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 3dje_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVTKSSSLLI VGAGTWGTST ALHLARRGYT NVTVLDPYPV PSAISAGNDV DATA SEQUENCE NKVISSGQYS NNKDEIEVNE ILAEEAFNGW KNDPLFKPYY HDTGLLXSAC DATA SEQUENCE SQEGLDRLGV RVRPGEDPNL VELTRPEQFR KLAPEGVLQG DFPGWKGYFA DATA SEQUENCE RSGAGWAHAR NALVAAAREA QRXGVKFVTG TPQGRVVTLI FENNDVKGAV DATA SEQUENCE TADGKIWRAE RTFLCAGASA GQFLDFKNQL RPTAWTLVHI ALKPEERALY DATA SEQUENCE KNIPVIFNIE RGFFFEPDEE RGEIKICDEH PGYTNXVQSA DGTXXSIPFE DATA SEQUENCE KTQIPKEAET RVRALLKETX PQLADRPFSF ARICWCADTA NREFLIDRHP DATA SEQUENCE QYHSLVLGCG ASGRGFKYLP SIGNLIVDAX EGKVPQKIHE LIKWNPDIAA DATA SEQUENCE NRNWRDTLGR FGGPNRVXDF HDVKEWTNVQ YRDISK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.627 177.584 0.071 0.000 1.274 2 A CA 0.000 52.075 52.037 0.064 0.000 0.836 2 A CB 0.000 19.035 19.000 0.059 0.000 0.831 3 V N 2.410 122.377 119.914 0.089 0.000 2.715 3 V HA 0.457 4.576 4.120 -0.002 0.000 0.299 3 V C 1.192 177.358 176.094 0.120 0.000 1.054 3 V CA 0.917 63.289 62.300 0.121 0.000 1.077 3 V CB 1.190 33.113 31.823 0.167 0.000 0.972 3 V HN 0.738 nan 8.190 nan 0.000 0.484 4 T N 1.717 116.339 114.554 0.113 0.000 2.937 4 T HA 0.394 4.743 4.350 -0.002 0.000 0.283 4 T C 0.823 175.575 174.700 0.087 0.000 1.012 4 T CA -0.892 61.248 62.100 0.067 0.000 0.997 4 T CB 1.303 70.194 68.868 0.037 0.000 1.136 4 T HN 0.442 nan 8.240 nan 0.000 0.551 5 K N 0.664 121.030 120.400 -0.057 0.000 2.362 5 K HA -0.013 4.306 4.320 -0.002 0.000 0.200 5 K C 2.087 178.722 176.600 0.059 0.000 1.046 5 K CA 1.274 57.456 56.287 -0.175 0.000 0.952 5 K CB -0.434 31.901 32.500 -0.276 0.000 0.753 5 K HN 0.782 nan 8.250 nan 0.000 0.466 6 S N -0.665 115.076 115.700 0.069 0.000 2.557 6 S HA 0.140 4.609 4.470 -0.002 0.000 0.223 6 S C 0.505 175.168 174.600 0.104 0.000 0.969 6 S CA -0.582 57.667 58.200 0.083 0.000 0.927 6 S CB 0.180 63.407 63.200 0.045 0.000 0.806 6 S HN -0.089 nan 8.310 nan 0.000 0.489 7 S N 3.819 119.601 115.700 0.136 0.000 2.558 7 S HA 0.219 4.688 4.470 -0.002 0.000 0.288 7 S C 0.536 175.203 174.600 0.110 0.000 1.318 7 S CA -0.167 58.104 58.200 0.117 0.000 1.056 7 S CB 0.413 63.693 63.200 0.132 0.000 0.853 7 S HN 0.743 nan 8.310 nan 0.000 0.505 8 S N 3.755 119.503 115.700 0.080 0.000 2.515 8 S HA 0.293 4.761 4.470 -0.002 0.000 0.285 8 S C -0.325 174.314 174.600 0.065 0.000 1.265 8 S CA -0.563 57.682 58.200 0.075 0.000 1.079 8 S CB -0.510 62.732 63.200 0.070 0.000 0.877 8 S HN 0.522 nan 8.310 nan 0.000 0.493 9 L N 3.204 124.464 121.223 0.061 0.000 2.365 9 L HA 0.647 4.986 4.340 -0.002 0.000 0.273 9 L C -0.704 176.195 176.870 0.049 0.000 1.000 9 L CA -1.073 53.810 54.840 0.071 0.000 0.819 9 L CB 1.737 43.841 42.059 0.075 0.000 1.284 9 L HN 0.558 nan 8.230 nan 0.000 0.418 10 L N 4.123 125.391 121.223 0.074 0.000 2.362 10 L HA 0.619 4.958 4.340 -0.002 0.000 0.275 10 L C -0.874 176.028 176.870 0.054 0.000 0.998 10 L CA -0.040 54.799 54.840 -0.002 0.000 0.820 10 L CB 1.720 43.763 42.059 -0.026 0.000 1.270 10 L HN 0.395 nan 8.230 nan 0.000 0.415 11 I N 5.513 126.042 120.570 -0.068 0.000 2.362 11 I HA 0.361 4.530 4.170 -0.002 0.000 0.289 11 I C -0.650 175.401 176.117 -0.111 0.000 0.994 11 I CA -0.924 60.349 61.300 -0.045 0.000 1.158 11 I CB 1.892 39.798 38.000 -0.156 0.000 1.315 11 I HN 0.212 nan 8.210 nan 0.000 0.451 12 V N 5.866 125.737 119.914 -0.072 0.000 2.353 12 V HA 0.682 4.801 4.120 -0.002 0.000 0.264 12 V C 0.538 176.600 176.094 -0.054 0.000 1.049 12 V CA -0.229 61.989 62.300 -0.137 0.000 0.896 12 V CB 0.298 31.970 31.823 -0.251 0.000 1.025 12 V HN 1.065 nan 8.190 nan 0.000 0.475 13 G N 4.227 113.005 108.800 -0.037 0.000 3.367 13 G HA2 0.268 4.227 3.960 -0.002 0.000 0.686 13 G HA3 0.268 4.227 3.960 -0.002 0.000 0.686 13 G C -0.158 174.780 174.900 0.063 0.000 1.146 13 G CA -0.327 44.798 45.100 0.042 0.000 0.913 13 G HN 1.344 nan 8.290 nan 0.000 0.554 14 A N 1.713 124.601 122.820 0.114 0.000 2.842 14 A HA 0.764 5.083 4.320 -0.002 0.000 0.298 14 A C 1.465 179.167 177.584 0.197 0.000 1.293 14 A CA 1.187 53.340 52.037 0.193 0.000 0.959 14 A CB -0.248 18.937 19.000 0.309 0.000 1.119 14 A HN 2.038 nan 8.150 nan 0.000 0.564 15 G N -0.688 108.211 108.800 0.166 0.000 2.582 15 G HA2 0.321 4.280 3.960 -0.002 0.000 0.232 15 G HA3 0.321 4.280 3.960 -0.002 0.000 0.232 15 G C 1.053 176.081 174.900 0.213 0.000 1.458 15 G CA 0.743 45.946 45.100 0.170 0.000 1.062 15 G HN 0.201 nan 8.290 nan 0.000 0.566 16 T N -0.327 114.369 114.554 0.237 0.000 2.622 16 T HA -0.147 4.202 4.350 -0.002 0.000 0.266 16 T C 1.966 176.891 174.700 0.375 0.000 1.047 16 T CA 1.756 64.042 62.100 0.310 0.000 1.159 16 T CB -0.212 68.865 68.868 0.348 0.000 0.863 16 T HN 0.449 nan 8.240 nan 0.000 0.422 17 W N 1.191 122.504 121.300 0.022 0.000 2.523 17 W HA 0.361 5.020 4.660 -0.002 0.000 0.278 17 W C 2.678 179.189 176.519 -0.014 0.000 1.236 17 W CA -0.226 57.106 57.345 -0.021 0.000 1.306 17 W CB -1.353 28.082 29.460 -0.041 0.000 1.101 17 W HN 0.367 nan 8.180 nan 0.000 0.577 18 G N -0.284 108.654 108.800 0.230 0.000 2.418 18 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.217 18 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.217 18 G C 1.516 176.457 174.900 0.069 0.000 1.158 18 G CA 1.819 46.979 45.100 0.101 0.000 0.771 18 G HN 0.187 nan 8.290 nan 0.000 0.545 19 T N 0.545 115.190 114.554 0.151 0.000 2.777 19 T HA -0.116 4.233 4.350 -0.002 0.000 0.266 19 T C 2.657 177.425 174.700 0.112 0.000 1.040 19 T CA 1.543 63.753 62.100 0.183 0.000 1.141 19 T CB -0.319 68.683 68.868 0.223 0.000 0.868 19 T HN 0.299 nan 8.240 nan 0.000 0.444 20 S N 0.449 116.204 115.700 0.091 0.000 2.370 20 S HA -0.167 4.302 4.470 -0.002 0.000 0.226 20 S C 2.226 176.861 174.600 0.059 0.000 1.033 20 S CA 1.940 60.177 58.200 0.061 0.000 1.011 20 S CB -0.739 62.444 63.200 -0.028 0.000 0.852 20 S HN 0.565 nan 8.310 nan 0.000 0.457 21 T N 2.015 116.546 114.554 -0.039 0.000 2.708 21 T HA -0.020 4.329 4.350 -0.002 0.000 0.266 21 T C 2.064 176.645 174.700 -0.198 0.000 1.037 21 T CA 1.337 63.334 62.100 -0.171 0.000 1.146 21 T CB -0.735 67.934 68.868 -0.332 0.000 0.865 21 T HN 0.519 nan 8.240 nan 0.000 0.435 22 A N 1.382 124.107 122.820 -0.157 0.000 1.883 22 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 22 A C 2.262 179.808 177.584 -0.064 0.000 1.186 22 A CA 1.508 53.459 52.037 -0.144 0.000 0.624 22 A CB -0.897 18.035 19.000 -0.115 0.000 0.822 22 A HN 0.409 nan 8.150 nan 0.000 0.444 23 L N -0.793 120.408 121.223 -0.037 0.000 2.017 23 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 23 L C 2.371 179.138 176.870 -0.170 0.000 1.073 23 L CA 2.308 57.088 54.840 -0.101 0.000 0.745 23 L CB -0.780 41.192 42.059 -0.146 0.000 0.894 23 L HN 0.527 nan 8.230 nan 0.000 0.432 24 H N -0.805 118.245 119.070 -0.033 0.000 2.428 24 H HA -0.031 4.524 4.556 -0.002 0.000 0.296 24 H C 2.356 177.681 175.328 -0.005 0.000 1.062 24 H CA 1.685 57.715 56.048 -0.030 0.000 1.350 24 H CB -0.043 29.680 29.762 -0.065 0.000 1.403 24 H HN 0.361 nan 8.280 nan 0.000 0.533 25 L N 0.209 121.454 121.223 0.037 0.000 2.017 25 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 25 L C 2.906 179.885 176.870 0.181 0.000 1.073 25 L CA 1.075 55.953 54.840 0.062 0.000 0.745 25 L CB -0.460 41.507 42.059 -0.153 0.000 0.894 25 L HN 0.204 nan 8.230 nan 0.000 0.432 26 A N 0.023 122.887 122.820 0.073 0.000 1.902 26 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 26 A C 2.351 179.969 177.584 0.057 0.000 1.181 26 A CA 1.559 53.636 52.037 0.066 0.000 0.623 26 A CB -0.508 18.508 19.000 0.027 0.000 0.818 26 A HN 0.330 nan 8.150 nan 0.000 0.443 27 R N -0.836 119.686 120.500 0.036 0.000 2.152 27 R HA -0.043 4.296 4.340 -0.002 0.000 0.232 27 R C 1.781 178.117 176.300 0.061 0.000 1.117 27 R CA 1.341 57.461 56.100 0.032 0.000 0.981 27 R CB -0.184 30.126 30.300 0.016 0.000 0.870 27 R HN 0.438 nan 8.270 nan 0.000 0.451 28 R N -0.653 119.915 120.500 0.112 0.000 2.334 28 R HA 0.100 4.439 4.340 -0.002 0.000 0.220 28 R C 0.771 177.066 176.300 -0.009 0.000 0.917 28 R CA 0.506 56.667 56.100 0.101 0.000 1.073 28 R CB 0.835 31.254 30.300 0.198 0.000 1.056 28 R HN 0.399 nan 8.270 nan 0.000 0.506 29 G N -0.362 108.435 108.800 -0.004 0.000 2.179 29 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.220 29 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.220 29 G C -0.234 174.590 174.900 -0.127 0.000 0.990 29 G CA -0.588 44.454 45.100 -0.097 0.000 0.646 29 G HN 0.249 nan 8.290 nan 0.000 0.517 30 Y N 1.440 121.746 120.300 0.010 0.000 2.425 30 Y HA 0.391 4.940 4.550 -0.002 0.000 0.331 30 Y C 1.926 177.829 175.900 0.006 0.000 1.157 30 Y CA 1.229 59.336 58.100 0.012 0.000 1.372 30 Y CB 1.217 39.686 38.460 0.014 0.000 1.253 30 Y HN 0.217 nan 8.280 nan 0.000 0.536 31 T N -2.560 112.084 114.554 0.149 0.000 3.091 31 T HA 0.154 4.503 4.350 -0.002 0.000 0.277 31 T C 0.216 174.964 174.700 0.081 0.000 0.996 31 T CA -0.275 61.876 62.100 0.085 0.000 0.897 31 T CB -0.105 68.791 68.868 0.047 0.000 1.109 31 T HN 0.450 nan 8.240 nan 0.000 0.534 32 N N 1.340 120.101 118.700 0.103 0.000 2.679 32 N HA 0.325 5.064 4.740 -0.002 0.000 0.302 32 N C -1.436 174.109 175.510 0.058 0.000 1.941 32 N CA -0.213 52.884 53.050 0.079 0.000 0.875 32 N CB 0.869 39.408 38.487 0.085 0.000 1.278 32 N HN 0.169 nan 8.380 nan 0.000 0.490 33 V N 0.628 120.553 119.914 0.018 0.000 2.435 33 V HA 0.571 4.690 4.120 -0.002 0.000 0.290 33 V C 0.229 176.256 176.094 -0.111 0.000 1.030 33 V CA -0.387 61.882 62.300 -0.051 0.000 0.881 33 V CB 1.665 33.431 31.823 -0.094 0.000 0.983 33 V HN 0.257 nan 8.190 nan 0.000 0.445 34 T N 3.995 118.459 114.554 -0.149 0.000 2.841 34 T HA 0.637 4.986 4.350 -0.002 0.000 0.283 34 T C -0.563 173.914 174.700 -0.371 0.000 1.000 34 T CA -0.422 61.528 62.100 -0.250 0.000 0.977 34 T CB 1.793 70.536 68.868 -0.208 0.000 0.979 34 T HN 0.360 nan 8.240 nan 0.000 0.446 35 V N 4.385 123.991 119.914 -0.514 0.000 2.495 35 V HA 0.547 4.666 4.120 -0.002 0.000 0.298 35 V C -0.500 175.357 176.094 -0.394 0.000 1.031 35 V CA -0.878 61.122 62.300 -0.501 0.000 0.871 35 V CB 1.567 32.920 31.823 -0.783 0.000 0.988 35 V HN 0.710 nan 8.190 nan 0.000 0.432 36 L N 4.278 125.310 121.223 -0.318 0.000 2.322 36 L HA 0.731 5.070 4.340 -0.002 0.000 0.281 36 L C -0.715 176.091 176.870 -0.107 0.000 1.014 36 L CA -0.208 54.469 54.840 -0.272 0.000 0.815 36 L CB 1.812 43.643 42.059 -0.380 0.000 1.247 36 L HN 0.618 nan 8.230 nan 0.000 0.421 37 D N 3.877 124.263 120.400 -0.024 0.000 2.927 37 D HA 0.241 4.880 4.640 -0.002 0.000 0.219 37 D C -2.329 174.022 176.300 0.086 0.000 1.248 37 D CA -1.282 52.760 54.000 0.071 0.000 0.861 37 D CB 3.660 44.542 40.800 0.137 0.000 1.677 37 D HN 0.135 nan 8.370 nan 0.000 0.511 38 P HA 0.010 nan 4.420 nan 0.000 0.237 38 P C -0.318 176.897 177.300 -0.141 0.000 1.178 38 P CA 0.575 63.676 63.100 0.001 0.000 0.766 38 P CB 0.196 31.906 31.700 0.016 0.000 0.876 39 Y N -0.058 120.279 120.300 0.062 0.000 2.524 39 Y HA 0.467 5.016 4.550 -0.002 0.000 0.344 39 Y C -2.071 173.866 175.900 0.061 0.000 1.012 39 Y CA -3.161 54.977 58.100 0.063 0.000 1.068 39 Y CB 0.898 39.400 38.460 0.069 0.000 1.249 39 Y HN -0.261 nan 8.280 nan 0.000 0.468 40 P HA 0.015 nan 4.420 nan 0.000 0.269 40 P C -0.718 176.655 177.300 0.122 0.000 1.209 40 P CA -0.187 62.989 63.100 0.126 0.000 0.776 40 P CB 0.544 32.299 31.700 0.093 0.000 0.876 41 V N 5.031 124.984 119.914 0.064 0.000 2.529 41 V HA 0.119 4.238 4.120 -0.002 0.000 0.292 41 V C -1.562 174.538 176.094 0.010 0.000 1.028 41 V CA -0.749 61.566 62.300 0.025 0.000 1.074 41 V CB -0.129 31.641 31.823 -0.089 0.000 0.958 41 V HN 0.623 nan 8.190 nan 0.000 0.481 42 P HA 0.220 nan 4.420 nan 0.000 0.292 42 P C -0.362 176.975 177.300 0.060 0.000 1.287 42 P CA -0.291 62.837 63.100 0.047 0.000 0.800 42 P CB 1.329 33.053 31.700 0.039 0.000 0.945 43 S N 2.338 118.082 115.700 0.073 0.000 2.549 43 S HA 0.215 4.684 4.470 -0.002 0.000 0.286 43 S C 1.631 176.172 174.600 -0.098 0.000 1.314 43 S CA 0.071 58.294 58.200 0.038 0.000 1.062 43 S CB -0.007 63.219 63.200 0.042 0.000 0.865 43 S HN 0.497 nan 8.310 nan 0.000 0.498 44 A N 4.650 127.328 122.820 -0.237 0.000 2.067 44 A HA 0.016 4.335 4.320 -0.002 0.000 0.219 44 A C 1.705 179.109 177.584 -0.299 0.000 1.158 44 A CA 1.432 53.330 52.037 -0.231 0.000 0.661 44 A CB -0.732 18.189 19.000 -0.131 0.000 0.801 44 A HN 1.081 nan 8.150 nan 0.000 0.452 45 I N -3.846 116.419 120.570 -0.509 0.000 3.956 45 I HA 0.255 4.424 4.170 -0.002 0.000 0.333 45 I C 0.730 176.804 176.117 -0.071 0.000 1.302 45 I CA -0.083 61.062 61.300 -0.257 0.000 1.122 45 I CB 0.178 37.996 38.000 -0.303 0.000 1.013 45 I HN 0.076 nan 8.210 nan 0.000 0.405 46 S N 1.755 117.425 115.700 -0.050 0.000 2.510 46 S HA 0.453 4.922 4.470 -0.002 0.000 0.279 46 S C 1.543 176.189 174.600 0.076 0.000 1.284 46 S CA 0.227 58.454 58.200 0.045 0.000 1.059 46 S CB 1.272 64.518 63.200 0.077 0.000 0.901 46 S HN 0.495 nan 8.310 nan 0.000 0.491 47 A N 4.492 127.379 122.820 0.112 0.000 2.076 47 A HA 0.073 4.392 4.320 -0.002 0.000 0.220 47 A C 1.949 179.599 177.584 0.110 0.000 1.160 47 A CA 1.551 53.664 52.037 0.126 0.000 0.653 47 A CB -0.979 18.107 19.000 0.143 0.000 0.801 47 A HN 1.037 nan 8.150 nan 0.000 0.455 48 G N -0.884 108.011 108.800 0.158 0.000 2.880 48 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.209 48 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.209 48 G C 0.646 175.550 174.900 0.006 0.000 1.157 48 G CA 0.175 45.378 45.100 0.171 0.000 0.779 48 G HN 0.440 nan 8.290 nan 0.000 0.539 49 N N 1.472 120.190 118.700 0.029 0.000 2.807 49 N HA 0.185 4.924 4.740 -0.002 0.000 0.259 49 N C -1.598 173.890 175.510 -0.037 0.000 1.149 49 N CA -0.157 52.896 53.050 0.004 0.000 1.042 49 N CB 0.211 38.708 38.487 0.016 0.000 1.367 49 N HN 0.059 nan 8.380 nan 0.000 0.516 50 D N 0.775 121.108 120.400 -0.112 0.000 2.736 50 D HA 0.075 4.714 4.640 -0.002 0.000 0.223 50 D C 1.130 177.265 176.300 -0.275 0.000 1.231 50 D CA -0.548 53.364 54.000 -0.146 0.000 0.818 50 D CB 1.924 42.615 40.800 -0.182 0.000 1.587 50 D HN 0.053 nan 8.370 nan 0.000 0.463 51 V N 0.398 120.120 119.914 -0.320 0.000 2.970 51 V HA 0.245 4.364 4.120 -0.002 0.000 0.260 51 V C 0.207 175.830 176.094 -0.785 0.000 1.100 51 V CA 0.814 62.735 62.300 -0.633 0.000 1.122 51 V CB -0.781 30.763 31.823 -0.465 0.000 0.721 51 V HN 0.383 nan 8.190 nan 0.000 0.483 52 N N -0.088 118.203 118.700 -0.682 0.000 2.264 52 N HA 0.647 5.385 4.740 -0.002 0.000 0.288 52 N C -1.391 173.745 175.510 -0.623 0.000 1.094 52 N CA -0.718 51.824 53.050 -0.848 0.000 0.817 52 N CB 1.995 39.315 38.487 -1.946 0.000 1.604 52 N HN 0.058 nan 8.380 nan 0.000 0.473 53 K N 0.689 120.903 120.400 -0.310 0.000 2.508 53 K HA 0.460 4.779 4.320 -0.002 0.000 0.260 53 K C -1.134 175.636 176.600 0.283 0.000 0.949 53 K CA -0.720 55.548 56.287 -0.030 0.000 0.834 53 K CB 2.485 34.914 32.500 -0.118 0.000 1.365 53 K HN 0.237 nan 8.250 nan 0.000 0.437 54 V N 3.060 123.207 119.914 0.388 0.000 2.614 54 V HA 0.205 4.324 4.120 -0.002 0.000 0.291 54 V C 0.322 176.515 176.094 0.164 0.000 1.049 54 V CA -0.364 62.139 62.300 0.339 0.000 1.038 54 V CB 0.435 32.367 31.823 0.181 0.000 0.980 54 V HN 0.453 nan 8.190 nan 0.000 0.481 55 I N 5.177 125.813 120.570 0.110 0.000 2.382 55 I HA 0.573 4.742 4.170 -0.002 0.000 0.285 55 I C 0.095 176.253 176.117 0.069 0.000 1.007 55 I CA 0.212 61.438 61.300 -0.123 0.000 1.142 55 I CB 1.026 38.735 38.000 -0.486 0.000 1.289 55 I HN 0.844 nan 8.210 nan 0.000 0.453 56 S N 3.275 119.055 115.700 0.133 0.000 2.588 56 S HA 0.415 4.884 4.470 -0.002 0.000 0.269 56 S C 0.171 174.987 174.600 0.360 0.000 1.157 56 S CA -0.315 58.081 58.200 0.326 0.000 0.824 56 S CB 1.782 65.048 63.200 0.110 0.000 1.126 56 S HN 0.502 nan 8.310 nan 0.000 0.464 57 S N 0.259 116.099 115.700 0.234 0.000 2.614 57 S HA 0.405 4.874 4.470 -0.002 0.000 0.230 57 S C 1.003 175.630 174.600 0.044 0.000 0.952 57 S CA -0.176 58.107 58.200 0.138 0.000 0.949 57 S CB -0.912 62.256 63.200 -0.053 0.000 0.786 57 S HN 1.381 nan 8.310 nan 0.000 0.478 58 G N 1.435 110.235 108.800 0.001 0.000 2.474 58 G HA2 0.292 4.251 3.960 -0.002 0.000 0.233 58 G HA3 0.292 4.251 3.960 -0.002 0.000 0.233 58 G C -0.132 174.678 174.900 -0.150 0.000 1.278 58 G CA -0.191 44.827 45.100 -0.138 0.000 0.861 58 G HN 0.336 nan 8.290 nan 0.000 0.567 59 Q N 0.094 119.743 119.800 -0.252 0.000 2.193 59 Q HA 0.351 4.690 4.340 -0.002 0.000 0.246 59 Q C -0.521 175.212 176.000 -0.446 0.000 0.959 59 Q CA -0.534 55.162 55.803 -0.179 0.000 0.904 59 Q CB 1.728 30.409 28.738 -0.096 0.000 1.238 59 Q HN 0.715 nan 8.270 nan 0.000 0.469 60 Y N -1.172 119.119 120.300 -0.015 0.000 2.527 60 Y HA 0.221 4.770 4.550 -0.001 0.000 0.247 60 Y C 0.654 176.544 175.900 -0.016 0.000 1.138 60 Y CA -0.134 57.958 58.100 -0.013 0.000 1.228 60 Y CB 1.509 39.960 38.460 -0.015 0.000 1.252 60 Y HN 0.401 nan 8.280 nan 0.000 0.531 61 S N 0.396 116.135 115.700 0.065 0.000 2.595 61 S HA 0.299 4.768 4.470 -0.002 0.000 0.281 61 S C 0.010 174.610 174.600 0.000 0.000 1.117 61 S CA -0.652 57.567 58.200 0.032 0.000 0.873 61 S CB 0.734 63.948 63.200 0.024 0.000 1.108 61 S HN 0.364 nan 8.310 nan 0.000 0.477 62 N N 2.111 120.810 118.700 -0.002 0.000 2.236 62 N HA 0.152 4.891 4.740 -0.002 0.000 0.196 62 N C -0.587 174.916 175.510 -0.011 0.000 1.114 62 N CA -0.214 52.829 53.050 -0.011 0.000 0.859 62 N CB -0.625 37.857 38.487 -0.009 0.000 0.982 62 N HN 0.369 nan 8.380 nan 0.000 0.493 63 N N 1.197 119.892 118.700 -0.008 0.000 2.470 63 N HA 0.067 4.806 4.740 -0.002 0.000 0.268 63 N C 0.985 176.488 175.510 -0.013 0.000 1.136 63 N CA -0.215 52.829 53.050 -0.011 0.000 0.961 63 N CB 1.604 40.084 38.487 -0.011 0.000 1.067 63 N HN 0.171 nan 8.380 nan 0.000 0.468 64 K N 2.393 122.786 120.400 -0.013 0.000 2.044 64 K HA -0.243 4.076 4.320 -0.002 0.000 0.210 64 K C 1.024 177.617 176.600 -0.012 0.000 1.049 64 K CA 1.840 58.119 56.287 -0.013 0.000 0.927 64 K CB 0.033 32.526 32.500 -0.012 0.000 0.713 64 K HN 0.747 nan 8.250 nan 0.000 0.443 65 D N 0.115 120.508 120.400 -0.012 0.000 2.144 65 D HA -0.212 4.427 4.640 -0.002 0.000 0.199 65 D C 1.371 177.661 176.300 -0.016 0.000 0.984 65 D CA 1.351 55.344 54.000 -0.012 0.000 0.834 65 D CB -0.355 40.438 40.800 -0.012 0.000 0.955 65 D HN 0.462 nan 8.370 nan 0.000 0.465 66 E N 0.363 120.552 120.200 -0.019 0.000 2.107 66 E HA -0.039 4.310 4.350 -0.002 0.000 0.191 66 E C 2.551 179.141 176.600 -0.018 0.000 0.982 66 E CA 0.383 56.767 56.400 -0.027 0.000 0.809 66 E CB 0.012 29.696 29.700 -0.027 0.000 0.756 66 E HN 0.371 nan 8.360 nan 0.000 0.459 67 I N 1.505 122.069 120.570 -0.010 0.000 2.179 67 I HA -0.282 3.887 4.170 -0.002 0.000 0.242 67 I C 2.278 178.395 176.117 0.001 0.000 1.088 67 I CA 1.311 62.608 61.300 -0.004 0.000 1.357 67 I CB -0.269 37.723 38.000 -0.012 0.000 1.051 67 I HN 0.097 nan 8.210 nan 0.000 0.409 68 E N 0.302 120.499 120.200 -0.004 0.000 2.058 68 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 68 E C 2.338 178.942 176.600 0.007 0.000 0.997 68 E CA 1.512 57.912 56.400 0.000 0.000 0.801 68 E CB -0.153 29.546 29.700 -0.003 0.000 0.746 68 E HN 0.299 nan 8.360 nan 0.000 0.450 69 V N 2.172 122.086 119.914 0.000 0.000 2.295 69 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 69 V C 1.975 178.077 176.094 0.014 0.000 1.049 69 V CA 1.581 63.882 62.300 0.001 0.000 1.024 69 V CB -0.500 31.312 31.823 -0.019 0.000 0.648 69 V HN 0.296 nan 8.190 nan 0.000 0.447 70 N N -0.135 118.570 118.700 0.009 0.000 2.223 70 N HA -0.174 4.565 4.740 -0.002 0.000 0.185 70 N C 1.829 177.408 175.510 0.115 0.000 1.016 70 N CA 1.327 54.408 53.050 0.051 0.000 0.863 70 N CB -0.070 38.444 38.487 0.045 0.000 0.983 70 N HN 0.623 nan 8.380 nan 0.000 0.429 71 E N 0.826 121.069 120.200 0.072 0.000 2.077 71 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 71 E C 2.067 178.715 176.600 0.080 0.000 0.989 71 E CA 0.623 57.064 56.400 0.068 0.000 0.800 71 E CB -0.004 29.711 29.700 0.026 0.000 0.746 71 E HN 0.348 nan 8.360 nan 0.000 0.452 72 I N 0.992 121.601 120.570 0.065 0.000 2.179 72 I HA -0.299 3.870 4.170 -0.002 0.000 0.242 72 I C 2.322 178.497 176.117 0.097 0.000 1.088 72 I CA 1.114 62.450 61.300 0.060 0.000 1.357 72 I CB -0.209 37.814 38.000 0.038 0.000 1.051 72 I HN 0.129 nan 8.210 nan 0.000 0.409 73 L N 0.254 121.559 121.223 0.137 0.000 2.109 73 L HA -0.128 4.211 4.340 -0.002 0.000 0.207 73 L C 2.823 179.913 176.870 0.367 0.000 1.086 73 L CA 1.094 56.062 54.840 0.215 0.000 0.760 73 L CB -0.727 41.451 42.059 0.199 0.000 0.910 73 L HN 0.225 nan 8.230 nan 0.000 0.437 74 A N -0.456 122.587 122.820 0.371 0.000 1.898 74 A HA -0.203 4.116 4.320 -0.002 0.000 0.216 74 A C 2.310 180.057 177.584 0.271 0.000 1.181 74 A CA 1.353 53.587 52.037 0.330 0.000 0.620 74 A CB -0.408 18.772 19.000 0.300 0.000 0.819 74 A HN 0.338 nan 8.150 nan 0.000 0.442 75 E N 0.296 120.605 120.200 0.181 0.000 2.077 75 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 75 E C 1.852 178.527 176.600 0.124 0.000 0.989 75 E CA 1.574 58.053 56.400 0.131 0.000 0.800 75 E CB -0.182 29.553 29.700 0.060 0.000 0.746 75 E HN 0.762 nan 8.360 nan 0.000 0.452 76 E N -0.006 120.249 120.200 0.092 0.000 2.110 76 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 76 E C 2.000 178.594 176.600 -0.010 0.000 0.988 76 E CA 1.030 57.449 56.400 0.033 0.000 0.804 76 E CB -0.106 29.598 29.700 0.007 0.000 0.745 76 E HN 0.279 nan 8.360 nan 0.000 0.458 77 A N 0.567 123.395 122.820 0.014 0.000 1.873 77 A HA -0.143 4.176 4.320 -0.002 0.000 0.215 77 A C 1.908 179.428 177.584 -0.108 0.000 1.186 77 A CA 0.985 52.940 52.037 -0.138 0.000 0.616 77 A CB -0.731 18.147 19.000 -0.204 0.000 0.823 77 A HN 0.195 nan 8.150 nan 0.000 0.442 78 F N 0.375 120.317 119.950 -0.013 0.000 2.171 78 F HA -0.179 4.346 4.527 -0.002 0.000 0.300 78 F C 2.255 178.042 175.800 -0.021 0.000 1.090 78 F CA 1.669 59.675 58.000 0.011 0.000 1.293 78 F CB -0.274 38.706 39.000 -0.033 0.000 1.013 78 F HN 0.353 nan 8.300 nan 0.000 0.486 79 N N 0.225 119.013 118.700 0.147 0.000 2.205 79 N HA -0.127 4.612 4.740 -0.002 0.000 0.186 79 N C 2.004 177.518 175.510 0.007 0.000 1.015 79 N CA 1.475 54.566 53.050 0.068 0.000 0.862 79 N CB -0.566 37.945 38.487 0.039 0.000 0.986 79 N HN 0.232 nan 8.380 nan 0.000 0.429 80 G N -0.904 107.830 108.800 -0.109 0.000 2.414 80 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.215 80 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.215 80 G C 1.162 175.956 174.900 -0.178 0.000 1.188 80 G CA 0.523 45.488 45.100 -0.225 0.000 0.783 80 G HN 0.445 nan 8.290 nan 0.000 0.537 81 W N 0.800 122.008 121.300 -0.153 0.000 2.374 81 W HA 0.126 4.785 4.660 -0.001 0.000 0.288 81 W C 2.697 179.187 176.519 -0.049 0.000 1.218 81 W CA 0.884 58.135 57.345 -0.156 0.000 1.245 81 W CB 0.186 29.321 29.460 -0.543 0.000 1.126 81 W HN 0.151 nan 8.180 nan 0.000 0.545 82 K N -0.753 119.751 120.400 0.174 0.000 2.211 82 K HA 0.016 4.335 4.320 -0.002 0.000 0.201 82 K C 1.268 177.943 176.600 0.124 0.000 1.052 82 K CA 0.880 57.269 56.287 0.169 0.000 0.973 82 K CB 0.007 32.603 32.500 0.160 0.000 0.766 82 K HN 0.027 nan 8.250 nan 0.000 0.466 83 N N -0.024 118.732 118.700 0.094 0.000 2.239 83 N HA -0.043 4.696 4.740 -0.002 0.000 0.208 83 N C -0.638 174.907 175.510 0.059 0.000 1.200 83 N CA 0.163 53.252 53.050 0.066 0.000 0.895 83 N CB 0.702 39.219 38.487 0.051 0.000 1.085 83 N HN 0.043 nan 8.380 nan 0.000 0.500 84 D N 2.201 122.649 120.400 0.079 0.000 2.316 84 D HA 0.199 4.838 4.640 -0.002 0.000 0.245 84 D C -1.707 174.630 176.300 0.061 0.000 1.171 84 D CA -1.972 52.081 54.000 0.087 0.000 0.856 84 D CB 1.999 42.907 40.800 0.180 0.000 1.090 84 D HN -0.059 nan 8.370 nan 0.000 0.476 85 P HA -0.135 nan 4.420 nan 0.000 0.219 85 P C 1.449 178.697 177.300 -0.087 0.000 1.146 85 P CA 0.383 63.463 63.100 -0.032 0.000 0.808 85 P CB 0.285 31.962 31.700 -0.039 0.000 0.779 86 L N -2.427 118.704 121.223 -0.152 0.000 2.156 86 L HA -0.002 4.337 4.340 -0.002 0.000 0.208 86 L C 1.697 178.338 176.870 -0.382 0.000 1.095 86 L CA 1.879 56.517 54.840 -0.336 0.000 0.770 86 L CB -0.719 40.993 42.059 -0.577 0.000 0.914 86 L HN -0.151 nan 8.230 nan 0.000 0.439 87 F N -1.337 118.640 119.950 0.046 0.000 2.653 87 F HA 0.163 4.688 4.527 -0.002 0.000 0.288 87 F C 2.115 178.057 175.800 0.237 0.000 1.121 87 F CA 0.040 58.132 58.000 0.152 0.000 1.384 87 F CB -0.320 38.531 39.000 -0.248 0.000 1.115 87 F HN -0.154 nan 8.300 nan 0.000 0.599 88 K N 0.569 121.106 120.400 0.229 0.000 2.089 88 K HA -0.188 4.131 4.320 -0.002 0.000 0.210 88 K C -0.750 175.835 176.600 -0.025 0.000 1.048 88 K CA 1.852 58.233 56.287 0.156 0.000 0.926 88 K CB -1.454 31.083 32.500 0.063 0.000 0.714 88 K HN 0.202 nan 8.250 nan 0.000 0.448 89 P HA -0.146 nan 4.420 nan 0.000 0.223 89 P C 0.356 177.302 177.300 -0.589 0.000 1.144 89 P CA 1.221 63.980 63.100 -0.569 0.000 0.783 89 P CB 0.051 31.193 31.700 -0.930 0.000 0.771 90 Y N -4.104 116.300 120.300 0.174 0.000 2.449 90 Y HA 0.207 4.756 4.550 -0.002 0.000 0.254 90 Y C 0.789 176.748 175.900 0.099 0.000 1.140 90 Y CA -0.832 57.408 58.100 0.233 0.000 1.272 90 Y CB -0.661 38.083 38.460 0.474 0.000 1.114 90 Y HN -0.099 nan 8.280 nan 0.000 0.525 91 Y N 2.068 122.329 120.300 -0.066 0.000 2.326 91 Y HA 0.404 4.953 4.550 -0.002 0.000 0.337 91 Y C -0.503 175.079 175.900 -0.529 0.000 1.023 91 Y CA -1.421 56.518 58.100 -0.269 0.000 1.143 91 Y CB 0.303 38.708 38.460 -0.092 0.000 1.183 91 Y HN 0.077 nan 8.280 nan 0.000 0.485 92 H N 5.345 123.637 119.070 -1.297 0.000 2.762 92 H HA 0.111 4.666 4.556 -0.002 0.000 0.310 92 H C -1.009 173.635 175.328 -1.141 0.000 1.004 92 H CA -0.675 54.673 56.048 -1.166 0.000 1.267 92 H CB 1.307 30.203 29.762 -1.444 0.000 1.437 92 H HN 0.675 nan 8.280 nan 0.000 0.498 93 D N 2.938 122.855 120.400 -0.806 0.000 2.608 93 D HA -0.009 4.630 4.640 -0.002 0.000 0.224 93 D C 1.277 177.507 176.300 -0.117 0.000 1.123 93 D CA -0.068 53.676 54.000 -0.428 0.000 1.030 93 D CB 0.361 41.049 40.800 -0.187 0.000 1.093 93 D HN 0.569 nan 8.370 nan 0.000 0.497 94 T N -0.667 113.879 114.554 -0.014 0.000 3.081 94 T HA 0.365 4.713 4.350 -0.002 0.000 0.255 94 T C 1.171 175.968 174.700 0.163 0.000 1.113 94 T CA 0.050 62.237 62.100 0.145 0.000 1.082 94 T CB -0.046 69.018 68.868 0.328 0.000 0.939 94 T HN 0.421 nan 8.240 nan 0.000 0.506 95 G N 0.913 109.768 108.800 0.091 0.000 2.795 95 G HA2 0.151 4.110 3.960 -0.002 0.000 0.664 95 G HA3 0.151 4.110 3.960 -0.002 0.000 0.664 95 G C -1.215 173.760 174.900 0.126 0.000 1.381 95 G CA -0.426 44.673 45.100 -0.001 0.000 0.853 95 G HN 1.126 nan 8.290 nan 0.000 0.545 96 L N -0.419 120.826 121.223 0.037 0.000 2.543 96 L HA 0.844 5.183 4.340 -0.002 0.000 0.265 96 L C -0.503 176.515 176.870 0.247 0.000 0.945 96 L CA -0.757 54.175 54.840 0.153 0.000 0.869 96 L CB 1.651 43.752 42.059 0.071 0.000 1.294 96 L HN 1.445 nan 8.230 nan 0.000 0.405 100 A N -0.724 122.004 122.820 -0.154 0.000 2.529 100 A HA 0.874 5.193 4.320 -0.002 0.000 0.296 100 A C 0.060 177.503 177.584 -0.235 0.000 1.205 100 A CA -0.174 51.724 52.037 -0.232 0.000 0.671 100 A CB 0.623 19.521 19.000 -0.170 0.000 1.301 100 A HN 1.449 nan 8.150 nan 0.000 0.450 101 C N -0.759 118.407 119.300 -0.222 0.000 2.638 101 C HA 0.394 4.853 4.460 -0.002 0.000 0.470 101 C C 1.484 176.412 174.990 -0.104 0.000 1.382 101 C CA 0.794 59.725 59.018 -0.145 0.000 2.604 101 C CB -0.416 27.234 27.740 -0.150 0.000 2.937 101 C HN 1.047 nan 8.230 nan 0.000 0.556 102 S N 1.012 116.627 115.700 -0.143 0.000 2.645 102 S HA 0.259 4.728 4.470 -0.002 0.000 0.266 102 S C 0.600 175.122 174.600 -0.130 0.000 1.258 102 S CA 0.189 58.316 58.200 -0.122 0.000 0.990 102 S CB 0.901 64.019 63.200 -0.137 0.000 0.967 102 S HN 0.341 nan 8.310 nan 0.000 0.556 103 Q N 0.596 120.343 119.800 -0.089 0.000 2.084 103 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 103 Q C 1.996 177.932 176.000 -0.107 0.000 0.978 103 Q CA 2.294 58.053 55.803 -0.073 0.000 0.844 103 Q CB -0.562 28.154 28.738 -0.037 0.000 0.898 103 Q HN 0.933 nan 8.270 nan 0.000 0.426 104 E N -1.495 118.623 120.200 -0.138 0.000 2.077 104 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 104 E C 1.752 178.081 176.600 -0.451 0.000 0.989 104 E CA 1.038 57.329 56.400 -0.181 0.000 0.800 104 E CB -0.451 29.198 29.700 -0.084 0.000 0.746 104 E HN 0.542 nan 8.360 nan 0.000 0.452 105 G N 0.954 109.377 108.800 -0.629 0.000 2.418 105 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 105 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 105 G C 1.538 176.247 174.900 -0.317 0.000 1.158 105 G CA 0.627 45.307 45.100 -0.700 0.000 0.771 105 G HN 0.192 nan 8.290 nan 0.000 0.545 106 L N 0.422 121.528 121.223 -0.194 0.000 2.141 106 L HA -0.025 4.314 4.340 -0.002 0.000 0.209 106 L C 2.461 179.306 176.870 -0.042 0.000 1.094 106 L CA 0.870 55.660 54.840 -0.082 0.000 0.763 106 L CB -0.308 41.721 42.059 -0.049 0.000 0.908 106 L HN 0.082 nan 8.230 nan 0.000 0.437 107 D N -0.081 120.284 120.400 -0.059 0.000 2.097 107 D HA -0.207 4.432 4.640 -0.002 0.000 0.195 107 D C 2.226 178.524 176.300 -0.004 0.000 0.989 107 D CA 1.061 55.050 54.000 -0.019 0.000 0.827 107 D CB -0.109 40.687 40.800 -0.006 0.000 0.966 107 D HN 0.062 nan 8.370 nan 0.000 0.456 108 R N 0.660 121.154 120.500 -0.010 0.000 2.081 108 R HA -0.083 4.256 4.340 -0.002 0.000 0.235 108 R C 2.144 178.447 176.300 0.004 0.000 1.131 108 R CA 0.736 56.870 56.100 0.056 0.000 0.960 108 R CB -0.962 29.461 30.300 0.205 0.000 0.856 108 R HN 0.156 nan 8.270 nan 0.000 0.436 109 L N 0.089 121.301 121.223 -0.019 0.000 2.042 109 L HA 0.000 4.339 4.340 -0.002 0.000 0.210 109 L C 2.105 178.975 176.870 0.000 0.000 1.076 109 L CA 2.388 57.227 54.840 -0.002 0.000 0.749 109 L CB -1.152 40.929 42.059 0.037 0.000 0.893 109 L HN 0.358 nan 8.230 nan 0.000 0.432 110 G N -1.399 107.407 108.800 0.010 0.000 2.440 110 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 110 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 110 G C 1.530 176.390 174.900 -0.067 0.000 1.154 110 G CA 1.057 46.143 45.100 -0.024 0.000 0.767 110 G HN 0.338 nan 8.290 nan 0.000 0.552 111 V N 0.500 120.382 119.914 -0.053 0.000 2.358 111 V HA -0.132 3.987 4.120 -0.002 0.000 0.246 111 V C 2.929 178.949 176.094 -0.123 0.000 1.047 111 V CA 1.899 64.158 62.300 -0.068 0.000 1.035 111 V CB -0.422 31.379 31.823 -0.037 0.000 0.658 111 V HN 0.314 nan 8.190 nan 0.000 0.452 112 R N -0.508 119.900 120.500 -0.154 0.000 2.062 112 R HA -0.063 4.276 4.340 -0.002 0.000 0.229 112 R C 2.138 178.306 176.300 -0.219 0.000 1.128 112 R CA 1.398 57.344 56.100 -0.256 0.000 0.960 112 R CB -0.344 29.784 30.300 -0.287 0.000 0.855 112 R HN 0.405 nan 8.270 nan 0.000 0.432 113 V N 0.169 119.979 119.914 -0.173 0.000 2.992 113 V HA 0.010 4.129 4.120 -0.002 0.000 0.250 113 V C 0.495 176.458 176.094 -0.218 0.000 1.090 113 V CA 0.215 62.403 62.300 -0.187 0.000 1.101 113 V CB -0.453 31.270 31.823 -0.166 0.000 0.743 113 V HN 0.372 nan 8.190 nan 0.000 0.468 114 R N -0.251 120.128 120.500 -0.201 0.000 3.127 114 R HA -0.168 4.171 4.340 -0.002 0.000 0.247 114 R C -1.644 174.507 176.300 -0.248 0.000 0.896 114 R CA 0.546 56.534 56.100 -0.186 0.000 0.624 114 R CB -1.490 28.728 30.300 -0.137 0.000 1.154 114 R HN 0.452 nan 8.270 nan 0.000 0.474 115 P HA -0.141 nan 4.420 nan 0.000 0.220 115 P C 1.410 178.546 177.300 -0.272 0.000 1.148 115 P CA 1.742 64.539 63.100 -0.506 0.000 0.803 115 P CB 0.114 31.205 31.700 -1.016 0.000 0.782 116 G N 0.323 109.010 108.800 -0.188 0.000 2.559 116 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.216 116 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.216 116 G C 1.325 176.166 174.900 -0.098 0.000 1.126 116 G CA 0.200 45.233 45.100 -0.113 0.000 0.778 116 G HN 0.332 nan 8.290 nan 0.000 0.543 117 E N -0.481 119.650 120.200 -0.116 0.000 2.472 117 E HA 0.038 4.387 4.350 -0.002 0.000 0.196 117 E C -0.347 176.194 176.600 -0.098 0.000 1.033 117 E CA -0.031 56.312 56.400 -0.096 0.000 0.886 117 E CB 0.596 30.240 29.700 -0.094 0.000 0.944 117 E HN 0.206 nan 8.360 nan 0.000 0.492 118 D N 0.394 120.724 120.400 -0.117 0.000 2.375 118 D HA 0.151 4.790 4.640 -0.002 0.000 0.259 118 D C -2.144 174.102 176.300 -0.090 0.000 1.235 118 D CA -2.336 51.600 54.000 -0.108 0.000 0.924 118 D CB 1.402 42.125 40.800 -0.128 0.000 1.143 118 D HN -0.242 nan 8.370 nan 0.000 0.529 119 P HA -0.060 nan 4.420 nan 0.000 0.223 119 P C 0.822 178.100 177.300 -0.036 0.000 1.144 119 P CA 0.606 63.679 63.100 -0.044 0.000 0.783 119 P CB 0.371 32.048 31.700 -0.037 0.000 0.771 120 N N -0.814 117.856 118.700 -0.050 0.000 2.409 120 N HA -0.011 4.728 4.740 -0.002 0.000 0.179 120 N C 0.605 176.091 175.510 -0.039 0.000 1.032 120 N CA 0.398 53.419 53.050 -0.047 0.000 0.898 120 N CB -0.453 37.994 38.487 -0.066 0.000 0.971 120 N HN 0.244 nan 8.380 nan 0.000 0.441 121 L N 1.300 122.501 121.223 -0.037 0.000 2.453 121 L HA 0.081 4.420 4.340 -0.002 0.000 0.272 121 L C 0.016 176.938 176.870 0.086 0.000 1.182 121 L CA -0.210 54.635 54.840 0.009 0.000 0.858 121 L CB 0.666 42.723 42.059 -0.004 0.000 1.120 121 L HN -0.220 nan 8.230 nan 0.000 0.474 122 V N 3.069 123.062 119.914 0.131 0.000 2.407 122 V HA 0.165 4.284 4.120 -0.002 0.000 0.278 122 V C 0.265 176.436 176.094 0.130 0.000 1.037 122 V CA -0.619 61.757 62.300 0.126 0.000 0.900 122 V CB 1.374 33.283 31.823 0.143 0.000 0.983 122 V HN 0.716 nan 8.190 nan 0.000 0.459 123 E N 4.055 124.302 120.200 0.078 0.000 2.229 123 E HA 0.448 4.797 4.350 -0.002 0.000 0.283 123 E C -1.550 174.948 176.600 -0.171 0.000 1.030 123 E CA -0.643 55.720 56.400 -0.061 0.000 0.836 123 E CB 0.981 30.680 29.700 -0.002 0.000 1.068 123 E HN 0.483 nan 8.360 nan 0.000 0.401 124 L N 3.991 125.035 121.223 -0.297 0.000 2.333 124 L HA 0.312 4.651 4.340 -0.002 0.000 0.280 124 L C 0.841 177.593 176.870 -0.198 0.000 1.004 124 L CA -0.104 54.489 54.840 -0.412 0.000 0.820 124 L CB 1.925 43.407 42.059 -0.962 0.000 1.247 124 L HN 0.737 nan 8.230 nan 0.000 0.416 125 T N -1.701 112.811 114.554 -0.070 0.000 3.041 125 T HA 0.357 4.706 4.350 -0.002 0.000 0.276 125 T C 0.686 175.485 174.700 0.166 0.000 0.948 125 T CA -0.337 61.817 62.100 0.089 0.000 0.885 125 T CB 0.247 69.127 68.868 0.020 0.000 1.175 125 T HN 0.338 nan 8.240 nan 0.000 0.529 126 R N 1.359 121.935 120.500 0.127 0.000 2.637 126 R HA 0.464 4.803 4.340 -0.002 0.000 0.291 126 R C -2.356 174.071 176.300 0.211 0.000 0.963 126 R CA -2.336 53.840 56.100 0.126 0.000 0.901 126 R CB 1.599 31.919 30.300 0.034 0.000 1.160 126 R HN -0.132 nan 8.270 nan 0.000 0.457 127 P HA -0.295 nan 4.420 nan 0.000 0.216 127 P C 0.845 178.191 177.300 0.078 0.000 1.154 127 P CA 1.532 64.729 63.100 0.162 0.000 0.865 127 P CB 0.185 31.949 31.700 0.107 0.000 0.789 128 E N 0.048 120.264 120.200 0.028 0.000 2.160 128 E HA -0.258 4.091 4.350 -0.002 0.000 0.195 128 E C 1.891 178.431 176.600 -0.101 0.000 0.991 128 E CA 1.066 57.450 56.400 -0.028 0.000 0.810 128 E CB -0.914 28.771 29.700 -0.025 0.000 0.742 128 E HN 0.349 nan 8.360 nan 0.000 0.466 129 Q N -0.218 119.495 119.800 -0.145 0.000 2.119 129 Q HA -0.081 4.258 4.340 -0.002 0.000 0.201 129 Q C 1.843 177.563 176.000 -0.468 0.000 0.972 129 Q CA 1.423 57.045 55.803 -0.302 0.000 0.847 129 Q CB -0.139 28.370 28.738 -0.382 0.000 0.903 129 Q HN 0.345 nan 8.270 nan 0.000 0.433 130 F N 0.502 120.161 119.950 -0.486 0.000 2.146 130 F HA -0.093 4.432 4.527 -0.003 0.000 0.298 130 F C 2.331 177.719 175.800 -0.686 0.000 1.096 130 F CA 0.987 58.492 58.000 -0.825 0.000 1.275 130 F CB -0.080 37.881 39.000 -1.733 0.000 1.008 130 F HN -0.067 nan 8.300 nan 0.000 0.480 131 R N 0.437 120.765 120.500 -0.285 0.000 2.120 131 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 131 R C 1.740 177.976 176.300 -0.106 0.000 1.123 131 R CA 1.166 57.214 56.100 -0.087 0.000 0.975 131 R CB -0.389 29.912 30.300 0.002 0.000 0.866 131 R HN 0.258 nan 8.270 nan 0.000 0.446 132 K N 0.687 120.990 120.400 -0.161 0.000 2.525 132 K HA 0.033 4.352 4.320 -0.002 0.000 0.192 132 K C 1.531 178.015 176.600 -0.193 0.000 1.029 132 K CA 0.312 56.509 56.287 -0.151 0.000 1.029 132 K CB 0.144 32.555 32.500 -0.149 0.000 0.814 132 K HN 0.157 nan 8.250 nan 0.000 0.503 133 L N 0.273 121.343 121.223 -0.256 0.000 2.465 133 L HA 0.002 4.341 4.340 -0.002 0.000 0.224 133 L C 0.768 177.553 176.870 -0.142 0.000 1.145 133 L CA -0.090 54.560 54.840 -0.318 0.000 0.834 133 L CB -0.107 41.697 42.059 -0.426 0.000 0.944 133 L HN 0.077 nan 8.230 nan 0.000 0.451 134 A N -1.262 121.510 122.820 -0.080 0.000 2.566 134 A HA 0.704 5.023 4.320 -0.002 0.000 0.292 134 A C -2.578 174.974 177.584 -0.052 0.000 1.112 134 A CA -1.305 50.712 52.037 -0.034 0.000 0.707 134 A CB 0.738 19.741 19.000 0.004 0.000 1.302 134 A HN -0.205 nan 8.150 nan 0.000 0.409 135 P HA 0.108 nan 4.420 nan 0.000 0.267 135 P C -0.311 176.941 177.300 -0.081 0.000 1.201 135 P CA 0.040 63.100 63.100 -0.066 0.000 0.775 135 P CB 0.345 32.002 31.700 -0.072 0.000 0.854 136 E N 0.676 120.839 120.200 -0.063 0.000 2.465 136 E HA 0.190 4.539 4.350 -0.002 0.000 0.260 136 E C 1.115 177.668 176.600 -0.079 0.000 0.980 136 E CA 1.158 57.524 56.400 -0.057 0.000 0.927 136 E CB -0.432 29.245 29.700 -0.039 0.000 0.934 136 E HN 0.730 nan 8.360 nan 0.000 0.459 137 G N 2.168 110.922 108.800 -0.077 0.000 2.218 137 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.216 137 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.216 137 G C 0.719 175.524 174.900 -0.159 0.000 0.994 137 G CA 0.131 45.175 45.100 -0.092 0.000 0.637 137 G HN 0.453 nan 8.290 nan 0.000 0.505 138 V N 0.855 120.641 119.914 -0.214 0.000 2.391 138 V HA 0.324 4.443 4.120 -0.002 0.000 0.237 138 V C 1.640 177.704 176.094 -0.050 0.000 1.046 138 V CA 1.456 63.573 62.300 -0.306 0.000 1.053 138 V CB -0.191 31.405 31.823 -0.379 0.000 0.704 138 V HN 0.261 nan 8.190 nan 0.000 0.475 139 L N 1.480 122.723 121.223 0.034 0.000 2.397 139 L HA 0.265 4.604 4.340 -0.002 0.000 0.263 139 L C 1.126 178.083 176.870 0.144 0.000 1.136 139 L CA 0.173 55.115 54.840 0.170 0.000 1.019 139 L CB 0.335 42.582 42.059 0.313 0.000 1.352 139 L HN 0.372 nan 8.230 nan 0.000 0.420 140 Q N 1.075 120.901 119.800 0.044 0.000 2.424 140 Q HA 0.083 4.422 4.340 -0.002 0.000 0.204 140 Q C 1.299 177.290 176.000 -0.015 0.000 0.933 140 Q CA 0.116 55.927 55.803 0.012 0.000 0.929 140 Q CB 0.539 29.266 28.738 -0.018 0.000 1.037 140 Q HN 0.759 nan 8.270 nan 0.000 0.511 141 G N 0.437 109.175 108.800 -0.102 0.000 2.616 141 G HA2 0.001 3.960 3.960 -0.002 0.000 0.268 141 G HA3 0.001 3.960 3.960 -0.002 0.000 0.268 141 G C -0.181 174.625 174.900 -0.156 0.000 1.213 141 G CA -0.367 44.569 45.100 -0.273 0.000 0.926 141 G HN 0.023 nan 8.290 nan 0.000 0.523 142 D N -0.911 119.358 120.400 -0.218 0.000 2.349 142 D HA 0.050 4.689 4.640 -0.002 0.000 0.214 142 D C 0.512 176.769 176.300 -0.072 0.000 1.063 142 D CA -0.163 53.798 54.000 -0.066 0.000 0.847 142 D CB -0.141 40.621 40.800 -0.064 0.000 0.933 142 D HN 0.322 nan 8.370 nan 0.000 0.513 143 F N 0.119 119.758 119.950 -0.517 0.000 2.907 143 F HA -0.195 4.331 4.527 -0.002 0.000 0.244 143 F C -1.852 173.653 175.800 -0.491 0.000 1.007 143 F CA -0.428 56.966 58.000 -1.011 0.000 0.872 143 F CB -1.590 36.656 39.000 -1.256 0.000 0.767 143 F HN 0.036 nan 8.300 nan 0.000 0.837 144 P HA 0.194 nan 4.420 nan 0.000 0.270 144 P C 1.045 178.476 177.300 0.217 0.000 1.242 144 P CA 1.449 64.594 63.100 0.075 0.000 0.768 144 P CB 1.158 32.886 31.700 0.048 0.000 0.820 145 G N 2.356 111.253 108.800 0.161 0.000 2.189 145 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.267 145 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.267 145 G C -0.282 174.739 174.900 0.200 0.000 0.975 145 G CA -0.412 44.778 45.100 0.150 0.000 0.644 145 G HN 0.374 nan 8.290 nan 0.000 0.537 146 W N 1.027 122.257 121.300 -0.116 0.000 2.251 146 W HA 0.607 5.266 4.660 -0.001 0.000 0.327 146 W C 0.788 177.306 176.519 -0.002 0.000 1.361 146 W CA -0.074 57.160 57.345 -0.185 0.000 1.234 146 W CB 0.562 29.661 29.460 -0.602 0.000 1.212 146 W HN 0.183 nan 8.180 nan 0.000 0.557 147 K N 2.269 122.829 120.400 0.267 0.000 2.468 147 K HA 0.741 5.060 4.320 -0.002 0.000 0.252 147 K C -0.142 176.545 176.600 0.145 0.000 0.932 147 K CA -0.501 55.934 56.287 0.246 0.000 0.794 147 K CB 1.715 34.251 32.500 0.060 0.000 1.241 147 K HN 0.660 nan 8.250 nan 0.000 0.428 148 G N 1.694 110.499 108.800 0.008 0.000 2.561 148 G HA2 0.392 4.351 3.960 -0.002 0.000 0.310 148 G HA3 0.392 4.351 3.960 -0.002 0.000 0.310 148 G C -2.241 172.355 174.900 -0.506 0.000 1.292 148 G CA -0.600 44.398 45.100 -0.169 0.000 0.811 148 G HN 0.377 nan 8.290 nan 0.000 0.482 149 Y N -0.631 119.722 120.300 0.089 0.000 2.373 149 Y HA 0.620 5.169 4.550 -0.001 0.000 0.336 149 Y C -0.927 175.046 175.900 0.122 0.000 0.979 149 Y CA -0.858 57.278 58.100 0.059 0.000 1.080 149 Y CB 2.334 40.801 38.460 0.012 0.000 1.190 149 Y HN 0.498 nan 8.280 nan 0.000 0.446 150 F N 3.379 123.373 119.950 0.072 0.000 2.404 150 F HA 0.783 5.309 4.527 -0.001 0.000 0.354 150 F C -0.268 175.553 175.800 0.035 0.000 1.122 150 F CA -1.372 56.643 58.000 0.025 0.000 1.080 150 F CB 0.698 39.670 39.000 -0.046 0.000 1.131 150 F HN 0.559 nan 8.300 nan 0.000 0.471 151 A N 7.288 129.795 122.820 -0.522 0.000 2.260 151 A HA 0.417 4.736 4.320 -0.002 0.000 0.312 151 A C 0.991 177.969 177.584 -1.010 0.000 1.321 151 A CA -0.606 51.110 52.037 -0.534 0.000 0.928 151 A CB 0.293 19.136 19.000 -0.261 0.000 1.158 151 A HN 0.991 nan 8.150 nan 0.000 0.542 152 R N 1.342 121.355 120.500 -0.812 0.000 2.115 152 R HA -0.026 4.313 4.340 -0.002 0.000 0.230 152 R C 0.685 176.813 176.300 -0.287 0.000 1.111 152 R CA 1.496 57.220 56.100 -0.627 0.000 0.976 152 R CB -0.140 30.040 30.300 -0.200 0.000 0.870 152 R HN 0.842 nan 8.270 nan 0.000 0.445 153 S N -3.549 112.028 115.700 -0.204 0.000 2.688 153 S HA 0.528 4.997 4.470 -0.002 0.000 0.275 153 S C 0.465 175.034 174.600 -0.052 0.000 1.175 153 S CA -0.374 57.779 58.200 -0.077 0.000 0.818 153 S CB 1.636 64.815 63.200 -0.035 0.000 1.157 153 S HN 0.239 nan 8.310 nan 0.000 0.482 154 G N -0.549 108.272 108.800 0.035 0.000 2.148 154 G HA2 0.331 4.290 3.960 -0.002 0.000 0.254 154 G HA3 0.331 4.290 3.960 -0.002 0.000 0.254 154 G C 0.201 175.171 174.900 0.118 0.000 0.981 154 G CA 0.234 45.351 45.100 0.028 0.000 0.670 154 G HN 2.019 nan 8.290 nan 0.000 0.528 155 A N -2.042 120.911 122.820 0.222 0.000 2.608 155 A HA 1.100 5.419 4.320 -0.002 0.000 0.292 155 A C 0.428 178.178 177.584 0.277 0.000 1.066 155 A CA 0.839 53.062 52.037 0.308 0.000 0.676 155 A CB 1.033 20.116 19.000 0.139 0.000 1.277 155 A HN 2.131 nan 8.150 nan 0.000 0.413 156 G N -0.484 108.510 108.800 0.323 0.000 2.552 156 G HA2 0.548 4.507 3.960 -0.002 0.000 0.137 156 G HA3 0.548 4.507 3.960 -0.002 0.000 0.137 156 G C -1.334 173.804 174.900 0.397 0.000 1.135 156 G CA 0.287 45.542 45.100 0.259 0.000 1.047 156 G HN 1.963 nan 8.290 nan 0.000 0.501 157 W N 0.074 121.466 121.300 0.152 0.000 3.083 157 W HA 0.847 5.506 4.660 -0.002 0.000 0.333 157 W C -0.729 175.849 176.519 0.098 0.000 1.217 157 W CA -1.189 56.258 57.345 0.169 0.000 1.170 157 W CB 1.321 30.954 29.460 0.288 0.000 1.437 157 W HN 1.303 nan 8.180 nan 0.000 0.557 158 A N 1.887 124.841 122.820 0.224 0.000 2.355 158 A HA 0.377 4.696 4.320 -0.002 0.000 0.324 158 A C -0.997 176.817 177.584 0.383 0.000 1.117 158 A CA -0.704 51.384 52.037 0.084 0.000 0.785 158 A CB 1.059 19.865 19.000 -0.323 0.000 1.254 158 A HN 0.739 nan 8.150 nan 0.000 0.453 159 H N 2.863 122.168 119.070 0.391 0.000 3.291 159 H HA 0.311 4.866 4.556 -0.002 0.000 0.256 159 H C 1.272 176.725 175.328 0.208 0.000 1.315 159 H CA 0.509 56.787 56.048 0.383 0.000 1.521 159 H CB 0.617 30.641 29.762 0.437 0.000 1.621 159 H HN 0.721 nan 8.280 nan 0.000 0.498 160 A N 5.723 128.554 122.820 0.019 0.000 1.858 160 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 160 A C 2.537 180.206 177.584 0.141 0.000 1.190 160 A CA 1.371 53.304 52.037 -0.174 0.000 0.617 160 A CB -0.342 18.007 19.000 -1.085 0.000 0.827 160 A HN 0.707 nan 8.150 nan 0.000 0.443 161 R N -0.356 120.213 120.500 0.115 0.000 2.083 161 R HA -0.187 4.152 4.340 -0.002 0.000 0.237 161 R C 1.743 178.123 176.300 0.133 0.000 1.137 161 R CA 1.941 58.132 56.100 0.151 0.000 0.951 161 R CB -0.407 29.977 30.300 0.140 0.000 0.851 161 R HN 0.518 nan 8.270 nan 0.000 0.434 162 N N 0.525 119.320 118.700 0.159 0.000 2.166 162 N HA -0.127 4.612 4.740 -0.002 0.000 0.186 162 N C 1.541 176.714 175.510 -0.563 0.000 1.019 162 N CA 1.450 54.352 53.050 -0.246 0.000 0.856 162 N CB -0.347 37.871 38.487 -0.448 0.000 0.993 162 N HN 0.341 nan 8.380 nan 0.000 0.426 163 A N 0.808 123.395 122.820 -0.388 0.000 1.898 163 A HA -0.049 4.270 4.320 -0.002 0.000 0.216 163 A C 2.210 179.854 177.584 0.099 0.000 1.181 163 A CA 0.826 52.738 52.037 -0.208 0.000 0.620 163 A CB -0.685 18.662 19.000 0.578 0.000 0.819 163 A HN 0.226 nan 8.150 nan 0.000 0.442 164 L N 0.039 121.399 121.223 0.229 0.000 2.012 164 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 164 L C 2.388 179.297 176.870 0.065 0.000 1.073 164 L CA 2.016 56.987 54.840 0.218 0.000 0.748 164 L CB -0.582 41.641 42.059 0.273 0.000 0.891 164 L HN 0.152 nan 8.230 nan 0.000 0.431 165 V N 0.075 119.983 119.914 -0.009 0.000 2.295 165 V HA -0.297 3.822 4.120 -0.002 0.000 0.246 165 V C 2.804 178.835 176.094 -0.105 0.000 1.049 165 V CA 1.654 63.911 62.300 -0.072 0.000 1.024 165 V CB -1.370 30.409 31.823 -0.074 0.000 0.648 165 V HN 0.626 nan 8.190 nan 0.000 0.447 166 A N -0.003 122.736 122.820 -0.136 0.000 1.908 166 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 166 A C 2.424 179.926 177.584 -0.138 0.000 1.181 166 A CA 2.264 54.227 52.037 -0.124 0.000 0.627 166 A CB -0.825 18.113 19.000 -0.103 0.000 0.818 166 A HN 0.581 nan 8.150 nan 0.000 0.445 167 A N -0.274 122.481 122.820 -0.108 0.000 1.898 167 A HA 0.187 4.506 4.320 -0.002 0.000 0.216 167 A C 2.512 180.081 177.584 -0.025 0.000 1.181 167 A CA 2.061 54.061 52.037 -0.061 0.000 0.620 167 A CB -1.012 18.076 19.000 0.148 0.000 0.819 167 A HN 1.063 nan 8.150 nan 0.000 0.442 168 A N -0.193 122.596 122.820 -0.052 0.000 1.902 168 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 168 A C 2.251 179.672 177.584 -0.272 0.000 1.181 168 A CA 1.531 53.455 52.037 -0.187 0.000 0.623 168 A CB -0.451 18.305 19.000 -0.405 0.000 0.818 168 A HN 0.542 nan 8.150 nan 0.000 0.443 169 R N -0.930 119.446 120.500 -0.207 0.000 2.115 169 R HA -0.118 4.221 4.340 -0.002 0.000 0.230 169 R C 2.219 178.468 176.300 -0.085 0.000 1.111 169 R CA 1.428 57.433 56.100 -0.158 0.000 0.976 169 R CB -0.180 30.047 30.300 -0.121 0.000 0.870 169 R HN 0.671 nan 8.270 nan 0.000 0.445 170 E N 1.011 121.164 120.200 -0.078 0.000 2.072 170 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 170 E C 1.837 178.431 176.600 -0.010 0.000 0.985 170 E CA 1.434 57.799 56.400 -0.059 0.000 0.801 170 E CB -0.105 29.531 29.700 -0.106 0.000 0.750 170 E HN 0.290 nan 8.360 nan 0.000 0.452 171 A N 0.645 123.486 122.820 0.036 0.000 1.908 171 A HA -0.294 4.025 4.320 -0.002 0.000 0.218 171 A C 2.256 179.943 177.584 0.172 0.000 1.181 171 A CA 1.965 54.076 52.037 0.122 0.000 0.627 171 A CB -0.793 18.359 19.000 0.253 0.000 0.818 171 A HN 0.469 nan 8.150 nan 0.000 0.445 172 Q N 0.214 120.130 119.800 0.192 0.000 2.079 172 Q HA -0.165 4.174 4.340 -0.002 0.000 0.200 172 Q C 1.390 177.442 176.000 0.087 0.000 0.974 172 Q CA 1.044 56.960 55.803 0.188 0.000 0.840 172 Q CB -0.162 28.615 28.738 0.066 0.000 0.898 172 Q HN 0.822 nan 8.270 nan 0.000 0.430 176 V N 1.747 121.708 119.914 0.078 0.000 2.585 176 V HA 0.255 4.374 4.120 -0.002 0.000 0.296 176 V C 0.241 176.376 176.094 0.069 0.000 1.035 176 V CA 0.258 62.573 62.300 0.026 0.000 1.084 176 V CB 1.141 32.958 31.823 -0.009 0.000 0.953 176 V HN 0.205 nan 8.190 nan 0.000 0.483 177 K N 5.162 125.538 120.400 -0.041 0.000 2.264 177 K HA 0.450 4.769 4.320 -0.002 0.000 0.277 177 K C -1.000 175.536 176.600 -0.107 0.000 1.067 177 K CA -0.027 56.270 56.287 0.016 0.000 0.900 177 K CB 0.773 33.291 32.500 0.030 0.000 1.124 177 K HN 0.455 nan 8.250 nan 0.000 0.469 178 F N 2.332 122.263 119.950 -0.033 0.000 2.405 178 F HA 0.204 4.730 4.527 -0.002 0.000 0.355 178 F C 0.179 175.948 175.800 -0.053 0.000 1.121 178 F CA -0.898 57.071 58.000 -0.052 0.000 1.112 178 F CB 1.181 40.166 39.000 -0.025 0.000 1.126 178 F HN 0.093 nan 8.300 nan 0.000 0.481 179 V N 3.310 123.224 119.914 -0.001 0.000 2.293 179 V HA 0.414 4.533 4.120 -0.002 0.000 0.275 179 V C -0.094 176.003 176.094 0.004 0.000 1.021 179 V CA -0.522 61.766 62.300 -0.019 0.000 0.815 179 V CB 1.069 32.790 31.823 -0.170 0.000 1.025 179 V HN 0.846 nan 8.190 nan 0.000 0.448 180 T N 1.018 115.612 114.554 0.066 0.000 2.916 180 T HA 0.937 5.286 4.350 -0.002 0.000 0.292 180 T C 0.051 174.781 174.700 0.050 0.000 1.055 180 T CA -0.140 62.005 62.100 0.075 0.000 1.009 180 T CB 2.036 70.976 68.868 0.119 0.000 1.118 180 T HN 1.788 nan 8.240 nan 0.000 0.497 181 G N 0.567 109.386 108.800 0.031 0.000 2.663 181 G HA2 0.220 4.179 3.960 -0.002 0.000 0.686 181 G HA3 0.220 4.179 3.960 -0.002 0.000 0.686 181 G C -0.615 174.256 174.900 -0.047 0.000 1.288 181 G CA -0.522 44.566 45.100 -0.019 0.000 0.836 181 G HN 1.058 nan 8.290 nan 0.000 0.584 182 T N 2.285 116.787 114.554 -0.086 0.000 2.797 182 T HA 0.683 5.032 4.350 -0.002 0.000 0.279 182 T C -0.846 173.835 174.700 -0.032 0.000 0.991 182 T CA -0.410 61.646 62.100 -0.073 0.000 0.979 182 T CB 2.229 71.013 68.868 -0.140 0.000 0.943 182 T HN 0.600 nan 8.240 nan 0.000 0.444 183 P HA 0.002 nan 4.420 nan 0.000 0.245 183 P C 1.400 178.729 177.300 0.049 0.000 1.203 183 P CA 0.233 63.344 63.100 0.017 0.000 0.792 183 P CB 0.410 32.127 31.700 0.028 0.000 0.997 184 Q N 0.631 120.467 119.800 0.059 0.000 2.181 184 Q HA -0.069 4.270 4.340 -0.002 0.000 0.205 184 Q C 1.618 177.675 176.000 0.095 0.000 0.980 184 Q CA 2.265 58.134 55.803 0.110 0.000 0.862 184 Q CB -1.472 27.336 28.738 0.116 0.000 0.905 184 Q HN 0.279 nan 8.270 nan 0.000 0.429 185 G N 0.658 109.478 108.800 0.033 0.000 3.277 185 G HA2 0.095 4.054 3.960 -0.002 0.000 0.243 185 G HA3 0.095 4.054 3.960 -0.002 0.000 0.243 185 G C 0.225 175.121 174.900 -0.007 0.000 1.107 185 G CA -0.605 44.483 45.100 -0.020 0.000 0.771 185 G HN 0.234 nan 8.290 nan 0.000 0.544 186 R N 1.332 121.849 120.500 0.028 0.000 2.220 186 R HA 0.406 4.745 4.340 -0.002 0.000 0.340 186 R C -0.568 175.783 176.300 0.085 0.000 1.076 186 R CA -0.297 55.838 56.100 0.058 0.000 0.920 186 R CB 0.563 30.892 30.300 0.050 0.000 1.062 186 R HN -0.067 nan 8.270 nan 0.000 0.469 187 V N 6.131 126.089 119.914 0.074 0.000 2.585 187 V HA -0.038 4.081 4.120 -0.002 0.000 0.296 187 V C 1.317 177.571 176.094 0.266 0.000 1.035 187 V CA 0.219 62.564 62.300 0.076 0.000 1.084 187 V CB 1.374 33.096 31.823 -0.168 0.000 0.953 187 V HN 0.808 nan 8.190 nan 0.000 0.483 188 V N 1.458 121.511 119.914 0.232 0.000 3.523 188 V HA 0.393 4.512 4.120 -0.002 0.000 0.255 188 V C 0.611 176.879 176.094 0.290 0.000 1.226 188 V CA 0.913 63.361 62.300 0.247 0.000 1.092 188 V CB 0.674 32.585 31.823 0.146 0.000 0.817 188 V HN 0.851 nan 8.190 nan 0.000 0.458 189 T N 0.085 114.803 114.554 0.274 0.000 2.886 189 T HA 0.533 4.882 4.350 -0.002 0.000 0.330 189 T C -1.108 173.697 174.700 0.174 0.000 1.488 189 T CA -0.540 61.739 62.100 0.298 0.000 1.054 189 T CB 1.463 70.468 68.868 0.229 0.000 1.348 189 T HN 0.296 nan 8.240 nan 0.000 0.489 190 L N 3.136 124.448 121.223 0.148 0.000 2.472 190 L HA 0.516 4.855 4.340 -0.002 0.000 0.260 190 L C 0.319 177.073 176.870 -0.193 0.000 1.209 190 L CA -0.768 53.975 54.840 -0.163 0.000 0.817 190 L CB 0.415 42.195 42.059 -0.465 0.000 1.106 190 L HN 0.569 nan 8.230 nan 0.000 0.479 191 I N 1.567 121.963 120.570 -0.290 0.000 2.322 191 I HA 0.142 4.311 4.170 -0.002 0.000 0.292 191 I C -0.723 175.175 176.117 -0.365 0.000 1.060 191 I CA 0.139 61.325 61.300 -0.190 0.000 1.309 191 I CB 0.108 38.039 38.000 -0.114 0.000 1.415 191 I HN 0.257 nan 8.210 nan 0.000 0.492 192 F N 5.609 125.492 119.950 -0.113 0.000 2.361 192 F HA 0.407 4.933 4.527 -0.002 0.000 0.364 192 F C 0.451 176.189 175.800 -0.102 0.000 1.120 192 F CA -0.422 57.478 58.000 -0.167 0.000 1.102 192 F CB 0.937 39.828 39.000 -0.182 0.000 1.183 192 F HN 0.427 nan 8.300 nan 0.000 0.476 193 E N 3.792 124.011 120.200 0.033 0.000 2.274 193 E HA 0.223 4.572 4.350 -0.002 0.000 0.269 193 E C -0.735 175.882 176.600 0.027 0.000 0.891 193 E CA -0.632 55.784 56.400 0.026 0.000 0.784 193 E CB 0.801 30.497 29.700 -0.007 0.000 1.225 193 E HN 0.604 nan 8.360 nan 0.000 0.412 194 N N 4.047 122.771 118.700 0.041 0.000 2.714 194 N HA -0.213 4.526 4.740 -0.002 0.000 0.253 194 N C -0.744 174.807 175.510 0.068 0.000 1.024 194 N CA 1.206 54.281 53.050 0.041 0.000 0.726 194 N CB -1.209 37.290 38.487 0.019 0.000 0.908 194 N HN 0.772 nan 8.380 nan 0.000 0.542 195 N N -1.137 117.630 118.700 0.113 0.000 2.725 195 N HA -0.205 4.534 4.740 -0.002 0.000 0.249 195 N C -0.736 174.934 175.510 0.267 0.000 1.103 195 N CA 1.764 54.941 53.050 0.211 0.000 0.707 195 N CB -0.531 38.060 38.487 0.173 0.000 1.043 195 N HN 0.750 nan 8.380 nan 0.000 0.553 196 D N -1.686 118.779 120.400 0.108 0.000 2.570 196 D HA 0.535 5.174 4.640 -0.002 0.000 0.244 196 D C -0.921 175.230 176.300 -0.248 0.000 1.178 196 D CA -0.466 53.553 54.000 0.032 0.000 0.881 196 D CB 1.748 42.575 40.800 0.044 0.000 1.453 196 D HN -0.175 nan 8.370 nan 0.000 0.447 197 V N 3.181 122.881 119.914 -0.357 0.000 2.383 197 V HA 0.316 4.435 4.120 -0.002 0.000 0.275 197 V C 0.729 176.651 176.094 -0.286 0.000 1.036 197 V CA -0.387 61.596 62.300 -0.528 0.000 0.889 197 V CB 1.484 32.930 31.823 -0.629 0.000 0.985 197 V HN 0.431 nan 8.190 nan 0.000 0.459 198 K N 3.319 123.569 120.400 -0.251 0.000 2.358 198 K HA 0.469 4.788 4.320 -0.002 0.000 0.200 198 K C 0.692 177.230 176.600 -0.104 0.000 1.030 198 K CA 0.605 56.812 56.287 -0.134 0.000 1.097 198 K CB 0.983 33.429 32.500 -0.090 0.000 0.862 198 K HN 0.945 nan 8.250 nan 0.000 0.534 199 G N 0.268 108.980 108.800 -0.146 0.000 2.288 199 G HA2 0.335 4.294 3.960 -0.002 0.000 0.227 199 G HA3 0.335 4.294 3.960 -0.002 0.000 0.227 199 G C -1.649 173.191 174.900 -0.099 0.000 1.339 199 G CA -0.333 44.720 45.100 -0.077 0.000 1.057 199 G HN 0.281 nan 8.290 nan 0.000 0.470 200 A N -1.620 121.202 122.820 0.004 0.000 2.587 200 A HA 0.878 5.197 4.320 -0.002 0.000 0.293 200 A C -1.123 176.545 177.584 0.139 0.000 1.087 200 A CA -0.114 51.928 52.037 0.009 0.000 0.692 200 A CB 1.856 20.818 19.000 -0.065 0.000 1.291 200 A HN 1.824 nan 8.150 nan 0.000 0.407 201 V N 1.507 121.494 119.914 0.122 0.000 2.495 201 V HA 0.654 4.773 4.120 -0.002 0.000 0.298 201 V C 0.523 176.728 176.094 0.184 0.000 1.031 201 V CA -0.091 62.310 62.300 0.168 0.000 0.871 201 V CB 1.645 33.532 31.823 0.106 0.000 0.988 201 V HN 1.153 nan 8.190 nan 0.000 0.432 202 T N 1.395 116.099 114.554 0.251 0.000 2.927 202 T HA 0.606 4.955 4.350 -0.002 0.000 0.281 202 T C 1.214 175.999 174.700 0.142 0.000 0.998 202 T CA 0.015 62.233 62.100 0.197 0.000 1.019 202 T CB 1.808 70.835 68.868 0.265 0.000 1.061 202 T HN 0.776 nan 8.240 nan 0.000 0.518 203 A N 0.845 123.731 122.820 0.111 0.000 2.121 203 A HA -0.032 4.287 4.320 -0.002 0.000 0.218 203 A C 1.785 179.408 177.584 0.066 0.000 1.154 203 A CA 1.322 53.407 52.037 0.080 0.000 0.679 203 A CB -0.932 18.104 19.000 0.061 0.000 0.795 203 A HN 0.944 nan 8.150 nan 0.000 0.458 204 D N -1.091 119.357 120.400 0.081 0.000 2.363 204 D HA 0.188 4.827 4.640 -0.002 0.000 0.226 204 D C 1.055 177.384 176.300 0.048 0.000 1.020 204 D CA 0.676 54.714 54.000 0.063 0.000 0.892 204 D CB -0.998 39.848 40.800 0.077 0.000 0.900 204 D HN 0.762 nan 8.370 nan 0.000 0.531 205 G N 0.681 109.514 108.800 0.055 0.000 2.298 205 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.287 205 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.287 205 G C -0.138 174.762 174.900 -0.000 0.000 1.075 205 G CA 0.279 45.397 45.100 0.030 0.000 0.960 205 G HN 0.624 nan 8.290 nan 0.000 0.502 206 K N -0.203 120.206 120.400 0.015 0.000 2.221 206 K HA 0.714 5.033 4.320 -0.002 0.000 0.258 206 K C 0.223 176.738 176.600 -0.142 0.000 0.944 206 K CA -1.135 55.078 56.287 -0.124 0.000 0.823 206 K CB 0.839 33.234 32.500 -0.175 0.000 1.113 206 K HN 0.169 nan 8.250 nan 0.000 0.431 207 I N 4.159 124.574 120.570 -0.258 0.000 2.321 207 I HA 0.228 4.397 4.170 -0.002 0.000 0.291 207 I C -0.988 174.953 176.117 -0.293 0.000 0.998 207 I CA -0.571 60.636 61.300 -0.154 0.000 1.227 207 I CB 0.832 38.769 38.000 -0.105 0.000 1.368 207 I HN 0.556 nan 8.210 nan 0.000 0.466 208 W N 6.769 128.048 121.300 -0.035 0.000 2.347 208 W HA 0.466 5.125 4.660 -0.002 0.000 0.321 208 W C 0.087 176.575 176.519 -0.051 0.000 0.971 208 W CA -0.577 56.744 57.345 -0.039 0.000 1.508 208 W CB 0.613 30.047 29.460 -0.044 0.000 1.299 208 W HN 0.245 nan 8.180 nan 0.000 0.399 209 R N 2.364 122.927 120.500 0.106 0.000 2.410 209 R HA 0.790 5.129 4.340 -0.002 0.000 0.288 209 R C -0.090 176.251 176.300 0.069 0.000 1.051 209 R CA -0.453 55.678 56.100 0.052 0.000 1.021 209 R CB 1.283 31.586 30.300 0.005 0.000 1.032 209 R HN 0.437 nan 8.270 nan 0.000 0.481 210 A N 1.685 124.524 122.820 0.032 0.000 2.549 210 A HA 0.249 4.568 4.320 -0.002 0.000 0.297 210 A C 0.222 177.805 177.584 -0.001 0.000 1.061 210 A CA -0.734 51.319 52.037 0.027 0.000 0.690 210 A CB 1.529 20.544 19.000 0.026 0.000 1.287 210 A HN 0.846 nan 8.150 nan 0.000 0.402 211 E N 0.295 120.502 120.200 0.010 0.000 2.106 211 E HA -0.081 4.268 4.350 -0.002 0.000 0.192 211 E C 0.048 176.625 176.600 -0.037 0.000 0.984 211 E CA 0.851 57.254 56.400 0.005 0.000 0.806 211 E CB 0.119 29.837 29.700 0.031 0.000 0.750 211 E HN 0.391 nan 8.360 nan 0.000 0.458 212 R N 0.162 120.618 120.500 -0.072 0.000 2.673 212 R HA 0.379 4.718 4.340 -0.002 0.000 0.281 212 R C -0.933 175.253 176.300 -0.190 0.000 0.991 212 R CA -0.327 55.656 56.100 -0.194 0.000 0.896 212 R CB 2.044 32.163 30.300 -0.302 0.000 1.201 212 R HN -0.134 nan 8.270 nan 0.000 0.457 213 T N 2.825 117.217 114.554 -0.270 0.000 2.812 213 T HA 0.554 4.903 4.350 -0.002 0.000 0.282 213 T C -0.586 173.951 174.700 -0.271 0.000 0.990 213 T CA -0.364 61.629 62.100 -0.179 0.000 0.960 213 T CB 0.621 69.391 68.868 -0.164 0.000 0.948 213 T HN 0.216 nan 8.240 nan 0.000 0.438 214 F N 2.651 122.554 119.950 -0.078 0.000 2.415 214 F HA 0.526 5.052 4.527 -0.002 0.000 0.348 214 F C 0.001 175.792 175.800 -0.015 0.000 1.119 214 F CA -1.127 56.854 58.000 -0.032 0.000 1.069 214 F CB 1.147 40.124 39.000 -0.038 0.000 1.124 214 F HN 0.263 nan 8.300 nan 0.000 0.472 215 L N 4.824 126.170 121.223 0.205 0.000 2.259 215 L HA 0.415 4.754 4.340 -0.002 0.000 0.288 215 L C -0.754 176.267 176.870 0.251 0.000 1.051 215 L CA -0.034 54.919 54.840 0.187 0.000 0.824 215 L CB 0.411 42.612 42.059 0.238 0.000 1.206 215 L HN 0.790 nan 8.230 nan 0.000 0.429 216 C N 4.575 123.988 119.300 0.187 0.000 2.887 216 C HA 0.472 4.931 4.460 -0.002 0.000 0.240 216 C C 1.376 176.452 174.990 0.143 0.000 1.872 216 C CA -0.177 58.958 59.018 0.196 0.000 1.626 216 C CB -0.506 27.348 27.740 0.191 0.000 3.115 216 C HN 0.903 nan 8.230 nan 0.000 0.488 217 A N 0.345 123.258 122.820 0.155 0.000 2.337 217 A HA 0.549 4.868 4.320 -0.002 0.000 0.227 217 A C 1.523 179.183 177.584 0.126 0.000 1.259 217 A CA 0.980 53.115 52.037 0.162 0.000 0.870 217 A CB -0.568 18.594 19.000 0.269 0.000 0.927 217 A HN 1.147 nan 8.150 nan 0.000 0.497 218 G N -0.095 108.742 108.800 0.061 0.000 2.611 218 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.301 218 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.301 218 G C 1.427 176.335 174.900 0.013 0.000 1.233 218 G CA 0.983 46.079 45.100 -0.006 0.000 0.993 218 G HN 1.491 nan 8.290 nan 0.000 0.553 219 A N -0.906 121.940 122.820 0.043 0.000 2.125 219 A HA 0.273 4.592 4.320 -0.002 0.000 0.219 219 A C 2.465 180.028 177.584 -0.034 0.000 1.156 219 A CA 2.685 54.748 52.037 0.042 0.000 0.671 219 A CB -0.383 18.699 19.000 0.136 0.000 0.794 219 A HN 1.305 nan 8.150 nan 0.000 0.459 220 S N -0.654 115.050 115.700 0.006 0.000 2.575 220 S HA 0.327 4.796 4.470 -0.002 0.000 0.215 220 S C 1.931 176.611 174.600 0.134 0.000 0.966 220 S CA 0.394 58.605 58.200 0.019 0.000 0.911 220 S CB 0.088 63.340 63.200 0.087 0.000 0.780 220 S HN 0.740 nan 8.310 nan 0.000 0.514 221 A N 1.840 124.764 122.820 0.173 0.000 1.940 221 A HA -0.001 4.318 4.320 -0.002 0.000 0.219 221 A C 2.233 180.084 177.584 0.445 0.000 1.176 221 A CA 1.670 53.923 52.037 0.359 0.000 0.631 221 A CB -1.261 17.847 19.000 0.179 0.000 0.814 221 A HN 0.520 nan 8.150 nan 0.000 0.446 222 G N -1.160 107.732 108.800 0.153 0.000 2.535 222 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.218 222 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.218 222 G C 1.446 176.443 174.900 0.161 0.000 1.122 222 G CA 0.883 46.148 45.100 0.276 0.000 0.769 222 G HN 0.665 nan 8.290 nan 0.000 0.549 223 Q N -0.811 118.929 119.800 -0.100 0.000 2.170 223 Q HA -0.063 4.276 4.340 -0.002 0.000 0.203 223 Q C 1.536 177.326 176.000 -0.349 0.000 0.976 223 Q CA 1.036 56.601 55.803 -0.395 0.000 0.858 223 Q CB -0.111 28.111 28.738 -0.861 0.000 0.907 223 Q HN 0.563 nan 8.270 nan 0.000 0.433 224 F N -0.716 119.377 119.950 0.239 0.000 2.714 224 F HA 0.268 4.794 4.527 -0.002 0.000 0.294 224 F C 0.224 176.196 175.800 0.287 0.000 1.120 224 F CA -0.130 58.013 58.000 0.238 0.000 1.398 224 F CB 0.593 39.717 39.000 0.208 0.000 1.120 224 F HN 0.011 nan 8.300 nan 0.000 0.589 225 L N -0.570 120.914 121.223 0.435 0.000 2.506 225 L HA 0.404 4.743 4.340 -0.002 0.000 0.257 225 L C -1.358 175.675 176.870 0.270 0.000 0.964 225 L CA -0.750 54.276 54.840 0.310 0.000 0.836 225 L CB 1.566 43.690 42.059 0.110 0.000 1.384 225 L HN -0.264 nan 8.230 nan 0.000 0.410 226 D N 2.230 122.769 120.400 0.233 0.000 2.359 226 D HA 0.136 4.775 4.640 -0.002 0.000 0.250 226 D C 0.343 176.837 176.300 0.322 0.000 1.264 226 D CA 0.330 54.492 54.000 0.270 0.000 0.911 226 D CB 0.186 41.122 40.800 0.226 0.000 1.056 226 D HN 0.397 nan 8.370 nan 0.000 0.499 227 F N 2.826 122.979 119.950 0.338 0.000 2.804 227 F HA 0.075 4.601 4.527 -0.002 0.000 0.303 227 F C 1.209 177.038 175.800 0.050 0.000 1.154 227 F CA -0.193 57.950 58.000 0.239 0.000 1.401 227 F CB 0.080 39.171 39.000 0.152 0.000 1.106 227 F HN 0.231 nan 8.300 nan 0.000 0.568 228 K N 1.207 121.768 120.400 0.269 0.000 3.148 228 K HA -0.304 4.015 4.320 -0.002 0.000 0.267 228 K C -0.065 176.608 176.600 0.122 0.000 0.996 228 K CA 0.852 57.236 56.287 0.161 0.000 0.737 228 K CB -2.308 30.251 32.500 0.098 0.000 1.308 228 K HN 0.548 nan 8.250 nan 0.000 0.470 229 N N -1.085 117.756 118.700 0.235 0.000 2.828 229 N HA -0.226 4.513 4.740 -0.002 0.000 0.248 229 N C 0.836 176.448 175.510 0.171 0.000 1.044 229 N CA 1.651 54.879 53.050 0.297 0.000 0.851 229 N CB -0.985 37.586 38.487 0.140 0.000 1.136 229 N HN 0.661 nan 8.380 nan 0.000 0.572 230 Q N -0.150 119.718 119.800 0.114 0.000 2.297 230 Q HA 0.114 4.453 4.340 -0.002 0.000 0.204 230 Q C 0.368 176.401 176.000 0.053 0.000 0.962 230 Q CA 0.791 56.602 55.803 0.013 0.000 0.879 230 Q CB 0.279 28.962 28.738 -0.092 0.000 0.947 230 Q HN 0.448 nan 8.270 nan 0.000 0.462 231 L N 0.560 121.843 121.223 0.100 0.000 2.341 231 L HA 0.468 4.807 4.340 -0.002 0.000 0.278 231 L C -0.260 176.741 176.870 0.217 0.000 1.005 231 L CA -0.616 54.249 54.840 0.042 0.000 0.818 231 L CB 1.826 43.742 42.059 -0.238 0.000 1.259 231 L HN -0.091 nan 8.230 nan 0.000 0.418 232 R N 4.265 124.912 120.500 0.245 0.000 2.312 232 R HA 0.397 4.736 4.340 -0.002 0.000 0.310 232 R C -2.606 173.804 176.300 0.182 0.000 1.064 232 R CA -1.663 54.595 56.100 0.263 0.000 0.983 232 R CB 1.336 31.893 30.300 0.428 0.000 1.139 232 R HN 0.237 nan 8.270 nan 0.000 0.536 233 P HA 0.044 nan 4.420 nan 0.000 0.263 233 P C -1.190 176.358 177.300 0.412 0.000 1.195 233 P CA 0.445 63.698 63.100 0.255 0.000 0.762 233 P CB 1.111 32.882 31.700 0.118 0.000 0.799 234 T N 1.727 116.531 114.554 0.417 0.000 2.916 234 T HA 0.718 5.067 4.350 -0.002 0.000 0.305 234 T C -0.950 173.531 174.700 -0.366 0.000 1.119 234 T CA -0.536 61.555 62.100 -0.015 0.000 1.008 234 T CB 2.013 70.799 68.868 -0.136 0.000 1.129 234 T HN 0.274 nan 8.240 nan 0.000 0.480 235 A N 1.687 123.913 122.820 -0.991 0.000 2.374 235 A HA 0.868 5.187 4.320 -0.002 0.000 0.317 235 A C -1.371 175.712 177.584 -0.836 0.000 1.094 235 A CA -0.837 50.603 52.037 -0.995 0.000 0.765 235 A CB 1.433 19.453 19.000 -1.633 0.000 1.268 235 A HN 0.728 nan 8.150 nan 0.000 0.438 236 W N 0.077 121.323 121.300 -0.091 0.000 2.894 236 W HA 0.603 5.262 4.660 -0.002 0.000 0.345 236 W C -0.411 176.135 176.519 0.044 0.000 1.152 236 W CA -0.241 57.130 57.345 0.044 0.000 1.089 236 W CB 2.067 31.498 29.460 -0.049 0.000 1.454 236 W HN 0.834 nan 8.180 nan 0.000 0.589 237 T N 0.577 115.313 114.554 0.303 0.000 2.863 237 T HA 0.719 5.068 4.350 -0.002 0.000 0.285 237 T C -0.900 173.824 174.700 0.041 0.000 1.009 237 T CA -0.730 61.460 62.100 0.150 0.000 0.989 237 T CB 1.972 70.959 68.868 0.199 0.000 1.004 237 T HN 0.346 nan 8.240 nan 0.000 0.455 238 L N 0.539 121.736 121.223 -0.043 0.000 2.424 238 L HA 0.984 5.323 4.340 -0.002 0.000 0.258 238 L C -0.837 175.917 176.870 -0.194 0.000 0.995 238 L CA -1.244 53.542 54.840 -0.091 0.000 0.821 238 L CB 1.843 43.906 42.059 0.006 0.000 1.383 238 L HN 0.794 nan 8.230 nan 0.000 0.410 239 V N -1.885 117.895 119.914 -0.222 0.000 3.130 239 V HA 0.689 4.808 4.120 -0.002 0.000 0.310 239 V C -1.032 175.082 176.094 0.033 0.000 1.158 239 V CA -0.393 61.702 62.300 -0.342 0.000 1.029 239 V CB 1.961 33.161 31.823 -1.037 0.000 1.057 239 V HN 0.996 nan 8.190 nan 0.000 0.436 240 H N 1.704 120.715 119.070 -0.099 0.000 2.569 240 H HA 0.701 5.256 4.556 -0.002 0.000 0.357 240 H C -1.075 174.265 175.328 0.020 0.000 1.153 240 H CA -0.885 55.155 56.048 -0.014 0.000 1.193 240 H CB 2.601 32.411 29.762 0.079 0.000 1.602 240 H HN 0.596 nan 8.280 nan 0.000 0.523 241 I N 1.942 122.578 120.570 0.110 0.000 2.406 241 I HA 0.304 4.473 4.170 -0.002 0.000 0.290 241 I C -0.147 175.974 176.117 0.006 0.000 0.999 241 I CA -0.712 60.641 61.300 0.090 0.000 1.124 241 I CB 1.640 39.668 38.000 0.046 0.000 1.289 241 I HN 0.591 nan 8.210 nan 0.000 0.441 242 A N 7.983 130.818 122.820 0.025 0.000 2.302 242 A HA 0.584 4.903 4.320 -0.002 0.000 0.295 242 A C -0.254 177.294 177.584 -0.060 0.000 1.235 242 A CA -0.362 51.666 52.037 -0.015 0.000 0.876 242 A CB 0.093 19.103 19.000 0.017 0.000 1.133 242 A HN 0.689 nan 8.150 nan 0.000 0.533 243 L N 2.672 123.829 121.223 -0.110 0.000 2.397 243 L HA 0.196 4.535 4.340 -0.002 0.000 0.271 243 L C 0.678 177.509 176.870 -0.064 0.000 1.148 243 L CA -0.327 54.432 54.840 -0.135 0.000 0.825 243 L CB 0.691 42.612 42.059 -0.230 0.000 1.117 243 L HN 0.675 nan 8.230 nan 0.000 0.456 244 K N 3.101 123.475 120.400 -0.043 0.000 2.355 244 K HA 0.057 4.376 4.320 -0.002 0.000 0.270 244 K C -1.589 175.011 176.600 -0.001 0.000 1.003 244 K CA -1.304 54.975 56.287 -0.013 0.000 0.957 244 K CB 0.398 32.897 32.500 -0.002 0.000 0.939 244 K HN 0.289 nan 8.250 nan 0.000 0.482 245 P HA -0.213 nan 4.420 nan 0.000 0.216 245 P C 0.242 177.560 177.300 0.029 0.000 1.150 245 P CA 1.448 64.558 63.100 0.017 0.000 0.843 245 P CB 0.227 31.937 31.700 0.016 0.000 0.787 246 E N -0.133 120.085 120.200 0.029 0.000 2.204 246 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 246 E C 1.742 178.378 176.600 0.059 0.000 0.989 246 E CA 1.100 57.523 56.400 0.038 0.000 0.824 246 E CB -0.827 28.891 29.700 0.031 0.000 0.756 246 E HN 0.582 nan 8.360 nan 0.000 0.477 247 E N 0.678 120.919 120.200 0.069 0.000 2.474 247 E HA 0.084 4.433 4.350 -0.002 0.000 0.195 247 E C 1.620 178.340 176.600 0.201 0.000 1.039 247 E CA -0.196 56.283 56.400 0.133 0.000 0.881 247 E CB 0.109 29.891 29.700 0.137 0.000 0.970 247 E HN 0.088 nan 8.360 nan 0.000 0.486 248 R N 0.979 121.549 120.500 0.116 0.000 2.075 248 R HA -0.004 4.335 4.340 -0.002 0.000 0.232 248 R C 2.464 178.869 176.300 0.175 0.000 1.126 248 R CA 1.398 57.569 56.100 0.118 0.000 0.963 248 R CB -0.331 30.000 30.300 0.052 0.000 0.858 248 R HN 0.240 nan 8.270 nan 0.000 0.435 249 A N 1.313 124.211 122.820 0.129 0.000 1.917 249 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 249 A C 2.076 179.726 177.584 0.110 0.000 1.182 249 A CA 1.227 53.328 52.037 0.106 0.000 0.633 249 A CB -0.510 18.534 19.000 0.073 0.000 0.819 249 A HN 0.231 nan 8.150 nan 0.000 0.448 250 L N -1.737 119.553 121.223 0.112 0.000 2.127 250 L HA -0.142 4.197 4.340 -0.002 0.000 0.211 250 L C 1.961 178.799 176.870 -0.053 0.000 1.089 250 L CA 1.800 56.638 54.840 -0.002 0.000 0.757 250 L CB -0.546 41.462 42.059 -0.084 0.000 0.899 250 L HN 0.526 nan 8.230 nan 0.000 0.434 251 Y N -1.134 119.190 120.300 0.040 0.000 2.466 251 Y HA 0.120 4.669 4.550 -0.001 0.000 0.272 251 Y C 1.178 177.122 175.900 0.073 0.000 1.169 251 Y CA -0.204 57.928 58.100 0.053 0.000 1.285 251 Y CB -0.078 38.401 38.460 0.031 0.000 1.078 251 Y HN 0.021 nan 8.280 nan 0.000 0.523 252 K N 1.545 122.063 120.400 0.198 0.000 2.401 252 K HA -0.076 4.243 4.320 -0.002 0.000 0.278 252 K C 0.489 177.188 176.600 0.166 0.000 1.018 252 K CA 0.365 56.754 56.287 0.169 0.000 0.981 252 K CB 0.148 32.731 32.500 0.138 0.000 0.933 252 K HN 0.238 nan 8.250 nan 0.000 0.477 253 N N 1.869 120.691 118.700 0.203 0.000 2.782 253 N HA -0.202 4.537 4.740 -0.002 0.000 0.251 253 N C -0.359 175.276 175.510 0.208 0.000 1.101 253 N CA 1.121 54.300 53.050 0.217 0.000 0.764 253 N CB -1.462 37.125 38.487 0.167 0.000 1.122 253 N HN 0.615 nan 8.380 nan 0.000 0.561 254 I N -2.186 118.510 120.570 0.211 0.000 2.779 254 I HA 0.461 4.630 4.170 -0.002 0.000 0.285 254 I C -1.706 174.558 176.117 0.246 0.000 1.134 254 I CA -1.566 59.855 61.300 0.201 0.000 1.398 254 I CB 0.544 38.668 38.000 0.207 0.000 1.404 254 I HN -0.088 nan 8.210 nan 0.000 0.587 255 P HA 0.073 nan 4.420 nan 0.000 0.272 255 P C -0.361 177.060 177.300 0.202 0.000 1.240 255 P CA -0.313 62.966 63.100 0.298 0.000 0.791 255 P CB 0.784 32.761 31.700 0.461 0.000 0.978 256 V N 2.546 122.568 119.914 0.180 0.000 2.585 256 V HA -0.004 4.115 4.120 -0.002 0.000 0.296 256 V C 0.802 176.869 176.094 -0.045 0.000 1.035 256 V CA 0.424 62.697 62.300 -0.044 0.000 1.084 256 V CB -0.434 31.364 31.823 -0.042 0.000 0.953 256 V HN 0.313 nan 8.190 nan 0.000 0.483 257 I N 6.083 126.472 120.570 -0.302 0.000 2.330 257 I HA 0.442 4.610 4.170 -0.002 0.000 0.289 257 I C -0.458 175.582 176.117 -0.128 0.000 1.001 257 I CA -0.147 61.014 61.300 -0.232 0.000 1.193 257 I CB 0.841 38.477 38.000 -0.607 0.000 1.345 257 I HN 0.547 nan 8.210 nan 0.000 0.461 258 F N 6.738 126.684 119.950 -0.007 0.000 2.562 258 F HA 0.397 4.922 4.527 -0.002 0.000 0.319 258 F C -0.341 175.451 175.800 -0.015 0.000 1.154 258 F CA -0.609 57.392 58.000 0.002 0.000 0.931 258 F CB 1.458 40.396 39.000 -0.104 0.000 1.198 258 F HN 0.423 nan 8.300 nan 0.000 0.444 259 N N 6.768 125.537 118.700 0.115 0.000 2.399 259 N HA 0.228 4.967 4.740 -0.002 0.000 0.280 259 N C 0.617 176.150 175.510 0.040 0.000 1.008 259 N CA -0.495 52.447 53.050 -0.179 0.000 0.894 259 N CB 1.640 39.497 38.487 -1.050 0.000 1.273 259 N HN 0.870 nan 8.380 nan 0.000 0.486 260 I N 0.043 120.694 120.570 0.135 0.000 3.334 260 I HA 0.090 4.259 4.170 -0.002 0.000 0.282 260 I C 0.336 176.544 176.117 0.152 0.000 1.313 260 I CA 0.978 62.427 61.300 0.248 0.000 1.396 260 I CB 0.133 38.257 38.000 0.206 0.000 1.054 260 I HN 0.392 nan 8.210 nan 0.000 0.495 261 E N 0.559 120.753 120.200 -0.009 0.000 2.526 261 E HA 0.187 4.536 4.350 -0.002 0.000 0.208 261 E C 1.102 177.687 176.600 -0.025 0.000 0.997 261 E CA -0.197 56.205 56.400 0.002 0.000 0.961 261 E CB 0.544 30.184 29.700 -0.100 0.000 1.030 261 E HN 0.451 nan 8.360 nan 0.000 0.483 262 R N -0.535 119.926 120.500 -0.065 0.000 2.840 262 R HA 0.319 4.658 4.340 -0.002 0.000 0.173 262 R C 0.860 177.152 176.300 -0.013 0.000 0.791 262 R CA 0.981 57.062 56.100 -0.031 0.000 1.069 262 R CB 1.222 31.490 30.300 -0.052 0.000 1.537 262 R HN 0.127 nan 8.270 nan 0.000 0.609 263 G N 0.901 109.663 108.800 -0.064 0.000 2.362 263 G HA2 0.260 4.219 3.960 -0.002 0.000 0.288 263 G HA3 0.260 4.219 3.960 -0.002 0.000 0.288 263 G C -1.636 173.149 174.900 -0.192 0.000 1.305 263 G CA -0.550 44.455 45.100 -0.159 0.000 0.910 263 G HN 0.132 nan 8.290 nan 0.000 0.518 264 F N -1.512 118.213 119.950 -0.375 0.000 2.686 264 F HA 0.917 5.442 4.527 -0.002 0.000 0.311 264 F C -0.908 174.756 175.800 -0.227 0.000 1.128 264 F CA -1.624 56.065 58.000 -0.519 0.000 0.946 264 F CB 1.443 39.783 39.000 -1.099 0.000 1.336 264 F HN 1.215 nan 8.300 nan 0.000 0.457 265 F N -0.758 119.131 119.950 -0.102 0.000 2.779 265 F HA 0.882 5.407 4.527 -0.003 0.000 0.316 265 F C -2.302 173.304 175.800 -0.322 0.000 1.164 265 F CA -2.118 55.808 58.000 -0.124 0.000 0.924 265 F CB 1.336 40.314 39.000 -0.036 0.000 1.348 265 F HN 0.492 nan 8.300 nan 0.000 0.467 266 F N -0.001 120.087 119.950 0.231 0.000 2.620 266 F HA 0.465 4.992 4.527 -0.001 0.000 0.320 266 F C -0.099 175.689 175.800 -0.020 0.000 1.069 266 F CA -1.160 56.813 58.000 -0.046 0.000 0.953 266 F CB 1.792 40.549 39.000 -0.404 0.000 1.322 266 F HN 0.758 nan 8.300 nan 0.000 0.479 267 E N 2.412 122.665 120.200 0.088 0.000 2.459 267 E HA 0.105 4.454 4.350 -0.002 0.000 0.264 267 E C -2.595 173.953 176.600 -0.087 0.000 1.055 267 E CA -1.498 54.942 56.400 0.067 0.000 0.957 267 E CB -0.141 29.633 29.700 0.124 0.000 0.952 267 E HN 0.100 nan 8.360 nan 0.000 0.448 268 P HA -0.058 nan 4.420 nan 0.000 0.268 268 P C -0.478 176.740 177.300 -0.137 0.000 1.205 268 P CA 0.033 63.063 63.100 -0.118 0.000 0.771 268 P CB 0.487 32.138 31.700 -0.082 0.000 0.858 269 D N 2.283 122.569 120.400 -0.190 0.000 2.368 269 D HA -0.030 4.609 4.640 -0.002 0.000 0.240 269 D C 0.828 177.126 176.300 -0.003 0.000 1.169 269 D CA -0.009 53.921 54.000 -0.116 0.000 0.906 269 D CB 0.761 41.471 40.800 -0.149 0.000 1.187 269 D HN 0.239 nan 8.370 nan 0.000 0.435 270 E N 1.005 121.253 120.200 0.079 0.000 2.072 270 E HA -0.126 4.223 4.350 -0.002 0.000 0.190 270 E C 1.746 178.379 176.600 0.055 0.000 0.982 270 E CA 0.801 57.251 56.400 0.083 0.000 0.803 270 E CB -0.080 29.693 29.700 0.121 0.000 0.755 270 E HN 0.642 nan 8.360 nan 0.000 0.453 271 E N 0.405 120.641 120.200 0.059 0.000 2.038 271 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 271 E C 1.653 178.264 176.600 0.019 0.000 1.000 271 E CA 1.188 57.611 56.400 0.039 0.000 0.803 271 E CB 0.075 29.800 29.700 0.043 0.000 0.750 271 E HN 0.053 nan 8.360 nan 0.000 0.448 272 R N -1.702 118.801 120.500 0.005 0.000 2.509 272 R HA 0.172 4.511 4.340 -0.002 0.000 0.297 272 R C 0.581 176.871 176.300 -0.018 0.000 0.951 272 R CA 0.425 56.523 56.100 -0.004 0.000 1.103 272 R CB 1.494 31.794 30.300 -0.001 0.000 1.283 272 R HN 0.218 nan 8.270 nan 0.000 0.534 273 G N 2.208 110.991 108.800 -0.028 0.000 2.249 273 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.273 273 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.273 273 G C -0.352 174.492 174.900 -0.093 0.000 1.036 273 G CA 0.292 45.362 45.100 -0.049 0.000 0.824 273 G HN 0.378 nan 8.290 nan 0.000 0.504 274 E N -0.623 119.509 120.200 -0.115 0.000 2.200 274 E HA 0.490 4.839 4.350 -0.002 0.000 0.283 274 E C 0.543 176.991 176.600 -0.253 0.000 1.015 274 E CA -0.667 55.640 56.400 -0.155 0.000 0.819 274 E CB 1.200 30.826 29.700 -0.123 0.000 1.081 274 E HN 0.383 nan 8.360 nan 0.000 0.397 275 I N 3.569 124.013 120.570 -0.210 0.000 2.352 275 I HA 0.104 4.273 4.170 -0.002 0.000 0.290 275 I C 0.447 176.450 176.117 -0.191 0.000 1.036 275 I CA -0.237 60.952 61.300 -0.185 0.000 1.336 275 I CB 0.627 38.528 38.000 -0.164 0.000 1.407 275 I HN 0.253 nan 8.210 nan 0.000 0.497 276 K N 7.484 127.765 120.400 -0.199 0.000 2.234 276 K HA 0.575 4.894 4.320 -0.002 0.000 0.282 276 K C -1.119 175.545 176.600 0.106 0.000 1.039 276 K CA -0.386 55.843 56.287 -0.098 0.000 0.928 276 K CB 0.770 33.152 32.500 -0.196 0.000 1.039 276 K HN 0.486 nan 8.250 nan 0.000 0.470 277 I N 3.870 124.442 120.570 0.003 0.000 2.498 277 I HA 0.278 4.447 4.170 -0.002 0.000 0.290 277 I C -0.939 175.023 176.117 -0.258 0.000 1.032 277 I CA -0.720 60.533 61.300 -0.078 0.000 1.073 277 I CB 2.001 39.949 38.000 -0.088 0.000 1.251 277 I HN 0.570 nan 8.210 nan 0.000 0.426 278 C N 3.736 122.695 119.300 -0.568 0.000 2.379 278 C HA 0.430 4.889 4.460 -0.002 0.000 0.323 278 C C -0.591 174.098 174.990 -0.501 0.000 1.262 278 C CA -0.816 57.815 59.018 -0.644 0.000 1.581 278 C CB 1.035 28.078 27.740 -1.163 0.000 2.221 278 C HN 0.754 nan 8.230 nan 0.000 0.497 279 D N 1.859 122.134 120.400 -0.209 0.000 2.317 279 D HA 0.174 4.813 4.640 -0.002 0.000 0.252 279 D C -0.229 176.049 176.300 -0.036 0.000 1.174 279 D CA -0.003 53.962 54.000 -0.059 0.000 0.866 279 D CB 0.980 41.826 40.800 0.075 0.000 1.127 279 D HN 0.529 nan 8.370 nan 0.000 0.467 280 E N 1.888 122.069 120.200 -0.032 0.000 2.331 280 E HA 0.311 4.660 4.350 -0.002 0.000 0.272 280 E C -0.884 175.781 176.600 0.108 0.000 1.036 280 E CA -0.052 56.349 56.400 0.002 0.000 0.864 280 E CB 0.439 30.182 29.700 0.071 0.000 1.035 280 E HN 0.707 nan 8.360 nan 0.000 0.408 281 H N 0.302 119.502 119.070 0.217 0.000 2.950 281 H HA 0.322 4.877 4.556 -0.002 0.000 0.307 281 H C -2.600 172.873 175.328 0.241 0.000 1.403 281 H CA -1.656 54.470 56.048 0.130 0.000 1.145 281 H CB 0.700 30.444 29.762 -0.031 0.000 1.844 281 H HN 0.235 nan 8.280 nan 0.000 0.515 282 P HA 0.193 nan 4.420 nan 0.000 0.242 282 P C 0.136 177.539 177.300 0.172 0.000 1.197 282 P CA 1.615 64.846 63.100 0.218 0.000 0.765 282 P CB 0.087 31.805 31.700 0.029 0.000 0.936 283 G N -1.263 107.556 108.800 0.033 0.000 2.587 283 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.686 283 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.686 283 G C -1.584 172.837 174.900 -0.798 0.000 1.236 283 G CA -1.083 43.538 45.100 -0.798 0.000 0.820 283 G HN -0.038 nan 8.290 nan 0.000 0.645 284 Y N 0.891 120.667 120.300 -0.873 0.000 2.341 284 Y HA 0.634 5.183 4.550 -0.002 0.000 0.337 284 Y C 1.422 176.947 175.900 -0.625 0.000 1.014 284 Y CA 0.219 57.783 58.100 -0.893 0.000 1.111 284 Y CB 2.040 39.496 38.460 -1.674 0.000 1.194 284 Y HN 0.885 nan 8.280 nan 0.000 0.462 285 T N -0.556 113.899 114.554 -0.165 0.000 2.897 285 T HA 0.533 4.882 4.350 -0.002 0.000 0.278 285 T C -0.419 174.493 174.700 0.352 0.000 0.981 285 T CA -0.666 61.500 62.100 0.111 0.000 0.973 285 T CB 1.811 70.724 68.868 0.074 0.000 1.092 285 T HN 0.572 nan 8.240 nan 0.000 0.543 289 Q N 1.908 121.671 119.800 -0.062 0.000 2.278 289 Q HA 0.686 5.025 4.340 -0.002 0.000 0.257 289 Q C 0.068 176.053 176.000 -0.026 0.000 0.928 289 Q CA -0.283 55.494 55.803 -0.044 0.000 0.932 289 Q CB 1.626 30.337 28.738 -0.045 0.000 1.221 289 Q HN 1.027 nan 8.270 nan 0.000 0.434 290 S N 1.733 117.422 115.700 -0.018 0.000 2.655 290 S HA 0.244 4.713 4.470 -0.002 0.000 0.265 290 S C 0.994 175.591 174.600 -0.006 0.000 1.240 290 S CA -0.097 58.097 58.200 -0.010 0.000 0.986 290 S CB 1.183 64.379 63.200 -0.005 0.000 0.985 290 S HN 0.836 nan 8.310 nan 0.000 0.562 291 A N 0.680 123.497 122.820 -0.004 0.000 2.024 291 A HA -0.147 4.172 4.320 -0.002 0.000 0.220 291 A C 1.413 178.998 177.584 0.003 0.000 1.164 291 A CA 1.898 53.934 52.037 -0.001 0.000 0.643 291 A CB -0.922 18.077 19.000 -0.001 0.000 0.806 291 A HN 0.820 nan 8.150 nan 0.000 0.451 292 D N -1.239 119.164 120.400 0.006 0.000 2.178 292 D HA 0.198 4.837 4.640 -0.002 0.000 0.201 292 D C 1.510 177.818 176.300 0.014 0.000 0.980 292 D CA 1.680 55.687 54.000 0.012 0.000 0.842 292 D CB -0.169 40.642 40.800 0.019 0.000 0.948 292 D HN 0.657 nan 8.370 nan 0.000 0.472 293 G N -0.359 108.446 108.800 0.010 0.000 2.157 293 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.239 293 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.239 293 G C 0.622 175.533 174.900 0.018 0.000 0.982 293 G CA 0.472 45.578 45.100 0.010 0.000 0.650 293 G HN 0.477 nan 8.290 nan 0.000 0.527 298 I N 5.699 126.261 120.570 -0.012 0.000 2.354 298 I HA 0.434 4.602 4.170 -0.002 0.000 0.286 298 I C -2.295 173.639 176.117 -0.305 0.000 1.007 298 I CA -2.355 58.873 61.300 -0.120 0.000 1.167 298 I CB 1.049 39.026 38.000 -0.038 0.000 1.320 298 I HN 0.376 nan 8.210 nan 0.000 0.458 299 P HA 0.366 nan 4.420 nan 0.000 0.272 299 P C -0.918 176.002 177.300 -0.633 0.000 1.223 299 P CA 0.107 62.285 63.100 -1.537 0.000 0.784 299 P CB 0.493 31.313 31.700 -1.466 0.000 0.923 300 F N -2.330 117.250 119.950 -0.616 0.000 2.645 300 F HA 0.552 5.078 4.527 -0.002 0.000 0.310 300 F C -0.554 175.227 175.800 -0.032 0.000 1.102 300 F CA -1.515 56.351 58.000 -0.224 0.000 0.952 300 F CB 1.337 40.242 39.000 -0.160 0.000 1.326 300 F HN 0.208 nan 8.300 nan 0.000 0.456 301 E N 2.219 122.487 120.200 0.113 0.000 2.289 301 E HA 0.378 4.727 4.350 -0.002 0.000 0.278 301 E C -1.371 175.281 176.600 0.085 0.000 1.032 301 E CA -0.543 55.901 56.400 0.073 0.000 0.854 301 E CB 1.155 30.922 29.700 0.110 0.000 1.046 301 E HN 0.704 nan 8.360 nan 0.000 0.409 302 K N 2.489 122.875 120.400 -0.023 0.000 2.588 302 K HA 0.213 4.532 4.320 -0.002 0.000 0.250 302 K C -1.265 175.287 176.600 -0.081 0.000 0.972 302 K CA -0.415 55.813 56.287 -0.097 0.000 0.821 302 K CB 1.563 33.902 32.500 -0.268 0.000 1.249 302 K HN 0.364 nan 8.250 nan 0.000 0.442 303 T N 4.071 118.600 114.554 -0.042 0.000 3.256 303 T HA 0.239 4.588 4.350 -0.002 0.000 0.237 303 T C -0.567 174.063 174.700 -0.115 0.000 0.908 303 T CA -0.353 61.707 62.100 -0.068 0.000 0.966 303 T CB -0.124 68.827 68.868 0.138 0.000 1.134 303 T HN 0.349 nan 8.240 nan 0.000 0.573 304 Q N 1.044 120.802 119.800 -0.070 0.000 2.590 304 Q HA 0.603 4.942 4.340 -0.002 0.000 0.295 304 Q C -0.729 175.414 176.000 0.238 0.000 0.973 304 Q CA -0.850 54.995 55.803 0.070 0.000 0.768 304 Q CB 2.445 31.283 28.738 0.166 0.000 1.479 304 Q HN 0.527 nan 8.270 nan 0.000 0.419 305 I N -2.679 118.051 120.570 0.267 0.000 2.892 305 I HA 0.692 4.861 4.170 -0.002 0.000 0.306 305 I C -2.609 173.502 176.117 -0.010 0.000 1.078 305 I CA -2.791 58.612 61.300 0.173 0.000 1.032 305 I CB 2.279 40.286 38.000 0.011 0.000 1.229 305 I HN 0.166 nan 8.210 nan 0.000 0.435 306 P HA 0.076 nan 4.420 nan 0.000 0.267 306 P C 0.037 177.181 177.300 -0.261 0.000 1.200 306 P CA -0.244 62.435 63.100 -0.701 0.000 0.772 306 P CB 0.508 31.780 31.700 -0.714 0.000 0.855 307 K N 2.779 123.057 120.400 -0.203 0.000 2.152 307 K HA -0.202 4.117 4.320 -0.002 0.000 0.206 307 K C 1.702 178.271 176.600 -0.051 0.000 1.048 307 K CA 1.878 58.123 56.287 -0.069 0.000 0.933 307 K CB -0.239 32.230 32.500 -0.051 0.000 0.721 307 K HN 0.671 nan 8.250 nan 0.000 0.447 308 E N 0.597 120.745 120.200 -0.087 0.000 2.153 308 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 308 E C 1.967 178.554 176.600 -0.021 0.000 0.988 308 E CA 1.180 57.549 56.400 -0.052 0.000 0.811 308 E CB -0.245 29.416 29.700 -0.064 0.000 0.746 308 E HN 0.183 nan 8.360 nan 0.000 0.466 309 A N 1.657 124.462 122.820 -0.025 0.000 1.898 309 A HA -0.242 4.077 4.320 -0.002 0.000 0.216 309 A C 2.209 179.829 177.584 0.060 0.000 1.181 309 A CA 1.528 53.579 52.037 0.024 0.000 0.620 309 A CB -0.637 18.376 19.000 0.022 0.000 0.819 309 A HN 0.451 nan 8.150 nan 0.000 0.442 310 E N -0.472 119.784 120.200 0.093 0.000 2.070 310 E HA -0.209 4.140 4.350 -0.002 0.000 0.197 310 E C 1.907 178.600 176.600 0.155 0.000 1.004 310 E CA 1.903 58.437 56.400 0.223 0.000 0.805 310 E CB -0.270 29.581 29.700 0.253 0.000 0.744 310 E HN 0.533 nan 8.360 nan 0.000 0.451 311 T N 0.578 115.175 114.554 0.072 0.000 2.720 311 T HA -0.142 4.207 4.350 -0.002 0.000 0.268 311 T C 1.832 176.562 174.700 0.050 0.000 1.037 311 T CA 1.479 63.605 62.100 0.043 0.000 1.144 311 T CB -0.215 68.660 68.868 0.013 0.000 0.864 311 T HN 0.226 nan 8.240 nan 0.000 0.444 312 R N 0.326 120.856 120.500 0.051 0.000 2.092 312 R HA -0.008 4.330 4.340 -0.002 0.000 0.231 312 R C 2.532 178.868 176.300 0.061 0.000 1.119 312 R CA 0.865 56.997 56.100 0.053 0.000 0.970 312 R CB -0.708 29.628 30.300 0.061 0.000 0.864 312 R HN 0.243 nan 8.270 nan 0.000 0.440 313 V N 1.271 121.229 119.914 0.072 0.000 2.295 313 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 313 V C 2.305 178.454 176.094 0.091 0.000 1.049 313 V CA 1.804 64.142 62.300 0.064 0.000 1.024 313 V CB -0.460 31.393 31.823 0.050 0.000 0.648 313 V HN 0.323 nan 8.190 nan 0.000 0.447 314 R N -0.003 120.570 120.500 0.121 0.000 2.115 314 R HA -0.039 4.300 4.340 -0.002 0.000 0.230 314 R C 2.397 178.716 176.300 0.031 0.000 1.111 314 R CA 1.240 57.385 56.100 0.076 0.000 0.976 314 R CB -0.527 29.805 30.300 0.053 0.000 0.870 314 R HN 0.540 nan 8.270 nan 0.000 0.445 315 A N 1.643 124.485 122.820 0.036 0.000 1.902 315 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 315 A C 2.119 179.724 177.584 0.035 0.000 1.181 315 A CA 1.070 53.123 52.037 0.027 0.000 0.623 315 A CB -0.446 18.575 19.000 0.034 0.000 0.818 315 A HN 0.249 nan 8.150 nan 0.000 0.443 316 L N -0.131 121.129 121.223 0.061 0.000 2.012 316 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 316 L C 2.234 179.131 176.870 0.046 0.000 1.073 316 L CA 1.825 56.727 54.840 0.103 0.000 0.748 316 L CB -0.564 41.567 42.059 0.120 0.000 0.891 316 L HN 0.388 nan 8.230 nan 0.000 0.431 317 L N -0.522 120.702 121.223 0.001 0.000 2.083 317 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 317 L C 2.616 179.419 176.870 -0.112 0.000 1.083 317 L CA 1.538 56.333 54.840 -0.076 0.000 0.752 317 L CB -0.585 41.435 42.059 -0.066 0.000 0.899 317 L HN 0.287 nan 8.230 nan 0.000 0.433 318 K N 0.677 121.030 120.400 -0.079 0.000 2.103 318 K HA -0.196 4.123 4.320 -0.002 0.000 0.207 318 K C 1.808 178.304 176.600 -0.174 0.000 1.048 318 K CA 1.412 57.639 56.287 -0.100 0.000 0.930 318 K CB 0.023 32.486 32.500 -0.062 0.000 0.716 318 K HN 0.323 nan 8.250 nan 0.000 0.444 319 E N -0.255 119.821 120.200 -0.207 0.000 2.427 319 E HA -0.026 4.323 4.350 -0.002 0.000 0.196 319 E C 0.231 176.313 176.600 -0.862 0.000 1.028 319 E CA 0.900 57.064 56.400 -0.393 0.000 0.864 319 E CB 0.305 29.875 29.700 -0.217 0.000 0.813 319 E HN 0.477 nan 8.360 nan 0.000 0.514 323 Q N 1.359 121.136 119.800 -0.038 0.000 2.364 323 Q HA -0.015 4.324 4.340 -0.002 0.000 0.209 323 Q C 1.264 177.252 176.000 -0.021 0.000 0.977 323 Q CA 1.201 56.994 55.803 -0.015 0.000 0.885 323 Q CB -0.347 28.400 28.738 0.015 0.000 0.941 323 Q HN 0.468 nan 8.270 nan 0.000 0.464 324 L N -0.077 121.122 121.223 -0.040 0.000 2.640 324 L HA 0.318 4.657 4.340 -0.002 0.000 0.230 324 L C 2.168 179.009 176.870 -0.048 0.000 1.123 324 L CA 0.351 55.158 54.840 -0.055 0.000 0.900 324 L CB -0.112 41.890 42.059 -0.095 0.000 1.146 324 L HN 0.132 nan 8.230 nan 0.000 0.484 325 A N -0.210 122.580 122.820 -0.050 0.000 2.067 325 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 325 A C 1.484 179.042 177.584 -0.044 0.000 1.158 325 A CA 1.416 53.430 52.037 -0.038 0.000 0.661 325 A CB -0.158 18.814 19.000 -0.046 0.000 0.801 325 A HN 0.296 nan 8.150 nan 0.000 0.452 326 D N -0.790 119.575 120.400 -0.059 0.000 2.398 326 D HA 0.073 4.712 4.640 -0.002 0.000 0.210 326 D C 0.101 176.337 176.300 -0.107 0.000 1.094 326 D CA -0.077 53.872 54.000 -0.086 0.000 0.839 326 D CB 0.099 40.858 40.800 -0.068 0.000 0.963 326 D HN 0.177 nan 8.370 nan 0.000 0.506 327 R N 2.372 122.823 120.500 -0.082 0.000 2.570 327 R HA 0.156 4.495 4.340 -0.002 0.000 0.277 327 R C -2.122 174.095 176.300 -0.139 0.000 1.039 327 R CA -1.135 54.921 56.100 -0.074 0.000 1.065 327 R CB -0.416 29.866 30.300 -0.031 0.000 0.964 327 R HN 0.076 nan 8.270 nan 0.000 0.428 328 P HA 0.048 nan 4.420 nan 0.000 0.269 328 P C -0.510 176.775 177.300 -0.026 0.000 1.209 328 P CA -0.042 62.953 63.100 -0.176 0.000 0.776 328 P CB 0.330 31.981 31.700 -0.082 0.000 0.876 329 F N 0.737 120.686 119.950 -0.002 0.000 2.471 329 F HA 0.076 4.602 4.527 -0.002 0.000 0.353 329 F C 1.973 177.792 175.800 0.032 0.000 1.113 329 F CA -0.463 57.544 58.000 0.012 0.000 1.262 329 F CB -0.101 38.898 39.000 -0.003 0.000 1.146 329 F HN 0.323 nan 8.300 nan 0.000 0.578 330 S N 1.500 117.363 115.700 0.271 0.000 2.503 330 S HA 0.231 4.700 4.470 -0.002 0.000 0.217 330 S C -0.192 174.548 174.600 0.233 0.000 0.999 330 S CA 0.012 58.330 58.200 0.197 0.000 0.914 330 S CB -0.111 63.187 63.200 0.164 0.000 0.782 330 S HN 0.459 nan 8.310 nan 0.000 0.520 331 F N 0.520 120.469 119.950 -0.002 0.000 2.688 331 F HA 0.663 5.189 4.527 -0.002 0.000 0.308 331 F C -1.629 174.065 175.800 -0.176 0.000 1.117 331 F CA -0.695 57.210 58.000 -0.159 0.000 0.976 331 F CB 1.113 39.861 39.000 -0.420 0.000 1.291 331 F HN 0.160 nan 8.300 nan 0.000 0.439 332 A N 4.854 127.045 122.820 -1.049 0.000 2.547 332 A HA 0.907 5.226 4.320 -0.002 0.000 0.297 332 A C -1.525 175.514 177.584 -0.909 0.000 1.056 332 A CA -0.606 50.963 52.037 -0.780 0.000 0.688 332 A CB 2.021 20.838 19.000 -0.305 0.000 1.282 332 A HN 1.149 nan 8.150 nan 0.000 0.400 333 R N 1.069 121.228 120.500 -0.567 0.000 2.716 333 R HA 0.738 5.077 4.340 -0.002 0.000 0.271 333 R C -1.080 175.147 176.300 -0.123 0.000 1.028 333 R CA -0.779 55.131 56.100 -0.317 0.000 0.883 333 R CB 0.833 30.961 30.300 -0.287 0.000 1.250 333 R HN 1.179 nan 8.270 nan 0.000 0.465 334 I N -0.786 119.740 120.570 -0.073 0.000 2.577 334 I HA 0.662 4.831 4.170 -0.002 0.000 0.300 334 I C -0.555 175.522 176.117 -0.066 0.000 0.990 334 I CA -0.841 60.409 61.300 -0.084 0.000 1.283 334 I CB 1.711 39.603 38.000 -0.180 0.000 1.411 334 I HN 0.678 nan 8.210 nan 0.000 0.515 335 C N 5.864 125.116 119.300 -0.080 0.000 2.551 335 C HA 0.643 5.102 4.460 -0.002 0.000 0.332 335 C C -1.310 173.709 174.990 0.048 0.000 1.139 335 C CA -0.395 58.659 59.018 0.060 0.000 1.328 335 C CB 0.351 28.168 27.740 0.129 0.000 1.903 335 C HN 0.909 nan 8.230 nan 0.000 0.459 336 W N 4.437 125.807 121.300 0.118 0.000 2.551 336 W HA 0.732 5.391 4.660 -0.001 0.000 0.330 336 W C 0.434 177.048 176.519 0.158 0.000 1.063 336 W CA -0.217 57.208 57.345 0.133 0.000 1.222 336 W CB 1.635 31.114 29.460 0.031 0.000 1.349 336 W HN 0.932 nan 8.180 nan 0.000 0.536 337 C N 1.550 121.140 119.300 0.484 0.000 3.312 337 C HA 0.951 5.410 4.460 -0.002 0.000 0.368 337 C C -0.972 174.198 174.990 0.301 0.000 2.465 337 C CA -0.477 58.727 59.018 0.310 0.000 1.359 337 C CB 0.933 28.816 27.740 0.238 0.000 2.896 337 C HN 0.755 nan 8.230 nan 0.000 0.470 338 A N 1.961 124.886 122.820 0.175 0.000 2.437 338 A HA 0.629 4.948 4.320 -0.002 0.000 0.293 338 A C -1.846 175.809 177.584 0.119 0.000 1.038 338 A CA -0.248 51.875 52.037 0.144 0.000 0.708 338 A CB 0.870 19.893 19.000 0.039 0.000 1.251 338 A HN 0.771 nan 8.150 nan 0.000 0.409 339 D N 2.648 123.149 120.400 0.169 0.000 2.198 339 D HA 0.470 5.109 4.640 -0.002 0.000 0.245 339 D C 0.828 177.193 176.300 0.108 0.000 1.079 339 D CA 0.355 54.442 54.000 0.146 0.000 0.854 339 D CB 1.856 42.771 40.800 0.191 0.000 1.148 339 D HN 0.684 nan 8.370 nan 0.000 0.456 340 T N -1.574 113.022 114.554 0.071 0.000 2.754 340 T HA 0.368 4.717 4.350 -0.002 0.000 0.286 340 T C 1.396 176.107 174.700 0.018 0.000 0.997 340 T CA -0.549 61.573 62.100 0.037 0.000 0.982 340 T CB 1.139 70.022 68.868 0.025 0.000 1.027 340 T HN 0.263 nan 8.240 nan 0.000 0.529 341 A N 1.338 124.144 122.820 -0.024 0.000 2.070 341 A HA -0.038 4.281 4.320 -0.002 0.000 0.220 341 A C 1.786 179.348 177.584 -0.036 0.000 1.159 341 A CA 1.403 53.410 52.037 -0.051 0.000 0.656 341 A CB -0.830 18.112 19.000 -0.096 0.000 0.800 341 A HN 0.948 nan 8.150 nan 0.000 0.453 342 N N -2.560 116.122 118.700 -0.031 0.000 2.194 342 N HA 0.074 4.813 4.740 -0.002 0.000 0.231 342 N C 0.223 175.713 175.510 -0.032 0.000 1.247 342 N CA 0.035 53.068 53.050 -0.029 0.000 0.884 342 N CB -0.170 38.294 38.487 -0.039 0.000 1.146 342 N HN 0.370 nan 8.380 nan 0.000 0.516 343 R N -0.315 120.170 120.500 -0.025 0.000 3.758 343 R HA -0.133 4.206 4.340 -0.002 0.000 0.299 343 R C -0.915 175.309 176.300 -0.127 0.000 1.182 343 R CA 0.956 57.028 56.100 -0.046 0.000 0.809 343 R CB -1.395 28.864 30.300 -0.067 0.000 1.249 343 R HN 0.389 nan 8.270 nan 0.000 0.497 344 E N 0.307 120.435 120.200 -0.120 0.000 2.283 344 E HA 0.248 4.597 4.350 -0.002 0.000 0.271 344 E C 0.367 176.942 176.600 -0.042 0.000 1.031 344 E CA -0.456 55.806 56.400 -0.230 0.000 0.868 344 E CB 0.377 29.977 29.700 -0.168 0.000 1.094 344 E HN -0.115 nan 8.360 nan 0.000 0.401 345 F N 0.738 120.712 119.950 0.039 0.000 2.440 345 F HA 0.144 4.670 4.527 -0.002 0.000 0.323 345 F C 0.778 176.649 175.800 0.118 0.000 1.192 345 F CA -0.825 57.249 58.000 0.125 0.000 1.252 345 F CB -0.045 39.068 39.000 0.189 0.000 1.214 345 F HN 0.158 nan 8.300 nan 0.000 0.578 346 L N 3.704 125.171 121.223 0.407 0.000 2.384 346 L HA 0.539 4.878 4.340 -0.002 0.000 0.261 346 L C -1.112 175.978 176.870 0.366 0.000 1.024 346 L CA -0.183 54.844 54.840 0.312 0.000 0.899 346 L CB -0.025 42.194 42.059 0.268 0.000 1.243 346 L HN 0.443 nan 8.230 nan 0.000 0.449 347 I N 4.251 125.004 120.570 0.305 0.000 2.476 347 I HA 0.521 4.690 4.170 -0.002 0.000 0.281 347 I C -1.078 175.185 176.117 0.244 0.000 1.040 347 I CA -0.246 61.212 61.300 0.263 0.000 1.094 347 I CB 1.700 39.801 38.000 0.168 0.000 1.219 347 I HN 0.443 nan 8.210 nan 0.000 0.450 348 D N 4.306 124.860 120.400 0.256 0.000 2.694 348 D HA 0.291 4.930 4.640 -0.002 0.000 0.260 348 D C -0.944 175.450 176.300 0.156 0.000 1.250 348 D CA -0.692 53.450 54.000 0.237 0.000 0.763 348 D CB 2.197 43.179 40.800 0.304 0.000 1.311 348 D HN 0.195 nan 8.370 nan 0.000 0.420 349 R N 1.039 121.586 120.500 0.078 0.000 2.594 349 R HA 0.154 4.493 4.340 -0.002 0.000 0.272 349 R C 0.575 176.847 176.300 -0.046 0.000 1.074 349 R CA -0.407 55.685 56.100 -0.014 0.000 1.105 349 R CB 0.209 30.467 30.300 -0.071 0.000 1.008 349 R HN 0.454 nan 8.270 nan 0.000 0.472 350 H N 4.862 123.810 119.070 -0.203 0.000 2.848 350 H HA 0.022 4.577 4.556 -0.002 0.000 0.341 350 H C -1.351 173.717 175.328 -0.433 0.000 1.060 350 H CA -1.309 54.465 56.048 -0.456 0.000 1.444 350 H CB 1.300 30.823 29.762 -0.399 0.000 1.446 350 H HN 0.346 nan 8.280 nan 0.000 0.583 351 P HA -0.130 nan 4.420 nan 0.000 0.220 351 P C 1.097 178.241 177.300 -0.260 0.000 1.148 351 P CA 1.189 64.006 63.100 -0.470 0.000 0.803 351 P CB 0.446 31.810 31.700 -0.561 0.000 0.782 352 Q N -1.639 118.038 119.800 -0.206 0.000 2.511 352 Q HA 0.031 4.370 4.340 -0.002 0.000 0.236 352 Q C 0.045 176.021 176.000 -0.039 0.000 0.893 352 Q CA 0.027 55.738 55.803 -0.154 0.000 0.947 352 Q CB 0.366 28.916 28.738 -0.315 0.000 1.110 352 Q HN 0.079 nan 8.270 nan 0.000 0.591 353 Y N 1.917 122.282 120.300 0.108 0.000 2.616 353 Y HA 0.076 4.625 4.550 -0.002 0.000 0.350 353 Y C 1.198 177.084 175.900 -0.025 0.000 1.119 353 Y CA -0.294 57.763 58.100 -0.073 0.000 1.467 353 Y CB -0.384 37.871 38.460 -0.342 0.000 1.287 353 Y HN 0.299 nan 8.280 nan 0.000 0.504 354 H N 0.922 120.029 119.070 0.061 0.000 2.394 354 H HA -0.166 4.389 4.556 -0.002 0.000 0.297 354 H C 0.849 176.154 175.328 -0.039 0.000 1.113 354 H CA 2.150 58.197 56.048 -0.001 0.000 1.277 354 H CB 0.418 30.178 29.762 -0.003 0.000 1.370 354 H HN 0.516 nan 8.280 nan 0.000 0.506 355 S N 0.349 116.028 115.700 -0.035 0.000 2.556 355 S HA 0.108 4.577 4.470 -0.002 0.000 0.216 355 S C 0.421 174.892 174.600 -0.215 0.000 0.970 355 S CA -0.389 57.729 58.200 -0.138 0.000 0.912 355 S CB 0.316 63.494 63.200 -0.036 0.000 0.790 355 S HN 0.193 nan 8.310 nan 0.000 0.504 356 L N 2.438 123.563 121.223 -0.163 0.000 2.289 356 L HA 0.539 4.878 4.340 -0.002 0.000 0.285 356 L C -0.891 175.876 176.870 -0.172 0.000 1.049 356 L CA -0.266 54.472 54.840 -0.170 0.000 0.804 356 L CB 1.242 43.245 42.059 -0.094 0.000 1.195 356 L HN -0.108 nan 8.230 nan 0.000 0.428 357 V N 5.814 125.580 119.914 -0.248 0.000 2.540 357 V HA 0.444 4.563 4.120 -0.002 0.000 0.302 357 V C -0.450 175.681 176.094 0.062 0.000 1.035 357 V CA -0.844 61.355 62.300 -0.168 0.000 0.873 357 V CB 1.709 33.252 31.823 -0.467 0.000 0.992 357 V HN 0.467 nan 8.190 nan 0.000 0.428 358 L N 3.904 125.248 121.223 0.202 0.000 2.292 358 L HA 0.698 5.037 4.340 -0.002 0.000 0.284 358 L C 0.783 177.868 176.870 0.358 0.000 1.065 358 L CA 0.251 55.302 54.840 0.352 0.000 0.806 358 L CB 1.135 43.492 42.059 0.497 0.000 1.175 358 L HN 0.847 nan 8.230 nan 0.000 0.431 359 G N 2.591 111.625 108.800 0.391 0.000 3.712 359 G HA2 0.545 4.504 3.960 -0.002 0.000 0.327 359 G HA3 0.545 4.504 3.960 -0.002 0.000 0.327 359 G C -0.209 175.001 174.900 0.516 0.000 1.566 359 G CA -0.192 45.166 45.100 0.430 0.000 0.953 359 G HN 0.830 nan 8.290 nan 0.000 0.488 360 C N -1.341 118.230 119.300 0.452 0.000 3.214 360 C HA 0.897 5.356 4.460 -0.002 0.000 0.378 360 C C 1.311 176.362 174.990 0.102 0.000 2.231 360 C CA -0.110 59.011 59.018 0.171 0.000 1.192 360 C CB 1.225 29.034 27.740 0.113 0.000 2.621 360 C HN 2.135 nan 8.230 nan 0.000 0.433 361 G N 0.252 109.024 108.800 -0.047 0.000 2.295 361 G HA2 0.138 4.097 3.960 -0.002 0.000 0.287 361 G HA3 0.138 4.097 3.960 -0.002 0.000 0.287 361 G C 0.916 175.830 174.900 0.024 0.000 1.055 361 G CA 0.871 45.976 45.100 0.008 0.000 0.922 361 G HN 2.160 nan 8.290 nan 0.000 0.503 362 A N -0.275 122.331 122.820 -0.357 0.000 2.178 362 A HA 0.398 4.717 4.320 -0.002 0.000 0.218 362 A C 2.094 179.689 177.584 0.017 0.000 1.157 362 A CA 1.733 53.486 52.037 -0.474 0.000 0.689 362 A CB -0.266 18.075 19.000 -1.098 0.000 0.787 362 A HN 1.831 nan 8.150 nan 0.000 0.465 363 S N -2.620 113.099 115.700 0.031 0.000 3.641 363 S HA -0.126 4.343 4.470 -0.002 0.000 0.346 363 S C 1.219 175.814 174.600 -0.009 0.000 1.074 363 S CA 1.099 59.340 58.200 0.068 0.000 1.026 363 S CB -2.113 61.136 63.200 0.081 0.000 0.908 363 S HN 2.401 nan 8.310 nan 0.000 0.479 364 G N 1.353 110.137 108.800 -0.026 0.000 2.225 364 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.267 364 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.267 364 G C 0.204 175.026 174.900 -0.129 0.000 1.024 364 G CA 0.854 45.855 45.100 -0.165 0.000 0.784 364 G HN 1.243 nan 8.290 nan 0.000 0.507 365 R N -1.838 118.670 120.500 0.013 0.000 2.534 365 R HA 0.387 4.726 4.340 -0.002 0.000 0.438 365 R C 1.313 177.844 176.300 0.385 0.000 0.913 365 R CA 0.462 56.636 56.100 0.124 0.000 1.130 365 R CB -0.064 30.189 30.300 -0.077 0.000 1.611 365 R HN 0.459 nan 8.270 nan 0.000 0.571 366 G N 0.213 109.192 108.800 0.298 0.000 2.939 366 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.210 366 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.210 366 G C 0.679 175.926 174.900 0.578 0.000 1.160 366 G CA -0.266 45.108 45.100 0.456 0.000 0.770 366 G HN 0.250 nan 8.290 nan 0.000 0.543 367 F N 2.802 122.937 119.950 0.308 0.000 2.146 367 F HA -0.049 4.476 4.527 -0.002 0.000 0.298 367 F C 2.751 178.739 175.800 0.314 0.000 1.096 367 F CA 1.786 59.960 58.000 0.291 0.000 1.275 367 F CB 0.130 39.250 39.000 0.201 0.000 1.008 367 F HN 0.217 nan 8.300 nan 0.000 0.480 368 K N -0.852 119.668 120.400 0.201 0.000 2.360 368 K HA -0.232 4.087 4.320 -0.002 0.000 0.201 368 K C 1.118 177.624 176.600 -0.157 0.000 1.046 368 K CA 1.788 58.085 56.287 0.017 0.000 0.940 368 K CB -1.040 31.344 32.500 -0.193 0.000 0.748 368 K HN 0.393 nan 8.250 nan 0.000 0.465 369 Y N 0.908 121.219 120.300 0.017 0.000 2.471 369 Y HA 0.069 4.618 4.550 -0.002 0.000 0.286 369 Y C 1.800 177.468 175.900 -0.387 0.000 1.188 369 Y CA -0.504 57.496 58.100 -0.167 0.000 1.286 369 Y CB -0.077 38.271 38.460 -0.187 0.000 1.072 369 Y HN 0.009 nan 8.280 nan 0.000 0.517 370 L N 2.064 123.062 121.223 -0.375 0.000 2.021 370 L HA -0.166 4.173 4.340 -0.002 0.000 0.215 370 L C -0.872 175.542 176.870 -0.761 0.000 1.074 370 L CA 2.169 56.688 54.840 -0.535 0.000 0.760 370 L CB -1.431 40.202 42.059 -0.710 0.000 0.889 370 L HN 0.020 nan 8.230 nan 0.000 0.433 371 P HA -0.060 nan 4.420 nan 0.000 0.225 371 P C 1.117 178.138 177.300 -0.465 0.000 1.148 371 P CA 1.741 63.967 63.100 -1.456 0.000 0.779 371 P CB 0.001 30.702 31.700 -1.666 0.000 0.780 372 S N -3.088 112.387 115.700 -0.374 0.000 2.691 372 S HA 0.110 4.579 4.470 -0.002 0.000 0.258 372 S C 1.534 175.904 174.600 -0.383 0.000 1.078 372 S CA -0.178 57.842 58.200 -0.301 0.000 1.000 372 S CB -1.082 61.987 63.200 -0.219 0.000 0.942 372 S HN -0.094 nan 8.310 nan 0.000 0.521 373 I N 3.937 124.272 120.570 -0.391 0.000 2.361 373 I HA 0.092 4.261 4.170 -0.002 0.000 0.251 373 I C 2.320 178.142 176.117 -0.493 0.000 1.133 373 I CA 1.268 62.230 61.300 -0.565 0.000 1.413 373 I CB -0.848 36.507 38.000 -1.075 0.000 1.073 373 I HN 0.426 nan 8.210 nan 0.000 0.424 374 G N 0.192 108.786 108.800 -0.344 0.000 2.469 374 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.220 374 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.220 374 G C 1.617 176.327 174.900 -0.317 0.000 1.136 374 G CA 0.919 45.903 45.100 -0.194 0.000 0.759 374 G HN 0.368 nan 8.290 nan 0.000 0.562 375 N N -0.016 118.297 118.700 -0.645 0.000 2.166 375 N HA -0.062 4.677 4.740 -0.002 0.000 0.186 375 N C 2.053 177.424 175.510 -0.232 0.000 1.019 375 N CA 0.779 53.550 53.050 -0.465 0.000 0.856 375 N CB -0.294 37.872 38.487 -0.535 0.000 0.993 375 N HN 0.293 nan 8.380 nan 0.000 0.426 376 L N 0.939 122.019 121.223 -0.239 0.000 2.109 376 L HA 0.092 4.431 4.340 -0.002 0.000 0.207 376 L C 1.890 178.711 176.870 -0.082 0.000 1.086 376 L CA 1.081 55.835 54.840 -0.144 0.000 0.760 376 L CB -0.340 41.619 42.059 -0.167 0.000 0.910 376 L HN 0.087 nan 8.230 nan 0.000 0.437 377 I N -1.855 118.649 120.570 -0.110 0.000 2.252 377 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 377 I C 2.258 178.447 176.117 0.119 0.000 1.102 377 I CA 0.874 62.183 61.300 0.016 0.000 1.385 377 I CB -0.316 37.678 38.000 -0.010 0.000 1.064 377 I HN 0.029 nan 8.210 nan 0.000 0.414 378 V N 0.691 120.619 119.914 0.022 0.000 2.343 378 V HA -0.285 3.834 4.120 -0.002 0.000 0.247 378 V C 2.063 178.202 176.094 0.074 0.000 1.051 378 V CA 1.912 64.252 62.300 0.067 0.000 1.036 378 V CB -0.683 31.140 31.823 0.002 0.000 0.654 378 V HN 0.383 nan 8.190 nan 0.000 0.451 379 D N 0.508 120.923 120.400 0.026 0.000 2.133 379 D HA -0.064 4.575 4.640 -0.002 0.000 0.195 379 D C 1.324 177.642 176.300 0.030 0.000 0.997 379 D CA 1.333 55.346 54.000 0.022 0.000 0.840 379 D CB -0.401 40.397 40.800 -0.004 0.000 0.947 379 D HN 0.511 nan 8.370 nan 0.000 0.452 383 G N 2.399 111.188 108.800 -0.017 0.000 2.198 383 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.257 383 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.257 383 G C 0.400 175.279 174.900 -0.035 0.000 1.042 383 G CA 0.840 45.915 45.100 -0.041 0.000 0.791 383 G HN 0.143 nan 8.290 nan 0.000 0.502 384 K N -0.658 119.731 120.400 -0.018 0.000 2.414 384 K HA 0.342 4.661 4.320 -0.002 0.000 0.204 384 K C 0.847 177.441 176.600 -0.011 0.000 1.026 384 K CA -0.237 56.044 56.287 -0.011 0.000 1.108 384 K CB 1.357 33.860 32.500 0.005 0.000 0.855 384 K HN 0.268 nan 8.250 nan 0.000 0.517 385 V N 3.917 123.821 119.914 -0.016 0.000 2.521 385 V HA 0.068 4.187 4.120 -0.002 0.000 0.286 385 V C -2.074 174.026 176.094 0.010 0.000 1.034 385 V CA -1.476 60.830 62.300 0.010 0.000 1.045 385 V CB 0.100 31.954 31.823 0.052 0.000 0.974 385 V HN 0.110 nan 8.190 nan 0.000 0.480 386 P HA 0.091 nan 4.420 nan 0.000 0.268 386 P C 0.561 177.898 177.300 0.062 0.000 1.205 386 P CA -0.168 62.950 63.100 0.029 0.000 0.771 386 P CB 0.601 32.316 31.700 0.025 0.000 0.858 387 Q N 4.112 123.944 119.800 0.053 0.000 2.077 387 Q HA -0.265 4.074 4.340 -0.002 0.000 0.206 387 Q C 1.899 177.959 176.000 0.100 0.000 0.989 387 Q CA 2.098 57.954 55.803 0.089 0.000 0.853 387 Q CB -0.545 28.227 28.738 0.057 0.000 0.907 387 Q HN 0.422 nan 8.270 nan 0.000 0.418 388 K N -0.435 120.000 120.400 0.059 0.000 2.044 388 K HA -0.181 4.138 4.320 -0.002 0.000 0.210 388 K C 1.983 178.609 176.600 0.043 0.000 1.049 388 K CA 1.841 58.153 56.287 0.041 0.000 0.927 388 K CB -0.279 32.237 32.500 0.026 0.000 0.713 388 K HN 0.389 nan 8.250 nan 0.000 0.443 389 I N -0.236 120.368 120.570 0.057 0.000 2.277 389 I HA -0.203 3.966 4.170 -0.002 0.000 0.243 389 I C 2.489 178.651 176.117 0.074 0.000 1.094 389 I CA 1.172 62.503 61.300 0.051 0.000 1.393 389 I CB -0.462 37.568 38.000 0.050 0.000 1.078 389 I HN 0.321 nan 8.210 nan 0.000 0.417 390 H N 1.347 120.429 119.070 0.021 0.000 2.353 390 H HA -0.267 4.288 4.556 -0.002 0.000 0.298 390 H C 2.023 177.372 175.328 0.035 0.000 1.103 390 H CA 2.128 58.195 56.048 0.033 0.000 1.293 390 H CB -0.023 29.757 29.762 0.030 0.000 1.372 390 H HN 0.158 nan 8.280 nan 0.000 0.501 391 E N -0.233 119.934 120.200 -0.054 0.000 2.160 391 E HA -0.125 4.224 4.350 -0.002 0.000 0.195 391 E C 2.076 178.605 176.600 -0.118 0.000 0.991 391 E CA 1.012 57.349 56.400 -0.105 0.000 0.810 391 E CB -0.439 29.254 29.700 -0.012 0.000 0.742 391 E HN 0.507 nan 8.360 nan 0.000 0.466 392 L N -0.013 121.161 121.223 -0.082 0.000 2.162 392 L HA 0.129 4.468 4.340 -0.002 0.000 0.205 392 L C 1.964 178.792 176.870 -0.071 0.000 1.086 392 L CA 1.141 55.937 54.840 -0.073 0.000 0.778 392 L CB -0.132 41.890 42.059 -0.063 0.000 0.928 392 L HN 0.376 nan 8.230 nan 0.000 0.446 393 I N -2.710 117.826 120.570 -0.057 0.000 3.956 393 I HA 0.157 4.326 4.170 -0.002 0.000 0.333 393 I C 0.677 176.804 176.117 0.016 0.000 1.302 393 I CA -0.528 60.784 61.300 0.020 0.000 1.122 393 I CB -0.462 37.598 38.000 0.101 0.000 1.013 393 I HN 0.059 nan 8.210 nan 0.000 0.405 394 K N 1.133 121.449 120.400 -0.140 0.000 2.230 394 K HA -0.067 4.252 4.320 -0.002 0.000 0.253 394 K C -0.140 176.504 176.600 0.075 0.000 1.008 394 K CA -0.570 55.638 56.287 -0.132 0.000 0.910 394 K CB 0.567 32.767 32.500 -0.501 0.000 0.994 394 K HN 0.304 nan 8.250 nan 0.000 0.495 395 W N 2.768 124.060 121.300 -0.013 0.000 2.385 395 W HA -0.113 4.546 4.660 -0.002 0.000 0.336 395 W C -0.905 175.601 176.519 -0.021 0.000 1.351 395 W CA 0.831 58.176 57.345 0.000 0.000 1.295 395 W CB 0.013 29.437 29.460 -0.059 0.000 1.239 395 W HN 0.876 nan 8.180 nan 0.000 0.565 396 N N 7.423 125.902 118.700 -0.368 0.000 2.697 396 N HA 0.107 4.846 4.740 -0.002 0.000 0.253 396 N C -1.724 173.609 175.510 -0.294 0.000 1.604 396 N CA -1.046 51.869 53.050 -0.226 0.000 0.772 396 N CB 0.881 39.287 38.487 -0.135 0.000 1.267 396 N HN 0.085 nan 8.380 nan 0.000 0.510 397 P HA -0.085 nan 4.420 nan 0.000 0.220 397 P C 0.340 177.573 177.300 -0.110 0.000 1.148 397 P CA 1.037 64.012 63.100 -0.210 0.000 0.803 397 P CB 0.423 32.072 31.700 -0.085 0.000 0.782 398 D N -0.098 120.256 120.400 -0.077 0.000 2.178 398 D HA -0.102 4.537 4.640 -0.002 0.000 0.201 398 D C 1.956 178.214 176.300 -0.069 0.000 0.980 398 D CA 0.697 54.664 54.000 -0.054 0.000 0.842 398 D CB -0.665 40.115 40.800 -0.032 0.000 0.948 398 D HN 0.225 nan 8.370 nan 0.000 0.472 399 I N 0.205 120.723 120.570 -0.085 0.000 2.676 399 I HA -0.139 4.030 4.170 -0.002 0.000 0.259 399 I C 1.756 177.808 176.117 -0.108 0.000 1.194 399 I CA 0.632 61.880 61.300 -0.087 0.000 1.473 399 I CB 0.237 38.187 38.000 -0.084 0.000 1.096 399 I HN -0.114 nan 8.210 nan 0.000 0.443 400 A N 0.246 122.992 122.820 -0.123 0.000 2.308 400 A HA 0.566 4.885 4.320 -0.002 0.000 0.217 400 A C 1.189 178.678 177.584 -0.157 0.000 1.216 400 A CA 0.267 52.212 52.037 -0.153 0.000 0.864 400 A CB -0.405 18.513 19.000 -0.137 0.000 0.902 400 A HN 0.311 nan 8.150 nan 0.000 0.499 401 A N 0.132 122.885 122.820 -0.112 0.000 2.407 401 A HA 0.442 4.761 4.320 -0.002 0.000 0.248 401 A C 0.613 178.128 177.584 -0.115 0.000 1.082 401 A CA 0.256 52.239 52.037 -0.091 0.000 0.785 401 A CB -0.597 18.370 19.000 -0.055 0.000 1.020 401 A HN 0.703 nan 8.150 nan 0.000 0.489 402 N N -0.933 117.701 118.700 -0.110 0.000 2.735 402 N HA -0.184 4.555 4.740 -0.002 0.000 0.248 402 N C -0.031 175.360 175.510 -0.198 0.000 1.083 402 N CA 0.980 53.958 53.050 -0.120 0.000 0.703 402 N CB -1.056 37.380 38.487 -0.084 0.000 1.005 402 N HN 0.807 nan 8.380 nan 0.000 0.550 403 R N 1.304 121.612 120.500 -0.321 0.000 2.401 403 R HA 0.147 4.485 4.340 -0.002 0.000 0.299 403 R C -0.163 175.790 176.300 -0.578 0.000 1.064 403 R CA -0.344 55.444 56.100 -0.519 0.000 1.000 403 R CB 0.414 30.209 30.300 -0.841 0.000 0.973 403 R HN 0.154 nan 8.270 nan 0.000 0.438 404 N N 4.380 122.849 118.700 -0.385 0.000 2.469 404 N HA 0.008 4.747 4.740 -0.002 0.000 0.239 404 N C -0.192 175.203 175.510 -0.192 0.000 1.053 404 N CA -0.362 52.544 53.050 -0.241 0.000 0.937 404 N CB 0.296 38.713 38.487 -0.117 0.000 1.163 404 N HN 0.632 nan 8.380 nan 0.000 0.509 405 W N 2.074 123.377 121.300 0.005 0.000 2.525 405 W HA 0.036 4.695 4.660 -0.002 0.000 0.259 405 W C 1.486 178.003 176.519 -0.002 0.000 1.253 405 W CA -0.316 57.034 57.345 0.009 0.000 1.262 405 W CB 0.344 29.815 29.460 0.018 0.000 1.122 405 W HN 0.335 nan 8.180 nan 0.000 0.607 406 R N 0.541 121.144 120.500 0.171 0.000 2.359 406 R HA 0.034 4.373 4.340 -0.002 0.000 0.231 406 R C -0.177 176.143 176.300 0.033 0.000 0.913 406 R CA 0.231 56.383 56.100 0.086 0.000 1.075 406 R CB -0.788 29.547 30.300 0.059 0.000 1.087 406 R HN 0.032 nan 8.270 nan 0.000 0.515 407 D N 1.695 122.111 120.400 0.027 0.000 2.472 407 D HA -0.060 4.579 4.640 -0.002 0.000 0.248 407 D C 1.054 177.354 176.300 -0.000 0.000 1.174 407 D CA 0.465 54.462 54.000 -0.004 0.000 0.883 407 D CB 1.154 41.942 40.800 -0.019 0.000 1.149 407 D HN 0.188 nan 8.370 nan 0.000 0.488 408 T N 1.379 115.908 114.554 -0.040 0.000 3.072 408 T HA -0.036 4.313 4.350 -0.002 0.000 0.266 408 T C 1.635 176.303 174.700 -0.053 0.000 1.127 408 T CA -0.131 61.929 62.100 -0.066 0.000 1.107 408 T CB -0.348 68.423 68.868 -0.162 0.000 0.910 408 T HN 0.596 nan 8.240 nan 0.000 0.513 409 L N 0.783 121.983 121.223 -0.037 0.000 3.678 409 L HA -0.221 4.118 4.340 -0.002 0.000 0.425 409 L C 1.393 178.258 176.870 -0.010 0.000 1.240 409 L CA 0.366 55.204 54.840 -0.004 0.000 0.876 409 L CB -2.262 39.825 42.059 0.047 0.000 1.766 409 L HN 0.692 nan 8.230 nan 0.000 0.917 410 G N -0.894 107.851 108.800 -0.092 0.000 2.162 410 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.260 410 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.260 410 G C 0.425 175.235 174.900 -0.150 0.000 0.976 410 G CA 0.616 45.666 45.100 -0.083 0.000 0.655 410 G HN 0.521 nan 8.290 nan 0.000 0.533 411 R N -1.041 119.323 120.500 -0.228 0.000 2.536 411 R HA 0.766 5.105 4.340 -0.002 0.000 0.279 411 R C -0.395 175.619 176.300 -0.476 0.000 1.001 411 R CA -0.366 55.653 56.100 -0.135 0.000 1.027 411 R CB 0.736 31.076 30.300 0.066 0.000 1.096 411 R HN 0.119 nan 8.270 nan 0.000 0.502 412 F N -0.784 119.228 119.950 0.103 0.000 2.691 412 F HA 0.691 5.217 4.527 -0.001 0.000 0.334 412 F C 0.571 176.421 175.800 0.083 0.000 1.107 412 F CA -0.336 57.708 58.000 0.074 0.000 0.991 412 F CB 2.255 41.282 39.000 0.044 0.000 1.400 412 F HN 0.708 nan 8.300 nan 0.000 0.503 413 G N -0.030 108.940 108.800 0.283 0.000 2.587 413 G HA2 0.478 4.437 3.960 -0.002 0.000 0.686 413 G HA3 0.478 4.437 3.960 -0.002 0.000 0.686 413 G C -0.032 174.948 174.900 0.135 0.000 1.236 413 G CA -0.366 44.841 45.100 0.178 0.000 0.820 413 G HN 1.842 nan 8.290 nan 0.000 0.645 414 G N 0.933 109.790 108.800 0.094 0.000 2.611 414 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.301 414 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.301 414 G C -0.155 174.753 174.900 0.014 0.000 1.233 414 G CA 1.349 46.472 45.100 0.038 0.000 0.993 414 G HN 1.650 nan 8.290 nan 0.000 0.553 415 P HA 0.118 nan 4.420 nan 0.000 0.245 415 P C 0.394 177.685 177.300 -0.015 0.000 1.212 415 P CA 0.957 64.035 63.100 -0.036 0.000 0.774 415 P CB -0.366 31.284 31.700 -0.085 0.000 0.999 416 N N -0.299 118.407 118.700 0.009 0.000 2.735 416 N HA -0.174 4.565 4.740 -0.002 0.000 0.248 416 N C -0.522 174.971 175.510 -0.029 0.000 1.083 416 N CA 0.598 53.661 53.050 0.023 0.000 0.703 416 N CB -0.905 37.633 38.487 0.085 0.000 1.005 416 N HN 0.376 nan 8.380 nan 0.000 0.550 417 R N -0.724 119.737 120.500 -0.066 0.000 2.771 417 R HA 0.592 4.930 4.340 -0.002 0.000 0.274 417 R C -0.144 176.076 176.300 -0.133 0.000 0.987 417 R CA -0.974 55.074 56.100 -0.086 0.000 0.908 417 R CB 1.708 31.953 30.300 -0.092 0.000 1.213 417 R HN -0.118 nan 8.270 nan 0.000 0.468 421 F N 1.310 121.408 119.950 0.247 0.000 2.333 421 F HA -0.037 4.489 4.527 -0.002 0.000 0.300 421 F C 2.118 177.958 175.800 0.067 0.000 1.083 421 F CA 1.006 59.092 58.000 0.143 0.000 1.395 421 F CB -0.333 38.857 39.000 0.317 0.000 1.056 421 F HN 0.519 nan 8.300 nan 0.000 0.529 422 H N -0.870 118.374 119.070 0.289 0.000 2.489 422 H HA -0.116 4.439 4.556 -0.002 0.000 0.293 422 H C 1.432 176.830 175.328 0.117 0.000 1.066 422 H CA 1.483 57.633 56.048 0.170 0.000 1.305 422 H CB -0.217 29.614 29.762 0.115 0.000 1.386 422 H HN 0.113 nan 8.280 nan 0.000 0.551 423 D N -0.087 120.430 120.400 0.196 0.000 2.349 423 D HA 0.003 4.642 4.640 -0.002 0.000 0.215 423 D C 0.030 176.365 176.300 0.058 0.000 1.016 423 D CA 0.233 54.294 54.000 0.102 0.000 0.870 423 D CB 0.252 41.087 40.800 0.059 0.000 0.917 423 D HN 0.087 nan 8.370 nan 0.000 0.524 424 V N 1.308 121.260 119.914 0.064 0.000 2.488 424 V HA 0.090 4.209 4.120 -0.002 0.000 0.277 424 V C 1.138 177.238 176.094 0.011 0.000 1.046 424 V CA 0.055 62.323 62.300 -0.054 0.000 0.986 424 V CB 1.722 33.408 31.823 -0.227 0.000 0.989 424 V HN -0.186 nan 8.190 nan 0.000 0.475 425 K N 2.115 122.497 120.400 -0.029 0.000 2.370 425 K HA 0.301 4.620 4.320 -0.002 0.000 0.194 425 K C 0.252 176.889 176.600 0.062 0.000 1.070 425 K CA 0.474 56.785 56.287 0.039 0.000 0.998 425 K CB 0.570 33.083 32.500 0.023 0.000 0.911 425 K HN 0.766 nan 8.250 nan 0.000 0.533 426 E N -1.098 119.078 120.200 -0.039 0.000 2.292 426 E HA 0.301 4.650 4.350 -0.002 0.000 0.272 426 E C -1.349 175.187 176.600 -0.108 0.000 0.881 426 E CA -0.704 55.709 56.400 0.021 0.000 0.754 426 E CB 1.612 31.312 29.700 0.001 0.000 1.201 426 E HN -0.065 nan 8.360 nan 0.000 0.425 427 W N 0.947 122.247 121.300 -0.001 0.000 2.736 427 W HA 0.329 4.988 4.660 -0.002 0.000 0.355 427 W C 0.499 177.020 176.519 0.004 0.000 1.102 427 W CA -0.576 56.768 57.345 -0.002 0.000 1.164 427 W CB 1.085 30.535 29.460 -0.015 0.000 1.422 427 W HN 0.401 nan 8.180 nan 0.000 0.572 428 T N -0.965 113.749 114.554 0.268 0.000 2.748 428 T HA 0.075 4.424 4.350 -0.002 0.000 0.304 428 T C 0.065 174.854 174.700 0.147 0.000 1.041 428 T CA -0.115 62.091 62.100 0.176 0.000 1.033 428 T CB 0.551 69.535 68.868 0.194 0.000 0.995 428 T HN 0.421 nan 8.240 nan 0.000 0.536 429 N N 0.021 118.779 118.700 0.096 0.000 2.553 429 N HA 0.257 4.996 4.740 -0.002 0.000 0.298 429 N C -0.971 174.577 175.510 0.063 0.000 1.596 429 N CA -0.445 52.646 53.050 0.067 0.000 0.910 429 N CB 0.080 38.594 38.487 0.045 0.000 1.336 429 N HN 0.516 nan 8.380 nan 0.000 0.497 430 V N 1.014 120.975 119.914 0.078 0.000 2.775 430 V HA 0.188 4.307 4.120 -0.002 0.000 0.299 430 V C 0.841 176.986 176.094 0.086 0.000 1.062 430 V CA -0.594 61.756 62.300 0.083 0.000 1.063 430 V CB 1.131 33.007 31.823 0.088 0.000 0.994 430 V HN 0.409 nan 8.190 nan 0.000 0.483 431 Q N 2.395 122.254 119.800 0.098 0.000 2.304 431 Q HA -0.053 4.286 4.340 -0.002 0.000 0.301 431 Q C -0.765 175.335 176.000 0.167 0.000 1.063 431 Q CA 0.503 56.379 55.803 0.121 0.000 0.947 431 Q CB 0.109 28.909 28.738 0.103 0.000 1.201 431 Q HN 0.636 nan 8.270 nan 0.000 0.389 432 Y N 3.827 124.169 120.300 0.069 0.000 2.346 432 Y HA 0.326 4.875 4.550 -0.002 0.000 0.330 432 Y C -0.442 175.533 175.900 0.126 0.000 1.178 432 Y CA -0.060 58.095 58.100 0.092 0.000 1.331 432 Y CB 0.648 39.141 38.460 0.055 0.000 1.253 432 Y HN 0.701 nan 8.280 nan 0.000 0.529 433 R N 4.458 124.554 120.500 -0.673 0.000 2.621 433 R HA 0.213 4.552 4.340 -0.002 0.000 0.284 433 R C -1.937 173.792 176.300 -0.951 0.000 0.998 433 R CA -0.813 54.930 56.100 -0.594 0.000 0.895 433 R CB 1.163 31.291 30.300 -0.286 0.000 1.195 433 R HN 0.750 nan 8.270 nan 0.000 0.450 434 D N 5.646 125.685 120.400 -0.602 0.000 2.411 434 D HA 0.091 4.730 4.640 -0.002 0.000 0.225 434 D C 1.270 177.479 176.300 -0.151 0.000 1.156 434 D CA -0.596 53.248 54.000 -0.260 0.000 0.874 434 D CB 0.709 41.542 40.800 0.056 0.000 1.034 434 D HN 0.636 nan 8.370 nan 0.000 0.502 435 I N 0.391 120.879 120.570 -0.136 0.000 3.444 435 I HA 0.026 4.195 4.170 -0.002 0.000 0.287 435 I C 1.108 177.199 176.117 -0.043 0.000 1.302 435 I CA -0.016 61.202 61.300 -0.136 0.000 1.368 435 I CB 0.066 37.964 38.000 -0.170 0.000 1.048 435 I HN 0.024 nan 8.210 nan 0.000 0.487 436 S N 0.670 116.382 115.700 0.020 0.000 2.562 436 S HA 0.045 4.514 4.470 -0.002 0.000 0.221 436 S C 0.470 175.094 174.600 0.040 0.000 0.975 436 S CA -0.088 58.149 58.200 0.061 0.000 0.918 436 S CB -0.209 63.082 63.200 0.152 0.000 0.772 436 S HN 0.394 nan 8.310 nan 0.000 0.531 437 K N 0.000 120.407 120.400 0.012 0.000 2.780 437 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 437 K CA 0.000 56.288 56.287 0.003 0.000 0.838 437 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 437 K HN 0.000 nan 8.250 nan 0.000 0.543