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_B 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 YRDISKL 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 0.000 177.625 177.584 0.069 0.000 1.274 2 A CA 0.000 52.075 52.037 0.063 0.000 0.836 2 A CB 0.000 19.029 19.000 0.048 0.000 0.831 3 V N 2.585 122.551 119.914 0.086 0.000 2.572 3 V HA 0.494 4.614 4.120 0.000 0.000 0.291 3 V C 1.117 177.285 176.094 0.122 0.000 1.039 3 V CA 1.054 63.422 62.300 0.113 0.000 1.055 3 V CB 0.971 32.873 31.823 0.132 0.000 0.969 3 V HN 1.300 nan 8.190 nan 0.000 0.482 4 T N 2.344 116.972 114.554 0.124 0.000 2.927 4 T HA 0.437 4.788 4.350 0.000 0.000 0.286 4 T C 0.794 175.548 174.700 0.091 0.000 1.040 4 T CA -0.945 61.201 62.100 0.077 0.000 1.010 4 T CB 1.583 70.472 68.868 0.036 0.000 1.177 4 T HN 0.383 nan 8.240 nan 0.000 0.546 5 K N 0.751 121.100 120.400 -0.085 0.000 2.280 5 K HA -0.024 4.296 4.320 0.000 0.000 0.202 5 K C 2.159 178.768 176.600 0.015 0.000 1.047 5 K CA 1.414 57.556 56.287 -0.243 0.000 0.942 5 K CB -0.514 31.783 32.500 -0.338 0.000 0.739 5 K HN 0.781 nan 8.250 nan 0.000 0.457 6 S N -0.466 115.261 115.700 0.045 0.000 2.556 6 S HA 0.114 4.584 4.470 0.000 0.000 0.216 6 S C 0.605 175.264 174.600 0.099 0.000 0.970 6 S CA -0.538 57.703 58.200 0.068 0.000 0.912 6 S CB 0.119 63.340 63.200 0.035 0.000 0.790 6 S HN -0.077 nan 8.310 nan 0.000 0.504 7 S N 3.693 119.475 115.700 0.138 0.000 2.560 7 S HA 0.277 4.747 4.470 0.000 0.000 0.284 7 S C 0.525 175.195 174.600 0.118 0.000 1.327 7 S CA -0.308 57.966 58.200 0.122 0.000 1.055 7 S CB 0.563 63.847 63.200 0.140 0.000 0.868 7 S HN 0.728 nan 8.310 nan 0.000 0.506 8 S N 3.498 119.247 115.700 0.082 0.000 2.533 8 S HA 0.399 4.869 4.470 0.000 0.000 0.282 8 S C -0.374 174.267 174.600 0.069 0.000 1.304 8 S CA -0.641 57.604 58.200 0.075 0.000 1.063 8 S CB -0.333 62.906 63.200 0.065 0.000 0.881 8 S HN 0.532 nan 8.310 nan 0.000 0.493 9 L N 2.742 124.006 121.223 0.068 0.000 2.381 9 L HA 0.671 5.011 4.340 0.000 0.000 0.268 9 L C -0.890 176.015 176.870 0.058 0.000 0.997 9 L CA -1.063 53.825 54.840 0.080 0.000 0.818 9 L CB 1.853 43.965 42.059 0.089 0.000 1.310 9 L HN 0.596 nan 8.230 nan 0.000 0.416 10 L N 3.677 124.950 121.223 0.084 0.000 2.385 10 L HA 0.634 4.975 4.340 0.000 0.000 0.273 10 L C -1.071 175.840 176.870 0.068 0.000 0.990 10 L CA -0.030 54.818 54.840 0.013 0.000 0.821 10 L CB 1.843 43.896 42.059 -0.011 0.000 1.279 10 L HN 0.406 nan 8.230 nan 0.000 0.412 11 I N 5.503 126.046 120.570 -0.045 0.000 2.389 11 I HA 0.370 4.541 4.170 0.000 0.000 0.288 11 I C -0.678 175.383 176.117 -0.094 0.000 0.999 11 I CA -0.921 60.365 61.300 -0.024 0.000 1.129 11 I CB 1.924 39.842 38.000 -0.137 0.000 1.288 11 I HN 0.227 nan 8.210 nan 0.000 0.444 12 V N 5.897 125.776 119.914 -0.058 0.000 2.353 12 V HA 0.691 4.811 4.120 0.000 0.000 0.264 12 V C 0.534 176.606 176.094 -0.038 0.000 1.049 12 V CA -0.220 62.007 62.300 -0.121 0.000 0.896 12 V CB 0.326 32.015 31.823 -0.223 0.000 1.025 12 V HN 1.059 nan 8.190 nan 0.000 0.475 13 G N 4.213 112.999 108.800 -0.024 0.000 3.363 13 G HA2 0.283 4.243 3.960 0.000 0.000 0.685 13 G HA3 0.283 4.243 3.960 0.000 0.000 0.685 13 G C -0.187 174.755 174.900 0.070 0.000 1.199 13 G CA -0.319 44.811 45.100 0.050 0.000 0.946 13 G HN 1.330 nan 8.290 nan 0.000 0.558 14 A N 1.654 124.545 122.820 0.119 0.000 2.842 14 A HA 0.772 5.092 4.320 0.000 0.000 0.298 14 A C 1.443 179.144 177.584 0.196 0.000 1.293 14 A CA 1.172 53.327 52.037 0.196 0.000 0.959 14 A CB -0.214 18.972 19.000 0.311 0.000 1.119 14 A HN 2.029 nan 8.150 nan 0.000 0.564 15 G N -0.679 108.219 108.800 0.164 0.000 2.582 15 G HA2 0.324 4.284 3.960 0.000 0.000 0.232 15 G HA3 0.324 4.284 3.960 0.000 0.000 0.232 15 G C 1.054 176.079 174.900 0.209 0.000 1.458 15 G CA 0.751 45.951 45.100 0.167 0.000 1.062 15 G HN 0.194 nan 8.290 nan 0.000 0.566 16 T N -0.296 114.397 114.554 0.232 0.000 2.652 16 T HA -0.151 4.199 4.350 0.000 0.000 0.267 16 T C 1.966 176.886 174.700 0.367 0.000 1.039 16 T CA 1.775 64.056 62.100 0.301 0.000 1.153 16 T CB -0.216 68.853 68.868 0.336 0.000 0.863 16 T HN 0.448 nan 8.240 nan 0.000 0.428 17 W N 1.188 122.500 121.300 0.021 0.000 2.523 17 W HA 0.359 5.019 4.660 0.000 0.000 0.278 17 W C 2.666 179.178 176.519 -0.012 0.000 1.236 17 W CA -0.196 57.137 57.345 -0.020 0.000 1.306 17 W CB -1.315 28.122 29.460 -0.039 0.000 1.101 17 W HN 0.368 nan 8.180 nan 0.000 0.577 18 G N -0.479 108.461 108.800 0.233 0.000 2.402 18 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 18 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 18 G C 1.511 176.455 174.900 0.072 0.000 1.162 18 G CA 1.698 46.862 45.100 0.107 0.000 0.777 18 G HN 0.177 nan 8.290 nan 0.000 0.539 19 T N 0.541 115.186 114.554 0.152 0.000 2.777 19 T HA -0.108 4.243 4.350 0.000 0.000 0.266 19 T C 2.656 177.423 174.700 0.111 0.000 1.040 19 T CA 1.529 63.738 62.100 0.182 0.000 1.141 19 T CB -0.273 68.726 68.868 0.218 0.000 0.868 19 T HN 0.298 nan 8.240 nan 0.000 0.444 20 S N 0.415 116.171 115.700 0.093 0.000 2.368 20 S HA -0.150 4.320 4.470 0.000 0.000 0.225 20 S C 2.224 176.857 174.600 0.055 0.000 1.030 20 S CA 1.829 60.068 58.200 0.065 0.000 0.999 20 S CB -0.695 62.497 63.200 -0.013 0.000 0.844 20 S HN 0.547 nan 8.310 nan 0.000 0.459 21 T N 1.990 116.521 114.554 -0.038 0.000 2.708 21 T HA -0.006 4.345 4.350 0.000 0.000 0.266 21 T C 2.062 176.643 174.700 -0.199 0.000 1.037 21 T CA 1.323 63.319 62.100 -0.173 0.000 1.146 21 T CB -0.698 67.969 68.868 -0.334 0.000 0.865 21 T HN 0.512 nan 8.240 nan 0.000 0.435 22 A N 1.367 124.094 122.820 -0.156 0.000 1.877 22 A HA -0.041 4.279 4.320 0.000 0.000 0.216 22 A C 2.261 179.805 177.584 -0.067 0.000 1.186 22 A CA 1.471 53.422 52.037 -0.144 0.000 0.620 22 A CB -0.899 18.027 19.000 -0.123 0.000 0.822 22 A HN 0.413 nan 8.150 nan 0.000 0.443 23 L N -0.778 120.418 121.223 -0.045 0.000 2.012 23 L HA -0.203 4.137 4.340 0.000 0.000 0.210 23 L C 2.362 179.116 176.870 -0.193 0.000 1.073 23 L CA 2.334 57.103 54.840 -0.118 0.000 0.748 23 L CB -0.727 41.225 42.059 -0.178 0.000 0.891 23 L HN 0.529 nan 8.230 nan 0.000 0.431 24 H N -0.878 118.174 119.070 -0.030 0.000 2.428 24 H HA -0.007 4.549 4.556 0.000 0.000 0.296 24 H C 2.355 177.682 175.328 -0.001 0.000 1.062 24 H CA 1.570 57.603 56.048 -0.025 0.000 1.350 24 H CB -0.010 29.718 29.762 -0.057 0.000 1.403 24 H HN 0.367 nan 8.280 nan 0.000 0.533 25 L N 0.236 121.483 121.223 0.040 0.000 2.017 25 L HA -0.167 4.173 4.340 0.000 0.000 0.208 25 L C 2.889 179.868 176.870 0.182 0.000 1.073 25 L CA 1.079 55.959 54.840 0.067 0.000 0.745 25 L CB -0.450 41.523 42.059 -0.142 0.000 0.894 25 L HN 0.204 nan 8.230 nan 0.000 0.432 26 A N -0.074 122.790 122.820 0.073 0.000 1.902 26 A HA -0.214 4.106 4.320 0.000 0.000 0.217 26 A C 2.362 179.979 177.584 0.055 0.000 1.181 26 A CA 1.530 53.606 52.037 0.064 0.000 0.623 26 A CB -0.505 18.510 19.000 0.025 0.000 0.818 26 A HN 0.320 nan 8.150 nan 0.000 0.443 27 R N -0.903 119.619 120.500 0.037 0.000 2.120 27 R HA -0.041 4.300 4.340 0.000 0.000 0.234 27 R C 1.870 178.209 176.300 0.064 0.000 1.123 27 R CA 1.366 57.487 56.100 0.035 0.000 0.975 27 R CB -0.178 30.137 30.300 0.025 0.000 0.866 27 R HN 0.433 nan 8.270 nan 0.000 0.446 28 R N -0.762 119.806 120.500 0.113 0.000 2.310 28 R HA 0.082 4.423 4.340 0.000 0.000 0.202 28 R C 0.766 177.064 176.300 -0.004 0.000 0.933 28 R CA 0.524 56.685 56.100 0.103 0.000 1.054 28 R CB 0.801 31.222 30.300 0.201 0.000 0.985 28 R HN 0.398 nan 8.270 nan 0.000 0.489 29 G N -0.354 108.444 108.800 -0.003 0.000 2.179 29 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 29 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 29 G C -0.331 174.479 174.900 -0.151 0.000 0.990 29 G CA -0.590 44.452 45.100 -0.097 0.000 0.646 29 G HN 0.252 nan 8.290 nan 0.000 0.517 30 Y N 1.573 121.880 120.300 0.011 0.000 2.465 30 Y HA 0.387 4.938 4.550 0.000 0.000 0.331 30 Y C 1.982 177.887 175.900 0.007 0.000 1.102 30 Y CA 1.067 59.175 58.100 0.013 0.000 1.358 30 Y CB 1.212 39.682 38.460 0.017 0.000 1.213 30 Y HN 0.210 nan 8.280 nan 0.000 0.525 31 T N -2.264 112.371 114.554 0.135 0.000 3.044 31 T HA 0.135 4.486 4.350 0.000 0.000 0.260 31 T C 0.292 175.039 174.700 0.079 0.000 1.019 31 T CA -0.186 61.962 62.100 0.079 0.000 0.921 31 T CB -0.061 68.831 68.868 0.040 0.000 1.053 31 T HN 0.432 nan 8.240 nan 0.000 0.533 32 N N 1.308 120.071 118.700 0.104 0.000 2.752 32 N HA 0.332 5.072 4.740 0.000 0.000 0.260 32 N C -1.689 173.859 175.510 0.062 0.000 1.562 32 N CA -0.266 52.831 53.050 0.079 0.000 0.788 32 N CB 1.088 39.624 38.487 0.082 0.000 1.192 32 N HN 0.125 nan 8.380 nan 0.000 0.503 33 V N 1.103 121.031 119.914 0.023 0.000 2.448 33 V HA 0.594 4.714 4.120 0.000 0.000 0.295 33 V C 0.112 176.146 176.094 -0.099 0.000 1.025 33 V CA -0.445 61.830 62.300 -0.041 0.000 0.859 33 V CB 1.742 33.519 31.823 -0.077 0.000 0.988 33 V HN 0.338 nan 8.190 nan 0.000 0.431 34 T N 3.968 118.443 114.554 -0.131 0.000 2.841 34 T HA 0.650 5.000 4.350 0.000 0.000 0.283 34 T C -0.599 173.903 174.700 -0.330 0.000 1.000 34 T CA -0.444 61.529 62.100 -0.211 0.000 0.977 34 T CB 1.856 70.645 68.868 -0.132 0.000 0.979 34 T HN 0.359 nan 8.240 nan 0.000 0.446 35 V N 4.382 124.007 119.914 -0.480 0.000 2.448 35 V HA 0.522 4.642 4.120 0.000 0.000 0.295 35 V C -0.482 175.387 176.094 -0.374 0.000 1.025 35 V CA -0.878 61.133 62.300 -0.481 0.000 0.859 35 V CB 1.481 32.828 31.823 -0.794 0.000 0.988 35 V HN 0.709 nan 8.190 nan 0.000 0.431 36 L N 4.376 125.412 121.223 -0.311 0.000 2.307 36 L HA 0.725 5.065 4.340 0.000 0.000 0.284 36 L C -0.561 176.242 176.870 -0.111 0.000 1.023 36 L CA -0.163 54.509 54.840 -0.280 0.000 0.810 36 L CB 1.649 43.471 42.059 -0.394 0.000 1.231 36 L HN 0.611 nan 8.230 nan 0.000 0.423 37 D N 3.909 124.291 120.400 -0.030 0.000 2.927 37 D HA 0.235 4.875 4.640 0.000 0.000 0.219 37 D C -2.299 174.054 176.300 0.088 0.000 1.248 37 D CA -1.300 52.741 54.000 0.069 0.000 0.861 37 D CB 3.628 44.511 40.800 0.137 0.000 1.677 37 D HN 0.144 nan 8.370 nan 0.000 0.511 38 P HA -0.005 nan 4.420 nan 0.000 0.234 38 P C -0.341 176.905 177.300 -0.091 0.000 1.167 38 P CA 0.619 63.738 63.100 0.033 0.000 0.763 38 P CB 0.202 31.941 31.700 0.066 0.000 0.835 39 Y N -0.292 120.043 120.300 0.058 0.000 2.524 39 Y HA 0.466 5.016 4.550 0.000 0.000 0.344 39 Y C -2.102 173.833 175.900 0.058 0.000 1.012 39 Y CA -3.175 54.961 58.100 0.060 0.000 1.068 39 Y CB 1.046 39.547 38.460 0.067 0.000 1.249 39 Y HN -0.277 nan 8.280 nan 0.000 0.468 40 P HA 0.017 nan 4.420 nan 0.000 0.269 40 P C -0.744 176.628 177.300 0.119 0.000 1.209 40 P CA -0.170 63.004 63.100 0.123 0.000 0.776 40 P CB 0.543 32.298 31.700 0.091 0.000 0.876 41 V N 5.036 124.985 119.914 0.059 0.000 2.529 41 V HA 0.127 4.247 4.120 0.000 0.000 0.292 41 V C -1.594 174.505 176.094 0.009 0.000 1.028 41 V CA -0.854 61.458 62.300 0.021 0.000 1.074 41 V CB -0.003 31.764 31.823 -0.093 0.000 0.958 41 V HN 0.615 nan 8.190 nan 0.000 0.481 42 P HA 0.186 nan 4.420 nan 0.000 0.293 42 P C -0.294 177.041 177.300 0.059 0.000 1.300 42 P CA -0.247 62.881 63.100 0.046 0.000 0.792 42 P CB 1.274 32.998 31.700 0.040 0.000 0.925 43 S N 2.571 118.313 115.700 0.070 0.000 2.546 43 S HA 0.153 4.623 4.470 0.000 0.000 0.290 43 S C 1.688 176.216 174.600 -0.120 0.000 1.290 43 S CA 0.098 58.311 58.200 0.021 0.000 1.069 43 S CB -0.113 63.100 63.200 0.022 0.000 0.846 43 S HN 0.500 nan 8.310 nan 0.000 0.495 44 A N 4.853 127.512 122.820 -0.268 0.000 2.070 44 A HA -0.004 4.316 4.320 0.000 0.000 0.220 44 A C 1.729 179.124 177.584 -0.314 0.000 1.159 44 A CA 1.471 53.361 52.037 -0.246 0.000 0.656 44 A CB -0.719 18.208 19.000 -0.122 0.000 0.800 44 A HN 1.093 nan 8.150 nan 0.000 0.453 45 I N -3.710 116.537 120.570 -0.538 0.000 3.928 45 I HA 0.252 4.422 4.170 0.000 0.000 0.335 45 I C 0.696 176.770 176.117 -0.072 0.000 1.325 45 I CA -0.057 61.086 61.300 -0.261 0.000 1.107 45 I CB 0.139 37.963 38.000 -0.294 0.000 1.014 45 I HN 0.094 nan 8.210 nan 0.000 0.400 46 S N 1.676 117.345 115.700 -0.052 0.000 2.510 46 S HA 0.481 4.951 4.470 0.000 0.000 0.279 46 S C 1.499 176.147 174.600 0.080 0.000 1.284 46 S CA 0.202 58.429 58.200 0.045 0.000 1.059 46 S CB 1.370 64.615 63.200 0.075 0.000 0.901 46 S HN 0.489 nan 8.310 nan 0.000 0.491 47 A N 4.470 127.359 122.820 0.116 0.000 2.070 47 A HA 0.095 4.415 4.320 0.000 0.000 0.220 47 A C 1.946 179.603 177.584 0.122 0.000 1.159 47 A CA 1.485 53.602 52.037 0.133 0.000 0.656 47 A CB -0.987 18.104 19.000 0.152 0.000 0.800 47 A HN 1.040 nan 8.150 nan 0.000 0.453 48 G N -0.828 108.077 108.800 0.174 0.000 2.813 48 G HA2 -0.056 3.905 3.960 0.000 0.000 0.209 48 G HA3 -0.056 3.905 3.960 0.000 0.000 0.209 48 G C 0.641 175.556 174.900 0.024 0.000 1.150 48 G CA 0.154 45.371 45.100 0.194 0.000 0.785 48 G HN 0.429 nan 8.290 nan 0.000 0.535 49 N N 1.449 120.172 118.700 0.038 0.000 2.807 49 N HA 0.179 4.919 4.740 0.000 0.000 0.259 49 N C -1.590 173.902 175.510 -0.030 0.000 1.149 49 N CA -0.149 52.908 53.050 0.011 0.000 1.042 49 N CB 0.210 38.709 38.487 0.019 0.000 1.367 49 N HN 0.055 nan 8.380 nan 0.000 0.516 50 D N 0.683 121.022 120.400 -0.102 0.000 2.753 50 D HA 0.081 4.721 4.640 0.000 0.000 0.224 50 D C 1.187 177.326 176.300 -0.268 0.000 1.213 50 D CA -0.534 53.381 54.000 -0.141 0.000 0.833 50 D CB 2.022 42.714 40.800 -0.179 0.000 1.607 50 D HN 0.055 nan 8.370 nan 0.000 0.463 51 V N 0.425 120.147 119.914 -0.320 0.000 2.809 51 V HA 0.227 4.348 4.120 0.000 0.000 0.256 51 V C 0.218 175.833 176.094 -0.797 0.000 1.080 51 V CA 0.826 62.742 62.300 -0.640 0.000 1.102 51 V CB -0.756 30.779 31.823 -0.479 0.000 0.705 51 V HN 0.389 nan 8.190 nan 0.000 0.475 52 N N -0.098 118.182 118.700 -0.700 0.000 2.308 52 N HA 0.634 5.374 4.740 0.000 0.000 0.283 52 N C -1.396 173.719 175.510 -0.658 0.000 1.105 52 N CA -0.704 51.820 53.050 -0.878 0.000 0.840 52 N CB 2.024 39.325 38.487 -1.975 0.000 1.633 52 N HN 0.066 nan 8.380 nan 0.000 0.476 53 K N 0.752 120.959 120.400 -0.322 0.000 2.469 53 K HA 0.466 4.786 4.320 0.000 0.000 0.254 53 K C -1.105 175.669 176.600 0.290 0.000 0.939 53 K CA -0.734 55.537 56.287 -0.026 0.000 0.812 53 K CB 2.566 34.995 32.500 -0.119 0.000 1.301 53 K HN 0.234 nan 8.250 nan 0.000 0.433 54 V N 3.103 123.257 119.914 0.399 0.000 2.555 54 V HA 0.197 4.318 4.120 0.000 0.000 0.286 54 V C 0.326 176.523 176.094 0.173 0.000 1.044 54 V CA -0.388 62.119 62.300 0.344 0.000 1.026 54 V CB 0.431 32.371 31.823 0.195 0.000 0.981 54 V HN 0.457 nan 8.190 nan 0.000 0.480 55 I N 5.091 125.733 120.570 0.119 0.000 2.382 55 I HA 0.589 4.759 4.170 0.000 0.000 0.285 55 I C 0.102 176.270 176.117 0.084 0.000 1.007 55 I CA 0.240 61.476 61.300 -0.107 0.000 1.142 55 I CB 1.083 38.794 38.000 -0.481 0.000 1.289 55 I HN 0.845 nan 8.210 nan 0.000 0.453 56 S N 3.530 119.314 115.700 0.140 0.000 2.588 56 S HA 0.455 4.925 4.470 0.000 0.000 0.269 56 S C -0.023 174.789 174.600 0.353 0.000 1.157 56 S CA -0.530 57.860 58.200 0.317 0.000 0.824 56 S CB 1.779 65.046 63.200 0.111 0.000 1.126 56 S HN 0.340 nan 8.310 nan 0.000 0.464 57 S N 0.922 116.764 115.700 0.236 0.000 2.614 57 S HA 0.363 4.833 4.470 0.000 0.000 0.230 57 S C 1.040 175.676 174.600 0.061 0.000 0.952 57 S CA -0.135 58.153 58.200 0.146 0.000 0.949 57 S CB -0.568 62.617 63.200 -0.026 0.000 0.786 57 S HN 1.109 nan 8.310 nan 0.000 0.478 58 G N 1.585 110.398 108.800 0.022 0.000 2.474 58 G HA2 0.208 4.168 3.960 0.000 0.000 0.233 58 G HA3 0.208 4.168 3.960 0.000 0.000 0.233 58 G C -0.092 174.745 174.900 -0.105 0.000 1.278 58 G CA -0.090 44.944 45.100 -0.110 0.000 0.861 58 G HN 0.174 nan 8.290 nan 0.000 0.567 59 Q N -0.068 119.587 119.800 -0.242 0.000 2.241 59 Q HA 0.377 4.718 4.340 0.000 0.000 0.262 59 Q C -0.568 175.163 176.000 -0.448 0.000 1.014 59 Q CA -0.647 55.062 55.803 -0.157 0.000 0.885 59 Q CB 1.934 30.621 28.738 -0.085 0.000 1.311 59 Q HN 0.713 nan 8.270 nan 0.000 0.461 60 Y N -1.118 119.171 120.300 -0.019 0.000 2.527 60 Y HA 0.204 4.755 4.550 0.000 0.000 0.247 60 Y C 0.721 176.609 175.900 -0.019 0.000 1.138 60 Y CA -0.128 57.962 58.100 -0.016 0.000 1.228 60 Y CB 1.518 39.968 38.460 -0.017 0.000 1.252 60 Y HN 0.419 nan 8.280 nan 0.000 0.531 61 S N 0.398 116.135 115.700 0.060 0.000 2.569 61 S HA 0.268 4.738 4.470 0.000 0.000 0.280 61 S C 0.133 174.730 174.600 -0.005 0.000 1.111 61 S CA -0.647 57.569 58.200 0.027 0.000 0.887 61 S CB 0.821 64.033 63.200 0.021 0.000 1.095 61 S HN 0.348 nan 8.310 nan 0.000 0.476 62 N N 2.637 121.332 118.700 -0.007 0.000 2.280 62 N HA 0.015 4.755 4.740 0.000 0.000 0.192 62 N C -0.027 175.473 175.510 -0.015 0.000 1.109 62 N CA -0.186 52.855 53.050 -0.016 0.000 0.855 62 N CB -0.399 38.080 38.487 -0.014 0.000 0.974 62 N HN 0.564 nan 8.380 nan 0.000 0.482 63 N N 1.743 120.436 118.700 -0.013 0.000 2.470 63 N HA -0.012 4.728 4.740 0.000 0.000 0.268 63 N C 0.752 176.253 175.510 -0.016 0.000 1.136 63 N CA -0.010 53.031 53.050 -0.014 0.000 0.961 63 N CB 1.274 39.752 38.487 -0.015 0.000 1.067 63 N HN 0.209 nan 8.380 nan 0.000 0.468 64 K N 3.467 123.857 120.400 -0.016 0.000 2.032 64 K HA -0.185 4.135 4.320 0.000 0.000 0.209 64 K C 0.560 177.151 176.600 -0.016 0.000 1.048 64 K CA 1.690 57.967 56.287 -0.017 0.000 0.927 64 K CB 0.122 32.613 32.500 -0.015 0.000 0.712 64 K HN 0.549 nan 8.250 nan 0.000 0.441 65 D N 0.590 120.981 120.400 -0.015 0.000 2.117 65 D HA -0.145 4.495 4.640 0.000 0.000 0.197 65 D C 1.791 178.079 176.300 -0.020 0.000 0.987 65 D CA 1.265 55.255 54.000 -0.016 0.000 0.829 65 D CB -0.079 40.712 40.800 -0.015 0.000 0.961 65 D HN 0.437 nan 8.370 nan 0.000 0.460 66 E N 0.333 120.518 120.200 -0.024 0.000 2.072 66 E HA -0.078 4.272 4.350 0.000 0.000 0.191 66 E C 2.410 178.995 176.600 -0.024 0.000 0.985 66 E CA 0.325 56.706 56.400 -0.032 0.000 0.801 66 E CB -0.006 29.675 29.700 -0.033 0.000 0.750 66 E HN 0.281 nan 8.360 nan 0.000 0.452 67 I N 1.530 122.091 120.570 -0.014 0.000 2.163 67 I HA -0.309 3.861 4.170 0.000 0.000 0.243 67 I C 2.310 178.425 176.117 -0.003 0.000 1.085 67 I CA 1.425 62.721 61.300 -0.007 0.000 1.347 67 I CB -0.272 37.719 38.000 -0.015 0.000 1.044 67 I HN 0.118 nan 8.210 nan 0.000 0.408 68 E N 0.170 120.366 120.200 -0.008 0.000 2.077 68 E HA -0.182 4.168 4.350 0.000 0.000 0.193 68 E C 2.336 178.937 176.600 0.002 0.000 0.989 68 E CA 1.396 57.793 56.400 -0.004 0.000 0.800 68 E CB -0.071 29.625 29.700 -0.007 0.000 0.746 68 E HN 0.290 nan 8.360 nan 0.000 0.452 69 V N 2.204 122.114 119.914 -0.007 0.000 2.295 69 V HA -0.283 3.838 4.120 0.000 0.000 0.246 69 V C 1.965 178.060 176.094 0.001 0.000 1.049 69 V CA 1.706 64.000 62.300 -0.010 0.000 1.024 69 V CB -0.526 31.277 31.823 -0.033 0.000 0.648 69 V HN 0.311 nan 8.190 nan 0.000 0.447 70 N N -0.166 118.530 118.700 -0.005 0.000 2.223 70 N HA -0.185 4.556 4.740 0.000 0.000 0.185 70 N C 1.832 177.406 175.510 0.107 0.000 1.016 70 N CA 1.434 54.507 53.050 0.038 0.000 0.863 70 N CB -0.119 38.389 38.487 0.036 0.000 0.983 70 N HN 0.631 nan 8.380 nan 0.000 0.429 71 E N 0.821 121.061 120.200 0.067 0.000 2.077 71 E HA -0.109 4.242 4.350 0.000 0.000 0.193 71 E C 2.085 178.731 176.600 0.078 0.000 0.989 71 E CA 0.686 57.125 56.400 0.065 0.000 0.800 71 E CB -0.048 29.665 29.700 0.023 0.000 0.746 71 E HN 0.342 nan 8.360 nan 0.000 0.452 72 I N 1.093 121.699 120.570 0.060 0.000 2.163 72 I HA -0.307 3.863 4.170 0.000 0.000 0.243 72 I C 2.360 178.533 176.117 0.093 0.000 1.085 72 I CA 1.114 62.448 61.300 0.056 0.000 1.347 72 I CB -0.257 37.762 38.000 0.032 0.000 1.044 72 I HN 0.115 nan 8.210 nan 0.000 0.408 73 L N 0.366 121.665 121.223 0.127 0.000 2.046 73 L HA -0.194 4.146 4.340 0.000 0.000 0.208 73 L C 2.835 179.923 176.870 0.363 0.000 1.077 73 L CA 1.336 56.298 54.840 0.205 0.000 0.747 73 L CB -0.837 41.325 42.059 0.170 0.000 0.896 73 L HN 0.261 nan 8.230 nan 0.000 0.432 74 A N -0.170 122.871 122.820 0.369 0.000 1.930 74 A HA -0.236 4.084 4.320 0.000 0.000 0.217 74 A C 2.265 180.024 177.584 0.291 0.000 1.175 74 A CA 1.662 53.899 52.037 0.333 0.000 0.627 74 A CB -0.447 18.735 19.000 0.304 0.000 0.815 74 A HN 0.458 nan 8.150 nan 0.000 0.443 75 E N -0.016 120.299 120.200 0.192 0.000 2.077 75 E HA -0.220 4.131 4.350 0.000 0.000 0.193 75 E C 1.897 178.574 176.600 0.127 0.000 0.989 75 E CA 1.363 57.847 56.400 0.141 0.000 0.800 75 E CB -0.133 29.605 29.700 0.063 0.000 0.746 75 E HN 0.729 nan 8.360 nan 0.000 0.452 76 E N 0.076 120.330 120.200 0.090 0.000 2.077 76 E HA -0.212 4.138 4.350 0.000 0.000 0.193 76 E C 2.065 178.656 176.600 -0.015 0.000 0.989 76 E CA 0.841 57.257 56.400 0.028 0.000 0.800 76 E CB -0.142 29.557 29.700 -0.002 0.000 0.746 76 E HN 0.342 nan 8.360 nan 0.000 0.452 77 A N 1.055 123.880 122.820 0.008 0.000 1.858 77 A HA -0.180 4.140 4.320 0.000 0.000 0.216 77 A C 1.963 179.467 177.584 -0.133 0.000 1.190 77 A CA 1.210 53.159 52.037 -0.148 0.000 0.617 77 A CB -0.932 17.950 19.000 -0.197 0.000 0.827 77 A HN 0.182 nan 8.150 nan 0.000 0.443 78 F N 0.758 120.699 119.950 -0.015 0.000 2.161 78 F HA -0.215 4.312 4.527 0.000 0.000 0.300 78 F C 2.259 178.043 175.800 -0.026 0.000 1.089 78 F CA 1.701 59.701 58.000 -0.001 0.000 1.282 78 F CB -0.237 38.741 39.000 -0.036 0.000 1.010 78 F HN 0.224 nan 8.300 nan 0.000 0.485 79 N N 0.071 118.855 118.700 0.140 0.000 2.289 79 N HA -0.115 4.626 4.740 0.000 0.000 0.184 79 N C 2.105 177.619 175.510 0.007 0.000 1.016 79 N CA 1.181 54.272 53.050 0.068 0.000 0.872 79 N CB -0.940 37.572 38.487 0.041 0.000 0.973 79 N HN 0.368 nan 8.380 nan 0.000 0.433 80 G N -0.603 108.131 108.800 -0.109 0.000 2.394 80 G HA2 -0.184 3.776 3.960 0.000 0.000 0.214 80 G HA3 -0.184 3.776 3.960 0.000 0.000 0.214 80 G C 1.290 176.090 174.900 -0.168 0.000 1.176 80 G CA 0.179 45.150 45.100 -0.215 0.000 0.786 80 G HN 0.338 nan 8.290 nan 0.000 0.533 81 W N 0.966 122.164 121.300 -0.171 0.000 2.374 81 W HA 0.107 4.767 4.660 0.000 0.000 0.288 81 W C 2.710 179.211 176.519 -0.030 0.000 1.218 81 W CA 0.929 58.172 57.345 -0.170 0.000 1.245 81 W CB 0.206 29.313 29.460 -0.588 0.000 1.126 81 W HN 0.149 nan 8.180 nan 0.000 0.545 82 K N -0.825 119.692 120.400 0.194 0.000 2.242 82 K HA 0.034 4.354 4.320 0.000 0.000 0.200 82 K C 1.175 177.860 176.600 0.143 0.000 1.050 82 K CA 0.790 57.196 56.287 0.197 0.000 0.981 82 K CB -0.033 32.579 32.500 0.187 0.000 0.795 82 K HN 0.090 nan 8.250 nan 0.000 0.477 83 N N 0.244 119.010 118.700 0.109 0.000 2.239 83 N HA -0.044 4.696 4.740 0.000 0.000 0.208 83 N C -0.441 175.112 175.510 0.072 0.000 1.200 83 N CA 0.167 53.264 53.050 0.078 0.000 0.895 83 N CB 0.626 39.149 38.487 0.060 0.000 1.085 83 N HN 0.052 nan 8.380 nan 0.000 0.500 84 D N 2.383 122.840 120.400 0.095 0.000 2.336 84 D HA 0.178 4.819 4.640 0.000 0.000 0.249 84 D C -1.666 174.683 176.300 0.083 0.000 1.213 84 D CA -1.953 52.110 54.000 0.105 0.000 0.870 84 D CB 1.878 42.798 40.800 0.199 0.000 1.076 84 D HN -0.047 nan 8.370 nan 0.000 0.483 85 P HA -0.157 nan 4.420 nan 0.000 0.218 85 P C 1.483 178.747 177.300 -0.060 0.000 1.146 85 P CA 0.394 63.487 63.100 -0.013 0.000 0.813 85 P CB 0.251 31.935 31.700 -0.026 0.000 0.778 86 L N -2.121 119.024 121.223 -0.130 0.000 2.083 86 L HA -0.073 4.267 4.340 0.000 0.000 0.209 86 L C 1.752 178.436 176.870 -0.309 0.000 1.083 86 L CA 1.989 56.640 54.840 -0.315 0.000 0.752 86 L CB -0.938 40.756 42.059 -0.608 0.000 0.899 86 L HN -0.127 nan 8.230 nan 0.000 0.433 87 F N -1.243 118.755 119.950 0.080 0.000 2.678 87 F HA 0.151 4.678 4.527 0.000 0.000 0.291 87 F C 2.132 178.104 175.800 0.287 0.000 1.123 87 F CA 0.062 58.187 58.000 0.208 0.000 1.395 87 F CB -0.365 38.541 39.000 -0.157 0.000 1.121 87 F HN -0.118 nan 8.300 nan 0.000 0.592 88 K N 0.581 121.139 120.400 0.262 0.000 2.089 88 K HA -0.197 4.123 4.320 0.000 0.000 0.210 88 K C -0.725 175.871 176.600 -0.007 0.000 1.048 88 K CA 1.936 58.322 56.287 0.165 0.000 0.926 88 K CB -1.488 31.052 32.500 0.068 0.000 0.714 88 K HN 0.211 nan 8.250 nan 0.000 0.448 89 P HA -0.130 nan 4.420 nan 0.000 0.228 89 P C 0.295 177.259 177.300 -0.560 0.000 1.151 89 P CA 1.195 63.977 63.100 -0.530 0.000 0.770 89 P CB 0.043 31.251 31.700 -0.820 0.000 0.786 90 Y N -3.817 116.584 120.300 0.169 0.000 2.444 90 Y HA 0.221 4.771 4.550 0.000 0.000 0.249 90 Y C 0.755 176.713 175.900 0.098 0.000 1.134 90 Y CA -0.836 57.404 58.100 0.233 0.000 1.261 90 Y CB -0.537 38.206 38.460 0.471 0.000 1.143 90 Y HN -0.113 nan 8.280 nan 0.000 0.523 91 Y N 2.061 122.318 120.300 -0.072 0.000 2.326 91 Y HA 0.406 4.957 4.550 0.001 0.000 0.337 91 Y C -0.503 175.061 175.900 -0.561 0.000 1.023 91 Y CA -1.462 56.462 58.100 -0.293 0.000 1.143 91 Y CB 0.321 38.715 38.460 -0.109 0.000 1.183 91 Y HN 0.078 nan 8.280 nan 0.000 0.485 92 H N 5.409 123.712 119.070 -1.278 0.000 2.685 92 H HA 0.110 4.666 4.556 0.000 0.000 0.307 92 H C -1.002 173.642 175.328 -1.139 0.000 1.017 92 H CA -0.737 54.618 56.048 -1.154 0.000 1.237 92 H CB 1.259 30.154 29.762 -1.445 0.000 1.409 92 H HN 0.640 nan 8.280 nan 0.000 0.488 93 D N 3.305 123.203 120.400 -0.838 0.000 2.435 93 D HA -0.013 4.628 4.640 0.000 0.000 0.230 93 D C 1.132 177.353 176.300 -0.131 0.000 1.215 93 D CA -0.025 53.721 54.000 -0.423 0.000 0.947 93 D CB 0.554 41.247 40.800 -0.178 0.000 1.048 93 D HN 0.629 nan 8.370 nan 0.000 0.512 94 T N 0.154 114.699 114.554 -0.015 0.000 3.001 94 T HA 0.429 4.780 4.350 0.000 0.000 0.251 94 T C 1.066 175.861 174.700 0.159 0.000 1.040 94 T CA 0.284 62.463 62.100 0.133 0.000 0.985 94 T CB 0.217 69.266 68.868 0.301 0.000 1.011 94 T HN 0.546 nan 8.240 nan 0.000 0.509 95 G N 1.060 109.919 108.800 0.097 0.000 2.756 95 G HA2 0.206 4.166 3.960 0.000 0.000 0.678 95 G HA3 0.206 4.166 3.960 0.000 0.000 0.678 95 G C -1.331 173.643 174.900 0.123 0.000 1.349 95 G CA -0.465 44.638 45.100 0.005 0.000 0.847 95 G HN 1.156 nan 8.290 nan 0.000 0.548 96 L N -0.385 120.859 121.223 0.036 0.000 2.588 96 L HA 0.822 5.162 4.340 0.000 0.000 0.263 96 L C -0.521 176.491 176.870 0.237 0.000 0.935 96 L CA -0.723 54.205 54.840 0.147 0.000 0.891 96 L CB 1.566 43.664 42.059 0.065 0.000 1.318 96 L HN 1.447 nan 8.230 nan 0.000 0.409 100 A N -0.642 122.079 122.820 -0.165 0.000 2.529 100 A HA 0.881 5.201 4.320 0.000 0.000 0.296 100 A C 0.098 177.531 177.584 -0.251 0.000 1.205 100 A CA -0.193 51.694 52.037 -0.249 0.000 0.671 100 A CB 0.635 19.518 19.000 -0.195 0.000 1.301 100 A HN 1.437 nan 8.150 nan 0.000 0.450 101 C N -0.766 118.393 119.300 -0.236 0.000 2.638 101 C HA 0.382 4.842 4.460 0.000 0.000 0.470 101 C C 1.494 176.420 174.990 -0.107 0.000 1.382 101 C CA 0.782 59.709 59.018 -0.152 0.000 2.604 101 C CB -0.468 27.179 27.740 -0.154 0.000 2.937 101 C HN 1.029 nan 8.230 nan 0.000 0.556 102 S N 1.427 117.041 115.700 -0.142 0.000 2.645 102 S HA 0.197 4.667 4.470 0.000 0.000 0.266 102 S C 0.742 175.269 174.600 -0.122 0.000 1.258 102 S CA -0.021 58.111 58.200 -0.115 0.000 0.990 102 S CB 0.527 63.654 63.200 -0.122 0.000 0.967 102 S HN 0.412 nan 8.310 nan 0.000 0.556 103 Q N 0.852 120.604 119.800 -0.079 0.000 2.084 103 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 103 Q C 1.908 177.851 176.000 -0.095 0.000 0.978 103 Q CA 1.890 57.654 55.803 -0.064 0.000 0.844 103 Q CB -0.627 28.094 28.738 -0.029 0.000 0.898 103 Q HN 0.831 nan 8.270 nan 0.000 0.426 104 E N -0.068 120.063 120.200 -0.115 0.000 2.106 104 E HA -0.096 4.254 4.350 0.000 0.000 0.192 104 E C 1.994 178.349 176.600 -0.408 0.000 0.984 104 E CA 1.186 57.505 56.400 -0.135 0.000 0.806 104 E CB -0.624 29.074 29.700 -0.003 0.000 0.750 104 E HN 0.492 nan 8.360 nan 0.000 0.458 105 G N 0.487 108.932 108.800 -0.591 0.000 2.418 105 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 105 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 105 G C 1.518 176.211 174.900 -0.346 0.000 1.158 105 G CA 0.563 45.230 45.100 -0.722 0.000 0.771 105 G HN 0.169 nan 8.290 nan 0.000 0.545 106 L N 0.264 121.363 121.223 -0.207 0.000 2.141 106 L HA -0.015 4.325 4.340 0.000 0.000 0.209 106 L C 2.486 179.324 176.870 -0.053 0.000 1.094 106 L CA 0.831 55.614 54.840 -0.095 0.000 0.763 106 L CB -0.296 41.728 42.059 -0.058 0.000 0.908 106 L HN 0.060 nan 8.230 nan 0.000 0.437 107 D N -0.046 120.314 120.400 -0.066 0.000 2.092 107 D HA -0.226 4.414 4.640 0.000 0.000 0.193 107 D C 2.256 178.546 176.300 -0.017 0.000 0.994 107 D CA 1.145 55.130 54.000 -0.025 0.000 0.828 107 D CB -0.057 40.739 40.800 -0.007 0.000 0.963 107 D HN 0.024 nan 8.370 nan 0.000 0.450 108 R N 0.402 120.883 120.500 -0.032 0.000 2.096 108 R HA -0.073 4.267 4.340 0.000 0.000 0.235 108 R C 2.135 178.419 176.300 -0.026 0.000 1.127 108 R CA 0.750 56.864 56.100 0.025 0.000 0.968 108 R CB -0.929 29.463 30.300 0.154 0.000 0.861 108 R HN 0.184 nan 8.270 nan 0.000 0.440 109 L N 0.025 121.220 121.223 -0.048 0.000 2.042 109 L HA 0.015 4.355 4.340 0.000 0.000 0.210 109 L C 2.095 178.959 176.870 -0.010 0.000 1.076 109 L CA 2.368 57.195 54.840 -0.021 0.000 0.749 109 L CB -1.147 40.925 42.059 0.022 0.000 0.893 109 L HN 0.343 nan 8.230 nan 0.000 0.432 110 G N -1.317 107.485 108.800 0.003 0.000 2.440 110 G HA2 -0.218 3.743 3.960 0.000 0.000 0.218 110 G HA3 -0.218 3.743 3.960 0.000 0.000 0.218 110 G C 1.530 176.383 174.900 -0.078 0.000 1.154 110 G CA 1.081 46.163 45.100 -0.031 0.000 0.767 110 G HN 0.338 nan 8.290 nan 0.000 0.552 111 V N 0.483 120.356 119.914 -0.067 0.000 2.427 111 V HA -0.126 3.994 4.120 0.000 0.000 0.248 111 V C 2.928 178.935 176.094 -0.146 0.000 1.051 111 V CA 1.868 64.117 62.300 -0.084 0.000 1.048 111 V CB -0.408 31.383 31.823 -0.053 0.000 0.666 111 V HN 0.320 nan 8.190 nan 0.000 0.456 112 R N -0.521 119.870 120.500 -0.180 0.000 2.062 112 R HA -0.062 4.279 4.340 0.000 0.000 0.229 112 R C 2.144 178.305 176.300 -0.232 0.000 1.128 112 R CA 1.386 57.317 56.100 -0.282 0.000 0.960 112 R CB -0.346 29.765 30.300 -0.316 0.000 0.855 112 R HN 0.405 nan 8.270 nan 0.000 0.432 113 V N 0.154 119.955 119.914 -0.188 0.000 2.825 113 V HA 0.008 4.128 4.120 0.000 0.000 0.246 113 V C 0.534 176.488 176.094 -0.233 0.000 1.068 113 V CA 0.234 62.413 62.300 -0.203 0.000 1.088 113 V CB -0.450 31.257 31.823 -0.194 0.000 0.733 113 V HN 0.375 nan 8.190 nan 0.000 0.468 114 R N -0.388 119.982 120.500 -0.217 0.000 3.127 114 R HA -0.163 4.177 4.340 0.000 0.000 0.247 114 R C -1.676 174.467 176.300 -0.261 0.000 0.896 114 R CA 0.543 56.525 56.100 -0.197 0.000 0.624 114 R CB -1.554 28.659 30.300 -0.144 0.000 1.154 114 R HN 0.446 nan 8.270 nan 0.000 0.474 115 P HA -0.153 nan 4.420 nan 0.000 0.220 115 P C 1.437 178.578 177.300 -0.266 0.000 1.148 115 P CA 1.788 64.578 63.100 -0.517 0.000 0.803 115 P CB 0.081 31.202 31.700 -0.964 0.000 0.782 116 G N 0.281 108.971 108.800 -0.184 0.000 2.559 116 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 116 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 116 G C 1.421 176.262 174.900 -0.099 0.000 1.126 116 G CA 0.291 45.325 45.100 -0.110 0.000 0.778 116 G HN 0.237 nan 8.290 nan 0.000 0.543 117 E N -0.058 120.071 120.200 -0.118 0.000 2.447 117 E HA 0.027 4.377 4.350 0.000 0.000 0.195 117 E C -0.281 176.258 176.600 -0.100 0.000 1.028 117 E CA 0.198 56.538 56.400 -0.099 0.000 0.876 117 E CB 0.670 30.310 29.700 -0.100 0.000 0.885 117 E HN 0.292 nan 8.360 nan 0.000 0.500 118 D N 0.501 120.830 120.400 -0.118 0.000 2.358 118 D HA 0.119 4.759 4.640 0.000 0.000 0.253 118 D C -1.924 174.322 176.300 -0.091 0.000 1.288 118 D CA -2.021 51.914 54.000 -0.108 0.000 0.950 118 D CB 1.544 42.267 40.800 -0.129 0.000 1.197 118 D HN -0.214 nan 8.370 nan 0.000 0.550 119 P HA -0.056 nan 4.420 nan 0.000 0.225 119 P C 0.421 177.700 177.300 -0.035 0.000 1.148 119 P CA 0.663 63.737 63.100 -0.043 0.000 0.779 119 P CB 0.378 32.057 31.700 -0.036 0.000 0.780 120 N N -0.651 118.020 118.700 -0.049 0.000 2.463 120 N HA 0.051 4.791 4.740 0.000 0.000 0.181 120 N C 0.595 176.079 175.510 -0.043 0.000 1.078 120 N CA -0.197 52.826 53.050 -0.045 0.000 0.902 120 N CB -0.238 38.212 38.487 -0.061 0.000 0.970 120 N HN 0.162 nan 8.380 nan 0.000 0.451 121 L N 1.414 122.612 121.223 -0.042 0.000 2.461 121 L HA 0.133 4.473 4.340 0.000 0.000 0.272 121 L C -0.085 176.830 176.870 0.074 0.000 1.197 121 L CA -0.294 54.545 54.840 -0.002 0.000 0.836 121 L CB 0.653 42.706 42.059 -0.011 0.000 1.105 121 L HN -0.128 nan 8.230 nan 0.000 0.477 122 V N 1.954 121.944 119.914 0.127 0.000 2.398 122 V HA 0.220 4.340 4.120 0.000 0.000 0.286 122 V C 0.072 176.243 176.094 0.130 0.000 1.026 122 V CA -0.699 61.676 62.300 0.126 0.000 0.868 122 V CB 1.491 33.396 31.823 0.137 0.000 0.982 122 V HN 0.718 nan 8.190 nan 0.000 0.443 123 E N 4.653 124.895 120.200 0.071 0.000 2.229 123 E HA 0.493 4.843 4.350 0.000 0.000 0.283 123 E C -1.342 175.162 176.600 -0.160 0.000 1.030 123 E CA -0.437 55.922 56.400 -0.068 0.000 0.836 123 E CB 0.839 30.518 29.700 -0.035 0.000 1.068 123 E HN 0.592 nan 8.360 nan 0.000 0.401 124 L N 4.092 125.150 121.223 -0.275 0.000 2.341 124 L HA 0.392 4.733 4.340 0.000 0.000 0.278 124 L C 0.747 177.484 176.870 -0.221 0.000 1.005 124 L CA -0.462 54.137 54.840 -0.402 0.000 0.818 124 L CB 1.844 43.364 42.059 -0.899 0.000 1.259 124 L HN 0.719 nan 8.230 nan 0.000 0.418 125 T N -1.827 112.669 114.554 -0.095 0.000 3.080 125 T HA 0.293 4.643 4.350 0.000 0.000 0.280 125 T C 0.576 175.379 174.700 0.172 0.000 0.926 125 T CA -0.370 61.782 62.100 0.087 0.000 0.883 125 T CB 0.356 69.236 68.868 0.020 0.000 1.194 125 T HN 0.455 nan 8.240 nan 0.000 0.541 126 R N 1.238 121.813 120.500 0.125 0.000 2.670 126 R HA 0.480 4.820 4.340 0.000 0.000 0.289 126 R C -2.399 174.034 176.300 0.222 0.000 0.965 126 R CA -2.326 53.853 56.100 0.132 0.000 0.899 126 R CB 1.721 32.041 30.300 0.034 0.000 1.173 126 R HN -0.147 nan 8.270 nan 0.000 0.456 127 P HA -0.264 nan 4.420 nan 0.000 0.216 127 P C 0.782 178.134 177.300 0.087 0.000 1.150 127 P CA 1.379 64.596 63.100 0.195 0.000 0.843 127 P CB 0.220 31.998 31.700 0.130 0.000 0.787 128 E N 0.165 120.384 120.200 0.031 0.000 2.153 128 E HA -0.251 4.099 4.350 0.000 0.000 0.194 128 E C 1.889 178.427 176.600 -0.103 0.000 0.988 128 E CA 1.053 57.437 56.400 -0.027 0.000 0.811 128 E CB -0.919 28.767 29.700 -0.025 0.000 0.746 128 E HN 0.305 nan 8.360 nan 0.000 0.466 129 Q N -0.207 119.502 119.800 -0.152 0.000 2.119 129 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 129 Q C 1.859 177.583 176.000 -0.460 0.000 0.972 129 Q CA 1.590 57.207 55.803 -0.309 0.000 0.847 129 Q CB -0.171 28.329 28.738 -0.397 0.000 0.903 129 Q HN 0.353 nan 8.270 nan 0.000 0.433 130 F N 0.520 120.183 119.950 -0.478 0.000 2.146 130 F HA -0.099 4.428 4.527 0.000 0.000 0.298 130 F C 2.336 177.716 175.800 -0.699 0.000 1.096 130 F CA 0.998 58.506 58.000 -0.820 0.000 1.275 130 F CB -0.121 37.850 39.000 -1.715 0.000 1.008 130 F HN -0.062 nan 8.300 nan 0.000 0.480 131 R N 0.157 120.475 120.500 -0.303 0.000 2.127 131 R HA -0.186 4.155 4.340 0.000 0.000 0.238 131 R C 1.919 178.153 176.300 -0.110 0.000 1.134 131 R CA 1.313 57.355 56.100 -0.097 0.000 0.975 131 R CB -0.411 29.888 30.300 -0.001 0.000 0.865 131 R HN 0.065 nan 8.270 nan 0.000 0.447 132 K N 1.310 121.612 120.400 -0.162 0.000 2.504 132 K HA 0.008 4.328 4.320 0.000 0.000 0.195 132 K C 1.599 178.088 176.600 -0.186 0.000 1.036 132 K CA 0.552 56.749 56.287 -0.150 0.000 0.984 132 K CB -0.066 32.342 32.500 -0.153 0.000 0.788 132 K HN 0.132 nan 8.250 nan 0.000 0.488 133 L N -0.395 120.680 121.223 -0.248 0.000 2.362 133 L HA 0.044 4.385 4.340 0.000 0.000 0.219 133 L C 0.760 177.546 176.870 -0.140 0.000 1.134 133 L CA 0.336 54.995 54.840 -0.301 0.000 0.807 133 L CB -0.289 41.539 42.059 -0.385 0.000 0.927 133 L HN 0.130 nan 8.230 nan 0.000 0.447 134 A N -1.254 121.520 122.820 -0.077 0.000 2.527 134 A HA 0.710 5.030 4.320 0.000 0.000 0.293 134 A C -2.550 175.005 177.584 -0.048 0.000 1.117 134 A CA -1.398 50.623 52.037 -0.028 0.000 0.723 134 A CB 0.750 19.760 19.000 0.018 0.000 1.313 134 A HN -0.199 nan 8.150 nan 0.000 0.411 135 P HA 0.132 nan 4.420 nan 0.000 0.268 135 P C -0.302 176.952 177.300 -0.078 0.000 1.208 135 P CA -0.027 63.035 63.100 -0.062 0.000 0.777 135 P CB 0.349 32.009 31.700 -0.067 0.000 0.875 136 E N 1.133 121.296 120.200 -0.061 0.000 2.529 136 E HA 0.149 4.499 4.350 0.000 0.000 0.259 136 E C 1.088 177.641 176.600 -0.078 0.000 0.966 136 E CA 1.148 57.514 56.400 -0.056 0.000 0.937 136 E CB -0.595 29.080 29.700 -0.041 0.000 0.923 136 E HN 0.727 nan 8.360 nan 0.000 0.468 137 G N 2.342 111.097 108.800 -0.075 0.000 2.238 137 G HA2 -0.263 3.698 3.960 0.000 0.000 0.217 137 G HA3 -0.263 3.698 3.960 0.000 0.000 0.217 137 G C 0.692 175.500 174.900 -0.154 0.000 0.996 137 G CA 0.110 45.153 45.100 -0.095 0.000 0.632 137 G HN 0.461 nan 8.290 nan 0.000 0.503 138 V N 0.947 120.744 119.914 -0.195 0.000 2.391 138 V HA 0.321 4.441 4.120 0.000 0.000 0.237 138 V C 1.691 177.769 176.094 -0.026 0.000 1.046 138 V CA 1.451 63.593 62.300 -0.263 0.000 1.053 138 V CB -0.204 31.422 31.823 -0.329 0.000 0.704 138 V HN 0.262 nan 8.190 nan 0.000 0.475 139 L N 1.529 122.781 121.223 0.049 0.000 2.422 139 L HA 0.234 4.574 4.340 0.000 0.000 0.256 139 L C 1.214 178.177 176.870 0.155 0.000 1.202 139 L CA 0.167 55.116 54.840 0.182 0.000 1.119 139 L CB 0.144 42.389 42.059 0.310 0.000 1.383 139 L HN 0.394 nan 8.230 nan 0.000 0.411 140 Q N 0.944 120.778 119.800 0.056 0.000 2.432 140 Q HA 0.061 4.401 4.340 0.000 0.000 0.205 140 Q C 1.371 177.373 176.000 0.002 0.000 0.945 140 Q CA 0.203 56.020 55.803 0.023 0.000 0.924 140 Q CB 0.362 29.094 28.738 -0.011 0.000 1.016 140 Q HN 0.749 nan 8.270 nan 0.000 0.503 141 G N 0.546 109.301 108.800 -0.074 0.000 2.653 141 G HA2 -0.028 3.933 3.960 0.000 0.000 0.265 141 G HA3 -0.028 3.933 3.960 0.000 0.000 0.265 141 G C -0.140 174.676 174.900 -0.140 0.000 1.237 141 G CA -0.356 44.594 45.100 -0.250 0.000 0.946 141 G HN 0.038 nan 8.290 nan 0.000 0.522 142 D N -0.915 119.353 120.400 -0.220 0.000 2.349 142 D HA 0.047 4.687 4.640 0.000 0.000 0.214 142 D C 0.525 176.778 176.300 -0.078 0.000 1.063 142 D CA -0.153 53.807 54.000 -0.068 0.000 0.847 142 D CB -0.100 40.662 40.800 -0.064 0.000 0.933 142 D HN 0.320 nan 8.370 nan 0.000 0.513 143 F N 0.123 119.764 119.950 -0.516 0.000 2.907 143 F HA -0.193 4.334 4.527 0.000 0.000 0.244 143 F C -1.867 173.647 175.800 -0.477 0.000 1.007 143 F CA -0.396 56.992 58.000 -1.021 0.000 0.872 143 F CB -1.604 36.660 39.000 -1.228 0.000 0.767 143 F HN 0.034 nan 8.300 nan 0.000 0.837 144 P HA 0.212 nan 4.420 nan 0.000 0.269 144 P C 1.033 178.471 177.300 0.230 0.000 1.252 144 P CA 1.510 64.661 63.100 0.085 0.000 0.780 144 P CB 1.081 32.812 31.700 0.052 0.000 0.829 145 G N 2.349 111.256 108.800 0.179 0.000 2.179 145 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 145 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 145 G C -0.331 174.694 174.900 0.208 0.000 0.977 145 G CA -0.531 44.666 45.100 0.161 0.000 0.641 145 G HN 0.351 nan 8.290 nan 0.000 0.533 146 W N 1.652 122.887 121.300 -0.108 0.000 2.251 146 W HA 0.621 5.281 4.660 0.001 0.000 0.327 146 W C 0.650 177.181 176.519 0.020 0.000 1.361 146 W CA -0.194 57.038 57.345 -0.188 0.000 1.234 146 W CB 0.628 29.708 29.460 -0.633 0.000 1.212 146 W HN -0.056 nan 8.180 nan 0.000 0.557 147 K N 2.569 123.139 120.400 0.283 0.000 2.468 147 K HA 0.821 5.141 4.320 0.000 0.000 0.252 147 K C 0.025 176.719 176.600 0.157 0.000 0.932 147 K CA -0.811 55.636 56.287 0.267 0.000 0.794 147 K CB 2.308 34.848 32.500 0.067 0.000 1.241 147 K HN 0.643 nan 8.250 nan 0.000 0.428 148 G N 0.884 109.701 108.800 0.029 0.000 2.561 148 G HA2 0.542 4.502 3.960 0.000 0.000 0.310 148 G HA3 0.542 4.502 3.960 0.000 0.000 0.310 148 G C -2.096 172.538 174.900 -0.444 0.000 1.292 148 G CA -0.535 44.478 45.100 -0.146 0.000 0.811 148 G HN 0.279 nan 8.290 nan 0.000 0.482 149 Y N -0.612 119.745 120.300 0.095 0.000 2.373 149 Y HA 0.620 5.170 4.550 0.000 0.000 0.336 149 Y C -0.912 175.062 175.900 0.124 0.000 0.979 149 Y CA -0.853 57.285 58.100 0.063 0.000 1.080 149 Y CB 2.327 40.793 38.460 0.010 0.000 1.190 149 Y HN 0.498 nan 8.280 nan 0.000 0.446 150 F N 3.382 123.384 119.950 0.087 0.000 2.404 150 F HA 0.787 5.315 4.527 0.000 0.000 0.354 150 F C -0.286 175.539 175.800 0.042 0.000 1.122 150 F CA -1.402 56.621 58.000 0.038 0.000 1.080 150 F CB 0.707 39.688 39.000 -0.031 0.000 1.131 150 F HN 0.557 nan 8.300 nan 0.000 0.471 151 A N 7.073 129.542 122.820 -0.585 0.000 2.252 151 A HA 0.441 4.761 4.320 0.000 0.000 0.309 151 A C 0.918 177.901 177.584 -1.002 0.000 1.285 151 A CA -0.630 51.072 52.037 -0.559 0.000 0.900 151 A CB 0.337 19.172 19.000 -0.276 0.000 1.157 151 A HN 0.990 nan 8.150 nan 0.000 0.536 152 R N 1.369 121.420 120.500 -0.749 0.000 2.115 152 R HA -0.005 4.335 4.340 0.000 0.000 0.230 152 R C 0.677 176.823 176.300 -0.256 0.000 1.111 152 R CA 1.465 57.239 56.100 -0.543 0.000 0.976 152 R CB -0.151 30.050 30.300 -0.166 0.000 0.870 152 R HN 0.836 nan 8.270 nan 0.000 0.445 153 S N -3.745 111.839 115.700 -0.194 0.000 2.672 153 S HA 0.544 5.014 4.470 0.000 0.000 0.271 153 S C 0.431 174.996 174.600 -0.058 0.000 1.171 153 S CA -0.458 57.697 58.200 -0.076 0.000 0.817 153 S CB 1.531 64.712 63.200 -0.033 0.000 1.150 153 S HN 0.252 nan 8.310 nan 0.000 0.478 154 G N -0.620 108.194 108.800 0.024 0.000 2.159 154 G HA2 0.344 4.304 3.960 0.000 0.000 0.256 154 G HA3 0.344 4.304 3.960 0.000 0.000 0.256 154 G C 0.180 175.137 174.900 0.095 0.000 0.977 154 G CA 0.203 45.308 45.100 0.009 0.000 0.652 154 G HN 2.007 nan 8.290 nan 0.000 0.531 155 A N -1.921 121.024 122.820 0.209 0.000 2.610 155 A HA 1.121 5.442 4.320 0.000 0.000 0.291 155 A C 0.462 178.215 177.584 0.282 0.000 1.086 155 A CA 0.809 53.035 52.037 0.316 0.000 0.677 155 A CB 1.083 20.174 19.000 0.151 0.000 1.278 155 A HN 2.119 nan 8.150 nan 0.000 0.414 156 G N -0.742 108.253 108.800 0.324 0.000 2.552 156 G HA2 0.524 4.484 3.960 0.000 0.000 0.137 156 G HA3 0.524 4.484 3.960 0.000 0.000 0.137 156 G C -1.319 173.820 174.900 0.399 0.000 1.135 156 G CA 0.283 45.542 45.100 0.264 0.000 1.047 156 G HN 1.957 nan 8.290 nan 0.000 0.501 157 W N 0.057 121.458 121.300 0.169 0.000 3.083 157 W HA 0.846 5.506 4.660 0.000 0.000 0.333 157 W C -0.776 175.804 176.519 0.102 0.000 1.217 157 W CA -1.161 56.291 57.345 0.178 0.000 1.170 157 W CB 1.316 30.957 29.460 0.302 0.000 1.437 157 W HN 1.347 nan 8.180 nan 0.000 0.557 158 A N 1.829 124.797 122.820 0.247 0.000 2.374 158 A HA 0.389 4.709 4.320 0.000 0.000 0.317 158 A C -1.127 176.693 177.584 0.392 0.000 1.094 158 A CA -0.698 51.387 52.037 0.081 0.000 0.765 158 A CB 1.186 19.941 19.000 -0.407 0.000 1.268 158 A HN 0.742 nan 8.150 nan 0.000 0.438 159 H N 2.866 122.181 119.070 0.408 0.000 3.205 159 H HA 0.337 4.893 4.556 0.000 0.000 0.262 159 H C 1.239 176.686 175.328 0.198 0.000 1.333 159 H CA 0.518 56.795 56.048 0.383 0.000 1.499 159 H CB 0.733 30.765 29.762 0.449 0.000 1.609 159 H HN 0.722 nan 8.280 nan 0.000 0.498 160 A N 5.513 128.347 122.820 0.023 0.000 1.858 160 A HA -0.182 4.138 4.320 0.000 0.000 0.216 160 A C 2.529 180.202 177.584 0.147 0.000 1.190 160 A CA 1.419 53.348 52.037 -0.179 0.000 0.617 160 A CB -0.343 18.008 19.000 -1.083 0.000 0.827 160 A HN 0.720 nan 8.150 nan 0.000 0.443 161 R N 0.060 120.634 120.500 0.125 0.000 2.083 161 R HA -0.188 4.152 4.340 0.000 0.000 0.237 161 R C 1.958 178.339 176.300 0.133 0.000 1.137 161 R CA 2.119 58.314 56.100 0.158 0.000 0.951 161 R CB -0.516 29.878 30.300 0.156 0.000 0.851 161 R HN 0.740 nan 8.270 nan 0.000 0.434 162 N N -0.413 118.373 118.700 0.143 0.000 2.166 162 N HA -0.143 4.598 4.740 0.000 0.000 0.186 162 N C 1.742 176.924 175.510 -0.547 0.000 1.019 162 N CA 0.888 53.774 53.050 -0.274 0.000 0.856 162 N CB -0.108 38.074 38.487 -0.510 0.000 0.993 162 N HN 0.316 nan 8.380 nan 0.000 0.426 163 A N 1.175 123.787 122.820 -0.347 0.000 1.898 163 A HA -0.087 4.233 4.320 0.000 0.000 0.216 163 A C 2.113 179.775 177.584 0.131 0.000 1.181 163 A CA 0.844 52.811 52.037 -0.117 0.000 0.620 163 A CB -0.604 18.764 19.000 0.612 0.000 0.819 163 A HN 0.220 nan 8.150 nan 0.000 0.442 164 L N 0.011 121.376 121.223 0.237 0.000 2.017 164 L HA -0.112 4.228 4.340 0.000 0.000 0.208 164 L C 2.392 179.303 176.870 0.068 0.000 1.073 164 L CA 1.952 56.924 54.840 0.220 0.000 0.745 164 L CB -0.592 41.630 42.059 0.271 0.000 0.894 164 L HN 0.155 nan 8.230 nan 0.000 0.432 165 V N 0.020 119.931 119.914 -0.005 0.000 2.295 165 V HA -0.276 3.844 4.120 0.000 0.000 0.246 165 V C 2.810 178.844 176.094 -0.100 0.000 1.049 165 V CA 1.585 63.845 62.300 -0.066 0.000 1.024 165 V CB -1.363 30.418 31.823 -0.069 0.000 0.648 165 V HN 0.610 nan 8.190 nan 0.000 0.447 166 A N 0.101 122.843 122.820 -0.130 0.000 1.892 166 A HA -0.210 4.110 4.320 0.000 0.000 0.218 166 A C 2.421 179.919 177.584 -0.144 0.000 1.188 166 A CA 2.464 54.427 52.037 -0.123 0.000 0.631 166 A CB -0.864 18.070 19.000 -0.111 0.000 0.822 166 A HN 0.594 nan 8.150 nan 0.000 0.447 167 A N -0.385 122.366 122.820 -0.115 0.000 1.898 167 A HA 0.198 4.518 4.320 0.000 0.000 0.216 167 A C 2.525 180.085 177.584 -0.039 0.000 1.181 167 A CA 2.077 54.067 52.037 -0.079 0.000 0.620 167 A CB -1.038 18.036 19.000 0.122 0.000 0.819 167 A HN 1.094 nan 8.150 nan 0.000 0.442 168 A N -0.184 122.602 122.820 -0.058 0.000 1.902 168 A HA -0.166 4.155 4.320 0.000 0.000 0.217 168 A C 2.244 179.672 177.584 -0.260 0.000 1.181 168 A CA 1.523 53.445 52.037 -0.191 0.000 0.623 168 A CB -0.482 18.278 19.000 -0.399 0.000 0.818 168 A HN 0.539 nan 8.150 nan 0.000 0.443 169 R N -0.855 119.526 120.500 -0.198 0.000 2.096 169 R HA -0.164 4.176 4.340 0.000 0.000 0.235 169 R C 2.248 178.495 176.300 -0.088 0.000 1.127 169 R CA 1.583 57.593 56.100 -0.150 0.000 0.968 169 R CB -0.217 30.016 30.300 -0.112 0.000 0.861 169 R HN 0.654 nan 8.270 nan 0.000 0.440 170 E N 0.877 121.026 120.200 -0.084 0.000 2.072 170 E HA -0.100 4.250 4.350 0.000 0.000 0.191 170 E C 1.784 178.372 176.600 -0.020 0.000 0.985 170 E CA 1.475 57.835 56.400 -0.068 0.000 0.801 170 E CB -0.116 29.514 29.700 -0.118 0.000 0.750 170 E HN 0.294 nan 8.360 nan 0.000 0.452 171 A N 0.600 123.433 122.820 0.023 0.000 1.902 171 A HA -0.253 4.068 4.320 0.000 0.000 0.217 171 A C 2.260 179.941 177.584 0.161 0.000 1.181 171 A CA 1.816 53.918 52.037 0.109 0.000 0.623 171 A CB -0.769 18.370 19.000 0.230 0.000 0.818 171 A HN 0.445 nan 8.150 nan 0.000 0.443 172 Q N -0.301 119.604 119.800 0.174 0.000 2.096 172 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 172 Q C 1.598 177.641 176.000 0.072 0.000 0.982 172 Q CA 0.905 56.800 55.803 0.153 0.000 0.850 172 Q CB -0.103 28.652 28.738 0.029 0.000 0.901 172 Q HN 0.650 nan 8.270 nan 0.000 0.422 176 V N 1.965 121.928 119.914 0.082 0.000 2.585 176 V HA 0.234 4.354 4.120 0.000 0.000 0.296 176 V C 0.645 176.789 176.094 0.083 0.000 1.035 176 V CA 0.129 62.452 62.300 0.039 0.000 1.084 176 V CB 1.339 33.167 31.823 0.009 0.000 0.953 176 V HN 0.288 nan 8.190 nan 0.000 0.483 177 K N 4.671 125.055 120.400 -0.026 0.000 2.248 177 K HA 0.402 4.723 4.320 0.000 0.000 0.281 177 K C -1.203 175.329 176.600 -0.114 0.000 1.054 177 K CA -0.353 55.946 56.287 0.020 0.000 0.903 177 K CB 0.420 32.931 32.500 0.018 0.000 1.077 177 K HN 0.500 nan 8.250 nan 0.000 0.474 178 F N 3.931 123.862 119.950 -0.032 0.000 2.411 178 F HA 0.257 4.784 4.527 0.001 0.000 0.352 178 F C -0.211 175.554 175.800 -0.059 0.000 1.123 178 F CA -0.925 57.044 58.000 -0.052 0.000 1.044 178 F CB 1.675 40.659 39.000 -0.026 0.000 1.135 178 F HN 0.093 nan 8.300 nan 0.000 0.461 179 V N 3.221 123.127 119.914 -0.014 0.000 2.294 179 V HA 0.390 4.510 4.120 0.000 0.000 0.272 179 V C -0.065 176.022 176.094 -0.013 0.000 1.027 179 V CA -0.508 61.767 62.300 -0.043 0.000 0.823 179 V CB 0.954 32.639 31.823 -0.230 0.000 1.030 179 V HN 0.837 nan 8.190 nan 0.000 0.457 180 T N 1.110 115.697 114.554 0.055 0.000 2.908 180 T HA 0.928 5.278 4.350 0.000 0.000 0.290 180 T C 0.058 174.784 174.700 0.045 0.000 1.034 180 T CA -0.117 62.024 62.100 0.069 0.000 1.010 180 T CB 2.006 70.942 68.868 0.113 0.000 1.068 180 T HN 1.724 nan 8.240 nan 0.000 0.481 181 G N 0.716 109.533 108.800 0.028 0.000 2.612 181 G HA2 0.223 4.183 3.960 0.000 0.000 0.686 181 G HA3 0.223 4.183 3.960 0.000 0.000 0.686 181 G C -0.628 174.242 174.900 -0.050 0.000 1.274 181 G CA -0.564 44.522 45.100 -0.024 0.000 0.849 181 G HN 1.024 nan 8.290 nan 0.000 0.595 182 T N 2.317 116.816 114.554 -0.092 0.000 2.797 182 T HA 0.681 5.032 4.350 0.000 0.000 0.279 182 T C -0.837 173.843 174.700 -0.034 0.000 0.991 182 T CA -0.426 61.628 62.100 -0.076 0.000 0.979 182 T CB 2.202 70.984 68.868 -0.144 0.000 0.943 182 T HN 0.590 nan 8.240 nan 0.000 0.444 183 P HA -0.000 nan 4.420 nan 0.000 0.245 183 P C 1.412 178.741 177.300 0.048 0.000 1.203 183 P CA 0.243 63.354 63.100 0.018 0.000 0.792 183 P CB 0.396 32.114 31.700 0.030 0.000 0.997 184 Q N 0.666 120.501 119.800 0.058 0.000 2.181 184 Q HA -0.072 4.269 4.340 0.000 0.000 0.205 184 Q C 1.595 177.641 176.000 0.077 0.000 0.980 184 Q CA 2.282 58.149 55.803 0.107 0.000 0.862 184 Q CB -1.484 27.322 28.738 0.114 0.000 0.905 184 Q HN 0.280 nan 8.270 nan 0.000 0.429 185 G N 0.655 109.464 108.800 0.015 0.000 3.324 185 G HA2 0.088 4.049 3.960 0.000 0.000 0.251 185 G HA3 0.088 4.049 3.960 0.000 0.000 0.251 185 G C 0.192 175.080 174.900 -0.021 0.000 1.072 185 G CA -0.624 44.448 45.100 -0.047 0.000 0.787 185 G HN 0.211 nan 8.290 nan 0.000 0.537 186 R N 1.438 121.951 120.500 0.022 0.000 2.248 186 R HA 0.384 4.724 4.340 0.000 0.000 0.337 186 R C -0.590 175.760 176.300 0.083 0.000 1.106 186 R CA -0.276 55.859 56.100 0.059 0.000 0.959 186 R CB 0.539 30.872 30.300 0.055 0.000 1.075 186 R HN -0.062 nan 8.270 nan 0.000 0.480 187 V N 5.928 125.882 119.914 0.066 0.000 2.655 187 V HA -0.045 4.075 4.120 0.000 0.000 0.300 187 V C 1.350 177.606 176.094 0.269 0.000 1.044 187 V CA 0.216 62.552 62.300 0.060 0.000 1.095 187 V CB 1.392 33.086 31.823 -0.215 0.000 0.952 187 V HN 0.789 nan 8.190 nan 0.000 0.485 188 V N 1.285 121.346 119.914 0.246 0.000 3.523 188 V HA 0.411 4.531 4.120 0.000 0.000 0.255 188 V C 0.578 176.869 176.094 0.328 0.000 1.226 188 V CA 0.843 63.308 62.300 0.276 0.000 1.092 188 V CB 0.652 32.572 31.823 0.161 0.000 0.817 188 V HN 0.862 nan 8.190 nan 0.000 0.458 189 T N 0.217 114.953 114.554 0.303 0.000 2.957 189 T HA 0.521 4.872 4.350 0.000 0.000 0.336 189 T C -1.109 173.696 174.700 0.175 0.000 1.462 189 T CA -0.531 61.763 62.100 0.325 0.000 1.073 189 T CB 1.438 70.456 68.868 0.249 0.000 1.319 189 T HN 0.292 nan 8.240 nan 0.000 0.485 190 L N 3.254 124.567 121.223 0.150 0.000 2.466 190 L HA 0.525 4.865 4.340 0.000 0.000 0.257 190 L C 0.265 177.005 176.870 -0.217 0.000 1.189 190 L CA -0.782 53.950 54.840 -0.181 0.000 0.813 190 L CB 0.423 42.186 42.059 -0.494 0.000 1.118 190 L HN 0.569 nan 8.230 nan 0.000 0.471 191 I N 1.378 121.757 120.570 -0.318 0.000 2.301 191 I HA 0.169 4.339 4.170 0.000 0.000 0.292 191 I C -0.726 175.159 176.117 -0.386 0.000 1.046 191 I CA 0.109 61.289 61.300 -0.200 0.000 1.282 191 I CB 0.276 38.205 38.000 -0.119 0.000 1.409 191 I HN 0.253 nan 8.210 nan 0.000 0.484 192 F N 5.567 125.450 119.950 -0.112 0.000 2.361 192 F HA 0.410 4.937 4.527 0.000 0.000 0.364 192 F C 0.425 176.160 175.800 -0.108 0.000 1.120 192 F CA -0.406 57.492 58.000 -0.170 0.000 1.102 192 F CB 0.985 39.875 39.000 -0.183 0.000 1.183 192 F HN 0.429 nan 8.300 nan 0.000 0.476 193 E N 3.831 124.043 120.200 0.019 0.000 2.274 193 E HA 0.215 4.565 4.350 0.000 0.000 0.269 193 E C -0.724 175.885 176.600 0.016 0.000 0.891 193 E CA -0.637 55.773 56.400 0.016 0.000 0.784 193 E CB 0.830 30.520 29.700 -0.015 0.000 1.225 193 E HN 0.603 nan 8.360 nan 0.000 0.412 194 N N 4.022 122.740 118.700 0.031 0.000 2.714 194 N HA -0.248 4.492 4.740 0.000 0.000 0.252 194 N C -0.790 174.754 175.510 0.056 0.000 1.014 194 N CA 1.503 54.572 53.050 0.033 0.000 0.735 194 N CB -1.502 36.992 38.487 0.013 0.000 0.924 194 N HN 0.949 nan 8.380 nan 0.000 0.540 195 N N -1.560 117.196 118.700 0.095 0.000 2.725 195 N HA -0.228 4.513 4.740 0.000 0.000 0.249 195 N C -0.829 174.820 175.510 0.232 0.000 1.103 195 N CA 1.231 54.390 53.050 0.182 0.000 0.707 195 N CB -0.270 38.311 38.487 0.157 0.000 1.043 195 N HN 0.582 nan 8.380 nan 0.000 0.553 196 D N -0.938 119.512 120.400 0.083 0.000 2.579 196 D HA 0.485 5.125 4.640 0.000 0.000 0.257 196 D C -1.073 175.080 176.300 -0.245 0.000 1.176 196 D CA -0.400 53.606 54.000 0.010 0.000 0.914 196 D CB 2.011 42.827 40.800 0.026 0.000 1.431 196 D HN -0.139 nan 8.370 nan 0.000 0.454 197 V N 2.951 122.668 119.914 -0.329 0.000 2.370 197 V HA 0.347 4.467 4.120 0.000 0.000 0.279 197 V C 0.647 176.571 176.094 -0.283 0.000 1.029 197 V CA -0.456 61.541 62.300 -0.506 0.000 0.870 197 V CB 1.562 33.024 31.823 -0.603 0.000 0.984 197 V HN 0.435 nan 8.190 nan 0.000 0.451 198 K N 3.272 123.520 120.400 -0.254 0.000 2.373 198 K HA 0.487 4.807 4.320 0.000 0.000 0.202 198 K C 0.677 177.212 176.600 -0.109 0.000 1.025 198 K CA 0.596 56.799 56.287 -0.139 0.000 1.115 198 K CB 1.150 33.593 32.500 -0.095 0.000 0.858 198 K HN 0.938 nan 8.250 nan 0.000 0.525 199 G N 0.390 109.101 108.800 -0.148 0.000 2.292 199 G HA2 0.352 4.312 3.960 0.000 0.000 0.194 199 G HA3 0.352 4.312 3.960 0.000 0.000 0.194 199 G C -1.650 173.188 174.900 -0.103 0.000 1.329 199 G CA -0.287 44.766 45.100 -0.079 0.000 1.100 199 G HN 0.287 nan 8.290 nan 0.000 0.470 200 A N -1.637 121.184 122.820 0.002 0.000 2.587 200 A HA 0.865 5.186 4.320 0.000 0.000 0.293 200 A C -1.229 176.444 177.584 0.148 0.000 1.087 200 A CA -0.101 51.939 52.037 0.004 0.000 0.692 200 A CB 1.793 20.744 19.000 -0.081 0.000 1.291 200 A HN 1.803 nan 8.150 nan 0.000 0.407 201 V N 1.504 121.495 119.914 0.129 0.000 2.495 201 V HA 0.665 4.785 4.120 0.000 0.000 0.298 201 V C 0.547 176.757 176.094 0.194 0.000 1.031 201 V CA -0.042 62.367 62.300 0.182 0.000 0.871 201 V CB 1.664 33.555 31.823 0.114 0.000 0.988 201 V HN 1.176 nan 8.190 nan 0.000 0.432 202 T N 1.402 116.115 114.554 0.265 0.000 2.897 202 T HA 0.609 4.959 4.350 0.000 0.000 0.278 202 T C 1.211 176.002 174.700 0.151 0.000 0.981 202 T CA 0.010 62.233 62.100 0.205 0.000 0.973 202 T CB 1.752 70.784 68.868 0.272 0.000 1.092 202 T HN 0.768 nan 8.240 nan 0.000 0.543 203 A N 0.549 123.439 122.820 0.117 0.000 2.172 203 A HA 0.003 4.323 4.320 0.000 0.000 0.216 203 A C 1.612 179.238 177.584 0.071 0.000 1.154 203 A CA 1.236 53.324 52.037 0.085 0.000 0.701 203 A CB -0.938 18.101 19.000 0.065 0.000 0.789 203 A HN 0.918 nan 8.150 nan 0.000 0.465 204 D N -2.196 118.255 120.400 0.085 0.000 2.328 204 D HA 0.275 4.915 4.640 0.000 0.000 0.226 204 D C 1.178 177.510 176.300 0.053 0.000 1.066 204 D CA 0.742 54.781 54.000 0.065 0.000 0.861 204 D CB -0.582 40.264 40.800 0.076 0.000 0.912 204 D HN 0.629 nan 8.370 nan 0.000 0.521 205 G N 0.259 109.096 108.800 0.063 0.000 2.179 205 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 205 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 205 G C 0.188 175.099 174.900 0.017 0.000 0.977 205 G CA 0.073 45.197 45.100 0.040 0.000 0.641 205 G HN 0.444 nan 8.290 nan 0.000 0.533 206 K N 0.255 120.672 120.400 0.028 0.000 2.401 206 K HA 0.448 4.768 4.320 0.000 0.000 0.278 206 K C 0.375 176.886 176.600 -0.148 0.000 1.018 206 K CA 0.006 56.232 56.287 -0.102 0.000 0.981 206 K CB 0.814 33.234 32.500 -0.134 0.000 0.933 206 K HN 0.309 nan 8.250 nan 0.000 0.477 207 I N 2.962 123.355 120.570 -0.295 0.000 2.315 207 I HA 0.155 4.325 4.170 0.000 0.000 0.291 207 I C -0.750 175.145 176.117 -0.370 0.000 1.006 207 I CA -0.505 60.676 61.300 -0.197 0.000 1.265 207 I CB 0.612 38.537 38.000 -0.124 0.000 1.387 207 I HN 0.439 nan 8.210 nan 0.000 0.475 208 W N 6.742 128.021 121.300 -0.036 0.000 2.322 208 W HA 0.493 5.153 4.660 0.000 0.000 0.321 208 W C 0.051 176.538 176.519 -0.053 0.000 0.991 208 W CA -0.583 56.738 57.345 -0.041 0.000 1.448 208 W CB 0.601 30.034 29.460 -0.045 0.000 1.239 208 W HN 0.246 nan 8.180 nan 0.000 0.399 209 R N 2.396 122.954 120.500 0.097 0.000 2.410 209 R HA 0.840 5.180 4.340 0.000 0.000 0.288 209 R C -0.145 176.192 176.300 0.062 0.000 1.051 209 R CA -0.585 55.542 56.100 0.046 0.000 1.021 209 R CB 1.403 31.703 30.300 0.000 0.000 1.032 209 R HN 0.468 nan 8.270 nan 0.000 0.481 210 A N 1.612 124.447 122.820 0.026 0.000 2.574 210 A HA 0.252 4.572 4.320 0.000 0.000 0.297 210 A C 0.011 177.593 177.584 -0.003 0.000 1.062 210 A CA -0.740 51.311 52.037 0.024 0.000 0.686 210 A CB 1.520 20.535 19.000 0.026 0.000 1.285 210 A HN 0.840 nan 8.150 nan 0.000 0.403 211 E N 0.284 120.490 120.200 0.009 0.000 2.152 211 E HA -0.043 4.307 4.350 0.000 0.000 0.192 211 E C 0.136 176.719 176.600 -0.028 0.000 0.983 211 E CA 0.810 57.213 56.400 0.005 0.000 0.818 211 E CB 0.143 29.862 29.700 0.030 0.000 0.758 211 E HN 0.386 nan 8.360 nan 0.000 0.467 212 R N 0.150 120.615 120.500 -0.058 0.000 2.673 212 R HA 0.396 4.736 4.340 0.000 0.000 0.281 212 R C -0.991 175.205 176.300 -0.173 0.000 0.991 212 R CA -0.364 55.634 56.100 -0.170 0.000 0.896 212 R CB 2.058 32.196 30.300 -0.270 0.000 1.201 212 R HN -0.134 nan 8.270 nan 0.000 0.457 213 T N 2.817 117.215 114.554 -0.260 0.000 2.812 213 T HA 0.545 4.895 4.350 0.000 0.000 0.282 213 T C -0.621 173.920 174.700 -0.266 0.000 0.990 213 T CA -0.375 61.622 62.100 -0.172 0.000 0.960 213 T CB 0.613 69.387 68.868 -0.156 0.000 0.948 213 T HN 0.217 nan 8.240 nan 0.000 0.438 214 F N 2.705 122.615 119.950 -0.066 0.000 2.415 214 F HA 0.525 5.052 4.527 0.000 0.000 0.348 214 F C 0.011 175.809 175.800 -0.003 0.000 1.119 214 F CA -1.122 56.865 58.000 -0.021 0.000 1.069 214 F CB 1.126 40.109 39.000 -0.028 0.000 1.124 214 F HN 0.257 nan 8.300 nan 0.000 0.472 215 L N 4.936 126.288 121.223 0.214 0.000 2.264 215 L HA 0.413 4.753 4.340 0.000 0.000 0.287 215 L C -0.788 176.237 176.870 0.259 0.000 1.039 215 L CA -0.118 54.840 54.840 0.197 0.000 0.829 215 L CB 0.346 42.557 42.059 0.254 0.000 1.211 215 L HN 0.775 nan 8.230 nan 0.000 0.427 216 C N 4.617 124.035 119.300 0.197 0.000 2.814 216 C HA 0.495 4.955 4.460 0.000 0.000 0.242 216 C C 1.352 176.430 174.990 0.146 0.000 1.704 216 C CA -0.235 58.904 59.018 0.201 0.000 1.608 216 C CB -0.541 27.319 27.740 0.200 0.000 2.939 216 C HN 0.895 nan 8.230 nan 0.000 0.512 217 A N 0.363 123.279 122.820 0.161 0.000 2.370 217 A HA 0.555 4.875 4.320 0.000 0.000 0.238 217 A C 1.526 179.183 177.584 0.121 0.000 1.289 217 A CA 0.927 53.062 52.037 0.163 0.000 0.885 217 A CB -0.563 18.602 19.000 0.275 0.000 0.961 217 A HN 1.149 nan 8.150 nan 0.000 0.499 218 G N 0.026 108.860 108.800 0.057 0.000 2.622 218 G HA2 -0.171 3.790 3.960 0.000 0.000 0.307 218 G HA3 -0.171 3.790 3.960 0.000 0.000 0.307 218 G C 1.467 176.375 174.900 0.013 0.000 1.226 218 G CA 1.095 46.187 45.100 -0.013 0.000 0.997 218 G HN 1.490 nan 8.290 nan 0.000 0.551 219 A N -0.993 121.857 122.820 0.049 0.000 2.070 219 A HA 0.245 4.565 4.320 0.000 0.000 0.220 219 A C 2.517 180.089 177.584 -0.020 0.000 1.159 219 A CA 2.732 54.803 52.037 0.058 0.000 0.656 219 A CB -0.416 18.680 19.000 0.160 0.000 0.800 219 A HN 1.293 nan 8.150 nan 0.000 0.453 220 S N -0.512 115.193 115.700 0.007 0.000 2.593 220 S HA 0.301 4.771 4.470 0.000 0.000 0.217 220 S C 1.946 176.615 174.600 0.115 0.000 0.966 220 S CA 0.435 58.644 58.200 0.015 0.000 0.914 220 S CB 0.005 63.253 63.200 0.080 0.000 0.776 220 S HN 0.746 nan 8.310 nan 0.000 0.523 221 A N 1.829 124.744 122.820 0.158 0.000 1.940 221 A HA 0.006 4.326 4.320 0.000 0.000 0.219 221 A C 2.258 180.070 177.584 0.380 0.000 1.176 221 A CA 1.643 53.880 52.037 0.334 0.000 0.631 221 A CB -1.272 17.838 19.000 0.183 0.000 0.814 221 A HN 0.519 nan 8.150 nan 0.000 0.446 222 G N -1.130 107.722 108.800 0.087 0.000 2.498 222 G HA2 -0.243 3.718 3.960 0.000 0.000 0.219 222 G HA3 -0.243 3.718 3.960 0.000 0.000 0.219 222 G C 1.480 176.476 174.900 0.159 0.000 1.119 222 G CA 0.926 46.147 45.100 0.202 0.000 0.766 222 G HN 0.652 nan 8.290 nan 0.000 0.552 223 Q N -0.842 118.896 119.800 -0.102 0.000 2.181 223 Q HA -0.098 4.242 4.340 0.000 0.000 0.205 223 Q C 1.675 177.486 176.000 -0.314 0.000 0.980 223 Q CA 1.138 56.719 55.803 -0.370 0.000 0.862 223 Q CB -0.128 28.117 28.738 -0.821 0.000 0.905 223 Q HN 0.577 nan 8.270 nan 0.000 0.429 224 F N -0.308 119.797 119.950 0.258 0.000 2.714 224 F HA 0.223 4.750 4.527 0.000 0.000 0.294 224 F C 0.652 176.639 175.800 0.312 0.000 1.120 224 F CA -0.060 58.095 58.000 0.259 0.000 1.398 224 F CB 0.360 39.497 39.000 0.228 0.000 1.120 224 F HN 0.030 nan 8.300 nan 0.000 0.589 225 L N -4.297 117.201 121.223 0.458 0.000 2.892 225 L HA 0.568 4.908 4.340 0.000 0.000 0.269 225 L C -1.296 175.757 176.870 0.305 0.000 1.058 225 L CA -1.287 53.756 54.840 0.338 0.000 0.923 225 L CB 1.084 43.337 42.059 0.324 0.000 1.518 225 L HN -0.421 nan 8.230 nan 0.000 0.402 226 D N 0.370 120.925 120.400 0.257 0.000 2.359 226 D HA 0.260 4.900 4.640 0.000 0.000 0.250 226 D C 0.094 176.606 176.300 0.354 0.000 1.264 226 D CA 0.195 54.369 54.000 0.290 0.000 0.911 226 D CB 0.245 41.188 40.800 0.238 0.000 1.056 226 D HN 0.493 nan 8.370 nan 0.000 0.499 227 F N 2.785 122.941 119.950 0.343 0.000 2.811 227 F HA 0.070 4.597 4.527 0.000 0.000 0.301 227 F C 1.244 177.069 175.800 0.043 0.000 1.151 227 F CA -0.176 57.968 58.000 0.240 0.000 1.412 227 F CB 0.112 39.210 39.000 0.163 0.000 1.113 227 F HN 0.227 nan 8.300 nan 0.000 0.579 228 K N 1.112 121.671 120.400 0.265 0.000 3.077 228 K HA -0.301 4.019 4.320 0.000 0.000 0.264 228 K C -0.096 176.574 176.600 0.117 0.000 1.008 228 K CA 0.833 57.213 56.287 0.155 0.000 0.740 228 K CB -2.283 30.267 32.500 0.084 0.000 1.273 228 K HN 0.509 nan 8.250 nan 0.000 0.477 229 N N -0.840 118.001 118.700 0.236 0.000 2.778 229 N HA -0.226 4.514 4.740 0.000 0.000 0.249 229 N C 0.852 176.432 175.510 0.118 0.000 1.069 229 N CA 1.671 54.900 53.050 0.297 0.000 0.831 229 N CB -1.012 37.601 38.487 0.210 0.000 1.142 229 N HN 0.663 nan 8.380 nan 0.000 0.573 230 Q N -0.285 119.562 119.800 0.078 0.000 2.291 230 Q HA 0.079 4.419 4.340 0.000 0.000 0.205 230 Q C 0.360 176.371 176.000 0.018 0.000 0.970 230 Q CA 0.805 56.595 55.803 -0.021 0.000 0.876 230 Q CB 0.272 28.949 28.738 -0.103 0.000 0.935 230 Q HN 0.457 nan 8.270 nan 0.000 0.455 231 L N 0.538 121.813 121.223 0.086 0.000 2.341 231 L HA 0.465 4.805 4.340 0.000 0.000 0.278 231 L C -0.305 176.722 176.870 0.263 0.000 1.005 231 L CA -0.602 54.266 54.840 0.046 0.000 0.818 231 L CB 1.901 43.825 42.059 -0.225 0.000 1.259 231 L HN -0.081 nan 8.230 nan 0.000 0.418 232 R N 4.394 125.062 120.500 0.280 0.000 2.312 232 R HA 0.395 4.736 4.340 0.000 0.000 0.310 232 R C -2.617 173.832 176.300 0.248 0.000 1.064 232 R CA -1.636 54.686 56.100 0.370 0.000 0.983 232 R CB 1.368 31.958 30.300 0.483 0.000 1.139 232 R HN 0.234 nan 8.270 nan 0.000 0.536 233 P HA 0.051 nan 4.420 nan 0.000 0.263 233 P C -1.220 176.350 177.300 0.450 0.000 1.195 233 P CA 0.433 63.711 63.100 0.296 0.000 0.762 233 P CB 1.140 32.934 31.700 0.157 0.000 0.799 234 T N 1.878 116.690 114.554 0.429 0.000 2.933 234 T HA 0.696 5.046 4.350 0.000 0.000 0.305 234 T C -0.885 173.579 174.700 -0.393 0.000 1.092 234 T CA -0.537 61.554 62.100 -0.016 0.000 1.008 234 T CB 1.947 70.743 68.868 -0.119 0.000 1.102 234 T HN 0.259 nan 8.240 nan 0.000 0.469 235 A N 1.993 124.204 122.820 -1.015 0.000 2.355 235 A HA 0.863 5.184 4.320 0.000 0.000 0.324 235 A C -1.153 175.907 177.584 -0.873 0.000 1.117 235 A CA -0.828 50.592 52.037 -1.027 0.000 0.785 235 A CB 1.317 19.387 19.000 -1.550 0.000 1.254 235 A HN 0.742 nan 8.150 nan 0.000 0.453 236 W N 0.042 121.291 121.300 -0.086 0.000 2.869 236 W HA 0.611 5.271 4.660 0.000 0.000 0.345 236 W C -0.320 176.231 176.519 0.052 0.000 1.191 236 W CA -0.192 57.182 57.345 0.049 0.000 1.104 236 W CB 1.989 31.425 29.460 -0.040 0.000 1.471 236 W HN 0.836 nan 8.180 nan 0.000 0.612 237 T N 0.370 115.108 114.554 0.306 0.000 2.876 237 T HA 0.723 5.073 4.350 0.000 0.000 0.289 237 T C -0.954 173.774 174.700 0.047 0.000 1.014 237 T CA -0.749 61.441 62.100 0.150 0.000 0.986 237 T CB 2.025 71.009 68.868 0.194 0.000 1.021 237 T HN 0.361 nan 8.240 nan 0.000 0.458 238 L N 0.394 121.594 121.223 -0.038 0.000 2.465 238 L HA 0.987 5.327 4.340 0.000 0.000 0.257 238 L C -0.854 175.907 176.870 -0.182 0.000 0.988 238 L CA -1.239 53.551 54.840 -0.083 0.000 0.827 238 L CB 1.841 43.909 42.059 0.015 0.000 1.397 238 L HN 0.813 nan 8.230 nan 0.000 0.410 239 V N -2.044 117.746 119.914 -0.206 0.000 3.102 239 V HA 0.691 4.811 4.120 0.000 0.000 0.312 239 V C -1.010 175.136 176.094 0.087 0.000 1.135 239 V CA -0.393 61.724 62.300 -0.304 0.000 1.022 239 V CB 1.959 33.181 31.823 -1.002 0.000 1.056 239 V HN 0.990 nan 8.190 nan 0.000 0.436 240 H N 1.554 120.585 119.070 -0.066 0.000 2.569 240 H HA 0.716 5.272 4.556 0.000 0.000 0.357 240 H C -1.125 174.239 175.328 0.061 0.000 1.153 240 H CA -0.861 55.196 56.048 0.015 0.000 1.193 240 H CB 2.612 32.429 29.762 0.091 0.000 1.602 240 H HN 0.592 nan 8.280 nan 0.000 0.523 241 I N 1.858 122.507 120.570 0.133 0.000 2.436 241 I HA 0.327 4.497 4.170 0.000 0.000 0.289 241 I C -0.225 175.898 176.117 0.011 0.000 1.010 241 I CA -0.726 60.636 61.300 0.104 0.000 1.098 241 I CB 1.754 39.789 38.000 0.058 0.000 1.266 241 I HN 0.580 nan 8.210 nan 0.000 0.434 242 A N 7.762 130.597 122.820 0.024 0.000 2.320 242 A HA 0.646 4.966 4.320 0.000 0.000 0.287 242 A C -0.389 177.159 177.584 -0.059 0.000 1.181 242 A CA -0.365 51.663 52.037 -0.014 0.000 0.831 242 A CB 0.264 19.274 19.000 0.018 0.000 1.102 242 A HN 0.685 nan 8.150 nan 0.000 0.513 243 L N 2.652 123.814 121.223 -0.101 0.000 2.350 243 L HA 0.253 4.593 4.340 0.000 0.000 0.275 243 L C 0.609 177.447 176.870 -0.054 0.000 1.099 243 L CA -0.487 54.280 54.840 -0.122 0.000 0.808 243 L CB 0.947 42.885 42.059 -0.201 0.000 1.149 243 L HN 0.697 nan 8.230 nan 0.000 0.442 244 K N 2.994 123.375 120.400 -0.033 0.000 2.355 244 K HA 0.061 4.381 4.320 0.000 0.000 0.270 244 K C -1.606 174.998 176.600 0.007 0.000 1.003 244 K CA -1.333 54.950 56.287 -0.006 0.000 0.957 244 K CB 0.447 32.949 32.500 0.003 0.000 0.939 244 K HN 0.282 nan 8.250 nan 0.000 0.482 245 P HA -0.264 nan 4.420 nan 0.000 0.216 245 P C 0.961 178.280 177.300 0.032 0.000 1.150 245 P CA 1.417 64.529 63.100 0.020 0.000 0.843 245 P CB 0.144 31.855 31.700 0.019 0.000 0.787 246 E N 0.722 120.942 120.200 0.033 0.000 2.285 246 E HA -0.184 4.166 4.350 0.000 0.000 0.194 246 E C 1.493 178.131 176.600 0.063 0.000 0.997 246 E CA 1.099 57.524 56.400 0.041 0.000 0.845 246 E CB -0.823 28.897 29.700 0.033 0.000 0.782 246 E HN 0.511 nan 8.360 nan 0.000 0.491 247 E N 1.006 121.253 120.200 0.077 0.000 2.474 247 E HA 0.070 4.420 4.350 0.000 0.000 0.194 247 E C 1.900 178.632 176.600 0.220 0.000 1.041 247 E CA -0.327 56.161 56.400 0.146 0.000 0.874 247 E CB -0.067 29.728 29.700 0.159 0.000 0.914 247 E HN 0.097 nan 8.360 nan 0.000 0.498 248 R N 0.970 121.548 120.500 0.130 0.000 2.092 248 R HA -0.023 4.318 4.340 0.000 0.000 0.231 248 R C 2.446 178.850 176.300 0.173 0.000 1.119 248 R CA 1.383 57.560 56.100 0.129 0.000 0.970 248 R CB -0.325 30.012 30.300 0.061 0.000 0.864 248 R HN 0.251 nan 8.270 nan 0.000 0.440 249 A N 1.266 124.162 122.820 0.127 0.000 1.908 249 A HA -0.180 4.140 4.320 0.000 0.000 0.218 249 A C 2.080 179.722 177.584 0.097 0.000 1.181 249 A CA 1.151 53.249 52.037 0.101 0.000 0.627 249 A CB -0.492 18.549 19.000 0.069 0.000 0.818 249 A HN 0.238 nan 8.150 nan 0.000 0.445 250 L N -1.581 119.695 121.223 0.088 0.000 2.079 250 L HA -0.153 4.187 4.340 0.000 0.000 0.210 250 L C 1.985 178.807 176.870 -0.080 0.000 1.081 250 L CA 1.829 56.649 54.840 -0.034 0.000 0.752 250 L CB -0.561 41.416 42.059 -0.136 0.000 0.896 250 L HN 0.516 nan 8.230 nan 0.000 0.433 251 Y N -0.873 119.449 120.300 0.037 0.000 2.490 251 Y HA 0.112 4.662 4.550 0.000 0.000 0.281 251 Y C 0.991 176.933 175.900 0.070 0.000 1.174 251 Y CA -0.400 57.730 58.100 0.049 0.000 1.295 251 Y CB -0.145 38.332 38.460 0.028 0.000 1.062 251 Y HN -0.074 nan 8.280 nan 0.000 0.522 252 K N 1.419 121.932 120.400 0.188 0.000 2.355 252 K HA -0.025 4.295 4.320 0.000 0.000 0.270 252 K C 0.460 177.157 176.600 0.161 0.000 1.003 252 K CA 0.126 56.511 56.287 0.164 0.000 0.957 252 K CB 0.281 32.861 32.500 0.133 0.000 0.939 252 K HN 0.343 nan 8.250 nan 0.000 0.482 253 N N -0.072 118.745 118.700 0.196 0.000 2.815 253 N HA -0.227 4.513 4.740 0.000 0.000 0.247 253 N C 0.371 176.004 175.510 0.206 0.000 1.030 253 N CA 1.187 54.362 53.050 0.208 0.000 0.881 253 N CB -1.706 36.875 38.487 0.157 0.000 1.134 253 N HN 0.722 nan 8.380 nan 0.000 0.582 254 I N -0.756 119.935 120.570 0.202 0.000 2.892 254 I HA 0.273 4.444 4.170 0.000 0.000 0.287 254 I C -1.641 174.617 176.117 0.235 0.000 1.205 254 I CA -1.098 60.318 61.300 0.192 0.000 1.409 254 I CB 0.191 38.311 38.000 0.199 0.000 1.367 254 I HN -0.170 nan 8.210 nan 0.000 0.597 255 P HA 0.108 nan 4.420 nan 0.000 0.274 255 P C -0.415 177.003 177.300 0.197 0.000 1.246 255 P CA -0.377 62.892 63.100 0.282 0.000 0.795 255 P CB 0.817 32.768 31.700 0.419 0.000 1.006 256 V N 2.261 122.282 119.914 0.180 0.000 2.585 256 V HA -0.001 4.119 4.120 0.000 0.000 0.296 256 V C 0.776 176.850 176.094 -0.032 0.000 1.035 256 V CA 0.438 62.720 62.300 -0.029 0.000 1.084 256 V CB -0.371 31.438 31.823 -0.022 0.000 0.953 256 V HN 0.313 nan 8.190 nan 0.000 0.483 257 I N 6.016 126.419 120.570 -0.278 0.000 2.355 257 I HA 0.441 4.611 4.170 0.000 0.000 0.288 257 I C -0.488 175.549 176.117 -0.134 0.000 0.999 257 I CA -0.158 61.009 61.300 -0.223 0.000 1.163 257 I CB 0.915 38.537 38.000 -0.630 0.000 1.316 257 I HN 0.543 nan 8.210 nan 0.000 0.454 258 F N 6.706 126.646 119.950 -0.017 0.000 2.562 258 F HA 0.399 4.927 4.527 0.001 0.000 0.319 258 F C -0.298 175.490 175.800 -0.019 0.000 1.154 258 F CA -0.609 57.387 58.000 -0.008 0.000 0.931 258 F CB 1.466 40.402 39.000 -0.106 0.000 1.198 258 F HN 0.413 nan 8.300 nan 0.000 0.444 259 N N 6.841 125.613 118.700 0.120 0.000 2.442 259 N HA 0.209 4.949 4.740 0.000 0.000 0.274 259 N C 0.695 176.227 175.510 0.036 0.000 1.002 259 N CA -0.487 52.459 53.050 -0.175 0.000 0.910 259 N CB 1.506 39.388 38.487 -1.008 0.000 1.244 259 N HN 0.869 nan 8.380 nan 0.000 0.492 260 I N 0.111 120.757 120.570 0.126 0.000 3.083 260 I HA 0.037 4.208 4.170 0.000 0.000 0.273 260 I C 0.428 176.624 176.117 0.131 0.000 1.297 260 I CA 1.105 62.539 61.300 0.223 0.000 1.452 260 I CB 0.130 38.227 38.000 0.163 0.000 1.078 260 I HN 0.392 nan 8.210 nan 0.000 0.484 261 E N 0.423 120.608 120.200 -0.026 0.000 2.526 261 E HA 0.176 4.526 4.350 0.000 0.000 0.208 261 E C 1.225 177.807 176.600 -0.030 0.000 0.997 261 E CA -0.202 56.192 56.400 -0.011 0.000 0.961 261 E CB 0.520 30.151 29.700 -0.114 0.000 1.030 261 E HN 0.448 nan 8.360 nan 0.000 0.483 262 R N -0.522 119.936 120.500 -0.071 0.000 2.756 262 R HA 0.335 4.675 4.340 0.000 0.000 0.170 262 R C 0.879 177.176 176.300 -0.005 0.000 0.800 262 R CA 1.020 57.099 56.100 -0.035 0.000 1.052 262 R CB 1.093 31.348 30.300 -0.074 0.000 1.437 262 R HN 0.127 nan 8.270 nan 0.000 0.607 263 G N 0.743 109.513 108.800 -0.050 0.000 2.352 263 G HA2 0.280 4.241 3.960 0.000 0.000 0.283 263 G HA3 0.280 4.241 3.960 0.000 0.000 0.283 263 G C -1.684 173.111 174.900 -0.174 0.000 1.308 263 G CA -0.546 44.473 45.100 -0.135 0.000 0.892 263 G HN 0.139 nan 8.290 nan 0.000 0.504 264 F N -1.471 118.263 119.950 -0.359 0.000 2.713 264 F HA 0.910 5.437 4.527 0.001 0.000 0.311 264 F C -0.969 174.684 175.800 -0.245 0.000 1.141 264 F CA -1.683 55.998 58.000 -0.532 0.000 0.939 264 F CB 1.453 39.777 39.000 -1.126 0.000 1.325 264 F HN 1.163 nan 8.300 nan 0.000 0.453 265 F N -0.724 119.156 119.950 -0.116 0.000 2.711 265 F HA 0.879 5.407 4.527 0.001 0.000 0.313 265 F C -2.283 173.326 175.800 -0.317 0.000 1.141 265 F CA -2.110 55.807 58.000 -0.137 0.000 0.941 265 F CB 1.329 40.304 39.000 -0.043 0.000 1.349 265 F HN 0.489 nan 8.300 nan 0.000 0.464 266 F N 0.029 120.112 119.950 0.223 0.000 2.611 266 F HA 0.466 4.993 4.527 0.000 0.000 0.324 266 F C -0.059 175.723 175.800 -0.030 0.000 1.061 266 F CA -1.150 56.822 58.000 -0.047 0.000 0.954 266 F CB 1.785 40.550 39.000 -0.391 0.000 1.301 266 F HN 0.748 nan 8.300 nan 0.000 0.482 267 E N 2.322 122.571 120.200 0.082 0.000 2.459 267 E HA 0.100 4.451 4.350 0.000 0.000 0.264 267 E C -2.597 173.948 176.600 -0.092 0.000 1.055 267 E CA -1.513 54.922 56.400 0.057 0.000 0.957 267 E CB -0.199 29.569 29.700 0.114 0.000 0.952 267 E HN 0.101 nan 8.360 nan 0.000 0.448 268 P HA -0.061 nan 4.420 nan 0.000 0.269 268 P C -0.455 176.765 177.300 -0.133 0.000 1.209 268 P CA 0.046 63.076 63.100 -0.117 0.000 0.776 268 P CB 0.491 32.144 31.700 -0.079 0.000 0.876 269 D N 2.308 122.600 120.400 -0.179 0.000 2.357 269 D HA -0.024 4.617 4.640 0.000 0.000 0.242 269 D C 0.799 177.100 176.300 0.002 0.000 1.153 269 D CA -0.073 53.860 54.000 -0.112 0.000 0.918 269 D CB 0.836 41.549 40.800 -0.146 0.000 1.181 269 D HN 0.236 nan 8.370 nan 0.000 0.435 270 E N 0.847 121.097 120.200 0.083 0.000 2.107 270 E HA -0.162 4.189 4.350 0.000 0.000 0.191 270 E C 1.588 178.225 176.600 0.063 0.000 0.982 270 E CA 0.768 57.222 56.400 0.090 0.000 0.809 270 E CB -0.082 29.697 29.700 0.131 0.000 0.756 270 E HN 0.752 nan 8.360 nan 0.000 0.459 271 E N 0.567 120.806 120.200 0.066 0.000 2.051 271 E HA -0.127 4.223 4.350 0.000 0.000 0.192 271 E C 1.521 178.134 176.600 0.022 0.000 0.991 271 E CA 1.029 57.456 56.400 0.044 0.000 0.799 271 E CB 0.214 29.944 29.700 0.051 0.000 0.748 271 E HN 0.019 nan 8.360 nan 0.000 0.449 272 R N -1.709 118.796 120.500 0.009 0.000 2.509 272 R HA 0.177 4.517 4.340 0.000 0.000 0.297 272 R C 0.578 176.871 176.300 -0.013 0.000 0.951 272 R CA 0.446 56.546 56.100 -0.000 0.000 1.103 272 R CB 1.382 31.683 30.300 0.001 0.000 1.283 272 R HN 0.257 nan 8.270 nan 0.000 0.534 273 G N 2.299 111.086 108.800 -0.022 0.000 2.249 273 G HA2 -0.308 3.653 3.960 0.000 0.000 0.273 273 G HA3 -0.308 3.653 3.960 0.000 0.000 0.273 273 G C -0.345 174.505 174.900 -0.083 0.000 1.036 273 G CA 0.352 45.427 45.100 -0.041 0.000 0.824 273 G HN 0.373 nan 8.290 nan 0.000 0.504 274 E N -0.758 119.379 120.200 -0.105 0.000 2.197 274 E HA 0.514 4.864 4.350 0.000 0.000 0.281 274 E C 0.526 176.981 176.600 -0.242 0.000 0.995 274 E CA -0.755 55.560 56.400 -0.141 0.000 0.808 274 E CB 1.272 30.917 29.700 -0.093 0.000 1.093 274 E HN 0.357 nan 8.360 nan 0.000 0.394 275 I N 3.434 123.876 120.570 -0.213 0.000 2.325 275 I HA 0.121 4.292 4.170 0.000 0.000 0.291 275 I C 0.392 176.381 176.117 -0.214 0.000 1.019 275 I CA -0.280 60.902 61.300 -0.197 0.000 1.302 275 I CB 0.679 38.568 38.000 -0.184 0.000 1.401 275 I HN 0.244 nan 8.210 nan 0.000 0.485 276 K N 7.405 127.665 120.400 -0.234 0.000 2.234 276 K HA 0.577 4.897 4.320 0.000 0.000 0.282 276 K C -1.089 175.555 176.600 0.074 0.000 1.039 276 K CA -0.375 55.815 56.287 -0.161 0.000 0.928 276 K CB 0.790 33.136 32.500 -0.257 0.000 1.039 276 K HN 0.480 nan 8.250 nan 0.000 0.470 277 I N 3.631 124.198 120.570 -0.006 0.000 2.545 277 I HA 0.289 4.459 4.170 0.000 0.000 0.292 277 I C -0.917 175.052 176.117 -0.247 0.000 1.040 277 I CA -0.751 60.505 61.300 -0.073 0.000 1.068 277 I CB 2.047 40.006 38.000 -0.069 0.000 1.251 277 I HN 0.570 nan 8.210 nan 0.000 0.424 278 C N 3.554 122.524 119.300 -0.550 0.000 2.408 278 C HA 0.445 4.905 4.460 0.000 0.000 0.321 278 C C -0.703 174.009 174.990 -0.464 0.000 1.245 278 C CA -0.793 57.856 59.018 -0.615 0.000 1.523 278 C CB 1.140 28.194 27.740 -1.143 0.000 2.178 278 C HN 0.754 nan 8.230 nan 0.000 0.488 279 D N 1.832 122.123 120.400 -0.182 0.000 2.312 279 D HA 0.206 4.846 4.640 0.000 0.000 0.252 279 D C -0.279 176.017 176.300 -0.006 0.000 1.150 279 D CA -0.065 53.914 54.000 -0.034 0.000 0.870 279 D CB 1.029 41.888 40.800 0.098 0.000 1.153 279 D HN 0.512 nan 8.370 nan 0.000 0.457 280 E N 1.779 121.978 120.200 -0.002 0.000 2.313 280 E HA 0.306 4.656 4.350 0.000 0.000 0.276 280 E C -0.897 175.775 176.600 0.119 0.000 1.031 280 E CA -0.035 56.380 56.400 0.025 0.000 0.857 280 E CB 0.408 30.162 29.700 0.090 0.000 1.040 280 E HN 0.697 nan 8.360 nan 0.000 0.408 281 H N 0.453 119.662 119.070 0.231 0.000 2.950 281 H HA 0.355 4.912 4.556 0.000 0.000 0.307 281 H C -2.574 172.908 175.328 0.256 0.000 1.403 281 H CA -1.727 54.406 56.048 0.141 0.000 1.145 281 H CB 0.752 30.505 29.762 -0.016 0.000 1.844 281 H HN 0.230 nan 8.280 nan 0.000 0.515 282 P HA 0.207 nan 4.420 nan 0.000 0.245 282 P C 0.073 177.496 177.300 0.206 0.000 1.212 282 P CA 1.499 64.743 63.100 0.241 0.000 0.774 282 P CB 0.162 31.887 31.700 0.043 0.000 0.999 283 G N -1.105 107.737 108.800 0.071 0.000 2.619 283 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 283 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 283 G C -1.582 172.858 174.900 -0.768 0.000 1.256 283 G CA -1.069 43.571 45.100 -0.767 0.000 0.826 283 G HN -0.021 nan 8.290 nan 0.000 0.619 284 Y N 0.814 120.595 120.300 -0.866 0.000 2.352 284 Y HA 0.638 5.188 4.550 0.000 0.000 0.339 284 Y C 1.399 176.918 175.900 -0.636 0.000 0.992 284 Y CA 0.153 57.724 58.100 -0.882 0.000 1.100 284 Y CB 2.120 39.581 38.460 -1.664 0.000 1.192 284 Y HN 0.902 nan 8.280 nan 0.000 0.458 285 T N -0.660 113.798 114.554 -0.160 0.000 2.862 285 T HA 0.509 4.859 4.350 0.000 0.000 0.276 285 T C -0.392 174.523 174.700 0.358 0.000 0.974 285 T CA -0.625 61.547 62.100 0.119 0.000 0.966 285 T CB 1.713 70.638 68.868 0.095 0.000 1.072 285 T HN 0.581 nan 8.240 nan 0.000 0.538 289 Q N 1.984 121.750 119.800 -0.058 0.000 2.256 289 Q HA 0.675 5.015 4.340 0.000 0.000 0.254 289 Q C 0.087 176.068 176.000 -0.033 0.000 0.916 289 Q CA -0.325 55.446 55.803 -0.053 0.000 0.932 289 Q CB 1.635 30.341 28.738 -0.053 0.000 1.207 289 Q HN 1.032 nan 8.270 nan 0.000 0.426 290 S N 1.686 117.367 115.700 -0.031 0.000 2.624 290 S HA 0.235 4.705 4.470 0.000 0.000 0.263 290 S C 0.916 175.507 174.600 -0.015 0.000 1.287 290 S CA -0.107 58.081 58.200 -0.021 0.000 0.990 290 S CB 1.267 64.456 63.200 -0.018 0.000 0.950 290 S HN 0.829 nan 8.310 nan 0.000 0.561 291 A N 0.597 123.411 122.820 -0.011 0.000 1.972 291 A HA -0.116 4.204 4.320 0.000 0.000 0.219 291 A C 1.647 179.228 177.584 -0.004 0.000 1.169 291 A CA 1.795 53.828 52.037 -0.007 0.000 0.635 291 A CB -0.876 18.121 19.000 -0.006 0.000 0.810 291 A HN 0.873 nan 8.150 nan 0.000 0.446 292 D N -1.502 118.897 120.400 -0.003 0.000 2.190 292 D HA -0.001 4.639 4.640 0.000 0.000 0.200 292 D C 1.486 177.787 176.300 0.002 0.000 0.992 292 D CA 2.348 56.350 54.000 0.002 0.000 0.854 292 D CB -0.137 40.667 40.800 0.005 0.000 0.936 292 D HN 0.636 nan 8.370 nan 0.000 0.462 293 G N -1.272 107.525 108.800 -0.005 0.000 2.194 293 G HA2 -0.276 3.684 3.960 0.000 0.000 0.236 293 G HA3 -0.276 3.684 3.960 0.000 0.000 0.236 293 G C 0.653 175.547 174.900 -0.011 0.000 0.987 293 G CA 0.731 45.826 45.100 -0.007 0.000 0.635 293 G HN 0.589 nan 8.290 nan 0.000 0.520 298 I N 5.820 126.397 120.570 0.012 0.000 2.355 298 I HA 0.435 4.605 4.170 0.000 0.000 0.288 298 I C -2.253 173.695 176.117 -0.282 0.000 0.999 298 I CA -2.376 58.864 61.300 -0.101 0.000 1.163 298 I CB 0.961 38.942 38.000 -0.033 0.000 1.316 298 I HN 0.377 nan 8.210 nan 0.000 0.454 299 P HA 0.343 nan 4.420 nan 0.000 0.272 299 P C -0.915 176.007 177.300 -0.630 0.000 1.230 299 P CA 0.124 62.317 63.100 -1.512 0.000 0.788 299 P CB 0.463 31.286 31.700 -1.463 0.000 0.949 300 F N -2.420 117.141 119.950 -0.649 0.000 2.631 300 F HA 0.537 5.064 4.527 0.000 0.000 0.308 300 F C -0.499 175.275 175.800 -0.043 0.000 1.097 300 F CA -1.516 56.342 58.000 -0.237 0.000 0.952 300 F CB 1.304 40.206 39.000 -0.163 0.000 1.307 300 F HN 0.205 nan 8.300 nan 0.000 0.450 301 E N 2.144 122.406 120.200 0.103 0.000 2.316 301 E HA 0.377 4.727 4.350 0.000 0.000 0.275 301 E C -1.363 175.288 176.600 0.084 0.000 1.029 301 E CA -0.467 55.979 56.400 0.076 0.000 0.871 301 E CB 1.084 30.856 29.700 0.120 0.000 1.022 301 E HN 0.647 nan 8.360 nan 0.000 0.418 302 K N 2.302 122.691 120.400 -0.018 0.000 2.588 302 K HA 0.214 4.534 4.320 0.000 0.000 0.250 302 K C -1.282 175.264 176.600 -0.090 0.000 0.972 302 K CA -0.380 55.847 56.287 -0.100 0.000 0.821 302 K CB 1.580 33.923 32.500 -0.262 0.000 1.249 302 K HN 0.329 nan 8.250 nan 0.000 0.442 303 T N 4.252 118.773 114.554 -0.056 0.000 3.256 303 T HA 0.296 4.646 4.350 0.000 0.000 0.237 303 T C -0.526 174.098 174.700 -0.126 0.000 0.908 303 T CA -0.422 61.630 62.100 -0.080 0.000 0.966 303 T CB -0.189 68.758 68.868 0.131 0.000 1.134 303 T HN 0.342 nan 8.240 nan 0.000 0.573 304 Q N 1.072 120.820 119.800 -0.086 0.000 2.648 304 Q HA 0.617 4.957 4.340 0.000 0.000 0.300 304 Q C -0.706 175.422 176.000 0.213 0.000 0.954 304 Q CA -0.868 54.966 55.803 0.052 0.000 0.757 304 Q CB 2.485 31.312 28.738 0.149 0.000 1.482 304 Q HN 0.527 nan 8.270 nan 0.000 0.437 305 I N -2.800 117.925 120.570 0.259 0.000 3.002 305 I HA 0.693 4.863 4.170 0.000 0.000 0.310 305 I C -2.643 173.468 176.117 -0.010 0.000 1.087 305 I CA -2.830 58.575 61.300 0.175 0.000 1.017 305 I CB 2.372 40.373 38.000 0.002 0.000 1.226 305 I HN 0.166 nan 8.210 nan 0.000 0.443 306 P HA 0.067 nan 4.420 nan 0.000 0.266 306 P C -0.019 177.131 177.300 -0.249 0.000 1.195 306 P CA -0.120 62.586 63.100 -0.656 0.000 0.768 306 P CB 0.715 32.024 31.700 -0.652 0.000 0.838 307 K N 4.191 124.469 120.400 -0.202 0.000 2.074 307 K HA -0.240 4.080 4.320 0.000 0.000 0.209 307 K C 1.666 178.240 176.600 -0.043 0.000 1.048 307 K CA 2.267 58.514 56.287 -0.068 0.000 0.926 307 K CB -0.624 31.841 32.500 -0.058 0.000 0.713 307 K HN 0.604 nan 8.250 nan 0.000 0.444 308 E N -0.683 119.471 120.200 -0.077 0.000 2.204 308 E HA -0.180 4.171 4.350 0.000 0.000 0.195 308 E C 1.798 178.392 176.600 -0.011 0.000 0.990 308 E CA 1.152 57.528 56.400 -0.041 0.000 0.821 308 E CB -0.304 29.364 29.700 -0.053 0.000 0.750 308 E HN 0.320 nan 8.360 nan 0.000 0.477 309 A N 1.767 124.578 122.820 -0.015 0.000 1.897 309 A HA -0.210 4.110 4.320 0.000 0.000 0.215 309 A C 2.168 179.789 177.584 0.061 0.000 1.181 309 A CA 1.372 53.426 52.037 0.029 0.000 0.620 309 A CB -0.551 18.464 19.000 0.026 0.000 0.821 309 A HN 0.434 nan 8.150 nan 0.000 0.443 310 E N -0.350 119.908 120.200 0.097 0.000 2.070 310 E HA -0.210 4.140 4.350 0.000 0.000 0.197 310 E C 1.906 178.613 176.600 0.178 0.000 1.004 310 E CA 1.973 58.521 56.400 0.246 0.000 0.805 310 E CB -0.298 29.577 29.700 0.293 0.000 0.744 310 E HN 0.519 nan 8.360 nan 0.000 0.451 311 T N 0.570 115.177 114.554 0.088 0.000 2.684 311 T HA -0.157 4.193 4.350 0.000 0.000 0.267 311 T C 1.847 176.583 174.700 0.059 0.000 1.036 311 T CA 1.562 63.695 62.100 0.054 0.000 1.148 311 T CB -0.246 68.636 68.868 0.022 0.000 0.863 311 T HN 0.226 nan 8.240 nan 0.000 0.436 312 R N 0.291 120.827 120.500 0.059 0.000 2.096 312 R HA -0.023 4.317 4.340 0.000 0.000 0.235 312 R C 2.535 178.877 176.300 0.070 0.000 1.127 312 R CA 0.923 57.060 56.100 0.062 0.000 0.968 312 R CB -0.716 29.627 30.300 0.072 0.000 0.861 312 R HN 0.242 nan 8.270 nan 0.000 0.440 313 V N 1.150 121.112 119.914 0.081 0.000 2.295 313 V HA -0.253 3.867 4.120 0.000 0.000 0.246 313 V C 2.294 178.450 176.094 0.103 0.000 1.049 313 V CA 1.766 64.111 62.300 0.075 0.000 1.024 313 V CB -0.442 31.414 31.823 0.055 0.000 0.648 313 V HN 0.318 nan 8.190 nan 0.000 0.447 314 R N -0.025 120.553 120.500 0.130 0.000 2.115 314 R HA -0.041 4.299 4.340 0.000 0.000 0.230 314 R C 2.396 178.718 176.300 0.037 0.000 1.111 314 R CA 1.242 57.390 56.100 0.080 0.000 0.976 314 R CB -0.515 29.818 30.300 0.055 0.000 0.870 314 R HN 0.537 nan 8.270 nan 0.000 0.445 315 A N 1.559 124.405 122.820 0.042 0.000 1.902 315 A HA -0.160 4.160 4.320 0.000 0.000 0.217 315 A C 2.107 179.717 177.584 0.043 0.000 1.181 315 A CA 1.048 53.105 52.037 0.033 0.000 0.623 315 A CB -0.427 18.597 19.000 0.040 0.000 0.818 315 A HN 0.247 nan 8.150 nan 0.000 0.443 316 L N -0.139 121.126 121.223 0.069 0.000 2.017 316 L HA -0.123 4.218 4.340 0.000 0.000 0.208 316 L C 2.246 179.151 176.870 0.059 0.000 1.073 316 L CA 1.807 56.715 54.840 0.114 0.000 0.745 316 L CB -0.540 41.599 42.059 0.134 0.000 0.894 316 L HN 0.390 nan 8.230 nan 0.000 0.432 317 L N -0.605 120.624 121.223 0.011 0.000 2.083 317 L HA -0.225 4.115 4.340 0.000 0.000 0.209 317 L C 2.632 179.440 176.870 -0.103 0.000 1.083 317 L CA 1.386 56.185 54.840 -0.068 0.000 0.752 317 L CB -0.646 41.375 42.059 -0.062 0.000 0.899 317 L HN 0.278 nan 8.230 nan 0.000 0.433 318 K N 0.113 120.470 120.400 -0.072 0.000 2.152 318 K HA -0.203 4.117 4.320 0.000 0.000 0.206 318 K C 1.799 178.304 176.600 -0.159 0.000 1.048 318 K CA 1.444 57.677 56.287 -0.090 0.000 0.933 318 K CB -0.069 32.400 32.500 -0.053 0.000 0.721 318 K HN 0.450 nan 8.250 nan 0.000 0.447 319 E N 0.047 120.130 120.200 -0.195 0.000 2.435 319 E HA -0.044 4.306 4.350 0.000 0.000 0.195 319 E C 0.622 176.707 176.600 -0.858 0.000 1.029 319 E CA 0.644 56.811 56.400 -0.387 0.000 0.865 319 E CB 0.416 29.990 29.700 -0.210 0.000 0.833 319 E HN 0.352 nan 8.360 nan 0.000 0.510 323 Q N 1.376 121.155 119.800 -0.035 0.000 2.291 323 Q HA -0.010 4.331 4.340 0.000 0.000 0.206 323 Q C 1.308 177.297 176.000 -0.020 0.000 0.976 323 Q CA 1.213 57.008 55.803 -0.013 0.000 0.875 323 Q CB -0.360 28.388 28.738 0.018 0.000 0.927 323 Q HN 0.466 nan 8.270 nan 0.000 0.450 324 L N -0.031 121.168 121.223 -0.039 0.000 2.640 324 L HA 0.318 4.658 4.340 0.000 0.000 0.230 324 L C 2.198 179.034 176.870 -0.056 0.000 1.123 324 L CA 0.341 55.146 54.840 -0.059 0.000 0.900 324 L CB -0.132 41.867 42.059 -0.100 0.000 1.146 324 L HN 0.127 nan 8.230 nan 0.000 0.484 325 A N -0.218 122.569 122.820 -0.055 0.000 2.070 325 A HA -0.155 4.166 4.320 0.000 0.000 0.220 325 A C 1.459 179.010 177.584 -0.055 0.000 1.159 325 A CA 1.427 53.437 52.037 -0.045 0.000 0.656 325 A CB -0.177 18.794 19.000 -0.048 0.000 0.800 325 A HN 0.301 nan 8.150 nan 0.000 0.453 326 D N -0.755 119.604 120.400 -0.069 0.000 2.395 326 D HA 0.079 4.719 4.640 0.000 0.000 0.213 326 D C 0.119 176.346 176.300 -0.121 0.000 1.110 326 D CA -0.079 53.863 54.000 -0.096 0.000 0.835 326 D CB 0.117 40.872 40.800 -0.075 0.000 0.965 326 D HN 0.206 nan 8.370 nan 0.000 0.505 327 R N 2.278 122.716 120.500 -0.103 0.000 2.590 327 R HA 0.178 4.518 4.340 0.000 0.000 0.274 327 R C -2.129 174.066 176.300 -0.174 0.000 1.061 327 R CA -1.135 54.907 56.100 -0.097 0.000 1.081 327 R CB -0.135 30.134 30.300 -0.052 0.000 0.984 327 R HN 0.060 nan 8.270 nan 0.000 0.448 328 P HA 0.046 nan 4.420 nan 0.000 0.269 328 P C -0.552 176.701 177.300 -0.079 0.000 1.209 328 P CA -0.018 62.960 63.100 -0.202 0.000 0.776 328 P CB 0.336 31.981 31.700 -0.092 0.000 0.876 329 F N 0.670 120.621 119.950 0.002 0.000 2.429 329 F HA 0.084 4.612 4.527 0.001 0.000 0.348 329 F C 1.984 177.807 175.800 0.037 0.000 1.109 329 F CA -0.420 57.591 58.000 0.018 0.000 1.232 329 F CB -0.009 38.995 39.000 0.006 0.000 1.157 329 F HN 0.320 nan 8.300 nan 0.000 0.564 330 S N 1.403 117.270 115.700 0.278 0.000 2.524 330 S HA 0.232 4.703 4.470 0.000 0.000 0.216 330 S C -0.202 174.543 174.600 0.243 0.000 0.987 330 S CA 0.017 58.338 58.200 0.202 0.000 0.909 330 S CB -0.191 63.107 63.200 0.164 0.000 0.781 330 S HN 0.470 nan 8.310 nan 0.000 0.521 331 F N 0.359 120.319 119.950 0.017 0.000 2.708 331 F HA 0.633 5.161 4.527 0.000 0.000 0.309 331 F C -1.660 174.048 175.800 -0.153 0.000 1.120 331 F CA -0.647 57.273 58.000 -0.134 0.000 0.978 331 F CB 0.952 39.723 39.000 -0.383 0.000 1.283 331 F HN 0.155 nan 8.300 nan 0.000 0.439 332 A N 4.926 127.148 122.820 -0.997 0.000 2.566 332 A HA 0.918 5.238 4.320 0.000 0.000 0.297 332 A C -1.521 175.535 177.584 -0.881 0.000 1.059 332 A CA -0.563 51.031 52.037 -0.738 0.000 0.691 332 A CB 2.060 20.871 19.000 -0.315 0.000 1.282 332 A HN 1.167 nan 8.150 nan 0.000 0.401 333 R N 1.091 121.260 120.500 -0.552 0.000 2.716 333 R HA 0.737 5.077 4.340 0.000 0.000 0.271 333 R C -1.083 175.141 176.300 -0.127 0.000 1.028 333 R CA -0.775 55.133 56.100 -0.320 0.000 0.883 333 R CB 0.816 30.934 30.300 -0.303 0.000 1.250 333 R HN 1.186 nan 8.270 nan 0.000 0.465 334 I N -0.883 119.639 120.570 -0.080 0.000 2.677 334 I HA 0.683 4.853 4.170 0.000 0.000 0.305 334 I C -0.586 175.491 176.117 -0.067 0.000 0.988 334 I CA -0.883 60.364 61.300 -0.088 0.000 1.260 334 I CB 1.763 39.650 38.000 -0.189 0.000 1.410 334 I HN 0.681 nan 8.210 nan 0.000 0.523 335 C N 5.672 124.920 119.300 -0.087 0.000 2.516 335 C HA 0.633 5.093 4.460 0.000 0.000 0.338 335 C C -1.344 173.668 174.990 0.038 0.000 1.132 335 C CA -0.387 58.665 59.018 0.057 0.000 1.310 335 C CB 0.354 28.172 27.740 0.130 0.000 1.898 335 C HN 0.904 nan 8.230 nan 0.000 0.452 336 W N 4.550 125.923 121.300 0.121 0.000 2.520 336 W HA 0.718 5.378 4.660 0.000 0.000 0.323 336 W C 0.440 177.060 176.519 0.168 0.000 1.062 336 W CA -0.209 57.217 57.345 0.136 0.000 1.215 336 W CB 1.630 31.111 29.460 0.036 0.000 1.340 336 W HN 0.929 nan 8.180 nan 0.000 0.516 337 C N 1.745 121.335 119.300 0.484 0.000 3.301 337 C HA 0.954 5.414 4.460 0.000 0.000 0.367 337 C C -0.855 174.320 174.990 0.310 0.000 1.980 337 C CA -0.504 58.704 59.018 0.317 0.000 1.349 337 C CB 0.918 28.806 27.740 0.246 0.000 2.412 337 C HN 0.737 nan 8.230 nan 0.000 0.451 338 A N 1.910 124.837 122.820 0.179 0.000 2.408 338 A HA 0.643 4.963 4.320 0.000 0.000 0.295 338 A C -1.787 175.874 177.584 0.129 0.000 1.040 338 A CA -0.250 51.880 52.037 0.155 0.000 0.707 338 A CB 0.893 19.921 19.000 0.048 0.000 1.235 338 A HN 0.787 nan 8.150 nan 0.000 0.418 339 D N 2.558 123.064 120.400 0.176 0.000 2.198 339 D HA 0.466 5.107 4.640 0.000 0.000 0.245 339 D C 0.793 177.149 176.300 0.093 0.000 1.079 339 D CA 0.345 54.431 54.000 0.145 0.000 0.854 339 D CB 1.831 42.744 40.800 0.187 0.000 1.148 339 D HN 0.681 nan 8.370 nan 0.000 0.456 340 T N -1.580 113.008 114.554 0.058 0.000 2.754 340 T HA 0.385 4.735 4.350 0.000 0.000 0.286 340 T C 1.384 176.075 174.700 -0.015 0.000 0.997 340 T CA -0.566 61.542 62.100 0.014 0.000 0.982 340 T CB 1.177 70.054 68.868 0.015 0.000 1.027 340 T HN 0.255 nan 8.240 nan 0.000 0.529 341 A N 1.316 124.097 122.820 -0.065 0.000 2.070 341 A HA -0.029 4.291 4.320 0.000 0.000 0.220 341 A C 1.755 179.300 177.584 -0.064 0.000 1.159 341 A CA 1.343 53.323 52.037 -0.095 0.000 0.656 341 A CB -0.822 18.093 19.000 -0.142 0.000 0.800 341 A HN 0.941 nan 8.150 nan 0.000 0.453 342 N N -2.410 116.261 118.700 -0.049 0.000 2.241 342 N HA 0.082 4.822 4.740 0.000 0.000 0.238 342 N C 0.188 175.677 175.510 -0.035 0.000 1.244 342 N CA -0.041 52.986 53.050 -0.039 0.000 0.880 342 N CB -0.189 38.269 38.487 -0.048 0.000 1.179 342 N HN 0.366 nan 8.380 nan 0.000 0.513 343 R N -0.316 120.168 120.500 -0.025 0.000 3.758 343 R HA -0.135 4.205 4.340 0.000 0.000 0.299 343 R C -0.900 175.335 176.300 -0.108 0.000 1.182 343 R CA 0.953 57.031 56.100 -0.037 0.000 0.809 343 R CB -1.341 28.929 30.300 -0.051 0.000 1.249 343 R HN 0.407 nan 8.270 nan 0.000 0.497 344 E N 0.238 120.376 120.200 -0.104 0.000 2.248 344 E HA 0.258 4.608 4.350 0.000 0.000 0.272 344 E C 0.356 176.950 176.600 -0.011 0.000 1.008 344 E CA -0.532 55.740 56.400 -0.212 0.000 0.856 344 E CB 0.401 30.000 29.700 -0.169 0.000 1.120 344 E HN -0.122 nan 8.360 nan 0.000 0.397 345 F N 0.728 120.700 119.950 0.037 0.000 2.485 345 F HA 0.116 4.643 4.527 0.000 0.000 0.327 345 F C 0.819 176.688 175.800 0.116 0.000 1.203 345 F CA -0.791 57.284 58.000 0.125 0.000 1.295 345 F CB -0.075 39.036 39.000 0.184 0.000 1.191 345 F HN 0.157 nan 8.300 nan 0.000 0.588 346 L N 3.872 125.338 121.223 0.404 0.000 2.356 346 L HA 0.532 4.873 4.340 0.000 0.000 0.264 346 L C -1.069 176.019 176.870 0.363 0.000 1.029 346 L CA -0.199 54.828 54.840 0.312 0.000 0.897 346 L CB -0.156 42.069 42.059 0.277 0.000 1.256 346 L HN 0.431 nan 8.230 nan 0.000 0.444 347 I N 4.146 124.896 120.570 0.300 0.000 2.468 347 I HA 0.537 4.708 4.170 0.000 0.000 0.284 347 I C -1.068 175.190 176.117 0.235 0.000 1.038 347 I CA -0.302 61.155 61.300 0.262 0.000 1.083 347 I CB 1.799 39.903 38.000 0.173 0.000 1.223 347 I HN 0.435 nan 8.210 nan 0.000 0.443 348 D N 4.204 124.749 120.400 0.242 0.000 2.742 348 D HA 0.287 4.927 4.640 0.000 0.000 0.262 348 D C -0.920 175.464 176.300 0.141 0.000 1.240 348 D CA -0.729 53.402 54.000 0.219 0.000 0.752 348 D CB 1.956 42.922 40.800 0.278 0.000 1.290 348 D HN 0.277 nan 8.370 nan 0.000 0.420 349 R N 0.906 121.444 120.500 0.064 0.000 2.594 349 R HA 0.205 4.546 4.340 0.000 0.000 0.272 349 R C 0.483 176.745 176.300 -0.064 0.000 1.074 349 R CA -0.491 55.592 56.100 -0.029 0.000 1.105 349 R CB 0.407 30.650 30.300 -0.095 0.000 1.008 349 R HN 0.368 nan 8.270 nan 0.000 0.472 350 H N 4.837 123.777 119.070 -0.217 0.000 2.848 350 H HA 0.019 4.576 4.556 0.000 0.000 0.341 350 H C -1.479 173.580 175.328 -0.449 0.000 1.060 350 H CA -1.482 54.281 56.048 -0.474 0.000 1.444 350 H CB 1.361 30.866 29.762 -0.428 0.000 1.446 350 H HN 0.443 nan 8.280 nan 0.000 0.583 351 P HA -0.100 nan 4.420 nan 0.000 0.223 351 P C 1.094 178.250 177.300 -0.240 0.000 1.151 351 P CA 1.037 63.876 63.100 -0.436 0.000 0.787 351 P CB 0.488 31.893 31.700 -0.491 0.000 0.788 352 Q N -1.442 118.251 119.800 -0.179 0.000 2.462 352 Q HA 0.032 4.372 4.340 0.000 0.000 0.224 352 Q C 0.056 176.033 176.000 -0.039 0.000 0.911 352 Q CA 0.120 55.831 55.803 -0.153 0.000 0.925 352 Q CB 0.360 28.893 28.738 -0.341 0.000 1.063 352 Q HN 0.103 nan 8.270 nan 0.000 0.572 353 Y N 1.133 121.482 120.300 0.081 0.000 2.627 353 Y HA 0.108 4.658 4.550 0.000 0.000 0.347 353 Y C 0.811 176.694 175.900 -0.029 0.000 1.099 353 Y CA -0.249 57.795 58.100 -0.094 0.000 1.408 353 Y CB -0.400 37.844 38.460 -0.359 0.000 1.247 353 Y HN 0.305 nan 8.280 nan 0.000 0.506 354 H N 0.645 119.749 119.070 0.056 0.000 2.431 354 H HA -0.171 4.385 4.556 0.000 0.000 0.297 354 H C 1.317 176.621 175.328 -0.040 0.000 1.115 354 H CA 2.239 58.285 56.048 -0.003 0.000 1.277 354 H CB 0.531 30.290 29.762 -0.005 0.000 1.372 354 H HN 0.481 nan 8.280 nan 0.000 0.516 355 S N -0.195 115.530 115.700 0.041 0.000 2.556 355 S HA 0.143 4.613 4.470 0.000 0.000 0.216 355 S C -0.108 174.389 174.600 -0.171 0.000 0.970 355 S CA -0.314 57.849 58.200 -0.062 0.000 0.912 355 S CB 0.320 63.513 63.200 -0.012 0.000 0.790 355 S HN 0.249 nan 8.310 nan 0.000 0.504 356 L N 2.433 123.574 121.223 -0.138 0.000 2.295 356 L HA 0.559 4.899 4.340 0.000 0.000 0.285 356 L C -0.900 175.871 176.870 -0.166 0.000 1.035 356 L CA -0.321 54.425 54.840 -0.156 0.000 0.806 356 L CB 1.273 43.286 42.059 -0.077 0.000 1.214 356 L HN -0.105 nan 8.230 nan 0.000 0.426 357 V N 5.809 125.573 119.914 -0.250 0.000 2.495 357 V HA 0.448 4.569 4.120 0.000 0.000 0.298 357 V C -0.388 175.741 176.094 0.059 0.000 1.031 357 V CA -0.851 61.349 62.300 -0.167 0.000 0.871 357 V CB 1.705 33.261 31.823 -0.445 0.000 0.988 357 V HN 0.475 nan 8.190 nan 0.000 0.432 358 L N 3.894 125.235 121.223 0.197 0.000 2.312 358 L HA 0.673 5.014 4.340 0.000 0.000 0.281 358 L C 0.802 177.887 176.870 0.357 0.000 1.070 358 L CA 0.253 55.301 54.840 0.346 0.000 0.805 358 L CB 1.096 43.447 42.059 0.486 0.000 1.174 358 L HN 0.842 nan 8.230 nan 0.000 0.434 359 G N 2.512 111.548 108.800 0.393 0.000 3.764 359 G HA2 0.545 4.505 3.960 0.000 0.000 0.333 359 G HA3 0.545 4.505 3.960 0.000 0.000 0.333 359 G C -0.210 175.001 174.900 0.518 0.000 1.551 359 G CA -0.209 45.155 45.100 0.440 0.000 0.995 359 G HN 0.832 nan 8.290 nan 0.000 0.485 360 C N -1.371 118.201 119.300 0.453 0.000 3.258 360 C HA 0.904 5.364 4.460 0.000 0.000 0.376 360 C C 1.267 176.318 174.990 0.100 0.000 1.869 360 C CA -0.124 58.992 59.018 0.163 0.000 1.189 360 C CB 1.283 29.100 27.740 0.128 0.000 2.230 360 C HN 2.127 nan 8.230 nan 0.000 0.432 361 G N 0.056 108.827 108.800 -0.048 0.000 2.246 361 G HA2 0.135 4.095 3.960 0.000 0.000 0.273 361 G HA3 0.135 4.095 3.960 0.000 0.000 0.273 361 G C 0.906 175.817 174.900 0.019 0.000 1.055 361 G CA 0.882 45.992 45.100 0.018 0.000 0.851 361 G HN 2.191 nan 8.290 nan 0.000 0.500 362 A N -0.343 122.251 122.820 -0.378 0.000 2.125 362 A HA 0.391 4.711 4.320 0.000 0.000 0.219 362 A C 2.102 179.695 177.584 0.013 0.000 1.156 362 A CA 1.823 53.568 52.037 -0.486 0.000 0.671 362 A CB -0.287 18.073 19.000 -1.067 0.000 0.794 362 A HN 1.836 nan 8.150 nan 0.000 0.459 363 S N -2.755 112.964 115.700 0.032 0.000 3.641 363 S HA -0.117 4.354 4.470 0.000 0.000 0.346 363 S C 1.219 175.814 174.600 -0.009 0.000 1.074 363 S CA 1.074 59.317 58.200 0.071 0.000 1.026 363 S CB -2.083 61.173 63.200 0.094 0.000 0.908 363 S HN 2.412 nan 8.310 nan 0.000 0.479 364 G N 1.339 110.122 108.800 -0.028 0.000 2.203 364 G HA2 -0.367 3.593 3.960 0.000 0.000 0.263 364 G HA3 -0.367 3.593 3.960 0.000 0.000 0.263 364 G C 0.210 175.033 174.900 -0.129 0.000 1.012 364 G CA 0.869 45.864 45.100 -0.174 0.000 0.749 364 G HN 1.229 nan 8.290 nan 0.000 0.512 365 R N -1.815 118.693 120.500 0.013 0.000 2.534 365 R HA 0.391 4.731 4.340 0.000 0.000 0.438 365 R C 1.318 177.844 176.300 0.377 0.000 0.913 365 R CA 0.475 56.644 56.100 0.117 0.000 1.130 365 R CB -0.029 30.211 30.300 -0.101 0.000 1.611 365 R HN 0.471 nan 8.270 nan 0.000 0.571 366 G N 0.207 109.191 108.800 0.307 0.000 3.088 366 G HA2 -0.066 3.895 3.960 0.000 0.000 0.217 366 G HA3 -0.066 3.895 3.960 0.000 0.000 0.217 366 G C 0.643 175.891 174.900 0.581 0.000 1.159 366 G CA -0.302 45.089 45.100 0.484 0.000 0.760 366 G HN 0.244 nan 8.290 nan 0.000 0.550 367 F N 2.788 122.925 119.950 0.311 0.000 2.186 367 F HA -0.029 4.498 4.527 0.001 0.000 0.299 367 F C 2.718 178.699 175.800 0.302 0.000 1.090 367 F CA 1.719 59.894 58.000 0.291 0.000 1.307 367 F CB 0.169 39.291 39.000 0.204 0.000 1.019 367 F HN 0.215 nan 8.300 nan 0.000 0.489 368 K N -0.851 119.647 120.400 0.164 0.000 2.360 368 K HA -0.221 4.099 4.320 0.000 0.000 0.201 368 K C 1.082 177.557 176.600 -0.209 0.000 1.046 368 K CA 1.751 58.034 56.287 -0.006 0.000 0.945 368 K CB -1.003 31.371 32.500 -0.209 0.000 0.750 368 K HN 0.390 nan 8.250 nan 0.000 0.464 369 Y N 0.921 121.212 120.300 -0.014 0.000 2.471 369 Y HA 0.077 4.627 4.550 0.000 0.000 0.286 369 Y C 1.804 177.457 175.900 -0.413 0.000 1.188 369 Y CA -0.523 57.459 58.100 -0.197 0.000 1.286 369 Y CB -0.101 38.229 38.460 -0.217 0.000 1.072 369 Y HN 0.004 nan 8.280 nan 0.000 0.517 370 L N 2.086 123.067 121.223 -0.404 0.000 2.034 370 L HA -0.175 4.165 4.340 0.000 0.000 0.217 370 L C -0.895 175.530 176.870 -0.742 0.000 1.077 370 L CA 2.180 56.696 54.840 -0.540 0.000 0.769 370 L CB -1.426 40.209 42.059 -0.706 0.000 0.890 370 L HN 0.020 nan 8.230 nan 0.000 0.435 371 P HA -0.062 nan 4.420 nan 0.000 0.222 371 P C 1.139 178.171 177.300 -0.447 0.000 1.147 371 P CA 1.781 64.046 63.100 -1.393 0.000 0.790 371 P CB -0.008 30.692 31.700 -1.668 0.000 0.780 372 S N -3.063 112.410 115.700 -0.380 0.000 2.663 372 S HA 0.118 4.588 4.470 0.000 0.000 0.247 372 S C 1.534 175.913 174.600 -0.368 0.000 1.074 372 S CA -0.200 57.814 58.200 -0.310 0.000 0.955 372 S CB -1.099 61.964 63.200 -0.227 0.000 0.901 372 S HN -0.077 nan 8.310 nan 0.000 0.505 373 I N 3.826 124.170 120.570 -0.375 0.000 2.361 373 I HA 0.086 4.257 4.170 0.000 0.000 0.251 373 I C 2.311 178.152 176.117 -0.459 0.000 1.133 373 I CA 1.306 62.282 61.300 -0.540 0.000 1.413 373 I CB -0.730 36.651 38.000 -1.032 0.000 1.073 373 I HN 0.417 nan 8.210 nan 0.000 0.424 374 G N 0.262 108.881 108.800 -0.303 0.000 2.469 374 G HA2 -0.326 3.634 3.960 0.000 0.000 0.220 374 G HA3 -0.326 3.634 3.960 0.000 0.000 0.220 374 G C 1.595 176.338 174.900 -0.262 0.000 1.136 374 G CA 0.936 45.944 45.100 -0.154 0.000 0.759 374 G HN 0.374 nan 8.290 nan 0.000 0.562 375 N N -0.000 118.376 118.700 -0.539 0.000 2.166 375 N HA -0.065 4.676 4.740 0.000 0.000 0.186 375 N C 2.056 177.439 175.510 -0.212 0.000 1.019 375 N CA 0.824 53.625 53.050 -0.415 0.000 0.856 375 N CB -0.272 37.915 38.487 -0.500 0.000 0.993 375 N HN 0.301 nan 8.380 nan 0.000 0.426 376 L N 1.107 122.198 121.223 -0.221 0.000 2.109 376 L HA 0.085 4.425 4.340 0.000 0.000 0.207 376 L C 1.939 178.763 176.870 -0.077 0.000 1.086 376 L CA 1.088 55.845 54.840 -0.139 0.000 0.760 376 L CB -0.389 41.567 42.059 -0.171 0.000 0.910 376 L HN 0.071 nan 8.230 nan 0.000 0.437 377 I N -1.702 118.806 120.570 -0.102 0.000 2.252 377 I HA -0.252 3.918 4.170 0.000 0.000 0.245 377 I C 2.283 178.473 176.117 0.122 0.000 1.102 377 I CA 1.059 62.373 61.300 0.023 0.000 1.385 377 I CB -0.386 37.613 38.000 -0.003 0.000 1.064 377 I HN 0.048 nan 8.210 nan 0.000 0.414 378 V N 0.706 120.634 119.914 0.024 0.000 2.358 378 V HA -0.276 3.844 4.120 0.000 0.000 0.246 378 V C 2.060 178.199 176.094 0.076 0.000 1.047 378 V CA 1.888 64.228 62.300 0.066 0.000 1.035 378 V CB -0.692 31.126 31.823 -0.008 0.000 0.658 378 V HN 0.378 nan 8.190 nan 0.000 0.452 379 D N 0.550 120.967 120.400 0.027 0.000 2.123 379 D HA -0.063 4.578 4.640 0.000 0.000 0.196 379 D C 1.353 177.671 176.300 0.031 0.000 0.992 379 D CA 1.322 55.335 54.000 0.022 0.000 0.833 379 D CB -0.426 40.371 40.800 -0.005 0.000 0.954 379 D HN 0.506 nan 8.370 nan 0.000 0.455 383 G N 2.353 111.141 108.800 -0.020 0.000 2.171 383 G HA2 -0.314 3.646 3.960 0.000 0.000 0.238 383 G HA3 -0.314 3.646 3.960 0.000 0.000 0.238 383 G C 0.415 175.292 174.900 -0.039 0.000 1.039 383 G CA 0.740 45.812 45.100 -0.046 0.000 0.759 383 G HN 0.139 nan 8.290 nan 0.000 0.501 384 K N -0.619 119.768 120.400 -0.021 0.000 2.387 384 K HA 0.345 4.665 4.320 0.000 0.000 0.203 384 K C 0.883 177.474 176.600 -0.014 0.000 1.030 384 K CA -0.169 56.110 56.287 -0.013 0.000 1.099 384 K CB 1.382 33.884 32.500 0.003 0.000 0.863 384 K HN 0.276 nan 8.250 nan 0.000 0.529 385 V N 4.039 123.942 119.914 -0.019 0.000 2.521 385 V HA 0.059 4.179 4.120 0.000 0.000 0.286 385 V C -2.054 174.046 176.094 0.010 0.000 1.034 385 V CA -1.470 60.835 62.300 0.009 0.000 1.045 385 V CB 0.009 31.864 31.823 0.053 0.000 0.974 385 V HN 0.105 nan 8.190 nan 0.000 0.480 386 P HA 0.067 nan 4.420 nan 0.000 0.267 386 P C 0.630 177.964 177.300 0.057 0.000 1.200 386 P CA -0.121 62.994 63.100 0.026 0.000 0.772 386 P CB 0.562 32.275 31.700 0.021 0.000 0.855 387 Q N 3.378 123.206 119.800 0.047 0.000 2.029 387 Q HA -0.271 4.069 4.340 0.000 0.000 0.209 387 Q C 1.485 177.539 176.000 0.090 0.000 0.999 387 Q CA 2.264 58.111 55.803 0.073 0.000 0.857 387 Q CB -0.400 28.364 28.738 0.044 0.000 0.926 387 Q HN 0.353 nan 8.270 nan 0.000 0.415 388 K N -0.479 119.952 120.400 0.052 0.000 2.097 388 K HA -0.045 4.275 4.320 0.000 0.000 0.205 388 K C 2.173 178.793 176.600 0.032 0.000 1.050 388 K CA 1.346 57.654 56.287 0.035 0.000 0.938 388 K CB -0.148 32.362 32.500 0.017 0.000 0.718 388 K HN 0.305 nan 8.250 nan 0.000 0.442 389 I N 0.179 120.776 120.570 0.044 0.000 2.202 389 I HA -0.283 3.887 4.170 0.000 0.000 0.242 389 I C 2.527 178.681 176.117 0.061 0.000 1.091 389 I CA 1.377 62.700 61.300 0.039 0.000 1.368 389 I CB -0.407 37.616 38.000 0.039 0.000 1.058 389 I HN 0.227 nan 8.210 nan 0.000 0.410 390 H N 1.464 120.541 119.070 0.013 0.000 2.353 390 H HA -0.201 4.356 4.556 0.000 0.000 0.298 390 H C 2.075 177.419 175.328 0.027 0.000 1.103 390 H CA 1.817 57.880 56.048 0.025 0.000 1.293 390 H CB 0.021 29.796 29.762 0.022 0.000 1.372 390 H HN 0.164 nan 8.280 nan 0.000 0.501 391 E N -0.176 119.981 120.200 -0.070 0.000 2.153 391 E HA -0.125 4.226 4.350 0.000 0.000 0.194 391 E C 2.247 178.768 176.600 -0.131 0.000 0.988 391 E CA 0.774 57.099 56.400 -0.126 0.000 0.811 391 E CB -0.293 29.396 29.700 -0.018 0.000 0.746 391 E HN 0.425 nan 8.360 nan 0.000 0.466 392 L N 0.633 121.801 121.223 -0.091 0.000 2.209 392 L HA 0.035 4.375 4.340 0.000 0.000 0.207 392 L C 2.087 178.910 176.870 -0.079 0.000 1.094 392 L CA 0.995 55.786 54.840 -0.081 0.000 0.790 392 L CB -0.081 41.936 42.059 -0.070 0.000 0.932 392 L HN 0.120 nan 8.230 nan 0.000 0.447 393 I N -2.812 117.719 120.570 -0.066 0.000 4.018 393 I HA 0.159 4.329 4.170 0.000 0.000 0.337 393 I C 0.739 176.864 176.117 0.014 0.000 1.327 393 I CA -0.534 60.773 61.300 0.011 0.000 1.100 393 I CB -0.447 37.607 38.000 0.090 0.000 1.025 393 I HN 0.048 nan 8.210 nan 0.000 0.396 394 K N 1.201 121.520 120.400 -0.135 0.000 2.286 394 K HA -0.088 4.232 4.320 0.000 0.000 0.256 394 K C -0.168 176.476 176.600 0.073 0.000 0.999 394 K CA -0.547 55.670 56.287 -0.117 0.000 0.908 394 K CB 0.556 32.788 32.500 -0.446 0.000 0.981 394 K HN 0.321 nan 8.250 nan 0.000 0.500 395 W N 2.740 124.025 121.300 -0.026 0.000 2.385 395 W HA -0.084 4.576 4.660 0.000 0.000 0.336 395 W C -0.685 175.813 176.519 -0.036 0.000 1.351 395 W CA 0.517 57.852 57.345 -0.017 0.000 1.295 395 W CB 0.200 29.611 29.460 -0.081 0.000 1.239 395 W HN 0.778 nan 8.180 nan 0.000 0.565 396 N N 7.941 126.405 118.700 -0.392 0.000 2.697 396 N HA 0.153 4.893 4.740 0.000 0.000 0.253 396 N C -1.697 173.629 175.510 -0.306 0.000 1.604 396 N CA -1.399 51.507 53.050 -0.239 0.000 0.772 396 N CB 0.673 39.072 38.487 -0.146 0.000 1.267 396 N HN 0.101 nan 8.380 nan 0.000 0.510 397 P HA -0.083 nan 4.420 nan 0.000 0.218 397 P C 0.547 177.774 177.300 -0.121 0.000 1.148 397 P CA 1.023 63.990 63.100 -0.221 0.000 0.822 397 P CB 0.625 32.271 31.700 -0.090 0.000 0.784 398 D N -0.018 120.330 120.400 -0.087 0.000 2.123 398 D HA -0.130 4.510 4.640 0.000 0.000 0.196 398 D C 2.006 178.259 176.300 -0.079 0.000 0.992 398 D CA 0.751 54.715 54.000 -0.062 0.000 0.833 398 D CB -0.805 39.971 40.800 -0.040 0.000 0.954 398 D HN 0.207 nan 8.370 nan 0.000 0.455 399 I N 0.246 120.758 120.570 -0.097 0.000 2.454 399 I HA -0.203 3.967 4.170 0.000 0.000 0.254 399 I C 1.642 177.684 176.117 -0.125 0.000 1.156 399 I CA 0.834 62.074 61.300 -0.100 0.000 1.433 399 I CB 0.172 38.113 38.000 -0.098 0.000 1.082 399 I HN -0.106 nan 8.210 nan 0.000 0.432 400 A N 0.373 123.107 122.820 -0.143 0.000 2.308 400 A HA 0.532 4.852 4.320 0.000 0.000 0.217 400 A C 1.126 178.609 177.584 -0.168 0.000 1.216 400 A CA 0.259 52.187 52.037 -0.182 0.000 0.864 400 A CB -0.423 18.472 19.000 -0.176 0.000 0.902 400 A HN 0.335 nan 8.150 nan 0.000 0.499 401 A N 0.403 123.154 122.820 -0.115 0.000 2.498 401 A HA 0.370 4.690 4.320 0.000 0.000 0.239 401 A C 0.592 178.114 177.584 -0.103 0.000 1.068 401 A CA 0.304 52.292 52.037 -0.082 0.000 0.766 401 A CB -0.733 18.235 19.000 -0.053 0.000 1.003 401 A HN 0.738 nan 8.150 nan 0.000 0.497 402 N N -0.475 118.178 118.700 -0.078 0.000 2.705 402 N HA -0.195 4.545 4.740 0.000 0.000 0.255 402 N C -0.048 175.363 175.510 -0.165 0.000 1.008 402 N CA 1.017 54.018 53.050 -0.081 0.000 0.742 402 N CB -0.982 37.472 38.487 -0.055 0.000 0.906 402 N HN 0.791 nan 8.380 nan 0.000 0.541 403 R N 1.135 121.461 120.500 -0.290 0.000 2.442 403 R HA 0.118 4.458 4.340 0.000 0.000 0.291 403 R C -0.002 175.970 176.300 -0.547 0.000 1.069 403 R CA -0.409 55.371 56.100 -0.532 0.000 1.022 403 R CB 0.427 30.138 30.300 -0.981 0.000 0.976 403 R HN 0.194 nan 8.270 nan 0.000 0.443 404 N N 4.278 122.752 118.700 -0.377 0.000 2.508 404 N HA -0.014 4.726 4.740 0.000 0.000 0.253 404 N C -0.177 175.216 175.510 -0.196 0.000 1.145 404 N CA -0.211 52.710 53.050 -0.215 0.000 0.973 404 N CB 0.173 38.593 38.487 -0.112 0.000 1.305 404 N HN 0.596 nan 8.380 nan 0.000 0.506 405 W N 1.891 123.192 121.300 0.001 0.000 2.468 405 W HA 0.032 4.692 4.660 0.000 0.000 0.262 405 W C 1.537 178.053 176.519 -0.004 0.000 1.241 405 W CA -0.155 57.194 57.345 0.005 0.000 1.232 405 W CB 0.306 29.773 29.460 0.012 0.000 1.124 405 W HN 0.338 nan 8.180 nan 0.000 0.597 406 R N 0.429 121.026 120.500 0.162 0.000 2.359 406 R HA 0.028 4.369 4.340 0.000 0.000 0.231 406 R C -0.080 176.236 176.300 0.027 0.000 0.913 406 R CA 0.150 56.299 56.100 0.081 0.000 1.075 406 R CB -0.458 29.874 30.300 0.054 0.000 1.087 406 R HN 0.030 nan 8.270 nan 0.000 0.515 407 D N 1.880 122.289 120.400 0.015 0.000 2.450 407 D HA -0.056 4.584 4.640 0.000 0.000 0.247 407 D C 1.111 177.406 176.300 -0.009 0.000 1.162 407 D CA 0.485 54.475 54.000 -0.016 0.000 0.879 407 D CB 1.260 42.037 40.800 -0.037 0.000 1.163 407 D HN 0.171 nan 8.370 nan 0.000 0.472 408 T N 1.286 115.812 114.554 -0.046 0.000 3.085 408 T HA -0.021 4.330 4.350 0.000 0.000 0.263 408 T C 1.616 176.288 174.700 -0.047 0.000 1.127 408 T CA -0.134 61.927 62.100 -0.064 0.000 1.103 408 T CB -0.362 68.410 68.868 -0.160 0.000 0.921 408 T HN 0.595 nan 8.240 nan 0.000 0.510 409 L N 0.773 121.975 121.223 -0.036 0.000 3.678 409 L HA -0.217 4.123 4.340 0.000 0.000 0.425 409 L C 1.386 178.259 176.870 0.004 0.000 1.240 409 L CA 0.380 55.220 54.840 -0.000 0.000 0.876 409 L CB -2.343 39.743 42.059 0.045 0.000 1.766 409 L HN 0.680 nan 8.230 nan 0.000 0.917 410 G N -0.969 107.788 108.800 -0.073 0.000 2.162 410 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 410 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 410 G C 0.399 175.248 174.900 -0.085 0.000 0.976 410 G CA 0.543 45.615 45.100 -0.047 0.000 0.655 410 G HN 0.510 nan 8.290 nan 0.000 0.533 411 R N -1.019 119.372 120.500 -0.182 0.000 2.536 411 R HA 0.768 5.108 4.340 0.000 0.000 0.279 411 R C -0.393 175.670 176.300 -0.396 0.000 1.001 411 R CA -0.376 55.676 56.100 -0.080 0.000 1.027 411 R CB 0.775 31.125 30.300 0.084 0.000 1.096 411 R HN 0.122 nan 8.270 nan 0.000 0.502 412 F N -0.733 119.275 119.950 0.096 0.000 2.691 412 F HA 0.688 5.215 4.527 0.000 0.000 0.334 412 F C 0.613 176.462 175.800 0.082 0.000 1.107 412 F CA -0.321 57.721 58.000 0.069 0.000 0.991 412 F CB 2.204 41.228 39.000 0.039 0.000 1.400 412 F HN 0.705 nan 8.300 nan 0.000 0.503 413 G N -0.033 108.935 108.800 0.279 0.000 2.587 413 G HA2 0.470 4.431 3.960 0.000 0.000 0.686 413 G HA3 0.470 4.431 3.960 0.000 0.000 0.686 413 G C -0.041 174.942 174.900 0.138 0.000 1.236 413 G CA -0.387 44.820 45.100 0.179 0.000 0.820 413 G HN 1.857 nan 8.290 nan 0.000 0.645 414 G N 0.781 109.641 108.800 0.100 0.000 2.596 414 G HA2 -0.049 3.911 3.960 0.000 0.000 0.295 414 G HA3 -0.049 3.911 3.960 0.000 0.000 0.295 414 G C -0.146 174.763 174.900 0.015 0.000 1.240 414 G CA 1.275 46.402 45.100 0.044 0.000 0.985 414 G HN 1.676 nan 8.290 nan 0.000 0.555 415 P HA 0.097 nan 4.420 nan 0.000 0.245 415 P C 0.379 177.667 177.300 -0.020 0.000 1.212 415 P CA 0.994 64.072 63.100 -0.037 0.000 0.774 415 P CB -0.435 31.215 31.700 -0.084 0.000 0.999 416 N N 0.188 118.890 118.700 0.003 0.000 2.740 416 N HA -0.205 4.535 4.740 0.000 0.000 0.248 416 N C -0.088 175.397 175.510 -0.043 0.000 1.062 416 N CA 0.718 53.772 53.050 0.006 0.000 0.704 416 N CB -0.938 37.585 38.487 0.060 0.000 0.968 416 N HN 0.545 nan 8.380 nan 0.000 0.547 417 R N -2.728 117.729 120.500 -0.071 0.000 2.710 417 R HA 0.689 5.030 4.340 0.000 0.000 0.270 417 R C -0.765 175.456 176.300 -0.130 0.000 1.021 417 R CA -1.024 55.023 56.100 -0.087 0.000 0.889 417 R CB 0.994 31.247 30.300 -0.078 0.000 1.243 417 R HN -0.111 nan 8.270 nan 0.000 0.464 421 F N 1.360 121.497 119.950 0.311 0.000 2.333 421 F HA -0.049 4.478 4.527 0.000 0.000 0.300 421 F C 2.125 178.006 175.800 0.134 0.000 1.083 421 F CA 1.007 59.132 58.000 0.208 0.000 1.395 421 F CB -0.399 38.839 39.000 0.395 0.000 1.056 421 F HN 0.522 nan 8.300 nan 0.000 0.529 422 H N -0.724 118.524 119.070 0.297 0.000 2.456 422 H HA -0.126 4.430 4.556 0.000 0.000 0.296 422 H C 1.533 176.934 175.328 0.121 0.000 1.079 422 H CA 1.595 57.749 56.048 0.177 0.000 1.322 422 H CB -0.274 29.558 29.762 0.117 0.000 1.388 422 H HN 0.119 nan 8.280 nan 0.000 0.538 423 D N -0.192 120.330 120.400 0.204 0.000 2.347 423 D HA -0.006 4.634 4.640 0.000 0.000 0.213 423 D C 0.075 176.408 176.300 0.054 0.000 0.985 423 D CA 0.222 54.284 54.000 0.104 0.000 0.879 423 D CB 0.167 41.004 40.800 0.061 0.000 0.919 423 D HN 0.082 nan 8.370 nan 0.000 0.526 424 V N 2.029 121.974 119.914 0.051 0.000 2.439 424 V HA 0.011 4.131 4.120 0.000 0.000 0.271 424 V C 1.463 177.522 176.094 -0.059 0.000 1.040 424 V CA 0.132 62.378 62.300 -0.089 0.000 1.002 424 V CB 1.315 32.964 31.823 -0.290 0.000 1.000 424 V HN -0.032 nan 8.190 nan 0.000 0.477 425 K N 3.265 123.623 120.400 -0.070 0.000 2.137 425 K HA 0.092 4.413 4.320 0.000 0.000 0.202 425 K C 0.711 177.312 176.600 0.002 0.000 1.052 425 K CA 0.693 56.974 56.287 -0.011 0.000 0.961 425 K CB 0.543 33.037 32.500 -0.010 0.000 0.741 425 K HN 0.714 nan 8.250 nan 0.000 0.452 426 E N -0.190 119.955 120.200 -0.092 0.000 2.272 426 E HA 0.177 4.527 4.350 0.000 0.000 0.269 426 E C -1.701 174.800 176.600 -0.165 0.000 0.877 426 E CA -0.675 55.710 56.400 -0.025 0.000 0.755 426 E CB 1.116 30.807 29.700 -0.015 0.000 1.192 426 E HN -0.041 nan 8.360 nan 0.000 0.422 427 W N 1.846 123.144 121.300 -0.003 0.000 2.578 427 W HA 0.297 4.957 4.660 0.000 0.000 0.353 427 W C 0.577 177.097 176.519 0.002 0.000 1.088 427 W CA -0.482 56.858 57.345 -0.007 0.000 1.235 427 W CB 1.473 30.919 29.460 -0.024 0.000 1.362 427 W HN 0.436 nan 8.180 nan 0.000 0.592 428 T N -0.553 114.156 114.554 0.258 0.000 2.795 428 T HA 0.026 4.376 4.350 0.000 0.000 0.314 428 T C -0.035 174.761 174.700 0.159 0.000 1.069 428 T CA -0.168 62.041 62.100 0.181 0.000 1.071 428 T CB 0.523 69.507 68.868 0.194 0.000 0.988 428 T HN 0.389 nan 8.240 nan 0.000 0.543 429 N N 0.790 119.553 118.700 0.106 0.000 2.757 429 N HA 0.327 5.067 4.740 0.000 0.000 0.296 429 N C -1.320 174.231 175.510 0.068 0.000 1.874 429 N CA -0.505 52.590 53.050 0.074 0.000 0.885 429 N CB 0.236 38.755 38.487 0.054 0.000 1.242 429 N HN 0.531 nan 8.380 nan 0.000 0.488 430 V N 0.863 120.824 119.914 0.078 0.000 2.716 430 V HA 0.347 4.467 4.120 0.000 0.000 0.304 430 V C 0.716 176.862 176.094 0.087 0.000 1.053 430 V CA -0.876 61.474 62.300 0.084 0.000 0.984 430 V CB 1.648 33.526 31.823 0.092 0.000 1.021 430 V HN 0.463 nan 8.190 nan 0.000 0.467 431 Q N 1.746 121.607 119.800 0.101 0.000 2.310 431 Q HA -0.071 4.269 4.340 0.000 0.000 0.315 431 Q C -0.939 175.167 176.000 0.177 0.000 1.081 431 Q CA 0.147 56.026 55.803 0.127 0.000 0.981 431 Q CB 0.241 29.044 28.738 0.109 0.000 1.184 431 Q HN 0.686 nan 8.270 nan 0.000 0.389 432 Y N 4.172 124.514 120.300 0.070 0.000 2.411 432 Y HA 0.210 4.760 4.550 0.000 0.000 0.333 432 Y C -0.588 175.392 175.900 0.133 0.000 1.186 432 Y CA -0.003 58.153 58.100 0.092 0.000 1.381 432 Y CB 0.643 39.136 38.460 0.055 0.000 1.273 432 Y HN 0.650 nan 8.280 nan 0.000 0.546 433 R N 4.726 124.865 120.500 -0.602 0.000 2.575 433 R HA 0.220 4.561 4.340 0.000 0.000 0.293 433 R C -1.783 173.964 176.300 -0.921 0.000 0.983 433 R CA -0.805 54.950 56.100 -0.575 0.000 0.887 433 R CB 1.054 31.191 30.300 -0.272 0.000 1.184 433 R HN 0.730 nan 8.270 nan 0.000 0.445 434 D N 5.877 125.878 120.400 -0.665 0.000 2.422 434 D HA 0.062 4.702 4.640 0.000 0.000 0.227 434 D C 1.309 177.518 176.300 -0.151 0.000 1.190 434 D CA -0.544 53.282 54.000 -0.291 0.000 0.905 434 D CB 0.614 41.420 40.800 0.009 0.000 1.034 434 D HN 0.651 nan 8.370 nan 0.000 0.507 435 I N 0.345 120.841 120.570 -0.123 0.000 3.444 435 I HA 0.005 4.176 4.170 0.000 0.000 0.287 435 I C 0.956 177.052 176.117 -0.035 0.000 1.302 435 I CA 0.088 61.317 61.300 -0.119 0.000 1.368 435 I CB 0.071 37.984 38.000 -0.144 0.000 1.048 435 I HN 0.011 nan 8.210 nan 0.000 0.487 436 S N 0.415 116.130 115.700 0.025 0.000 2.558 436 S HA 0.168 4.638 4.470 0.000 0.000 0.217 436 S C 0.596 175.221 174.600 0.041 0.000 0.975 436 S CA 0.155 58.394 58.200 0.064 0.000 0.912 436 S CB -0.028 63.267 63.200 0.158 0.000 0.776 436 S HN 0.300 nan 8.310 nan 0.000 0.526 437 K N 2.043 122.452 120.400 0.015 0.000 2.234 437 K HA 0.439 4.760 4.320 0.000 0.000 0.277 437 K C -0.225 176.366 176.600 -0.015 0.000 1.038 437 K CA -0.101 56.189 56.287 0.006 0.000 0.888 437 K CB 1.113 33.618 32.500 0.008 0.000 1.091 437 K HN 0.180 nan 8.250 nan 0.000 0.467 438 L N 0.000 121.217 121.223 -0.009 0.000 2.949 438 L HA 0.000 4.340 4.340 0.000 0.000 0.249 438 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 438 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 438 L HN 0.000 nan 8.230 nan 0.000 0.502