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 1r2s_1_C DATA FIRST_RESID 2 DATA SEQUENCE PSRKFFVGGN WKMNGRKKNL GELITTLNAA KVPADTEVVC APPTAYIDFA DATA SEQUENCE RQKLDPKIAV AAQNCYKVTN GAFTGEISPG MIKDCGATWV VLGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALSEGL GVIACIGEKL DEREAGITEK VVFEQTKVIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGKTATPQQA QEVHEKLRGW LKSNVSDAVA DATA SEQUENCE QSTRIIYGGS VTGATCKELA SQPDVDGFLV GGASLKPEFV DIINAKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.320 177.300 0.033 0.000 1.155 2 P CA 0.000 63.116 63.100 0.027 0.000 0.800 2 P CB 0.000 31.715 31.700 0.025 0.000 0.726 3 S N 1.175 116.896 115.700 0.035 0.000 2.563 3 S HA 0.198 4.668 4.470 -0.001 0.000 0.269 3 S C 0.396 175.032 174.600 0.060 0.000 1.364 3 S CA -0.036 58.189 58.200 0.043 0.000 1.010 3 S CB 0.926 64.149 63.200 0.039 0.000 0.877 3 S HN 0.256 nan 8.310 nan 0.000 0.549 4 R N 1.532 122.075 120.500 0.071 0.000 2.221 4 R HA 0.271 4.611 4.340 -0.001 0.000 0.327 4 R C -0.070 176.305 176.300 0.126 0.000 1.033 4 R CA -0.593 55.562 56.100 0.091 0.000 0.887 4 R CB 0.670 31.023 30.300 0.087 0.000 1.057 4 R HN 0.646 nan 8.270 nan 0.000 0.455 5 K N 2.769 123.252 120.400 0.138 0.000 2.451 5 K HA -0.035 4.284 4.320 -0.001 0.000 0.280 5 K C -0.501 176.241 176.600 0.237 0.000 1.020 5 K CA -0.036 56.356 56.287 0.175 0.000 1.008 5 K CB 0.350 32.952 32.500 0.170 0.000 0.917 5 K HN 0.314 nan 8.250 nan 0.000 0.478 6 F N 5.070 125.063 119.950 0.071 0.000 2.538 6 F HA 0.180 4.706 4.527 -0.001 0.000 0.371 6 F C -0.637 175.234 175.800 0.117 0.000 1.087 6 F CA -0.049 57.987 58.000 0.060 0.000 1.250 6 F CB 0.208 39.214 39.000 0.011 0.000 1.110 6 F HN 0.413 nan 8.300 nan 0.000 0.570 7 F N 6.328 125.969 119.950 -0.515 0.000 2.493 7 F HA 0.615 5.141 4.527 -0.001 0.000 0.329 7 F C -1.515 173.993 175.800 -0.487 0.000 1.126 7 F CA -0.795 56.979 58.000 -0.377 0.000 0.937 7 F CB 1.215 40.058 39.000 -0.261 0.000 1.146 7 F HN 0.112 nan 8.300 nan 0.000 0.442 8 V N 5.649 125.148 119.914 -0.691 0.000 2.380 8 V HA 0.603 4.723 4.120 -0.001 0.000 0.286 8 V C 0.111 175.949 176.094 -0.427 0.000 1.015 8 V CA -0.667 61.397 62.300 -0.393 0.000 0.834 8 V CB 1.268 32.948 31.823 -0.238 0.000 1.009 8 V HN 0.949 nan 8.190 nan 0.000 0.428 9 G N 2.593 111.261 108.800 -0.220 0.000 2.379 9 G HA2 0.618 4.577 3.960 -0.001 0.000 0.327 9 G HA3 0.618 4.577 3.960 -0.001 0.000 0.327 9 G C -0.037 174.928 174.900 0.109 0.000 1.145 9 G CA -0.509 44.512 45.100 -0.133 0.000 0.905 9 G HN 0.942 nan 8.290 nan 0.000 0.466 10 G N 0.778 109.582 108.800 0.006 0.000 2.384 10 G HA2 0.378 4.337 3.960 -0.001 0.000 0.316 10 G HA3 0.378 4.337 3.960 -0.001 0.000 0.316 10 G C -0.515 174.269 174.900 -0.192 0.000 1.160 10 G CA -0.600 44.402 45.100 -0.164 0.000 0.936 10 G HN 0.529 nan 8.290 nan 0.000 0.455 11 N N 2.554 121.225 118.700 -0.048 0.000 2.500 11 N HA 0.121 4.861 4.740 -0.001 0.000 0.236 11 N C 0.662 176.231 175.510 0.099 0.000 1.022 11 N CA -1.115 51.904 53.050 -0.053 0.000 0.935 11 N CB 0.464 38.932 38.487 -0.032 0.000 1.147 11 N HN 0.510 nan 8.380 nan 0.000 0.512 12 W N 3.726 124.959 121.300 -0.112 0.000 2.611 12 W HA 0.046 4.705 4.660 -0.001 0.000 0.251 12 W C 1.131 177.611 176.519 -0.065 0.000 1.265 12 W CA -0.239 57.048 57.345 -0.096 0.000 1.295 12 W CB -0.702 28.713 29.460 -0.075 0.000 1.129 12 W HN 0.528 nan 8.180 nan 0.000 0.630 13 K N -1.132 119.337 120.400 0.116 0.000 2.086 13 K HA -0.339 3.980 4.320 -0.001 0.000 0.169 13 K C 0.494 177.146 176.600 0.087 0.000 1.526 13 K CA 1.502 57.816 56.287 0.045 0.000 0.602 13 K CB -1.521 30.992 32.500 0.021 0.000 0.605 13 K HN 0.043 nan 8.250 nan 0.000 0.921 14 M N 2.519 122.160 119.600 0.068 0.000 3.428 14 M HA 0.144 4.624 4.480 -0.001 0.000 0.229 14 M C -1.288 175.057 176.300 0.075 0.000 1.299 14 M CA -0.064 55.281 55.300 0.076 0.000 1.405 14 M CB -0.190 32.446 32.600 0.060 0.000 1.119 14 M HN 0.285 nan 8.290 nan 0.000 0.613 15 N N 1.580 120.336 118.700 0.094 0.000 2.287 15 N HA 0.744 5.484 4.740 -0.001 0.000 0.289 15 N C -0.847 174.679 175.510 0.028 0.000 1.066 15 N CA -0.152 52.922 53.050 0.042 0.000 0.841 15 N CB 2.322 40.807 38.487 -0.003 0.000 1.599 15 N HN 0.658 nan 8.380 nan 0.000 0.476 16 G N 1.257 110.043 108.800 -0.023 0.000 2.640 16 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.686 16 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.686 16 G C -1.293 173.536 174.900 -0.119 0.000 1.229 16 G CA -0.909 44.123 45.100 -0.114 0.000 0.796 16 G HN 0.418 nan 8.290 nan 0.000 0.654 17 R N 0.526 120.898 120.500 -0.214 0.000 2.923 17 R HA 0.545 4.884 4.340 -0.001 0.000 0.252 17 R C 1.410 177.410 176.300 -0.500 0.000 1.130 17 R CA -0.926 55.011 56.100 -0.272 0.000 1.043 17 R CB 0.797 31.027 30.300 -0.117 0.000 1.205 17 R HN 0.613 nan 8.270 nan 0.000 0.495 18 K N 0.967 121.033 120.400 -0.558 0.000 2.211 18 K HA -0.159 4.161 4.320 -0.001 0.000 0.204 18 K C 1.737 178.180 176.600 -0.263 0.000 1.047 18 K CA 1.533 57.410 56.287 -0.683 0.000 0.935 18 K CB 0.163 32.305 32.500 -0.597 0.000 0.728 18 K HN 0.287 nan 8.250 nan 0.000 0.452 19 K N 0.884 121.182 120.400 -0.170 0.000 1.980 19 K HA -0.114 4.205 4.320 -0.001 0.000 0.208 19 K C 1.713 178.268 176.600 -0.075 0.000 1.043 19 K CA 1.609 57.850 56.287 -0.077 0.000 0.938 19 K CB -0.045 32.416 32.500 -0.066 0.000 0.724 19 K HN 0.196 nan 8.250 nan 0.000 0.438 20 N N 1.146 119.775 118.700 -0.119 0.000 2.459 20 N HA -0.140 4.599 4.740 -0.001 0.000 0.181 20 N C 1.719 177.128 175.510 -0.168 0.000 1.046 20 N CA 0.937 53.910 53.050 -0.128 0.000 0.904 20 N CB -0.428 37.977 38.487 -0.136 0.000 0.964 20 N HN 0.251 nan 8.380 nan 0.000 0.444 21 L N -0.217 120.896 121.223 -0.185 0.000 2.240 21 L HA 0.152 4.491 4.340 -0.001 0.000 0.211 21 L C 2.453 179.322 176.870 -0.001 0.000 1.106 21 L CA 0.920 55.646 54.840 -0.190 0.000 0.793 21 L CB -0.565 41.382 42.059 -0.186 0.000 0.927 21 L HN 0.288 nan 8.230 nan 0.000 0.446 22 G N -0.232 108.629 108.800 0.102 0.000 2.422 22 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 22 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 22 G C 1.415 176.326 174.900 0.018 0.000 1.140 22 G CA 0.322 45.494 45.100 0.120 0.000 0.775 22 G HN 0.372 nan 8.290 nan 0.000 0.545 23 E N -0.399 119.790 120.200 -0.018 0.000 2.046 23 E HA -0.036 4.313 4.350 -0.001 0.000 0.190 23 E C 2.343 178.912 176.600 -0.053 0.000 0.982 23 E CA 0.523 56.902 56.400 -0.035 0.000 0.800 23 E CB -0.192 29.479 29.700 -0.048 0.000 0.756 23 E HN 0.289 nan 8.360 nan 0.000 0.449 24 L N 1.373 122.531 121.223 -0.108 0.000 2.043 24 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 24 L C 2.003 178.843 176.870 -0.050 0.000 1.075 24 L CA 1.609 56.366 54.840 -0.139 0.000 0.752 24 L CB -0.271 41.587 42.059 -0.335 0.000 0.891 24 L HN 0.150 nan 8.230 nan 0.000 0.432 25 I N -1.399 119.161 120.570 -0.017 0.000 2.315 25 I HA -0.281 3.888 4.170 -0.001 0.000 0.248 25 I C 2.187 178.322 176.117 0.029 0.000 1.117 25 I CA 1.530 62.858 61.300 0.047 0.000 1.404 25 I CB -0.527 37.497 38.000 0.040 0.000 1.071 25 I HN 0.258 nan 8.210 nan 0.000 0.419 26 T N -0.071 114.487 114.554 0.007 0.000 2.788 26 T HA -0.168 4.181 4.350 -0.001 0.000 0.268 26 T C 1.908 176.618 174.700 0.017 0.000 1.044 26 T CA 1.946 64.050 62.100 0.007 0.000 1.139 26 T CB -0.240 68.628 68.868 -0.000 0.000 0.867 26 T HN 0.355 nan 8.240 nan 0.000 0.454 27 T N 2.350 116.914 114.554 0.017 0.000 2.708 27 T HA 0.022 4.371 4.350 -0.001 0.000 0.266 27 T C 1.960 176.692 174.700 0.054 0.000 1.037 27 T CA 0.979 63.096 62.100 0.028 0.000 1.146 27 T CB -0.438 68.442 68.868 0.020 0.000 0.865 27 T HN 0.274 nan 8.240 nan 0.000 0.435 28 L N 1.085 122.357 121.223 0.081 0.000 2.046 28 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 28 L C 2.526 179.443 176.870 0.079 0.000 1.077 28 L CA 0.981 55.890 54.840 0.115 0.000 0.747 28 L CB -0.720 41.445 42.059 0.176 0.000 0.896 28 L HN 0.165 nan 8.230 nan 0.000 0.432 29 N N 0.399 119.133 118.700 0.057 0.000 2.205 29 N HA -0.166 4.574 4.740 -0.001 0.000 0.186 29 N C 1.809 177.338 175.510 0.031 0.000 1.015 29 N CA 1.536 54.609 53.050 0.038 0.000 0.862 29 N CB -0.248 38.252 38.487 0.023 0.000 0.986 29 N HN 0.362 nan 8.380 nan 0.000 0.429 30 A N 0.299 123.137 122.820 0.030 0.000 1.970 30 A HA 0.335 4.655 4.320 -0.001 0.000 0.216 30 A C 1.156 178.755 177.584 0.025 0.000 1.170 30 A CA 0.653 52.703 52.037 0.023 0.000 0.645 30 A CB -0.575 18.436 19.000 0.019 0.000 0.816 30 A HN 0.286 nan 8.150 nan 0.000 0.447 31 A N 0.463 123.302 122.820 0.033 0.000 2.511 31 A HA 0.361 4.681 4.320 -0.001 0.000 0.242 31 A C 0.506 178.104 177.584 0.023 0.000 1.069 31 A CA -0.136 51.918 52.037 0.029 0.000 0.763 31 A CB 0.043 19.067 19.000 0.039 0.000 1.001 31 A HN 0.350 nan 8.150 nan 0.000 0.498 32 K N 2.668 123.077 120.400 0.015 0.000 2.258 32 K HA 0.390 4.709 4.320 -0.001 0.000 0.284 32 K C -1.115 175.491 176.600 0.010 0.000 1.051 32 K CA -0.235 56.060 56.287 0.012 0.000 0.923 32 K CB 0.705 33.210 32.500 0.009 0.000 1.046 32 K HN 0.423 nan 8.250 nan 0.000 0.474 33 V N 7.503 127.426 119.914 0.014 0.000 2.364 33 V HA 0.174 4.294 4.120 -0.001 0.000 0.272 33 V C -1.913 174.191 176.094 0.017 0.000 1.036 33 V CA -1.754 60.554 62.300 0.013 0.000 0.880 33 V CB 0.845 32.679 31.823 0.018 0.000 0.991 33 V HN 0.803 nan 8.190 nan 0.000 0.460 34 P HA 0.054 nan 4.420 nan 0.000 0.266 34 P C 0.846 178.163 177.300 0.029 0.000 1.186 34 P CA 0.180 63.290 63.100 0.017 0.000 0.767 34 P CB 0.663 32.371 31.700 0.012 0.000 0.820 35 A N 2.517 125.352 122.820 0.024 0.000 1.873 35 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 35 A C 1.049 178.661 177.584 0.048 0.000 1.193 35 A CA 1.817 53.873 52.037 0.032 0.000 0.629 35 A CB -0.924 18.090 19.000 0.024 0.000 0.826 35 A HN 0.546 nan 8.150 nan 0.000 0.447 36 D N 0.392 120.823 120.400 0.052 0.000 3.072 36 D HA 0.280 4.919 4.640 -0.001 0.000 0.250 36 D C -0.738 175.638 176.300 0.126 0.000 1.304 36 D CA 0.358 54.406 54.000 0.079 0.000 0.861 36 D CB 0.061 40.900 40.800 0.065 0.000 1.062 36 D HN 0.208 nan 8.370 nan 0.000 0.481 37 T N -0.114 114.511 114.554 0.118 0.000 2.928 37 T HA 0.286 4.636 4.350 -0.001 0.000 0.296 37 T C -0.318 174.427 174.700 0.075 0.000 1.000 37 T CA -0.729 61.460 62.100 0.148 0.000 0.989 37 T CB 2.481 71.444 68.868 0.158 0.000 1.005 37 T HN -0.041 nan 8.240 nan 0.000 0.442 38 E N 2.425 122.650 120.200 0.042 0.000 2.109 38 E HA 0.522 4.871 4.350 -0.001 0.000 0.278 38 E C -1.085 175.337 176.600 -0.296 0.000 0.954 38 E CA -0.573 55.803 56.400 -0.041 0.000 0.779 38 E CB 0.815 30.587 29.700 0.119 0.000 1.093 38 E HN 0.322 nan 8.360 nan 0.000 0.401 39 V N 5.225 125.008 119.914 -0.219 0.000 2.417 39 V HA 0.377 4.497 4.120 -0.001 0.000 0.291 39 V C -0.406 175.530 176.094 -0.263 0.000 1.024 39 V CA -0.681 61.473 62.300 -0.244 0.000 0.861 39 V CB 1.626 33.405 31.823 -0.073 0.000 0.985 39 V HN 0.454 nan 8.190 nan 0.000 0.436 40 V N 3.842 123.528 119.914 -0.379 0.000 2.656 40 V HA 0.497 4.616 4.120 -0.001 0.000 0.307 40 V C -0.422 175.528 176.094 -0.240 0.000 1.051 40 V CA -0.472 61.626 62.300 -0.337 0.000 0.893 40 V CB 2.085 33.563 31.823 -0.576 0.000 0.999 40 V HN 0.956 nan 8.190 nan 0.000 0.426 41 C N 3.442 122.582 119.300 -0.267 0.000 2.456 41 C HA 0.875 5.334 4.460 -0.001 0.000 0.325 41 C C 0.476 175.102 174.990 -0.607 0.000 1.217 41 C CA -0.649 58.069 59.018 -0.501 0.000 1.687 41 C CB 1.101 28.499 27.740 -0.569 0.000 2.270 41 C HN 0.997 nan 8.230 nan 0.000 0.499 42 A N 5.188 127.539 122.820 -0.781 0.000 2.431 42 A HA 0.715 5.035 4.320 -0.001 0.000 0.318 42 A C -2.698 174.522 177.584 -0.607 0.000 1.330 42 A CA -1.073 50.645 52.037 -0.532 0.000 0.804 42 A CB 0.300 19.138 19.000 -0.270 0.000 1.135 42 A HN 0.668 nan 8.150 nan 0.000 0.483 43 P HA 0.392 nan 4.420 nan 0.000 0.276 43 P C -2.816 174.551 177.300 0.112 0.000 1.244 43 P CA -1.669 61.386 63.100 -0.074 0.000 0.801 43 P CB 0.001 31.732 31.700 0.052 0.000 1.006 44 P HA -0.009 nan 4.420 nan 0.000 0.267 44 P C 1.113 178.467 177.300 0.091 0.000 1.201 44 P CA 0.527 63.733 63.100 0.176 0.000 0.775 44 P CB -0.227 31.637 31.700 0.273 0.000 0.854 45 T N 1.421 115.973 114.554 -0.004 0.000 2.746 45 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 45 T C 1.798 176.450 174.700 -0.080 0.000 1.039 45 T CA 1.917 63.997 62.100 -0.034 0.000 1.142 45 T CB -0.765 68.072 68.868 -0.052 0.000 0.866 45 T HN 0.482 nan 8.240 nan 0.000 0.444 46 A N 0.499 123.195 122.820 -0.207 0.000 2.042 46 A HA -0.149 4.170 4.320 -0.001 0.000 0.222 46 A C 1.472 178.835 177.584 -0.369 0.000 1.167 46 A CA 1.565 53.373 52.037 -0.383 0.000 0.649 46 A CB -0.759 17.848 19.000 -0.654 0.000 0.809 46 A HN 0.678 nan 8.150 nan 0.000 0.457 47 Y N -1.679 118.661 120.300 0.067 0.000 2.531 47 Y HA 0.363 4.912 4.550 -0.001 0.000 0.249 47 Y C 1.557 177.570 175.900 0.189 0.000 1.168 47 Y CA -1.029 57.159 58.100 0.147 0.000 1.226 47 Y CB -0.390 38.181 38.460 0.184 0.000 1.177 47 Y HN 0.177 nan 8.280 nan 0.000 0.527 48 I N 0.139 120.829 120.570 0.199 0.000 2.118 48 I HA -0.347 3.823 4.170 -0.001 0.000 0.241 48 I C 2.327 178.528 176.117 0.140 0.000 1.070 48 I CA 1.855 63.231 61.300 0.126 0.000 1.327 48 I CB -0.080 37.956 38.000 0.059 0.000 1.034 48 I HN 0.168 nan 8.210 nan 0.000 0.405 49 D N 0.494 120.983 120.400 0.148 0.000 2.092 49 D HA -0.261 4.378 4.640 -0.001 0.000 0.193 49 D C 2.046 178.457 176.300 0.184 0.000 0.994 49 D CA 1.403 55.485 54.000 0.136 0.000 0.828 49 D CB -0.275 40.599 40.800 0.124 0.000 0.963 49 D HN 0.294 nan 8.370 nan 0.000 0.450 50 F N 1.040 121.061 119.950 0.118 0.000 2.154 50 F HA -0.205 4.321 4.527 -0.001 0.000 0.301 50 F C 2.042 177.907 175.800 0.108 0.000 1.087 50 F CA 2.031 60.106 58.000 0.125 0.000 1.274 50 F CB -0.344 38.774 39.000 0.197 0.000 1.009 50 F HN 0.001 nan 8.300 nan 0.000 0.485 51 A N 0.296 123.201 122.820 0.142 0.000 1.898 51 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 51 A C 2.176 179.728 177.584 -0.053 0.000 1.181 51 A CA 1.589 53.644 52.037 0.030 0.000 0.620 51 A CB -0.720 18.369 19.000 0.148 0.000 0.819 51 A HN 0.408 nan 8.150 nan 0.000 0.442 52 R N -0.056 120.436 120.500 -0.013 0.000 2.115 52 R HA -0.062 4.277 4.340 -0.001 0.000 0.230 52 R C 2.097 178.371 176.300 -0.044 0.000 1.111 52 R CA 1.859 57.948 56.100 -0.018 0.000 0.976 52 R CB -0.534 29.771 30.300 0.009 0.000 0.870 52 R HN 0.659 nan 8.270 nan 0.000 0.445 53 Q N -0.460 119.297 119.800 -0.072 0.000 2.172 53 Q HA -0.041 4.298 4.340 -0.001 0.000 0.200 53 Q C 1.348 177.272 176.000 -0.126 0.000 0.964 53 Q CA 1.300 57.053 55.803 -0.083 0.000 0.855 53 Q CB 0.237 28.933 28.738 -0.070 0.000 0.918 53 Q HN 0.186 nan 8.270 nan 0.000 0.444 54 K N -0.268 120.003 120.400 -0.216 0.000 2.334 54 K HA 0.139 4.458 4.320 -0.001 0.000 0.195 54 K C 0.366 176.902 176.600 -0.108 0.000 1.045 54 K CA 0.134 56.297 56.287 -0.207 0.000 1.004 54 K CB 0.480 32.754 32.500 -0.376 0.000 0.837 54 K HN 0.176 nan 8.250 nan 0.000 0.510 55 L N 2.533 123.710 121.223 -0.077 0.000 2.380 55 L HA 0.067 4.407 4.340 -0.001 0.000 0.273 55 L C 0.107 176.972 176.870 -0.007 0.000 1.138 55 L CA -0.362 54.468 54.840 -0.017 0.000 0.832 55 L CB 0.551 42.612 42.059 0.004 0.000 1.124 55 L HN 0.024 nan 8.230 nan 0.000 0.454 56 D N 4.453 124.858 120.400 0.008 0.000 2.525 56 D HA -0.012 4.628 4.640 -0.001 0.000 0.235 56 D C -1.540 174.771 176.300 0.018 0.000 1.137 56 D CA -0.593 53.414 54.000 0.013 0.000 0.868 56 D CB 1.036 41.849 40.800 0.021 0.000 1.180 56 D HN 0.266 nan 8.370 nan 0.000 0.465 57 P HA -0.153 nan 4.420 nan 0.000 0.226 57 P C 0.601 177.921 177.300 0.034 0.000 1.146 57 P CA 1.160 64.275 63.100 0.024 0.000 0.773 57 P CB 0.013 31.725 31.700 0.021 0.000 0.772 58 K N -0.804 119.616 120.400 0.033 0.000 2.365 58 K HA 0.004 4.323 4.320 -0.001 0.000 0.199 58 K C 0.575 177.199 176.600 0.040 0.000 1.045 58 K CA 0.773 57.082 56.287 0.038 0.000 0.962 58 K CB -0.264 32.256 32.500 0.033 0.000 0.759 58 K HN 0.144 nan 8.250 nan 0.000 0.469 59 I N 1.713 122.306 120.570 0.038 0.000 2.377 59 I HA 0.294 4.464 4.170 -0.001 0.000 0.293 59 I C -0.227 175.911 176.117 0.033 0.000 0.987 59 I CA -1.173 60.145 61.300 0.031 0.000 1.185 59 I CB 1.837 39.862 38.000 0.042 0.000 1.341 59 I HN 0.100 nan 8.210 nan 0.000 0.455 60 A N 6.133 128.974 122.820 0.034 0.000 2.302 60 A HA 0.736 5.056 4.320 -0.001 0.000 0.285 60 A C -0.441 177.154 177.584 0.018 0.000 1.105 60 A CA -0.415 51.674 52.037 0.086 0.000 0.816 60 A CB 0.899 20.039 19.000 0.233 0.000 1.067 60 A HN 0.467 nan 8.150 nan 0.000 0.489 61 V N 0.730 120.678 119.914 0.057 0.000 2.459 61 V HA 0.687 4.806 4.120 -0.001 0.000 0.295 61 V C 0.407 176.539 176.094 0.064 0.000 1.029 61 V CA -0.181 62.109 62.300 -0.016 0.000 0.874 61 V CB 1.246 33.054 31.823 -0.025 0.000 0.985 61 V HN 1.214 nan 8.190 nan 0.000 0.438 62 A N 3.345 126.161 122.820 -0.007 0.000 2.365 62 A HA 0.945 5.264 4.320 -0.001 0.000 0.318 62 A C 0.049 177.628 177.584 -0.007 0.000 1.091 62 A CA -0.338 51.739 52.037 0.066 0.000 0.763 62 A CB 1.497 20.534 19.000 0.063 0.000 1.248 62 A HN 1.302 nan 8.150 nan 0.000 0.442 63 A N 0.642 123.480 122.820 0.029 0.000 2.351 63 A HA 0.475 4.794 4.320 -0.001 0.000 0.257 63 A C 0.594 178.173 177.584 -0.009 0.000 1.087 63 A CA -0.250 51.788 52.037 0.002 0.000 0.798 63 A CB 0.172 19.181 19.000 0.014 0.000 1.033 63 A HN 0.883 nan 8.150 nan 0.000 0.488 64 Q N -0.209 119.572 119.800 -0.031 0.000 2.425 64 Q HA 0.075 4.414 4.340 -0.001 0.000 0.204 64 Q C -0.219 175.763 176.000 -0.031 0.000 0.933 64 Q CA 0.397 56.172 55.803 -0.047 0.000 0.939 64 Q CB 0.149 28.845 28.738 -0.071 0.000 1.044 64 Q HN 0.696 nan 8.270 nan 0.000 0.513 65 N N -0.923 117.768 118.700 -0.014 0.000 4.046 65 N HA 0.203 4.942 4.740 -0.001 0.000 0.217 65 N C -1.982 173.534 175.510 0.009 0.000 1.317 65 N CA -0.484 52.564 53.050 -0.004 0.000 0.871 65 N CB 1.042 39.511 38.487 -0.030 0.000 1.461 65 N HN 0.123 nan 8.380 nan 0.000 0.489 66 C N -0.925 118.392 119.300 0.028 0.000 3.295 66 C HA 0.711 5.170 4.460 -0.001 0.000 0.341 66 C C -0.818 174.232 174.990 0.100 0.000 1.418 66 C CA -0.985 58.066 59.018 0.055 0.000 1.240 66 C CB 0.235 28.007 27.740 0.053 0.000 1.562 66 C HN 0.698 nan 8.230 nan 0.000 0.457 67 Y N 1.713 121.971 120.300 -0.071 0.000 2.486 67 Y HA 0.600 5.150 4.550 -0.001 0.000 0.356 67 Y C 1.570 177.389 175.900 -0.136 0.000 1.330 67 Y CA -0.185 57.828 58.100 -0.147 0.000 1.557 67 Y CB 0.963 39.279 38.460 -0.241 0.000 1.647 67 Y HN 0.850 nan 8.280 nan 0.000 0.585 68 K N 0.234 120.104 120.400 -0.882 0.000 2.387 68 K HA 0.421 4.741 4.320 -0.001 0.000 0.203 68 K C -0.987 175.066 176.600 -0.912 0.000 1.030 68 K CA 0.229 56.077 56.287 -0.732 0.000 1.099 68 K CB 0.066 32.097 32.500 -0.781 0.000 0.863 68 K HN 0.253 nan 8.250 nan 0.000 0.529 69 V N -3.338 116.103 119.914 -0.789 0.000 3.102 69 V HA 0.371 4.490 4.120 -0.001 0.000 0.312 69 V C 0.849 176.740 176.094 -0.337 0.000 1.135 69 V CA -0.754 61.136 62.300 -0.684 0.000 1.022 69 V CB 1.582 33.246 31.823 -0.264 0.000 1.056 69 V HN 0.040 nan 8.190 nan 0.000 0.436 70 T N 0.864 115.363 114.554 -0.091 0.000 3.014 70 T HA 0.225 4.575 4.350 -0.001 0.000 0.263 70 T C 0.592 175.358 174.700 0.111 0.000 1.078 70 T CA 0.973 63.161 62.100 0.147 0.000 1.135 70 T CB -0.635 68.347 68.868 0.190 0.000 0.895 70 T HN 0.786 nan 8.240 nan 0.000 0.480 71 N N -0.885 117.878 118.700 0.104 0.000 2.710 71 N HA 0.584 5.323 4.740 -0.001 0.000 0.257 71 N C -0.602 175.021 175.510 0.188 0.000 1.327 71 N CA 0.065 53.189 53.050 0.123 0.000 0.861 71 N CB 1.870 40.406 38.487 0.082 0.000 1.532 71 N HN 0.413 nan 8.380 nan 0.000 0.499 72 G N -0.735 108.184 108.800 0.198 0.000 2.359 72 G HA2 0.433 4.392 3.960 -0.001 0.000 0.293 72 G HA3 0.433 4.392 3.960 -0.001 0.000 0.293 72 G C -1.666 173.249 174.900 0.025 0.000 1.300 72 G CA -0.170 45.043 45.100 0.189 0.000 0.888 72 G HN 0.584 nan 8.290 nan 0.000 0.541 73 A N 0.023 122.609 122.820 -0.390 0.000 3.056 73 A HA 0.683 5.002 4.320 -0.001 0.000 0.274 73 A C -0.731 176.252 177.584 -1.001 0.000 1.661 73 A CA -0.076 51.629 52.037 -0.553 0.000 1.363 73 A CB -1.174 17.556 19.000 -0.451 0.000 1.139 73 A HN 0.938 nan 8.150 nan 0.000 0.598 74 F N 0.886 120.773 119.950 -0.104 0.000 2.769 74 F HA 0.203 4.730 4.527 -0.001 0.000 0.358 74 F C 0.902 176.600 175.800 -0.170 0.000 1.285 74 F CA -0.593 57.287 58.000 -0.199 0.000 1.199 74 F CB 1.062 39.836 39.000 -0.377 0.000 1.558 74 F HN 0.322 nan 8.300 nan 0.000 0.583 75 T N -1.085 113.440 114.554 -0.049 0.000 2.888 75 T HA 0.446 4.795 4.350 -0.001 0.000 0.301 75 T C 1.189 175.860 174.700 -0.047 0.000 1.001 75 T CA 0.762 62.835 62.100 -0.044 0.000 1.147 75 T CB 1.209 70.043 68.868 -0.056 0.000 0.931 75 T HN 1.246 nan 8.240 nan 0.000 0.541 76 G N 2.597 111.369 108.800 -0.046 0.000 2.175 76 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.244 76 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.244 76 G C -0.051 174.806 174.900 -0.072 0.000 0.982 76 G CA 0.103 45.166 45.100 -0.061 0.000 0.641 76 G HN 0.826 nan 8.290 nan 0.000 0.527 77 E N 0.008 120.171 120.200 -0.062 0.000 2.239 77 E HA 0.767 5.117 4.350 -0.001 0.000 0.261 77 E C 0.604 177.198 176.600 -0.011 0.000 1.016 77 E CA -0.328 56.032 56.400 -0.067 0.000 0.882 77 E CB 1.934 31.542 29.700 -0.153 0.000 1.190 77 E HN 0.878 nan 8.360 nan 0.000 0.415 78 I N -2.526 118.052 120.570 0.013 0.000 2.865 78 I HA 0.540 4.709 4.170 -0.001 0.000 0.302 78 I C -0.232 175.927 176.117 0.070 0.000 1.140 78 I CA -0.875 60.447 61.300 0.035 0.000 1.021 78 I CB 2.270 40.279 38.000 0.014 0.000 1.233 78 I HN 0.370 nan 8.210 nan 0.000 0.427 79 S N 2.667 118.414 115.700 0.079 0.000 2.651 79 S HA 0.633 5.102 4.470 -0.001 0.000 0.291 79 S C -2.165 172.481 174.600 0.078 0.000 1.141 79 S CA -1.370 56.894 58.200 0.108 0.000 1.027 79 S CB 1.613 64.893 63.200 0.134 0.000 1.043 79 S HN 0.588 nan 8.310 nan 0.000 0.530 80 P HA 0.022 nan 4.420 nan 0.000 0.216 80 P C 1.664 178.956 177.300 -0.012 0.000 1.150 80 P CA 1.590 64.691 63.100 0.001 0.000 0.837 80 P CB -0.407 31.241 31.700 -0.086 0.000 0.786 81 G N -0.964 107.842 108.800 0.009 0.000 2.448 81 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.219 81 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.219 81 G C 1.398 176.305 174.900 0.011 0.000 1.127 81 G CA 0.720 45.822 45.100 0.004 0.000 0.766 81 G HN 0.228 nan 8.290 nan 0.000 0.552 82 M N -0.241 119.374 119.600 0.024 0.000 2.193 82 M HA 0.141 4.620 4.480 -0.001 0.000 0.265 82 M C 2.540 178.849 176.300 0.015 0.000 1.071 82 M CA 0.888 56.201 55.300 0.022 0.000 1.140 82 M CB -0.347 32.270 32.600 0.029 0.000 1.369 82 M HN 0.164 nan 8.290 nan 0.000 0.423 83 I N 0.471 121.048 120.570 0.013 0.000 2.127 83 I HA -0.331 3.838 4.170 -0.001 0.000 0.241 83 I C 2.561 178.679 176.117 0.002 0.000 1.075 83 I CA 1.539 62.845 61.300 0.010 0.000 1.334 83 I CB -0.530 37.476 38.000 0.009 0.000 1.040 83 I HN 0.280 nan 8.210 nan 0.000 0.405 84 K N 0.483 120.875 120.400 -0.013 0.000 2.044 84 K HA -0.296 4.023 4.320 -0.001 0.000 0.210 84 K C 1.856 178.451 176.600 -0.009 0.000 1.049 84 K CA 2.236 58.510 56.287 -0.022 0.000 0.927 84 K CB -0.233 32.244 32.500 -0.038 0.000 0.713 84 K HN 0.221 nan 8.250 nan 0.000 0.443 85 D N -0.068 120.331 120.400 -0.002 0.000 2.182 85 D HA -0.151 4.489 4.640 -0.001 0.000 0.201 85 D C 1.196 177.502 176.300 0.011 0.000 0.986 85 D CA 1.009 55.011 54.000 0.004 0.000 0.847 85 D CB -0.023 40.782 40.800 0.009 0.000 0.942 85 D HN 0.261 nan 8.370 nan 0.000 0.467 86 C N -0.809 118.500 119.300 0.015 0.000 2.576 86 C HA 0.512 4.972 4.460 -0.001 0.000 0.267 86 C C 1.810 176.813 174.990 0.022 0.000 1.364 86 C CA 0.351 59.383 59.018 0.024 0.000 1.723 86 C CB -0.842 26.917 27.740 0.032 0.000 1.778 86 C HN 0.599 nan 8.230 nan 0.000 0.572 87 G N 0.298 109.107 108.800 0.014 0.000 2.141 87 G HA2 0.001 3.960 3.960 -0.001 0.000 0.231 87 G HA3 0.001 3.960 3.960 -0.001 0.000 0.231 87 G C 0.083 174.995 174.900 0.020 0.000 0.984 87 G CA 0.144 45.252 45.100 0.013 0.000 0.660 87 G HN 0.880 nan 8.290 nan 0.000 0.525 88 A N -0.277 122.556 122.820 0.022 0.000 2.286 88 A HA 0.844 5.164 4.320 -0.001 0.000 0.286 88 A C 1.332 178.932 177.584 0.027 0.000 1.097 88 A CA 1.084 53.145 52.037 0.040 0.000 0.821 88 A CB 0.738 19.762 19.000 0.041 0.000 1.076 88 A HN 1.446 nan 8.150 nan 0.000 0.490 89 T N -3.443 111.150 114.554 0.064 0.000 3.016 89 T HA 0.265 4.615 4.350 -0.001 0.000 0.271 89 T C -0.228 174.339 174.700 -0.221 0.000 0.968 89 T CA -0.114 61.941 62.100 -0.075 0.000 0.891 89 T CB -0.166 68.642 68.868 -0.100 0.000 1.149 89 T HN 0.551 nan 8.240 nan 0.000 0.524 90 W N 0.419 121.721 121.300 0.003 0.000 2.820 90 W HA 0.776 5.435 4.660 -0.001 0.000 0.350 90 W C -1.063 175.452 176.519 -0.007 0.000 1.116 90 W CA -1.019 56.333 57.345 0.012 0.000 1.146 90 W CB 1.905 31.400 29.460 0.057 0.000 1.433 90 W HN -0.017 nan 8.180 nan 0.000 0.561 91 V N 2.128 122.204 119.914 0.270 0.000 2.841 91 V HA 0.633 4.752 4.120 -0.001 0.000 0.310 91 V C -1.464 174.722 176.094 0.153 0.000 1.090 91 V CA -1.031 61.358 62.300 0.150 0.000 0.930 91 V CB 2.078 33.942 31.823 0.068 0.000 1.014 91 V HN 0.295 nan 8.190 nan 0.000 0.425 92 V N 7.624 127.596 119.914 0.096 0.000 2.406 92 V HA 0.480 4.599 4.120 -0.001 0.000 0.272 92 V C -0.013 176.122 176.094 0.068 0.000 1.043 92 V CA -0.159 62.192 62.300 0.085 0.000 0.915 92 V CB 0.975 32.831 31.823 0.054 0.000 0.988 92 V HN 0.675 nan 8.190 nan 0.000 0.466 93 L N 3.468 124.732 121.223 0.069 0.000 2.354 93 L HA 0.760 5.099 4.340 -0.001 0.000 0.269 93 L C 1.080 177.982 176.870 0.054 0.000 1.005 93 L CA -0.420 54.450 54.840 0.049 0.000 0.819 93 L CB 1.893 43.965 42.059 0.023 0.000 1.311 93 L HN 0.800 nan 8.230 nan 0.000 0.423 94 G N 0.095 108.923 108.800 0.046 0.000 2.160 94 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.251 94 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.251 94 G C 0.372 175.293 174.900 0.035 0.000 1.008 94 G CA 0.184 45.300 45.100 0.027 0.000 0.724 94 G HN 0.804 nan 8.290 nan 0.000 0.514 95 H N 1.000 120.059 119.070 -0.017 0.000 2.998 95 H HA 0.172 4.727 4.556 -0.001 0.000 0.353 95 H C 2.126 177.422 175.328 -0.053 0.000 1.099 95 H CA 1.260 57.296 56.048 -0.020 0.000 1.393 95 H CB 0.799 30.562 29.762 0.002 0.000 1.343 95 H HN 0.382 nan 8.280 nan 0.000 0.609 96 S N 2.657 118.051 115.700 -0.510 0.000 2.419 96 S HA -0.161 4.308 4.470 -0.001 0.000 0.233 96 S C 1.632 176.191 174.600 -0.069 0.000 1.016 96 S CA 1.395 59.428 58.200 -0.279 0.000 0.974 96 S CB -0.063 63.008 63.200 -0.214 0.000 0.786 96 S HN 0.718 nan 8.310 nan 0.000 0.492 97 E N 1.091 121.432 120.200 0.235 0.000 2.107 97 E HA 0.001 4.351 4.350 -0.001 0.000 0.191 97 E C 2.496 179.256 176.600 0.267 0.000 0.982 97 E CA 0.718 57.279 56.400 0.268 0.000 0.809 97 E CB 0.009 29.924 29.700 0.357 0.000 0.756 97 E HN 0.420 nan 8.360 nan 0.000 0.459 98 R N 0.580 121.246 120.500 0.277 0.000 2.092 98 R HA -0.046 4.293 4.340 -0.001 0.000 0.231 98 R C 2.197 178.558 176.300 0.101 0.000 1.119 98 R CA 0.923 57.175 56.100 0.253 0.000 0.970 98 R CB -0.386 30.000 30.300 0.144 0.000 0.864 98 R HN 0.158 nan 8.270 nan 0.000 0.440 99 R N -0.145 120.295 120.500 -0.101 0.000 2.066 99 R HA -0.061 4.279 4.340 -0.001 0.000 0.232 99 R C 1.934 178.071 176.300 -0.272 0.000 1.131 99 R CA 1.265 57.182 56.100 -0.305 0.000 0.955 99 R CB -0.131 29.754 30.300 -0.692 0.000 0.851 99 R HN 0.403 nan 8.270 nan 0.000 0.432 100 H N -1.351 117.739 119.070 0.034 0.000 2.639 100 H HA 0.158 4.713 4.556 -0.001 0.000 0.267 100 H C 2.022 177.310 175.328 -0.067 0.000 0.958 100 H CA 0.449 56.491 56.048 -0.010 0.000 1.221 100 H CB 0.326 30.078 29.762 -0.017 0.000 1.446 100 H HN -0.025 nan 8.280 nan 0.000 0.512 101 V N 0.194 120.077 119.914 -0.051 0.000 2.426 101 V HA -0.087 4.032 4.120 -0.001 0.000 0.242 101 V C 1.379 177.153 176.094 -0.534 0.000 1.036 101 V CA 1.300 63.391 62.300 -0.348 0.000 1.044 101 V CB -0.338 31.161 31.823 -0.541 0.000 0.688 101 V HN 0.132 nan 8.190 nan 0.000 0.462 102 F N 0.639 120.606 119.950 0.029 0.000 2.695 102 F HA 0.501 5.027 4.527 -0.001 0.000 0.303 102 F C 1.704 177.515 175.800 0.019 0.000 1.091 102 F CA 0.347 58.360 58.000 0.022 0.000 1.300 102 F CB -0.436 38.574 39.000 0.016 0.000 1.071 102 F HN 0.229 nan 8.300 nan 0.000 0.578 103 G N 1.552 110.424 108.800 0.121 0.000 2.338 103 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.296 103 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.296 103 G C -0.043 174.908 174.900 0.085 0.000 1.040 103 G CA -0.144 45.008 45.100 0.087 0.000 1.004 103 G HN 0.440 nan 8.290 nan 0.000 0.509 104 E N 0.637 120.885 120.200 0.079 0.000 2.290 104 E HA 0.367 4.716 4.350 -0.001 0.000 0.277 104 E C 1.080 177.698 176.600 0.030 0.000 1.035 104 E CA 0.381 56.816 56.400 0.059 0.000 0.873 104 E CB 0.734 30.467 29.700 0.055 0.000 1.029 104 E HN 0.573 nan 8.360 nan 0.000 0.419 105 S N 2.508 118.228 115.700 0.033 0.000 2.632 105 S HA 0.097 4.567 4.470 -0.001 0.000 0.267 105 S C 0.762 175.370 174.600 0.012 0.000 1.276 105 S CA -0.796 57.419 58.200 0.025 0.000 0.998 105 S CB 1.297 64.515 63.200 0.029 0.000 0.953 105 S HN 0.433 nan 8.310 nan 0.000 0.547 106 D N 0.774 121.182 120.400 0.014 0.000 2.116 106 D HA -0.170 4.469 4.640 -0.001 0.000 0.193 106 D C 1.728 178.028 176.300 0.000 0.000 0.998 106 D CA 1.684 55.689 54.000 0.008 0.000 0.836 106 D CB -0.263 40.547 40.800 0.017 0.000 0.951 106 D HN 0.858 nan 8.370 nan 0.000 0.449 107 E N 0.193 120.395 120.200 0.003 0.000 2.070 107 E HA -0.209 4.140 4.350 -0.001 0.000 0.197 107 E C 2.260 178.844 176.600 -0.025 0.000 1.004 107 E CA 0.698 57.094 56.400 -0.007 0.000 0.805 107 E CB -0.099 29.601 29.700 -0.000 0.000 0.744 107 E HN 0.071 nan 8.360 nan 0.000 0.451 108 L N 0.888 122.098 121.223 -0.021 0.000 2.046 108 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 108 L C 2.151 178.989 176.870 -0.053 0.000 1.077 108 L CA 1.498 56.313 54.840 -0.042 0.000 0.747 108 L CB -0.351 41.703 42.059 -0.008 0.000 0.896 108 L HN 0.213 nan 8.230 nan 0.000 0.432 109 I N -0.474 120.078 120.570 -0.029 0.000 2.226 109 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 109 I C 2.508 178.599 176.117 -0.044 0.000 1.100 109 I CA 1.452 62.734 61.300 -0.030 0.000 1.374 109 I CB -1.106 36.884 38.000 -0.016 0.000 1.057 109 I HN 0.395 nan 8.210 nan 0.000 0.413 110 G N -0.165 108.612 108.800 -0.040 0.000 2.440 110 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 110 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 110 G C 1.585 176.448 174.900 -0.061 0.000 1.154 110 G CA 0.612 45.685 45.100 -0.044 0.000 0.767 110 G HN 0.422 nan 8.290 nan 0.000 0.552 111 Q N -0.062 119.692 119.800 -0.077 0.000 2.167 111 Q HA -0.028 4.311 4.340 -0.001 0.000 0.202 111 Q C 2.576 178.508 176.000 -0.113 0.000 0.970 111 Q CA 1.137 56.877 55.803 -0.105 0.000 0.855 111 Q CB -0.081 28.569 28.738 -0.148 0.000 0.911 111 Q HN 0.438 nan 8.270 nan 0.000 0.438 112 K N -0.060 120.272 120.400 -0.115 0.000 2.103 112 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 112 K C 2.069 178.640 176.600 -0.049 0.000 1.052 112 K CA 0.949 57.180 56.287 -0.092 0.000 0.945 112 K CB 0.029 32.482 32.500 -0.078 0.000 0.722 112 K HN -0.014 nan 8.250 nan 0.000 0.443 113 V N 1.485 121.362 119.914 -0.061 0.000 2.295 113 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 113 V C 2.332 178.371 176.094 -0.091 0.000 1.049 113 V CA 2.168 64.422 62.300 -0.077 0.000 1.024 113 V CB -0.631 31.136 31.823 -0.092 0.000 0.648 113 V HN 0.372 nan 8.190 nan 0.000 0.447 114 A N -1.316 121.459 122.820 -0.076 0.000 1.898 114 A HA -0.263 4.056 4.320 -0.001 0.000 0.216 114 A C 2.247 179.801 177.584 -0.050 0.000 1.181 114 A CA 1.869 53.862 52.037 -0.073 0.000 0.620 114 A CB -0.852 18.116 19.000 -0.055 0.000 0.819 114 A HN 0.712 nan 8.150 nan 0.000 0.442 115 H N -0.200 118.799 119.070 -0.117 0.000 2.326 115 H HA -0.060 4.495 4.556 -0.001 0.000 0.301 115 H C 2.351 177.619 175.328 -0.099 0.000 1.081 115 H CA 1.485 57.466 56.048 -0.111 0.000 1.334 115 H CB -0.067 29.613 29.762 -0.135 0.000 1.385 115 H HN 0.423 nan 8.280 nan 0.000 0.504 116 A N 1.192 123.915 122.820 -0.162 0.000 1.908 116 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 116 A C 2.732 180.191 177.584 -0.208 0.000 1.181 116 A CA 1.413 53.338 52.037 -0.188 0.000 0.627 116 A CB -0.852 18.091 19.000 -0.094 0.000 0.818 116 A HN 0.422 nan 8.150 nan 0.000 0.445 117 L N -0.283 120.831 121.223 -0.183 0.000 2.072 117 L HA -0.137 4.202 4.340 -0.001 0.000 0.205 117 L C 2.975 179.736 176.870 -0.181 0.000 1.079 117 L CA 1.443 56.173 54.840 -0.184 0.000 0.752 117 L CB -0.410 41.540 42.059 -0.181 0.000 0.906 117 L HN 0.579 nan 8.230 nan 0.000 0.436 118 S N -0.541 115.051 115.700 -0.181 0.000 2.440 118 S HA -0.204 4.265 4.470 -0.001 0.000 0.238 118 S C 1.688 176.170 174.600 -0.197 0.000 1.010 118 S CA 1.261 59.362 58.200 -0.165 0.000 0.972 118 S CB -0.219 62.903 63.200 -0.130 0.000 0.774 118 S HN 0.405 nan 8.310 nan 0.000 0.501 119 E N 0.018 120.060 120.200 -0.265 0.000 2.479 119 E HA 0.202 4.552 4.350 -0.001 0.000 0.193 119 E C 1.310 177.805 176.600 -0.175 0.000 1.049 119 E CA 0.550 56.806 56.400 -0.239 0.000 0.870 119 E CB 0.321 29.827 29.700 -0.323 0.000 0.944 119 E HN 0.736 nan 8.360 nan 0.000 0.492 120 G N 1.161 109.857 108.800 -0.174 0.000 2.176 120 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.232 120 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.232 120 G C 0.304 175.083 174.900 -0.201 0.000 0.986 120 G CA -0.087 44.915 45.100 -0.164 0.000 0.643 120 G HN 0.174 nan 8.290 nan 0.000 0.522 121 L N 0.871 121.967 121.223 -0.212 0.000 2.439 121 L HA 0.606 4.945 4.340 -0.001 0.000 0.261 121 L C 1.427 178.090 176.870 -0.345 0.000 1.153 121 L CA -0.074 54.617 54.840 -0.249 0.000 0.808 121 L CB 0.970 42.929 42.059 -0.168 0.000 1.126 121 L HN 0.210 nan 8.230 nan 0.000 0.460 122 G N 0.947 109.405 108.800 -0.569 0.000 2.448 122 G HA2 0.487 4.446 3.960 -0.001 0.000 0.285 122 G HA3 0.487 4.446 3.960 -0.001 0.000 0.285 122 G C -0.900 173.910 174.900 -0.149 0.000 1.176 122 G CA -0.297 44.347 45.100 -0.759 0.000 0.852 122 G HN 0.311 nan 8.290 nan 0.000 0.530 123 V N 2.069 122.019 119.914 0.061 0.000 2.540 123 V HA 0.365 4.485 4.120 -0.001 0.000 0.302 123 V C -0.233 176.034 176.094 0.288 0.000 1.035 123 V CA -0.541 61.864 62.300 0.174 0.000 0.873 123 V CB 1.716 33.543 31.823 0.007 0.000 0.992 123 V HN 0.617 nan 8.190 nan 0.000 0.428 124 I N 4.277 124.992 120.570 0.241 0.000 2.307 124 I HA 0.623 4.792 4.170 -0.001 0.000 0.289 124 I C 0.449 176.614 176.117 0.079 0.000 1.021 124 I CA -0.164 61.203 61.300 0.111 0.000 1.224 124 I CB 1.438 39.487 38.000 0.082 0.000 1.376 124 I HN 0.683 nan 8.210 nan 0.000 0.470 125 A N 6.375 129.226 122.820 0.051 0.000 2.258 125 A HA 0.574 4.893 4.320 -0.001 0.000 0.316 125 A C -0.503 177.104 177.584 0.039 0.000 1.279 125 A CA -0.407 51.652 52.037 0.037 0.000 0.876 125 A CB 0.390 19.399 19.000 0.014 0.000 1.170 125 A HN 0.771 nan 8.150 nan 0.000 0.520 126 C N 3.261 122.581 119.300 0.034 0.000 2.350 126 C HA 0.724 5.184 4.460 -0.001 0.000 0.348 126 C C 0.451 175.444 174.990 0.004 0.000 1.260 126 C CA -0.374 58.652 59.018 0.013 0.000 1.966 126 C CB -0.898 26.834 27.740 -0.012 0.000 2.380 126 C HN 0.769 nan 8.230 nan 0.000 0.535 127 I N 0.668 121.254 120.570 0.027 0.000 3.042 127 I HA 1.058 5.227 4.170 -0.001 0.000 0.310 127 I C -0.067 176.112 176.117 0.104 0.000 1.117 127 I CA -0.467 60.871 61.300 0.064 0.000 1.003 127 I CB 2.275 40.326 38.000 0.085 0.000 1.228 127 I HN 0.844 nan 8.210 nan 0.000 0.443 128 G N 1.759 110.652 108.800 0.155 0.000 2.358 128 G HA2 0.353 4.312 3.960 -0.001 0.000 0.303 128 G HA3 0.353 4.312 3.960 -0.001 0.000 0.303 128 G C -2.049 172.978 174.900 0.212 0.000 1.537 128 G CA -0.667 44.562 45.100 0.215 0.000 0.928 128 G HN 1.003 nan 8.290 nan 0.000 0.656 129 E N 0.538 120.903 120.200 0.276 0.000 2.212 129 E HA 0.566 4.915 4.350 -0.001 0.000 0.270 129 E C -0.235 176.482 176.600 0.195 0.000 0.956 129 E CA -0.648 55.870 56.400 0.196 0.000 0.825 129 E CB 1.826 31.617 29.700 0.151 0.000 1.167 129 E HN 0.697 nan 8.360 nan 0.000 0.400 130 K N 1.595 122.031 120.400 0.061 0.000 2.209 130 K HA 0.243 4.562 4.320 -0.001 0.000 0.238 130 K C 1.132 177.795 176.600 0.105 0.000 1.028 130 K CA -0.786 55.517 56.287 0.026 0.000 0.935 130 K CB 0.831 33.227 32.500 -0.172 0.000 1.162 130 K HN 0.356 nan 8.250 nan 0.000 0.485 131 L N 1.048 122.340 121.223 0.115 0.000 2.056 131 L HA -0.192 4.148 4.340 -0.001 0.000 0.207 131 L C 2.002 178.905 176.870 0.055 0.000 1.078 131 L CA 2.411 57.346 54.840 0.159 0.000 0.749 131 L CB -0.794 41.352 42.059 0.144 0.000 0.901 131 L HN 0.950 nan 8.230 nan 0.000 0.433 132 D N -0.980 119.432 120.400 0.020 0.000 2.149 132 D HA -0.265 4.374 4.640 -0.001 0.000 0.198 132 D C 1.739 178.029 176.300 -0.017 0.000 0.990 132 D CA 1.880 55.878 54.000 -0.003 0.000 0.839 132 D CB -0.235 40.559 40.800 -0.011 0.000 0.948 132 D HN 0.611 nan 8.370 nan 0.000 0.460 133 E N -0.326 119.863 120.200 -0.017 0.000 2.046 133 E HA -0.123 4.226 4.350 -0.001 0.000 0.190 133 E C 2.232 178.793 176.600 -0.066 0.000 0.982 133 E CA 0.716 57.097 56.400 -0.031 0.000 0.800 133 E CB -0.141 29.549 29.700 -0.017 0.000 0.756 133 E HN 0.257 nan 8.360 nan 0.000 0.449 134 R N 1.510 121.954 120.500 -0.094 0.000 2.083 134 R HA -0.196 4.143 4.340 -0.001 0.000 0.237 134 R C 1.837 178.038 176.300 -0.165 0.000 1.137 134 R CA 1.739 57.712 56.100 -0.211 0.000 0.951 134 R CB -0.046 29.990 30.300 -0.439 0.000 0.851 134 R HN 0.137 nan 8.270 nan 0.000 0.434 135 E N -0.572 119.567 120.200 -0.103 0.000 2.333 135 E HA -0.137 4.212 4.350 -0.001 0.000 0.198 135 E C 1.475 178.038 176.600 -0.062 0.000 1.007 135 E CA 0.842 57.197 56.400 -0.074 0.000 0.845 135 E CB 0.082 29.762 29.700 -0.035 0.000 0.766 135 E HN 0.526 nan 8.360 nan 0.000 0.507 136 A N 0.036 122.820 122.820 -0.060 0.000 2.178 136 A HA 0.262 4.581 4.320 -0.001 0.000 0.211 136 A C 1.668 179.216 177.584 -0.060 0.000 1.157 136 A CA 0.772 52.780 52.037 -0.049 0.000 0.780 136 A CB 0.045 19.023 19.000 -0.038 0.000 0.828 136 A HN 0.296 nan 8.150 nan 0.000 0.476 137 G N -0.064 108.685 108.800 -0.084 0.000 2.132 137 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.234 137 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.234 137 G C 0.467 175.310 174.900 -0.096 0.000 0.989 137 G CA 0.307 45.351 45.100 -0.094 0.000 0.676 137 G HN 1.350 nan 8.290 nan 0.000 0.522 138 I N -2.681 117.833 120.570 -0.093 0.000 3.736 138 I HA 0.413 4.582 4.170 -0.001 0.000 0.338 138 I C 1.477 177.527 176.117 -0.111 0.000 1.558 138 I CA 0.299 61.545 61.300 -0.091 0.000 1.147 138 I CB -0.022 37.943 38.000 -0.058 0.000 1.275 138 I HN -0.106 nan 8.210 nan 0.000 0.454 139 T N 0.957 115.427 114.554 -0.140 0.000 2.635 139 T HA -0.247 4.102 4.350 -0.001 0.000 0.267 139 T C 1.572 176.142 174.700 -0.218 0.000 1.040 139 T CA 2.527 64.540 62.100 -0.146 0.000 1.156 139 T CB -0.118 68.647 68.868 -0.172 0.000 0.863 139 T HN 0.626 nan 8.240 nan 0.000 0.430 140 E N 0.726 120.736 120.200 -0.317 0.000 2.023 140 E HA -0.212 4.138 4.350 -0.001 0.000 0.196 140 E C 2.282 178.495 176.600 -0.646 0.000 1.003 140 E CA 1.499 57.529 56.400 -0.618 0.000 0.809 140 E CB -0.128 29.264 29.700 -0.514 0.000 0.755 140 E HN 0.450 nan 8.360 nan 0.000 0.449 141 K N 0.153 120.371 120.400 -0.303 0.000 2.127 141 K HA -0.197 4.123 4.320 -0.001 0.000 0.208 141 K C 1.940 178.509 176.600 -0.051 0.000 1.047 141 K CA 1.751 57.974 56.287 -0.107 0.000 0.927 141 K CB -0.092 32.383 32.500 -0.040 0.000 0.716 141 K HN 0.058 nan 8.250 nan 0.000 0.450 142 V N 1.296 121.165 119.914 -0.075 0.000 2.283 142 V HA -0.210 3.909 4.120 -0.001 0.000 0.243 142 V C 2.429 178.519 176.094 -0.007 0.000 1.039 142 V CA 1.620 63.909 62.300 -0.018 0.000 1.016 142 V CB -0.115 31.708 31.823 0.000 0.000 0.650 142 V HN 0.464 nan 8.190 nan 0.000 0.449 143 V N -2.652 117.237 119.914 -0.042 0.000 2.490 143 V HA -0.204 3.915 4.120 -0.001 0.000 0.250 143 V C 2.322 178.429 176.094 0.022 0.000 1.061 143 V CA 1.849 64.152 62.300 0.004 0.000 1.064 143 V CB -1.068 30.755 31.823 0.000 0.000 0.670 143 V HN 0.325 nan 8.190 nan 0.000 0.461 144 F N 1.638 121.453 119.950 -0.225 0.000 2.098 144 F HA 0.059 4.586 4.527 -0.001 0.000 0.294 144 F C 2.629 178.207 175.800 -0.370 0.000 1.107 144 F CA 1.595 59.329 58.000 -0.443 0.000 1.234 144 F CB -1.100 37.775 39.000 -0.208 0.000 1.002 144 F HN 0.357 nan 8.300 nan 0.000 0.472 145 E N 0.232 120.479 120.200 0.078 0.000 2.130 145 E HA -0.256 4.093 4.350 -0.001 0.000 0.196 145 E C 2.030 178.624 176.600 -0.010 0.000 0.998 145 E CA 1.864 58.292 56.400 0.047 0.000 0.806 145 E CB -0.216 29.524 29.700 0.067 0.000 0.738 145 E HN 0.495 nan 8.360 nan 0.000 0.459 146 Q N -0.507 119.279 119.800 -0.024 0.000 2.046 146 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 146 Q C 2.335 178.285 176.000 -0.084 0.000 0.975 146 Q CA 2.159 57.945 55.803 -0.028 0.000 0.836 146 Q CB -0.117 28.622 28.738 0.002 0.000 0.896 146 Q HN 0.454 nan 8.270 nan 0.000 0.428 147 T N 0.816 115.250 114.554 -0.199 0.000 2.788 147 T HA -0.146 4.203 4.350 -0.001 0.000 0.268 147 T C 1.694 176.217 174.700 -0.295 0.000 1.044 147 T CA 1.021 62.943 62.100 -0.298 0.000 1.139 147 T CB -0.093 68.433 68.868 -0.569 0.000 0.867 147 T HN 0.141 nan 8.240 nan 0.000 0.454 148 K N 0.987 121.183 120.400 -0.340 0.000 2.026 148 K HA -0.074 4.245 4.320 -0.001 0.000 0.208 148 K C 2.311 178.963 176.600 0.085 0.000 1.048 148 K CA 1.166 57.451 56.287 -0.004 0.000 0.929 148 K CB -0.537 32.045 32.500 0.138 0.000 0.713 148 K HN 0.252 nan 8.250 nan 0.000 0.439 149 V N 1.804 121.737 119.914 0.032 0.000 2.392 149 V HA -0.278 3.841 4.120 -0.001 0.000 0.249 149 V C 2.362 178.470 176.094 0.024 0.000 1.059 149 V CA 1.702 64.022 62.300 0.033 0.000 1.051 149 V CB -0.340 31.492 31.823 0.016 0.000 0.658 149 V HN 0.284 nan 8.190 nan 0.000 0.455 150 I N 0.271 120.848 120.570 0.012 0.000 2.113 150 I HA -0.240 3.930 4.170 -0.001 0.000 0.238 150 I C 2.706 178.834 176.117 0.018 0.000 1.070 150 I CA 1.589 62.886 61.300 -0.004 0.000 1.332 150 I CB -0.684 37.314 38.000 -0.002 0.000 1.044 150 I HN 0.266 nan 8.210 nan 0.000 0.402 151 A N 0.317 123.247 122.820 0.183 0.000 1.927 151 A HA -0.303 4.016 4.320 -0.001 0.000 0.220 151 A C 1.864 179.582 177.584 0.223 0.000 1.185 151 A CA 2.382 54.658 52.037 0.397 0.000 0.639 151 A CB -0.816 18.590 19.000 0.677 0.000 0.820 151 A HN 0.399 nan 8.150 nan 0.000 0.451 152 D N -0.379 120.118 120.400 0.163 0.000 2.384 152 D HA -0.057 4.582 4.640 -0.001 0.000 0.222 152 D C 0.967 177.289 176.300 0.036 0.000 0.976 152 D CA 0.708 54.769 54.000 0.103 0.000 0.915 152 D CB -0.103 40.748 40.800 0.085 0.000 0.896 152 D HN 0.478 nan 8.370 nan 0.000 0.523 153 N N -0.671 118.022 118.700 -0.011 0.000 2.159 153 N HA 0.046 4.786 4.740 -0.001 0.000 0.217 153 N C -0.588 174.839 175.510 -0.137 0.000 1.223 153 N CA 0.033 53.046 53.050 -0.062 0.000 0.896 153 N CB 2.055 40.504 38.487 -0.064 0.000 1.064 153 N HN -0.060 nan 8.380 nan 0.000 0.518 154 V N 1.350 121.140 119.914 -0.206 0.000 2.439 154 V HA 0.232 4.352 4.120 -0.001 0.000 0.282 154 V C 1.148 177.093 176.094 -0.247 0.000 1.039 154 V CA -0.199 61.861 62.300 -0.399 0.000 0.913 154 V CB 2.388 33.618 31.823 -0.988 0.000 0.983 154 V HN -0.042 nan 8.190 nan 0.000 0.460 155 K N 1.826 122.100 120.400 -0.210 0.000 2.262 155 K HA 0.129 4.448 4.320 -0.001 0.000 0.200 155 K C 0.203 176.763 176.600 -0.067 0.000 1.058 155 K CA 0.363 56.596 56.287 -0.090 0.000 0.974 155 K CB 0.388 32.845 32.500 -0.071 0.000 0.910 155 K HN 0.752 nan 8.250 nan 0.000 0.484 156 D N -1.003 119.310 120.400 -0.145 0.000 2.440 156 D HA 0.105 4.744 4.640 -0.001 0.000 0.252 156 D C -0.477 175.771 176.300 -0.086 0.000 1.180 156 D CA -0.547 53.419 54.000 -0.056 0.000 0.894 156 D CB 0.337 41.109 40.800 -0.048 0.000 1.111 156 D HN 0.036 nan 8.370 nan 0.000 0.544 157 W N 2.203 123.498 121.300 -0.009 0.000 2.721 157 W HA -0.051 4.608 4.660 -0.001 0.000 0.245 157 W C 2.299 178.816 176.519 -0.002 0.000 1.276 157 W CA 0.722 58.067 57.345 -0.000 0.000 1.342 157 W CB 0.082 29.549 29.460 0.011 0.000 1.135 157 W HN 0.487 nan 8.180 nan 0.000 0.654 158 S N -0.445 115.345 115.700 0.149 0.000 2.515 158 S HA -0.041 4.428 4.470 -0.001 0.000 0.231 158 S C 1.305 175.935 174.600 0.050 0.000 0.987 158 S CA 0.656 58.917 58.200 0.102 0.000 0.936 158 S CB -0.162 63.075 63.200 0.062 0.000 0.766 158 S HN 0.274 nan 8.310 nan 0.000 0.528 159 K N 1.015 121.404 120.400 -0.018 0.000 2.514 159 K HA 0.367 4.686 4.320 -0.001 0.000 0.207 159 K C -0.997 175.562 176.600 -0.068 0.000 1.035 159 K CA -0.055 56.161 56.287 -0.119 0.000 1.113 159 K CB 1.190 33.553 32.500 -0.228 0.000 0.846 159 K HN 0.206 nan 8.250 nan 0.000 0.491 160 V N 1.603 121.538 119.914 0.036 0.000 2.495 160 V HA 0.333 4.453 4.120 -0.001 0.000 0.298 160 V C -0.287 175.888 176.094 0.134 0.000 1.031 160 V CA -0.885 61.450 62.300 0.058 0.000 0.871 160 V CB 2.102 33.865 31.823 -0.100 0.000 0.988 160 V HN -0.182 nan 8.190 nan 0.000 0.432 161 V N 5.988 125.948 119.914 0.076 0.000 2.540 161 V HA 0.493 4.612 4.120 -0.001 0.000 0.302 161 V C -0.283 175.811 176.094 -0.000 0.000 1.035 161 V CA -0.592 61.669 62.300 -0.066 0.000 0.873 161 V CB 1.975 33.530 31.823 -0.447 0.000 0.992 161 V HN 0.637 nan 8.190 nan 0.000 0.428 162 L N 4.107 125.352 121.223 0.036 0.000 2.289 162 L HA 0.763 5.102 4.340 -0.001 0.000 0.285 162 L C 0.349 177.238 176.870 0.031 0.000 1.049 162 L CA -0.311 54.563 54.840 0.056 0.000 0.804 162 L CB 1.542 43.652 42.059 0.085 0.000 1.195 162 L HN 0.758 nan 8.230 nan 0.000 0.428 163 A N 3.530 126.379 122.820 0.047 0.000 2.287 163 A HA 0.421 4.740 4.320 -0.001 0.000 0.317 163 A C -1.291 176.347 177.584 0.090 0.000 1.220 163 A CA -0.399 51.680 52.037 0.070 0.000 0.835 163 A CB 0.618 19.654 19.000 0.061 0.000 1.180 163 A HN 0.575 nan 8.150 nan 0.000 0.500 164 Y N 2.053 122.348 120.300 -0.010 0.000 2.350 164 Y HA 0.430 4.979 4.550 -0.001 0.000 0.340 164 Y C -0.076 175.818 175.900 -0.009 0.000 1.006 164 Y CA -0.420 57.682 58.100 0.004 0.000 1.166 164 Y CB 0.751 39.219 38.460 0.014 0.000 1.168 164 Y HN 0.687 nan 8.280 nan 0.000 0.502 165 E N 8.867 128.724 120.200 -0.571 0.000 2.092 165 E HA 0.235 4.584 4.350 -0.001 0.000 0.271 165 E C -2.517 173.576 176.600 -0.845 0.000 0.919 165 E CA -2.334 53.678 56.400 -0.646 0.000 0.760 165 E CB 1.078 30.545 29.700 -0.388 0.000 1.106 165 E HN 0.451 nan 8.360 nan 0.000 0.408 166 P HA 0.013 nan 4.420 nan 0.000 0.244 166 P C 0.856 177.786 177.300 -0.617 0.000 1.769 166 P CA 0.010 62.748 63.100 -0.603 0.000 1.102 166 P CB 0.340 31.749 31.700 -0.485 0.000 1.937 167 V N 2.277 122.030 119.914 -0.269 0.000 2.380 167 V HA -0.206 3.913 4.120 -0.001 0.000 0.251 167 V C 2.276 178.270 176.094 -0.168 0.000 1.063 167 V CA 1.914 64.110 62.300 -0.173 0.000 1.055 167 V CB -1.417 30.386 31.823 -0.035 0.000 0.657 167 V HN 0.557 nan 8.190 nan 0.000 0.455 168 W N 1.012 122.282 121.300 -0.049 0.000 2.424 168 W HA 0.063 4.722 4.660 -0.001 0.000 0.264 168 W C 1.283 177.796 176.519 -0.010 0.000 1.229 168 W CA 0.929 58.260 57.345 -0.025 0.000 1.208 168 W CB -0.677 28.785 29.460 0.004 0.000 1.127 168 W HN 0.360 nan 8.180 nan 0.000 0.588 169 A N 0.698 123.028 122.820 -0.816 0.000 2.676 169 A HA 0.496 4.815 4.320 -0.001 0.000 0.297 169 A C -0.434 176.908 177.584 -0.403 0.000 1.132 169 A CA -0.408 51.222 52.037 -0.679 0.000 0.972 169 A CB -0.566 17.722 19.000 -1.188 0.000 1.197 169 A HN 0.164 nan 8.150 nan 0.000 0.524 170 I N 0.250 120.655 120.570 -0.276 0.000 2.382 170 I HA 0.458 4.628 4.170 -0.001 0.000 0.285 170 I C 1.113 177.169 176.117 -0.101 0.000 1.007 170 I CA -0.215 60.979 61.300 -0.176 0.000 1.142 170 I CB 1.674 39.571 38.000 -0.172 0.000 1.289 170 I HN 0.437 nan 8.210 nan 0.000 0.453 171 G N 3.635 112.389 108.800 -0.076 0.000 2.356 171 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.296 171 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.296 171 G C 0.522 175.401 174.900 -0.035 0.000 1.022 171 G CA 0.851 45.923 45.100 -0.046 0.000 0.961 171 G HN 0.645 nan 8.290 nan 0.000 0.510 172 T N -0.998 113.533 114.554 -0.038 0.000 2.959 172 T HA 0.425 4.774 4.350 -0.001 0.000 0.254 172 T C 1.871 176.574 174.700 0.005 0.000 1.003 172 T CA 1.092 63.187 62.100 -0.008 0.000 0.950 172 T CB 0.385 69.259 68.868 0.009 0.000 1.090 172 T HN 2.007 nan 8.240 nan 0.000 0.503 173 G N 2.563 111.358 108.800 -0.007 0.000 2.256 173 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.272 173 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.272 173 G C 0.171 175.084 174.900 0.023 0.000 1.076 173 G CA 0.058 45.161 45.100 0.005 0.000 0.882 173 G HN 0.446 nan 8.290 nan 0.000 0.497 174 K N 0.455 120.860 120.400 0.010 0.000 3.012 174 K HA 0.182 4.502 4.320 -0.001 0.000 0.207 174 K C 1.067 177.676 176.600 0.014 0.000 1.130 174 K CA 0.235 56.556 56.287 0.056 0.000 1.021 174 K CB 0.522 33.110 32.500 0.148 0.000 0.736 174 K HN 0.795 nan 8.250 nan 0.000 0.448 175 T N -0.289 114.252 114.554 -0.022 0.000 2.567 175 T HA -0.171 4.179 4.350 -0.001 0.000 0.218 175 T C 0.322 175.045 174.700 0.037 0.000 1.017 175 T CA 0.207 62.291 62.100 -0.028 0.000 1.161 175 T CB 0.304 69.180 68.868 0.012 0.000 1.010 175 T HN 0.263 nan 8.240 nan 0.000 0.447 176 A N 4.720 127.536 122.820 -0.007 0.000 2.354 176 A HA 0.616 4.935 4.320 -0.001 0.000 0.269 176 A C 1.086 178.774 177.584 0.173 0.000 1.109 176 A CA -0.192 51.967 52.037 0.202 0.000 0.800 176 A CB 0.258 19.395 19.000 0.229 0.000 1.045 176 A HN 1.423 nan 8.150 nan 0.000 0.489 177 T N 0.463 115.130 114.554 0.189 0.000 2.882 177 T HA 0.425 4.774 4.350 -0.001 0.000 0.287 177 T C -1.954 172.779 174.700 0.055 0.000 1.014 177 T CA -1.422 60.739 62.100 0.102 0.000 1.049 177 T CB 0.830 69.753 68.868 0.091 0.000 1.001 177 T HN 0.312 nan 8.240 nan 0.000 0.525 178 P HA -0.140 nan 4.420 nan 0.000 0.216 178 P C 1.600 178.881 177.300 -0.032 0.000 1.153 178 P CA 1.134 64.198 63.100 -0.059 0.000 0.858 178 P CB 0.003 31.682 31.700 -0.036 0.000 0.789 179 Q N -0.494 119.312 119.800 0.010 0.000 2.096 179 Q HA -0.202 4.137 4.340 -0.001 0.000 0.204 179 Q C 2.282 178.313 176.000 0.051 0.000 0.982 179 Q CA 1.668 57.485 55.803 0.023 0.000 0.850 179 Q CB -0.936 27.819 28.738 0.029 0.000 0.901 179 Q HN 0.442 nan 8.270 nan 0.000 0.422 180 Q N -0.566 119.293 119.800 0.098 0.000 2.119 180 Q HA -0.050 4.289 4.340 -0.001 0.000 0.201 180 Q C 2.091 178.220 176.000 0.216 0.000 0.972 180 Q CA 1.080 56.981 55.803 0.163 0.000 0.847 180 Q CB -0.214 28.686 28.738 0.270 0.000 0.903 180 Q HN 0.433 nan 8.270 nan 0.000 0.433 181 A N 1.165 124.098 122.820 0.189 0.000 1.858 181 A HA -0.297 4.022 4.320 -0.001 0.000 0.216 181 A C 2.094 179.753 177.584 0.124 0.000 1.190 181 A CA 1.836 53.997 52.037 0.207 0.000 0.617 181 A CB -0.710 18.171 19.000 -0.199 0.000 0.827 181 A HN 0.282 nan 8.150 nan 0.000 0.443 182 Q N 0.445 120.243 119.800 -0.002 0.000 2.077 182 Q HA -0.253 4.086 4.340 -0.001 0.000 0.206 182 Q C 1.873 177.913 176.000 0.066 0.000 0.989 182 Q CA 2.724 58.527 55.803 0.001 0.000 0.853 182 Q CB -0.518 28.208 28.738 -0.020 0.000 0.907 182 Q HN 0.784 nan 8.270 nan 0.000 0.418 183 E N -1.067 119.167 120.200 0.057 0.000 2.097 183 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 183 E C 1.670 178.287 176.600 0.028 0.000 1.000 183 E CA 1.962 58.385 56.400 0.039 0.000 0.804 183 E CB -0.316 29.397 29.700 0.022 0.000 0.740 183 E HN 0.264 nan 8.360 nan 0.000 0.454 184 V N 0.781 120.703 119.914 0.014 0.000 2.407 184 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 184 V C 2.333 178.392 176.094 -0.059 0.000 1.041 184 V CA 1.922 64.142 62.300 -0.133 0.000 1.040 184 V CB -0.786 30.747 31.823 -0.483 0.000 0.671 184 V HN 0.439 nan 8.190 nan 0.000 0.455 185 H N -0.000 119.031 119.070 -0.064 0.000 2.352 185 H HA -0.221 4.335 4.556 -0.001 0.000 0.299 185 H C 2.446 177.793 175.328 0.031 0.000 1.097 185 H CA 2.038 58.093 56.048 0.012 0.000 1.311 185 H CB 0.241 30.039 29.762 0.058 0.000 1.377 185 H HN 0.543 nan 8.280 nan 0.000 0.504 186 E N 1.313 121.604 120.200 0.153 0.000 2.077 186 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 186 E C 2.042 178.707 176.600 0.108 0.000 0.989 186 E CA 0.951 57.414 56.400 0.105 0.000 0.800 186 E CB 0.185 29.932 29.700 0.078 0.000 0.746 186 E HN 0.340 nan 8.360 nan 0.000 0.452 187 K N 0.099 120.572 120.400 0.121 0.000 2.097 187 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 187 K C 2.253 179.044 176.600 0.319 0.000 1.050 187 K CA 0.956 57.373 56.287 0.217 0.000 0.938 187 K CB -0.045 32.563 32.500 0.180 0.000 0.718 187 K HN 0.199 nan 8.250 nan 0.000 0.442 188 L N 0.400 121.751 121.223 0.213 0.000 2.017 188 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 188 L C 2.695 179.642 176.870 0.127 0.000 1.073 188 L CA 1.216 56.157 54.840 0.169 0.000 0.745 188 L CB -0.323 41.749 42.059 0.021 0.000 0.894 188 L HN 0.164 nan 8.230 nan 0.000 0.432 189 R N 0.015 120.565 120.500 0.084 0.000 2.081 189 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 189 R C 2.258 178.578 176.300 0.034 0.000 1.131 189 R CA 1.428 57.555 56.100 0.045 0.000 0.960 189 R CB -0.488 29.837 30.300 0.043 0.000 0.856 189 R HN 0.420 nan 8.270 nan 0.000 0.436 190 G N -0.325 108.514 108.800 0.066 0.000 2.442 190 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.219 190 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.219 190 G C 1.150 176.036 174.900 -0.024 0.000 1.141 190 G CA 0.674 45.794 45.100 0.033 0.000 0.763 190 G HN 0.565 nan 8.290 nan 0.000 0.554 191 W N 0.953 122.127 121.300 -0.210 0.000 2.363 191 W HA 0.055 4.714 4.660 -0.001 0.000 0.296 191 W C 2.313 178.655 176.519 -0.295 0.000 1.212 191 W CA 0.998 58.104 57.345 -0.398 0.000 1.260 191 W CB -0.099 28.930 29.460 -0.718 0.000 1.131 191 W HN 0.123 nan 8.180 nan 0.000 0.530 192 L N 0.599 121.853 121.223 0.052 0.000 2.093 192 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 192 L C 2.555 179.262 176.870 -0.273 0.000 1.085 192 L CA 1.749 56.520 54.840 -0.116 0.000 0.755 192 L CB -0.963 40.999 42.059 -0.161 0.000 0.904 192 L HN -0.059 nan 8.230 nan 0.000 0.435 193 K N 0.396 120.676 120.400 -0.200 0.000 2.032 193 K HA -0.214 4.106 4.320 -0.001 0.000 0.209 193 K C 2.212 178.669 176.600 -0.238 0.000 1.048 193 K CA 2.026 58.201 56.287 -0.186 0.000 0.927 193 K CB -0.061 32.367 32.500 -0.121 0.000 0.712 193 K HN 0.337 nan 8.250 nan 0.000 0.441 194 S N -0.738 114.778 115.700 -0.307 0.000 2.503 194 S HA 0.091 4.560 4.470 -0.001 0.000 0.217 194 S C 1.373 175.709 174.600 -0.440 0.000 0.999 194 S CA 0.158 58.163 58.200 -0.324 0.000 0.914 194 S CB 0.047 63.083 63.200 -0.273 0.000 0.782 194 S HN 0.320 nan 8.310 nan 0.000 0.520 195 N N 0.542 118.838 118.700 -0.674 0.000 2.322 195 N HA 0.234 4.973 4.740 -0.001 0.000 0.181 195 N C 0.951 176.172 175.510 -0.482 0.000 1.088 195 N CA 0.609 53.198 53.050 -0.769 0.000 0.885 195 N CB 0.922 38.445 38.487 -1.607 0.000 1.013 195 N HN 0.304 nan 8.380 nan 0.000 0.472 196 V N -0.342 119.333 119.914 -0.399 0.000 3.430 196 V HA 0.237 4.356 4.120 -0.001 0.000 0.211 196 V C 0.412 176.379 176.094 -0.211 0.000 1.173 196 V CA 0.409 62.556 62.300 -0.255 0.000 1.310 196 V CB 0.580 32.207 31.823 -0.327 0.000 1.361 196 V HN 0.305 nan 8.190 nan 0.000 0.512 197 S N -1.687 113.873 115.700 -0.233 0.000 2.633 197 S HA 0.239 4.708 4.470 -0.001 0.000 0.271 197 S C -0.222 174.281 174.600 -0.162 0.000 1.112 197 S CA -0.259 57.841 58.200 -0.168 0.000 0.828 197 S CB 1.150 64.278 63.200 -0.121 0.000 1.086 197 S HN 0.151 nan 8.310 nan 0.000 0.461 198 D N 1.212 121.542 120.400 -0.116 0.000 2.104 198 D HA -0.033 4.606 4.640 -0.001 0.000 0.194 198 D C 2.282 178.532 176.300 -0.084 0.000 0.994 198 D CA 2.183 56.128 54.000 -0.093 0.000 0.830 198 D CB -0.721 40.039 40.800 -0.067 0.000 0.959 198 D HN 0.743 nan 8.370 nan 0.000 0.452 199 A N 0.427 123.203 122.820 -0.073 0.000 1.908 199 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 199 A C 2.587 180.126 177.584 -0.074 0.000 1.181 199 A CA 1.499 53.503 52.037 -0.054 0.000 0.627 199 A CB -0.807 18.172 19.000 -0.034 0.000 0.818 199 A HN 0.178 nan 8.150 nan 0.000 0.445 200 V N -0.313 119.521 119.914 -0.134 0.000 2.358 200 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 200 V C 3.044 179.006 176.094 -0.220 0.000 1.047 200 V CA 1.847 64.016 62.300 -0.219 0.000 1.035 200 V CB -1.109 30.437 31.823 -0.462 0.000 0.658 200 V HN 0.630 nan 8.190 nan 0.000 0.452 201 A N -1.035 121.668 122.820 -0.196 0.000 1.902 201 A HA -0.297 4.022 4.320 -0.001 0.000 0.217 201 A C 2.143 179.684 177.584 -0.073 0.000 1.181 201 A CA 2.053 54.005 52.037 -0.141 0.000 0.623 201 A CB -0.456 18.472 19.000 -0.121 0.000 0.818 201 A HN 0.572 nan 8.150 nan 0.000 0.443 202 Q N -0.485 119.281 119.800 -0.056 0.000 2.378 202 Q HA -0.045 4.294 4.340 -0.001 0.000 0.205 202 Q C 1.982 177.980 176.000 -0.004 0.000 0.954 202 Q CA 1.335 57.125 55.803 -0.022 0.000 0.901 202 Q CB 0.083 28.809 28.738 -0.020 0.000 0.981 202 Q HN 0.828 nan 8.270 nan 0.000 0.483 203 S N -2.258 113.437 115.700 -0.008 0.000 2.526 203 S HA 0.141 4.611 4.470 -0.001 0.000 0.220 203 S C 0.632 175.256 174.600 0.040 0.000 1.017 203 S CA -0.468 57.745 58.200 0.022 0.000 0.930 203 S CB 0.507 63.724 63.200 0.029 0.000 0.856 203 S HN -0.035 nan 8.310 nan 0.000 0.497 204 T N 3.851 118.417 114.554 0.021 0.000 2.851 204 T HA 0.331 4.680 4.350 -0.001 0.000 0.298 204 T C -0.116 174.611 174.700 0.045 0.000 0.977 204 T CA -0.224 61.910 62.100 0.055 0.000 1.126 204 T CB 0.547 69.434 68.868 0.033 0.000 0.916 204 T HN 0.316 nan 8.240 nan 0.000 0.529 205 R N 2.698 123.221 120.500 0.037 0.000 2.254 205 R HA 0.465 4.804 4.340 -0.001 0.000 0.318 205 R C -0.391 175.915 176.300 0.010 0.000 1.031 205 R CA -0.398 55.708 56.100 0.011 0.000 0.905 205 R CB 0.680 30.951 30.300 -0.049 0.000 1.050 205 R HN 0.565 nan 8.270 nan 0.000 0.456 206 I N 5.512 126.117 120.570 0.059 0.000 2.330 206 I HA 0.334 4.503 4.170 -0.001 0.000 0.289 206 I C 0.349 176.580 176.117 0.191 0.000 1.001 206 I CA -0.684 60.657 61.300 0.069 0.000 1.193 206 I CB 1.065 39.075 38.000 0.018 0.000 1.345 206 I HN 0.527 nan 8.210 nan 0.000 0.461 207 I N 3.145 123.815 120.570 0.167 0.000 2.648 207 I HA 0.495 4.665 4.170 -0.001 0.000 0.304 207 I C -1.246 175.129 176.117 0.429 0.000 1.009 207 I CA -0.882 60.559 61.300 0.234 0.000 1.114 207 I CB 1.828 39.902 38.000 0.124 0.000 1.293 207 I HN 0.449 nan 8.210 nan 0.000 0.449 208 Y N 3.334 123.833 120.300 0.331 0.000 2.326 208 Y HA 0.607 5.157 4.550 -0.001 0.000 0.337 208 Y C 0.758 176.851 175.900 0.322 0.000 1.023 208 Y CA -0.556 57.794 58.100 0.418 0.000 1.143 208 Y CB 1.797 40.492 38.460 0.392 0.000 1.183 208 Y HN 0.758 nan 8.280 nan 0.000 0.485 209 G N 3.953 112.582 108.800 -0.285 0.000 3.605 209 G HA2 0.309 4.268 3.960 -0.001 0.000 0.277 209 G HA3 0.309 4.268 3.960 -0.001 0.000 0.277 209 G C 0.463 175.048 174.900 -0.526 0.000 1.093 209 G CA 0.136 45.075 45.100 -0.269 0.000 0.821 209 G HN 0.984 nan 8.290 nan 0.000 0.532 210 G N 0.093 108.199 108.800 -1.157 0.000 2.508 210 G HA2 0.368 4.327 3.960 -0.001 0.000 0.278 210 G HA3 0.368 4.327 3.960 -0.001 0.000 0.278 210 G C 0.232 174.958 174.900 -0.291 0.000 1.389 210 G CA -0.047 44.565 45.100 -0.814 0.000 1.050 210 G HN 0.304 nan 8.290 nan 0.000 0.522 211 S N -0.580 115.058 115.700 -0.103 0.000 2.465 211 S HA 0.367 4.837 4.470 -0.001 0.000 0.280 211 S C -0.043 174.588 174.600 0.053 0.000 1.232 211 S CA -0.572 57.613 58.200 -0.025 0.000 1.066 211 S CB -0.614 62.565 63.200 -0.036 0.000 0.929 211 S HN 1.056 nan 8.310 nan 0.000 0.494 212 V N 3.295 123.203 119.914 -0.010 0.000 2.656 212 V HA 0.875 4.995 4.120 -0.001 0.000 0.307 212 V C 0.182 176.222 176.094 -0.090 0.000 1.051 212 V CA -0.644 61.605 62.300 -0.086 0.000 0.893 212 V CB 1.106 32.736 31.823 -0.321 0.000 0.999 212 V HN 0.895 nan 8.190 nan 0.000 0.426 213 T N 0.267 114.772 114.554 -0.083 0.000 2.910 213 T HA 0.641 4.991 4.350 -0.001 0.000 0.287 213 T C 1.283 175.945 174.700 -0.064 0.000 1.050 213 T CA 0.037 62.106 62.100 -0.053 0.000 1.011 213 T CB 1.564 70.416 68.868 -0.026 0.000 1.195 213 T HN 1.139 nan 8.240 nan 0.000 0.540 214 G N -0.142 108.640 108.800 -0.031 0.000 2.462 214 G HA2 0.013 3.972 3.960 -0.001 0.000 0.220 214 G HA3 0.013 3.972 3.960 -0.001 0.000 0.220 214 G C 1.510 176.398 174.900 -0.020 0.000 1.121 214 G CA 0.855 45.941 45.100 -0.023 0.000 0.758 214 G HN 1.117 nan 8.290 nan 0.000 0.559 215 A N 0.435 123.244 122.820 -0.018 0.000 1.935 215 A HA 0.108 4.427 4.320 -0.001 0.000 0.214 215 A C 2.584 180.163 177.584 -0.009 0.000 1.178 215 A CA 2.226 54.257 52.037 -0.010 0.000 0.640 215 A CB -0.547 18.449 19.000 -0.006 0.000 0.825 215 A HN 0.477 nan 8.150 nan 0.000 0.447 216 T N -2.779 111.763 114.554 -0.020 0.000 3.044 216 T HA -0.129 4.220 4.350 -0.001 0.000 0.255 216 T C 2.005 176.701 174.700 -0.008 0.000 1.073 216 T CA 1.146 63.238 62.100 -0.012 0.000 1.125 216 T CB -1.412 67.451 68.868 -0.008 0.000 0.908 216 T HN 0.814 nan 8.240 nan 0.000 0.480 217 C N 1.985 121.252 119.300 -0.054 0.000 2.403 217 C HA -0.002 4.457 4.460 -0.001 0.000 0.277 217 C C 2.527 177.620 174.990 0.171 0.000 1.248 217 C CA 0.824 59.820 59.018 -0.036 0.000 1.762 217 C CB -1.378 26.279 27.740 -0.139 0.000 2.014 217 C HN 0.499 nan 8.230 nan 0.000 0.486 218 K N 0.914 121.369 120.400 0.091 0.000 2.057 218 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 218 K C 2.326 178.972 176.600 0.076 0.000 1.049 218 K CA 2.027 58.362 56.287 0.080 0.000 0.931 218 K CB -0.309 32.211 32.500 0.032 0.000 0.714 218 K HN 0.731 nan 8.250 nan 0.000 0.440 219 E N 0.711 120.947 120.200 0.061 0.000 2.106 219 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 219 E C 1.838 178.469 176.600 0.052 0.000 0.984 219 E CA 0.712 57.136 56.400 0.040 0.000 0.806 219 E CB 0.098 29.811 29.700 0.023 0.000 0.750 219 E HN 0.194 nan 8.360 nan 0.000 0.458 220 L N 0.112 121.397 121.223 0.104 0.000 2.093 220 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 220 L C 2.457 179.412 176.870 0.142 0.000 1.085 220 L CA 0.910 55.819 54.840 0.115 0.000 0.755 220 L CB -0.284 41.911 42.059 0.227 0.000 0.904 220 L HN 0.195 nan 8.230 nan 0.000 0.435 221 A N -0.646 122.323 122.820 0.248 0.000 2.168 221 A HA -0.117 4.202 4.320 -0.001 0.000 0.215 221 A C 2.370 179.969 177.584 0.025 0.000 1.152 221 A CA 1.279 53.405 52.037 0.148 0.000 0.716 221 A CB -0.380 18.743 19.000 0.204 0.000 0.794 221 A HN 0.452 nan 8.150 nan 0.000 0.465 222 S N -0.634 115.077 115.700 0.019 0.000 2.558 222 S HA 0.038 4.507 4.470 -0.001 0.000 0.217 222 S C 0.601 175.193 174.600 -0.013 0.000 0.975 222 S CA -0.227 57.967 58.200 -0.010 0.000 0.912 222 S CB -0.191 63.005 63.200 -0.007 0.000 0.776 222 S HN 0.458 nan 8.310 nan 0.000 0.526 223 Q N 1.888 121.675 119.800 -0.021 0.000 2.352 223 Q HA 0.287 4.627 4.340 -0.001 0.000 0.260 223 Q C -1.783 174.204 176.000 -0.023 0.000 0.976 223 Q CA -2.011 53.771 55.803 -0.035 0.000 0.881 223 Q CB 0.603 29.293 28.738 -0.080 0.000 1.235 223 Q HN 0.187 nan 8.270 nan 0.000 0.419 224 P HA -0.095 nan 4.420 nan 0.000 0.217 224 P C 0.067 177.382 177.300 0.026 0.000 1.150 224 P CA 1.239 64.344 63.100 0.009 0.000 0.832 224 P CB 0.421 32.128 31.700 0.012 0.000 0.787 225 D N -1.279 119.139 120.400 0.029 0.000 2.368 225 D HA 0.098 4.737 4.640 -0.001 0.000 0.218 225 D C -0.170 176.200 176.300 0.117 0.000 1.112 225 D CA 0.167 54.219 54.000 0.087 0.000 0.834 225 D CB 0.741 41.618 40.800 0.127 0.000 0.953 225 D HN 0.026 nan 8.370 nan 0.000 0.505 226 V N 2.013 121.911 119.914 -0.027 0.000 2.383 226 V HA 0.090 4.209 4.120 -0.001 0.000 0.275 226 V C 0.552 176.661 176.094 0.025 0.000 1.036 226 V CA -0.239 62.003 62.300 -0.096 0.000 0.889 226 V CB 1.867 33.532 31.823 -0.264 0.000 0.985 226 V HN -0.037 nan 8.190 nan 0.000 0.459 227 D N 3.936 124.368 120.400 0.052 0.000 2.402 227 D HA 0.420 5.059 4.640 -0.001 0.000 0.216 227 D C 0.793 176.961 176.300 -0.220 0.000 1.128 227 D CA 0.892 54.925 54.000 0.056 0.000 0.833 227 D CB 1.358 42.200 40.800 0.070 0.000 0.971 227 D HN 0.788 nan 8.370 nan 0.000 0.503 228 G N 0.141 108.626 108.800 -0.525 0.000 2.302 228 G HA2 0.138 4.097 3.960 -0.001 0.000 0.276 228 G HA3 0.138 4.097 3.960 -0.001 0.000 0.276 228 G C -1.662 172.742 174.900 -0.826 0.000 1.316 228 G CA -1.090 43.290 45.100 -1.199 0.000 0.988 228 G HN 0.071 nan 8.290 nan 0.000 0.479 229 F N -0.845 119.051 119.950 -0.091 0.000 2.588 229 F HA 0.687 5.214 4.527 -0.001 0.000 0.310 229 F C -0.314 175.541 175.800 0.091 0.000 1.082 229 F CA -0.899 57.146 58.000 0.075 0.000 0.929 229 F CB 2.376 41.432 39.000 0.093 0.000 1.254 229 F HN 0.456 nan 8.300 nan 0.000 0.455 230 L N 3.947 125.358 121.223 0.312 0.000 2.277 230 L HA 0.641 4.980 4.340 -0.001 0.000 0.284 230 L C -1.017 175.958 176.870 0.175 0.000 1.028 230 L CA -0.527 54.437 54.840 0.206 0.000 0.835 230 L CB 0.941 43.091 42.059 0.152 0.000 1.215 230 L HN 0.379 nan 8.230 nan 0.000 0.425 231 V N 5.546 125.571 119.914 0.186 0.000 2.439 231 V HA 0.641 4.760 4.120 -0.001 0.000 0.282 231 V C 0.930 177.080 176.094 0.093 0.000 1.039 231 V CA 0.094 62.484 62.300 0.150 0.000 0.913 231 V CB 0.821 32.799 31.823 0.257 0.000 0.983 231 V HN 0.854 nan 8.190 nan 0.000 0.460 232 G N 3.052 111.889 108.800 0.062 0.000 3.142 232 G HA2 0.286 4.245 3.960 -0.001 0.000 0.178 232 G HA3 0.286 4.245 3.960 -0.001 0.000 0.178 232 G C 1.404 176.324 174.900 0.035 0.000 1.941 232 G CA 0.474 45.604 45.100 0.051 0.000 0.902 232 G HN 0.915 nan 8.290 nan 0.000 0.517 233 G N 0.776 109.586 108.800 0.017 0.000 2.503 233 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.221 233 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.221 233 G C 1.930 176.825 174.900 -0.009 0.000 1.131 233 G CA 1.842 46.941 45.100 -0.001 0.000 0.756 233 G HN 0.861 nan 8.290 nan 0.000 0.572 234 A N 0.761 123.590 122.820 0.015 0.000 2.121 234 A HA 0.115 4.434 4.320 -0.001 0.000 0.218 234 A C 2.550 180.159 177.584 0.041 0.000 1.154 234 A CA 1.831 53.891 52.037 0.039 0.000 0.679 234 A CB -0.366 18.675 19.000 0.067 0.000 0.795 234 A HN 0.340 nan 8.150 nan 0.000 0.458 235 S N -0.046 115.631 115.700 -0.038 0.000 2.465 235 S HA -0.070 4.399 4.470 -0.001 0.000 0.241 235 S C 1.321 175.729 174.600 -0.320 0.000 1.000 235 S CA 1.228 59.253 58.200 -0.292 0.000 0.964 235 S CB -0.302 62.821 63.200 -0.128 0.000 0.763 235 S HN 0.570 nan 8.310 nan 0.000 0.512 236 L N -0.123 120.957 121.223 -0.239 0.000 2.607 236 L HA 0.249 4.588 4.340 -0.001 0.000 0.228 236 L C 0.490 177.243 176.870 -0.194 0.000 1.123 236 L CA 0.276 54.921 54.840 -0.326 0.000 0.890 236 L CB 0.056 41.943 42.059 -0.286 0.000 1.103 236 L HN 0.092 nan 8.230 nan 0.000 0.468 237 K N -0.396 119.949 120.400 -0.091 0.000 2.306 237 K HA 0.386 4.705 4.320 -0.001 0.000 0.236 237 K C -1.916 174.702 176.600 0.030 0.000 1.013 237 K CA -1.846 54.419 56.287 -0.036 0.000 0.857 237 K CB 1.011 33.502 32.500 -0.015 0.000 1.214 237 K HN -0.394 nan 8.250 nan 0.000 0.449 238 P HA -0.091 nan 4.420 nan 0.000 0.223 238 P C 0.571 177.921 177.300 0.083 0.000 1.151 238 P CA 0.910 64.047 63.100 0.062 0.000 0.787 238 P CB 0.245 31.962 31.700 0.029 0.000 0.788 239 E N -1.396 118.845 120.200 0.069 0.000 2.236 239 E HA -0.263 4.087 4.350 -0.001 0.000 0.205 239 E C 1.570 178.241 176.600 0.117 0.000 1.028 239 E CA 0.929 57.371 56.400 0.070 0.000 0.827 239 E CB -0.546 29.188 29.700 0.055 0.000 0.735 239 E HN 0.199 nan 8.360 nan 0.000 0.470 240 F N 0.544 120.497 119.950 0.005 0.000 2.120 240 F HA -0.248 4.278 4.527 -0.001 0.000 0.300 240 F C 2.084 177.908 175.800 0.039 0.000 1.095 240 F CA 1.230 59.246 58.000 0.026 0.000 1.249 240 F CB -0.372 38.655 39.000 0.045 0.000 0.995 240 F HN -0.153 nan 8.300 nan 0.000 0.480 241 V N 0.225 120.163 119.914 0.040 0.000 2.392 241 V HA -0.315 3.804 4.120 -0.001 0.000 0.249 241 V C 2.105 178.156 176.094 -0.071 0.000 1.059 241 V CA 2.104 64.377 62.300 -0.045 0.000 1.051 241 V CB -0.806 31.031 31.823 0.023 0.000 0.658 241 V HN 0.265 nan 8.190 nan 0.000 0.455 242 D N 0.238 120.618 120.400 -0.034 0.000 2.117 242 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 242 D C 2.068 178.350 176.300 -0.031 0.000 0.987 242 D CA 1.366 55.352 54.000 -0.024 0.000 0.829 242 D CB -0.241 40.555 40.800 -0.007 0.000 0.961 242 D HN 0.423 nan 8.370 nan 0.000 0.460 243 I N 0.888 121.417 120.570 -0.068 0.000 2.226 243 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 243 I C 2.413 178.539 176.117 0.015 0.000 1.100 243 I CA 0.693 61.969 61.300 -0.040 0.000 1.374 243 I CB -0.177 37.760 38.000 -0.106 0.000 1.057 243 I HN -0.053 nan 8.210 nan 0.000 0.413 244 I N 0.934 121.385 120.570 -0.199 0.000 2.315 244 I HA -0.309 3.861 4.170 -0.001 0.000 0.251 244 I C 1.279 177.424 176.117 0.046 0.000 1.125 244 I CA 1.358 62.584 61.300 -0.123 0.000 1.392 244 I CB -0.463 37.382 38.000 -0.258 0.000 1.065 244 I HN 0.356 nan 8.210 nan 0.000 0.424 245 N N 0.898 119.604 118.700 0.009 0.000 2.276 245 N HA 0.172 4.911 4.740 -0.001 0.000 0.212 245 N C 1.493 176.997 175.510 -0.009 0.000 1.127 245 N CA 0.458 53.507 53.050 -0.002 0.000 0.834 245 N CB 0.620 39.097 38.487 -0.017 0.000 1.014 245 N HN 0.259 nan 8.380 nan 0.000 0.491 246 A N 1.015 123.872 122.820 0.061 0.000 1.972 246 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 246 A C 2.156 179.681 177.584 -0.098 0.000 1.169 246 A CA 1.164 53.245 52.037 0.073 0.000 0.635 246 A CB -0.092 19.128 19.000 0.367 0.000 0.810 246 A HN 0.074 nan 8.150 nan 0.000 0.446 247 K N -0.395 119.791 120.400 -0.358 0.000 2.426 247 K HA 0.027 4.347 4.320 -0.001 0.000 0.193 247 K C 0.313 176.765 176.600 -0.245 0.000 1.028 247 K CA 0.138 56.155 56.287 -0.450 0.000 1.047 247 K CB 0.075 32.017 32.500 -0.931 0.000 0.821 247 K HN 0.693 nan 8.250 nan 0.000 0.513 248 Q N 0.000 119.698 119.800 -0.170 0.000 2.315 248 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 248 Q CA 0.000 55.743 55.803 -0.100 0.000 1.022 248 Q CB 0.000 28.693 28.738 -0.075 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481