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 2glx_1_F DATA FIRST_RESID 2 DATA SEQUENCE NRWGLIGAST IAREWVIGAI RATGGEVVSM MSTSAERGAA YATENGIGKS DATA SEQUENCE VTSVEELVGD PDVDAVYVST TNELHREQTL AAIRAGKHVL CEKPLAMTLE DATA SEQUENCE DAREMVVAAR EAGVVLGTNH HLRNAAAHRA MRDAIAEGRI GRPIAARVFH DATA SEQUENCE AVYLPPHLQG WRLERPEAGG GVILDITVHD ADTLRFVLND DPAEAVAISH DATA SEQUENCE SAGMGKEGVE DGVMGVLRFQ SGVIAQFHDA FTTKFAETGF EVHGTEGSLI DATA SEQUENCE GRNVMTQKPV GTVTLRNAEG ESQLPLDPAN LYETALAAFH SAIEGHGQPS DATA SEQUENCE ATGEDGVWSL ATGLAVVKAA ATGQAAEIET GL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.561 175.510 0.085 0.000 1.280 2 N CA 0.000 53.053 53.050 0.004 0.000 0.885 2 N CB 0.000 38.488 38.487 0.002 0.000 1.341 3 R N 0.057 120.556 120.500 -0.001 0.000 2.393 3 R HA 0.409 4.747 4.340 -0.003 0.000 0.315 3 R C -1.783 174.502 176.300 -0.025 0.000 0.952 3 R CA -0.358 55.773 56.100 0.052 0.000 0.842 3 R CB 1.089 31.408 30.300 0.033 0.000 1.163 3 R HN 0.112 nan 8.270 nan 0.000 0.450 4 W N 1.148 122.491 121.300 0.072 0.000 2.606 4 W HA 0.547 5.205 4.660 -0.003 0.000 0.332 4 W C 0.364 176.921 176.519 0.063 0.000 1.052 4 W CA -0.646 56.743 57.345 0.073 0.000 1.223 4 W CB 2.164 31.667 29.460 0.071 0.000 1.383 4 W HN 0.609 nan 8.180 nan 0.000 0.524 5 G N 3.129 112.100 108.800 0.285 0.000 2.368 5 G HA2 0.566 4.525 3.960 -0.003 0.000 0.320 5 G HA3 0.566 4.525 3.960 -0.003 0.000 0.320 5 G C -1.440 173.616 174.900 0.259 0.000 1.158 5 G CA -0.751 44.479 45.100 0.217 0.000 0.912 5 G HN 0.282 nan 8.290 nan 0.000 0.456 6 L N 2.526 123.874 121.223 0.209 0.000 2.360 6 L HA 0.298 4.636 4.340 -0.003 0.000 0.276 6 L C 0.553 177.447 176.870 0.039 0.000 1.121 6 L CA 0.039 54.967 54.840 0.148 0.000 0.845 6 L CB 0.976 43.113 42.059 0.129 0.000 1.143 6 L HN 0.378 nan 8.230 nan 0.000 0.452 7 I N 3.497 124.052 120.570 -0.026 0.000 2.310 7 I HA 0.626 4.794 4.170 -0.003 0.000 0.287 7 I C 0.508 176.537 176.117 -0.148 0.000 1.073 7 I CA -0.235 61.018 61.300 -0.078 0.000 1.216 7 I CB 0.525 38.486 38.000 -0.064 0.000 1.415 7 I HN 0.731 nan 8.210 nan 0.000 0.480 8 G N 4.313 113.016 108.800 -0.161 0.000 2.462 8 G HA2 0.262 4.220 3.960 -0.003 0.000 0.424 8 G HA3 0.262 4.220 3.960 -0.003 0.000 0.424 8 G C -0.837 173.887 174.900 -0.293 0.000 1.573 8 G CA -0.529 44.451 45.100 -0.200 0.000 0.913 8 G HN 0.698 nan 8.290 nan 0.000 0.672 9 A N 1.740 124.320 122.820 -0.399 0.000 3.094 9 A HA 0.717 5.035 4.320 -0.003 0.000 0.288 9 A C 1.039 178.341 177.584 -0.469 0.000 1.519 9 A CA 0.629 52.142 52.037 -0.875 0.000 1.227 9 A CB -0.602 17.857 19.000 -0.902 0.000 1.175 9 A HN 2.130 nan 8.150 nan 0.000 0.568 10 S N -0.080 115.515 115.700 -0.176 0.000 2.745 10 S HA 0.475 4.944 4.470 -0.003 0.000 0.292 10 S C 1.048 175.774 174.600 0.209 0.000 1.133 10 S CA 0.206 58.439 58.200 0.055 0.000 0.998 10 S CB 0.835 64.060 63.200 0.042 0.000 1.087 10 S HN 0.352 nan 8.310 nan 0.000 0.551 11 T N 1.351 116.021 114.554 0.193 0.000 2.770 11 T HA -0.026 4.322 4.350 -0.003 0.000 0.263 11 T C 1.778 176.579 174.700 0.168 0.000 1.039 11 T CA 1.603 63.814 62.100 0.185 0.000 1.142 11 T CB -0.743 68.239 68.868 0.190 0.000 0.868 11 T HN 0.626 nan 8.240 nan 0.000 0.435 12 I N 2.462 123.145 120.570 0.189 0.000 2.264 12 I HA -0.073 4.095 4.170 -0.003 0.000 0.248 12 I C 2.808 179.006 176.117 0.136 0.000 1.111 12 I CA 1.226 62.635 61.300 0.181 0.000 1.382 12 I CB -1.136 36.979 38.000 0.193 0.000 1.060 12 I HN 0.145 nan 8.210 nan 0.000 0.418 13 A N 0.998 123.948 122.820 0.216 0.000 1.902 13 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 13 A C 2.554 180.201 177.584 0.105 0.000 1.181 13 A CA 2.028 54.203 52.037 0.230 0.000 0.623 13 A CB -0.680 18.510 19.000 0.317 0.000 0.818 13 A HN 0.471 nan 8.150 nan 0.000 0.443 14 R N -0.153 120.416 120.500 0.115 0.000 2.064 14 R HA -0.120 4.218 4.340 -0.003 0.000 0.228 14 R C 2.060 178.263 176.300 -0.163 0.000 1.144 14 R CA 1.723 57.794 56.100 -0.049 0.000 0.932 14 R CB -0.455 29.800 30.300 -0.075 0.000 0.833 14 R HN 0.588 nan 8.270 nan 0.000 0.429 15 E N -1.227 118.860 120.200 -0.189 0.000 2.118 15 E HA -0.224 4.124 4.350 -0.003 0.000 0.195 15 E C 1.310 177.446 176.600 -0.773 0.000 0.992 15 E CA 1.771 57.887 56.400 -0.472 0.000 0.804 15 E CB 0.032 29.488 29.700 -0.407 0.000 0.741 15 E HN 0.523 nan 8.360 nan 0.000 0.458 16 W N -2.143 118.999 121.300 -0.263 0.000 4.359 16 W HA 0.095 4.752 4.660 -0.004 0.000 0.200 16 W C 1.925 178.160 176.519 -0.473 0.000 1.068 16 W CA -0.264 56.798 57.345 -0.471 0.000 1.787 16 W CB 0.208 29.057 29.460 -1.019 0.000 0.717 16 W HN -0.218 nan 8.180 nan 0.000 0.930 17 V N 0.870 120.640 119.914 -0.240 0.000 2.331 17 V HA -0.192 3.926 4.120 -0.003 0.000 0.242 17 V C 1.787 177.688 176.094 -0.321 0.000 1.034 17 V CA 1.412 63.485 62.300 -0.378 0.000 1.027 17 V CB -0.894 30.553 31.823 -0.627 0.000 0.667 17 V HN 0.073 nan 8.190 nan 0.000 0.457 18 I N 1.339 121.789 120.570 -0.200 0.000 2.068 18 I HA -0.284 3.884 4.170 -0.003 0.000 0.238 18 I C 2.702 178.737 176.117 -0.137 0.000 1.046 18 I CA 2.196 63.408 61.300 -0.146 0.000 1.306 18 I CB -1.053 36.910 38.000 -0.061 0.000 1.023 18 I HN 0.420 nan 8.210 nan 0.000 0.399 19 G N 0.020 108.750 108.800 -0.117 0.000 2.503 19 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.221 19 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.221 19 G C 1.725 176.593 174.900 -0.052 0.000 1.131 19 G CA 1.115 46.165 45.100 -0.084 0.000 0.756 19 G HN 0.567 nan 8.290 nan 0.000 0.572 20 A N 0.430 123.214 122.820 -0.061 0.000 1.930 20 A HA 0.219 4.537 4.320 -0.003 0.000 0.215 20 A C 2.369 179.932 177.584 -0.035 0.000 1.176 20 A CA 0.961 52.990 52.037 -0.014 0.000 0.632 20 A CB -0.233 18.785 19.000 0.030 0.000 0.819 20 A HN 0.359 nan 8.150 nan 0.000 0.445 21 I N -0.395 120.081 120.570 -0.156 0.000 2.151 21 I HA -0.342 3.826 4.170 -0.003 0.000 0.243 21 I C 2.719 178.867 176.117 0.052 0.000 1.080 21 I CA 1.698 62.936 61.300 -0.103 0.000 1.339 21 I CB -0.315 37.439 38.000 -0.410 0.000 1.039 21 I HN 0.283 nan 8.210 nan 0.000 0.409 22 R N 0.449 120.948 120.500 -0.001 0.000 2.119 22 R HA 0.058 4.396 4.340 -0.003 0.000 0.222 22 R C 2.193 178.508 176.300 0.024 0.000 1.088 22 R CA 1.094 57.204 56.100 0.016 0.000 0.984 22 R CB -0.264 30.033 30.300 -0.005 0.000 0.884 22 R HN 0.331 nan 8.270 nan 0.000 0.447 23 A N 0.798 123.634 122.820 0.027 0.000 2.238 23 A HA -0.034 4.285 4.320 -0.003 0.000 0.208 23 A C 1.529 179.148 177.584 0.058 0.000 1.177 23 A CA 1.023 53.081 52.037 0.036 0.000 0.804 23 A CB -0.184 18.838 19.000 0.036 0.000 0.823 23 A HN 0.363 nan 8.150 nan 0.000 0.482 24 T N -4.558 110.050 114.554 0.091 0.000 3.085 24 T HA 0.437 4.785 4.350 -0.003 0.000 0.264 24 T C 1.023 175.754 174.700 0.052 0.000 1.019 24 T CA 0.633 62.814 62.100 0.136 0.000 0.910 24 T CB 0.123 69.167 68.868 0.294 0.000 1.059 24 T HN 1.537 nan 8.240 nan 0.000 0.542 25 G N 0.178 108.979 108.800 0.002 0.000 2.291 25 G HA2 0.199 4.157 3.960 -0.003 0.000 0.271 25 G HA3 0.199 4.157 3.960 -0.003 0.000 0.271 25 G C 0.171 174.972 174.900 -0.164 0.000 1.099 25 G CA -0.336 44.728 45.100 -0.060 0.000 0.919 25 G HN 1.086 nan 8.290 nan 0.000 0.496 26 G N -1.272 107.484 108.800 -0.073 0.000 2.733 26 G HA2 0.811 4.769 3.960 -0.003 0.000 0.288 26 G HA3 0.811 4.769 3.960 -0.003 0.000 0.288 26 G C -1.157 173.827 174.900 0.140 0.000 1.373 26 G CA -0.017 45.108 45.100 0.042 0.000 0.895 26 G HN 0.581 nan 8.290 nan 0.000 0.479 27 E N -0.688 119.643 120.200 0.218 0.000 2.317 27 E HA 0.557 4.905 4.350 -0.003 0.000 0.270 27 E C -0.959 175.788 176.600 0.245 0.000 0.885 27 E CA -0.611 55.889 56.400 0.167 0.000 0.760 27 E CB 2.215 31.977 29.700 0.104 0.000 1.227 27 E HN 0.316 nan 8.360 nan 0.000 0.434 28 V N 5.487 125.501 119.914 0.168 0.000 2.368 28 V HA 0.131 4.249 4.120 -0.003 0.000 0.266 28 V C 1.227 177.404 176.094 0.138 0.000 1.045 28 V CA 0.047 62.458 62.300 0.184 0.000 0.899 28 V CB 0.538 32.437 31.823 0.126 0.000 1.006 28 V HN 0.709 nan 8.190 nan 0.000 0.470 29 V N 1.792 121.793 119.914 0.144 0.000 2.685 29 V HA 0.278 4.396 4.120 -0.003 0.000 0.244 29 V C 0.802 176.946 176.094 0.083 0.000 1.054 29 V CA 1.072 63.430 62.300 0.097 0.000 1.076 29 V CB 0.572 32.444 31.823 0.082 0.000 0.725 29 V HN 0.692 nan 8.190 nan 0.000 0.467 30 S N -0.067 115.691 115.700 0.096 0.000 2.671 30 S HA 0.857 5.325 4.470 -0.003 0.000 0.277 30 S C -1.039 173.615 174.600 0.090 0.000 1.165 30 S CA -0.420 57.827 58.200 0.078 0.000 0.822 30 S CB 1.888 65.123 63.200 0.058 0.000 1.150 30 S HN 0.813 nan 8.310 nan 0.000 0.479 31 M N 1.181 120.822 119.600 0.068 0.000 2.490 31 M HA 0.702 5.181 4.480 -0.003 0.000 0.286 31 M C -1.300 175.008 176.300 0.013 0.000 1.185 31 M CA -0.847 54.485 55.300 0.053 0.000 0.912 31 M CB 1.772 34.417 32.600 0.075 0.000 1.744 31 M HN 0.528 nan 8.290 nan 0.000 0.494 32 M N 1.965 121.555 119.600 -0.017 0.000 2.125 32 M HA 0.784 5.262 4.480 -0.003 0.000 0.321 32 M C -1.250 175.001 176.300 -0.082 0.000 0.983 32 M CA -0.383 54.894 55.300 -0.039 0.000 0.934 32 M CB 1.600 34.184 32.600 -0.027 0.000 1.542 32 M HN 0.829 nan 8.290 nan 0.000 0.424 33 S N 1.911 117.557 115.700 -0.089 0.000 2.722 33 S HA 0.707 5.175 4.470 -0.003 0.000 0.292 33 S C 0.821 175.379 174.600 -0.070 0.000 1.135 33 S CA 0.052 58.187 58.200 -0.109 0.000 1.003 33 S CB 1.054 64.175 63.200 -0.131 0.000 1.067 33 S HN 0.924 nan 8.310 nan 0.000 0.546 34 T N -0.607 113.906 114.554 -0.068 0.000 3.081 34 T HA 0.218 4.566 4.350 -0.003 0.000 0.250 34 T C 0.643 175.321 174.700 -0.036 0.000 1.100 34 T CA 0.157 62.227 62.100 -0.050 0.000 1.038 34 T CB -0.096 68.740 68.868 -0.053 0.000 0.962 34 T HN 0.408 nan 8.240 nan 0.000 0.516 35 S N 0.496 116.174 115.700 -0.035 0.000 2.448 35 S HA 0.674 5.142 4.470 -0.003 0.000 0.320 35 S C 1.544 176.136 174.600 -0.013 0.000 1.071 35 S CA -0.249 57.940 58.200 -0.020 0.000 1.113 35 S CB 0.750 63.941 63.200 -0.015 0.000 0.972 35 S HN 0.423 nan 8.310 nan 0.000 0.465 36 A N 4.789 127.605 122.820 -0.007 0.000 1.896 36 A HA -0.191 4.127 4.320 -0.003 0.000 0.220 36 A C 2.003 179.592 177.584 0.009 0.000 1.206 36 A CA 2.181 54.218 52.037 0.000 0.000 0.647 36 A CB -0.892 18.108 19.000 0.001 0.000 0.828 36 A HN 0.906 nan 8.150 nan 0.000 0.455 37 E N -1.378 118.827 120.200 0.010 0.000 2.006 37 E HA -0.184 4.164 4.350 -0.003 0.000 0.192 37 E C 2.475 179.092 176.600 0.029 0.000 0.993 37 E CA 0.898 57.309 56.400 0.017 0.000 0.808 37 E CB -0.246 29.462 29.700 0.014 0.000 0.764 37 E HN 0.488 nan 8.360 nan 0.000 0.449 38 R N 0.300 120.816 120.500 0.028 0.000 2.091 38 R HA -0.139 4.199 4.340 -0.003 0.000 0.238 38 R C 2.383 178.722 176.300 0.066 0.000 1.136 38 R CA 1.431 57.560 56.100 0.049 0.000 0.959 38 R CB -0.711 29.605 30.300 0.027 0.000 0.856 38 R HN 0.239 nan 8.270 nan 0.000 0.437 39 G N 0.110 108.924 108.800 0.024 0.000 2.556 39 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.220 39 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.220 39 G C 1.476 176.425 174.900 0.081 0.000 1.156 39 G CA 1.279 46.395 45.100 0.026 0.000 0.766 39 G HN 0.514 nan 8.290 nan 0.000 0.583 40 A N 0.795 123.652 122.820 0.062 0.000 1.898 40 A HA 0.444 4.762 4.320 -0.003 0.000 0.214 40 A C 2.811 180.436 177.584 0.069 0.000 1.183 40 A CA 1.973 54.045 52.037 0.058 0.000 0.622 40 A CB -0.717 18.303 19.000 0.035 0.000 0.824 40 A HN 0.875 nan 8.150 nan 0.000 0.444 41 A N -1.685 121.178 122.820 0.072 0.000 1.972 41 A HA -0.100 4.218 4.320 -0.003 0.000 0.219 41 A C 2.089 179.718 177.584 0.075 0.000 1.169 41 A CA 1.601 53.673 52.037 0.058 0.000 0.635 41 A CB -0.715 18.315 19.000 0.050 0.000 0.810 41 A HN 0.646 nan 8.150 nan 0.000 0.446 42 Y N 0.269 120.567 120.300 -0.003 0.000 2.133 42 Y HA -0.033 4.515 4.550 -0.003 0.000 0.287 42 Y C 2.693 178.592 175.900 -0.002 0.000 1.134 42 Y CA 1.308 59.406 58.100 -0.003 0.000 1.133 42 Y CB -0.412 38.048 38.460 0.001 0.000 0.987 42 Y HN 0.300 nan 8.280 nan 0.000 0.502 43 A N -1.293 121.652 122.820 0.208 0.000 2.131 43 A HA -0.155 4.163 4.320 -0.003 0.000 0.220 43 A C 2.057 179.662 177.584 0.034 0.000 1.158 43 A CA 2.155 54.264 52.037 0.119 0.000 0.665 43 A CB -0.948 18.113 19.000 0.101 0.000 0.795 43 A HN 0.524 nan 8.150 nan 0.000 0.460 44 T N -1.008 113.553 114.554 0.013 0.000 2.925 44 T HA -0.013 4.335 4.350 -0.003 0.000 0.245 44 T C 1.711 176.377 174.700 -0.056 0.000 1.025 44 T CA 0.733 62.825 62.100 -0.015 0.000 1.149 44 T CB -0.202 68.663 68.868 -0.005 0.000 0.866 44 T HN 0.479 nan 8.240 nan 0.000 0.437 45 E N 1.681 121.828 120.200 -0.089 0.000 2.187 45 E HA -0.147 4.202 4.350 -0.003 0.000 0.199 45 E C 1.188 177.680 176.600 -0.181 0.000 1.004 45 E CA 0.900 57.213 56.400 -0.146 0.000 0.813 45 E CB -0.095 29.481 29.700 -0.207 0.000 0.736 45 E HN 0.411 nan 8.360 nan 0.000 0.468 46 N N -0.950 117.637 118.700 -0.189 0.000 2.187 46 N HA 0.052 4.790 4.740 -0.003 0.000 0.212 46 N C 0.443 175.904 175.510 -0.081 0.000 1.152 46 N CA 0.593 53.539 53.050 -0.174 0.000 0.872 46 N CB 1.582 39.914 38.487 -0.257 0.000 1.025 46 N HN 0.120 nan 8.380 nan 0.000 0.514 47 G N 1.965 110.732 108.800 -0.054 0.000 2.323 47 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.292 47 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.292 47 G C -0.059 174.842 174.900 0.002 0.000 1.040 47 G CA 0.150 45.235 45.100 -0.024 0.000 0.942 47 G HN 0.330 nan 8.290 nan 0.000 0.506 48 I N 0.151 120.733 120.570 0.020 0.000 2.353 48 I HA 0.441 4.609 4.170 -0.003 0.000 0.293 48 I C 1.793 177.937 176.117 0.044 0.000 0.992 48 I CA -0.082 61.247 61.300 0.048 0.000 1.268 48 I CB 1.459 39.510 38.000 0.086 0.000 1.387 48 I HN 0.099 nan 8.210 nan 0.000 0.478 49 G N 5.928 114.754 108.800 0.043 0.000 2.402 49 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.216 49 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.216 49 G C 0.648 175.569 174.900 0.035 0.000 1.162 49 G CA 0.478 45.598 45.100 0.034 0.000 0.777 49 G HN 0.502 nan 8.290 nan 0.000 0.539 50 K N -0.419 120.007 120.400 0.043 0.000 2.221 50 K HA 0.581 4.900 4.320 -0.003 0.000 0.243 50 K C -0.886 175.742 176.600 0.046 0.000 0.968 50 K CA -0.509 55.801 56.287 0.039 0.000 0.846 50 K CB 2.212 34.733 32.500 0.035 0.000 1.141 50 K HN 0.202 nan 8.250 nan 0.000 0.434 51 S N 0.440 116.163 115.700 0.038 0.000 2.536 51 S HA 0.640 5.108 4.470 -0.003 0.000 0.271 51 S C -1.545 173.068 174.600 0.021 0.000 1.134 51 S CA -0.708 57.514 58.200 0.036 0.000 0.897 51 S CB 1.790 65.018 63.200 0.047 0.000 1.094 51 S HN 0.372 nan 8.310 nan 0.000 0.473 52 V N 2.074 121.995 119.914 0.012 0.000 3.159 52 V HA 0.819 4.937 4.120 -0.003 0.000 0.308 52 V C 0.134 176.224 176.094 -0.007 0.000 1.190 52 V CA 0.050 62.352 62.300 0.004 0.000 1.037 52 V CB 2.437 34.264 31.823 0.006 0.000 1.060 52 V HN 1.363 nan 8.190 nan 0.000 0.437 53 T N -0.582 113.967 114.554 -0.010 0.000 3.339 53 T HA 0.422 4.770 4.350 -0.003 0.000 0.292 53 T C -0.036 174.652 174.700 -0.019 0.000 1.012 53 T CA 0.376 62.465 62.100 -0.017 0.000 0.937 53 T CB -0.166 68.693 68.868 -0.016 0.000 1.164 53 T HN 1.057 nan 8.240 nan 0.000 0.509 54 S N -0.160 115.530 115.700 -0.016 0.000 2.547 54 S HA 0.528 4.996 4.470 -0.003 0.000 0.281 54 S C 0.905 175.495 174.600 -0.016 0.000 1.118 54 S CA -0.561 57.629 58.200 -0.017 0.000 0.947 54 S CB 1.825 65.018 63.200 -0.013 0.000 1.053 54 S HN -0.029 nan 8.310 nan 0.000 0.482 55 V N 3.731 123.633 119.914 -0.020 0.000 2.295 55 V HA -0.087 4.031 4.120 -0.003 0.000 0.246 55 V C 2.482 178.569 176.094 -0.012 0.000 1.049 55 V CA 2.025 64.314 62.300 -0.018 0.000 1.024 55 V CB -0.668 31.142 31.823 -0.022 0.000 0.648 55 V HN 0.886 nan 8.190 nan 0.000 0.447 56 E N -0.099 120.094 120.200 -0.012 0.000 2.153 56 E HA -0.253 4.096 4.350 -0.003 0.000 0.194 56 E C 2.141 178.736 176.600 -0.008 0.000 0.988 56 E CA 1.129 57.523 56.400 -0.010 0.000 0.811 56 E CB -0.216 29.477 29.700 -0.011 0.000 0.746 56 E HN 0.685 nan 8.360 nan 0.000 0.466 57 E N 0.386 120.582 120.200 -0.006 0.000 2.150 57 E HA -0.129 4.220 4.350 -0.003 0.000 0.193 57 E C 2.124 178.725 176.600 0.001 0.000 0.985 57 E CA 0.465 56.863 56.400 -0.003 0.000 0.814 57 E CB 0.024 29.723 29.700 -0.002 0.000 0.752 57 E HN 0.116 nan 8.360 nan 0.000 0.466 58 L N -0.056 121.168 121.223 0.001 0.000 2.202 58 L HA -0.051 4.287 4.340 -0.003 0.000 0.205 58 L C 2.222 179.097 176.870 0.008 0.000 1.083 58 L CA 0.496 55.341 54.840 0.009 0.000 0.790 58 L CB 0.205 42.271 42.059 0.012 0.000 0.942 58 L HN 0.042 nan 8.230 nan 0.000 0.452 59 V N -3.121 116.794 119.914 0.000 0.000 2.649 59 V HA 0.147 4.265 4.120 -0.003 0.000 0.248 59 V C 2.090 178.176 176.094 -0.013 0.000 1.054 59 V CA 1.225 63.521 62.300 -0.006 0.000 1.073 59 V CB -1.547 30.271 31.823 -0.009 0.000 0.699 59 V HN 0.361 nan 8.190 nan 0.000 0.463 60 G N 0.402 109.195 108.800 -0.011 0.000 3.026 60 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.208 60 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.208 60 G C 0.310 175.204 174.900 -0.009 0.000 1.169 60 G CA 0.361 45.453 45.100 -0.013 0.000 0.788 60 G HN 0.516 nan 8.290 nan 0.000 0.533 61 D N 1.272 121.669 120.400 -0.005 0.000 2.346 61 D HA 0.104 4.742 4.640 -0.003 0.000 0.260 61 D C -0.891 175.405 176.300 -0.006 0.000 1.252 61 D CA -2.177 51.823 54.000 -0.001 0.000 0.895 61 D CB 1.864 42.669 40.800 0.008 0.000 1.097 61 D HN 0.100 nan 8.370 nan 0.000 0.489 62 P HA -0.064 nan 4.420 nan 0.000 0.230 62 P C 0.355 177.649 177.300 -0.009 0.000 1.158 62 P CA 0.534 63.627 63.100 -0.011 0.000 0.769 62 P CB 0.498 32.193 31.700 -0.008 0.000 0.807 63 D N -0.364 120.036 120.400 -0.000 0.000 2.264 63 D HA -0.047 4.591 4.640 -0.003 0.000 0.208 63 D C 0.488 176.789 176.300 0.002 0.000 0.966 63 D CA 0.729 54.733 54.000 0.006 0.000 0.864 63 D CB -0.219 40.591 40.800 0.017 0.000 0.933 63 D HN 0.042 nan 8.370 nan 0.000 0.499 64 V N 1.908 121.818 119.914 -0.006 0.000 2.368 64 V HA 0.044 4.162 4.120 -0.003 0.000 0.266 64 V C 0.526 176.582 176.094 -0.063 0.000 1.045 64 V CA -0.174 62.115 62.300 -0.018 0.000 0.899 64 V CB 1.507 33.331 31.823 0.002 0.000 1.006 64 V HN 0.005 nan 8.190 nan 0.000 0.470 65 D N 3.355 123.693 120.400 -0.103 0.000 2.149 65 D HA 0.168 4.806 4.640 -0.003 0.000 0.206 65 D C 0.793 176.972 176.300 -0.202 0.000 0.967 65 D CA 1.242 55.166 54.000 -0.127 0.000 0.848 65 D CB 0.453 41.199 40.800 -0.091 0.000 0.998 65 D HN 0.638 nan 8.370 nan 0.000 0.474 66 A N -0.030 122.539 122.820 -0.419 0.000 2.469 66 A HA 0.639 4.957 4.320 -0.003 0.000 0.299 66 A C -1.076 176.236 177.584 -0.454 0.000 1.098 66 A CA -0.529 51.152 52.037 -0.594 0.000 0.737 66 A CB 2.044 20.315 19.000 -1.215 0.000 1.312 66 A HN -0.087 nan 8.150 nan 0.000 0.414 67 V N 0.944 120.770 119.914 -0.147 0.000 2.588 67 V HA 0.420 4.539 4.120 -0.003 0.000 0.304 67 V C -1.505 174.864 176.094 0.459 0.000 1.042 67 V CA -0.420 62.000 62.300 0.199 0.000 0.877 67 V CB 1.634 33.511 31.823 0.091 0.000 0.996 67 V HN 0.813 nan 8.190 nan 0.000 0.425 68 Y N 4.770 125.274 120.300 0.340 0.000 2.345 68 Y HA 0.665 5.213 4.550 -0.003 0.000 0.331 68 Y C -0.527 175.397 175.900 0.039 0.000 0.959 68 Y CA -1.079 57.108 58.100 0.144 0.000 1.204 68 Y CB 1.633 40.073 38.460 -0.032 0.000 1.135 68 Y HN 0.390 nan 8.280 nan 0.000 0.477 69 V N 6.198 125.878 119.914 -0.389 0.000 2.348 69 V HA 0.258 4.376 4.120 -0.003 0.000 0.270 69 V C 0.267 175.972 176.094 -0.648 0.000 1.037 69 V CA 0.239 62.300 62.300 -0.398 0.000 0.872 69 V CB 0.821 32.518 31.823 -0.210 0.000 1.002 69 V HN 0.859 nan 8.190 nan 0.000 0.464 70 S N 1.679 117.039 115.700 -0.567 0.000 2.809 70 S HA 0.172 4.640 4.470 -0.003 0.000 0.248 70 S C 0.456 174.963 174.600 -0.155 0.000 1.071 70 S CA -0.088 57.867 58.200 -0.408 0.000 1.059 70 S CB 0.179 63.085 63.200 -0.490 0.000 0.923 70 S HN 0.782 nan 8.310 nan 0.000 0.516 71 T N 0.680 115.181 114.554 -0.089 0.000 2.816 71 T HA 0.503 4.852 4.350 -0.003 0.000 0.282 71 T C 0.811 175.379 174.700 -0.221 0.000 0.993 71 T CA 0.021 62.045 62.100 -0.127 0.000 0.994 71 T CB 0.466 69.260 68.868 -0.123 0.000 1.025 71 T HN 0.517 nan 8.240 nan 0.000 0.529 72 T N 0.179 114.455 114.554 -0.463 0.000 2.701 72 T HA 0.137 4.486 4.350 -0.003 0.000 0.303 72 T C 1.091 175.291 174.700 -0.835 0.000 1.030 72 T CA -0.657 60.948 62.100 -0.826 0.000 1.010 72 T CB 0.055 68.314 68.868 -1.015 0.000 1.007 72 T HN 0.564 nan 8.240 nan 0.000 0.532 73 N N 0.813 119.001 118.700 -0.853 0.000 2.457 73 N HA -0.068 4.671 4.740 -0.003 0.000 0.180 73 N C 1.732 176.869 175.510 -0.622 0.000 1.050 73 N CA 0.660 53.169 53.050 -0.903 0.000 0.906 73 N CB -0.245 37.978 38.487 -0.439 0.000 0.968 73 N HN 0.862 nan 8.380 nan 0.000 0.445 74 E N 0.314 120.257 120.200 -0.428 0.000 2.511 74 E HA -0.073 4.275 4.350 -0.003 0.000 0.196 74 E C 0.665 177.136 176.600 -0.216 0.000 1.066 74 E CA 0.359 56.607 56.400 -0.254 0.000 0.871 74 E CB 0.069 29.658 29.700 -0.185 0.000 0.863 74 E HN 0.119 nan 8.360 nan 0.000 0.520 75 L N 0.156 121.211 121.223 -0.280 0.000 2.731 75 L HA 0.205 4.543 4.340 -0.003 0.000 0.240 75 L C 1.694 178.546 176.870 -0.031 0.000 1.120 75 L CA 0.315 55.066 54.840 -0.148 0.000 0.913 75 L CB -0.811 41.159 42.059 -0.149 0.000 1.213 75 L HN 0.207 nan 8.230 nan 0.000 0.515 76 H N -0.461 118.545 119.070 -0.107 0.000 2.353 76 H HA -0.138 4.416 4.556 -0.003 0.000 0.300 76 H C 2.251 177.544 175.328 -0.057 0.000 1.090 76 H CA 1.370 57.365 56.048 -0.088 0.000 1.327 76 H CB 0.570 30.281 29.762 -0.084 0.000 1.383 76 H HN 0.184 nan 8.280 nan 0.000 0.508 77 R N 1.425 121.973 120.500 0.079 0.000 2.075 77 R HA -0.154 4.184 4.340 -0.003 0.000 0.230 77 R C 2.353 178.663 176.300 0.016 0.000 1.140 77 R CA 2.049 58.171 56.100 0.036 0.000 0.928 77 R CB -0.154 30.153 30.300 0.012 0.000 0.834 77 R HN 0.570 nan 8.270 nan 0.000 0.429 78 E N 0.479 120.678 120.200 -0.001 0.000 2.077 78 E HA -0.262 4.086 4.350 -0.003 0.000 0.193 78 E C 1.985 178.581 176.600 -0.006 0.000 0.989 78 E CA 1.318 57.713 56.400 -0.009 0.000 0.800 78 E CB -0.431 29.257 29.700 -0.020 0.000 0.746 78 E HN 0.558 nan 8.360 nan 0.000 0.452 79 Q N 0.740 120.537 119.800 -0.005 0.000 2.050 79 Q HA -0.139 4.199 4.340 -0.003 0.000 0.202 79 Q C 2.574 178.575 176.000 0.001 0.000 0.980 79 Q CA 2.437 58.236 55.803 -0.007 0.000 0.840 79 Q CB -0.424 28.306 28.738 -0.013 0.000 0.898 79 Q HN 0.578 nan 8.270 nan 0.000 0.424 80 T N -0.359 114.201 114.554 0.010 0.000 2.821 80 T HA -0.102 4.246 4.350 -0.003 0.000 0.267 80 T C 1.812 176.524 174.700 0.019 0.000 1.046 80 T CA 0.603 62.714 62.100 0.018 0.000 1.139 80 T CB -0.208 68.673 68.868 0.022 0.000 0.871 80 T HN 0.002 nan 8.240 nan 0.000 0.454 81 L N 1.610 122.841 121.223 0.014 0.000 2.131 81 L HA 0.243 4.581 4.340 -0.003 0.000 0.210 81 L C 2.910 179.781 176.870 0.002 0.000 1.092 81 L CA 1.307 56.152 54.840 0.009 0.000 0.759 81 L CB -1.348 40.714 42.059 0.005 0.000 0.903 81 L HN 0.432 nan 8.230 nan 0.000 0.435 82 A N -1.088 121.731 122.820 -0.002 0.000 1.872 82 A HA -0.056 4.263 4.320 -0.003 0.000 0.214 82 A C 2.449 180.028 177.584 -0.007 0.000 1.187 82 A CA 1.456 53.489 52.037 -0.006 0.000 0.614 82 A CB -0.879 18.116 19.000 -0.009 0.000 0.826 82 A HN 0.395 nan 8.150 nan 0.000 0.442 83 A N -0.221 122.597 122.820 -0.003 0.000 1.972 83 A HA -0.079 4.240 4.320 -0.003 0.000 0.219 83 A C 2.094 179.670 177.584 -0.014 0.000 1.169 83 A CA 1.544 53.578 52.037 -0.005 0.000 0.635 83 A CB -0.570 18.436 19.000 0.009 0.000 0.810 83 A HN 0.501 nan 8.150 nan 0.000 0.446 84 I N -1.219 119.349 120.570 -0.003 0.000 2.286 84 I HA -0.188 3.980 4.170 -0.003 0.000 0.245 84 I C 2.631 178.736 176.117 -0.019 0.000 1.104 84 I CA 1.359 62.655 61.300 -0.008 0.000 1.397 84 I CB -0.240 37.766 38.000 0.010 0.000 1.072 84 I HN 0.339 nan 8.210 nan 0.000 0.417 85 R N 1.349 121.841 120.500 -0.013 0.000 2.193 85 R HA -0.127 4.212 4.340 -0.003 0.000 0.229 85 R C 1.724 178.010 176.300 -0.022 0.000 1.110 85 R CA 1.389 57.480 56.100 -0.016 0.000 0.988 85 R CB -0.081 30.212 30.300 -0.012 0.000 0.871 85 R HN 0.354 nan 8.270 nan 0.000 0.458 86 A N -0.214 122.589 122.820 -0.027 0.000 2.337 86 A HA 0.269 4.587 4.320 -0.003 0.000 0.227 86 A C 0.985 178.536 177.584 -0.054 0.000 1.259 86 A CA 0.420 52.436 52.037 -0.034 0.000 0.870 86 A CB -0.006 18.976 19.000 -0.030 0.000 0.927 86 A HN 0.470 nan 8.150 nan 0.000 0.497 87 G N 0.240 109.002 108.800 -0.063 0.000 2.246 87 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.273 87 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.273 87 G C -0.179 174.620 174.900 -0.169 0.000 1.055 87 G CA 0.464 45.505 45.100 -0.098 0.000 0.851 87 G HN 0.392 nan 8.290 nan 0.000 0.500 88 K N 0.615 120.925 120.400 -0.150 0.000 2.164 88 K HA 0.456 4.774 4.320 -0.003 0.000 0.258 88 K C 0.416 176.912 176.600 -0.173 0.000 0.951 88 K CA -1.005 55.161 56.287 -0.201 0.000 0.844 88 K CB 0.839 33.273 32.500 -0.111 0.000 1.099 88 K HN 0.382 nan 8.250 nan 0.000 0.435 89 H N 0.612 119.687 119.070 0.007 0.000 2.815 89 H HA 0.131 4.685 4.556 -0.003 0.000 0.350 89 H C -0.078 175.325 175.328 0.124 0.000 1.080 89 H CA -0.019 56.097 56.048 0.113 0.000 1.433 89 H CB 0.473 30.355 29.762 0.200 0.000 1.432 89 H HN 0.067 nan 8.280 nan 0.000 0.592 90 V N 4.742 124.884 119.914 0.380 0.000 2.540 90 V HA 0.114 4.232 4.120 -0.003 0.000 0.302 90 V C -0.111 176.191 176.094 0.347 0.000 1.035 90 V CA -0.833 61.629 62.300 0.269 0.000 0.873 90 V CB 2.160 34.087 31.823 0.173 0.000 0.992 90 V HN 0.419 nan 8.190 nan 0.000 0.428 91 L N 5.704 127.038 121.223 0.184 0.000 2.276 91 L HA 0.635 4.973 4.340 -0.003 0.000 0.286 91 L C -0.375 176.611 176.870 0.193 0.000 1.024 91 L CA 0.192 55.125 54.840 0.156 0.000 0.826 91 L CB 0.906 42.917 42.059 -0.080 0.000 1.211 91 L HN 0.856 nan 8.230 nan 0.000 0.422 92 C N 5.165 124.526 119.300 0.102 0.000 2.329 92 C HA 0.540 4.998 4.460 -0.003 0.000 0.329 92 C C 0.475 175.373 174.990 -0.154 0.000 1.275 92 C CA -0.704 58.268 59.018 -0.076 0.000 1.726 92 C CB 0.616 28.299 27.740 -0.095 0.000 2.291 92 C HN 0.839 nan 8.230 nan 0.000 0.514 93 E N 2.685 122.679 120.200 -0.343 0.000 2.442 93 E HA 0.134 4.482 4.350 -0.003 0.000 0.260 93 E C -0.127 176.294 176.600 -0.298 0.000 1.148 93 E CA 0.374 56.611 56.400 -0.271 0.000 0.976 93 E CB 0.656 30.195 29.700 -0.269 0.000 0.967 93 E HN 0.768 nan 8.360 nan 0.000 0.454 94 K N 1.085 121.395 120.400 -0.150 0.000 2.098 94 K HA 0.447 4.765 4.320 -0.003 0.000 0.261 94 K C -2.523 174.107 176.600 0.051 0.000 0.987 94 K CA -1.810 54.397 56.287 -0.134 0.000 0.916 94 K CB -0.166 32.113 32.500 -0.368 0.000 1.039 94 K HN 0.061 nan 8.250 nan 0.000 0.455 95 P HA -0.012 nan 4.420 nan 0.000 0.271 95 P C 0.676 178.058 177.300 0.137 0.000 1.216 95 P CA -0.299 62.846 63.100 0.076 0.000 0.776 95 P CB 0.693 32.441 31.700 0.079 0.000 0.881 96 L N 0.886 122.148 121.223 0.065 0.000 2.064 96 L HA -0.237 4.101 4.340 -0.003 0.000 0.216 96 L C 1.203 178.153 176.870 0.133 0.000 1.077 96 L CA 2.543 57.417 54.840 0.057 0.000 0.766 96 L CB -0.437 41.655 42.059 0.054 0.000 0.890 96 L HN 0.594 nan 8.230 nan 0.000 0.435 97 A N -3.092 119.796 122.820 0.112 0.000 2.806 97 A HA 0.440 4.758 4.320 -0.003 0.000 0.310 97 A C 0.251 177.851 177.584 0.027 0.000 1.169 97 A CA -0.490 51.590 52.037 0.071 0.000 0.621 97 A CB 0.623 19.648 19.000 0.042 0.000 1.412 97 A HN -0.020 nan 8.150 nan 0.000 0.576 98 M N 0.323 119.921 119.600 -0.005 0.000 2.514 98 M HA 0.159 4.637 4.480 -0.003 0.000 0.258 98 M C 0.782 177.078 176.300 -0.005 0.000 1.159 98 M CA 1.486 56.778 55.300 -0.013 0.000 1.116 98 M CB 0.109 32.689 32.600 -0.033 0.000 1.333 98 M HN 0.947 nan 8.290 nan 0.000 0.487 99 T N -2.338 112.212 114.554 -0.006 0.000 2.901 99 T HA 0.488 4.836 4.350 -0.003 0.000 0.293 99 T C 0.480 175.173 174.700 -0.012 0.000 1.084 99 T CA -0.815 61.279 62.100 -0.010 0.000 1.008 99 T CB 2.128 70.988 68.868 -0.014 0.000 1.170 99 T HN -0.132 nan 8.240 nan 0.000 0.509 100 L N 0.961 122.170 121.223 -0.023 0.000 2.156 100 L HA 0.195 4.533 4.340 -0.003 0.000 0.208 100 L C 2.657 179.507 176.870 -0.034 0.000 1.095 100 L CA 1.761 56.580 54.840 -0.037 0.000 0.770 100 L CB -1.331 40.693 42.059 -0.058 0.000 0.914 100 L HN 1.005 nan 8.230 nan 0.000 0.439 101 E N -0.470 119.713 120.200 -0.028 0.000 2.153 101 E HA -0.217 4.131 4.350 -0.003 0.000 0.194 101 E C 1.418 178.008 176.600 -0.017 0.000 0.988 101 E CA 1.393 57.778 56.400 -0.025 0.000 0.811 101 E CB 0.177 29.864 29.700 -0.022 0.000 0.746 101 E HN 0.413 nan 8.360 nan 0.000 0.466 102 D N 0.436 120.828 120.400 -0.012 0.000 2.103 102 D HA -0.073 4.566 4.640 -0.003 0.000 0.199 102 D C 1.922 178.223 176.300 0.002 0.000 0.978 102 D CA 1.415 55.413 54.000 -0.004 0.000 0.829 102 D CB -0.537 40.262 40.800 -0.002 0.000 0.981 102 D HN 0.315 nan 8.370 nan 0.000 0.464 103 A N 1.109 123.930 122.820 0.003 0.000 1.908 103 A HA -0.219 4.099 4.320 -0.003 0.000 0.218 103 A C 2.190 179.774 177.584 0.001 0.000 1.181 103 A CA 1.429 53.472 52.037 0.010 0.000 0.627 103 A CB -0.477 18.529 19.000 0.010 0.000 0.818 103 A HN 0.092 nan 8.150 nan 0.000 0.445 104 R N -0.974 119.516 120.500 -0.016 0.000 2.075 104 R HA -0.096 4.242 4.340 -0.003 0.000 0.232 104 R C 2.252 178.547 176.300 -0.008 0.000 1.126 104 R CA 1.272 57.359 56.100 -0.022 0.000 0.963 104 R CB -0.277 30.000 30.300 -0.038 0.000 0.858 104 R HN 0.685 nan 8.270 nan 0.000 0.435 105 E N 0.439 120.636 120.200 -0.006 0.000 2.160 105 E HA -0.217 4.131 4.350 -0.003 0.000 0.195 105 E C 1.885 178.489 176.600 0.008 0.000 0.991 105 E CA 1.401 57.801 56.400 -0.001 0.000 0.810 105 E CB 0.061 29.759 29.700 -0.003 0.000 0.742 105 E HN 0.337 nan 8.360 nan 0.000 0.466 106 M N -0.513 119.095 119.600 0.014 0.000 2.254 106 M HA -0.104 4.374 4.480 -0.003 0.000 0.265 106 M C 2.273 178.592 176.300 0.032 0.000 1.066 106 M CA 0.709 56.024 55.300 0.025 0.000 1.123 106 M CB 0.072 32.691 32.600 0.031 0.000 1.388 106 M HN -0.036 nan 8.290 nan 0.000 0.425 107 V N 0.228 120.159 119.914 0.028 0.000 2.379 107 V HA -0.164 3.954 4.120 -0.003 0.000 0.245 107 V C 2.461 178.572 176.094 0.028 0.000 1.044 107 V CA 1.707 64.027 62.300 0.035 0.000 1.036 107 V CB -0.507 31.334 31.823 0.030 0.000 0.664 107 V HN 0.493 nan 8.190 nan 0.000 0.453 108 V N -0.023 119.901 119.914 0.017 0.000 2.283 108 V HA -0.064 4.054 4.120 -0.003 0.000 0.243 108 V C 2.518 178.621 176.094 0.015 0.000 1.039 108 V CA 1.906 64.214 62.300 0.013 0.000 1.016 108 V CB -1.059 30.767 31.823 0.005 0.000 0.650 108 V HN 0.366 nan 8.190 nan 0.000 0.449 109 A N 0.864 123.692 122.820 0.013 0.000 1.940 109 A HA -0.190 4.129 4.320 -0.003 0.000 0.221 109 A C 2.489 180.084 177.584 0.018 0.000 1.190 109 A CA 3.310 55.354 52.037 0.012 0.000 0.647 109 A CB -1.311 17.695 19.000 0.012 0.000 0.821 109 A HN 1.219 nan 8.150 nan 0.000 0.457 110 A N -1.221 121.616 122.820 0.029 0.000 2.016 110 A HA -0.009 4.309 4.320 -0.003 0.000 0.217 110 A C 2.220 179.828 177.584 0.041 0.000 1.162 110 A CA 1.357 53.418 52.037 0.041 0.000 0.662 110 A CB -0.380 18.658 19.000 0.063 0.000 0.812 110 A HN 0.573 nan 8.150 nan 0.000 0.450 111 R N -0.106 120.414 120.500 0.033 0.000 2.062 111 R HA -0.073 4.265 4.340 -0.003 0.000 0.226 111 R C 1.862 178.174 176.300 0.020 0.000 1.125 111 R CA 1.484 57.601 56.100 0.028 0.000 0.966 111 R CB -0.302 30.012 30.300 0.024 0.000 0.861 111 R HN 0.585 nan 8.270 nan 0.000 0.433 112 E N -0.250 119.959 120.200 0.015 0.000 2.171 112 E HA -0.193 4.155 4.350 -0.003 0.000 0.197 112 E C 1.619 178.223 176.600 0.007 0.000 0.997 112 E CA 1.384 57.790 56.400 0.009 0.000 0.810 112 E CB 0.020 29.724 29.700 0.006 0.000 0.738 112 E HN 0.493 nan 8.360 nan 0.000 0.467 113 A N -0.625 122.200 122.820 0.008 0.000 1.984 113 A HA 0.249 4.567 4.320 -0.003 0.000 0.214 113 A C 1.773 179.359 177.584 0.002 0.000 1.173 113 A CA 0.983 53.020 52.037 -0.000 0.000 0.673 113 A CB 0.094 19.091 19.000 -0.005 0.000 0.830 113 A HN 0.345 nan 8.150 nan 0.000 0.453 114 G N -1.146 107.664 108.800 0.018 0.000 2.131 114 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.201 114 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.201 114 G C 0.151 175.088 174.900 0.061 0.000 1.000 114 G CA 0.165 45.283 45.100 0.031 0.000 0.680 114 G HN 1.429 nan 8.290 nan 0.000 0.514 115 V N -1.395 118.562 119.914 0.071 0.000 2.975 115 V HA 0.886 5.005 4.120 -0.003 0.000 0.318 115 V C 1.188 177.428 176.094 0.244 0.000 1.077 115 V CA -0.814 61.593 62.300 0.178 0.000 1.000 115 V CB 1.628 33.455 31.823 0.007 0.000 1.066 115 V HN 1.461 nan 8.190 nan 0.000 0.452 116 V N 1.524 121.674 119.914 0.395 0.000 2.530 116 V HA 0.648 4.766 4.120 -0.003 0.000 0.282 116 V C -0.397 175.802 176.094 0.175 0.000 1.048 116 V CA -0.218 62.120 62.300 0.062 0.000 0.997 116 V CB 1.000 32.607 31.823 -0.361 0.000 0.987 116 V HN 0.892 nan 8.190 nan 0.000 0.477 117 L N 6.341 127.642 121.223 0.130 0.000 2.313 117 L HA 0.973 5.311 4.340 -0.003 0.000 0.283 117 L C 0.338 177.342 176.870 0.223 0.000 1.013 117 L CA 0.345 55.311 54.840 0.210 0.000 0.816 117 L CB 1.058 43.201 42.059 0.141 0.000 1.236 117 L HN 1.020 nan 8.230 nan 0.000 0.419 118 G N 2.396 111.432 108.800 0.394 0.000 2.473 118 G HA2 0.658 4.616 3.960 -0.003 0.000 0.321 118 G HA3 0.658 4.616 3.960 -0.003 0.000 0.321 118 G C -1.151 173.892 174.900 0.239 0.000 1.200 118 G CA -0.458 44.861 45.100 0.366 0.000 0.963 118 G HN 0.551 nan 8.290 nan 0.000 0.483 119 T N 0.177 114.837 114.554 0.177 0.000 2.855 119 T HA 0.248 4.596 4.350 -0.003 0.000 0.281 119 T C 0.252 174.998 174.700 0.077 0.000 1.007 119 T CA -0.555 61.595 62.100 0.083 0.000 1.009 119 T CB 1.579 70.481 68.868 0.056 0.000 0.983 119 T HN 0.438 nan 8.240 nan 0.000 0.455 120 N N 1.968 120.685 118.700 0.028 0.000 3.303 120 N HA 0.018 4.756 4.740 -0.003 0.000 0.304 120 N C -0.565 175.017 175.510 0.121 0.000 1.302 120 N CA -0.206 52.899 53.050 0.092 0.000 1.213 120 N CB -0.316 38.266 38.487 0.158 0.000 1.481 120 N HN 0.485 nan 8.380 nan 0.000 0.546 121 H N 1.576 120.766 119.070 0.200 0.000 2.864 121 H HA 0.052 4.606 4.556 -0.003 0.000 0.281 121 H C 1.035 176.386 175.328 0.040 0.000 1.093 121 H CA 0.072 56.259 56.048 0.231 0.000 1.453 121 H CB 0.703 30.550 29.762 0.142 0.000 1.462 121 H HN 0.559 nan 8.280 nan 0.000 0.480 122 H N 2.517 121.492 119.070 -0.157 0.000 2.451 122 H HA 0.009 4.563 4.556 -0.003 0.000 0.294 122 H C 1.894 176.976 175.328 -0.410 0.000 1.028 122 H CA 0.006 55.815 56.048 -0.398 0.000 1.349 122 H CB -0.090 29.251 29.762 -0.701 0.000 1.444 122 H HN 0.422 nan 8.280 nan 0.000 0.538 123 L N 1.411 122.076 121.223 -0.929 0.000 2.079 123 L HA -0.177 4.162 4.340 -0.003 0.000 0.210 123 L C 2.699 179.256 176.870 -0.520 0.000 1.081 123 L CA 1.925 56.325 54.840 -0.735 0.000 0.752 123 L CB -0.423 41.157 42.059 -0.799 0.000 0.896 123 L HN 0.307 nan 8.230 nan 0.000 0.433 124 R N -0.318 119.811 120.500 -0.618 0.000 2.397 124 R HA -0.097 4.241 4.340 -0.003 0.000 0.213 124 R C 1.267 177.088 176.300 -0.799 0.000 1.102 124 R CA 1.015 56.540 56.100 -0.959 0.000 1.040 124 R CB -0.595 28.959 30.300 -1.244 0.000 0.844 124 R HN 0.406 nan 8.270 nan 0.000 0.478 125 N N 0.745 119.178 118.700 -0.445 0.000 2.322 125 N HA 0.099 4.837 4.740 -0.003 0.000 0.181 125 N C -0.010 175.393 175.510 -0.178 0.000 1.088 125 N CA 0.544 53.424 53.050 -0.284 0.000 0.885 125 N CB 0.601 38.936 38.487 -0.253 0.000 1.013 125 N HN 0.306 nan 8.380 nan 0.000 0.472 126 A N 0.907 123.632 122.820 -0.159 0.000 2.520 126 A HA 0.415 4.734 4.320 -0.003 0.000 0.245 126 A C 1.493 179.038 177.584 -0.066 0.000 1.072 126 A CA 0.301 52.276 52.037 -0.102 0.000 0.761 126 A CB 0.325 19.281 19.000 -0.073 0.000 1.004 126 A HN 0.270 nan 8.150 nan 0.000 0.499 127 A N 3.309 126.086 122.820 -0.072 0.000 1.917 127 A HA 0.047 4.365 4.320 -0.003 0.000 0.219 127 A C 2.480 180.007 177.584 -0.096 0.000 1.182 127 A CA 2.557 54.561 52.037 -0.054 0.000 0.633 127 A CB -1.157 17.814 19.000 -0.048 0.000 0.819 127 A HN 1.929 nan 8.150 nan 0.000 0.448 128 A N -0.759 121.952 122.820 -0.182 0.000 1.909 128 A HA -0.333 3.985 4.320 -0.003 0.000 0.221 128 A C 2.082 179.460 177.584 -0.343 0.000 1.223 128 A CA 2.193 54.038 52.037 -0.319 0.000 0.658 128 A CB -1.051 17.639 19.000 -0.515 0.000 0.831 128 A HN 0.729 nan 8.150 nan 0.000 0.462 129 H N -1.272 117.734 119.070 -0.107 0.000 2.465 129 H HA 0.072 4.626 4.556 -0.003 0.000 0.289 129 H C 2.362 177.738 175.328 0.080 0.000 1.022 129 H CA 1.225 57.221 56.048 -0.086 0.000 1.340 129 H CB -0.129 29.552 29.762 -0.135 0.000 1.437 129 H HN 0.568 nan 8.280 nan 0.000 0.539 130 R N 0.867 121.514 120.500 0.244 0.000 2.092 130 R HA -0.007 4.331 4.340 -0.003 0.000 0.231 130 R C 2.536 178.840 176.300 0.006 0.000 1.119 130 R CA 0.934 57.136 56.100 0.171 0.000 0.970 130 R CB -0.221 30.172 30.300 0.155 0.000 0.864 130 R HN 0.154 nan 8.270 nan 0.000 0.440 131 A N 1.516 124.326 122.820 -0.016 0.000 1.884 131 A HA -0.229 4.089 4.320 -0.003 0.000 0.219 131 A C 2.206 179.752 177.584 -0.063 0.000 1.197 131 A CA 1.814 53.822 52.037 -0.048 0.000 0.637 131 A CB -0.490 18.471 19.000 -0.065 0.000 0.827 131 A HN 0.217 nan 8.150 nan 0.000 0.450 132 M N -1.993 117.565 119.600 -0.071 0.000 2.236 132 M HA -0.041 4.437 4.480 -0.003 0.000 0.266 132 M C 2.385 178.620 176.300 -0.107 0.000 1.070 132 M CA 1.195 56.453 55.300 -0.070 0.000 1.137 132 M CB -0.259 32.314 32.600 -0.046 0.000 1.378 132 M HN 0.434 nan 8.290 nan 0.000 0.426 133 R N 0.656 121.050 120.500 -0.176 0.000 2.120 133 R HA -0.164 4.175 4.340 -0.003 0.000 0.234 133 R C 1.136 177.316 176.300 -0.200 0.000 1.123 133 R CA 1.574 57.498 56.100 -0.293 0.000 0.975 133 R CB -0.080 29.852 30.300 -0.613 0.000 0.866 133 R HN 0.334 nan 8.270 nan 0.000 0.446 134 D N 0.084 120.400 120.400 -0.141 0.000 2.106 134 D HA -0.023 4.615 4.640 -0.003 0.000 0.203 134 D C 1.809 178.061 176.300 -0.080 0.000 0.977 134 D CA 1.336 55.276 54.000 -0.101 0.000 0.844 134 D CB -0.519 40.239 40.800 -0.070 0.000 1.002 134 D HN 0.224 nan 8.370 nan 0.000 0.461 135 A N 2.113 124.892 122.820 -0.068 0.000 1.882 135 A HA -0.272 4.047 4.320 -0.003 0.000 0.220 135 A C 2.160 179.706 177.584 -0.062 0.000 1.253 135 A CA 1.951 53.954 52.037 -0.056 0.000 0.664 135 A CB -1.002 17.968 19.000 -0.050 0.000 0.838 135 A HN 0.184 nan 8.150 nan 0.000 0.460 136 I N -0.168 120.357 120.570 -0.076 0.000 2.087 136 I HA -0.335 3.833 4.170 -0.003 0.000 0.240 136 I C 2.980 179.050 176.117 -0.078 0.000 1.054 136 I CA 1.924 63.177 61.300 -0.079 0.000 1.311 136 I CB -1.956 35.982 38.000 -0.102 0.000 1.024 136 I HN 0.413 nan 8.210 nan 0.000 0.402 137 A N 0.436 123.201 122.820 -0.092 0.000 1.933 137 A HA -0.193 4.125 4.320 -0.003 0.000 0.218 137 A C 2.011 179.559 177.584 -0.059 0.000 1.175 137 A CA 1.460 53.447 52.037 -0.083 0.000 0.628 137 A CB -0.787 18.155 19.000 -0.097 0.000 0.814 137 A HN 0.609 nan 8.150 nan 0.000 0.444 138 E N -0.740 119.428 120.200 -0.054 0.000 2.512 138 E HA 0.254 4.602 4.350 -0.003 0.000 0.195 138 E C 0.962 177.541 176.600 -0.035 0.000 1.083 138 E CA 0.154 56.529 56.400 -0.040 0.000 0.873 138 E CB -0.399 29.279 29.700 -0.037 0.000 0.897 138 E HN 0.712 nan 8.360 nan 0.000 0.514 139 G N 2.464 111.241 108.800 -0.039 0.000 2.249 139 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.273 139 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.273 139 G C 0.604 175.488 174.900 -0.027 0.000 1.036 139 G CA 0.250 45.331 45.100 -0.032 0.000 0.824 139 G HN 0.319 nan 8.290 nan 0.000 0.504 140 R N -0.614 119.868 120.500 -0.030 0.000 2.356 140 R HA 0.408 4.746 4.340 -0.003 0.000 0.234 140 R C 1.759 178.046 176.300 -0.022 0.000 0.929 140 R CA 0.630 56.716 56.100 -0.024 0.000 1.084 140 R CB 0.241 30.526 30.300 -0.026 0.000 1.105 140 R HN 0.614 nan 8.270 nan 0.000 0.515 141 I N -1.328 119.228 120.570 -0.024 0.000 4.730 141 I HA 0.179 4.347 4.170 -0.003 0.000 0.332 141 I C 0.392 176.501 176.117 -0.013 0.000 1.299 141 I CA 0.510 61.798 61.300 -0.020 0.000 1.294 141 I CB 0.801 38.782 38.000 -0.032 0.000 1.317 141 I HN 0.253 nan 8.210 nan 0.000 0.457 142 G N 2.292 111.082 108.800 -0.017 0.000 2.587 142 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.212 142 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.212 142 G C -0.267 174.621 174.900 -0.018 0.000 1.327 142 G CA -0.210 44.882 45.100 -0.013 0.000 0.898 142 G HN 0.447 nan 8.290 nan 0.000 0.551 143 R N 1.386 121.878 120.500 -0.014 0.000 2.399 143 R HA 0.342 4.680 4.340 -0.003 0.000 0.324 143 R C -2.099 174.193 176.300 -0.014 0.000 1.030 143 R CA -0.904 55.186 56.100 -0.016 0.000 0.984 143 R CB -0.058 30.237 30.300 -0.010 0.000 0.961 143 R HN 0.256 nan 8.270 nan 0.000 0.433 144 P HA -0.045 nan 4.420 nan 0.000 0.265 144 P C -0.105 177.185 177.300 -0.017 0.000 1.193 144 P CA 0.446 63.527 63.100 -0.030 0.000 0.765 144 P CB 0.651 32.311 31.700 -0.068 0.000 0.823 145 I N 1.228 121.801 120.570 0.005 0.000 3.812 145 I HA 0.290 4.458 4.170 -0.003 0.000 0.292 145 I C 0.693 176.821 176.117 0.018 0.000 1.206 145 I CA 0.399 61.707 61.300 0.014 0.000 1.370 145 I CB 0.310 38.323 38.000 0.023 0.000 1.328 145 I HN 0.283 nan 8.210 nan 0.000 0.453 146 A N 0.830 123.673 122.820 0.038 0.000 2.520 146 A HA 0.881 5.199 4.320 -0.003 0.000 0.298 146 A C -1.257 176.355 177.584 0.047 0.000 1.051 146 A CA -0.351 51.712 52.037 0.043 0.000 0.690 146 A CB 1.249 20.275 19.000 0.045 0.000 1.281 146 A HN 0.101 nan 8.150 nan 0.000 0.402 147 A N 1.370 124.166 122.820 -0.040 0.000 2.380 147 A HA 0.953 5.271 4.320 -0.003 0.000 0.315 147 A C -0.354 177.109 177.584 -0.202 0.000 1.101 147 A CA -0.754 51.179 52.037 -0.173 0.000 0.771 147 A CB 1.260 20.067 19.000 -0.322 0.000 1.287 147 A HN 0.843 nan 8.150 nan 0.000 0.436 148 R N 0.187 120.457 120.500 -0.382 0.000 2.533 148 R HA 0.576 4.914 4.340 -0.003 0.000 0.288 148 R C -1.772 173.984 176.300 -0.905 0.000 1.039 148 R CA -0.539 55.255 56.100 -0.510 0.000 0.909 148 R CB 2.387 32.472 30.300 -0.357 0.000 1.195 148 R HN 0.431 nan 8.270 nan 0.000 0.438 149 V N 3.466 122.909 119.914 -0.786 0.000 2.540 149 V HA 0.552 4.670 4.120 -0.003 0.000 0.302 149 V C -1.086 174.749 176.094 -0.432 0.000 1.035 149 V CA -0.756 61.215 62.300 -0.547 0.000 0.873 149 V CB 1.548 33.281 31.823 -0.149 0.000 0.992 149 V HN 0.572 nan 8.190 nan 0.000 0.428 150 F N 2.938 122.988 119.950 0.166 0.000 2.552 150 F HA 0.434 4.960 4.527 -0.001 0.000 0.369 150 F C 0.372 176.261 175.800 0.149 0.000 1.112 150 F CA -0.456 57.640 58.000 0.159 0.000 1.129 150 F CB 0.651 39.727 39.000 0.127 0.000 1.360 150 F HN 0.605 nan 8.300 nan 0.000 0.473 151 H N 1.400 120.585 119.070 0.191 0.000 2.481 151 H HA 0.643 5.197 4.556 -0.004 0.000 0.273 151 H C -0.184 175.159 175.328 0.025 0.000 1.145 151 H CA -0.367 55.759 56.048 0.130 0.000 0.964 151 H CB 0.373 30.220 29.762 0.142 0.000 1.722 151 H HN 0.598 nan 8.280 nan 0.000 0.573 152 A N 1.931 124.796 122.820 0.074 0.000 2.478 152 A HA 0.469 4.787 4.320 -0.003 0.000 0.327 152 A C -0.039 177.575 177.584 0.051 0.000 1.431 152 A CA -0.409 51.567 52.037 -0.102 0.000 1.014 152 A CB -0.363 18.320 19.000 -0.529 0.000 1.143 152 A HN 0.305 nan 8.150 nan 0.000 0.532 153 V N 0.108 120.094 119.914 0.121 0.000 3.166 153 V HA 0.677 4.795 4.120 -0.003 0.000 0.317 153 V C -0.485 175.712 176.094 0.172 0.000 1.136 153 V CA -1.188 61.205 62.300 0.155 0.000 1.035 153 V CB 1.292 33.236 31.823 0.201 0.000 1.110 153 V HN 0.646 nan 8.190 nan 0.000 0.450 154 Y N 1.759 122.073 120.300 0.022 0.000 2.383 154 Y HA 0.626 5.175 4.550 -0.003 0.000 0.344 154 Y C -0.259 175.643 175.900 0.003 0.000 0.986 154 Y CA -0.937 57.159 58.100 -0.007 0.000 1.175 154 Y CB 1.282 39.683 38.460 -0.097 0.000 1.152 154 Y HN 0.782 nan 8.280 nan 0.000 0.511 155 L N 10.703 131.566 121.223 -0.598 0.000 2.342 155 L HA 0.424 4.762 4.340 -0.003 0.000 0.285 155 L C -2.387 173.891 176.870 -0.987 0.000 1.095 155 L CA -1.841 52.611 54.840 -0.647 0.000 0.843 155 L CB 0.149 41.787 42.059 -0.703 0.000 1.201 155 L HN 0.470 nan 8.230 nan 0.000 0.445 156 P HA 0.283 nan 4.420 nan 0.000 0.281 156 P C -2.432 174.672 177.300 -0.327 0.000 1.249 156 P CA -1.763 61.139 63.100 -0.330 0.000 0.810 156 P CB 0.671 32.333 31.700 -0.063 0.000 1.008 157 P HA -0.216 nan 4.420 nan 0.000 0.217 157 P C 1.475 178.716 177.300 -0.098 0.000 1.151 157 P CA 1.741 64.793 63.100 -0.081 0.000 0.849 157 P CB -0.752 30.969 31.700 0.035 0.000 0.787 158 H N -1.156 117.877 119.070 -0.062 0.000 2.567 158 H HA 0.047 4.601 4.556 -0.003 0.000 0.276 158 H C 1.061 176.331 175.328 -0.095 0.000 1.016 158 H CA 0.702 56.716 56.048 -0.057 0.000 1.186 158 H CB -0.677 29.070 29.762 -0.024 0.000 1.351 158 H HN 0.230 nan 8.280 nan 0.000 0.605 159 L N 0.492 121.431 121.223 -0.473 0.000 3.217 159 L HA 0.109 4.447 4.340 -0.003 0.000 0.288 159 L C 0.649 177.209 176.870 -0.517 0.000 1.202 159 L CA -0.012 54.541 54.840 -0.478 0.000 1.027 159 L CB 0.595 42.308 42.059 -0.577 0.000 1.427 159 L HN 0.072 nan 8.230 nan 0.000 0.600 160 Q N 0.878 120.428 119.800 -0.417 0.000 2.600 160 Q HA 0.133 4.471 4.340 -0.003 0.000 0.276 160 Q C 0.940 176.757 176.000 -0.306 0.000 1.006 160 Q CA 0.187 55.752 55.803 -0.397 0.000 0.942 160 Q CB 0.282 28.843 28.738 -0.296 0.000 1.383 160 Q HN 0.452 nan 8.270 nan 0.000 0.414 161 G N 0.859 109.437 108.800 -0.370 0.000 3.198 161 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.203 161 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.203 161 G C 0.703 175.482 174.900 -0.203 0.000 1.950 161 G CA -0.185 44.783 45.100 -0.220 0.000 0.798 161 G HN 0.632 nan 8.290 nan 0.000 0.720 162 W N 1.171 122.423 121.300 -0.080 0.000 2.387 162 W HA 0.005 4.664 4.660 -0.002 0.000 0.272 162 W C 1.837 178.318 176.519 -0.064 0.000 1.224 162 W CA 0.551 57.858 57.345 -0.063 0.000 1.210 162 W CB -0.536 28.890 29.460 -0.057 0.000 1.125 162 W HN 0.239 nan 8.180 nan 0.000 0.572 163 R N 0.292 120.378 120.500 -0.689 0.000 2.096 163 R HA -0.122 4.216 4.340 -0.003 0.000 0.235 163 R C 2.034 178.206 176.300 -0.214 0.000 1.127 163 R CA 1.351 57.079 56.100 -0.620 0.000 0.968 163 R CB -0.432 29.229 30.300 -1.066 0.000 0.861 163 R HN 0.102 nan 8.270 nan 0.000 0.440 164 L N 0.407 121.484 121.223 -0.244 0.000 2.591 164 L HA 0.142 4.480 4.340 -0.003 0.000 0.228 164 L C 0.616 177.479 176.870 -0.013 0.000 1.133 164 L CA 0.900 55.676 54.840 -0.107 0.000 0.880 164 L CB -0.416 41.543 42.059 -0.167 0.000 1.033 164 L HN 0.159 nan 8.230 nan 0.000 0.450 165 E N -0.451 119.761 120.200 0.020 0.000 2.445 165 E HA 0.345 4.693 4.350 -0.003 0.000 0.273 165 E C -0.654 175.998 176.600 0.087 0.000 0.961 165 E CA -0.921 55.508 56.400 0.049 0.000 0.807 165 E CB 1.402 31.126 29.700 0.040 0.000 1.362 165 E HN -0.117 nan 8.360 nan 0.000 0.453 166 R N 0.619 121.160 120.500 0.067 0.000 2.375 166 R HA -0.124 4.214 4.340 -0.003 0.000 0.294 166 R C -1.977 174.372 176.300 0.081 0.000 1.050 166 R CA 0.346 56.485 56.100 0.064 0.000 0.957 166 R CB -0.500 29.838 30.300 0.062 0.000 2.594 166 R HN 0.443 nan 8.270 nan 0.000 0.518 167 P HA -0.152 nan 4.420 nan 0.000 0.217 167 P C 0.386 177.710 177.300 0.041 0.000 1.154 167 P CA 1.288 64.427 63.100 0.065 0.000 0.841 167 P CB 0.156 31.888 31.700 0.053 0.000 0.788 168 E N 0.869 121.084 120.200 0.025 0.000 2.333 168 E HA -0.076 4.272 4.350 -0.003 0.000 0.200 168 E C 1.425 178.018 176.600 -0.011 0.000 1.010 168 E CA 1.461 57.864 56.400 0.006 0.000 0.841 168 E CB -0.991 28.710 29.700 0.002 0.000 0.757 168 E HN 0.282 nan 8.360 nan 0.000 0.508 169 A N -0.135 122.681 122.820 -0.006 0.000 2.643 169 A HA 0.634 4.952 4.320 -0.003 0.000 0.295 169 A C 1.147 178.698 177.584 -0.055 0.000 1.065 169 A CA -0.068 51.939 52.037 -0.050 0.000 0.986 169 A CB -0.163 18.799 19.000 -0.063 0.000 1.212 169 A HN 0.321 nan 8.150 nan 0.000 0.516 170 G N -1.119 107.686 108.800 0.008 0.000 2.144 170 G HA2 0.043 4.002 3.960 -0.003 0.000 0.218 170 G HA3 0.043 4.002 3.960 -0.003 0.000 0.218 170 G C 0.701 175.745 174.900 0.240 0.000 0.988 170 G CA 0.089 45.219 45.100 0.051 0.000 0.659 170 G HN 1.422 nan 8.290 nan 0.000 0.522 171 G N -0.631 108.311 108.800 0.236 0.000 2.599 171 G HA2 0.783 4.741 3.960 -0.003 0.000 0.264 171 G HA3 0.783 4.741 3.960 -0.003 0.000 0.264 171 G C 0.824 175.851 174.900 0.213 0.000 1.200 171 G CA 0.930 46.194 45.100 0.274 0.000 0.896 171 G HN 2.013 nan 8.290 nan 0.000 0.536 172 G N -2.062 106.880 108.800 0.237 0.000 2.629 172 G HA2 0.058 4.016 3.960 -0.003 0.000 0.686 172 G HA3 0.058 4.016 3.960 -0.003 0.000 0.686 172 G C 0.603 175.603 174.900 0.166 0.000 1.232 172 G CA 0.091 45.317 45.100 0.211 0.000 0.803 172 G HN 1.449 nan 8.290 nan 0.000 0.638 173 V N 1.416 121.259 119.914 -0.118 0.000 2.548 173 V HA -0.016 4.102 4.120 -0.003 0.000 0.249 173 V C 2.727 178.702 176.094 -0.198 0.000 1.055 173 V CA 2.482 64.475 62.300 -0.511 0.000 1.065 173 V CB -0.755 30.627 31.823 -0.736 0.000 0.681 173 V HN 0.605 nan 8.190 nan 0.000 0.462 174 I N -0.762 119.766 120.570 -0.069 0.000 2.113 174 I HA -0.241 3.927 4.170 -0.003 0.000 0.238 174 I C 2.280 178.383 176.117 -0.023 0.000 1.070 174 I CA 1.465 62.751 61.300 -0.025 0.000 1.332 174 I CB -0.446 37.565 38.000 0.019 0.000 1.044 174 I HN 0.277 nan 8.210 nan 0.000 0.402 175 L N 0.474 121.711 121.223 0.022 0.000 2.141 175 L HA -0.214 4.124 4.340 -0.003 0.000 0.209 175 L C 1.970 178.873 176.870 0.056 0.000 1.094 175 L CA 1.819 56.686 54.840 0.045 0.000 0.763 175 L CB -0.871 41.235 42.059 0.079 0.000 0.908 175 L HN 0.237 nan 8.230 nan 0.000 0.437 176 D N -1.244 119.210 120.400 0.091 0.000 2.162 176 D HA -0.053 4.585 4.640 -0.003 0.000 0.205 176 D C 2.124 178.420 176.300 -0.006 0.000 0.964 176 D CA 1.149 55.221 54.000 0.119 0.000 0.847 176 D CB 0.295 41.263 40.800 0.281 0.000 0.988 176 D HN 0.307 nan 8.370 nan 0.000 0.480 177 I N -1.077 119.440 120.570 -0.087 0.000 2.947 177 I HA -0.027 4.141 4.170 -0.003 0.000 0.263 177 I C 2.026 178.062 176.117 -0.136 0.000 1.130 177 I CA 0.420 61.606 61.300 -0.190 0.000 1.448 177 I CB -0.289 37.487 38.000 -0.373 0.000 1.222 177 I HN -0.149 nan 8.210 nan 0.000 0.453 178 T N 1.816 116.296 114.554 -0.123 0.000 2.803 178 T HA -0.136 4.213 4.350 -0.003 0.000 0.269 178 T C 2.015 176.634 174.700 -0.135 0.000 1.052 178 T CA 1.747 63.750 62.100 -0.162 0.000 1.136 178 T CB -0.344 68.393 68.868 -0.218 0.000 0.864 178 T HN 0.345 nan 8.240 nan 0.000 0.467 179 V N -0.580 119.290 119.914 -0.075 0.000 2.626 179 V HA -0.152 3.966 4.120 -0.003 0.000 0.252 179 V C 2.208 178.323 176.094 0.034 0.000 1.067 179 V CA 1.492 63.791 62.300 -0.002 0.000 1.081 179 V CB -0.837 31.039 31.823 0.088 0.000 0.686 179 V HN 0.434 nan 8.190 nan 0.000 0.468 180 H N 1.021 120.147 119.070 0.094 0.000 2.343 180 H HA 0.001 4.555 4.556 -0.003 0.000 0.303 180 H C 2.239 177.566 175.328 -0.002 0.000 1.068 180 H CA 1.824 57.924 56.048 0.086 0.000 1.359 180 H CB -0.459 29.431 29.762 0.214 0.000 1.402 180 H HN 0.449 nan 8.280 nan 0.000 0.515 181 D N 0.774 121.292 120.400 0.197 0.000 2.127 181 D HA -0.171 4.468 4.640 -0.003 0.000 0.190 181 D C 2.288 178.625 176.300 0.063 0.000 1.000 181 D CA 1.679 55.766 54.000 0.144 0.000 0.839 181 D CB -0.615 40.221 40.800 0.060 0.000 0.955 181 D HN 0.338 nan 8.370 nan 0.000 0.446 182 A N 0.485 123.278 122.820 -0.046 0.000 1.927 182 A HA -0.292 4.027 4.320 -0.003 0.000 0.220 182 A C 2.001 179.580 177.584 -0.009 0.000 1.185 182 A CA 2.506 54.523 52.037 -0.034 0.000 0.639 182 A CB -0.948 18.004 19.000 -0.080 0.000 0.820 182 A HN 0.310 nan 8.150 nan 0.000 0.451 183 D N -1.460 118.866 120.400 -0.124 0.000 2.084 183 D HA -0.106 4.532 4.640 -0.003 0.000 0.196 183 D C 2.039 178.289 176.300 -0.084 0.000 0.985 183 D CA 2.027 55.895 54.000 -0.219 0.000 0.826 183 D CB -0.106 40.320 40.800 -0.623 0.000 0.978 183 D HN 0.391 nan 8.370 nan 0.000 0.456 184 T N 0.601 115.104 114.554 -0.085 0.000 2.684 184 T HA -0.148 4.200 4.350 -0.003 0.000 0.267 184 T C 2.101 176.859 174.700 0.096 0.000 1.036 184 T CA 0.975 63.001 62.100 -0.123 0.000 1.148 184 T CB -0.489 68.144 68.868 -0.392 0.000 0.863 184 T HN 0.149 nan 8.240 nan 0.000 0.436 185 L N 0.582 121.961 121.223 0.260 0.000 1.991 185 L HA -0.256 4.082 4.340 -0.003 0.000 0.221 185 L C 2.935 179.850 176.870 0.076 0.000 1.079 185 L CA 1.818 56.795 54.840 0.228 0.000 0.778 185 L CB -0.602 41.638 42.059 0.302 0.000 0.893 185 L HN 0.228 nan 8.230 nan 0.000 0.437 186 R N -1.301 119.271 120.500 0.121 0.000 2.152 186 R HA -0.174 4.164 4.340 -0.003 0.000 0.232 186 R C 2.174 178.479 176.300 0.008 0.000 1.117 186 R CA 1.351 57.471 56.100 0.033 0.000 0.981 186 R CB -0.409 29.846 30.300 -0.074 0.000 0.870 186 R HN 0.227 nan 8.270 nan 0.000 0.451 187 F N 0.958 120.840 119.950 -0.113 0.000 2.039 187 F HA -0.163 4.362 4.527 -0.004 0.000 0.294 187 F C 2.063 177.795 175.800 -0.114 0.000 1.130 187 F CA 1.278 59.204 58.000 -0.123 0.000 1.189 187 F CB -0.536 38.368 39.000 -0.160 0.000 0.983 187 F HN -0.311 nan 8.300 nan 0.000 0.471 188 V N 0.997 120.819 119.914 -0.153 0.000 2.295 188 V HA -0.288 3.830 4.120 -0.003 0.000 0.246 188 V C 2.457 178.427 176.094 -0.206 0.000 1.049 188 V CA 1.897 64.063 62.300 -0.224 0.000 1.024 188 V CB -0.744 31.060 31.823 -0.031 0.000 0.648 188 V HN 0.375 nan 8.190 nan 0.000 0.447 189 L N -0.011 121.101 121.223 -0.185 0.000 2.478 189 L HA 0.019 4.357 4.340 -0.003 0.000 0.223 189 L C 1.246 177.986 176.870 -0.216 0.000 1.140 189 L CA 0.656 55.345 54.840 -0.252 0.000 0.842 189 L CB -0.937 40.831 42.059 -0.484 0.000 0.953 189 L HN 0.616 nan 8.230 nan 0.000 0.452 190 N N 1.595 120.168 118.700 -0.212 0.000 2.678 190 N HA -0.226 4.512 4.740 -0.003 0.000 0.268 190 N C -0.721 174.712 175.510 -0.128 0.000 1.010 190 N CA 0.396 53.343 53.050 -0.173 0.000 0.784 190 N CB -0.396 37.985 38.487 -0.177 0.000 0.905 190 N HN 0.378 nan 8.380 nan 0.000 0.552 191 D N 0.190 120.525 120.400 -0.110 0.000 2.648 191 D HA 0.331 4.969 4.640 -0.003 0.000 0.244 191 D C -1.812 174.514 176.300 0.044 0.000 1.244 191 D CA -0.431 53.550 54.000 -0.031 0.000 0.772 191 D CB 1.349 42.137 40.800 -0.020 0.000 1.379 191 D HN 0.126 nan 8.370 nan 0.000 0.428 192 D N 1.732 122.127 120.400 -0.008 0.000 2.163 192 D HA 0.403 5.041 4.640 -0.003 0.000 0.248 192 D C -2.040 174.160 176.300 -0.167 0.000 1.035 192 D CA -1.261 52.597 54.000 -0.237 0.000 0.872 192 D CB 1.682 42.126 40.800 -0.595 0.000 1.183 192 D HN 0.140 nan 8.370 nan 0.000 0.445 193 P HA 0.174 nan 4.420 nan 0.000 0.272 193 P C -0.556 176.622 177.300 -0.205 0.000 1.230 193 P CA -0.208 62.439 63.100 -0.755 0.000 0.788 193 P CB 1.469 32.758 31.700 -0.684 0.000 0.949 194 A N 1.456 124.168 122.820 -0.180 0.000 2.027 194 A HA 0.228 4.546 4.320 -0.003 0.000 0.196 194 A C 0.509 178.076 177.584 -0.028 0.000 1.573 194 A CA 0.338 52.354 52.037 -0.035 0.000 1.097 194 A CB 0.170 19.160 19.000 -0.018 0.000 1.196 194 A HN 0.694 nan 8.150 nan 0.000 0.462 195 E N -1.861 118.302 120.200 -0.061 0.000 2.429 195 E HA 0.709 5.057 4.350 -0.003 0.000 0.280 195 E C -1.020 175.570 176.600 -0.017 0.000 1.068 195 E CA -0.677 55.708 56.400 -0.025 0.000 0.837 195 E CB 1.198 30.894 29.700 -0.006 0.000 1.357 195 E HN 0.768 nan 8.360 nan 0.000 0.455 196 A N 0.706 123.537 122.820 0.019 0.000 2.488 196 A HA 0.671 4.989 4.320 -0.003 0.000 0.298 196 A C -0.686 176.933 177.584 0.058 0.000 1.044 196 A CA -0.310 51.767 52.037 0.068 0.000 0.693 196 A CB 1.638 20.705 19.000 0.111 0.000 1.272 196 A HN 1.056 nan 8.150 nan 0.000 0.402 197 V N -0.959 118.987 119.914 0.053 0.000 2.994 197 V HA 1.049 5.167 4.120 -0.003 0.000 0.318 197 V C -0.025 176.081 176.094 0.020 0.000 1.085 197 V CA -0.208 62.107 62.300 0.025 0.000 0.998 197 V CB 1.354 33.173 31.823 -0.006 0.000 1.063 197 V HN 2.591 nan 8.190 nan 0.000 0.447 198 A N 2.877 125.697 122.820 -0.001 0.000 2.590 198 A HA 0.789 5.107 4.320 -0.003 0.000 0.296 198 A C -1.446 176.124 177.584 -0.023 0.000 1.050 198 A CA -0.483 51.543 52.037 -0.018 0.000 0.697 198 A CB 1.103 20.162 19.000 0.097 0.000 1.277 198 A HN 1.067 nan 8.150 nan 0.000 0.411 199 I N 1.948 122.486 120.570 -0.053 0.000 2.499 199 I HA 0.489 4.657 4.170 -0.003 0.000 0.288 199 I C 0.263 176.362 176.117 -0.029 0.000 1.048 199 I CA -0.482 60.794 61.300 -0.040 0.000 1.062 199 I CB 2.469 40.424 38.000 -0.075 0.000 1.238 199 I HN 0.810 nan 8.210 nan 0.000 0.426 200 S N 4.355 120.069 115.700 0.022 0.000 2.621 200 S HA 0.716 5.184 4.470 -0.003 0.000 0.302 200 S C -0.659 174.027 174.600 0.143 0.000 1.093 200 S CA -0.666 57.581 58.200 0.077 0.000 1.017 200 S CB 1.761 65.016 63.200 0.092 0.000 1.077 200 S HN 0.830 nan 8.310 nan 0.000 0.517 201 H N -1.368 117.716 119.070 0.023 0.000 3.043 201 H HA 0.812 5.365 4.556 -0.004 0.000 0.302 201 H C -1.094 174.255 175.328 0.034 0.000 1.506 201 H CA -1.276 54.788 56.048 0.026 0.000 1.282 201 H CB 1.555 31.333 29.762 0.026 0.000 1.914 201 H HN 0.598 nan 8.280 nan 0.000 0.625 202 S N -0.233 115.427 115.700 -0.068 0.000 2.620 202 S HA 0.506 4.974 4.470 -0.003 0.000 0.244 202 S C -0.842 173.644 174.600 -0.190 0.000 1.192 202 S CA -0.205 57.920 58.200 -0.124 0.000 1.148 202 S CB 0.338 63.528 63.200 -0.017 0.000 1.106 202 S HN 0.861 nan 8.310 nan 0.000 0.474 203 A N 2.443 125.070 122.820 -0.322 0.000 3.264 203 A HA 0.657 4.975 4.320 -0.003 0.000 0.299 203 A C 1.331 178.865 177.584 -0.082 0.000 1.272 203 A CA 0.115 52.019 52.037 -0.221 0.000 1.030 203 A CB -1.032 17.772 19.000 -0.328 0.000 1.102 203 A HN 1.711 nan 8.150 nan 0.000 0.615 204 G N -0.434 108.339 108.800 -0.045 0.000 2.278 204 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.210 204 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.210 204 G C 0.969 175.871 174.900 0.003 0.000 1.000 204 G CA 0.540 45.636 45.100 -0.007 0.000 0.635 204 G HN 0.460 nan 8.290 nan 0.000 0.495 205 M N 1.048 120.650 119.600 0.003 0.000 2.369 205 M HA 0.431 4.909 4.480 -0.003 0.000 0.254 205 M C 1.644 177.944 176.300 0.001 0.000 1.136 205 M CA 1.505 56.808 55.300 0.005 0.000 1.190 205 M CB 0.091 32.704 32.600 0.022 0.000 1.289 205 M HN 0.381 nan 8.290 nan 0.000 0.468 206 G N 2.324 111.142 108.800 0.030 0.000 2.398 206 G HA2 0.161 4.119 3.960 -0.003 0.000 0.246 206 G HA3 0.161 4.119 3.960 -0.003 0.000 0.246 206 G C -0.935 173.975 174.900 0.017 0.000 1.289 206 G CA -0.392 44.732 45.100 0.039 0.000 0.869 206 G HN 0.381 nan 8.290 nan 0.000 0.543 207 K N 2.865 123.273 120.400 0.013 0.000 2.143 207 K HA 0.288 4.607 4.320 -0.003 0.000 0.272 207 K C 0.262 176.873 176.600 0.019 0.000 1.001 207 K CA -0.633 55.660 56.287 0.011 0.000 0.915 207 K CB 1.318 33.820 32.500 0.004 0.000 1.047 207 K HN 0.659 nan 8.250 nan 0.000 0.458 208 E N 0.699 120.909 120.200 0.017 0.000 3.464 208 E HA -0.274 4.074 4.350 -0.003 0.000 0.362 208 E C 0.970 177.585 176.600 0.025 0.000 1.544 208 E CA 1.848 58.259 56.400 0.019 0.000 1.816 208 E CB -1.369 28.343 29.700 0.019 0.000 1.767 208 E HN 0.979 nan 8.360 nan 0.000 0.458 209 G N 0.691 109.507 108.800 0.028 0.000 3.318 209 G HA2 0.312 4.270 3.960 -0.003 0.000 0.230 209 G HA3 0.312 4.270 3.960 -0.003 0.000 0.230 209 G C -0.053 174.872 174.900 0.041 0.000 1.317 209 G CA 0.236 45.355 45.100 0.032 0.000 1.197 209 G HN 0.100 nan 8.290 nan 0.000 0.514 210 V N 1.809 121.749 119.914 0.044 0.000 2.350 210 V HA 0.220 4.338 4.120 -0.003 0.000 0.285 210 V C 0.024 176.155 176.094 0.062 0.000 1.014 210 V CA -1.179 61.157 62.300 0.060 0.000 0.831 210 V CB 1.546 33.409 31.823 0.067 0.000 1.000 210 V HN 0.558 nan 8.190 nan 0.000 0.433 211 E N 4.252 124.490 120.200 0.063 0.000 2.338 211 E HA 0.127 4.475 4.350 -0.003 0.000 0.272 211 E C -0.472 176.154 176.600 0.044 0.000 1.029 211 E CA -0.346 56.087 56.400 0.055 0.000 0.872 211 E CB 1.632 31.370 29.700 0.062 0.000 1.015 211 E HN 0.762 nan 8.360 nan 0.000 0.417 212 D N 1.808 122.223 120.400 0.025 0.000 2.440 212 D HA 0.275 4.913 4.640 -0.003 0.000 0.216 212 D C 0.171 176.417 176.300 -0.091 0.000 1.150 212 D CA -0.351 53.648 54.000 -0.002 0.000 0.832 212 D CB 0.604 41.492 40.800 0.148 0.000 0.992 212 D HN 0.489 nan 8.370 nan 0.000 0.502 213 G N -0.616 108.210 108.800 0.043 0.000 2.760 213 G HA2 0.505 4.463 3.960 -0.003 0.000 0.296 213 G HA3 0.505 4.463 3.960 -0.003 0.000 0.296 213 G C -1.973 173.068 174.900 0.234 0.000 1.427 213 G CA -0.741 44.491 45.100 0.220 0.000 1.109 213 G HN 0.189 nan 8.290 nan 0.000 0.553 214 V N 3.116 123.137 119.914 0.179 0.000 2.932 214 V HA 0.860 4.978 4.120 -0.003 0.000 0.307 214 V C -0.954 175.215 176.094 0.125 0.000 1.147 214 V CA -0.892 61.489 62.300 0.136 0.000 0.951 214 V CB 2.196 34.120 31.823 0.168 0.000 1.031 214 V HN 0.828 nan 8.190 nan 0.000 0.426 215 M N 4.538 124.091 119.600 -0.078 0.000 2.393 215 M HA 0.827 5.305 4.480 -0.003 0.000 0.299 215 M C -0.109 175.896 176.300 -0.492 0.000 1.103 215 M CA -0.192 54.935 55.300 -0.289 0.000 0.910 215 M CB 2.299 34.714 32.600 -0.308 0.000 1.659 215 M HN 0.889 nan 8.290 nan 0.000 0.445 216 G N 1.246 109.423 108.800 -1.039 0.000 2.663 216 G HA2 0.772 4.730 3.960 -0.003 0.000 0.299 216 G HA3 0.772 4.730 3.960 -0.003 0.000 0.299 216 G C -2.104 172.302 174.900 -0.823 0.000 1.372 216 G CA -0.568 43.975 45.100 -0.928 0.000 0.781 216 G HN 0.541 nan 8.290 nan 0.000 0.491 217 V N 0.268 120.016 119.914 -0.276 0.000 2.686 217 V HA 0.541 4.659 4.120 -0.003 0.000 0.306 217 V C -0.458 175.732 176.094 0.160 0.000 1.065 217 V CA -0.559 61.718 62.300 -0.039 0.000 0.894 217 V CB 1.589 33.383 31.823 -0.049 0.000 1.004 217 V HN 0.652 nan 8.190 nan 0.000 0.424 218 L N 4.018 125.377 121.223 0.225 0.000 2.325 218 L HA 0.659 4.997 4.340 -0.003 0.000 0.278 218 L C 0.199 177.101 176.870 0.052 0.000 1.023 218 L CA -0.582 54.316 54.840 0.097 0.000 0.811 218 L CB 1.667 43.730 42.059 0.006 0.000 1.249 218 L HN 0.549 nan 8.230 nan 0.000 0.431 219 R N 2.240 122.714 120.500 -0.042 0.000 2.246 219 R HA 0.416 4.754 4.340 -0.003 0.000 0.332 219 R C -1.005 175.229 176.300 -0.110 0.000 0.974 219 R CA -0.569 55.533 56.100 0.004 0.000 0.837 219 R CB 0.679 30.985 30.300 0.008 0.000 1.145 219 R HN 0.319 nan 8.270 nan 0.000 0.467 220 F N 1.444 121.400 119.950 0.011 0.000 2.403 220 F HA 0.087 4.612 4.527 -0.004 0.000 0.320 220 F C 1.937 177.737 175.800 -0.000 0.000 1.176 220 F CA 0.091 58.088 58.000 -0.004 0.000 1.206 220 F CB 0.846 39.831 39.000 -0.025 0.000 1.235 220 F HN 0.423 nan 8.300 nan 0.000 0.565 221 Q N 0.037 119.931 119.800 0.157 0.000 2.389 221 Q HA -0.063 4.275 4.340 -0.003 0.000 0.204 221 Q C 1.901 177.951 176.000 0.083 0.000 0.944 221 Q CA 1.033 56.889 55.803 0.087 0.000 0.908 221 Q CB -0.063 28.715 28.738 0.067 0.000 1.002 221 Q HN 0.755 nan 8.270 nan 0.000 0.493 222 S N -0.924 114.839 115.700 0.105 0.000 2.603 222 S HA 0.070 4.539 4.470 -0.003 0.000 0.229 222 S C 1.501 176.141 174.600 0.067 0.000 0.972 222 S CA 0.689 58.928 58.200 0.065 0.000 0.935 222 S CB 0.071 63.294 63.200 0.038 0.000 0.769 222 S HN 0.498 nan 8.310 nan 0.000 0.536 223 G N 0.447 109.303 108.800 0.095 0.000 2.205 223 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.261 223 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.261 223 G C 0.310 175.262 174.900 0.087 0.000 0.980 223 G CA 0.189 45.335 45.100 0.077 0.000 0.632 223 G HN 1.567 nan 8.290 nan 0.000 0.533 224 V N 2.590 122.565 119.914 0.101 0.000 2.673 224 V HA 0.520 4.638 4.120 -0.003 0.000 0.303 224 V C 0.836 177.035 176.094 0.176 0.000 1.046 224 V CA 0.026 62.379 62.300 0.088 0.000 1.126 224 V CB 0.543 32.369 31.823 0.005 0.000 0.934 224 V HN 0.915 nan 8.190 nan 0.000 0.487 225 I N 4.685 125.328 120.570 0.121 0.000 2.359 225 I HA 0.870 5.038 4.170 -0.003 0.000 0.294 225 I C -0.021 176.176 176.117 0.134 0.000 0.987 225 I CA -0.626 60.757 61.300 0.138 0.000 1.225 225 I CB 1.437 39.478 38.000 0.068 0.000 1.366 225 I HN 0.811 nan 8.210 nan 0.000 0.466 226 A N 6.381 129.328 122.820 0.212 0.000 2.319 226 A HA 0.572 4.890 4.320 -0.003 0.000 0.310 226 A C -0.484 177.188 177.584 0.147 0.000 1.152 226 A CA -0.682 51.454 52.037 0.165 0.000 0.783 226 A CB 1.183 20.364 19.000 0.303 0.000 1.184 226 A HN 0.841 nan 8.150 nan 0.000 0.474 227 Q N 1.267 121.081 119.800 0.023 0.000 2.230 227 Q HA 0.777 5.115 4.340 -0.003 0.000 0.253 227 Q C -0.985 175.011 176.000 -0.007 0.000 0.919 227 Q CA -0.559 55.215 55.803 -0.048 0.000 0.908 227 Q CB 1.416 30.092 28.738 -0.104 0.000 1.245 227 Q HN 0.754 nan 8.270 nan 0.000 0.437 228 F N -1.759 118.170 119.950 -0.034 0.000 2.588 228 F HA 0.572 5.098 4.527 -0.002 0.000 0.314 228 F C -1.159 174.709 175.800 0.113 0.000 1.069 228 F CA -1.164 56.833 58.000 -0.006 0.000 0.931 228 F CB 1.789 40.802 39.000 0.023 0.000 1.260 228 F HN 0.763 nan 8.300 nan 0.000 0.465 229 H N 1.815 120.990 119.070 0.175 0.000 3.013 229 H HA 0.370 4.924 4.556 -0.003 0.000 0.326 229 H C -1.921 173.546 175.328 0.232 0.000 0.973 229 H CA -0.845 55.293 56.048 0.150 0.000 1.369 229 H CB 1.043 30.905 29.762 0.166 0.000 1.598 229 H HN 0.767 nan 8.280 nan 0.000 0.518 230 D N 3.981 124.535 120.400 0.258 0.000 2.502 230 D HA 0.523 5.161 4.640 -0.003 0.000 0.249 230 D C -0.899 175.358 176.300 -0.072 0.000 1.092 230 D CA -0.261 53.768 54.000 0.048 0.000 0.839 230 D CB 2.063 42.893 40.800 0.051 0.000 1.264 230 D HN 0.670 nan 8.370 nan 0.000 0.511 231 A N 1.202 123.918 122.820 -0.173 0.000 2.587 231 A HA 0.550 4.868 4.320 -0.003 0.000 0.293 231 A C -0.767 176.744 177.584 -0.122 0.000 1.087 231 A CA -0.574 51.373 52.037 -0.150 0.000 0.692 231 A CB 0.885 19.881 19.000 -0.008 0.000 1.291 231 A HN 0.326 nan 8.150 nan 0.000 0.407 232 F N 0.420 120.363 119.950 -0.012 0.000 2.749 232 F HA 0.110 4.635 4.527 -0.004 0.000 0.300 232 F C 2.215 177.975 175.800 -0.066 0.000 1.103 232 F CA 1.410 59.360 58.000 -0.084 0.000 1.342 232 F CB 0.337 39.255 39.000 -0.135 0.000 1.098 232 F HN 0.607 nan 8.300 nan 0.000 0.586 233 T N -3.534 111.133 114.554 0.188 0.000 3.129 233 T HA 0.171 4.519 4.350 -0.003 0.000 0.267 233 T C 0.425 175.258 174.700 0.222 0.000 1.018 233 T CA 0.071 62.289 62.100 0.196 0.000 0.903 233 T CB -0.619 68.330 68.868 0.134 0.000 1.067 233 T HN 0.061 nan 8.240 nan 0.000 0.549 234 T N -0.722 113.953 114.554 0.203 0.000 2.934 234 T HA 0.496 4.844 4.350 -0.003 0.000 0.328 234 T C 0.499 175.215 174.700 0.026 0.000 1.068 234 T CA -0.913 61.269 62.100 0.136 0.000 1.018 234 T CB 1.838 70.791 68.868 0.142 0.000 1.009 234 T HN 0.028 nan 8.240 nan 0.000 0.471 235 K N 1.322 121.576 120.400 -0.243 0.000 2.217 235 K HA 0.121 4.439 4.320 -0.003 0.000 0.202 235 K C -0.057 176.121 176.600 -0.703 0.000 1.051 235 K CA 1.141 56.996 56.287 -0.720 0.000 0.952 235 K CB -0.045 31.527 32.500 -1.547 0.000 0.736 235 K HN 0.614 nan 8.250 nan 0.000 0.453 236 F N -0.125 119.855 119.950 0.050 0.000 2.791 236 F HA 0.350 4.877 4.527 0.000 0.000 0.308 236 F C 0.058 175.882 175.800 0.041 0.000 1.138 236 F CA -0.861 57.160 58.000 0.035 0.000 1.294 236 F CB 0.658 39.668 39.000 0.016 0.000 0.975 236 F HN -0.216 nan 8.300 nan 0.000 0.512 237 A N 0.934 123.838 122.820 0.139 0.000 2.304 237 A HA 0.633 4.951 4.320 -0.003 0.000 0.323 237 A C -0.007 177.625 177.584 0.080 0.000 1.195 237 A CA -0.618 51.480 52.037 0.103 0.000 0.826 237 A CB 0.464 19.523 19.000 0.099 0.000 1.184 237 A HN 0.425 nan 8.150 nan 0.000 0.496 238 E N 1.296 121.532 120.200 0.060 0.000 2.318 238 E HA 0.493 4.841 4.350 -0.003 0.000 0.265 238 E C 0.142 176.790 176.600 0.079 0.000 1.069 238 E CA -0.445 55.993 56.400 0.063 0.000 0.893 238 E CB 0.546 30.275 29.700 0.049 0.000 1.076 238 E HN 0.581 nan 8.360 nan 0.000 0.414 239 T N -0.783 113.828 114.554 0.095 0.000 2.868 239 T HA 0.579 4.927 4.350 -0.003 0.000 0.292 239 T C 0.460 175.285 174.700 0.207 0.000 1.028 239 T CA -0.101 62.081 62.100 0.136 0.000 1.059 239 T CB 1.189 70.073 68.868 0.027 0.000 0.991 239 T HN 0.737 nan 8.240 nan 0.000 0.531 240 G N -0.083 108.943 108.800 0.376 0.000 2.608 240 G HA2 0.581 4.539 3.960 -0.003 0.000 0.291 240 G HA3 0.581 4.539 3.960 -0.003 0.000 0.291 240 G C -2.121 173.067 174.900 0.480 0.000 1.425 240 G CA -0.931 44.468 45.100 0.498 0.000 0.787 240 G HN 0.838 nan 8.290 nan 0.000 0.484 241 F N 0.521 120.586 119.950 0.192 0.000 2.911 241 F HA 0.465 4.990 4.527 -0.003 0.000 0.349 241 F C -1.155 174.660 175.800 0.025 0.000 1.222 241 F CA -0.589 57.439 58.000 0.046 0.000 1.164 241 F CB 1.562 40.638 39.000 0.127 0.000 1.454 241 F HN 0.476 nan 8.300 nan 0.000 0.616 242 E N 5.180 125.318 120.200 -0.103 0.000 2.222 242 E HA 0.716 5.064 4.350 -0.003 0.000 0.267 242 E C -1.492 174.937 176.600 -0.285 0.000 0.884 242 E CA -1.207 55.129 56.400 -0.107 0.000 0.764 242 E CB 3.215 32.908 29.700 -0.011 0.000 1.169 242 E HN 0.275 nan 8.360 nan 0.000 0.413 243 V N 2.575 122.313 119.914 -0.294 0.000 2.540 243 V HA 0.302 4.421 4.120 -0.003 0.000 0.302 243 V C -1.087 174.760 176.094 -0.411 0.000 1.035 243 V CA -0.922 61.215 62.300 -0.272 0.000 0.873 243 V CB 1.367 33.133 31.823 -0.096 0.000 0.992 243 V HN 0.680 nan 8.190 nan 0.000 0.428 244 H N 2.263 121.314 119.070 -0.032 0.000 2.511 244 H HA 0.740 5.295 4.556 -0.003 0.000 0.328 244 H C 0.475 175.788 175.328 -0.025 0.000 1.044 244 H CA 0.147 56.184 56.048 -0.018 0.000 1.212 244 H CB 1.848 31.602 29.762 -0.013 0.000 1.428 244 H HN 0.883 nan 8.280 nan 0.000 0.483 245 G N 0.240 109.081 108.800 0.069 0.000 3.075 245 G HA2 0.258 4.216 3.960 -0.003 0.000 0.253 245 G HA3 0.258 4.216 3.960 -0.003 0.000 0.253 245 G C 0.915 175.835 174.900 0.034 0.000 1.353 245 G CA -0.162 44.957 45.100 0.032 0.000 1.051 245 G HN 0.598 nan 8.290 nan 0.000 0.553 246 T N -2.492 112.071 114.554 0.015 0.000 2.937 246 T HA 0.067 4.415 4.350 -0.003 0.000 0.260 246 T C 1.501 176.207 174.700 0.011 0.000 1.051 246 T CA 1.491 63.598 62.100 0.012 0.000 1.141 246 T CB 0.009 68.880 68.868 0.005 0.000 0.879 246 T HN 0.480 nan 8.240 nan 0.000 0.459 247 E N 0.748 120.952 120.200 0.007 0.000 2.472 247 E HA 0.449 4.797 4.350 -0.003 0.000 0.196 247 E C 0.881 177.486 176.600 0.010 0.000 1.033 247 E CA -0.100 56.304 56.400 0.006 0.000 0.886 247 E CB 0.647 30.346 29.700 -0.001 0.000 0.944 247 E HN 0.653 nan 8.360 nan 0.000 0.492 248 G N -0.341 108.468 108.800 0.015 0.000 2.506 248 G HA2 0.414 4.372 3.960 -0.003 0.000 0.292 248 G HA3 0.414 4.372 3.960 -0.003 0.000 0.292 248 G C -1.364 173.547 174.900 0.018 0.000 1.425 248 G CA -0.511 44.598 45.100 0.014 0.000 0.788 248 G HN -0.099 nan 8.290 nan 0.000 0.490 249 S N -0.510 115.194 115.700 0.006 0.000 2.736 249 S HA 0.510 4.978 4.470 -0.003 0.000 0.285 249 S C -0.717 173.839 174.600 -0.073 0.000 1.163 249 S CA -0.458 57.726 58.200 -0.027 0.000 1.025 249 S CB 0.796 64.049 63.200 0.087 0.000 1.030 249 S HN 0.537 nan 8.310 nan 0.000 0.486 250 L N 4.771 125.915 121.223 -0.131 0.000 2.264 250 L HA 0.610 4.948 4.340 -0.003 0.000 0.289 250 L C -0.090 176.728 176.870 -0.085 0.000 1.044 250 L CA -0.365 54.427 54.840 -0.080 0.000 0.807 250 L CB 1.012 43.044 42.059 -0.045 0.000 1.192 250 L HN 0.639 nan 8.230 nan 0.000 0.425 251 I N 2.417 122.974 120.570 -0.022 0.000 2.390 251 I HA 0.570 4.738 4.170 -0.003 0.000 0.283 251 I C 0.492 176.644 176.117 0.058 0.000 1.016 251 I CA -0.298 61.023 61.300 0.034 0.000 1.151 251 I CB 1.041 39.078 38.000 0.062 0.000 1.293 251 I HN 0.562 nan 8.210 nan 0.000 0.458 252 G N 6.792 115.653 108.800 0.101 0.000 2.378 252 G HA2 0.416 4.375 3.960 -0.003 0.000 0.255 252 G HA3 0.416 4.375 3.960 -0.003 0.000 0.255 252 G C -0.422 174.551 174.900 0.123 0.000 1.270 252 G CA -0.530 44.616 45.100 0.077 0.000 0.876 252 G HN 0.732 nan 8.290 nan 0.000 0.521 253 R N 0.809 121.350 120.500 0.068 0.000 2.711 253 R HA 0.321 4.659 4.340 -0.003 0.000 0.284 253 R C 0.453 176.782 176.300 0.048 0.000 0.968 253 R CA -0.794 55.352 56.100 0.077 0.000 0.924 253 R CB 1.246 31.575 30.300 0.048 0.000 1.162 253 R HN 0.772 nan 8.270 nan 0.000 0.465 254 N N 0.220 118.956 118.700 0.060 0.000 2.714 254 N HA -0.193 4.545 4.740 -0.003 0.000 0.252 254 N C -0.288 175.229 175.510 0.012 0.000 1.014 254 N CA 0.306 53.380 53.050 0.040 0.000 0.735 254 N CB -0.198 38.309 38.487 0.033 0.000 0.924 254 N HN 0.298 nan 8.380 nan 0.000 0.540 255 V N 0.274 120.198 119.914 0.016 0.000 3.380 255 V HA 0.231 4.349 4.120 -0.003 0.000 0.307 255 V C 0.853 176.948 176.094 0.002 0.000 1.434 255 V CA 0.096 62.370 62.300 -0.044 0.000 1.075 255 V CB 0.457 32.209 31.823 -0.119 0.000 0.954 255 V HN 0.396 nan 8.190 nan 0.000 0.444 256 M N 0.466 120.040 119.600 -0.044 0.000 2.356 256 M HA 0.262 4.740 4.480 -0.003 0.000 0.262 256 M C 1.055 177.237 176.300 -0.198 0.000 1.097 256 M CA 0.243 55.419 55.300 -0.208 0.000 0.991 256 M CB -0.323 31.987 32.600 -0.483 0.000 1.450 256 M HN 0.466 nan 8.290 nan 0.000 0.495 257 T N -1.695 112.821 114.554 -0.064 0.000 2.816 257 T HA 0.232 4.581 4.350 -0.003 0.000 0.282 257 T C 1.010 175.711 174.700 0.002 0.000 0.993 257 T CA -0.254 61.857 62.100 0.018 0.000 0.994 257 T CB 1.515 70.415 68.868 0.053 0.000 1.025 257 T HN 0.329 nan 8.240 nan 0.000 0.529 258 Q N 0.044 119.861 119.800 0.028 0.000 2.297 258 Q HA 0.047 4.386 4.340 -0.003 0.000 0.204 258 Q C 0.398 176.210 176.000 -0.314 0.000 0.962 258 Q CA 0.843 56.566 55.803 -0.134 0.000 0.879 258 Q CB -0.029 28.543 28.738 -0.278 0.000 0.947 258 Q HN 0.596 nan 8.270 nan 0.000 0.462 259 K N 1.477 121.826 120.400 -0.085 0.000 2.138 259 K HA 0.122 4.440 4.320 -0.003 0.000 0.251 259 K C -2.325 174.261 176.600 -0.024 0.000 1.015 259 K CA -1.583 54.715 56.287 0.018 0.000 0.917 259 K CB 0.190 32.804 32.500 0.190 0.000 1.021 259 K HN -0.187 nan 8.250 nan 0.000 0.485 260 P HA 0.028 nan 4.420 nan 0.000 0.214 260 P C -0.786 176.512 177.300 -0.002 0.000 1.826 260 P CA -0.255 62.836 63.100 -0.015 0.000 0.977 260 P CB -0.064 31.642 31.700 0.010 0.000 1.930 261 V N -2.325 117.585 119.914 -0.006 0.000 3.229 261 V HA 1.015 5.133 4.120 -0.003 0.000 0.310 261 V C 0.160 176.233 176.094 -0.035 0.000 1.206 261 V CA -0.497 61.801 62.300 -0.004 0.000 1.051 261 V CB 1.089 32.928 31.823 0.025 0.000 1.183 261 V HN 0.546 nan 8.190 nan 0.000 0.466 262 G N 0.276 109.062 108.800 -0.025 0.000 2.617 262 G HA2 0.390 4.348 3.960 -0.003 0.000 0.686 262 G HA3 0.390 4.348 3.960 -0.003 0.000 0.686 262 G C -0.454 174.420 174.900 -0.044 0.000 1.214 262 G CA -0.149 44.929 45.100 -0.037 0.000 0.796 262 G HN 2.148 nan 8.290 nan 0.000 0.654 263 T N -2.411 112.124 114.554 -0.031 0.000 2.952 263 T HA 0.837 5.185 4.350 -0.003 0.000 0.286 263 T C -0.336 174.339 174.700 -0.040 0.000 1.024 263 T CA -0.579 61.503 62.100 -0.030 0.000 1.029 263 T CB 2.390 71.252 68.868 -0.010 0.000 1.094 263 T HN 1.593 nan 8.240 nan 0.000 0.515 264 V N 1.316 121.206 119.914 -0.039 0.000 2.612 264 V HA 0.462 4.580 4.120 -0.003 0.000 0.301 264 V C -0.253 175.829 176.094 -0.021 0.000 1.059 264 V CA -0.794 61.485 62.300 -0.035 0.000 0.886 264 V CB 2.144 33.927 31.823 -0.066 0.000 1.007 264 V HN 1.154 nan 8.190 nan 0.000 0.426 265 T N 5.995 120.545 114.554 -0.007 0.000 2.767 265 T HA 0.504 4.852 4.350 -0.003 0.000 0.284 265 T C -0.214 174.481 174.700 -0.008 0.000 0.973 265 T CA -0.220 61.878 62.100 -0.004 0.000 0.996 265 T CB 1.068 69.941 68.868 0.008 0.000 0.927 265 T HN 0.422 nan 8.240 nan 0.000 0.456 266 L N 4.610 125.827 121.223 -0.011 0.000 2.331 266 L HA 0.445 4.783 4.340 -0.003 0.000 0.278 266 L C 0.210 177.079 176.870 -0.000 0.000 1.106 266 L CA -0.300 54.534 54.840 -0.010 0.000 0.824 266 L CB 0.428 42.478 42.059 -0.014 0.000 1.142 266 L HN 0.492 nan 8.230 nan 0.000 0.443 267 R N 3.873 124.376 120.500 0.005 0.000 2.480 267 R HA 0.421 4.759 4.340 -0.003 0.000 0.306 267 R C -0.943 175.366 176.300 0.015 0.000 0.958 267 R CA -0.658 55.451 56.100 0.015 0.000 0.861 267 R CB 1.645 31.963 30.300 0.030 0.000 1.171 267 R HN 0.743 nan 8.270 nan 0.000 0.445 268 N N 1.512 120.219 118.700 0.012 0.000 3.664 268 N HA 0.265 5.003 4.740 -0.003 0.000 0.334 268 N C 0.630 176.146 175.510 0.010 0.000 1.536 268 N CA -0.229 52.828 53.050 0.011 0.000 0.649 268 N CB -0.535 37.955 38.487 0.006 0.000 3.017 268 N HN 0.291 nan 8.380 nan 0.000 0.574 269 A N 0.164 122.988 122.820 0.006 0.000 1.849 269 A HA -0.256 4.062 4.320 -0.003 0.000 0.217 269 A C 1.740 179.327 177.584 0.004 0.000 1.202 269 A CA 2.427 54.467 52.037 0.005 0.000 0.629 269 A CB -1.498 17.503 19.000 0.002 0.000 0.834 269 A HN 0.788 nan 8.150 nan 0.000 0.447 270 E N -0.632 119.570 120.200 0.002 0.000 2.041 270 E HA -0.061 4.287 4.350 -0.003 0.000 0.227 270 E C 1.309 177.911 176.600 0.003 0.000 1.039 270 E CA 2.372 58.773 56.400 0.002 0.000 0.904 270 E CB -0.519 29.182 29.700 0.000 0.000 0.808 270 E HN 0.613 nan 8.360 nan 0.000 0.510 271 G N -0.826 107.976 108.800 0.004 0.000 2.693 271 G HA2 0.045 4.003 3.960 -0.003 0.000 0.119 271 G HA3 0.045 4.003 3.960 -0.003 0.000 0.119 271 G C -0.606 174.298 174.900 0.007 0.000 1.063 271 G CA 0.080 45.183 45.100 0.006 0.000 1.405 271 G HN 0.217 nan 8.290 nan 0.000 0.626 272 E N 1.323 121.526 120.200 0.005 0.000 3.990 272 E HA 0.277 4.626 4.350 -0.003 0.000 0.246 272 E C -0.613 175.988 176.600 0.003 0.000 1.179 272 E CA -0.071 56.333 56.400 0.006 0.000 1.287 272 E CB 0.893 30.597 29.700 0.007 0.000 1.241 272 E HN 0.493 nan 8.360 nan 0.000 0.406 273 S N 0.580 116.280 115.700 0.000 0.000 2.404 273 S HA 0.301 4.770 4.470 -0.003 0.000 0.309 273 S C 0.371 174.968 174.600 -0.006 0.000 1.076 273 S CA -0.685 57.514 58.200 -0.003 0.000 1.095 273 S CB 0.988 64.185 63.200 -0.005 0.000 0.972 273 S HN 0.109 nan 8.310 nan 0.000 0.484 274 Q N 3.026 122.822 119.800 -0.006 0.000 2.286 274 Q HA 0.160 4.498 4.340 -0.003 0.000 0.290 274 Q C -0.223 175.769 176.000 -0.014 0.000 1.049 274 Q CA 0.373 56.170 55.803 -0.010 0.000 0.923 274 Q CB 0.427 29.160 28.738 -0.008 0.000 1.183 274 Q HN 0.679 nan 8.270 nan 0.000 0.383 275 L N 4.403 125.615 121.223 -0.020 0.000 2.395 275 L HA 0.308 4.646 4.340 -0.003 0.000 0.269 275 L C -1.933 174.924 176.870 -0.022 0.000 1.133 275 L CA -2.278 52.548 54.840 -0.022 0.000 0.812 275 L CB 0.118 42.159 42.059 -0.030 0.000 1.125 275 L HN 0.391 nan 8.230 nan 0.000 0.452 276 P HA 0.244 nan 4.420 nan 0.000 0.269 276 P C -0.812 176.474 177.300 -0.022 0.000 1.252 276 P CA 0.024 63.114 63.100 -0.017 0.000 0.780 276 P CB 0.335 32.027 31.700 -0.012 0.000 0.829 277 L N 2.607 123.814 121.223 -0.027 0.000 2.325 277 L HA 0.350 4.688 4.340 -0.003 0.000 0.279 277 L C 0.575 177.431 176.870 -0.024 0.000 1.054 277 L CA -0.493 54.327 54.840 -0.034 0.000 0.804 277 L CB 1.043 43.072 42.059 -0.050 0.000 1.200 277 L HN 0.242 nan 8.230 nan 0.000 0.436 278 D N 3.672 124.060 120.400 -0.021 0.000 2.485 278 D HA 0.223 4.861 4.640 -0.003 0.000 0.221 278 D C -2.131 174.161 176.300 -0.013 0.000 1.112 278 D CA -1.307 52.685 54.000 -0.013 0.000 0.911 278 D CB 0.764 41.560 40.800 -0.007 0.000 1.019 278 D HN 0.159 nan 8.370 nan 0.000 0.516 279 P HA 0.215 nan 4.420 nan 0.000 0.269 279 P C -1.207 176.097 177.300 0.006 0.000 1.263 279 P CA -0.322 62.773 63.100 -0.007 0.000 0.813 279 P CB 0.904 32.605 31.700 0.002 0.000 0.868 280 A N 3.645 126.465 122.820 -0.001 0.000 2.343 280 A HA 0.320 4.639 4.320 -0.003 0.000 0.316 280 A C 0.367 177.959 177.584 0.013 0.000 1.104 280 A CA -0.910 51.135 52.037 0.013 0.000 0.768 280 A CB 0.692 19.695 19.000 0.006 0.000 1.213 280 A HN 0.610 nan 8.150 nan 0.000 0.456 281 N N 2.015 120.751 118.700 0.061 0.000 2.131 281 N HA -0.090 4.648 4.740 -0.003 0.000 0.276 281 N C 0.320 175.835 175.510 0.008 0.000 1.295 281 N CA 0.005 53.115 53.050 0.101 0.000 0.818 281 N CB 0.312 38.925 38.487 0.211 0.000 1.049 281 N HN 0.498 nan 8.380 nan 0.000 0.484 282 L N 5.200 126.347 121.223 -0.127 0.000 2.093 282 L HA -0.129 4.209 4.340 -0.003 0.000 0.208 282 L C 1.536 178.201 176.870 -0.342 0.000 1.085 282 L CA 1.525 56.173 54.840 -0.320 0.000 0.755 282 L CB -0.835 40.899 42.059 -0.543 0.000 0.904 282 L HN 0.653 nan 8.230 nan 0.000 0.435 283 Y N -0.697 119.567 120.300 -0.061 0.000 2.314 283 Y HA -0.069 4.478 4.550 -0.003 0.000 0.294 283 Y C 2.461 178.331 175.900 -0.050 0.000 1.119 283 Y CA 0.548 58.609 58.100 -0.064 0.000 1.179 283 Y CB -0.407 38.031 38.460 -0.036 0.000 1.025 283 Y HN 0.188 nan 8.280 nan 0.000 0.541 284 E N -0.229 120.059 120.200 0.148 0.000 2.118 284 E HA -0.184 4.165 4.350 -0.003 0.000 0.195 284 E C 1.905 178.533 176.600 0.047 0.000 0.992 284 E CA 1.982 58.435 56.400 0.088 0.000 0.804 284 E CB -0.156 29.601 29.700 0.095 0.000 0.741 284 E HN 0.428 nan 8.360 nan 0.000 0.458 285 T N 0.609 115.169 114.554 0.011 0.000 2.732 285 T HA -0.093 4.255 4.350 -0.003 0.000 0.261 285 T C 2.007 176.694 174.700 -0.020 0.000 1.040 285 T CA 0.979 63.072 62.100 -0.011 0.000 1.145 285 T CB -0.376 68.465 68.868 -0.045 0.000 0.866 285 T HN 0.262 nan 8.240 nan 0.000 0.427 286 A N 2.243 125.028 122.820 -0.058 0.000 1.870 286 A HA -0.158 4.160 4.320 -0.003 0.000 0.219 286 A C 2.260 179.848 177.584 0.007 0.000 1.224 286 A CA 1.602 53.618 52.037 -0.034 0.000 0.650 286 A CB -1.088 17.874 19.000 -0.063 0.000 0.836 286 A HN 0.351 nan 8.150 nan 0.000 0.454 287 L N -1.091 120.106 121.223 -0.043 0.000 2.056 287 L HA -0.121 4.217 4.340 -0.003 0.000 0.207 287 L C 3.099 179.886 176.870 -0.138 0.000 1.078 287 L CA 2.054 56.799 54.840 -0.157 0.000 0.749 287 L CB -1.805 40.103 42.059 -0.251 0.000 0.901 287 L HN 0.503 nan 8.230 nan 0.000 0.433 288 A N -0.137 122.710 122.820 0.045 0.000 1.908 288 A HA -0.191 4.127 4.320 -0.003 0.000 0.218 288 A C 2.506 180.169 177.584 0.131 0.000 1.181 288 A CA 1.949 54.086 52.037 0.167 0.000 0.627 288 A CB -0.615 18.460 19.000 0.126 0.000 0.818 288 A HN 0.411 nan 8.150 nan 0.000 0.445 289 A N -1.556 121.311 122.820 0.078 0.000 1.930 289 A HA -0.000 4.318 4.320 -0.003 0.000 0.217 289 A C 2.016 179.637 177.584 0.061 0.000 1.175 289 A CA 1.505 53.579 52.037 0.062 0.000 0.627 289 A CB -0.666 18.356 19.000 0.037 0.000 0.815 289 A HN 0.563 nan 8.150 nan 0.000 0.443 290 F N 0.504 120.432 119.950 -0.037 0.000 2.069 290 F HA -0.207 4.318 4.527 -0.003 0.000 0.298 290 F C 2.322 178.134 175.800 0.019 0.000 1.113 290 F CA 2.285 60.274 58.000 -0.018 0.000 1.214 290 F CB -0.669 38.333 39.000 0.002 0.000 0.978 290 F HN 0.449 nan 8.300 nan 0.000 0.474 291 H N -1.346 117.957 119.070 0.388 0.000 2.390 291 H HA -0.174 4.380 4.556 -0.003 0.000 0.298 291 H C 2.381 177.753 175.328 0.072 0.000 1.106 291 H CA 1.445 57.640 56.048 0.244 0.000 1.297 291 H CB -0.302 29.591 29.762 0.218 0.000 1.375 291 H HN 0.199 nan 8.280 nan 0.000 0.509 292 S N 0.302 116.097 115.700 0.159 0.000 2.383 292 S HA -0.114 4.354 4.470 -0.003 0.000 0.227 292 S C 2.460 177.070 174.600 0.017 0.000 1.026 292 S CA 0.630 58.871 58.200 0.069 0.000 0.981 292 S CB -0.189 63.048 63.200 0.062 0.000 0.818 292 S HN 0.552 nan 8.310 nan 0.000 0.472 293 A N 1.827 124.595 122.820 -0.086 0.000 1.902 293 A HA -0.041 4.277 4.320 -0.003 0.000 0.217 293 A C 2.053 179.483 177.584 -0.257 0.000 1.181 293 A CA 1.139 53.055 52.037 -0.202 0.000 0.623 293 A CB -0.769 17.993 19.000 -0.395 0.000 0.818 293 A HN 0.477 nan 8.150 nan 0.000 0.443 294 I N -0.666 119.726 120.570 -0.296 0.000 2.264 294 I HA -0.256 3.912 4.170 -0.003 0.000 0.248 294 I C 2.173 178.229 176.117 -0.102 0.000 1.111 294 I CA 1.664 62.761 61.300 -0.339 0.000 1.382 294 I CB -0.341 37.586 38.000 -0.121 0.000 1.060 294 I HN 0.312 nan 8.210 nan 0.000 0.418 295 E N 0.272 120.467 120.200 -0.008 0.000 2.516 295 E HA -0.008 4.340 4.350 -0.003 0.000 0.199 295 E C 1.557 178.241 176.600 0.140 0.000 1.069 295 E CA 0.776 57.215 56.400 0.064 0.000 0.876 295 E CB 0.047 29.771 29.700 0.040 0.000 0.843 295 E HN 0.552 nan 8.360 nan 0.000 0.530 296 G N 0.396 109.233 108.800 0.061 0.000 2.284 296 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.247 296 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.247 296 G C 0.184 175.102 174.900 0.029 0.000 1.012 296 G CA 0.184 45.306 45.100 0.037 0.000 0.618 296 G HN 0.493 nan 8.290 nan 0.000 0.521 297 H N 2.072 121.126 119.070 -0.027 0.000 3.792 297 H HA 0.409 4.963 4.556 -0.003 0.000 0.229 297 H C 1.364 176.675 175.328 -0.027 0.000 1.632 297 H CA 1.128 57.166 56.048 -0.018 0.000 1.522 297 H CB -0.644 29.116 29.762 -0.003 0.000 1.822 297 H HN 1.314 nan 8.280 nan 0.000 0.672 298 G N 2.150 110.962 108.800 0.020 0.000 2.384 298 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.200 298 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.200 298 G C -1.099 173.781 174.900 -0.033 0.000 1.205 298 G CA -0.673 44.427 45.100 0.001 0.000 1.116 298 G HN 0.496 nan 8.290 nan 0.000 0.547 299 Q N 0.044 119.822 119.800 -0.038 0.000 2.683 299 Q HA 0.699 5.037 4.340 -0.003 0.000 0.302 299 Q C -2.794 173.150 176.000 -0.093 0.000 1.042 299 Q CA -1.845 53.912 55.803 -0.077 0.000 0.773 299 Q CB 2.226 30.942 28.738 -0.037 0.000 1.508 299 Q HN 0.603 nan 8.270 nan 0.000 0.459 300 P HA -0.077 nan 4.420 nan 0.000 0.272 300 P C 0.422 177.726 177.300 0.008 0.000 1.223 300 P CA 0.053 63.102 63.100 -0.083 0.000 0.784 300 P CB 1.120 32.781 31.700 -0.066 0.000 0.923 301 S N 1.588 117.306 115.700 0.030 0.000 2.380 301 S HA -0.123 4.345 4.470 -0.003 0.000 0.229 301 S C 0.864 175.464 174.600 -0.000 0.000 1.043 301 S CA 1.027 59.225 58.200 -0.003 0.000 1.038 301 S CB -0.757 62.416 63.200 -0.044 0.000 0.872 301 S HN 0.793 nan 8.310 nan 0.000 0.456 302 A N 0.899 123.749 122.820 0.050 0.000 2.393 302 A HA 0.675 4.993 4.320 -0.003 0.000 0.306 302 A C 0.114 177.779 177.584 0.135 0.000 1.050 302 A CA -0.225 51.868 52.037 0.093 0.000 0.724 302 A CB 1.609 20.686 19.000 0.129 0.000 1.248 302 A HN 0.582 nan 8.150 nan 0.000 0.424 303 T N -0.620 114.017 114.554 0.139 0.000 2.892 303 T HA 0.582 4.930 4.350 -0.003 0.000 0.280 303 T C 1.444 176.233 174.700 0.149 0.000 1.004 303 T CA 0.362 62.538 62.100 0.126 0.000 0.950 303 T CB 0.864 69.792 68.868 0.100 0.000 1.309 303 T HN 1.155 nan 8.240 nan 0.000 0.592 304 G N 0.119 108.994 108.800 0.125 0.000 2.459 304 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.217 304 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.217 304 G C 1.243 176.218 174.900 0.126 0.000 1.183 304 G CA 1.036 46.205 45.100 0.115 0.000 0.776 304 G HN 0.803 nan 8.290 nan 0.000 0.552 305 E N 0.907 121.186 120.200 0.133 0.000 2.058 305 E HA -0.087 4.261 4.350 -0.003 0.000 0.194 305 E C 2.243 179.019 176.600 0.292 0.000 0.997 305 E CA 1.268 57.768 56.400 0.166 0.000 0.801 305 E CB -0.201 29.609 29.700 0.184 0.000 0.746 305 E HN 0.281 nan 8.360 nan 0.000 0.450 306 D N -0.303 120.273 120.400 0.294 0.000 2.149 306 D HA -0.157 4.481 4.640 -0.003 0.000 0.194 306 D C 1.989 178.491 176.300 0.337 0.000 1.001 306 D CA 1.572 55.761 54.000 0.315 0.000 0.849 306 D CB -0.674 40.264 40.800 0.229 0.000 0.939 306 D HN 0.349 nan 8.370 nan 0.000 0.449 307 G N 0.309 109.280 108.800 0.285 0.000 2.408 307 G HA2 -0.164 3.795 3.960 -0.003 0.000 0.217 307 G HA3 -0.164 3.795 3.960 -0.003 0.000 0.217 307 G C 1.878 176.894 174.900 0.194 0.000 1.150 307 G CA 0.587 45.846 45.100 0.265 0.000 0.776 307 G HN 0.251 nan 8.290 nan 0.000 0.542 308 V N -0.524 119.465 119.914 0.126 0.000 2.427 308 V HA -0.146 3.972 4.120 -0.003 0.000 0.248 308 V C 2.369 178.469 176.094 0.010 0.000 1.051 308 V CA 1.520 63.830 62.300 0.017 0.000 1.048 308 V CB -0.576 31.194 31.823 -0.088 0.000 0.666 308 V HN 0.561 nan 8.190 nan 0.000 0.456 309 W N 0.882 122.213 121.300 0.050 0.000 2.353 309 W HA -0.252 4.406 4.660 -0.003 0.000 0.319 309 W C 3.085 179.612 176.519 0.014 0.000 1.207 309 W CA 2.117 59.478 57.345 0.027 0.000 1.291 309 W CB -0.532 28.947 29.460 0.032 0.000 1.159 309 W HN 0.344 nan 8.180 nan 0.000 0.478 310 S N 0.123 116.000 115.700 0.296 0.000 2.382 310 S HA -0.229 4.239 4.470 -0.003 0.000 0.228 310 S C 1.895 176.573 174.600 0.130 0.000 1.027 310 S CA 1.336 59.634 58.200 0.163 0.000 0.991 310 S CB -0.893 62.379 63.200 0.119 0.000 0.823 310 S HN 0.295 nan 8.310 nan 0.000 0.469 311 L N 1.398 122.702 121.223 0.135 0.000 2.017 311 L HA -0.069 4.269 4.340 -0.003 0.000 0.208 311 L C 3.081 179.972 176.870 0.035 0.000 1.073 311 L CA 1.814 56.698 54.840 0.072 0.000 0.745 311 L CB -1.405 40.688 42.059 0.058 0.000 0.894 311 L HN 0.514 nan 8.230 nan 0.000 0.432 312 A N -0.459 122.372 122.820 0.019 0.000 1.903 312 A HA -0.276 4.042 4.320 -0.003 0.000 0.219 312 A C 2.208 179.801 177.584 0.015 0.000 1.191 312 A CA 2.686 54.714 52.037 -0.015 0.000 0.638 312 A CB -1.135 17.810 19.000 -0.091 0.000 0.823 312 A HN 0.515 nan 8.150 nan 0.000 0.451 313 T N -0.247 114.337 114.554 0.051 0.000 2.652 313 T HA -0.093 4.255 4.350 -0.003 0.000 0.267 313 T C 2.016 176.697 174.700 -0.031 0.000 1.039 313 T CA 1.754 63.858 62.100 0.006 0.000 1.153 313 T CB -0.972 67.889 68.868 -0.011 0.000 0.863 313 T HN 0.636 nan 8.240 nan 0.000 0.428 314 G N 1.330 110.115 108.800 -0.026 0.000 2.476 314 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.218 314 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.218 314 G C 1.516 176.413 174.900 -0.006 0.000 1.164 314 G CA 0.674 45.754 45.100 -0.033 0.000 0.768 314 G HN 0.454 nan 8.290 nan 0.000 0.560 315 L N 0.459 121.685 121.223 0.004 0.000 2.156 315 L HA 0.020 4.358 4.340 -0.003 0.000 0.208 315 L C 3.395 180.272 176.870 0.011 0.000 1.095 315 L CA 0.793 55.638 54.840 0.008 0.000 0.770 315 L CB -0.368 41.692 42.059 0.002 0.000 0.914 315 L HN 0.326 nan 8.230 nan 0.000 0.439 316 A N -0.068 122.757 122.820 0.008 0.000 1.902 316 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 316 A C 2.320 179.926 177.584 0.037 0.000 1.181 316 A CA 1.622 53.669 52.037 0.016 0.000 0.623 316 A CB -0.774 18.233 19.000 0.011 0.000 0.818 316 A HN 0.179 nan 8.150 nan 0.000 0.443 317 V N -0.218 119.723 119.914 0.044 0.000 2.282 317 V HA -0.286 3.833 4.120 -0.003 0.000 0.249 317 V C 2.555 178.698 176.094 0.083 0.000 1.057 317 V CA 2.152 64.511 62.300 0.099 0.000 1.032 317 V CB -1.077 30.807 31.823 0.101 0.000 0.645 317 V HN 0.370 nan 8.190 nan 0.000 0.447 318 V N -0.287 119.659 119.914 0.053 0.000 2.287 318 V HA -0.351 3.767 4.120 -0.003 0.000 0.248 318 V C 2.459 178.577 176.094 0.039 0.000 1.053 318 V CA 2.570 64.897 62.300 0.046 0.000 1.027 318 V CB -0.696 31.148 31.823 0.034 0.000 0.646 318 V HN 0.538 nan 8.190 nan 0.000 0.447 319 K N -0.121 120.297 120.400 0.031 0.000 2.032 319 K HA -0.208 4.110 4.320 -0.003 0.000 0.209 319 K C 2.189 178.806 176.600 0.027 0.000 1.048 319 K CA 1.684 57.986 56.287 0.024 0.000 0.927 319 K CB -0.407 32.104 32.500 0.017 0.000 0.712 319 K HN 0.458 nan 8.250 nan 0.000 0.441 320 A N 0.698 123.539 122.820 0.035 0.000 1.877 320 A HA -0.092 4.227 4.320 -0.003 0.000 0.216 320 A C 2.304 179.907 177.584 0.032 0.000 1.186 320 A CA 1.864 53.921 52.037 0.034 0.000 0.620 320 A CB -0.864 18.164 19.000 0.047 0.000 0.822 320 A HN 0.453 nan 8.150 nan 0.000 0.443 321 A N -0.437 122.409 122.820 0.043 0.000 1.972 321 A HA 0.210 4.528 4.320 -0.003 0.000 0.219 321 A C 2.401 180.004 177.584 0.031 0.000 1.169 321 A CA 1.993 54.053 52.037 0.038 0.000 0.635 321 A CB -0.736 18.297 19.000 0.054 0.000 0.810 321 A HN 0.979 nan 8.150 nan 0.000 0.446 322 A N -0.796 122.042 122.820 0.030 0.000 1.935 322 A HA 0.059 4.377 4.320 -0.003 0.000 0.214 322 A C 2.372 179.967 177.584 0.020 0.000 1.178 322 A CA 2.121 54.174 52.037 0.026 0.000 0.640 322 A CB -0.789 18.226 19.000 0.026 0.000 0.825 322 A HN 0.683 nan 8.150 nan 0.000 0.447 323 T N -5.275 109.289 114.554 0.017 0.000 3.033 323 T HA 0.411 4.759 4.350 -0.003 0.000 0.248 323 T C 1.382 176.087 174.700 0.010 0.000 1.040 323 T CA 1.328 63.436 62.100 0.012 0.000 1.133 323 T CB 0.131 69.006 68.868 0.011 0.000 0.895 323 T HN 1.684 nan 8.240 nan 0.000 0.465 324 G N 0.937 109.743 108.800 0.010 0.000 2.135 324 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.183 324 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.183 324 G C -0.366 174.537 174.900 0.004 0.000 1.004 324 G CA -0.242 44.861 45.100 0.005 0.000 0.677 324 G HN 0.696 nan 8.290 nan 0.000 0.512 325 Q N -0.386 119.418 119.800 0.007 0.000 2.323 325 Q HA 0.660 4.998 4.340 -0.003 0.000 0.271 325 Q C 0.233 176.239 176.000 0.009 0.000 1.048 325 Q CA -0.316 55.490 55.803 0.006 0.000 0.792 325 Q CB 2.299 31.041 28.738 0.006 0.000 1.280 325 Q HN 0.918 nan 8.270 nan 0.000 0.441 326 A N 1.601 124.426 122.820 0.007 0.000 2.565 326 A HA 0.398 4.717 4.320 -0.003 0.000 0.237 326 A C -0.206 177.385 177.584 0.011 0.000 1.053 326 A CA 0.520 52.563 52.037 0.010 0.000 0.755 326 A CB 0.074 19.078 19.000 0.007 0.000 0.980 326 A HN 0.663 nan 8.150 nan 0.000 0.506 327 A N 3.017 125.846 122.820 0.015 0.000 2.318 327 A HA 0.608 4.926 4.320 -0.003 0.000 0.317 327 A C 0.005 177.594 177.584 0.008 0.000 1.159 327 A CA -0.638 51.406 52.037 0.012 0.000 0.799 327 A CB 0.487 19.497 19.000 0.017 0.000 1.194 327 A HN 0.930 nan 8.150 nan 0.000 0.479 328 E N 2.543 122.745 120.200 0.003 0.000 2.331 328 E HA 0.501 4.849 4.350 -0.003 0.000 0.272 328 E C -0.963 175.637 176.600 -0.001 0.000 1.036 328 E CA -0.465 55.936 56.400 0.002 0.000 0.864 328 E CB 1.075 30.776 29.700 0.002 0.000 1.035 328 E HN 0.518 nan 8.360 nan 0.000 0.408 329 I N 2.814 123.390 120.570 0.009 0.000 2.291 329 I HA 0.104 4.272 4.170 -0.003 0.000 0.292 329 I C -0.061 176.052 176.117 -0.007 0.000 1.064 329 I CA -0.121 61.189 61.300 0.016 0.000 1.269 329 I CB 0.407 38.447 38.000 0.067 0.000 1.418 329 I HN 0.492 nan 8.210 nan 0.000 0.485 330 E N 4.425 124.581 120.200 -0.073 0.000 2.235 330 E HA 0.155 4.504 4.350 -0.003 0.000 0.252 330 E C 0.307 176.765 176.600 -0.238 0.000 0.886 330 E CA -0.273 56.047 56.400 -0.134 0.000 0.767 330 E CB 2.102 31.754 29.700 -0.079 0.000 1.205 330 E HN 0.458 nan 8.360 nan 0.000 0.421 331 T N 1.626 115.909 114.554 -0.451 0.000 2.929 331 T HA -0.083 4.265 4.350 -0.003 0.000 0.271 331 T C 1.452 175.953 174.700 -0.331 0.000 1.085 331 T CA 1.609 63.355 62.100 -0.589 0.000 1.125 331 T CB -0.162 68.030 68.868 -1.128 0.000 0.874 331 T HN 0.916 nan 8.240 nan 0.000 0.494 332 G N 0.310 108.972 108.800 -0.231 0.000 2.220 332 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.269 332 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.269 332 G C 0.218 175.044 174.900 -0.122 0.000 0.977 332 G CA 0.408 45.423 45.100 -0.141 0.000 0.634 332 G HN 0.461 nan 8.290 nan 0.000 0.539 333 L N 0.000 121.128 121.223 -0.159 0.000 2.949 333 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 333 L CA 0.000 54.775 54.840 -0.109 0.000 0.813 333 L CB 0.000 41.985 42.059 -0.124 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502