Y C 2.385 178.287 175.900 0.004 0.000 1.124 159 Y CA 1.065 59.165 58.100 0.000 0.000 1.178 159 Y CB 0.057 38.518 38.460 0.002 0.000 1.010 159 Y HN 0.164 nan 8.280 nan 0.000 0.536 160 A N 0.634 123.442 122.820 -0.020 0.000 1.933 160 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 160 A C 2.335 179.868 177.584 -0.085 0.000 1.175 160 A CA 1.695 53.678 52.037 -0.091 0.000 0.628 160 A CB -1.362 17.631 19.000 -0.012 0.000 0.814 160 A HN 0.594 nan 8.150 nan 0.000 0.444 161 A N 0.105 122.907 122.820 -0.031 0.000 1.877 161 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 161 A C 2.081 179.633 177.584 -0.054 0.000 1.186 161 A CA 1.777 53.802 52.037 -0.020 0.000 0.620 161 A CB -0.812 18.194 19.000 0.010 0.000 0.822 161 A HN 0.690 nan 8.150 nan 0.000 0.443 162 N N -0.322 118.341 118.700 -0.063 0.000 2.166 162 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 162 N C 1.533 176.960 175.510 -0.137 0.000 1.019 162 N CA 1.582 54.588 53.050 -0.073 0.000 0.856 162 N CB -0.219 38.255 38.487 -0.023 0.000 0.993 162 N HN 0.681 nan 8.380 nan 0.000 0.426 163 N N 0.284 118.843 118.700 -0.236 0.000 2.244 163 N HA -0.023 4.717 4.740 -0.000 0.000 0.183 163 N C 1.754 177.176 175.510 -0.147 0.000 1.016 163 N CA 0.693 53.607 53.050 -0.226 0.000 0.866 163 N CB 0.087 38.389 38.487 -0.309 0.000 0.980 163 N HN 0.246 nan 8.380 nan 0.000 0.430 164 I N 0.392 120.882 120.570 -0.133 0.000 2.315 164 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 164 I C 1.942 177.968 176.117 -0.151 0.000 1.117 164 I CA 0.745 61.951 61.300 -0.157 0.000 1.404 164 I CB -0.157 37.748 38.000 -0.159 0.000 1.071 164 I HN 0.092 nan 8.210 nan 0.000 0.419 165 S N 0.876 116.508 115.700 -0.113 0.000 2.370 165 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 165 S C 1.934 176.478 174.600 -0.094 0.000 1.033 165 S CA 1.369 59.514 58.200 -0.092 0.000 1.011 165 S CB -0.244 62.917 63.200 -0.066 0.000 0.852 165 S HN 0.406 nan 8.310 nan 0.000 0.457 166 K N 0.732 121.073 120.400 -0.097 0.000 2.152 166 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 166 K C 2.327 178.856 176.600 -0.119 0.000 1.048 166 K CA 1.147 57.375 56.287 -0.099 0.000 0.933 166 K CB -0.475 31.968 32.500 -0.095 0.000 0.721 166 K HN 0.445 nan 8.250 nan 0.000 0.447 167 G N 1.166 109.901 108.800 -0.108 0.000 2.421 167 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 167 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 167 G C 1.470 176.339 174.900 -0.052 0.000 1.143 167 G CA 0.359 45.411 45.100 -0.079 0.000 0.784 167 G HN 0.128 nan 8.290 nan 0.000 0.541 168 I N 0.313 120.833 120.570 -0.082 0.000 2.286 168 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 168 I C 2.698 178.783 176.117 -0.052 0.000 1.104 168 I CA 0.316 61.583 61.300 -0.055 0.000 1.397 168 I CB -0.182 37.765 38.000 -0.088 0.000 1.072 168 I HN -0.001 nan 8.210 nan 0.000 0.417 169 V N 1.065 120.927 119.914 -0.087 0.000 2.343 169 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 169 V C 2.536 178.542 176.094 -0.147 0.000 1.051 169 V CA 1.834 64.077 62.300 -0.094 0.000 1.036 169 V CB -0.554 31.216 31.823 -0.089 0.000 0.654 169 V HN 0.325 nan 8.190 nan 0.000 0.451 170 K N -0.200 120.042 120.400 -0.264 0.000 2.097 170 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 170 K C 0.899 177.189 176.600 -0.516 0.000 1.049 170 K CA 1.549 57.547 56.287 -0.482 0.000 0.933 170 K CB -0.196 31.830 32.500 -0.789 0.000 0.717 170 K HN 0.576 nan 8.250 nan 0.000 0.442 171 Y N -0.978 119.299 120.300 -0.038 0.000 2.736 171 Y HA 0.442 4.992 4.550 -0.000 0.000 0.293 171 Y C 0.878 176.756 175.900 -0.036 0.000 1.062 171 Y CA -0.309 57.770 58.100 -0.035 0.000 1.247 171 Y CB 0.127 38.565 38.460 -0.037 0.000 1.200 171 Y HN 0.041 nan 8.280 nan 0.000 0.552 172 A N -0.229 122.620 122.820 0.049 0.000 2.044 172 A HA -0.037 4.283 4.320 -0.000 0.000 0.213 172 A C 1.949 179.546 177.584 0.022 0.000 1.169 172 A CA 0.582 52.633 52.037 0.024 0.000 0.724 172 A CB -0.118 18.877 19.000 -0.008 0.000 0.840 172 A HN 0.437 nan 8.150 nan 0.000 0.463 173 N N 0.685 119.398 118.700 0.020 0.000 2.364 173 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 173 N C 1.565 177.090 175.510 0.024 0.000 1.022 173 N CA 1.785 54.845 53.050 0.016 0.000 0.883 173 N CB 0.061 38.554 38.487 0.010 0.000 0.965 173 N HN 0.676 nan 8.380 nan 0.000 0.438 174 S N -1.091 114.633 115.700 0.042 0.000 2.930 174 S HA 0.200 4.670 4.470 -0.000 0.000 0.253 174 S C 1.160 175.774 174.600 0.024 0.000 1.083 174 S CA -0.182 58.037 58.200 0.033 0.000 0.836 174 S CB 0.055 63.281 63.200 0.045 0.000 0.814 174 S HN 0.175 nan 8.310 nan 0.000 0.467 175 G N 1.021 109.844 108.800 0.038 0.000 2.653 175 G HA2 0.449 4.409 3.960 -0.000 0.000 0.265 175 G HA3 0.449 4.409 3.960 -0.000 0.000 0.265 175 G C 0.095 175.003 174.900 0.012 0.000 1.237 175 G CA -0.043 45.068 45.100 0.020 0.000 0.946 175 G HN 0.363 nan 8.290 nan 0.000 0.522 176 S N -0.682 115.020 115.700 0.003 0.000 2.593 176 S HA 0.102 4.572 4.470 -0.000 0.000 0.236 176 S C 0.678 175.277 174.600 -0.001 0.000 0.991 176 S CA -0.227 57.974 58.200 0.001 0.000 0.963 176 S CB 0.309 63.508 63.200 -0.001 0.000 0.865 176 S HN 0.800 nan 8.310 nan 0.000 0.488 177 V N 1.923 121.837 119.914 0.000 0.000 2.403 177 V HA 0.475 4.595 4.120 -0.000 0.000 0.265 177 V C -0.090 175.991 176.094 -0.023 0.000 1.034 177 V CA -0.328 61.967 62.300 -0.010 0.000 1.036 177 V CB -0.341 31.480 31.823 -0.003 0.000 1.032 177 V HN 0.126 nan 8.190 nan 0.000 0.478 178 R N 4.031 124.509 120.500 -0.036 0.000 2.670 178 R HA 0.581 4.921 4.340 -0.000 0.000 0.289 178 R C -0.859 175.382 176.300 -0.098 0.000 0.965 178 R CA -1.233 54.836 56.100 -0.052 0.000 0.899 178 R CB 2.118 32.397 30.300 -0.035 0.000 1.173 178 R HN 0.749 nan 8.270 nan 0.000 0.456 179 L N 2.335 123.494 121.223 -0.108 0.000 2.325 179 L HA 0.310 4.650 4.340 -0.000 0.000 0.284 179 L C 1.204 177.956 176.870 -0.197 0.000 1.089 179 L CA 0.553 55.294 54.840 -0.164 0.000 0.836 179 L CB 0.954 42.947 42.059 -0.109 0.000 1.184 179 L HN 0.865 nan 8.230 nan 0.000 0.444 180 G N 3.483 112.031 108.800 -0.421 0.000 2.414 180 G HA2 0.346 4.306 3.960 -0.000 0.000 0.215 180 G HA3 0.346 4.306 3.960 -0.000 0.000 0.215 180 G C 0.531 175.361 174.900 -0.117 0.000 1.188 180 G CA 0.693 45.559 45.100 -0.391 0.000 0.783 180 G HN 1.054 nan 8.290 nan 0.000 0.537 181 G N -1.775 106.965 108.800 -0.100 0.000 2.428 181 G HA2 0.459 4.419 3.960 -0.000 0.000 0.304 181 G HA3 0.459 4.419 3.960 -0.000 0.000 0.304 181 G C -1.846 173.173 174.900 0.198 0.000 1.303 181 G CA -0.943 44.246 45.100 0.148 0.000 0.825 181 G HN 0.288 nan 8.290 nan 0.000 0.484 182 L N 0.327 121.661 121.223 0.185 0.000 2.329 182 L HA 0.621 4.961 4.340 -0.000 0.000 0.279 182 L C -0.558 176.424 176.870 0.187 0.000 1.014 182 L CA -0.779 54.160 54.840 0.165 0.000 0.814 182 L CB 1.980 44.102 42.059 0.105 0.000 1.257 182 L HN 0.326 nan 8.230 nan 0.000 0.424 183 I N 2.335 123.010 120.570 0.175 0.000 2.339 183 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 183 I C -0.239 175.941 176.117 0.104 0.000 0.994 183 I CA -0.294 61.095 61.300 0.149 0.000 1.191 183 I CB 1.770 39.846 38.000 0.127 0.000 1.343 183 I HN 0.568 nan 8.210 nan 0.000 0.458 184 C N 6.607 125.973 119.300 0.109 0.000 2.225 184 C HA 0.297 4.757 4.460 -0.000 0.000 0.328 184 C C 0.448 175.390 174.990 -0.080 0.000 1.187 184 C CA -0.550 58.512 59.018 0.074 0.000 1.665 184 C CB -1.050 26.813 27.740 0.205 0.000 2.253 184 C HN 0.801 nan 8.230 nan 0.000 0.497 185 N N 3.781 122.433 118.700 -0.080 0.000 2.401 185 N HA 0.137 4.877 4.740 -0.000 0.000 0.255 185 N C 0.017 175.414 175.510 -0.189 0.000 1.110 185 N CA 0.023 52.979 53.050 -0.156 0.000 0.949 185 N CB 0.653 39.098 38.487 -0.070 0.000 1.110 185 N HN 0.752 nan 8.380 nan 0.000 0.490 186 S N 2.643 118.107 115.700 -0.394 0.000 2.537 186 S HA 0.062 4.532 4.470 -0.000 0.000 0.286 186 S C 0.992 175.508 174.600 -0.140 0.000 1.299 186 S CA 0.036 58.049 58.200 -0.311 0.000 1.067 186 S CB 0.307 63.195 63.200 -0.519 0.000 0.864 186 S HN 0.603 nan 8.310 nan 0.000 0.494 187 R N 3.136 123.604 120.500 -0.052 0.000 2.468 187 R HA 0.175 4.515 4.340 -0.000 0.000 0.280 187 R C 0.267 176.569 176.300 0.003 0.000 0.963 187 R CA 0.028 56.115 56.100 -0.022 0.000 1.083 187 R CB -0.408 29.890 30.300 -0.005 0.000 1.200 187 R HN 0.891 nan 8.270 nan 0.000 0.541 188 N N 0.992 119.704 118.700 0.019 0.000 2.727 188 N HA -0.150 4.590 4.740 -0.000 0.000 0.251 188 N C -1.388 174.155 175.510 0.056 0.000 1.040 188 N CA 0.940 54.019 53.050 0.049 0.000 0.712 188 N CB -0.398 38.102 38.487 0.021 0.000 0.912 188 N HN 0.093 nan 8.380 nan 0.000 0.545 189 T N -0.787 113.813 114.554 0.076 0.000 2.918 189 T HA 0.200 4.550 4.350 -0.000 0.000 0.286 189 T C 0.905 175.654 174.700 0.082 0.000 1.026 189 T CA -0.425 61.715 62.100 0.066 0.000 1.031 189 T CB 1.754 70.656 68.868 0.056 0.000 1.046 189 T HN 0.185 nan 8.240 nan 0.000 0.479 190 D N 1.061 121.501 120.400 0.066 0.000 2.077 190 D HA -0.053 4.587 4.640 -0.000 0.000 0.193 190 D C 1.187 177.525 176.300 0.064 0.000 0.989 190 D CA 1.328 55.363 54.000 0.060 0.000 0.831 190 D CB 0.258 41.088 40.800 0.050 0.000 0.979 190 D HN 0.314 nan 8.370 nan 0.000 0.449 191 R N 0.384 120.942 120.500 0.097 0.000 3.179 191 R HA 0.209 4.549 4.340 -0.000 0.000 0.317 191 R C 1.029 177.378 176.300 0.082 0.000 1.331 191 R CA -0.115 56.065 56.100 0.133 0.000 1.184 191 R CB 0.409 30.871 30.300 0.270 0.000 1.408 191 R HN 0.285 nan 8.270 nan 0.000 0.598 192 E N 1.217 121.450 120.200 0.054 0.000 2.028 192 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 192 E C 1.032 177.643 176.600 0.019 0.000 0.988 192 E CA 1.723 58.149 56.400 0.044 0.000 0.799 192 E CB 0.241 30.034 29.700 0.156 0.000 0.755 192 E HN 0.442 nan 8.360 nan 0.000 0.447 193 D N 0.735 121.122 120.400 -0.020 0.000 2.158 193 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 193 D C 1.524 177.772 176.300 -0.086 0.000 0.995 193 D CA 1.282 55.196 54.000 -0.144 0.000 0.846 193 D CB -0.592 39.858 40.800 -0.585 0.000 0.941 193 D HN 0.257 nan 8.370 nan 0.000 0.456 194 E N -0.478 119.698 120.200 -0.039 0.000 2.047 194 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 194 E C 2.039 178.623 176.600 -0.026 0.000 0.987 194 E CA 0.505 56.944 56.400 0.066 0.000 0.799 194 E CB -0.183 29.682 29.700 0.275 0.000 0.752 194 E HN 0.179 nan 8.360 nan 0.000 0.449 195 L N 1.188 122.217 121.223 -0.323 0.000 2.046 195 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 195 L C 1.997 178.672 176.870 -0.326 0.000 1.077 195 L CA 1.508 55.882 54.840 -0.777 0.000 0.747 195 L CB -0.268 41.296 42.059 -0.825 0.000 0.896 195 L HN 0.121 nan 8.230 nan 0.000 0.432 196 I N -0.733 119.745 120.570 -0.152 0.000 2.353 196 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 196 I C 2.603 178.706 176.117 -0.022 0.000 1.119 196 I CA 1.127 62.395 61.300 -0.054 0.000 1.417 196 I CB -0.830 37.182 38.000 0.019 0.000 1.078 196 I HN 0.271 nan 8.210 nan 0.000 0.421 197 I N 0.827 121.388 120.570 -0.016 0.000 2.315 197 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 197 I C 2.653 178.782 176.117 0.020 0.000 1.117 197 I CA 1.152 62.458 61.300 0.010 0.000 1.404 197 I CB -0.194 37.810 38.000 0.008 0.000 1.071 197 I HN 0.113 nan 8.210 nan 0.000 0.419 198 A N 0.539 123.370 122.820 0.019 0.000 1.902 198 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 198 A C 2.206 179.806 177.584 0.027 0.000 1.181 198 A CA 1.422 53.494 52.037 0.059 0.000 0.623 198 A CB -0.729 18.348 19.000 0.129 0.000 0.818 198 A HN 0.394 nan 8.150 nan 0.000 0.443 199 L N -0.507 120.707 121.223 -0.015 0.000 2.156 199 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 199 L C 2.568 179.443 176.870 0.010 0.000 1.095 199 L CA 1.795 56.631 54.840 -0.007 0.000 0.770 199 L CB -0.640 41.403 42.059 -0.028 0.000 0.914 199 L HN 0.339 nan 8.230 nan 0.000 0.439 200 A N 0.920 123.749 122.820 0.015 0.000 1.845 200 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 200 A C 1.873 179.472 177.584 0.026 0.000 1.195 200 A CA 1.865 53.918 52.037 0.026 0.000 0.616 200 A CB -1.041 17.980 19.000 0.036 0.000 0.832 200 A HN 0.706 nan 8.150 nan 0.000 0.443 201 N N -0.867 117.850 118.700 0.028 0.000 2.461 201 N HA -0.033 4.707 4.740 -0.000 0.000 0.188 201 N C 1.066 176.591 175.510 0.024 0.000 1.134 201 N CA 0.707 53.773 53.050 0.026 0.000 0.878 201 N CB -0.164 38.341 38.487 0.029 0.000 0.972 201 N HN 0.267 nan 8.380 nan 0.000 0.456 202 K N 0.196 120.612 120.400 0.025 0.000 2.148 202 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 202 K C 1.015 177.625 176.600 0.016 0.000 1.050 202 K CA 0.438 56.739 56.287 0.024 0.000 0.942 202 K CB -0.087 32.430 32.500 0.028 0.000 0.724 202 K HN 0.196 nan 8.250 nan 0.000 0.446 203 L N -0.230 121.001 121.223 0.013 0.000 2.492 203 L HA 0.108 4.448 4.340 -0.000 0.000 0.223 203 L C 1.034 177.906 176.870 0.003 0.000 1.132 203 L CA 1.033 55.876 54.840 0.005 0.000 0.850 203 L CB -0.523 41.537 42.059 0.002 0.000 0.966 203 L HN 0.414 nan 8.230 nan 0.000 0.454 204 G N -0.896 107.909 108.800 0.010 0.000 2.171 204 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.238 204 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.238 204 G C 0.491 175.398 174.900 0.012 0.000 1.039 204 G CA 0.574 45.680 45.100 0.010 0.000 0.759 204 G HN 0.382 nan 8.290 nan 0.000 0.501 205 T N -1.425 113.140 114.554 0.017 0.000 2.555 205 T HA 0.749 5.099 4.350 -0.000 0.000 0.234 205 T C -0.721 174.001 174.700 0.038 0.000 0.837 205 T CA 0.890 63.004 62.100 0.024 0.000 1.163 205 T CB 1.414 70.292 68.868 0.016 0.000 1.556 205 T HN 1.024 nan 8.240 nan 0.000 0.520 206 Q N 0.899 120.732 119.800 0.055 0.000 2.511 206 Q HA 0.380 4.720 4.340 -0.000 0.000 0.289 206 Q C -1.410 174.640 176.000 0.084 0.000 1.021 206 Q CA -0.932 54.909 55.803 0.064 0.000 0.785 206 Q CB 1.429 30.209 28.738 0.070 0.000 1.472 206 Q HN 0.786 nan 8.270 nan 0.000 0.411 207 M N 3.754 123.401 119.600 0.079 0.000 2.261 207 M HA 0.235 4.715 4.480 -0.000 0.000 0.349 207 M C 0.330 176.702 176.300 0.120 0.000 1.305 207 M CA -0.166 55.194 55.300 0.100 0.000 1.240 207 M CB -0.011 32.636 32.600 0.078 0.000 1.394 207 M HN 0.905 nan 8.290 nan 0.000 0.438 208 I N 3.207 123.878 120.570 0.167 0.000 2.361 208 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 208 I C 0.031 176.288 176.117 0.232 0.000 1.133 208 I CA 1.440 62.855 61.300 0.193 0.000 1.413 208 I CB 0.141 38.290 38.000 0.248 0.000 1.073 208 I HN 0.789 nan 8.210 nan 0.000 0.424 209 H N -1.955 117.181 119.070 0.111 0.000 3.014 209 H HA 0.320 4.876 4.556 -0.000 0.000 0.337 209 H C -1.690 173.740 175.328 0.171 0.000 1.320 209 H CA -0.755 55.360 56.048 0.112 0.000 1.128 209 H CB 1.570 31.367 29.762 0.058 0.000 1.862 209 H HN -0.055 nan 8.280 nan 0.000 0.536 210 F N 4.158 123.930 119.950 -0.297 0.000 2.500 210 F HA 0.437 4.964 4.527 0.000 0.000 0.349 210 F C -1.257 174.508 175.800 -0.058 0.000 1.127 210 F CA -0.761 57.153 58.000 -0.143 0.000 0.998 210 F CB 0.823 39.709 39.000 -0.190 0.000 1.237 210 F HN 0.365 nan 8.300 nan 0.000 0.439 211 V N 6.227 125.959 119.914 -0.304 0.000 2.348 211 V HA 0.597 4.717 4.120 -0.000 0.000 0.270 211 V C -2.399 173.330 176.094 -0.608 0.000 1.037 211 V CA -1.944 60.148 62.300 -0.347 0.000 0.872 211 V CB 0.264 31.934 31.823 -0.255 0.000 1.002 211 V HN 0.578 nan 8.190 nan 0.000 0.464 212 P HA 0.220 nan 4.420 nan 0.000 0.273 212 P C -0.489 176.654 177.300 -0.262 0.000 1.250 212 P CA -0.496 62.342 63.100 -0.437 0.000 0.793 212 P CB 0.878 32.470 31.700 -0.180 0.000 1.011 213 R N 1.486 121.886 120.500 -0.167 0.000 2.248 213 R HA 0.234 4.574 4.340 -0.000 0.000 0.337 213 R C -0.175 176.087 176.300 -0.063 0.000 1.085 213 R CA 0.071 56.112 56.100 -0.097 0.000 0.934 213 R CB -0.074 30.189 30.300 -0.062 0.000 1.034 213 R HN 0.479 nan 8.270 nan 0.000 0.465 214 D N 1.320 121.687 120.400 -0.055 0.000 2.498 214 D HA 0.148 4.788 4.640 -0.000 0.000 0.247 214 D C 0.386 176.681 176.300 -0.008 0.000 1.070 214 D CA -0.561 53.423 54.000 -0.027 0.000 0.842 214 D CB 1.319 42.102 40.800 -0.029 0.000 1.361 214 D HN 0.279 nan 8.370 nan 0.000 0.484 215 N N 1.624 120.324 118.700 -0.000 0.000 2.571 215 N HA -0.052 4.688 4.740 -0.000 0.000 0.189 215 N C 1.585 177.102 175.510 0.012 0.000 1.154 215 N CA 0.229 53.280 53.050 0.001 0.000 0.907 215 N CB 0.515 39.003 38.487 0.002 0.000 0.977 215 N HN 0.245 nan 8.380 nan 0.000 0.449 216 V N 0.211 120.147 119.914 0.036 0.000 2.759 216 V HA -0.125 3.995 4.120 -0.000 0.000 0.256 216 V C 2.298 178.421 176.094 0.047 0.000 1.080 216 V CA 0.818 63.166 62.300 0.081 0.000 1.101 216 V CB -0.210 31.676 31.823 0.104 0.000 0.698 216 V HN 0.053 nan 8.190 nan 0.000 0.477 217 V N -0.511 119.421 119.914 0.030 0.000 2.295 217 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 217 V C 2.545 178.603 176.094 -0.060 0.000 1.049 217 V CA 1.867 64.173 62.300 0.011 0.000 1.024 217 V CB -0.595 31.250 31.823 0.037 0.000 0.648 217 V HN 0.480 nan 8.190 nan 0.000 0.447 218 Q N -0.003 119.763 119.800 -0.056 0.000 2.096 218 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 218 Q C 2.339 178.258 176.000 -0.136 0.000 0.982 218 Q CA 1.761 57.517 55.803 -0.078 0.000 0.850 218 Q CB -0.448 28.260 28.738 -0.050 0.000 0.901 218 Q HN 0.538 nan 8.270 nan 0.000 0.422 219 R N -0.147 120.255 120.500 -0.164 0.000 2.092 219 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 219 R C 2.127 178.067 176.300 -0.600 0.000 1.119 219 R CA 1.247 57.168 56.100 -0.298 0.000 0.970 219 R CB -0.594 29.574 30.300 -0.221 0.000 0.864 219 R HN 0.288 nan 8.270 nan 0.000 0.440 220 A N 1.425 123.899 122.820 -0.577 0.000 1.855 220 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 220 A C 1.776 179.151 177.584 -0.348 0.000 1.191 220 A CA 1.403 53.085 52.037 -0.592 0.000 0.613 220 A CB -0.304 18.535 19.000 -0.267 0.000 0.829 220 A HN 0.223 nan 8.150 nan 0.000 0.442 221 E N 0.158 120.226 120.200 -0.221 0.000 2.204 221 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 221 E C 1.954 178.462 176.600 -0.152 0.000 0.990 221 E CA 0.948 57.257 56.400 -0.152 0.000 0.821 221 E CB -0.513 29.123 29.700 -0.105 0.000 0.750 221 E HN 0.727 nan 8.360 nan 0.000 0.477 222 I N 0.858 121.317 120.570 -0.184 0.000 2.142 222 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 222 I C 1.901 177.921 176.117 -0.162 0.000 1.078 222 I CA 1.137 62.344 61.300 -0.154 0.000 1.343 222 I CB -0.059 37.846 38.000 -0.158 0.000 1.046 222 I HN -0.049 nan 8.210 nan 0.000 0.405 223 R N 0.616 120.975 120.500 -0.234 0.000 2.328 223 R HA 0.030 4.370 4.340 -0.000 0.000 0.200 223 R C 0.335 176.515 176.300 -0.201 0.000 0.983 223 R CA 0.017 55.994 56.100 -0.205 0.000 1.062 223 R CB -0.617 29.543 30.300 -0.233 0.000 0.956 223 R HN 0.122 nan 8.270 nan 0.000 0.479 224 R N -0.366 120.036 120.500 -0.164 0.000 3.336 224 R HA -0.196 4.144 4.340 -0.000 0.000 0.260 224 R C -0.978 175.267 176.300 -0.092 0.000 1.032 224 R CA 0.778 56.816 56.100 -0.103 0.000 0.693 224 R CB -1.207 29.061 30.300 -0.052 0.000 1.134 224 R HN 0.217 nan 8.270 nan 0.000 0.433 225 M N -1.418 118.098 119.600 -0.140 0.000 2.704 225 M HA 0.389 4.869 4.480 -0.000 0.000 0.284 225 M C 0.136 176.367 176.300 -0.116 0.000 1.275 225 M CA -0.865 54.367 55.300 -0.113 0.000 0.811 225 M CB 2.320 34.811 32.600 -0.181 0.000 1.741 225 M HN -0.006 nan 8.290 nan 0.000 0.458 226 T N 0.346 114.826 114.554 -0.122 0.000 2.913 226 T HA 0.224 4.574 4.350 -0.000 0.000 0.287 226 T C 1.122 175.748 174.700 -0.124 0.000 1.008 226 T CA -0.564 61.435 62.100 -0.167 0.000 1.067 226 T CB 1.375 70.112 68.868 -0.218 0.000 0.996 226 T HN 0.433 nan 8.240 nan 0.000 0.513 227 V N 2.823 122.683 119.914 -0.091 0.000 2.515 227 V HA -0.127 3.993 4.120 -0.000 0.000 0.250 227 V C 2.441 178.537 176.094 0.002 0.000 1.058 227 V CA 1.233 63.559 62.300 0.044 0.000 1.064 227 V CB -0.579 31.330 31.823 0.143 0.000 0.675 227 V HN 0.773 nan 8.190 nan 0.000 0.461 228 I N 0.231 120.747 120.570 -0.089 0.000 2.208 228 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 228 I C 2.507 178.506 176.117 -0.197 0.000 1.097 228 I CA 2.036 63.275 61.300 -0.101 0.000 1.363 228 I CB -0.883 37.058 38.000 -0.097 0.000 1.051 228 I HN 0.515 nan 8.210 nan 0.000 0.413 229 E N -0.361 119.601 120.200 -0.396 0.000 2.122 229 E HA -0.216 4.134 4.350 -0.000 0.000 0.190 229 E C 2.322 178.833 176.600 -0.148 0.000 0.977 229 E CA 0.467 56.593 56.400 -0.457 0.000 0.820 229 E CB -0.095 29.147 29.700 -0.763 0.000 0.770 229 E HN 0.387 nan 8.360 nan 0.000 0.462 230 Y N 1.385 121.568 120.300 -0.195 0.000 2.092 230 Y HA -0.098 4.452 4.550 -0.000 0.000 0.282 230 Y C 0.498 176.347 175.900 -0.085 0.000 1.126 230 Y CA 1.748 59.771 58.100 -0.129 0.000 1.111 230 Y CB 0.147 38.539 38.460 -0.113 0.000 0.987 230 Y HN -0.092 nan 8.280 nan 0.000 0.489 231 D N 0.506 120.775 120.400 -0.219 0.000 2.378 231 D HA 0.250 4.890 4.640 -0.000 0.000 0.265 231 D C -2.137 174.104 176.300 -0.099 0.000 1.229 231 D CA -2.557 51.278 54.000 -0.277 0.000 0.914 231 D CB 1.136 41.730 40.800 -0.342 0.000 1.140 231 D HN 0.064 nan 8.370 nan 0.000 0.516 232 P HA -0.182 nan 4.420 nan 0.000 0.223 232 P C 0.945 178.232 177.300 -0.021 0.000 1.144 232 P CA 0.710 63.792 63.100 -0.029 0.000 0.783 232 P CB 0.508 32.199 31.700 -0.016 0.000 0.771 233 K N 0.383 120.757 120.400 -0.043 0.000 2.062 233 K HA 0.066 4.386 4.320 -0.000 0.000 0.205 233 K C 1.470 178.058 176.600 -0.020 0.000 1.051 233 K CA 0.462 56.729 56.287 -0.033 0.000 0.941 233 K CB -1.251 31.220 32.500 -0.049 0.000 0.719 233 K HN 0.094 nan 8.250 nan 0.000 0.440 234 A N 2.962 125.768 122.820 -0.024 0.000 2.632 234 A HA -0.136 4.184 4.320 -0.000 0.000 0.229 234 A C 1.233 178.822 177.584 0.008 0.000 1.047 234 A CA 0.358 52.394 52.037 -0.002 0.000 0.754 234 A CB 0.295 19.309 19.000 0.022 0.000 0.969 234 A HN 0.137 nan 8.150 nan 0.000 0.509 235 K N 1.086 121.489 120.400 0.005 0.000 2.044 235 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 235 K C 1.966 178.558 176.600 -0.013 0.000 1.049 235 K CA 2.185 58.471 56.287 -0.000 0.000 0.927 235 K CB -0.321 32.178 32.500 -0.002 0.000 0.713 235 K HN 0.839 nan 8.250 nan 0.000 0.443 236 Q N 0.554 120.342 119.800 -0.020 0.000 2.167 236 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 236 Q C 1.838 177.831 176.000 -0.012 0.000 0.970 236 Q CA 1.572 57.329 55.803 -0.077 0.000 0.855 236 Q CB -0.278 28.432 28.738 -0.046 0.000 0.911 236 Q HN 0.317 nan 8.270 nan 0.000 0.438 237 A N 0.288 123.150 122.820 0.071 0.000 1.933 237 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 237 A C 1.815 179.445 177.584 0.076 0.000 1.175 237 A CA 1.782 53.888 52.037 0.115 0.000 0.628 237 A CB -0.555 18.483 19.000 0.064 0.000 0.814 237 A HN 0.396 nan 8.150 nan 0.000 0.444 238 D N -0.767 119.652 120.400 0.032 0.000 2.277 238 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 238 D C 1.713 178.020 176.300 0.012 0.000 0.962 238 D CA 0.516 54.531 54.000 0.024 0.000 0.865 238 D CB -0.036 40.777 40.800 0.020 0.000 0.939 238 D HN 0.396 nan 8.370 nan 0.000 0.510 239 E N 0.132 120.318 120.200 -0.024 0.000 2.077 239 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 239 E C 1.961 178.471 176.600 -0.150 0.000 0.989 239 E CA 0.776 57.146 56.400 -0.050 0.000 0.800 239 E CB -0.265 29.329 29.700 -0.176 0.000 0.746 239 E HN 0.436 nan 8.360 nan 0.000 0.452 240 Y N 1.240 121.481 120.300 -0.098 0.000 2.263 240 Y HA -0.103 4.447 4.550 0.000 0.000 0.292 240 Y C 2.444 178.233 175.900 -0.185 0.000 1.130 240 Y CA 1.377 59.378 58.100 -0.164 0.000 1.179 240 Y CB -0.255 38.135 38.460 -0.118 0.000 0.998 240 Y HN 0.115 nan 8.280 nan 0.000 0.532 241 R N -0.328 120.191 120.500 0.031 0.000 2.193 241 R HA 0.118 4.458 4.340 -0.000 0.000 0.213 241 R C 2.173 178.438 176.300 -0.059 0.000 1.055 241 R CA 0.954 57.043 56.100 -0.019 0.000 0.995 241 R CB -0.708 29.597 30.300 0.008 0.000 0.893 241 R HN 0.140 nan 8.270 nan 0.000 0.459 242 A N 2.007 124.782 122.820 -0.075 0.000 1.969 242 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 242 A C 2.133 179.600 177.584 -0.195 0.000 1.169 242 A CA 1.032 53.031 52.037 -0.064 0.000 0.635 242 A CB -0.336 18.696 19.000 0.054 0.000 0.810 242 A HN 0.338 nan 8.150 nan 0.000 0.445 243 L N -0.162 120.779 121.223 -0.469 0.000 2.027 243 L HA -0.000 4.340 4.340 -0.000 0.000 0.206 243 L C 2.594 179.326 176.870 -0.231 0.000 1.074 243 L CA 2.239 56.780 54.840 -0.498 0.000 0.745 243 L CB -0.911 40.840 42.059 -0.513 0.000 0.898 243 L HN 0.305 nan 8.230 nan 0.000 0.433 244 A N -0.436 122.267 122.820 -0.194 0.000 1.917 244 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 244 A C 2.435 179.950 177.584 -0.115 0.000 1.182 244 A CA 1.964 53.896 52.037 -0.174 0.000 0.633 244 A CB -0.630 18.282 19.000 -0.145 0.000 0.819 244 A HN 0.465 nan 8.150 nan 0.000 0.448 245 R N 0.058 120.517 120.500 -0.068 0.000 2.075 245 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 245 R C 1.971 178.279 176.300 0.012 0.000 1.126 245 R CA 1.826 57.918 56.100 -0.014 0.000 0.963 245 R CB -0.421 29.880 30.300 0.001 0.000 0.858 245 R HN 0.608 nan 8.270 nan 0.000 0.435 246 K N -0.736 119.668 120.400 0.008 0.000 2.147 246 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 246 K C 1.813 178.452 176.600 0.064 0.000 1.049 246 K CA 1.317 57.636 56.287 0.054 0.000 0.936 246 K CB 0.015 32.566 32.500 0.085 0.000 0.722 246 K HN -0.001 nan 8.250 nan 0.000 0.446 247 V N 0.535 120.449 119.914 0.000 0.000 2.453 247 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 247 V C 2.138 178.301 176.094 0.114 0.000 1.048 247 V CA 1.227 63.530 62.300 0.006 0.000 1.049 247 V CB -0.094 31.620 31.823 -0.181 0.000 0.672 247 V HN 0.064 nan 8.190 nan 0.000 0.457 248 V N 0.465 120.432 119.914 0.088 0.000 2.270 248 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 248 V C 1.979 178.182 176.094 0.180 0.000 1.043 248 V CA 2.272 64.691 62.300 0.199 0.000 1.014 248 V CB -0.628 31.286 31.823 0.152 0.000 0.645 248 V HN 0.543 nan 8.190 nan 0.000 0.447 249 D N -0.136 120.338 120.400 0.124 0.000 2.371 249 D HA -0.029 4.611 4.640 -0.000 0.000 0.221 249 D C 0.883 177.253 176.300 0.116 0.000 0.986 249 D CA 0.148 54.212 54.000 0.107 0.000 0.899 249 D CB -0.501 40.348 40.800 0.082 0.000 0.902 249 D HN 0.376 nan 8.370 nan 0.000 0.530 250 N N 0.905 119.692 118.700 0.146 0.000 2.440 250 N HA -0.024 4.716 4.740 -0.000 0.000 0.265 250 N C 0.479 176.076 175.510 0.145 0.000 1.239 250 N CA 0.297 53.444 53.050 0.163 0.000 0.909 250 N CB 0.653 39.284 38.487 0.239 0.000 1.066 250 N HN -0.268 nan 8.380 nan 0.000 0.474 251 K N 2.356 122.823 120.400 0.111 0.000 2.402 251 K HA 0.284 4.604 4.320 -0.000 0.000 0.203 251 K C -0.289 176.354 176.600 0.072 0.000 1.077 251 K CA -0.105 56.233 56.287 0.085 0.000 1.051 251 K CB 0.239 32.780 32.500 0.068 0.000 0.907 251 K HN 0.561 nan 8.250 nan 0.000 0.554 252 L N 2.141 123.411 121.223 0.079 0.000 2.302 252 L HA 0.359 4.699 4.340 -0.000 0.000 0.285 252 L C -1.474 175.422 176.870 0.043 0.000 1.090 252 L CA -0.561 54.314 54.840 0.058 0.000 0.866 252 L CB 0.167 42.264 42.059 0.062 0.000 1.244 252 L HN -0.060 nan 8.230 nan 0.000 0.435 253 L N 6.602 127.839 121.223 0.024 0.000 2.427 253 L HA 0.446 4.786 4.340 -0.000 0.000 0.264 253 L C -0.051 176.812 176.870 -0.011 0.000 0.989 253 L CA -0.331 54.505 54.840 -0.006 0.000 0.865 253 L CB 1.663 43.722 42.059 -0.001 0.000 1.209 253 L HN 0.345 nan 8.230 nan 0.000 0.430 254 V N -0.090 119.812 119.914 -0.021 0.000 3.234 254 V HA 0.641 4.761 4.120 -0.000 0.000 0.317 254 V C 0.071 176.149 176.094 -0.027 0.000 1.147 254 V CA -0.861 61.429 62.300 -0.017 0.000 1.037 254 V CB 2.129 33.947 31.823 -0.009 0.000 1.148 254 V HN 0.449 nan 8.190 nan 0.000 0.455 255 I N 3.726 124.283 120.570 -0.021 0.000 2.306 255 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 255 I C -2.008 174.093 176.117 -0.027 0.000 1.036 255 I CA -1.748 59.536 61.300 -0.027 0.000 1.221 255 I CB 1.514 39.501 38.000 -0.021 0.000 1.385 255 I HN 0.629 nan 8.210 nan 0.000 0.472 256 P HA 0.028 nan 4.420 nan 0.000 0.270 256 P C -1.042 176.242 177.300 -0.027 0.000 1.223 256 P CA -0.232 62.850 63.100 -0.030 0.000 0.785 256 P CB 0.722 32.398 31.700 -0.039 0.000 0.923 257 N N 1.819 120.508 118.700 -0.018 0.000 2.706 257 N HA 0.295 5.035 4.740 -0.000 0.000 0.240 257 N C -2.505 172.998 175.510 -0.012 0.000 1.039 257 N CA -1.356 51.685 53.050 -0.015 0.000 0.888 257 N CB 0.550 39.033 38.487 -0.007 0.000 1.128 257 N HN 0.245 nan 8.380 nan 0.000 0.512 258 P HA 0.105 nan 4.420 nan 0.000 0.267 258 P C 0.147 177.447 177.300 0.000 0.000 1.200 258 P CA -0.031 63.060 63.100 -0.014 0.000 0.772 258 P CB 0.669 32.352 31.700 -0.028 0.000 0.855 259 I N -1.645 118.933 120.570 0.013 0.000 2.822 259 I HA 0.601 4.771 4.170 -0.000 0.000 0.312 259 I C 0.393 176.532 176.117 0.037 0.000 1.011 259 I CA -0.963 60.352 61.300 0.024 0.000 1.105 259 I CB 1.621 39.639 38.000 0.030 0.000 1.291 259 I HN 0.241 nan 8.210 nan 0.000 0.474 260 T N 0.415 114.991 114.554 0.036 0.000 2.813 260 T HA 0.149 4.499 4.350 -0.000 0.000 0.297 260 T C 0.730 175.467 174.700 0.061 0.000 1.036 260 T CA -0.454 61.673 62.100 0.045 0.000 1.044 260 T CB 0.947 69.834 68.868 0.032 0.000 0.993 260 T HN 0.795 nan 8.240 nan 0.000 0.535 261 M N 0.672 120.313 119.600 0.069 0.000 2.159 261 M HA -0.018 4.462 4.480 -0.000 0.000 0.263 261 M C 1.345 177.660 176.300 0.025 0.000 1.063 261 M CA 1.626 56.960 55.300 0.057 0.000 1.110 261 M CB -1.115 31.504 32.600 0.033 0.000 1.374 261 M HN 0.750 nan 8.290 nan 0.000 0.411 262 D N -0.054 120.359 120.400 0.022 0.000 2.149 262 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 262 D C 1.836 178.150 176.300 0.023 0.000 0.990 262 D CA 1.532 55.541 54.000 0.016 0.000 0.839 262 D CB -0.124 40.685 40.800 0.015 0.000 0.948 262 D HN 0.559 nan 8.370 nan 0.000 0.460 263 E N -0.088 120.131 120.200 0.031 0.000 2.072 263 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 263 E C 2.149 178.775 176.600 0.043 0.000 0.982 263 E CA 0.213 56.635 56.400 0.037 0.000 0.803 263 E CB -0.036 29.686 29.700 0.037 0.000 0.755 263 E HN 0.264 nan 8.360 nan 0.000 0.453 264 L N 1.185 122.436 121.223 0.046 0.000 2.056 264 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 264 L C 2.203 179.092 176.870 0.032 0.000 1.078 264 L CA 1.383 56.252 54.840 0.048 0.000 0.749 264 L CB -0.139 41.965 42.059 0.074 0.000 0.901 264 L HN 0.186 nan 8.230 nan 0.000 0.433 265 E N -0.098 120.112 120.200 0.018 0.000 2.051 265 E HA -0.274 4.076 4.350 -0.000 0.000 0.192 265 E C 1.775 178.392 176.600 0.029 0.000 0.991 265 E CA 1.648 58.053 56.400 0.008 0.000 0.799 265 E CB 0.063 29.759 29.700 -0.006 0.000 0.748 265 E HN 0.618 nan 8.360 nan 0.000 0.449 266 E N 0.845 121.066 120.200 0.036 0.000 2.358 266 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 266 E C 1.879 178.528 176.600 0.081 0.000 1.010 266 E CA 0.399 56.828 56.400 0.048 0.000 0.856 266 E CB -0.280 29.442 29.700 0.037 0.000 0.795 266 E HN 0.141 nan 8.360 nan 0.000 0.504 267 L N 0.339 121.617 121.223 0.091 0.000 2.072 267 L HA 0.080 4.420 4.340 -0.000 0.000 0.205 267 L C 2.003 178.999 176.870 0.210 0.000 1.079 267 L CA 1.546 56.476 54.840 0.151 0.000 0.752 267 L CB -0.351 41.766 42.059 0.096 0.000 0.906 267 L HN 0.240 nan 8.230 nan 0.000 0.436 268 L N -1.390 119.900 121.223 0.111 0.000 2.141 268 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 268 L C 2.477 179.432 176.870 0.142 0.000 1.094 268 L CA 1.252 56.154 54.840 0.103 0.000 0.763 268 L CB -0.395 41.689 42.059 0.040 0.000 0.908 268 L HN 0.306 nan 8.230 nan 0.000 0.437 269 M N -0.843 118.820 119.600 0.105 0.000 2.296 269 M HA -0.191 4.289 4.480 -0.000 0.000 0.265 269 M C 2.182 178.533 176.300 0.084 0.000 1.064 269 M CA 1.367 56.714 55.300 0.079 0.000 1.109 269 M CB -0.251 32.377 32.600 0.047 0.000 1.396 269 M HN 0.227 nan 8.290 nan 0.000 0.430 270 E N 0.410 120.682 120.200 0.120 0.000 2.072 270 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 270 E C 1.158 177.730 176.600 -0.045 0.000 0.985 270 E CA 1.242 57.666 56.400 0.039 0.000 0.801 270 E CB 0.099 29.840 29.700 0.068 0.000 0.750 270 E HN 0.451 nan 8.360 nan 0.000 0.452 271 F N -0.355 119.597 119.950 0.004 0.000 2.797 271 F HA 0.255 4.782 4.527 0.000 0.000 0.302 271 F C 1.588 177.390 175.800 0.004 0.000 1.130 271 F CA 0.743 58.746 58.000 0.004 0.000 1.387 271 F CB 0.664 39.668 39.000 0.008 0.000 1.107 271 F HN 0.199 nan 8.300 nan 0.000 0.577 272 G N 0.161 109.045 108.800 0.139 0.000 2.155 272 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.257 272 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.257 272 G C 1.089 176.038 174.900 0.082 0.000 0.983 272 G CA 0.660 45.809 45.100 0.082 0.000 0.676 272 G HN 0.314 nan 8.290 nan 0.000 0.528 273 I N 0.123 120.754 120.570 0.103 0.000 2.162 273 I HA 0.232 4.402 4.170 -0.000 0.000 0.238 273 I C 1.967 178.109 176.117 0.042 0.000 1.076 273 I CA 1.280 62.618 61.300 0.065 0.000 1.353 273 I CB -0.182 37.851 38.000 0.056 0.000 1.063 273 I HN 0.476 nan 8.210 nan 0.000 0.408 274 M N 0.770 120.395 119.600 0.041 0.000 2.235 274 M HA 0.151 4.631 4.480 -0.000 0.000 0.351 274 M C -0.101 176.213 176.300 0.025 0.000 1.178 274 M CA -0.466 54.848 55.300 0.024 0.000 1.143 274 M CB 0.838 33.449 32.600 0.017 0.000 1.530 274 M HN -0.080 nan 8.290 nan 0.000 0.461 275 E N 2.840 123.048 120.200 0.014 0.000 2.316 275 E HA 0.190 4.540 4.350 -0.000 0.000 0.275 275 E C -1.166 175.441 176.600 0.011 0.000 1.029 275 E CA -0.222 56.185 56.400 0.012 0.000 0.871 275 E CB 0.787 30.492 29.700 0.007 0.000 1.022 275 E HN 0.484 nan 8.360 nan 0.000 0.418 276 V N 5.691 125.612 119.914 0.011 0.000 2.458 276 V HA 0.005 4.125 4.120 -0.000 0.000 0.287 276 V C 0.551 176.648 176.094 0.005 0.000 1.009 276 V CA 0.325 62.630 62.300 0.008 0.000 1.091 276 V CB 0.138 31.965 31.823 0.006 0.000 0.960 276 V HN 0.585 nan 8.190 nan 0.000 0.476 277 E N 3.065 123.267 120.200 0.004 0.000 2.227 277 E HA 0.462 4.812 4.350 -0.000 0.000 0.268 277 E C -0.812 175.788 176.600 0.001 0.000 0.990 277 E CA -0.697 55.704 56.400 0.002 0.000 0.856 277 E CB 2.135 31.835 29.700 0.000 0.000 1.159 277 E HN 0.712 nan 8.360 nan 0.000 0.401 278 D N 0.568 120.968 120.400 0.000 0.000 2.492 278 D HA 0.135 4.775 4.640 -0.000 0.000 0.248 278 D C 0.166 176.466 176.300 -0.001 0.000 1.101 278 D CA -0.415 53.585 54.000 -0.000 0.000 0.840 278 D CB 0.961 41.761 40.800 -0.000 0.000 1.209 278 D HN 0.303 nan 8.370 nan 0.000 0.524 279 E N 1.062 121.262 120.200 -0.001 0.000 2.481 279 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 279 E C 1.319 177.918 176.600 -0.001 0.000 1.047 279 E CA 0.521 56.920 56.400 -0.001 0.000 0.867 279 E CB -0.172 29.528 29.700 -0.001 0.000 0.858 279 E HN 0.247 nan 8.360 nan 0.000 0.513 280 S N 1.170 116.869 115.700 -0.001 0.000 2.436 280 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 280 S C 1.981 176.581 174.600 -0.001 0.000 1.014 280 S CA 0.561 58.761 58.200 -0.001 0.000 0.950 280 S CB -0.794 62.406 63.200 -0.001 0.000 0.784 280 S HN 0.549 nan 8.310 nan 0.000 0.504 281 I N -0.326 120.244 120.570 -0.001 0.000 3.419 281 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 281 I C 0.068 176.184 176.117 -0.001 0.000 1.268 281 I CA -0.170 61.130 61.300 -0.001 0.000 1.414 281 I CB -0.420 37.579 38.000 -0.001 0.000 1.074 281 I HN -0.046 nan 8.210 nan 0.000 0.457 282 V N 4.389 124.303 119.914 -0.001 0.000 2.400 282 V HA 0.301 4.421 4.120 -0.000 0.000 0.263 282 V C 1.324 177.417 176.094 -0.001 0.000 1.026 282 V CA 1.113 63.412 62.300 -0.001 0.000 1.077 282 V CB -0.633 31.189 31.823 -0.002 0.000 1.054 282 V HN 0.799 nan 8.190 nan 0.000 0.477 283 G N 4.188 112.987 108.800 -0.001 0.000 2.168 283 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.197 283 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.197 283 G C -0.118 174.782 174.900 -0.000 0.000 0.997 283 G CA -0.234 44.865 45.100 -0.001 0.000 0.658 283 G HN 0.597 nan 8.290 nan 0.000 0.513 284 K N 1.612 122.012 120.400 -0.000 0.000 2.376 284 K HA 0.703 5.023 4.320 -0.000 0.000 0.257 284 K C 0.874 177.474 176.600 -0.000 0.000 0.939 284 K CA -0.210 56.077 56.287 -0.000 0.000 0.809 284 K CB 1.086 33.586 32.500 -0.000 0.000 1.121 284 K HN 0.105 nan 8.250 nan 0.000 0.425 285 T N 1.479 116.033 114.554 0.000 0.000 2.616 285 T HA 0.005 4.355 4.350 -0.000 0.000 0.327 285 T C 1.548 176.248 174.700 0.000 0.000 1.049 285 T CA 0.490 62.590 62.100 0.000 0.000 1.022 285 T CB 0.338 69.206 68.868 0.000 0.000 1.009 285 T HN 0.631 nan 8.240 nan 0.000 0.535 286 A N 0.435 123.256 122.820 0.000 0.000 1.948 286 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 286 A C 2.021 179.605 177.584 0.000 0.000 1.177 286 A CA 1.844 53.881 52.037 0.000 0.000 0.636 286 A CB -0.735 18.265 19.000 0.000 0.000 0.815 286 A HN 0.839 nan 8.150 nan 0.000 0.449 287 E N -0.113 120.087 120.200 0.000 0.000 2.482 287 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 287 E C 0.550 177.150 176.600 0.000 0.000 1.047 287 E CA 1.092 57.492 56.400 0.000 0.000 0.869 287 E CB 0.045 29.745 29.700 0.000 0.000 0.836 287 E HN 0.790 nan 8.360 nan 0.000 0.520 288 E N -0.497 119.703 120.200 -0.000 0.000 2.758 288 E HA 0.152 4.502 4.350 -0.000 0.000 0.215 288 E C 0.048 176.648 176.600 -0.000 0.000 0.985 288 E CA -0.023 56.377 56.400 -0.000 0.000 1.102 288 E CB -0.041 29.659 29.700 -0.000 0.000 1.042 288 E HN 0.048 nan 8.360 nan 0.000 0.480 289 V N 0.000 119.914 119.914 -0.000 0.000 2.409 289 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 289 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 289 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556