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 2vab_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.663 174.900 -0.395 0.000 0.946 1 G CA 0.000 44.968 45.100 -0.221 0.000 0.502 2 P HA 0.441 nan 4.420 nan 0.000 0.274 2 P C -0.949 176.055 177.300 -0.494 0.000 1.231 2 P CA -0.112 62.822 63.100 -0.277 0.000 0.790 2 P CB 0.646 32.268 31.700 -0.131 0.000 0.951 3 H N -0.663 118.426 119.070 0.032 0.000 2.894 3 H HA 0.528 5.083 4.556 -0.001 0.000 0.367 3 H C -0.515 174.856 175.328 0.072 0.000 1.144 3 H CA -0.472 55.605 56.048 0.048 0.000 1.180 3 H CB 2.107 31.889 29.762 0.034 0.000 1.758 3 H HN 0.429 nan 8.280 nan 0.000 0.541 4 S N 1.808 117.650 115.700 0.236 0.000 2.569 4 S HA 0.567 5.036 4.470 -0.001 0.000 0.280 4 S C -1.236 173.494 174.600 0.217 0.000 1.111 4 S CA -0.917 57.402 58.200 0.199 0.000 0.887 4 S CB 2.449 65.774 63.200 0.208 0.000 1.095 4 S HN 0.323 nan 8.310 nan 0.000 0.476 5 L N 1.728 123.077 121.223 0.209 0.000 2.325 5 L HA 0.697 5.036 4.340 -0.001 0.000 0.281 5 L C -0.653 176.384 176.870 0.278 0.000 1.004 5 L CA -0.301 54.703 54.840 0.275 0.000 0.823 5 L CB 1.109 43.370 42.059 0.338 0.000 1.236 5 L HN 0.884 nan 8.230 nan 0.000 0.415 6 R N 4.104 124.773 120.500 0.282 0.000 2.744 6 R HA 0.573 4.912 4.340 -0.001 0.000 0.279 6 R C -1.770 174.606 176.300 0.127 0.000 0.977 6 R CA -0.713 55.516 56.100 0.216 0.000 0.906 6 R CB 2.237 32.629 30.300 0.152 0.000 1.197 6 R HN 0.478 nan 8.270 nan 0.000 0.463 7 Y N 1.479 121.847 120.300 0.114 0.000 2.338 7 Y HA 0.399 4.949 4.550 -0.001 0.000 0.333 7 Y C -0.819 175.075 175.900 -0.011 0.000 0.968 7 Y CA -0.658 57.552 58.100 0.183 0.000 1.123 7 Y CB 1.350 39.916 38.460 0.176 0.000 1.165 7 Y HN 0.410 nan 8.280 nan 0.000 0.452 8 F N 3.255 123.359 119.950 0.256 0.000 2.385 8 F HA 0.562 5.088 4.527 -0.001 0.000 0.360 8 F C -0.274 175.562 175.800 0.059 0.000 1.122 8 F CA -1.003 57.086 58.000 0.148 0.000 1.090 8 F CB 0.931 40.012 39.000 0.135 0.000 1.150 8 F HN 0.064 nan 8.300 nan 0.000 0.472 9 V N 2.792 122.768 119.914 0.103 0.000 2.513 9 V HA 0.630 4.750 4.120 -0.001 0.000 0.299 9 V C -0.267 175.719 176.094 -0.181 0.000 1.035 9 V CA -0.504 61.724 62.300 -0.121 0.000 0.889 9 V CB 2.090 33.802 31.823 -0.184 0.000 0.988 9 V HN 0.777 nan 8.190 nan 0.000 0.440 10 T N 3.497 117.867 114.554 -0.307 0.000 2.928 10 T HA 0.724 5.073 4.350 -0.001 0.000 0.296 10 T C -0.500 174.058 174.700 -0.237 0.000 1.000 10 T CA -0.406 61.578 62.100 -0.194 0.000 0.989 10 T CB 1.712 70.524 68.868 -0.093 0.000 1.005 10 T HN 0.913 nan 8.240 nan 0.000 0.442 11 A N 2.772 125.544 122.820 -0.080 0.000 2.311 11 A HA 0.771 5.090 4.320 -0.001 0.000 0.306 11 A C -0.703 176.952 177.584 0.120 0.000 1.189 11 A CA -0.654 51.433 52.037 0.083 0.000 0.791 11 A CB 0.815 19.933 19.000 0.198 0.000 1.172 11 A HN 0.689 nan 8.150 nan 0.000 0.481 12 V N 2.898 122.875 119.914 0.105 0.000 2.444 12 V HA 0.507 4.627 4.120 -0.001 0.000 0.294 12 V C 0.614 176.768 176.094 0.100 0.000 1.022 12 V CA -0.427 61.927 62.300 0.090 0.000 0.850 12 V CB 1.446 33.294 31.823 0.041 0.000 0.992 12 V HN 1.054 nan 8.190 nan 0.000 0.426 13 S N 5.000 120.770 115.700 0.116 0.000 2.603 13 S HA 0.661 5.130 4.470 -0.001 0.000 0.268 13 S C 0.062 174.696 174.600 0.057 0.000 1.317 13 S CA -0.760 57.503 58.200 0.105 0.000 1.012 13 S CB 0.821 64.108 63.200 0.145 0.000 0.926 13 S HN 0.923 nan 8.310 nan 0.000 0.539 14 R N -0.336 120.193 120.500 0.048 0.000 2.928 14 R HA 0.348 4.687 4.340 -0.001 0.000 0.248 14 R C -3.458 172.857 176.300 0.025 0.000 1.796 14 R CA -1.509 54.605 56.100 0.023 0.000 1.477 14 R CB -0.232 30.078 30.300 0.018 0.000 1.484 14 R HN 0.348 nan 8.270 nan 0.000 0.623 15 P HA -0.035 nan 4.420 nan 0.000 0.263 15 P C 1.001 178.311 177.300 0.017 0.000 1.175 15 P CA 2.048 65.165 63.100 0.028 0.000 0.761 15 P CB 0.704 32.422 31.700 0.030 0.000 0.794 16 G N 2.293 111.104 108.800 0.018 0.000 2.212 16 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.266 16 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.266 16 G C 0.478 175.384 174.900 0.011 0.000 0.978 16 G CA 0.243 45.351 45.100 0.013 0.000 0.632 16 G HN 0.516 nan 8.290 nan 0.000 0.537 17 L N 0.360 121.590 121.223 0.013 0.000 3.014 17 L HA 0.556 4.896 4.340 -0.001 0.000 0.263 17 L C 1.474 178.353 176.870 0.015 0.000 1.207 17 L CA 0.273 55.120 54.840 0.011 0.000 1.017 17 L CB 0.146 42.210 42.059 0.007 0.000 1.360 17 L HN 1.090 nan 8.230 nan 0.000 0.560 18 G N 0.238 109.049 108.800 0.020 0.000 2.512 18 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.210 18 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.210 18 G C -0.495 174.425 174.900 0.033 0.000 1.295 18 G CA -0.838 44.276 45.100 0.024 0.000 0.934 18 G HN 0.076 nan 8.290 nan 0.000 0.554 19 E N 1.263 121.485 120.200 0.038 0.000 2.422 19 E HA 0.312 4.661 4.350 -0.001 0.000 0.260 19 E C -1.998 174.641 176.600 0.065 0.000 1.108 19 E CA -0.784 55.646 56.400 0.051 0.000 0.943 19 E CB 0.109 29.840 29.700 0.052 0.000 0.961 19 E HN 0.248 nan 8.360 nan 0.000 0.443 20 P HA 0.094 nan 4.420 nan 0.000 0.272 20 P C -0.265 177.108 177.300 0.121 0.000 1.223 20 P CA -0.022 63.142 63.100 0.106 0.000 0.784 20 P CB 0.516 32.299 31.700 0.139 0.000 0.923 21 R N 2.124 122.686 120.500 0.103 0.000 2.390 21 R HA 0.306 4.645 4.340 -0.001 0.000 0.291 21 R C -1.294 175.099 176.300 0.155 0.000 1.070 21 R CA -0.256 55.903 56.100 0.098 0.000 1.014 21 R CB 0.095 30.418 30.300 0.039 0.000 1.007 21 R HN 0.460 nan 8.270 nan 0.000 0.466 22 Y N 5.186 125.514 120.300 0.046 0.000 2.361 22 Y HA 0.424 4.973 4.550 -0.001 0.000 0.337 22 Y C -1.155 174.800 175.900 0.092 0.000 0.965 22 Y CA -0.764 57.371 58.100 0.059 0.000 1.091 22 Y CB 1.445 39.972 38.460 0.112 0.000 1.182 22 Y HN 0.521 nan 8.280 nan 0.000 0.450 23 M N 5.200 124.442 119.600 -0.596 0.000 2.457 23 M HA 0.445 4.924 4.480 -0.001 0.000 0.300 23 M C -1.475 174.555 176.300 -0.449 0.000 1.141 23 M CA -0.650 54.435 55.300 -0.358 0.000 0.901 23 M CB 2.847 35.331 32.600 -0.193 0.000 1.687 23 M HN 0.586 nan 8.290 nan 0.000 0.449 24 E N 2.074 122.166 120.200 -0.181 0.000 2.241 24 E HA 0.577 4.926 4.350 -0.001 0.000 0.263 24 E C -1.559 175.064 176.600 0.038 0.000 0.882 24 E CA -0.681 55.700 56.400 -0.031 0.000 0.769 24 E CB 3.174 32.933 29.700 0.097 0.000 1.185 24 E HN 0.344 nan 8.360 nan 0.000 0.415 25 V N 1.741 121.749 119.914 0.155 0.000 2.487 25 V HA 0.602 4.722 4.120 -0.001 0.000 0.298 25 V C 0.308 176.506 176.094 0.173 0.000 1.028 25 V CA -0.827 61.538 62.300 0.107 0.000 0.860 25 V CB 1.857 33.751 31.823 0.118 0.000 0.991 25 V HN 0.749 nan 8.190 nan 0.000 0.427 26 G N 2.845 111.575 108.800 -0.116 0.000 2.388 26 G HA2 0.674 4.634 3.960 -0.001 0.000 0.330 26 G HA3 0.674 4.634 3.960 -0.001 0.000 0.330 26 G C -1.741 173.164 174.900 0.008 0.000 1.142 26 G CA -0.342 44.544 45.100 -0.355 0.000 0.908 26 G HN 0.478 nan 8.290 nan 0.000 0.473 27 Y N 0.292 120.773 120.300 0.303 0.000 2.442 27 Y HA 0.473 5.023 4.550 -0.001 0.000 0.344 27 Y C -0.247 175.824 175.900 0.286 0.000 0.976 27 Y CA -0.747 57.602 58.100 0.415 0.000 1.040 27 Y CB 2.956 41.640 38.460 0.373 0.000 1.228 27 Y HN 0.364 nan 8.280 nan 0.000 0.451 28 V N 4.514 124.624 119.914 0.326 0.000 2.350 28 V HA 0.329 4.448 4.120 -0.001 0.000 0.285 28 V C -0.392 175.880 176.094 0.297 0.000 1.014 28 V CA -0.656 61.731 62.300 0.146 0.000 0.831 28 V CB 0.682 32.447 31.823 -0.095 0.000 1.000 28 V HN 0.983 nan 8.190 nan 0.000 0.433 29 D N 3.244 123.824 120.400 0.300 0.000 3.528 29 D HA -0.217 4.422 4.640 -0.001 0.000 0.163 29 D C 0.542 177.053 176.300 0.352 0.000 1.069 29 D CA 1.619 55.797 54.000 0.296 0.000 1.082 29 D CB -0.325 40.656 40.800 0.302 0.000 0.538 29 D HN 0.685 nan 8.370 nan 0.000 0.579 30 D N 0.542 121.165 120.400 0.371 0.000 2.370 30 D HA 0.128 4.768 4.640 -0.001 0.000 0.230 30 D C -0.210 176.499 176.300 0.681 0.000 1.143 30 D CA 0.497 54.774 54.000 0.462 0.000 0.834 30 D CB -0.012 41.015 40.800 0.377 0.000 0.944 30 D HN 0.022 nan 8.370 nan 0.000 0.504 31 T N 0.841 115.780 114.554 0.641 0.000 2.791 31 T HA 0.118 4.467 4.350 -0.001 0.000 0.288 31 T C 0.008 174.915 174.700 0.346 0.000 0.999 31 T CA -0.587 61.819 62.100 0.510 0.000 0.952 31 T CB 2.285 71.428 68.868 0.458 0.000 0.938 31 T HN -0.005 nan 8.240 nan 0.000 0.444 32 E N 2.843 123.054 120.200 0.019 0.000 2.351 32 E HA 0.133 4.482 4.350 -0.001 0.000 0.266 32 E C -0.017 176.545 176.600 -0.064 0.000 1.031 32 E CA -0.084 56.039 56.400 -0.461 0.000 0.911 32 E CB 0.303 29.723 29.700 -0.467 0.000 0.986 32 E HN 0.685 nan 8.360 nan 0.000 0.446 33 F N 4.132 123.918 119.950 -0.273 0.000 2.789 33 F HA 0.232 4.759 4.527 -0.001 0.000 0.320 33 F C -0.482 175.205 175.800 -0.190 0.000 1.079 33 F CA -0.269 57.569 58.000 -0.270 0.000 1.205 33 F CB 0.210 39.029 39.000 -0.301 0.000 1.046 33 F HN 0.114 nan 8.300 nan 0.000 0.586 34 V N -0.443 119.025 119.914 -0.744 0.000 3.147 34 V HA 0.789 4.908 4.120 -0.001 0.000 0.306 34 V C -1.009 174.956 176.094 -0.215 0.000 1.209 34 V CA -1.140 60.926 62.300 -0.391 0.000 1.023 34 V CB 1.876 33.504 31.823 -0.325 0.000 1.059 34 V HN 0.521 nan 8.190 nan 0.000 0.435 35 R N 1.753 122.161 120.500 -0.153 0.000 2.663 35 R HA 0.736 5.075 4.340 -0.001 0.000 0.267 35 R C -2.642 173.400 176.300 -0.429 0.000 1.038 35 R CA -0.543 55.398 56.100 -0.265 0.000 0.886 35 R CB 2.350 32.524 30.300 -0.209 0.000 1.249 35 R HN 0.970 nan 8.270 nan 0.000 0.463 36 F N 2.738 122.330 119.950 -0.597 0.000 2.573 36 F HA 0.446 4.973 4.527 -0.001 0.000 0.316 36 F C -1.674 173.965 175.800 -0.268 0.000 1.148 36 F CA -0.521 57.169 58.000 -0.516 0.000 0.940 36 F CB 2.033 40.603 39.000 -0.717 0.000 1.214 36 F HN 0.516 nan 8.300 nan 0.000 0.448 37 D N 2.763 122.733 120.400 -0.717 0.000 2.686 37 D HA 0.194 4.833 4.640 -0.001 0.000 0.249 37 D C 0.449 176.438 176.300 -0.518 0.000 1.260 37 D CA -0.039 53.708 54.000 -0.421 0.000 0.910 37 D CB 2.165 42.796 40.800 -0.283 0.000 1.323 37 D HN 0.511 nan 8.370 nan 0.000 0.561 38 S N 2.362 117.940 115.700 -0.202 0.000 2.447 38 S HA -0.126 4.344 4.470 -0.001 0.000 0.233 38 S C 1.006 175.558 174.600 -0.080 0.000 1.006 38 S CA 0.683 58.840 58.200 -0.071 0.000 0.957 38 S CB 0.114 63.435 63.200 0.201 0.000 0.773 38 S HN 0.351 nan 8.310 nan 0.000 0.507 39 D N 2.134 122.479 120.400 -0.090 0.000 2.355 39 D HA 0.393 5.032 4.640 -0.001 0.000 0.218 39 D C 0.865 177.104 176.300 -0.102 0.000 1.004 39 D CA 0.500 54.457 54.000 -0.072 0.000 0.880 39 D CB -0.083 40.684 40.800 -0.056 0.000 0.911 39 D HN 0.617 nan 8.370 nan 0.000 0.528 40 A N 0.576 123.299 122.820 -0.161 0.000 2.466 40 A HA 0.059 4.378 4.320 -0.001 0.000 0.238 40 A C 1.288 178.799 177.584 -0.121 0.000 1.074 40 A CA -0.158 51.782 52.037 -0.162 0.000 0.774 40 A CB 0.432 19.290 19.000 -0.237 0.000 1.015 40 A HN -0.066 nan 8.150 nan 0.000 0.498 41 E N 0.626 120.767 120.200 -0.098 0.000 2.049 41 E HA -0.166 4.184 4.350 -0.001 0.000 0.198 41 E C 0.619 177.178 176.600 -0.068 0.000 1.007 41 E CA 2.104 58.462 56.400 -0.071 0.000 0.809 41 E CB -0.090 29.573 29.700 -0.063 0.000 0.749 41 E HN 0.701 nan 8.360 nan 0.000 0.450 42 N N 0.172 118.821 118.700 -0.085 0.000 2.682 42 N HA 0.218 4.958 4.740 -0.001 0.000 0.252 42 N C -2.888 172.554 175.510 -0.113 0.000 1.081 42 N CA -2.117 50.890 53.050 -0.071 0.000 0.844 42 N CB 0.968 39.424 38.487 -0.053 0.000 1.167 42 N HN -0.244 nan 8.380 nan 0.000 0.523 43 P HA 0.235 nan 4.420 nan 0.000 0.269 43 P C -0.812 176.431 177.300 -0.094 0.000 1.252 43 P CA 0.109 63.033 63.100 -0.293 0.000 0.780 43 P CB 0.438 31.995 31.700 -0.238 0.000 0.829 44 R N 2.448 122.872 120.500 -0.127 0.000 2.680 44 R HA 0.293 4.632 4.340 -0.001 0.000 0.269 44 R C -1.112 175.346 176.300 0.263 0.000 1.026 44 R CA -0.895 55.325 56.100 0.200 0.000 0.889 44 R CB 0.961 31.323 30.300 0.104 0.000 1.241 44 R HN 0.332 nan 8.270 nan 0.000 0.463 45 Y N 2.297 122.862 120.300 0.443 0.000 2.496 45 Y HA 0.042 4.591 4.550 -0.001 0.000 0.334 45 Y C 0.800 176.838 175.900 0.230 0.000 1.080 45 Y CA 0.605 58.963 58.100 0.430 0.000 1.355 45 Y CB 0.672 39.390 38.460 0.430 0.000 1.193 45 Y HN 0.441 nan 8.280 nan 0.000 0.523 46 E N 6.754 127.024 120.200 0.117 0.000 2.244 46 E HA 0.565 4.914 4.350 -0.001 0.000 0.266 46 E C -3.057 173.429 176.600 -0.189 0.000 0.914 46 E CA -2.731 53.545 56.400 -0.207 0.000 0.794 46 E CB 2.262 31.823 29.700 -0.232 0.000 1.210 46 E HN 0.210 nan 8.360 nan 0.000 0.414 47 P HA 0.171 nan 4.420 nan 0.000 0.277 47 P C -0.431 176.745 177.300 -0.207 0.000 1.240 47 P CA -0.529 62.447 63.100 -0.206 0.000 0.798 47 P CB 1.105 32.640 31.700 -0.274 0.000 0.979 48 R N 0.353 120.731 120.500 -0.203 0.000 2.541 48 R HA 0.442 4.781 4.340 -0.001 0.000 0.332 48 R C 0.071 176.257 176.300 -0.190 0.000 0.951 48 R CA -0.182 55.805 56.100 -0.189 0.000 1.136 48 R CB 0.810 30.996 30.300 -0.190 0.000 1.449 48 R HN 0.537 nan 8.270 nan 0.000 0.531 49 A N 0.989 123.634 122.820 -0.292 0.000 2.374 49 A HA 0.482 4.801 4.320 -0.001 0.000 0.305 49 A C 0.748 178.075 177.584 -0.429 0.000 1.053 49 A CA -0.604 51.202 52.037 -0.385 0.000 0.726 49 A CB 2.069 20.648 19.000 -0.701 0.000 1.229 49 A HN -0.002 nan 8.150 nan 0.000 0.431 50 R N 2.129 122.515 120.500 -0.190 0.000 2.139 50 R HA -0.150 4.189 4.340 -0.001 0.000 0.243 50 R C 1.602 177.898 176.300 -0.007 0.000 1.145 50 R CA 2.878 58.938 56.100 -0.068 0.000 0.976 50 R CB -0.332 29.985 30.300 0.028 0.000 0.866 50 R HN 0.940 nan 8.270 nan 0.000 0.449 51 W N -1.428 119.911 121.300 0.065 0.000 2.611 51 W HA -0.044 4.616 4.660 -0.001 0.000 0.251 51 W C 0.641 177.228 176.519 0.113 0.000 1.265 51 W CA 0.054 57.444 57.345 0.075 0.000 1.295 51 W CB -0.703 28.793 29.460 0.060 0.000 1.129 51 W HN 0.013 nan 8.180 nan 0.000 0.630 52 M N 2.206 121.680 119.600 -0.210 0.000 2.686 52 M HA -0.097 4.382 4.480 -0.001 0.000 0.246 52 M C 1.882 178.282 176.300 0.167 0.000 1.096 52 M CA 1.100 56.370 55.300 -0.050 0.000 1.076 52 M CB -1.179 31.348 32.600 -0.121 0.000 1.504 52 M HN 0.313 nan 8.290 nan 0.000 0.524 53 E N -0.420 119.856 120.200 0.127 0.000 2.472 53 E HA -0.187 4.163 4.350 -0.001 0.000 0.200 53 E C 1.237 177.937 176.600 0.167 0.000 1.046 53 E CA 0.702 57.189 56.400 0.145 0.000 0.871 53 E CB -0.274 29.476 29.700 0.084 0.000 0.806 53 E HN 0.569 nan 8.360 nan 0.000 0.533 54 Q N 0.472 120.375 119.800 0.172 0.000 2.451 54 Q HA 0.035 4.375 4.340 -0.001 0.000 0.206 54 Q C -0.124 175.950 176.000 0.124 0.000 0.947 54 Q CA 0.329 56.221 55.803 0.149 0.000 0.937 54 Q CB 0.370 29.206 28.738 0.165 0.000 1.025 54 Q HN 0.240 nan 8.270 nan 0.000 0.511 55 E N 0.702 120.968 120.200 0.111 0.000 2.227 55 E HA 0.244 4.593 4.350 -0.001 0.000 0.282 55 E C 0.127 176.815 176.600 0.146 0.000 1.015 55 E CA -0.150 56.245 56.400 -0.008 0.000 0.823 55 E CB 1.250 30.652 29.700 -0.496 0.000 1.081 55 E HN 0.194 nan 8.360 nan 0.000 0.396 56 G N 3.078 111.957 108.800 0.131 0.000 2.684 56 G HA2 0.097 4.056 3.960 -0.001 0.000 0.255 56 G HA3 0.097 4.056 3.960 -0.001 0.000 0.255 56 G C -1.342 173.720 174.900 0.270 0.000 1.219 56 G CA -0.792 44.420 45.100 0.186 0.000 0.901 56 G HN 0.322 nan 8.290 nan 0.000 0.548 57 P HA -0.098 nan 4.420 nan 0.000 0.221 57 P C 1.413 178.868 177.300 0.259 0.000 1.150 57 P CA 1.230 64.527 63.100 0.330 0.000 0.800 57 P CB 0.175 32.004 31.700 0.215 0.000 0.787 58 E N -0.113 120.191 120.200 0.174 0.000 2.268 58 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 58 E C 1.985 178.632 176.600 0.078 0.000 0.995 58 E CA 0.878 57.349 56.400 0.118 0.000 0.836 58 E CB -1.439 28.319 29.700 0.097 0.000 0.763 58 E HN 0.324 nan 8.360 nan 0.000 0.491 59 Y N 0.559 120.801 120.300 -0.098 0.000 2.109 59 Y HA -0.146 4.403 4.550 -0.001 0.000 0.285 59 Y C 1.880 177.566 175.900 -0.357 0.000 1.131 59 Y CA 2.034 59.946 58.100 -0.314 0.000 1.121 59 Y CB -0.591 37.540 38.460 -0.548 0.000 0.987 59 Y HN -0.038 nan 8.280 nan 0.000 0.495 60 W N 0.468 121.906 121.300 0.229 0.000 2.392 60 W HA -0.119 4.540 4.660 -0.001 0.000 0.279 60 W C 2.303 178.846 176.519 0.040 0.000 1.225 60 W CA 1.059 58.482 57.345 0.130 0.000 1.233 60 W CB -0.278 29.292 29.460 0.184 0.000 1.122 60 W HN 0.140 nan 8.180 nan 0.000 0.561 61 E N 0.925 121.242 120.200 0.195 0.000 2.072 61 E HA -0.152 4.197 4.350 -0.001 0.000 0.190 61 E C 2.136 178.743 176.600 0.010 0.000 0.982 61 E CA 1.248 57.718 56.400 0.116 0.000 0.803 61 E CB -0.270 29.489 29.700 0.100 0.000 0.755 61 E HN 0.167 nan 8.360 nan 0.000 0.453 62 R N 0.222 120.669 120.500 -0.088 0.000 2.066 62 R HA -0.107 4.232 4.340 -0.001 0.000 0.232 62 R C 1.891 178.036 176.300 -0.259 0.000 1.131 62 R CA 1.498 57.492 56.100 -0.176 0.000 0.955 62 R CB -0.088 30.069 30.300 -0.238 0.000 0.851 62 R HN 0.081 nan 8.270 nan 0.000 0.432 63 E N -0.088 119.869 120.200 -0.404 0.000 2.110 63 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 63 E C 1.938 178.438 176.600 -0.167 0.000 0.988 63 E CA 1.692 57.787 56.400 -0.508 0.000 0.804 63 E CB -0.309 28.873 29.700 -0.862 0.000 0.745 63 E HN 0.394 nan 8.360 nan 0.000 0.458 64 T N 1.725 116.313 114.554 0.056 0.000 2.777 64 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 64 T C 1.789 176.513 174.700 0.040 0.000 1.040 64 T CA 0.911 63.123 62.100 0.186 0.000 1.141 64 T CB -0.016 69.019 68.868 0.277 0.000 0.868 64 T HN 0.043 nan 8.240 nan 0.000 0.444 65 Q N 1.110 120.907 119.800 -0.005 0.000 2.084 65 Q HA -0.024 4.315 4.340 -0.001 0.000 0.202 65 Q C 2.278 178.227 176.000 -0.085 0.000 0.978 65 Q CA 1.320 57.104 55.803 -0.032 0.000 0.844 65 Q CB -0.360 28.357 28.738 -0.035 0.000 0.898 65 Q HN 0.479 nan 8.270 nan 0.000 0.426 66 K N 0.187 120.508 120.400 -0.131 0.000 2.009 66 K HA -0.123 4.196 4.320 -0.001 0.000 0.210 66 K C 2.015 178.514 176.600 -0.169 0.000 1.049 66 K CA 1.263 57.452 56.287 -0.164 0.000 0.929 66 K CB -0.082 32.278 32.500 -0.233 0.000 0.714 66 K HN 0.150 nan 8.250 nan 0.000 0.440 67 A N 1.723 124.414 122.820 -0.214 0.000 1.883 67 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 67 A C 1.890 179.235 177.584 -0.398 0.000 1.186 67 A CA 1.752 53.563 52.037 -0.378 0.000 0.624 67 A CB -0.409 18.029 19.000 -0.937 0.000 0.822 67 A HN 0.292 nan 8.150 nan 0.000 0.444 68 K N -0.816 119.420 120.400 -0.274 0.000 2.147 68 K HA -0.121 4.198 4.320 -0.001 0.000 0.205 68 K C 2.081 178.602 176.600 -0.132 0.000 1.049 68 K CA 1.096 57.312 56.287 -0.120 0.000 0.936 68 K CB -0.429 32.073 32.500 0.004 0.000 0.722 68 K HN 0.500 nan 8.250 nan 0.000 0.446 69 G N 1.884 110.607 108.800 -0.128 0.000 2.402 69 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 69 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 69 G C 1.332 176.157 174.900 -0.125 0.000 1.162 69 G CA 0.481 45.516 45.100 -0.108 0.000 0.777 69 G HN 0.215 nan 8.290 nan 0.000 0.539 70 N N 0.648 119.266 118.700 -0.138 0.000 2.166 70 N HA -0.097 4.643 4.740 -0.001 0.000 0.186 70 N C 2.003 177.374 175.510 -0.232 0.000 1.019 70 N CA 1.253 54.268 53.050 -0.058 0.000 0.856 70 N CB -0.369 38.168 38.487 0.083 0.000 0.993 70 N HN 0.634 nan 8.380 nan 0.000 0.426 71 E N 0.665 120.497 120.200 -0.614 0.000 2.058 71 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 71 E C 1.462 177.922 176.600 -0.233 0.000 0.997 71 E CA 1.033 56.982 56.400 -0.752 0.000 0.801 71 E CB 0.178 29.602 29.700 -0.460 0.000 0.746 71 E HN 0.214 nan 8.360 nan 0.000 0.450 72 Q N 0.287 120.002 119.800 -0.141 0.000 2.079 72 Q HA -0.119 4.220 4.340 -0.001 0.000 0.200 72 Q C 2.312 178.277 176.000 -0.059 0.000 0.974 72 Q CA 1.361 57.123 55.803 -0.068 0.000 0.840 72 Q CB -0.744 27.958 28.738 -0.059 0.000 0.898 72 Q HN 0.204 nan 8.270 nan 0.000 0.430 73 S N 0.009 115.657 115.700 -0.088 0.000 2.365 73 S HA -0.142 4.327 4.470 -0.001 0.000 0.225 73 S C 1.733 176.221 174.600 -0.186 0.000 1.039 73 S CA 1.073 59.182 58.200 -0.150 0.000 1.033 73 S CB -0.227 62.848 63.200 -0.208 0.000 0.887 73 S HN 0.315 nan 8.310 nan 0.000 0.447 74 F N 1.551 121.468 119.950 -0.055 0.000 2.325 74 F HA 0.160 4.686 4.527 -0.001 0.000 0.299 74 F C 2.514 178.326 175.800 0.018 0.000 1.090 74 F CA 0.748 58.761 58.000 0.022 0.000 1.392 74 F CB -0.195 38.866 39.000 0.102 0.000 1.053 74 F HN 0.118 nan 8.300 nan 0.000 0.521 75 R N -0.302 120.275 120.500 0.128 0.000 2.075 75 R HA -0.110 4.229 4.340 -0.001 0.000 0.232 75 R C 2.158 178.477 176.300 0.031 0.000 1.126 75 R CA 1.428 57.579 56.100 0.084 0.000 0.963 75 R CB -0.838 29.489 30.300 0.045 0.000 0.858 75 R HN 0.169 nan 8.270 nan 0.000 0.435 76 V N 1.742 121.647 119.914 -0.015 0.000 2.295 76 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 76 V C 1.650 177.690 176.094 -0.088 0.000 1.049 76 V CA 1.968 64.233 62.300 -0.058 0.000 1.024 76 V CB -0.475 31.301 31.823 -0.080 0.000 0.648 76 V HN 0.250 nan 8.190 nan 0.000 0.447 77 D N 0.163 120.504 120.400 -0.097 0.000 2.133 77 D HA -0.171 4.469 4.640 -0.001 0.000 0.195 77 D C 2.103 178.332 176.300 -0.118 0.000 0.997 77 D CA 1.312 55.231 54.000 -0.136 0.000 0.840 77 D CB -0.301 40.434 40.800 -0.110 0.000 0.947 77 D HN 0.352 nan 8.370 nan 0.000 0.452 78 L N 0.157 121.381 121.223 0.001 0.000 2.131 78 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 78 L C 2.626 179.476 176.870 -0.033 0.000 1.092 78 L CA 0.800 55.661 54.840 0.036 0.000 0.759 78 L CB -0.198 41.941 42.059 0.134 0.000 0.903 78 L HN -0.023 nan 8.230 nan 0.000 0.435 79 R N -0.423 120.042 120.500 -0.059 0.000 2.062 79 R HA -0.113 4.226 4.340 -0.001 0.000 0.229 79 R C 2.242 178.440 176.300 -0.170 0.000 1.128 79 R CA 1.793 57.847 56.100 -0.078 0.000 0.960 79 R CB -0.196 30.068 30.300 -0.061 0.000 0.855 79 R HN 0.242 nan 8.270 nan 0.000 0.432 80 T N 2.052 116.449 114.554 -0.261 0.000 2.652 80 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 80 T C 1.852 176.153 174.700 -0.665 0.000 1.039 80 T CA 1.424 63.240 62.100 -0.473 0.000 1.153 80 T CB -0.245 68.298 68.868 -0.542 0.000 0.863 80 T HN 0.185 nan 8.240 nan 0.000 0.428 81 L N 0.472 121.357 121.223 -0.564 0.000 2.127 81 L HA -0.081 4.258 4.340 -0.001 0.000 0.211 81 L C 2.476 179.237 176.870 -0.181 0.000 1.089 81 L CA 0.971 55.513 54.840 -0.496 0.000 0.757 81 L CB -0.648 40.962 42.059 -0.748 0.000 0.899 81 L HN 0.287 nan 8.230 nan 0.000 0.434 82 L N -0.720 120.415 121.223 -0.147 0.000 2.093 82 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 82 L C 2.625 179.491 176.870 -0.008 0.000 1.085 82 L CA 1.302 56.120 54.840 -0.036 0.000 0.755 82 L CB -1.026 41.018 42.059 -0.025 0.000 0.904 82 L HN 0.323 nan 8.230 nan 0.000 0.435 83 G N -0.983 107.763 108.800 -0.091 0.000 2.414 83 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.215 83 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.215 83 G C 1.320 176.248 174.900 0.047 0.000 1.188 83 G CA 0.292 45.368 45.100 -0.041 0.000 0.783 83 G HN 0.169 nan 8.290 nan 0.000 0.537 84 Y N 0.071 120.275 120.300 -0.158 0.000 2.193 84 Y HA -0.102 4.447 4.550 -0.001 0.000 0.285 84 Y C 2.092 177.782 175.900 -0.351 0.000 1.166 84 Y CA 0.333 58.247 58.100 -0.310 0.000 1.181 84 Y CB -0.803 37.355 38.460 -0.503 0.000 0.976 84 Y HN 0.335 nan 8.280 nan 0.000 0.520 85 Y N -0.582 119.797 120.300 0.132 0.000 2.485 85 Y HA 0.161 4.710 4.550 -0.001 0.000 0.260 85 Y C 0.900 176.841 175.900 0.068 0.000 1.173 85 Y CA -0.415 57.745 58.100 0.101 0.000 1.252 85 Y CB -0.474 38.064 38.460 0.130 0.000 1.123 85 Y HN 0.072 nan 8.280 nan 0.000 0.524 86 N N 1.552 120.347 118.700 0.158 0.000 2.725 86 N HA -0.239 4.501 4.740 -0.001 0.000 0.251 86 N C -0.839 174.739 175.510 0.114 0.000 1.031 86 N CA 0.603 53.718 53.050 0.108 0.000 0.720 86 N CB -0.737 37.804 38.487 0.089 0.000 0.930 86 N HN 0.516 nan 8.380 nan 0.000 0.543 87 Q N -0.486 119.383 119.800 0.115 0.000 2.204 87 Q HA 0.564 4.903 4.340 -0.001 0.000 0.254 87 Q C 0.190 176.245 176.000 0.092 0.000 0.981 87 Q CA -0.598 55.270 55.803 0.107 0.000 0.897 87 Q CB 1.284 30.073 28.738 0.085 0.000 1.273 87 Q HN 0.492 nan 8.270 nan 0.000 0.464 88 S N -0.223 115.543 115.700 0.111 0.000 2.632 88 S HA 0.258 4.727 4.470 -0.001 0.000 0.271 88 S C 0.358 175.026 174.600 0.112 0.000 1.260 88 S CA -0.800 57.456 58.200 0.094 0.000 1.010 88 S CB 1.092 64.340 63.200 0.080 0.000 0.965 88 S HN 0.543 nan 8.310 nan 0.000 0.534 89 K N 0.643 121.092 120.400 0.081 0.000 2.551 89 K HA 0.071 4.390 4.320 -0.001 0.000 0.192 89 K C 1.538 178.186 176.600 0.081 0.000 1.027 89 K CA 0.470 56.806 56.287 0.082 0.000 1.059 89 K CB -0.403 32.129 32.500 0.053 0.000 0.831 89 K HN 0.845 nan 8.250 nan 0.000 0.508 90 G N 0.527 109.375 108.800 0.079 0.000 2.719 90 G HA2 0.023 3.983 3.960 -0.001 0.000 0.211 90 G HA3 0.023 3.983 3.960 -0.001 0.000 0.211 90 G C 0.630 175.553 174.900 0.038 0.000 1.140 90 G CA -0.052 45.080 45.100 0.052 0.000 0.790 90 G HN 0.282 nan 8.290 nan 0.000 0.529 91 G N -0.137 108.696 108.800 0.055 0.000 2.504 91 G HA2 0.413 4.373 3.960 -0.001 0.000 0.288 91 G HA3 0.413 4.373 3.960 -0.001 0.000 0.288 91 G C -0.380 174.426 174.900 -0.156 0.000 1.182 91 G CA -0.063 44.997 45.100 -0.066 0.000 0.894 91 G HN 0.174 nan 8.290 nan 0.000 0.521 92 S N -0.279 115.248 115.700 -0.289 0.000 2.525 92 S HA 0.516 4.985 4.470 -0.001 0.000 0.278 92 S C -0.567 173.726 174.600 -0.512 0.000 1.234 92 S CA -0.676 57.382 58.200 -0.235 0.000 1.058 92 S CB 0.175 63.290 63.200 -0.142 0.000 0.983 92 S HN 0.554 nan 8.310 nan 0.000 0.495 93 H N 1.749 120.827 119.070 0.014 0.000 2.895 93 H HA 0.462 5.018 4.556 -0.001 0.000 0.373 93 H C -0.815 174.529 175.328 0.026 0.000 1.174 93 H CA -0.537 55.497 56.048 -0.023 0.000 1.144 93 H CB 1.999 31.808 29.762 0.078 0.000 1.793 93 H HN 0.527 nan 8.280 nan 0.000 0.551 94 T N 2.760 117.369 114.554 0.091 0.000 2.861 94 T HA 0.508 4.857 4.350 -0.001 0.000 0.287 94 T C 0.281 175.108 174.700 0.212 0.000 1.003 94 T CA -0.592 61.578 62.100 0.116 0.000 0.977 94 T CB 1.198 70.086 68.868 0.034 0.000 0.996 94 T HN 0.298 nan 8.240 nan 0.000 0.448 95 I N 2.807 123.529 120.570 0.255 0.000 2.433 95 I HA 0.425 4.595 4.170 -0.001 0.000 0.292 95 I C -0.177 176.051 176.117 0.186 0.000 1.001 95 I CA -0.771 60.714 61.300 0.309 0.000 1.119 95 I CB 1.979 40.221 38.000 0.403 0.000 1.289 95 I HN 0.433 nan 8.210 nan 0.000 0.438 96 Q N 4.589 124.500 119.800 0.186 0.000 2.377 96 Q HA 0.800 5.139 4.340 -0.001 0.000 0.271 96 Q C -1.479 174.575 176.000 0.090 0.000 1.077 96 Q CA -0.826 55.043 55.803 0.111 0.000 0.820 96 Q CB 3.577 32.390 28.738 0.124 0.000 1.347 96 Q HN 0.403 nan 8.270 nan 0.000 0.444 97 V N 2.261 122.179 119.914 0.008 0.000 2.932 97 V HA 0.572 4.692 4.120 -0.001 0.000 0.307 97 V C -0.996 175.068 176.094 -0.050 0.000 1.147 97 V CA -0.682 61.554 62.300 -0.106 0.000 0.951 97 V CB 2.106 33.782 31.823 -0.244 0.000 1.031 97 V HN 0.650 nan 8.190 nan 0.000 0.426 98 I N 2.175 122.716 120.570 -0.048 0.000 2.533 98 I HA 0.696 4.865 4.170 -0.001 0.000 0.290 98 I C -0.422 175.725 176.117 0.050 0.000 1.056 98 I CA -0.253 60.990 61.300 -0.094 0.000 1.057 98 I CB 2.290 40.223 38.000 -0.112 0.000 1.240 98 I HN 0.581 nan 8.210 nan 0.000 0.423 99 S N 2.885 118.622 115.700 0.063 0.000 2.549 99 S HA 0.957 5.427 4.470 -0.001 0.000 0.280 99 S C -0.233 174.413 174.600 0.078 0.000 1.109 99 S CA -0.747 57.522 58.200 0.114 0.000 0.905 99 S CB 2.523 65.790 63.200 0.111 0.000 1.081 99 S HN 1.017 nan 8.310 nan 0.000 0.477 100 G N -0.009 108.692 108.800 -0.164 0.000 2.441 100 G HA2 0.568 4.527 3.960 -0.001 0.000 0.294 100 G HA3 0.568 4.527 3.960 -0.001 0.000 0.294 100 G C -1.335 173.254 174.900 -0.519 0.000 1.393 100 G CA -0.133 44.809 45.100 -0.264 0.000 0.796 100 G HN 1.399 nan 8.290 nan 0.000 0.494 101 c N -1.231 117.206 118.600 -0.272 0.000 2.985 101 c HA 0.922 5.492 4.570 -0.001 0.000 0.314 101 c C -0.769 173.294 174.090 -0.045 0.000 1.215 101 c CA -1.085 55.127 56.329 -0.196 0.000 1.414 101 c CB 1.264 43.705 42.510 -0.115 0.000 1.842 101 c HN 0.920 nan 8.230 nan 0.000 0.477 102 E N 0.988 121.193 120.200 0.008 0.000 2.248 102 E HA 0.690 5.040 4.350 -0.001 0.000 0.267 102 E C -0.614 176.017 176.600 0.051 0.000 0.877 102 E CA -0.694 55.752 56.400 0.075 0.000 0.759 102 E CB 2.525 32.300 29.700 0.125 0.000 1.182 102 E HN 0.872 nan 8.360 nan 0.000 0.418 103 V N -0.884 119.068 119.914 0.063 0.000 3.046 103 V HA 0.894 5.013 4.120 -0.001 0.000 0.316 103 V C 0.301 176.415 176.094 0.033 0.000 1.104 103 V CA -0.666 61.661 62.300 0.046 0.000 1.006 103 V CB 1.562 33.417 31.823 0.053 0.000 1.058 103 V HN 0.704 nan 8.190 nan 0.000 0.440 104 G N 0.628 109.438 108.800 0.016 0.000 2.532 104 G HA2 0.440 4.399 3.960 -0.001 0.000 0.291 104 G HA3 0.440 4.399 3.960 -0.001 0.000 0.291 104 G C 0.736 175.645 174.900 0.014 0.000 1.349 104 G CA 0.113 45.209 45.100 -0.007 0.000 1.038 104 G HN 0.945 nan 8.290 nan 0.000 0.518 105 S N 0.400 116.098 115.700 -0.003 0.000 2.400 105 S HA -0.143 4.326 4.470 -0.001 0.000 0.232 105 S C 1.850 176.468 174.600 0.029 0.000 1.025 105 S CA 1.773 59.986 58.200 0.022 0.000 0.993 105 S CB -0.203 62.997 63.200 0.000 0.000 0.808 105 S HN 0.782 nan 8.310 nan 0.000 0.478 106 D N 0.199 120.606 120.400 0.012 0.000 2.349 106 D HA 0.173 4.813 4.640 -0.001 0.000 0.224 106 D C 1.244 177.546 176.300 0.003 0.000 1.029 106 D CA 0.777 54.780 54.000 0.004 0.000 0.879 106 D CB -0.681 40.117 40.800 -0.004 0.000 0.906 106 D HN 0.410 nan 8.370 nan 0.000 0.528 107 G N 0.332 109.141 108.800 0.015 0.000 2.141 107 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.242 107 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.242 107 G C 0.177 175.075 174.900 -0.004 0.000 0.982 107 G CA -0.081 45.024 45.100 0.008 0.000 0.662 107 G HN 0.455 nan 8.290 nan 0.000 0.527 108 R N -0.787 119.711 120.500 -0.003 0.000 2.500 108 R HA 0.624 4.964 4.340 -0.001 0.000 0.277 108 R C 0.412 176.710 176.300 -0.004 0.000 1.026 108 R CA -0.939 55.156 56.100 -0.009 0.000 1.058 108 R CB 1.050 31.344 30.300 -0.010 0.000 1.078 108 R HN 0.239 nan 8.270 nan 0.000 0.509 109 L N 2.709 123.926 121.223 -0.010 0.000 2.462 109 L HA 0.031 4.370 4.340 -0.001 0.000 0.272 109 L C 0.263 177.134 176.870 0.002 0.000 1.166 109 L CA 0.744 55.580 54.840 -0.008 0.000 0.880 109 L CB 0.400 42.447 42.059 -0.020 0.000 1.142 109 L HN 0.678 nan 8.230 nan 0.000 0.473 110 L N 4.779 126.010 121.223 0.013 0.000 2.286 110 L HA 0.284 4.624 4.340 -0.001 0.000 0.203 110 L C 0.691 177.582 176.870 0.036 0.000 1.068 110 L CA 0.257 55.110 54.840 0.023 0.000 0.811 110 L CB -0.122 41.955 42.059 0.030 0.000 0.989 110 L HN 0.821 nan 8.230 nan 0.000 0.467 111 R N -1.391 119.137 120.500 0.046 0.000 2.765 111 R HA 0.556 4.895 4.340 -0.001 0.000 0.277 111 R C -1.220 175.097 176.300 0.027 0.000 1.028 111 R CA -0.648 55.492 56.100 0.068 0.000 0.860 111 R CB 0.771 31.152 30.300 0.134 0.000 1.270 111 R HN -0.111 nan 8.270 nan 0.000 0.484 112 G N 0.526 109.338 108.800 0.019 0.000 2.574 112 G HA2 0.766 4.725 3.960 -0.001 0.000 0.299 112 G HA3 0.766 4.725 3.960 -0.001 0.000 0.299 112 G C -1.798 173.098 174.900 -0.007 0.000 1.298 112 G CA -0.852 44.171 45.100 -0.128 0.000 0.952 112 G HN 0.685 nan 8.290 nan 0.000 0.477 113 Y N -1.947 118.398 120.300 0.076 0.000 2.641 113 Y HA 0.786 5.335 4.550 -0.001 0.000 0.333 113 Y C -0.919 175.051 175.900 0.117 0.000 1.174 113 Y CA -1.462 56.687 58.100 0.081 0.000 1.057 113 Y CB 1.695 40.196 38.460 0.068 0.000 1.322 113 Y HN 0.677 nan 8.280 nan 0.000 0.457 114 Q N 1.789 121.799 119.800 0.351 0.000 2.280 114 Q HA 0.518 4.857 4.340 -0.001 0.000 0.259 114 Q C -2.124 174.116 176.000 0.401 0.000 0.964 114 Q CA -0.498 55.501 55.803 0.328 0.000 0.844 114 Q CB 2.190 31.129 28.738 0.334 0.000 1.334 114 Q HN 0.870 nan 8.270 nan 0.000 0.423 115 Q N 2.236 122.221 119.800 0.308 0.000 2.372 115 Q HA 0.492 4.832 4.340 -0.001 0.000 0.273 115 Q C -1.661 174.512 176.000 0.288 0.000 1.078 115 Q CA -0.639 55.378 55.803 0.358 0.000 0.806 115 Q CB 2.317 31.205 28.738 0.250 0.000 1.332 115 Q HN 0.529 nan 8.270 nan 0.000 0.435 116 Y N 0.132 120.637 120.300 0.342 0.000 2.487 116 Y HA 0.820 5.369 4.550 -0.001 0.000 0.337 116 Y C -0.228 175.868 175.900 0.327 0.000 1.076 116 Y CA -0.769 57.537 58.100 0.343 0.000 1.115 116 Y CB 2.206 40.910 38.460 0.406 0.000 1.235 116 Y HN 0.674 nan 8.280 nan 0.000 0.468 117 A N 1.748 124.834 122.820 0.444 0.000 2.549 117 A HA 0.655 4.974 4.320 -0.001 0.000 0.297 117 A C -2.513 175.290 177.584 0.365 0.000 1.061 117 A CA -0.641 51.616 52.037 0.367 0.000 0.690 117 A CB 1.201 20.350 19.000 0.249 0.000 1.287 117 A HN 0.596 nan 8.150 nan 0.000 0.402 118 Y N 1.328 121.732 120.300 0.173 0.000 2.350 118 Y HA 0.463 5.012 4.550 -0.001 0.000 0.338 118 Y C -0.129 175.811 175.900 0.067 0.000 0.961 118 Y CA -0.960 57.191 58.100 0.085 0.000 1.100 118 Y CB 1.254 39.734 38.460 0.035 0.000 1.179 118 Y HN 0.889 nan 8.280 nan 0.000 0.454 119 D N 4.285 124.489 120.400 -0.327 0.000 2.737 119 D HA -0.186 4.454 4.640 -0.001 0.000 0.233 119 D C 1.107 177.347 176.300 -0.101 0.000 1.155 119 D CA 2.003 55.826 54.000 -0.294 0.000 0.667 119 D CB -1.181 39.333 40.800 -0.478 0.000 1.060 119 D HN 1.268 nan 8.370 nan 0.000 0.427 120 G N -1.856 106.939 108.800 -0.008 0.000 2.143 120 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.248 120 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.248 120 G C 0.344 175.278 174.900 0.056 0.000 0.991 120 G CA 0.284 45.401 45.100 0.029 0.000 0.689 120 G HN 0.618 nan 8.290 nan 0.000 0.522 121 C N 0.732 120.087 119.300 0.092 0.000 2.626 121 C HA 0.556 5.015 4.460 -0.001 0.000 0.310 121 C C 0.176 175.288 174.990 0.203 0.000 1.191 121 C CA -1.417 57.674 59.018 0.122 0.000 1.517 121 C CB 1.579 29.379 27.740 0.100 0.000 2.102 121 C HN 0.483 nan 8.230 nan 0.000 0.479 122 D N 0.709 121.220 120.400 0.184 0.000 2.525 122 D HA -0.001 4.638 4.640 -0.001 0.000 0.235 122 D C -0.116 176.360 176.300 0.294 0.000 1.137 122 D CA 0.764 54.898 54.000 0.224 0.000 0.868 122 D CB 0.904 41.798 40.800 0.157 0.000 1.180 122 D HN 0.742 nan 8.370 nan 0.000 0.465 123 Y N 2.286 122.707 120.300 0.201 0.000 2.740 123 Y HA 0.372 4.921 4.550 -0.001 0.000 0.257 123 Y C 0.124 176.086 175.900 0.104 0.000 1.064 123 Y CA 0.002 58.207 58.100 0.176 0.000 1.351 123 Y CB 0.779 39.373 38.460 0.223 0.000 1.439 123 Y HN 0.413 nan 8.280 nan 0.000 0.488 124 I N 0.704 121.418 120.570 0.239 0.000 2.775 124 I HA 0.654 4.823 4.170 -0.001 0.000 0.295 124 I C -1.886 174.480 176.117 0.414 0.000 1.287 124 I CA -0.926 60.453 61.300 0.132 0.000 1.029 124 I CB 2.036 39.958 38.000 -0.130 0.000 1.282 124 I HN 0.196 nan 8.210 nan 0.000 0.426 125 A N 5.916 128.992 122.820 0.426 0.000 2.515 125 A HA 0.694 5.013 4.320 -0.001 0.000 0.298 125 A C -1.835 176.042 177.584 0.488 0.000 1.059 125 A CA -0.545 51.782 52.037 0.482 0.000 0.698 125 A CB 1.729 20.912 19.000 0.306 0.000 1.289 125 A HN 0.640 nan 8.150 nan 0.000 0.404 126 L N 1.731 123.185 121.223 0.385 0.000 2.380 126 L HA 0.318 4.658 4.340 -0.001 0.000 0.273 126 L C 0.165 177.048 176.870 0.021 0.000 1.138 126 L CA -0.035 54.807 54.840 0.003 0.000 0.832 126 L CB 0.182 42.170 42.059 -0.119 0.000 1.124 126 L HN 0.723 nan 8.230 nan 0.000 0.454 127 N N 2.441 121.100 118.700 -0.067 0.000 2.347 127 N HA 0.035 4.774 4.740 -0.001 0.000 0.253 127 N C 0.760 176.259 175.510 -0.018 0.000 1.274 127 N CA -0.326 52.715 53.050 -0.015 0.000 0.941 127 N CB 0.681 39.153 38.487 -0.024 0.000 1.200 127 N HN 0.557 nan 8.380 nan 0.000 0.514 128 E N 0.317 120.522 120.200 0.008 0.000 2.110 128 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 128 E C 1.006 177.603 176.600 -0.005 0.000 0.988 128 E CA 1.203 57.614 56.400 0.018 0.000 0.804 128 E CB -0.211 29.502 29.700 0.021 0.000 0.745 128 E HN 0.612 nan 8.360 nan 0.000 0.458 129 D N 1.262 121.648 120.400 -0.024 0.000 2.351 129 D HA -0.194 4.445 4.640 -0.001 0.000 0.216 129 D C 0.770 177.036 176.300 -0.057 0.000 0.968 129 D CA 0.409 54.389 54.000 -0.034 0.000 0.899 129 D CB -0.182 40.598 40.800 -0.034 0.000 0.907 129 D HN 0.267 nan 8.370 nan 0.000 0.514 130 L N -1.622 119.549 121.223 -0.086 0.000 4.232 130 L HA -0.289 4.050 4.340 -0.001 0.000 0.415 130 L C 1.138 177.904 176.870 -0.173 0.000 1.168 130 L CA 0.890 55.654 54.840 -0.126 0.000 0.966 130 L CB -1.502 40.515 42.059 -0.069 0.000 2.052 130 L HN 0.184 nan 8.230 nan 0.000 0.887 131 K N -1.101 119.189 120.400 -0.182 0.000 2.504 131 K HA 0.156 4.475 4.320 -0.001 0.000 0.203 131 K C 0.874 177.340 176.600 -0.223 0.000 1.350 131 K CA 0.980 57.169 56.287 -0.163 0.000 0.953 131 K CB 0.987 33.443 32.500 -0.073 0.000 1.243 131 K HN 0.472 nan 8.250 nan 0.000 0.534 132 T N -1.784 112.625 114.554 -0.241 0.000 2.940 132 T HA 0.535 4.884 4.350 -0.001 0.000 0.288 132 T C -0.854 173.663 174.700 -0.306 0.000 1.045 132 T CA -0.875 61.111 62.100 -0.189 0.000 1.018 132 T CB 1.220 70.077 68.868 -0.019 0.000 1.151 132 T HN 0.060 nan 8.240 nan 0.000 0.529 133 W N -0.181 121.180 121.300 0.101 0.000 2.655 133 W HA 0.668 5.327 4.660 -0.001 0.000 0.358 133 W C 0.112 176.658 176.519 0.046 0.000 1.100 133 W CA -0.730 56.679 57.345 0.107 0.000 1.195 133 W CB 1.895 31.438 29.460 0.138 0.000 1.403 133 W HN 0.784 nan 8.180 nan 0.000 0.589 134 T N 0.803 115.534 114.554 0.294 0.000 2.928 134 T HA 0.709 5.058 4.350 -0.001 0.000 0.296 134 T C -1.156 173.587 174.700 0.071 0.000 1.000 134 T CA -0.469 61.712 62.100 0.135 0.000 0.989 134 T CB 0.489 69.420 68.868 0.104 0.000 1.005 134 T HN 0.578 nan 8.240 nan 0.000 0.442 135 A N 2.876 125.672 122.820 -0.040 0.000 2.324 135 A HA 0.809 5.128 4.320 -0.001 0.000 0.330 135 A C 1.188 178.700 177.584 -0.120 0.000 1.165 135 A CA -0.158 51.781 52.037 -0.163 0.000 0.813 135 A CB 0.929 19.753 19.000 -0.293 0.000 1.197 135 A HN 1.147 nan 8.150 nan 0.000 0.484 136 A N 1.520 124.262 122.820 -0.129 0.000 2.123 136 A HA 0.380 4.699 4.320 -0.001 0.000 0.214 136 A C 0.558 178.111 177.584 -0.053 0.000 1.152 136 A CA 1.538 53.547 52.037 -0.047 0.000 0.728 136 A CB -0.313 18.700 19.000 0.022 0.000 0.814 136 A HN 0.963 nan 8.150 nan 0.000 0.464 137 D N -4.287 116.039 120.400 -0.124 0.000 2.768 137 D HA 0.247 4.887 4.640 -0.001 0.000 0.327 137 D C 0.635 176.832 176.300 -0.172 0.000 1.302 137 D CA -0.674 53.275 54.000 -0.084 0.000 0.897 137 D CB -0.234 40.588 40.800 0.037 0.000 1.420 137 D HN -0.189 nan 8.370 nan 0.000 0.494 138 M N 0.120 119.640 119.600 -0.133 0.000 2.106 138 M HA -0.082 4.397 4.480 -0.001 0.000 0.259 138 M C 2.055 178.159 176.300 -0.327 0.000 1.068 138 M CA 2.295 57.479 55.300 -0.193 0.000 1.100 138 M CB -1.510 31.008 32.600 -0.136 0.000 1.351 138 M HN 0.698 nan 8.290 nan 0.000 0.404 139 A N 0.183 122.782 122.820 -0.368 0.000 1.877 139 A HA -0.006 4.314 4.320 -0.001 0.000 0.216 139 A C 2.401 179.632 177.584 -0.588 0.000 1.186 139 A CA 2.187 53.890 52.037 -0.558 0.000 0.620 139 A CB -1.011 17.608 19.000 -0.636 0.000 0.822 139 A HN 0.502 nan 8.150 nan 0.000 0.443 140 A N -0.957 121.458 122.820 -0.675 0.000 2.076 140 A HA -0.038 4.281 4.320 -0.001 0.000 0.220 140 A C 2.033 179.205 177.584 -0.687 0.000 1.160 140 A CA 1.662 53.101 52.037 -0.998 0.000 0.653 140 A CB -0.500 17.827 19.000 -1.122 0.000 0.801 140 A HN 0.533 nan 8.150 nan 0.000 0.455 141 L N -0.195 120.693 121.223 -0.558 0.000 2.141 141 L HA -0.054 4.286 4.340 -0.001 0.000 0.209 141 L C 2.180 178.653 176.870 -0.663 0.000 1.094 141 L CA 1.417 55.912 54.840 -0.575 0.000 0.763 141 L CB -0.392 41.409 42.059 -0.429 0.000 0.908 141 L HN 0.454 nan 8.230 nan 0.000 0.437 142 I N -1.379 118.847 120.570 -0.574 0.000 2.179 142 I HA -0.306 3.864 4.170 -0.001 0.000 0.242 142 I C 2.153 177.995 176.117 -0.459 0.000 1.088 142 I CA 1.682 62.685 61.300 -0.496 0.000 1.357 142 I CB -0.730 36.831 38.000 -0.731 0.000 1.051 142 I HN 0.215 nan 8.210 nan 0.000 0.409 143 T N 0.560 114.775 114.554 -0.564 0.000 2.746 143 T HA -0.232 4.118 4.350 -0.001 0.000 0.267 143 T C 1.910 176.075 174.700 -0.892 0.000 1.039 143 T CA 1.442 63.094 62.100 -0.746 0.000 1.142 143 T CB -0.226 68.117 68.868 -0.876 0.000 0.866 143 T HN 0.304 nan 8.240 nan 0.000 0.444 144 K N 0.170 120.131 120.400 -0.733 0.000 2.032 144 K HA -0.230 4.090 4.320 -0.001 0.000 0.209 144 K C 2.226 178.690 176.600 -0.226 0.000 1.048 144 K CA 1.565 57.545 56.287 -0.511 0.000 0.927 144 K CB -0.163 32.087 32.500 -0.418 0.000 0.712 144 K HN 0.375 nan 8.250 nan 0.000 0.441 145 H N 0.746 119.698 119.070 -0.197 0.000 2.353 145 H HA -0.047 4.509 4.556 -0.001 0.000 0.300 145 H C 2.007 177.297 175.328 -0.063 0.000 1.090 145 H CA 1.348 57.336 56.048 -0.101 0.000 1.327 145 H CB -0.069 29.625 29.762 -0.113 0.000 1.383 145 H HN 0.250 nan 8.280 nan 0.000 0.508 146 K N -0.290 120.110 120.400 0.001 0.000 2.032 146 K HA -0.171 4.148 4.320 -0.001 0.000 0.209 146 K C 2.119 178.828 176.600 0.181 0.000 1.048 146 K CA 1.291 57.606 56.287 0.047 0.000 0.927 146 K CB -0.119 32.376 32.500 -0.008 0.000 0.712 146 K HN 0.261 nan 8.250 nan 0.000 0.441 147 W N 1.801 123.014 121.300 -0.145 0.000 2.425 147 W HA -0.069 4.590 4.660 -0.001 0.000 0.277 147 W C 1.674 178.203 176.519 0.016 0.000 1.231 147 W CA 0.597 57.842 57.345 -0.166 0.000 1.248 147 W CB -0.547 28.594 29.460 -0.532 0.000 1.117 147 W HN 0.239 nan 8.180 nan 0.000 0.568 148 E N -0.361 120.004 120.200 0.275 0.000 2.107 148 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 148 E C 1.940 178.645 176.600 0.174 0.000 0.982 148 E CA 0.992 57.550 56.400 0.265 0.000 0.809 148 E CB -0.260 29.589 29.700 0.248 0.000 0.756 148 E HN 0.373 nan 8.360 nan 0.000 0.459 149 Q N -0.109 119.772 119.800 0.135 0.000 2.245 149 Q HA 0.026 4.365 4.340 -0.001 0.000 0.201 149 Q C 1.818 177.867 176.000 0.081 0.000 0.955 149 Q CA 0.961 56.817 55.803 0.087 0.000 0.870 149 Q CB 0.220 28.993 28.738 0.059 0.000 0.945 149 Q HN 0.165 nan 8.270 nan 0.000 0.461 150 A N 0.057 122.938 122.820 0.101 0.000 2.195 150 A HA 0.316 4.635 4.320 -0.001 0.000 0.210 150 A C 1.315 178.939 177.584 0.065 0.000 1.165 150 A CA 0.603 52.682 52.037 0.070 0.000 0.806 150 A CB -0.131 18.908 19.000 0.064 0.000 0.847 150 A HN 0.361 nan 8.150 nan 0.000 0.482 151 G N 0.235 109.098 108.800 0.106 0.000 2.298 151 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.287 151 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.287 151 G C 0.391 175.348 174.900 0.095 0.000 1.075 151 G CA 0.487 45.652 45.100 0.108 0.000 0.960 151 G HN 0.414 nan 8.290 nan 0.000 0.502 152 E N -0.139 120.131 120.200 0.118 0.000 2.107 152 E HA -0.001 4.349 4.350 -0.001 0.000 0.191 152 E C 2.807 179.514 176.600 0.178 0.000 0.982 152 E CA 1.139 57.564 56.400 0.042 0.000 0.809 152 E CB -0.495 29.059 29.700 -0.243 0.000 0.756 152 E HN 0.890 nan 8.360 nan 0.000 0.459 153 A N 1.430 124.453 122.820 0.340 0.000 2.024 153 A HA -0.239 4.080 4.320 -0.001 0.000 0.220 153 A C 2.095 179.703 177.584 0.040 0.000 1.164 153 A CA 1.801 53.922 52.037 0.141 0.000 0.643 153 A CB -0.448 18.525 19.000 -0.045 0.000 0.806 153 A HN 0.288 nan 8.150 nan 0.000 0.451 154 E N -0.398 119.837 120.200 0.058 0.000 2.152 154 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 154 E C 2.195 178.815 176.600 0.032 0.000 0.983 154 E CA 0.769 57.189 56.400 0.032 0.000 0.818 154 E CB -0.024 29.696 29.700 0.034 0.000 0.758 154 E HN 0.648 nan 8.360 nan 0.000 0.467 155 R N 0.053 120.574 120.500 0.035 0.000 2.062 155 R HA -0.076 4.263 4.340 -0.001 0.000 0.229 155 R C 2.532 178.861 176.300 0.049 0.000 1.128 155 R CA 1.013 57.129 56.100 0.027 0.000 0.960 155 R CB -0.455 29.844 30.300 -0.002 0.000 0.855 155 R HN 0.179 nan 8.270 nan 0.000 0.432 156 L N 1.537 122.791 121.223 0.053 0.000 2.017 156 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 156 L C 2.423 179.358 176.870 0.109 0.000 1.073 156 L CA 1.754 56.644 54.840 0.084 0.000 0.745 156 L CB -0.457 41.663 42.059 0.101 0.000 0.894 156 L HN 0.005 nan 8.230 nan 0.000 0.432 157 R N -0.529 120.000 120.500 0.049 0.000 2.105 157 R HA -0.177 4.162 4.340 -0.001 0.000 0.239 157 R C 2.154 178.477 176.300 0.039 0.000 1.135 157 R CA 1.409 57.523 56.100 0.025 0.000 0.967 157 R CB -0.418 29.876 30.300 -0.010 0.000 0.861 157 R HN 0.550 nan 8.270 nan 0.000 0.442 158 A N -0.129 122.724 122.820 0.054 0.000 1.933 158 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 158 A C 1.942 179.569 177.584 0.072 0.000 1.175 158 A CA 1.380 53.447 52.037 0.050 0.000 0.628 158 A CB -0.740 18.292 19.000 0.053 0.000 0.814 158 A HN 0.638 nan 8.150 nan 0.000 0.444 159 Y N 0.344 120.641 120.300 -0.006 0.000 2.130 159 Y HA -0.081 4.469 4.550 -0.001 0.000 0.287 159 Y C 1.962 177.865 175.900 0.004 0.000 1.124 159 Y CA 1.759 59.858 58.100 -0.001 0.000 1.118 159 Y CB -0.439 38.011 38.460 -0.017 0.000 0.994 159 Y HN 0.175 nan 8.280 nan 0.000 0.497 160 L N 0.253 121.463 121.223 -0.023 0.000 2.081 160 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 160 L C 2.364 179.142 176.870 -0.153 0.000 1.080 160 L CA 1.957 56.723 54.840 -0.123 0.000 0.754 160 L CB -0.517 41.545 42.059 0.006 0.000 0.893 160 L HN 0.363 nan 8.230 nan 0.000 0.433 161 E N -0.785 119.360 120.200 -0.092 0.000 2.170 161 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 161 E C 1.866 178.416 176.600 -0.083 0.000 0.981 161 E CA 0.742 57.099 56.400 -0.072 0.000 0.830 161 E CB 0.100 29.776 29.700 -0.039 0.000 0.775 161 E HN 0.543 nan 8.360 nan 0.000 0.470 162 G N 0.207 108.950 108.800 -0.095 0.000 2.534 162 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.224 162 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.224 162 G C 1.414 176.255 174.900 -0.098 0.000 1.822 162 G CA 0.550 45.605 45.100 -0.075 0.000 0.805 162 G HN 0.066 nan 8.290 nan 0.000 0.649 163 T N 0.671 115.174 114.554 -0.086 0.000 2.620 163 T HA -0.320 4.029 4.350 -0.001 0.000 0.267 163 T C 2.292 176.941 174.700 -0.086 0.000 1.044 163 T CA 1.763 63.859 62.100 -0.007 0.000 1.161 163 T CB -0.886 68.008 68.868 0.044 0.000 0.862 163 T HN 0.363 nan 8.240 nan 0.000 0.438 164 c N 1.013 119.297 118.600 -0.527 0.000 2.413 164 c HA -0.081 4.488 4.570 -0.001 0.000 0.276 164 c C 2.821 176.854 174.090 -0.095 0.000 1.236 164 c CA 0.883 56.977 56.329 -0.392 0.000 1.735 164 c CB -1.311 40.846 42.510 -0.588 0.000 2.031 164 c HN 0.434 nan 8.230 nan 0.000 0.474 165 V N 0.814 120.658 119.914 -0.117 0.000 2.261 165 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 165 V C 2.410 178.466 176.094 -0.064 0.000 1.047 165 V CA 2.521 64.782 62.300 -0.066 0.000 1.015 165 V CB -0.881 30.899 31.823 -0.071 0.000 0.642 165 V HN 0.603 nan 8.190 nan 0.000 0.446 166 E N -1.216 118.933 120.200 -0.085 0.000 2.077 166 E HA -0.259 4.091 4.350 -0.001 0.000 0.193 166 E C 2.028 178.469 176.600 -0.265 0.000 0.989 166 E CA 1.756 58.055 56.400 -0.169 0.000 0.800 166 E CB -0.237 29.346 29.700 -0.195 0.000 0.746 166 E HN 0.718 nan 8.360 nan 0.000 0.452 167 W N 0.656 121.826 121.300 -0.217 0.000 2.436 167 W HA -0.070 4.589 4.660 -0.001 0.000 0.284 167 W C 2.131 178.301 176.519 -0.583 0.000 1.225 167 W CA 0.173 57.280 57.345 -0.396 0.000 1.271 167 W CB -0.257 29.037 29.460 -0.277 0.000 1.114 167 W HN 0.126 nan 8.180 nan 0.000 0.559 168 L N 1.150 122.343 121.223 -0.051 0.000 2.017 168 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 168 L C 2.251 179.079 176.870 -0.069 0.000 1.073 168 L CA 1.913 56.767 54.840 0.022 0.000 0.745 168 L CB -0.896 41.212 42.059 0.080 0.000 0.894 168 L HN -0.079 nan 8.230 nan 0.000 0.432 169 R N -0.714 119.719 120.500 -0.111 0.000 2.105 169 R HA -0.184 4.156 4.340 -0.001 0.000 0.239 169 R C 2.477 178.679 176.300 -0.163 0.000 1.135 169 R CA 1.679 57.705 56.100 -0.124 0.000 0.967 169 R CB -0.463 29.762 30.300 -0.125 0.000 0.861 169 R HN 0.427 nan 8.270 nan 0.000 0.442 170 R N 0.055 120.406 120.500 -0.249 0.000 2.075 170 R HA -0.166 4.174 4.340 -0.001 0.000 0.232 170 R C 1.758 178.006 176.300 -0.087 0.000 1.126 170 R CA 1.495 57.449 56.100 -0.243 0.000 0.963 170 R CB -0.209 29.835 30.300 -0.427 0.000 0.858 170 R HN 0.176 nan 8.270 nan 0.000 0.435 171 Y N 1.064 121.373 120.300 0.015 0.000 2.181 171 Y HA -0.176 4.374 4.550 -0.001 0.000 0.288 171 Y C 2.195 177.881 175.900 -0.357 0.000 1.146 171 Y CA 0.941 59.018 58.100 -0.037 0.000 1.164 171 Y CB -0.687 37.778 38.460 0.008 0.000 0.982 171 Y HN 0.058 nan 8.280 nan 0.000 0.515 172 L N -0.189 120.943 121.223 -0.153 0.000 2.083 172 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 172 L C 2.547 179.266 176.870 -0.250 0.000 1.083 172 L CA 1.573 56.239 54.840 -0.289 0.000 0.752 172 L CB -0.453 41.438 42.059 -0.279 0.000 0.899 172 L HN 0.156 nan 8.230 nan 0.000 0.433 173 K N 0.278 120.580 120.400 -0.164 0.000 1.973 173 K HA -0.157 4.163 4.320 -0.001 0.000 0.210 173 K C 1.930 178.464 176.600 -0.109 0.000 1.045 173 K CA 1.591 57.806 56.287 -0.121 0.000 0.937 173 K CB -0.003 32.441 32.500 -0.093 0.000 0.721 173 K HN 0.190 nan 8.250 nan 0.000 0.438 174 N N -0.037 118.629 118.700 -0.057 0.000 2.272 174 N HA -0.109 4.631 4.740 -0.001 0.000 0.185 174 N C 1.254 176.733 175.510 -0.052 0.000 1.014 174 N CA 1.454 54.519 53.050 0.024 0.000 0.870 174 N CB -0.197 38.404 38.487 0.190 0.000 0.975 174 N HN 0.417 nan 8.380 nan 0.000 0.433 175 G N 0.280 108.851 108.800 -0.381 0.000 3.774 175 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.287 175 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.287 175 G C 1.071 175.630 174.900 -0.569 0.000 1.030 175 G CA -0.238 44.399 45.100 -0.772 0.000 0.824 175 G HN 0.292 nan 8.290 nan 0.000 0.518 176 N N 1.759 120.268 118.700 -0.319 0.000 2.192 176 N HA -0.184 4.555 4.740 -0.001 0.000 0.188 176 N C 2.081 177.508 175.510 -0.137 0.000 1.013 176 N CA 1.582 54.505 53.050 -0.211 0.000 0.863 176 N CB -0.512 37.896 38.487 -0.133 0.000 0.990 176 N HN 0.199 nan 8.380 nan 0.000 0.430 177 A N -0.050 122.704 122.820 -0.110 0.000 1.972 177 A HA -0.067 4.252 4.320 -0.001 0.000 0.219 177 A C 2.298 179.852 177.584 -0.050 0.000 1.169 177 A CA 1.961 53.968 52.037 -0.050 0.000 0.635 177 A CB -0.851 18.138 19.000 -0.018 0.000 0.810 177 A HN 0.479 nan 8.150 nan 0.000 0.446 178 T N -0.377 114.112 114.554 -0.109 0.000 2.953 178 T HA 0.149 4.498 4.350 -0.001 0.000 0.247 178 T C 1.690 176.338 174.700 -0.087 0.000 1.029 178 T CA 0.947 62.992 62.100 -0.091 0.000 1.144 178 T CB -0.198 68.655 68.868 -0.025 0.000 0.870 178 T HN 0.321 nan 8.240 nan 0.000 0.446 179 L N 0.641 121.771 121.223 -0.154 0.000 2.313 179 L HA 0.243 4.583 4.340 -0.001 0.000 0.214 179 L C 1.464 178.384 176.870 0.083 0.000 1.119 179 L CA 0.793 55.615 54.840 -0.030 0.000 0.809 179 L CB -0.219 41.691 42.059 -0.249 0.000 0.933 179 L HN 0.197 nan 8.230 nan 0.000 0.449 180 L N 0.042 121.279 121.223 0.024 0.000 2.910 180 L HA 0.195 4.535 4.340 -0.001 0.000 0.252 180 L C 1.033 177.975 176.870 0.120 0.000 1.195 180 L CA -0.273 54.610 54.840 0.073 0.000 1.003 180 L CB -0.195 41.864 42.059 -0.000 0.000 1.328 180 L HN 0.266 nan 8.230 nan 0.000 0.540 181 R N -0.512 120.085 120.500 0.162 0.000 2.580 181 R HA 0.515 4.855 4.340 -0.001 0.000 0.267 181 R C -0.731 175.741 176.300 0.286 0.000 1.125 181 R CA -0.267 55.936 56.100 0.172 0.000 1.188 181 R CB 0.756 31.126 30.300 0.117 0.000 1.155 181 R HN -0.196 nan 8.270 nan 0.000 0.586 182 T N 1.043 115.750 114.554 0.255 0.000 3.143 182 T HA 0.204 4.554 4.350 -0.001 0.000 0.312 182 T C -1.773 173.107 174.700 0.299 0.000 0.986 182 T CA -0.753 61.530 62.100 0.306 0.000 1.024 182 T CB 1.306 70.297 68.868 0.204 0.000 1.030 182 T HN 0.532 nan 8.240 nan 0.000 0.448 183 D N 2.128 122.762 120.400 0.390 0.000 2.233 183 D HA 0.450 5.089 4.640 -0.001 0.000 0.240 183 D C -0.126 176.345 176.300 0.283 0.000 1.074 183 D CA -0.272 53.905 54.000 0.295 0.000 0.838 183 D CB 1.465 42.434 40.800 0.281 0.000 1.124 183 D HN 0.310 nan 8.370 nan 0.000 0.475 184 S N 2.798 118.614 115.700 0.194 0.000 2.545 184 S HA 0.428 4.897 4.470 -0.001 0.000 0.275 184 S C -2.220 172.432 174.600 0.086 0.000 1.299 184 S CA -1.088 57.191 58.200 0.131 0.000 1.048 184 S CB 0.926 64.198 63.200 0.119 0.000 0.938 184 S HN 0.274 nan 8.310 nan 0.000 0.496 185 P HA 0.265 nan 4.420 nan 0.000 0.272 185 P C -0.812 176.546 177.300 0.097 0.000 1.230 185 P CA -0.420 62.733 63.100 0.089 0.000 0.788 185 P CB 0.440 32.084 31.700 -0.093 0.000 0.949 186 K N 1.265 121.757 120.400 0.153 0.000 2.450 186 K HA 0.705 5.024 4.320 -0.001 0.000 0.257 186 K C -0.775 175.939 176.600 0.190 0.000 0.953 186 K CA -0.608 55.761 56.287 0.137 0.000 0.844 186 K CB 1.983 34.560 32.500 0.128 0.000 1.103 186 K HN 0.462 nan 8.250 nan 0.000 0.429 187 A N 2.935 125.848 122.820 0.154 0.000 2.322 187 A HA 0.723 5.042 4.320 -0.001 0.000 0.327 187 A C -0.911 176.827 177.584 0.256 0.000 1.134 187 A CA -0.508 51.634 52.037 0.176 0.000 0.831 187 A CB 0.809 19.843 19.000 0.056 0.000 1.288 187 A HN 0.931 nan 8.150 nan 0.000 0.472 188 H N -1.803 117.367 119.070 0.167 0.000 3.037 188 H HA 0.620 5.175 4.556 -0.001 0.000 0.336 188 H C -2.282 173.211 175.328 0.274 0.000 1.323 188 H CA -0.722 55.428 56.048 0.170 0.000 1.159 188 H CB 0.529 30.361 29.762 0.118 0.000 1.882 188 H HN 0.517 nan 8.280 nan 0.000 0.535 189 V N 1.717 121.832 119.914 0.336 0.000 2.715 189 V HA 0.513 4.632 4.120 -0.001 0.000 0.310 189 V C 0.336 176.650 176.094 0.365 0.000 1.054 189 V CA -0.218 62.289 62.300 0.345 0.000 0.928 189 V CB 1.762 33.827 31.823 0.404 0.000 1.007 189 V HN 1.047 nan 8.190 nan 0.000 0.437 190 T N -0.300 114.390 114.554 0.228 0.000 2.908 190 T HA 0.546 4.895 4.350 -0.001 0.000 0.290 190 T C -0.848 173.625 174.700 -0.378 0.000 1.034 190 T CA -0.621 61.489 62.100 0.016 0.000 1.010 190 T CB 1.784 70.710 68.868 0.097 0.000 1.068 190 T HN 0.759 nan 8.240 nan 0.000 0.481 191 H N 1.435 120.048 119.070 -0.761 0.000 2.489 191 H HA 0.373 4.928 4.556 -0.001 0.000 0.343 191 H C -1.071 173.732 175.328 -0.875 0.000 1.086 191 H CA -0.613 54.862 56.048 -0.955 0.000 1.198 191 H CB 0.995 29.983 29.762 -1.289 0.000 1.490 191 H HN 0.702 nan 8.280 nan 0.000 0.504 192 H N 2.641 121.342 119.070 -0.615 0.000 2.782 192 H HA 0.180 4.736 4.556 -0.001 0.000 0.347 192 H C -0.359 174.665 175.328 -0.507 0.000 1.038 192 H CA -0.667 55.132 56.048 -0.415 0.000 1.255 192 H CB 1.893 31.499 29.762 -0.261 0.000 1.623 192 H HN 0.502 nan 8.280 nan 0.000 0.525 193 S N 2.631 118.183 115.700 -0.246 0.000 2.601 193 S HA 0.555 5.024 4.470 -0.001 0.000 0.271 193 S C 0.584 175.104 174.600 -0.134 0.000 1.305 193 S CA -0.590 57.483 58.200 -0.211 0.000 1.022 193 S CB 1.164 64.300 63.200 -0.105 0.000 0.940 193 S HN 0.483 nan 8.310 nan 0.000 0.525 194 R N 0.431 120.858 120.500 -0.122 0.000 2.869 194 R HA 0.557 4.896 4.340 -0.001 0.000 0.263 194 R C -2.974 173.285 176.300 -0.068 0.000 1.066 194 R CA -1.877 54.167 56.100 -0.092 0.000 0.960 194 R CB 0.257 30.493 30.300 -0.105 0.000 1.221 194 R HN 0.358 nan 8.270 nan 0.000 0.474 195 P HA 0.090 nan 4.420 nan 0.000 0.276 195 P C -0.966 176.309 177.300 -0.041 0.000 1.244 195 P CA -0.196 62.880 63.100 -0.041 0.000 0.801 195 P CB 0.573 32.253 31.700 -0.035 0.000 1.006 196 E N 0.672 120.853 120.200 -0.032 0.000 2.468 196 E HA -0.235 4.115 4.350 -0.001 0.000 0.264 196 E C -0.948 175.632 176.600 -0.033 0.000 1.069 196 E CA 0.247 56.629 56.400 -0.029 0.000 0.768 196 E CB -1.897 27.785 29.700 -0.031 0.000 1.332 196 E HN 0.628 nan 8.360 nan 0.000 0.398 197 D N -0.201 120.181 120.400 -0.030 0.000 2.740 197 D HA -0.209 4.430 4.640 -0.001 0.000 0.231 197 D C -0.479 175.794 176.300 -0.045 0.000 1.194 197 D CA 1.928 55.911 54.000 -0.028 0.000 0.673 197 D CB -0.400 40.391 40.800 -0.015 0.000 0.995 197 D HN 0.424 nan 8.370 nan 0.000 0.411 198 K N -0.883 119.476 120.400 -0.069 0.000 2.480 198 K HA 0.805 5.124 4.320 -0.001 0.000 0.258 198 K C -0.501 176.008 176.600 -0.153 0.000 0.990 198 K CA -1.140 55.085 56.287 -0.104 0.000 0.857 198 K CB 2.683 35.121 32.500 -0.103 0.000 1.384 198 K HN 0.011 nan 8.250 nan 0.000 0.446 199 V N -2.492 117.293 119.914 -0.214 0.000 3.130 199 V HA 0.636 4.755 4.120 -0.001 0.000 0.310 199 V C -0.875 175.012 176.094 -0.345 0.000 1.158 199 V CA -0.711 61.386 62.300 -0.339 0.000 1.029 199 V CB 2.021 33.544 31.823 -0.499 0.000 1.057 199 V HN 0.688 nan 8.190 nan 0.000 0.436 200 T N 3.894 118.229 114.554 -0.366 0.000 2.788 200 T HA 0.616 4.965 4.350 -0.001 0.000 0.296 200 T C -0.376 174.118 174.700 -0.343 0.000 1.009 200 T CA -0.114 61.812 62.100 -0.290 0.000 0.949 200 T CB 0.463 69.240 68.868 -0.152 0.000 0.946 200 T HN 0.598 nan 8.240 nan 0.000 0.453 201 L N 3.860 124.850 121.223 -0.388 0.000 2.275 201 L HA 0.575 4.914 4.340 -0.001 0.000 0.288 201 L C 0.551 177.339 176.870 -0.136 0.000 1.046 201 L CA -0.632 54.010 54.840 -0.329 0.000 0.805 201 L CB 1.089 42.843 42.059 -0.509 0.000 1.193 201 L HN 0.340 nan 8.230 nan 0.000 0.426 202 R N 2.649 123.180 120.500 0.052 0.000 2.534 202 R HA 0.465 4.804 4.340 -0.001 0.000 0.301 202 R C -1.503 174.964 176.300 0.277 0.000 0.961 202 R CA -0.484 55.685 56.100 0.116 0.000 0.871 202 R CB 1.848 32.060 30.300 -0.146 0.000 1.170 202 R HN 0.675 nan 8.270 nan 0.000 0.446 203 c N 6.169 124.952 118.600 0.305 0.000 2.298 203 c HA 0.583 5.152 4.570 -0.001 0.000 0.323 203 c C -1.123 172.970 174.090 0.006 0.000 1.284 203 c CA -0.655 55.749 56.329 0.126 0.000 1.577 203 c CB -0.361 42.047 42.510 -0.170 0.000 2.249 203 c HN 0.862 nan 8.230 nan 0.000 0.497 204 W N 4.219 125.458 121.300 -0.102 0.000 2.551 204 W HA 0.633 5.292 4.660 -0.001 0.000 0.330 204 W C -0.017 176.500 176.519 -0.005 0.000 1.063 204 W CA -0.408 56.903 57.345 -0.057 0.000 1.222 204 W CB 1.433 30.695 29.460 -0.330 0.000 1.349 204 W HN 0.905 nan 8.180 nan 0.000 0.536 205 A N 4.422 127.461 122.820 0.364 0.000 2.319 205 A HA 0.861 5.181 4.320 -0.001 0.000 0.310 205 A C -1.267 176.626 177.584 0.516 0.000 1.152 205 A CA -0.597 51.630 52.037 0.317 0.000 0.783 205 A CB 0.492 19.581 19.000 0.149 0.000 1.184 205 A HN 0.684 nan 8.150 nan 0.000 0.474 206 L N 1.254 122.740 121.223 0.439 0.000 2.319 206 L HA 0.738 5.078 4.340 -0.001 0.000 0.267 206 L C 1.245 178.287 176.870 0.286 0.000 1.011 206 L CA -0.641 54.414 54.840 0.357 0.000 0.818 206 L CB 1.648 43.869 42.059 0.270 0.000 1.316 206 L HN 1.092 nan 8.230 nan 0.000 0.432 207 G N 1.602 110.467 108.800 0.109 0.000 2.421 207 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.300 207 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.300 207 G C -0.359 174.609 174.900 0.113 0.000 0.974 207 G CA 0.765 45.892 45.100 0.046 0.000 1.062 207 G HN 0.518 nan 8.290 nan 0.000 0.514 208 F N -1.884 118.149 119.950 0.139 0.000 2.509 208 F HA 0.906 5.432 4.527 -0.001 0.000 0.334 208 F C -0.267 175.750 175.800 0.361 0.000 1.060 208 F CA -2.875 55.177 58.000 0.086 0.000 0.997 208 F CB 1.363 40.206 39.000 -0.262 0.000 1.271 208 F HN 0.158 nan 8.300 nan 0.000 0.488 209 Y N 0.614 121.215 120.300 0.501 0.000 2.465 209 Y HA 0.445 4.995 4.550 -0.001 0.000 0.323 209 Y C -3.062 173.167 175.900 0.548 0.000 1.191 209 Y CA -2.293 56.114 58.100 0.513 0.000 1.082 209 Y CB 2.054 40.720 38.460 0.344 0.000 1.334 209 Y HN 0.414 nan 8.280 nan 0.000 0.449 210 P HA 0.208 nan 4.420 nan 0.000 0.274 210 P C -0.140 177.131 177.300 -0.048 0.000 1.264 210 P CA 0.916 63.641 63.100 -0.624 0.000 0.795 210 P CB 0.741 32.177 31.700 -0.440 0.000 1.064 211 A N -0.286 122.283 122.820 -0.417 0.000 2.015 211 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 211 A C 0.898 178.481 177.584 -0.001 0.000 1.163 211 A CA 1.200 52.927 52.037 -0.518 0.000 0.646 211 A CB -1.309 16.916 19.000 -1.290 0.000 0.806 211 A HN 0.583 nan 8.150 nan 0.000 0.448 212 D N -0.509 119.856 120.400 -0.060 0.000 2.417 212 D HA 0.405 5.044 4.640 -0.001 0.000 0.250 212 D C -0.407 175.903 176.300 0.017 0.000 1.166 212 D CA 0.559 54.534 54.000 -0.042 0.000 0.881 212 D CB 0.221 40.961 40.800 -0.101 0.000 1.164 212 D HN 0.313 nan 8.370 nan 0.000 0.467 213 I N 1.698 122.255 120.570 -0.022 0.000 2.947 213 I HA 0.283 4.452 4.170 -0.001 0.000 0.301 213 I C -1.479 174.608 176.117 -0.050 0.000 1.453 213 I CA -0.442 60.819 61.300 -0.065 0.000 0.984 213 I CB 2.216 39.982 38.000 -0.390 0.000 1.333 213 I HN 0.242 nan 8.210 nan 0.000 0.475 214 T N 6.561 121.119 114.554 0.007 0.000 2.847 214 T HA 0.539 4.888 4.350 -0.001 0.000 0.291 214 T C -0.782 173.990 174.700 0.120 0.000 0.998 214 T CA -0.335 61.797 62.100 0.053 0.000 0.967 214 T CB 1.029 69.916 68.868 0.032 0.000 0.954 214 T HN 0.280 nan 8.240 nan 0.000 0.441 215 L N 4.205 125.456 121.223 0.046 0.000 2.305 215 L HA 0.685 5.024 4.340 -0.001 0.000 0.284 215 L C 0.406 177.302 176.870 0.042 0.000 1.013 215 L CA -0.604 54.242 54.840 0.010 0.000 0.819 215 L CB 1.640 43.674 42.059 -0.042 0.000 1.227 215 L HN 0.748 nan 8.230 nan 0.000 0.417 216 T N -1.622 112.966 114.554 0.055 0.000 2.903 216 T HA 0.539 4.888 4.350 -0.001 0.000 0.299 216 T C -1.245 173.489 174.700 0.058 0.000 1.093 216 T CA -0.711 61.462 62.100 0.121 0.000 1.002 216 T CB 1.473 70.465 68.868 0.207 0.000 1.127 216 T HN 0.378 nan 8.240 nan 0.000 0.488 217 W N 0.857 122.272 121.300 0.191 0.000 2.606 217 W HA 0.636 5.296 4.660 -0.001 0.000 0.332 217 W C 0.174 176.838 176.519 0.241 0.000 1.052 217 W CA -0.513 56.958 57.345 0.211 0.000 1.223 217 W CB 2.022 31.589 29.460 0.180 0.000 1.383 217 W HN 0.691 nan 8.180 nan 0.000 0.524 218 Q N 2.304 122.451 119.800 0.579 0.000 2.423 218 Q HA 0.708 5.047 4.340 -0.001 0.000 0.278 218 Q C -1.761 174.404 176.000 0.275 0.000 1.097 218 Q CA -1.345 54.687 55.803 0.382 0.000 0.809 218 Q CB 3.022 31.972 28.738 0.352 0.000 1.391 218 Q HN 0.405 nan 8.270 nan 0.000 0.428 219 L N 2.099 123.388 121.223 0.110 0.000 2.493 219 L HA 0.450 4.789 4.340 -0.001 0.000 0.265 219 L C -1.047 175.813 176.870 -0.017 0.000 0.954 219 L CA -0.101 54.687 54.840 -0.085 0.000 0.844 219 L CB 1.832 43.746 42.059 -0.242 0.000 1.302 219 L HN 0.691 nan 8.230 nan 0.000 0.405 220 N N 3.756 122.445 118.700 -0.018 0.000 2.693 220 N HA -0.231 4.508 4.740 -0.001 0.000 0.249 220 N C 1.011 176.532 175.510 0.019 0.000 1.119 220 N CA 1.568 54.622 53.050 0.007 0.000 0.717 220 N CB -1.355 37.136 38.487 0.006 0.000 1.071 220 N HN 1.410 nan 8.380 nan 0.000 0.555 221 G N -0.340 108.480 108.800 0.034 0.000 2.234 221 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.260 221 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.260 221 G C -0.151 174.762 174.900 0.023 0.000 0.987 221 G CA 0.790 45.905 45.100 0.025 0.000 0.625 221 G HN 0.846 nan 8.290 nan 0.000 0.532 222 E N 1.303 121.525 120.200 0.036 0.000 2.229 222 E HA 0.463 4.812 4.350 -0.001 0.000 0.283 222 E C -0.404 176.243 176.600 0.077 0.000 1.030 222 E CA -0.599 55.827 56.400 0.042 0.000 0.836 222 E CB 0.883 30.606 29.700 0.038 0.000 1.068 222 E HN 0.480 nan 8.360 nan 0.000 0.401 223 E N 4.120 124.362 120.200 0.071 0.000 2.104 223 E HA 0.067 4.416 4.350 -0.001 0.000 0.278 223 E C -0.151 176.524 176.600 0.125 0.000 1.127 223 E CA -0.163 56.305 56.400 0.113 0.000 0.897 223 E CB 0.586 30.331 29.700 0.076 0.000 1.043 223 E HN 0.509 nan 8.360 nan 0.000 0.410 224 L N 5.054 126.385 121.223 0.181 0.000 2.388 224 L HA -0.009 4.330 4.340 -0.001 0.000 0.252 224 L C 1.047 178.008 176.870 0.151 0.000 1.357 224 L CA -0.266 54.673 54.840 0.166 0.000 1.214 224 L CB -0.585 41.603 42.059 0.214 0.000 1.392 224 L HN 0.591 nan 8.230 nan 0.000 0.432 225 I N 0.539 121.173 120.570 0.106 0.000 2.353 225 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 225 I C 2.557 178.714 176.117 0.066 0.000 1.119 225 I CA 1.254 62.605 61.300 0.085 0.000 1.417 225 I CB -0.326 37.706 38.000 0.053 0.000 1.078 225 I HN 0.605 nan 8.210 nan 0.000 0.421 226 Q N 0.813 120.646 119.800 0.055 0.000 2.020 226 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 226 Q C -0.078 175.946 176.000 0.039 0.000 0.982 226 Q CA 1.722 57.549 55.803 0.039 0.000 0.838 226 Q CB -0.027 28.731 28.738 0.032 0.000 0.899 226 Q HN 0.477 nan 8.270 nan 0.000 0.423 227 D N 0.856 121.285 120.400 0.047 0.000 2.639 227 D HA 0.281 4.920 4.640 -0.001 0.000 0.233 227 D C -0.674 175.648 176.300 0.036 0.000 1.161 227 D CA 0.251 54.270 54.000 0.032 0.000 1.003 227 D CB 0.406 41.222 40.800 0.026 0.000 1.034 227 D HN 0.130 nan 8.370 nan 0.000 0.514 228 M N 1.159 120.788 119.600 0.050 0.000 2.294 228 M HA 0.182 4.661 4.480 -0.001 0.000 0.280 228 M C -1.634 174.715 176.300 0.080 0.000 1.085 228 M CA -0.563 54.785 55.300 0.080 0.000 0.969 228 M CB 2.254 34.951 32.600 0.162 0.000 1.770 228 M HN 0.049 nan 8.290 nan 0.000 0.485 229 E N 3.275 123.537 120.200 0.103 0.000 2.313 229 E HA 0.664 5.014 4.350 -0.001 0.000 0.272 229 E C -1.975 174.666 176.600 0.069 0.000 1.038 229 E CA -0.568 55.896 56.400 0.107 0.000 0.863 229 E CB 1.515 31.334 29.700 0.199 0.000 1.060 229 E HN 0.649 nan 8.360 nan 0.000 0.402 230 L N 4.069 125.211 121.223 -0.135 0.000 2.506 230 L HA 0.456 4.795 4.340 -0.001 0.000 0.257 230 L C -1.505 175.033 176.870 -0.552 0.000 0.964 230 L CA -0.807 53.833 54.840 -0.333 0.000 0.836 230 L CB 2.124 44.095 42.059 -0.146 0.000 1.384 230 L HN 0.439 nan 8.230 nan 0.000 0.410 231 V N -0.483 118.961 119.914 -0.783 0.000 2.815 231 V HA 0.649 4.769 4.120 -0.001 0.000 0.314 231 V C -0.224 175.667 176.094 -0.338 0.000 1.064 231 V CA -0.805 61.117 62.300 -0.629 0.000 0.952 231 V CB 1.651 32.944 31.823 -0.883 0.000 1.020 231 V HN 0.819 nan 8.190 nan 0.000 0.439 232 E N 1.340 121.420 120.200 -0.201 0.000 2.392 232 E HA 0.233 4.583 4.350 -0.001 0.000 0.264 232 E C -0.045 176.524 176.600 -0.050 0.000 1.024 232 E CA -0.200 56.140 56.400 -0.100 0.000 0.903 232 E CB 0.645 30.308 29.700 -0.061 0.000 0.963 232 E HN 0.818 nan 8.360 nan 0.000 0.432 233 T N 3.681 118.240 114.554 0.009 0.000 2.946 233 T HA 0.071 4.420 4.350 -0.001 0.000 0.311 233 T C 0.303 175.093 174.700 0.149 0.000 1.063 233 T CA 0.235 62.400 62.100 0.108 0.000 1.139 233 T CB 0.119 69.058 68.868 0.118 0.000 0.994 233 T HN 0.453 nan 8.240 nan 0.000 0.547 234 R N 2.360 123.000 120.500 0.233 0.000 2.771 234 R HA 0.555 4.895 4.340 -0.001 0.000 0.274 234 R C -3.337 173.117 176.300 0.256 0.000 0.987 234 R CA -2.461 53.781 56.100 0.236 0.000 0.908 234 R CB 1.339 31.715 30.300 0.127 0.000 1.213 234 R HN 0.288 nan 8.270 nan 0.000 0.468 235 P HA 0.086 nan 4.420 nan 0.000 0.275 235 P C -0.327 176.884 177.300 -0.149 0.000 1.227 235 P CA -0.218 62.734 63.100 -0.246 0.000 0.781 235 P CB 1.480 33.079 31.700 -0.168 0.000 0.906 236 A N 2.022 124.709 122.820 -0.222 0.000 2.500 236 A HA 0.510 4.830 4.320 -0.001 0.000 0.267 236 A C 1.450 178.977 177.584 -0.096 0.000 1.290 236 A CA 0.404 52.378 52.037 -0.105 0.000 0.928 236 A CB -0.913 18.040 19.000 -0.078 0.000 1.066 236 A HN 0.689 nan 8.150 nan 0.000 0.516 237 G N 0.733 109.460 108.800 -0.121 0.000 2.217 237 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.246 237 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.246 237 G C 0.282 175.125 174.900 -0.095 0.000 0.990 237 G CA 0.640 45.686 45.100 -0.090 0.000 0.627 237 G HN 0.911 nan 8.290 nan 0.000 0.522 238 D N -0.682 119.647 120.400 -0.118 0.000 2.650 238 D HA 0.455 5.095 4.640 -0.001 0.000 0.265 238 D C 1.469 177.691 176.300 -0.130 0.000 1.339 238 D CA 0.406 54.345 54.000 -0.101 0.000 0.816 238 D CB -0.272 40.483 40.800 -0.075 0.000 1.091 238 D HN 1.579 nan 8.370 nan 0.000 0.483 239 G N 0.216 108.905 108.800 -0.185 0.000 2.176 239 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.253 239 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.253 239 G C 0.452 175.185 174.900 -0.279 0.000 0.979 239 G CA 0.537 45.510 45.100 -0.212 0.000 0.641 239 G HN 0.857 nan 8.290 nan 0.000 0.530 240 T N -1.871 112.487 114.554 -0.327 0.000 2.905 240 T HA 0.846 5.195 4.350 -0.001 0.000 0.283 240 T C -0.265 174.051 174.700 -0.640 0.000 1.031 240 T CA -0.905 61.041 62.100 -0.257 0.000 1.002 240 T CB 2.333 71.141 68.868 -0.100 0.000 1.200 240 T HN 0.449 nan 8.240 nan 0.000 0.560 241 F N 0.187 119.901 119.950 -0.394 0.000 2.631 241 F HA 0.697 5.223 4.527 -0.001 0.000 0.328 241 F C 0.114 175.451 175.800 -0.771 0.000 1.067 241 F CA -0.932 56.745 58.000 -0.538 0.000 0.969 241 F CB 2.195 40.870 39.000 -0.541 0.000 1.332 241 F HN 0.913 nan 8.300 nan 0.000 0.490 242 Q N 0.597 120.340 119.800 -0.095 0.000 2.501 242 Q HA 0.747 5.087 4.340 -0.001 0.000 0.288 242 Q C -1.822 174.396 176.000 0.364 0.000 1.051 242 Q CA -1.203 54.717 55.803 0.195 0.000 0.788 242 Q CB 3.598 32.499 28.738 0.272 0.000 1.469 242 Q HN 0.648 nan 8.270 nan 0.000 0.416 243 K N 0.651 121.312 120.400 0.435 0.000 2.625 243 K HA 0.481 4.801 4.320 -0.001 0.000 0.284 243 K C -2.042 174.649 176.600 0.151 0.000 0.984 243 K CA -0.589 55.822 56.287 0.206 0.000 0.865 243 K CB 1.806 34.433 32.500 0.213 0.000 1.468 243 K HN 0.852 nan 8.250 nan 0.000 0.407 244 W N 0.787 121.986 121.300 -0.168 0.000 3.118 244 W HA 0.819 5.478 4.660 -0.001 0.000 0.328 244 W C -2.053 174.337 176.519 -0.214 0.000 1.239 244 W CA -1.027 56.084 57.345 -0.390 0.000 1.176 244 W CB 1.432 30.222 29.460 -1.116 0.000 1.433 244 W HN 0.708 nan 8.180 nan 0.000 0.562 245 A N 2.244 125.291 122.820 0.378 0.000 2.427 245 A HA 0.704 5.023 4.320 -0.001 0.000 0.298 245 A C -0.803 177.184 177.584 0.672 0.000 1.036 245 A CA -0.419 51.876 52.037 0.430 0.000 0.701 245 A CB 1.567 20.731 19.000 0.274 0.000 1.250 245 A HN 0.918 nan 8.150 nan 0.000 0.412 246 S N 0.365 116.381 115.700 0.527 0.000 2.638 246 S HA 0.876 5.345 4.470 -0.001 0.000 0.302 246 S C -0.966 173.564 174.600 -0.116 0.000 1.096 246 S CA -0.771 57.552 58.200 0.205 0.000 0.953 246 S CB 1.752 64.992 63.200 0.066 0.000 1.107 246 S HN 1.953 nan 8.310 nan 0.000 0.503 247 V N 1.456 121.086 119.914 -0.473 0.000 2.777 247 V HA 0.544 4.663 4.120 -0.001 0.000 0.306 247 V C -1.312 174.489 176.094 -0.489 0.000 1.112 247 V CA -0.625 61.358 62.300 -0.528 0.000 0.917 247 V CB 2.017 33.333 31.823 -0.846 0.000 1.018 247 V HN 0.964 nan 8.190 nan 0.000 0.426 248 V N 7.219 126.934 119.914 -0.332 0.000 2.461 248 V HA 0.585 4.704 4.120 -0.001 0.000 0.275 248 V C 0.162 176.047 176.094 -0.349 0.000 1.047 248 V CA 0.096 62.217 62.300 -0.299 0.000 0.955 248 V CB 1.316 33.027 31.823 -0.187 0.000 0.988 248 V HN 0.912 nan 8.190 nan 0.000 0.471 249 V N 3.634 123.308 119.914 -0.400 0.000 3.074 249 V HA 0.764 4.883 4.120 -0.001 0.000 0.314 249 V C -2.904 173.057 176.094 -0.220 0.000 1.117 249 V CA -3.049 58.998 62.300 -0.422 0.000 1.014 249 V CB 2.175 33.509 31.823 -0.815 0.000 1.057 249 V HN 0.633 nan 8.190 nan 0.000 0.438 250 P HA 0.232 nan 4.420 nan 0.000 0.271 250 P C -0.425 176.851 177.300 -0.041 0.000 1.220 250 P CA -0.163 62.898 63.100 -0.065 0.000 0.768 250 P CB 0.386 32.064 31.700 -0.036 0.000 0.848 251 L N 3.905 125.113 121.223 -0.025 0.000 2.601 251 L HA 0.197 4.537 4.340 -0.001 0.000 0.277 251 L C 1.390 178.288 176.870 0.047 0.000 1.219 251 L CA 1.892 56.744 54.840 0.020 0.000 0.915 251 L CB -1.223 40.847 42.059 0.019 0.000 1.160 251 L HN 0.792 nan 8.230 nan 0.000 0.494 252 G N 3.329 112.189 108.800 0.100 0.000 2.176 252 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.253 252 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.253 252 G C 0.930 175.906 174.900 0.125 0.000 0.979 252 G CA 0.454 45.624 45.100 0.117 0.000 0.641 252 G HN 0.722 nan 8.290 nan 0.000 0.530 253 K N 0.220 120.680 120.400 0.101 0.000 2.399 253 K HA 0.305 4.625 4.320 -0.001 0.000 0.204 253 K C 1.791 178.609 176.600 0.364 0.000 1.023 253 K CA 0.567 56.902 56.287 0.080 0.000 1.127 253 K CB 0.159 32.628 32.500 -0.052 0.000 0.856 253 K HN 0.282 nan 8.250 nan 0.000 0.514 254 E N 1.011 121.403 120.200 0.320 0.000 2.048 254 E HA -0.232 4.117 4.350 -0.001 0.000 0.202 254 E C 1.639 178.555 176.600 0.526 0.000 1.021 254 E CA 1.496 58.115 56.400 0.364 0.000 0.825 254 E CB 0.009 29.957 29.700 0.414 0.000 0.756 254 E HN 0.225 nan 8.360 nan 0.000 0.454 255 Q N -0.603 119.478 119.800 0.469 0.000 2.376 255 Q HA -0.180 4.160 4.340 -0.001 0.000 0.211 255 Q C 1.477 177.653 176.000 0.293 0.000 0.986 255 Q CA 1.022 57.023 55.803 0.329 0.000 0.886 255 Q CB -0.192 28.647 28.738 0.168 0.000 0.927 255 Q HN 0.504 nan 8.270 nan 0.000 0.457 256 Y N -1.372 119.077 120.300 0.249 0.000 2.583 256 Y HA -0.057 4.492 4.550 -0.001 0.000 0.293 256 Y C 0.136 175.992 175.900 -0.074 0.000 1.157 256 Y CA 0.127 58.263 58.100 0.061 0.000 1.315 256 Y CB 0.016 38.451 38.460 -0.041 0.000 1.021 256 Y HN 0.010 nan 8.280 nan 0.000 0.536 257 Y N -0.688 119.798 120.300 0.310 0.000 2.468 257 Y HA 0.542 5.092 4.550 -0.001 0.000 0.342 257 Y C 0.448 176.601 175.900 0.423 0.000 1.021 257 Y CA -1.771 56.536 58.100 0.345 0.000 1.079 257 Y CB 1.613 40.227 38.460 0.256 0.000 1.226 257 Y HN -0.202 nan 8.280 nan 0.000 0.460 258 T N -1.599 113.288 114.554 0.555 0.000 2.903 258 T HA 0.537 4.886 4.350 -0.001 0.000 0.299 258 T C -1.246 173.382 174.700 -0.120 0.000 1.093 258 T CA -0.850 61.375 62.100 0.208 0.000 1.002 258 T CB 1.375 70.237 68.868 -0.009 0.000 1.127 258 T HN 0.818 nan 8.240 nan 0.000 0.488 259 c N 3.123 121.344 118.600 -0.631 0.000 2.351 259 c HA 0.680 5.249 4.570 -0.001 0.000 0.326 259 c C -0.642 172.973 174.090 -0.791 0.000 1.272 259 c CA -0.341 55.420 56.329 -0.947 0.000 1.650 259 c CB -0.583 41.218 42.510 -1.181 0.000 2.257 259 c HN 0.998 nan 8.230 nan 0.000 0.505 260 H N 4.282 123.165 119.070 -0.311 0.000 2.505 260 H HA 0.495 5.050 4.556 -0.001 0.000 0.338 260 H C -0.863 174.244 175.328 -0.368 0.000 1.057 260 H CA -0.319 55.537 56.048 -0.319 0.000 1.202 260 H CB 1.850 31.474 29.762 -0.229 0.000 1.466 260 H HN 0.497 nan 8.280 nan 0.000 0.499 261 V N 4.939 124.630 119.914 -0.372 0.000 2.378 261 V HA 0.207 4.326 4.120 -0.001 0.000 0.288 261 V C -0.893 174.977 176.094 -0.374 0.000 1.016 261 V CA -0.766 61.366 62.300 -0.280 0.000 0.840 261 V CB 0.473 32.179 31.823 -0.195 0.000 0.994 261 V HN 0.574 nan 8.190 nan 0.000 0.431 262 Y N 3.722 124.001 120.300 -0.035 0.000 2.335 262 Y HA 0.765 5.314 4.550 -0.001 0.000 0.338 262 Y C -0.012 175.890 175.900 0.002 0.000 0.977 262 Y CA -0.564 57.527 58.100 -0.015 0.000 1.114 262 Y CB 1.633 40.076 38.460 -0.028 0.000 1.182 262 Y HN 0.805 nan 8.280 nan 0.000 0.463 263 H N 0.921 120.005 119.070 0.024 0.000 3.079 263 H HA 0.172 4.727 4.556 -0.001 0.000 0.356 263 H C 0.183 175.513 175.328 0.003 0.000 1.221 263 H CA -0.871 55.154 56.048 -0.039 0.000 1.185 263 H CB 1.690 31.383 29.762 -0.115 0.000 1.882 263 H HN 0.686 nan 8.280 nan 0.000 0.543 264 Q N 1.993 121.514 119.800 -0.465 0.000 2.508 264 Q HA 0.021 4.361 4.340 -0.001 0.000 0.214 264 Q C 0.624 176.589 176.000 -0.059 0.000 0.979 264 Q CA 1.335 56.995 55.803 -0.238 0.000 0.911 264 Q CB 0.166 28.744 28.738 -0.266 0.000 0.969 264 Q HN 0.645 nan 8.270 nan 0.000 0.504 265 G N 0.857 109.743 108.800 0.143 0.000 3.337 265 G HA2 0.323 4.282 3.960 -0.001 0.000 0.246 265 G HA3 0.323 4.282 3.960 -0.001 0.000 0.246 265 G C -0.168 174.843 174.900 0.185 0.000 1.131 265 G CA -0.407 44.847 45.100 0.257 0.000 0.773 265 G HN 0.177 nan 8.290 nan 0.000 0.544 266 L N 1.437 122.743 121.223 0.138 0.000 2.342 266 L HA 0.324 4.663 4.340 -0.001 0.000 0.276 266 L C -1.182 175.722 176.870 0.056 0.000 0.997 266 L CA -1.853 53.037 54.840 0.084 0.000 0.838 266 L CB 2.634 44.733 42.059 0.066 0.000 1.224 266 L HN -0.079 nan 8.230 nan 0.000 0.416 267 P HA -0.101 nan 4.420 nan 0.000 0.216 267 P C -0.153 177.165 177.300 0.030 0.000 1.150 267 P CA 1.180 64.301 63.100 0.034 0.000 0.837 267 P CB 0.609 32.326 31.700 0.029 0.000 0.786 268 E N -0.400 119.813 120.200 0.022 0.000 2.292 268 E HA 0.412 4.761 4.350 -0.001 0.000 0.272 268 E C -2.721 173.868 176.600 -0.018 0.000 0.881 268 E CA -2.571 53.837 56.400 0.013 0.000 0.754 268 E CB 1.659 31.365 29.700 0.009 0.000 1.201 268 E HN -0.016 nan 8.360 nan 0.000 0.425 269 P HA -0.013 nan 4.420 nan 0.000 0.268 269 P C -0.759 176.445 177.300 -0.161 0.000 1.208 269 P CA 0.132 63.112 63.100 -0.202 0.000 0.777 269 P CB 0.501 31.942 31.700 -0.432 0.000 0.875 270 L N 1.839 122.946 121.223 -0.193 0.000 2.350 270 L HA 0.378 4.717 4.340 -0.001 0.000 0.275 270 L C 0.385 177.136 176.870 -0.198 0.000 1.099 270 L CA 0.012 54.764 54.840 -0.145 0.000 0.808 270 L CB 0.787 42.774 42.059 -0.120 0.000 1.149 270 L HN 0.309 nan 8.230 nan 0.000 0.442 271 T N 3.922 118.375 114.554 -0.169 0.000 2.840 271 T HA 0.631 4.980 4.350 -0.001 0.000 0.287 271 T C -0.487 174.089 174.700 -0.206 0.000 0.991 271 T CA -0.453 61.483 62.100 -0.274 0.000 0.964 271 T CB 1.403 70.180 68.868 -0.152 0.000 0.954 271 T HN 0.131 nan 8.240 nan 0.000 0.438 272 L N 2.569 123.637 121.223 -0.259 0.000 2.333 272 L HA 0.753 5.092 4.340 -0.001 0.000 0.269 272 L C 0.184 177.023 176.870 -0.051 0.000 1.010 272 L CA -0.733 54.034 54.840 -0.121 0.000 0.818 272 L CB 1.826 43.828 42.059 -0.096 0.000 1.306 272 L HN 0.429 nan 8.230 nan 0.000 0.430 273 R N -0.295 120.245 120.500 0.067 0.000 2.740 273 R HA 0.333 4.673 4.340 -0.001 0.000 0.273 273 R C -1.506 174.942 176.300 0.246 0.000 0.998 273 R CA -0.719 55.490 56.100 0.182 0.000 0.900 273 R CB 1.765 32.133 30.300 0.113 0.000 1.223 273 R HN 0.616 nan 8.270 nan 0.000 0.466 274 W N 0.000 121.387 121.300 0.145 0.000 2.388 274 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.406 57.345 0.101 0.000 1.226 274 W CB 0.000 29.520 29.460 0.100 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535