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 3esg_1_A DATA FIRST_RESID 3 DATA SEQUENCE AISVWRAVDY VRMPWKNGGG STEEITRDAG TGLEGFGWRL SIADIGESGG DATA SEQUENCE FSSFAGYQRV ITVIQGAGMV LTVDGEEQRG LLPLQPFAFR GDSQVSCRLI DATA SEQUENCE TGPIRDFNLI YSPERYHARL QWVDGVQRFF STAQTVLVFS VADEVKVLGE DATA SEQUENCE KLGHHDCLQV DGNAGLLDIS VTGRCCLIEL TQRG 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.572 177.584 -0.021 0.000 1.274 3 A CA 0.000 52.038 52.037 0.001 0.000 0.836 3 A CB 0.000 19.017 19.000 0.028 0.000 0.831 4 I N 2.109 122.647 120.570 -0.053 0.000 2.354 4 I HA 0.539 4.710 4.170 0.002 0.000 0.292 4 I C 0.264 176.281 176.117 -0.168 0.000 0.989 4 I CA -0.227 61.012 61.300 -0.102 0.000 1.188 4 I CB 2.162 40.102 38.000 -0.099 0.000 1.342 4 I HN 0.572 nan 8.210 nan 0.000 0.457 5 S N 4.710 120.230 115.700 -0.300 0.000 2.566 5 S HA 0.676 5.147 4.470 0.002 0.000 0.298 5 S C -0.628 173.538 174.600 -0.723 0.000 1.083 5 S CA -0.712 57.147 58.200 -0.568 0.000 0.978 5 S CB 2.427 65.065 63.200 -0.938 0.000 1.073 5 S HN 0.269 nan 8.310 nan 0.000 0.491 6 V N 2.028 121.546 119.914 -0.659 0.000 2.407 6 V HA 0.382 4.503 4.120 0.002 0.000 0.291 6 V C -1.269 174.608 176.094 -0.362 0.000 1.018 6 V CA -0.738 61.275 62.300 -0.478 0.000 0.842 6 V CB 0.833 32.532 31.823 -0.206 0.000 0.996 6 V HN 0.917 nan 8.190 nan 0.000 0.426 7 W N 4.818 126.201 121.300 0.138 0.000 2.338 7 W HA 0.609 5.270 4.660 0.001 0.000 0.307 7 W C 0.486 177.097 176.519 0.152 0.000 1.167 7 W CA -0.960 56.511 57.345 0.210 0.000 1.208 7 W CB 0.829 30.509 29.460 0.366 0.000 1.228 7 W HN 0.262 nan 8.180 nan 0.000 0.499 8 R N 2.478 123.128 120.500 0.250 0.000 2.312 8 R HA 0.342 4.683 4.340 0.002 0.000 0.311 8 R C 0.912 176.950 176.300 -0.437 0.000 1.004 8 R CA -0.296 55.784 56.100 -0.033 0.000 0.902 8 R CB 1.296 31.590 30.300 -0.010 0.000 1.073 8 R HN 0.768 nan 8.270 nan 0.000 0.457 9 A N 3.150 125.586 122.820 -0.639 0.000 1.986 9 A HA -0.176 4.145 4.320 0.002 0.000 0.220 9 A C 1.953 179.216 177.584 -0.535 0.000 1.171 9 A CA 2.098 53.502 52.037 -1.055 0.000 0.640 9 A CB -0.621 18.202 19.000 -0.295 0.000 0.811 9 A HN 0.614 nan 8.150 nan 0.000 0.451 10 V N -2.324 117.441 119.914 -0.249 0.000 2.720 10 V HA -0.167 3.953 4.120 0.002 0.000 0.256 10 V C 1.100 177.154 176.094 -0.065 0.000 1.082 10 V CA 2.273 64.513 62.300 -0.101 0.000 1.101 10 V CB -0.701 31.092 31.823 -0.049 0.000 0.693 10 V HN 0.438 nan 8.190 nan 0.000 0.479 11 D N -1.533 118.811 120.400 -0.092 0.000 2.339 11 D HA 0.112 4.753 4.640 0.002 0.000 0.217 11 D C 0.081 176.466 176.300 0.142 0.000 1.050 11 D CA 0.028 54.046 54.000 0.030 0.000 0.856 11 D CB -0.136 40.711 40.800 0.078 0.000 0.922 11 D HN 0.502 nan 8.370 nan 0.000 0.518 12 Y N 1.160 121.511 120.300 0.086 0.000 2.465 12 Y HA 0.094 4.645 4.550 0.002 0.000 0.331 12 Y C 0.899 176.823 175.900 0.040 0.000 1.102 12 Y CA -0.979 57.159 58.100 0.062 0.000 1.358 12 Y CB 0.211 38.728 38.460 0.095 0.000 1.213 12 Y HN -0.328 nan 8.280 nan 0.000 0.525 13 V N 5.954 125.974 119.914 0.175 0.000 2.470 13 V HA 0.149 4.270 4.120 0.002 0.000 0.276 13 V C 0.476 176.618 176.094 0.080 0.000 1.040 13 V CA -0.540 61.816 62.300 0.093 0.000 1.008 13 V CB 0.377 32.225 31.823 0.042 0.000 0.990 13 V HN 0.649 nan 8.190 nan 0.000 0.477 14 R N 5.938 126.485 120.500 0.078 0.000 2.346 14 R HA 0.679 5.020 4.340 0.002 0.000 0.311 14 R C -0.896 175.436 176.300 0.052 0.000 0.983 14 R CA -0.551 55.589 56.100 0.066 0.000 0.880 14 R CB 0.957 31.296 30.300 0.065 0.000 1.100 14 R HN 0.703 nan 8.270 nan 0.000 0.453 15 M N 6.138 125.775 119.600 0.061 0.000 2.263 15 M HA 0.387 4.868 4.480 0.002 0.000 0.295 15 M C -2.295 174.066 176.300 0.102 0.000 1.028 15 M CA -2.181 53.162 55.300 0.072 0.000 0.921 15 M CB 2.629 35.272 32.600 0.071 0.000 1.601 15 M HN 0.468 nan 8.290 nan 0.000 0.440 16 P HA 0.059 nan 4.420 nan 0.000 0.275 16 P C -1.185 176.252 177.300 0.228 0.000 1.228 16 P CA -0.131 63.015 63.100 0.076 0.000 0.786 16 P CB 0.450 32.173 31.700 0.040 0.000 0.927 17 W N 2.298 123.608 121.300 0.017 0.000 2.150 17 W HA 0.201 4.862 4.660 0.001 0.000 0.341 17 W C 1.932 178.461 176.519 0.016 0.000 1.276 17 W CA -0.765 56.590 57.345 0.017 0.000 1.238 17 W CB -0.346 29.128 29.460 0.024 0.000 1.128 17 W HN 0.580 nan 8.180 nan 0.000 0.581 18 K N 1.709 122.241 120.400 0.220 0.000 2.074 18 K HA -0.282 4.039 4.320 0.002 0.000 0.209 18 K C 1.358 178.034 176.600 0.128 0.000 1.048 18 K CA 2.143 58.502 56.287 0.120 0.000 0.926 18 K CB -0.151 32.380 32.500 0.052 0.000 0.713 18 K HN 0.502 nan 8.250 nan 0.000 0.444 19 N N -0.639 118.163 118.700 0.170 0.000 2.461 19 N HA 0.019 4.760 4.740 0.002 0.000 0.188 19 N C 0.901 176.507 175.510 0.160 0.000 1.134 19 N CA 0.966 54.106 53.050 0.150 0.000 0.878 19 N CB 0.284 38.862 38.487 0.151 0.000 0.972 19 N HN 0.376 nan 8.380 nan 0.000 0.456 20 G N -1.276 107.628 108.800 0.174 0.000 2.189 20 G HA2 -0.267 3.694 3.960 0.002 0.000 0.267 20 G HA3 -0.267 3.694 3.960 0.002 0.000 0.267 20 G C 0.869 175.812 174.900 0.071 0.000 0.975 20 G CA 0.300 45.463 45.100 0.104 0.000 0.644 20 G HN 0.730 nan 8.290 nan 0.000 0.537 21 G N -0.391 108.509 108.800 0.168 0.000 3.026 21 G HA2 0.604 4.565 3.960 0.002 0.000 0.208 21 G HA3 0.604 4.565 3.960 0.002 0.000 0.208 21 G C 0.856 175.600 174.900 -0.260 0.000 1.169 21 G CA 1.432 46.589 45.100 0.095 0.000 0.788 21 G HN 1.781 nan 8.290 nan 0.000 0.533 22 G N -1.132 107.283 108.800 -0.641 0.000 2.323 22 G HA2 0.557 4.518 3.960 0.002 0.000 0.291 22 G HA3 0.557 4.518 3.960 0.002 0.000 0.291 22 G C -0.946 173.097 174.900 -1.428 0.000 1.278 22 G CA 0.347 44.652 45.100 -1.326 0.000 0.860 22 G HN 1.123 nan 8.290 nan 0.000 0.504 23 S N -2.037 112.852 115.700 -1.351 0.000 2.615 23 S HA 0.851 5.322 4.470 0.002 0.000 0.269 23 S C -1.144 173.398 174.600 -0.098 0.000 1.161 23 S CA -0.250 57.597 58.200 -0.590 0.000 0.817 23 S CB 1.834 64.895 63.200 -0.232 0.000 1.131 23 S HN 1.218 nan 8.310 nan 0.000 0.467 24 T N 1.361 116.020 114.554 0.174 0.000 2.886 24 T HA 0.534 4.885 4.350 0.002 0.000 0.292 24 T C -1.383 173.365 174.700 0.081 0.000 1.012 24 T CA -0.610 61.602 62.100 0.186 0.000 0.982 24 T CB 1.557 70.573 68.868 0.245 0.000 1.018 24 T HN 0.668 nan 8.240 nan 0.000 0.451 25 E N 1.867 122.093 120.200 0.044 0.000 2.134 25 E HA 0.326 4.677 4.350 0.002 0.000 0.278 25 E C -0.466 176.074 176.600 -0.100 0.000 0.959 25 E CA -0.660 55.757 56.400 0.028 0.000 0.783 25 E CB 1.478 31.250 29.700 0.121 0.000 1.095 25 E HN 0.520 nan 8.360 nan 0.000 0.399 26 E N 3.509 123.639 120.200 -0.116 0.000 2.289 26 E HA 0.115 4.466 4.350 0.002 0.000 0.278 26 E C -0.240 176.130 176.600 -0.383 0.000 1.032 26 E CA 0.211 56.476 56.400 -0.226 0.000 0.854 26 E CB 0.631 30.228 29.700 -0.171 0.000 1.046 26 E HN 0.549 nan 8.360 nan 0.000 0.409 27 I N 2.446 122.718 120.570 -0.497 0.000 3.194 27 I HA 0.195 4.366 4.170 0.002 0.000 0.271 27 I C 0.623 176.448 176.117 -0.487 0.000 1.150 27 I CA 0.124 61.036 61.300 -0.647 0.000 1.440 27 I CB 0.731 38.369 38.000 -0.602 0.000 1.276 27 I HN 0.541 nan 8.210 nan 0.000 0.457 28 T N 0.795 115.142 114.554 -0.344 0.000 2.927 28 T HA 0.428 4.779 4.350 0.002 0.000 0.350 28 T C -1.780 172.824 174.700 -0.160 0.000 1.746 28 T CA -0.773 61.152 62.100 -0.292 0.000 1.081 28 T CB 1.216 70.020 68.868 -0.107 0.000 1.551 28 T HN 0.426 nan 8.240 nan 0.000 0.489 29 R N 1.769 122.049 120.500 -0.368 0.000 2.781 29 R HA 0.718 5.059 4.340 0.002 0.000 0.269 29 R C -1.037 174.555 176.300 -1.180 0.000 1.025 29 R CA -0.989 54.656 56.100 -0.760 0.000 0.914 29 R CB 0.788 30.740 30.300 -0.579 0.000 1.236 29 R HN 0.611 nan 8.270 nan 0.000 0.465 30 D N 0.835 120.208 120.400 -1.712 0.000 2.414 30 D HA 0.119 4.760 4.640 0.002 0.000 0.259 30 D C 0.739 176.761 176.300 -0.462 0.000 1.269 30 D CA -0.051 53.242 54.000 -1.178 0.000 1.028 30 D CB 0.634 40.685 40.800 -1.248 0.000 1.093 30 D HN 0.606 nan 8.370 nan 0.000 0.545 31 A N -0.968 121.718 122.820 -0.224 0.000 2.119 31 A HA 0.390 4.711 4.320 0.002 0.000 0.216 31 A C 1.432 178.980 177.584 -0.060 0.000 1.152 31 A CA 1.215 53.192 52.037 -0.100 0.000 0.708 31 A CB -1.245 17.738 19.000 -0.029 0.000 0.805 31 A HN 1.276 nan 8.150 nan 0.000 0.460 32 G N -1.359 107.416 108.800 -0.041 0.000 2.796 32 G HA2 0.085 4.046 3.960 0.002 0.000 0.226 32 G HA3 0.085 4.046 3.960 0.002 0.000 0.226 32 G C 0.048 174.958 174.900 0.017 0.000 1.381 32 G CA 0.220 45.329 45.100 0.015 0.000 0.867 32 G HN 1.734 nan 8.290 nan 0.000 0.552 33 T N -2.964 111.595 114.554 0.010 0.000 2.907 33 T HA 0.692 5.043 4.350 0.002 0.000 0.292 33 T C 1.638 176.330 174.700 -0.014 0.000 1.043 33 T CA 0.318 62.417 62.100 -0.002 0.000 1.003 33 T CB 1.633 70.499 68.868 -0.003 0.000 1.084 33 T HN 2.042 nan 8.240 nan 0.000 0.483 34 G N 0.595 109.387 108.800 -0.014 0.000 2.440 34 G HA2 -0.123 3.838 3.960 0.002 0.000 0.218 34 G HA3 -0.123 3.838 3.960 0.002 0.000 0.218 34 G C 1.189 176.075 174.900 -0.023 0.000 1.154 34 G CA 0.745 45.834 45.100 -0.018 0.000 0.767 34 G HN 0.605 nan 8.290 nan 0.000 0.552 35 L N -0.119 121.091 121.223 -0.022 0.000 2.072 35 L HA 0.115 4.456 4.340 0.002 0.000 0.205 35 L C 2.310 179.162 176.870 -0.029 0.000 1.079 35 L CA 1.540 56.366 54.840 -0.024 0.000 0.752 35 L CB -0.014 42.031 42.059 -0.022 0.000 0.906 35 L HN 0.118 nan 8.230 nan 0.000 0.436 36 E N -0.965 119.218 120.200 -0.029 0.000 2.489 36 E HA 0.292 4.643 4.350 0.002 0.000 0.204 36 E C 1.070 177.630 176.600 -0.067 0.000 1.006 36 E CA 0.609 56.994 56.400 -0.026 0.000 0.936 36 E CB 0.363 30.057 29.700 -0.010 0.000 1.002 36 E HN 0.354 nan 8.360 nan 0.000 0.488 37 G N 2.270 111.021 108.800 -0.083 0.000 2.593 37 G HA2 -0.294 3.667 3.960 0.002 0.000 0.237 37 G HA3 -0.294 3.667 3.960 0.002 0.000 0.237 37 G C 0.037 174.866 174.900 -0.118 0.000 1.312 37 G CA -0.258 44.752 45.100 -0.149 0.000 0.896 37 G HN 0.229 nan 8.290 nan 0.000 0.574 38 F N 0.510 120.440 119.950 -0.032 0.000 2.589 38 F HA 0.518 5.046 4.527 0.001 0.000 0.352 38 F C 1.381 177.220 175.800 0.064 0.000 1.168 38 F CA -0.049 57.903 58.000 -0.081 0.000 1.353 38 F CB 0.325 39.211 39.000 -0.191 0.000 1.116 38 F HN 0.870 nan 8.300 nan 0.000 0.608 39 G N 2.015 111.014 108.800 0.331 0.000 2.833 39 G HA2 0.133 4.094 3.960 0.002 0.000 0.210 39 G HA3 0.133 4.094 3.960 0.002 0.000 0.210 39 G C -0.465 174.723 174.900 0.479 0.000 1.139 39 G CA 0.065 45.458 45.100 0.487 0.000 0.771 39 G HN 0.891 nan 8.290 nan 0.000 0.535 40 W N -0.980 120.420 121.300 0.166 0.000 3.213 40 W HA 0.778 5.439 4.660 0.002 0.000 0.318 40 W C -1.591 174.733 176.519 -0.326 0.000 1.248 40 W CA -1.356 55.944 57.345 -0.075 0.000 1.187 40 W CB 0.977 30.233 29.460 -0.340 0.000 1.403 40 W HN -0.074 nan 8.180 nan 0.000 0.556 41 R N 2.141 122.592 120.500 -0.081 0.000 2.566 41 R HA 0.562 4.903 4.340 0.002 0.000 0.271 41 R C -2.200 173.942 176.300 -0.262 0.000 1.071 41 R CA -0.700 55.148 56.100 -0.420 0.000 0.915 41 R CB 2.130 31.675 30.300 -1.259 0.000 1.228 41 R HN 0.497 nan 8.270 nan 0.000 0.449 42 L N 2.739 123.845 121.223 -0.195 0.000 2.329 42 L HA 0.615 4.956 4.340 0.002 0.000 0.279 42 L C -0.414 176.233 176.870 -0.372 0.000 1.014 42 L CA -0.012 54.626 54.840 -0.337 0.000 0.814 42 L CB 1.880 43.832 42.059 -0.178 0.000 1.257 42 L HN 0.894 nan 8.230 nan 0.000 0.424 43 S N 2.069 117.502 115.700 -0.445 0.000 2.643 43 S HA 0.774 5.245 4.470 0.002 0.000 0.270 43 S C -0.946 173.493 174.600 -0.269 0.000 1.166 43 S CA -0.871 57.127 58.200 -0.336 0.000 0.815 43 S CB 1.158 64.183 63.200 -0.290 0.000 1.139 43 S HN 0.303 nan 8.310 nan 0.000 0.472 44 I N 1.215 121.703 120.570 -0.136 0.000 2.389 44 I HA 0.619 4.790 4.170 0.002 0.000 0.288 44 I C -0.010 176.122 176.117 0.025 0.000 0.999 44 I CA -0.860 60.424 61.300 -0.027 0.000 1.129 44 I CB 1.702 39.739 38.000 0.061 0.000 1.288 44 I HN 0.908 nan 8.210 nan 0.000 0.444 45 A N 4.440 127.293 122.820 0.054 0.000 2.289 45 A HA 0.475 4.796 4.320 0.002 0.000 0.298 45 A C -0.786 176.864 177.584 0.111 0.000 1.208 45 A CA -0.422 51.706 52.037 0.152 0.000 0.845 45 A CB 0.210 19.322 19.000 0.186 0.000 1.125 45 A HN 0.644 nan 8.150 nan 0.000 0.517 46 D N 2.338 122.743 120.400 0.008 0.000 2.412 46 D HA 0.428 5.069 4.640 0.002 0.000 0.224 46 D C -0.432 175.716 176.300 -0.254 0.000 1.093 46 D CA 0.313 54.264 54.000 -0.082 0.000 0.850 46 D CB 0.646 41.372 40.800 -0.123 0.000 1.046 46 D HN 0.435 nan 8.370 nan 0.000 0.507 47 I N 1.961 122.483 120.570 -0.081 0.000 2.301 47 I HA 0.283 4.454 4.170 0.002 0.000 0.292 47 I C 1.561 177.634 176.117 -0.073 0.000 1.046 47 I CA -0.249 61.014 61.300 -0.061 0.000 1.282 47 I CB 1.703 39.844 38.000 0.236 0.000 1.409 47 I HN 0.470 nan 8.210 nan 0.000 0.484 48 G N 5.145 113.848 108.800 -0.162 0.000 2.719 48 G HA2 0.167 4.128 3.960 0.002 0.000 0.211 48 G HA3 0.167 4.128 3.960 0.002 0.000 0.211 48 G C 0.396 175.284 174.900 -0.021 0.000 1.140 48 G CA 0.130 45.174 45.100 -0.094 0.000 0.790 48 G HN 0.586 nan 8.290 nan 0.000 0.529 49 E N -0.207 120.006 120.200 0.021 0.000 2.383 49 E HA 0.431 4.782 4.350 0.002 0.000 0.275 49 E C -0.950 175.711 176.600 0.102 0.000 0.918 49 E CA -0.678 55.756 56.400 0.056 0.000 0.764 49 E CB 1.980 31.716 29.700 0.061 0.000 1.252 49 E HN 0.013 nan 8.360 nan 0.000 0.449 50 S N 0.585 116.329 115.700 0.073 0.000 2.563 50 S HA 0.544 5.015 4.470 0.002 0.000 0.284 50 S C 0.212 174.865 174.600 0.087 0.000 1.331 50 S CA 0.441 58.681 58.200 0.067 0.000 1.047 50 S CB 0.805 64.021 63.200 0.026 0.000 0.859 50 S HN 0.705 nan 8.310 nan 0.000 0.514 51 G N 0.515 109.361 108.800 0.076 0.000 2.324 51 G HA2 0.469 4.430 3.960 0.002 0.000 0.293 51 G HA3 0.469 4.430 3.960 0.002 0.000 0.293 51 G C -0.504 174.428 174.900 0.054 0.000 1.297 51 G CA -0.465 44.683 45.100 0.080 0.000 0.853 51 G HN 0.910 nan 8.290 nan 0.000 0.535 52 G N -1.107 107.731 108.800 0.064 0.000 2.503 52 G HA2 0.561 4.522 3.960 0.002 0.000 0.257 52 G HA3 0.561 4.522 3.960 0.002 0.000 0.257 52 G C -0.678 174.349 174.900 0.212 0.000 1.214 52 G CA -0.288 44.836 45.100 0.041 0.000 0.839 52 G HN 0.370 nan 8.290 nan 0.000 0.559 53 F N 0.023 119.963 119.950 -0.017 0.000 2.399 53 F HA 0.451 4.979 4.527 0.002 0.000 0.328 53 F C 1.140 176.888 175.800 -0.087 0.000 1.084 53 F CA -1.404 56.566 58.000 -0.049 0.000 1.053 53 F CB 1.503 40.538 39.000 0.058 0.000 1.209 53 F HN 0.261 nan 8.300 nan 0.000 0.502 54 S N 0.578 116.275 115.700 -0.006 0.000 2.584 54 S HA 0.253 4.724 4.470 0.002 0.000 0.270 54 S C 0.034 174.529 174.600 -0.175 0.000 1.346 54 S CA -0.484 57.595 58.200 -0.202 0.000 1.018 54 S CB 0.567 63.489 63.200 -0.463 0.000 0.899 54 S HN 0.517 nan 8.310 nan 0.000 0.542 55 S N 0.528 116.044 115.700 -0.307 0.000 2.651 55 S HA 0.626 5.097 4.470 0.002 0.000 0.291 55 S C -0.904 173.360 174.600 -0.559 0.000 1.141 55 S CA -0.506 57.580 58.200 -0.190 0.000 1.027 55 S CB 0.306 63.468 63.200 -0.063 0.000 1.043 55 S HN 0.539 nan 8.310 nan 0.000 0.530 56 F N 1.248 121.202 119.950 0.006 0.000 2.769 56 F HA 0.411 4.939 4.527 0.001 0.000 0.358 56 F C 0.500 176.382 175.800 0.137 0.000 1.285 56 F CA -0.834 57.156 58.000 -0.017 0.000 1.199 56 F CB 0.297 39.201 39.000 -0.160 0.000 1.558 56 F HN 0.639 nan 8.300 nan 0.000 0.583 57 A N 0.889 123.829 122.820 0.199 0.000 2.566 57 A HA 0.414 4.735 4.320 0.002 0.000 0.245 57 A C 1.433 179.124 177.584 0.179 0.000 1.056 57 A CA 1.206 53.333 52.037 0.151 0.000 0.757 57 A CB -0.446 18.593 19.000 0.065 0.000 0.979 57 A HN 1.559 nan 8.150 nan 0.000 0.508 58 G N 1.100 109.938 108.800 0.064 0.000 2.234 58 G HA2 -0.248 3.713 3.960 0.002 0.000 0.235 58 G HA3 -0.248 3.713 3.960 0.002 0.000 0.235 58 G C 0.092 174.854 174.900 -0.230 0.000 0.997 58 G CA 0.505 45.545 45.100 -0.100 0.000 0.623 58 G HN 0.813 nan 8.290 nan 0.000 0.514 59 Y N 0.349 120.603 120.300 -0.076 0.000 2.403 59 Y HA 0.685 5.236 4.550 0.001 0.000 0.323 59 Y C 0.588 176.308 175.900 -0.300 0.000 1.226 59 Y CA -0.542 57.452 58.100 -0.176 0.000 1.235 59 Y CB 1.368 39.757 38.460 -0.118 0.000 1.248 59 Y HN 0.187 nan 8.280 nan 0.000 0.489 60 Q N 1.982 121.540 119.800 -0.402 0.000 2.282 60 Q HA 0.489 4.830 4.340 0.002 0.000 0.260 60 Q C -1.412 174.266 176.000 -0.537 0.000 0.964 60 Q CA -0.640 54.838 55.803 -0.542 0.000 0.880 60 Q CB 1.091 29.324 28.738 -0.843 0.000 1.286 60 Q HN 0.618 nan 8.270 nan 0.000 0.445 61 R N 1.771 121.931 120.500 -0.566 0.000 2.711 61 R HA 0.786 5.127 4.340 0.002 0.000 0.284 61 R C -1.220 174.783 176.300 -0.497 0.000 0.968 61 R CA -1.035 54.686 56.100 -0.631 0.000 0.924 61 R CB 2.044 31.689 30.300 -1.092 0.000 1.162 61 R HN 0.434 nan 8.270 nan 0.000 0.465 62 V N 4.236 123.979 119.914 -0.285 0.000 2.569 62 V HA 0.471 4.592 4.120 0.002 0.000 0.301 62 V C -0.218 175.863 176.094 -0.021 0.000 1.044 62 V CA -0.789 61.446 62.300 -0.108 0.000 0.874 62 V CB 1.717 33.528 31.823 -0.020 0.000 1.002 62 V HN 0.688 nan 8.190 nan 0.000 0.424 63 I N 1.278 121.958 120.570 0.184 0.000 2.740 63 I HA 0.961 5.132 4.170 0.002 0.000 0.303 63 I C -0.594 175.727 176.117 0.341 0.000 1.044 63 I CA -0.378 61.066 61.300 0.241 0.000 1.064 63 I CB 2.883 41.106 38.000 0.371 0.000 1.249 63 I HN 0.512 nan 8.210 nan 0.000 0.433 64 T N 3.699 118.453 114.554 0.332 0.000 2.991 64 T HA 0.327 4.678 4.350 0.002 0.000 0.303 64 T C -0.470 174.371 174.700 0.234 0.000 1.015 64 T CA -0.434 61.858 62.100 0.320 0.000 1.007 64 T CB 1.837 71.005 68.868 0.499 0.000 1.034 64 T HN 0.466 nan 8.240 nan 0.000 0.446 65 V N 4.857 124.856 119.914 0.141 0.000 2.493 65 V HA 0.128 4.249 4.120 0.002 0.000 0.292 65 V C 1.397 177.536 176.094 0.076 0.000 1.016 65 V CA 0.462 62.829 62.300 0.111 0.000 1.097 65 V CB -0.131 31.736 31.823 0.073 0.000 0.947 65 V HN 0.904 nan 8.190 nan 0.000 0.479 66 I N 1.447 122.099 120.570 0.136 0.000 4.227 66 I HA 0.466 4.637 4.170 0.002 0.000 0.334 66 I C 0.470 176.712 176.117 0.209 0.000 1.341 66 I CA 0.145 61.542 61.300 0.162 0.000 1.123 66 I CB 0.467 38.607 38.000 0.232 0.000 1.097 66 I HN 0.605 nan 8.210 nan 0.000 0.399 67 Q N 1.462 121.367 119.800 0.175 0.000 2.353 67 Q HA 0.563 4.904 4.340 0.002 0.000 0.275 67 Q C -0.471 175.597 176.000 0.114 0.000 1.029 67 Q CA -0.041 55.864 55.803 0.170 0.000 0.848 67 Q CB 2.454 31.324 28.738 0.220 0.000 1.390 67 Q HN 0.506 nan 8.270 nan 0.000 0.401 68 G N 0.769 109.621 108.800 0.087 0.000 2.712 68 G HA2 -0.022 3.939 3.960 0.002 0.000 0.683 68 G HA3 -0.022 3.939 3.960 0.002 0.000 0.683 68 G C 0.050 174.977 174.900 0.046 0.000 1.320 68 G CA -0.182 44.954 45.100 0.060 0.000 0.847 68 G HN 0.941 nan 8.290 nan 0.000 0.553 69 A N -0.384 122.455 122.820 0.032 0.000 2.178 69 A HA 0.724 5.045 4.320 0.002 0.000 0.211 69 A C 1.933 179.525 177.584 0.014 0.000 1.157 69 A CA 2.031 54.079 52.037 0.019 0.000 0.780 69 A CB -0.421 18.586 19.000 0.012 0.000 0.828 69 A HN 2.914 nan 8.150 nan 0.000 0.476 70 G N -1.878 106.935 108.800 0.023 0.000 2.347 70 G HA2 0.487 4.448 3.960 0.002 0.000 0.477 70 G HA3 0.487 4.448 3.960 0.002 0.000 0.477 70 G C -0.899 174.011 174.900 0.017 0.000 1.349 70 G CA -0.258 44.853 45.100 0.019 0.000 1.000 70 G HN 1.229 nan 8.290 nan 0.000 0.605 71 M N -2.010 117.595 119.600 0.008 0.000 2.843 71 M HA 0.889 5.370 4.480 0.002 0.000 0.273 71 M C -0.963 175.308 176.300 -0.048 0.000 1.286 71 M CA -1.242 54.055 55.300 -0.005 0.000 0.807 71 M CB 1.231 33.848 32.600 0.028 0.000 1.684 71 M HN 0.965 nan 8.290 nan 0.000 0.458 72 V N 1.781 121.652 119.914 -0.071 0.000 2.448 72 V HA 0.622 4.743 4.120 0.002 0.000 0.295 72 V C -0.852 175.142 176.094 -0.167 0.000 1.025 72 V CA -0.609 61.621 62.300 -0.117 0.000 0.859 72 V CB 1.625 33.391 31.823 -0.094 0.000 0.988 72 V HN 0.735 nan 8.190 nan 0.000 0.431 73 L N 3.808 124.891 121.223 -0.235 0.000 2.325 73 L HA 0.603 4.944 4.340 0.002 0.000 0.278 73 L C 0.050 176.763 176.870 -0.262 0.000 1.023 73 L CA -0.242 54.417 54.840 -0.302 0.000 0.811 73 L CB 2.212 44.038 42.059 -0.388 0.000 1.249 73 L HN 0.579 nan 8.230 nan 0.000 0.431 74 T N 2.475 116.884 114.554 -0.241 0.000 2.770 74 T HA 0.427 4.778 4.350 0.002 0.000 0.283 74 T C -0.314 174.289 174.700 -0.162 0.000 0.988 74 T CA -0.365 61.633 62.100 -0.171 0.000 0.957 74 T CB 1.592 70.383 68.868 -0.129 0.000 0.930 74 T HN 0.168 nan 8.240 nan 0.000 0.443 75 V N 5.008 124.858 119.914 -0.106 0.000 2.357 75 V HA 0.296 4.417 4.120 0.002 0.000 0.284 75 V C 0.466 176.557 176.094 -0.005 0.000 1.018 75 V CA -0.614 61.656 62.300 -0.050 0.000 0.841 75 V CB 0.877 32.717 31.823 0.027 0.000 0.991 75 V HN 0.977 nan 8.190 nan 0.000 0.437 76 D N 4.619 125.020 120.400 0.001 0.000 3.574 76 D HA -0.248 4.393 4.640 0.002 0.000 0.153 76 D C 1.495 177.793 176.300 -0.004 0.000 0.965 76 D CA 2.063 56.070 54.000 0.011 0.000 1.047 76 D CB -0.778 40.042 40.800 0.034 0.000 0.492 76 D HN 0.810 nan 8.370 nan 0.000 0.492 77 G N 0.936 109.739 108.800 0.004 0.000 3.189 77 G HA2 0.208 4.169 3.960 0.002 0.000 0.225 77 G HA3 0.208 4.169 3.960 0.002 0.000 0.225 77 G C 0.310 175.207 174.900 -0.004 0.000 1.159 77 G CA 0.130 45.228 45.100 -0.003 0.000 0.763 77 G HN 0.335 nan 8.290 nan 0.000 0.549 78 E N 1.085 121.285 120.200 0.000 0.000 2.425 78 E HA 0.203 4.554 4.350 0.002 0.000 0.258 78 E C 0.434 177.021 176.600 -0.021 0.000 1.151 78 E CA -0.152 56.249 56.400 0.001 0.000 0.958 78 E CB 0.596 30.308 29.700 0.020 0.000 0.968 78 E HN 0.616 nan 8.360 nan 0.000 0.451 79 E N 1.462 121.649 120.200 -0.022 0.000 2.422 79 E HA -0.060 4.291 4.350 0.002 0.000 0.260 79 E C -0.511 176.052 176.600 -0.062 0.000 1.108 79 E CA -0.248 56.130 56.400 -0.036 0.000 0.943 79 E CB 0.398 30.081 29.700 -0.028 0.000 0.961 79 E HN 0.297 nan 8.360 nan 0.000 0.443 80 Q N 0.683 120.440 119.800 -0.072 0.000 2.386 80 Q HA 0.020 4.361 4.340 0.002 0.000 0.282 80 Q C -0.234 175.689 176.000 -0.128 0.000 1.050 80 Q CA 0.564 56.305 55.803 -0.103 0.000 0.918 80 Q CB 0.626 29.311 28.738 -0.088 0.000 1.266 80 Q HN 0.397 nan 8.270 nan 0.000 0.423 81 R N 0.586 120.971 120.500 -0.192 0.000 2.513 81 R HA 0.470 4.811 4.340 0.002 0.000 0.301 81 R C -0.836 175.318 176.300 -0.243 0.000 0.968 81 R CA -0.426 55.525 56.100 -0.248 0.000 0.872 81 R CB 1.295 31.339 30.300 -0.427 0.000 1.177 81 R HN 0.737 nan 8.270 nan 0.000 0.444 82 G N 3.887 112.582 108.800 -0.176 0.000 2.353 82 G HA2 0.422 4.383 3.960 0.002 0.000 0.284 82 G HA3 0.422 4.383 3.960 0.002 0.000 0.284 82 G C -1.073 173.744 174.900 -0.138 0.000 1.172 82 G CA -0.478 44.544 45.100 -0.131 0.000 0.854 82 G HN 0.334 nan 8.290 nan 0.000 0.485 83 L N 2.577 123.736 121.223 -0.107 0.000 2.276 83 L HA 0.423 4.764 4.340 0.002 0.000 0.286 83 L C 0.316 177.173 176.870 -0.021 0.000 1.024 83 L CA -0.180 54.625 54.840 -0.059 0.000 0.826 83 L CB 1.347 43.393 42.059 -0.022 0.000 1.211 83 L HN 0.355 nan 8.230 nan 0.000 0.422 84 L N 4.670 125.881 121.223 -0.020 0.000 2.416 84 L HA 0.527 4.868 4.340 0.002 0.000 0.262 84 L C -1.926 174.929 176.870 -0.026 0.000 1.093 84 L CA -1.963 52.865 54.840 -0.019 0.000 0.801 84 L CB 1.046 43.092 42.059 -0.023 0.000 1.191 84 L HN 0.359 nan 8.230 nan 0.000 0.459 85 P HA 0.025 nan 4.420 nan 0.000 0.262 85 P C -0.027 177.189 177.300 -0.141 0.000 1.182 85 P CA 0.273 63.338 63.100 -0.057 0.000 0.761 85 P CB 0.231 31.910 31.700 -0.035 0.000 0.795 86 L N -0.077 120.992 121.223 -0.256 0.000 4.232 86 L HA -0.241 4.100 4.340 0.002 0.000 0.415 86 L C -0.092 176.498 176.870 -0.467 0.000 1.168 86 L CA 0.558 55.051 54.840 -0.578 0.000 0.966 86 L CB -1.500 40.199 42.059 -0.601 0.000 2.052 86 L HN 0.511 nan 8.230 nan 0.000 0.887 87 Q N 1.307 120.991 119.800 -0.194 0.000 2.400 87 Q HA 0.424 4.765 4.340 0.002 0.000 0.255 87 Q C -2.025 174.025 176.000 0.084 0.000 1.008 87 Q CA -1.705 54.069 55.803 -0.049 0.000 0.841 87 Q CB 1.209 29.950 28.738 0.006 0.000 1.220 87 Q HN 0.111 nan 8.270 nan 0.000 0.474 88 P HA 0.178 nan 4.420 nan 0.000 0.271 88 P C -0.850 176.670 177.300 0.366 0.000 1.216 88 P CA -0.249 63.056 63.100 0.342 0.000 0.776 88 P CB 0.531 32.503 31.700 0.454 0.000 0.881 89 F N 2.466 122.547 119.950 0.219 0.000 2.536 89 F HA 0.602 5.129 4.527 0.001 0.000 0.322 89 F C -1.106 174.876 175.800 0.304 0.000 1.144 89 F CA -1.132 57.004 58.000 0.228 0.000 0.924 89 F CB 1.485 40.611 39.000 0.210 0.000 1.181 89 F HN 0.428 nan 8.300 nan 0.000 0.438 90 A N 6.743 129.280 122.820 -0.471 0.000 2.301 90 A HA 0.811 5.132 4.320 0.002 0.000 0.312 90 A C -1.392 175.847 177.584 -0.575 0.000 1.182 90 A CA -0.316 51.481 52.037 -0.400 0.000 0.826 90 A CB 0.155 19.050 19.000 -0.175 0.000 1.134 90 A HN 0.923 nan 8.150 nan 0.000 0.501 91 F N -0.604 119.057 119.950 -0.481 0.000 2.693 91 F HA 0.700 5.228 4.527 0.002 0.000 0.309 91 F C -0.394 175.332 175.800 -0.122 0.000 1.129 91 F CA -1.303 56.513 58.000 -0.307 0.000 0.948 91 F CB 1.228 40.094 39.000 -0.223 0.000 1.315 91 F HN 0.508 nan 8.300 nan 0.000 0.447 92 R N 0.509 121.045 120.500 0.060 0.000 2.490 92 R HA 0.356 4.696 4.340 0.002 0.000 0.280 92 R C 1.202 177.544 176.300 0.071 0.000 1.077 92 R CA 0.244 56.341 56.100 -0.006 0.000 1.065 92 R CB 1.073 31.402 30.300 0.048 0.000 1.003 92 R HN 1.051 nan 8.270 nan 0.000 0.470 93 G N 1.660 110.473 108.800 0.021 0.000 2.470 93 G HA2 -0.241 3.720 3.960 0.002 0.000 0.220 93 G HA3 -0.241 3.720 3.960 0.002 0.000 0.220 93 G C 0.686 175.708 174.900 0.205 0.000 1.121 93 G CA 0.387 45.594 45.100 0.178 0.000 0.766 93 G HN 0.560 nan 8.290 nan 0.000 0.553 94 D N 0.532 121.014 120.400 0.138 0.000 2.218 94 D HA -0.002 4.639 4.640 0.002 0.000 0.204 94 D C 1.581 177.949 176.300 0.114 0.000 0.976 94 D CA 0.362 54.423 54.000 0.102 0.000 0.853 94 D CB -0.077 40.764 40.800 0.069 0.000 0.939 94 D HN 0.151 nan 8.370 nan 0.000 0.481 95 S N 0.598 116.399 115.700 0.168 0.000 2.572 95 S HA 0.009 4.480 4.470 0.002 0.000 0.279 95 S C 0.243 174.930 174.600 0.144 0.000 1.341 95 S CA -0.346 57.952 58.200 0.163 0.000 1.043 95 S CB 1.213 64.546 63.200 0.222 0.000 0.887 95 S HN 0.109 nan 8.310 nan 0.000 0.516 96 Q N 2.564 122.413 119.800 0.082 0.000 2.314 96 Q HA 0.352 4.693 4.340 0.002 0.000 0.257 96 Q C -1.443 174.566 176.000 0.015 0.000 0.975 96 Q CA -0.130 55.703 55.803 0.049 0.000 0.933 96 Q CB 0.694 29.443 28.738 0.018 0.000 1.195 96 Q HN 0.464 nan 8.270 nan 0.000 0.426 97 V N 3.255 123.173 119.914 0.006 0.000 2.588 97 V HA 0.519 4.640 4.120 0.002 0.000 0.304 97 V C -0.381 175.561 176.094 -0.253 0.000 1.042 97 V CA -0.567 61.654 62.300 -0.133 0.000 0.877 97 V CB 2.040 33.778 31.823 -0.141 0.000 0.996 97 V HN 0.883 nan 8.190 nan 0.000 0.425 98 S N 2.778 118.274 115.700 -0.340 0.000 2.599 98 S HA 0.714 5.185 4.470 0.002 0.000 0.287 98 S C -0.851 173.465 174.600 -0.473 0.000 1.105 98 S CA -0.770 57.204 58.200 -0.376 0.000 0.899 98 S CB 1.857 64.949 63.200 -0.180 0.000 1.100 98 S HN 0.947 nan 8.310 nan 0.000 0.482 99 C N 2.109 121.151 119.300 -0.430 0.000 2.408 99 C HA 0.779 5.240 4.460 0.002 0.000 0.321 99 C C -0.244 174.673 174.990 -0.122 0.000 1.245 99 C CA -0.473 58.355 59.018 -0.318 0.000 1.523 99 C CB 0.578 28.142 27.740 -0.293 0.000 2.178 99 C HN 1.088 nan 8.230 nan 0.000 0.488 100 R N 5.900 126.344 120.500 -0.094 0.000 2.310 100 R HA 0.598 4.939 4.340 0.002 0.000 0.324 100 R C -0.955 175.332 176.300 -0.021 0.000 0.955 100 R CA -0.531 55.541 56.100 -0.046 0.000 0.830 100 R CB 0.664 30.931 30.300 -0.055 0.000 1.154 100 R HN 0.861 nan 8.270 nan 0.000 0.458 101 L N 5.677 126.903 121.223 0.006 0.000 2.397 101 L HA 0.133 4.474 4.340 0.002 0.000 0.271 101 L C 0.868 177.740 176.870 0.004 0.000 1.148 101 L CA -0.396 54.453 54.840 0.017 0.000 0.825 101 L CB 0.900 42.978 42.059 0.031 0.000 1.117 101 L HN 0.710 nan 8.230 nan 0.000 0.456 102 I N 0.500 121.072 120.570 0.003 0.000 3.443 102 I HA -0.017 4.154 4.170 0.002 0.000 0.277 102 I C 1.590 177.709 176.117 0.003 0.000 1.169 102 I CA 0.925 62.224 61.300 -0.002 0.000 1.419 102 I CB -0.407 37.588 38.000 -0.008 0.000 1.331 102 I HN 0.694 nan 8.210 nan 0.000 0.458 103 T N -0.895 113.664 114.554 0.008 0.000 3.296 103 T HA 0.629 4.980 4.350 0.002 0.000 0.285 103 T C 0.668 175.376 174.700 0.014 0.000 1.014 103 T CA 0.073 62.179 62.100 0.009 0.000 0.920 103 T CB 0.233 69.106 68.868 0.009 0.000 1.143 103 T HN 0.573 nan 8.240 nan 0.000 0.522 104 G N 2.069 110.878 108.800 0.016 0.000 2.526 104 G HA2 0.037 3.998 3.960 0.002 0.000 0.250 104 G HA3 0.037 3.998 3.960 0.002 0.000 0.250 104 G C -2.965 171.950 174.900 0.025 0.000 1.289 104 G CA -0.982 44.129 45.100 0.017 0.000 0.947 104 G HN 0.393 nan 8.290 nan 0.000 0.517 105 P HA 0.550 nan 4.420 nan 0.000 0.269 105 P C -0.140 177.187 177.300 0.045 0.000 1.215 105 P CA -0.133 62.983 63.100 0.025 0.000 0.780 105 P CB 0.506 32.209 31.700 0.006 0.000 0.898 106 I N 2.173 122.779 120.570 0.061 0.000 2.730 106 I HA 0.390 4.561 4.170 0.002 0.000 0.298 106 I C 0.332 176.508 176.117 0.098 0.000 1.089 106 I CA -0.761 60.591 61.300 0.087 0.000 1.041 106 I CB 2.200 40.264 38.000 0.107 0.000 1.235 106 I HN 0.292 nan 8.210 nan 0.000 0.423 107 R N 3.010 123.580 120.500 0.117 0.000 2.445 107 R HA 0.548 4.889 4.340 0.002 0.000 0.308 107 R C -1.344 175.044 176.300 0.147 0.000 0.961 107 R CA -0.839 55.337 56.100 0.127 0.000 0.862 107 R CB 1.896 32.283 30.300 0.145 0.000 1.144 107 R HN 0.416 nan 8.270 nan 0.000 0.447 108 D N 1.939 122.427 120.400 0.147 0.000 2.362 108 D HA 0.152 4.793 4.640 0.002 0.000 0.247 108 D C -1.118 175.269 176.300 0.145 0.000 1.050 108 D CA -0.470 53.631 54.000 0.168 0.000 0.839 108 D CB 1.389 42.293 40.800 0.175 0.000 1.283 108 D HN 0.231 nan 8.370 nan 0.000 0.477 109 F N 2.625 122.579 119.950 0.007 0.000 2.445 109 F HA 0.301 4.829 4.527 0.001 0.000 0.359 109 F C -0.346 175.397 175.800 -0.095 0.000 1.101 109 F CA -0.459 57.448 58.000 -0.154 0.000 1.177 109 F CB 0.280 39.182 39.000 -0.163 0.000 1.110 109 F HN 0.017 nan 8.300 nan 0.000 0.522 110 N N 6.378 124.675 118.700 -0.671 0.000 2.392 110 N HA 0.368 5.109 4.740 0.002 0.000 0.283 110 N C -1.560 173.471 175.510 -0.798 0.000 1.003 110 N CA -0.511 52.198 53.050 -0.568 0.000 0.892 110 N CB 1.871 40.131 38.487 -0.378 0.000 1.193 110 N HN 0.638 nan 8.380 nan 0.000 0.487 111 L N 3.122 123.981 121.223 -0.607 0.000 2.307 111 L HA 0.696 5.037 4.340 0.002 0.000 0.284 111 L C -0.896 175.791 176.870 -0.305 0.000 1.023 111 L CA -0.513 54.056 54.840 -0.452 0.000 0.810 111 L CB 0.944 42.800 42.059 -0.339 0.000 1.231 111 L HN 0.568 nan 8.230 nan 0.000 0.423 112 I N 5.356 125.778 120.570 -0.247 0.000 2.647 112 I HA 0.624 4.795 4.170 0.002 0.000 0.295 112 I C -1.668 174.510 176.117 0.103 0.000 1.078 112 I CA -0.649 60.536 61.300 -0.190 0.000 1.048 112 I CB 1.755 39.517 38.000 -0.397 0.000 1.239 112 I HN 0.810 nan 8.210 nan 0.000 0.421 113 Y N 3.147 123.500 120.300 0.089 0.000 2.597 113 Y HA 0.575 5.126 4.550 0.001 0.000 0.340 113 Y C -1.157 174.908 175.900 0.275 0.000 1.097 113 Y CA -1.225 57.014 58.100 0.231 0.000 1.037 113 Y CB 1.120 39.638 38.460 0.097 0.000 1.305 113 Y HN 0.411 nan 8.280 nan 0.000 0.463 114 S N 2.601 118.495 115.700 0.323 0.000 2.411 114 S HA 0.382 4.853 4.470 0.002 0.000 0.294 114 S C -2.082 172.594 174.600 0.126 0.000 1.115 114 S CA -1.477 56.678 58.200 -0.075 0.000 1.071 114 S CB 0.660 63.818 63.200 -0.071 0.000 0.967 114 S HN 0.593 nan 8.310 nan 0.000 0.488 115 P HA -0.053 nan 4.420 nan 0.000 0.223 115 P C 1.104 178.391 177.300 -0.022 0.000 1.151 115 P CA 0.624 63.773 63.100 0.081 0.000 0.787 115 P CB 0.170 31.852 31.700 -0.029 0.000 0.788 116 E N -0.004 120.147 120.200 -0.082 0.000 2.150 116 E HA -0.161 4.189 4.350 0.002 0.000 0.193 116 E C 1.834 178.375 176.600 -0.099 0.000 0.985 116 E CA 0.913 57.254 56.400 -0.097 0.000 0.814 116 E CB 0.004 29.634 29.700 -0.116 0.000 0.752 116 E HN 0.139 nan 8.360 nan 0.000 0.466 117 R N -1.501 118.961 120.500 -0.063 0.000 2.237 117 R HA 0.123 4.464 4.340 0.002 0.000 0.195 117 R C -0.244 175.806 176.300 -0.417 0.000 0.956 117 R CA 0.246 56.236 56.100 -0.183 0.000 1.029 117 R CB 0.593 30.840 30.300 -0.088 0.000 0.972 117 R HN 0.064 nan 8.270 nan 0.000 0.493 118 Y N -0.495 119.845 120.300 0.067 0.000 2.457 118 Y HA 0.317 4.868 4.550 0.001 0.000 0.343 118 Y C -0.017 175.828 175.900 -0.091 0.000 0.994 118 Y CA -1.129 57.006 58.100 0.059 0.000 1.031 118 Y CB 1.325 39.883 38.460 0.163 0.000 1.246 118 Y HN -0.077 nan 8.280 nan 0.000 0.449 119 H N 1.469 120.607 119.070 0.114 0.000 2.562 119 H HA 0.773 5.330 4.556 0.001 0.000 0.352 119 H C -0.631 174.596 175.328 -0.169 0.000 1.125 119 H CA 0.016 56.056 56.048 -0.013 0.000 1.379 119 H CB 1.598 31.354 29.762 -0.010 0.000 1.464 119 H HN 0.800 nan 8.280 nan 0.000 0.563 120 A N 3.016 125.730 122.820 -0.176 0.000 2.572 120 A HA 0.637 4.958 4.320 0.002 0.000 0.295 120 A C -0.728 176.699 177.584 -0.262 0.000 1.072 120 A CA -0.704 51.063 52.037 -0.449 0.000 0.691 120 A CB 2.275 20.539 19.000 -1.226 0.000 1.291 120 A HN 0.714 nan 8.150 nan 0.000 0.404 121 R N 0.657 121.001 120.500 -0.261 0.000 2.626 121 R HA 0.729 5.070 4.340 0.002 0.000 0.274 121 R C -2.328 173.850 176.300 -0.203 0.000 1.031 121 R CA -0.558 55.431 56.100 -0.185 0.000 0.898 121 R CB 1.781 31.985 30.300 -0.160 0.000 1.222 121 R HN 0.860 nan 8.270 nan 0.000 0.455 122 L N 2.625 123.757 121.223 -0.151 0.000 2.455 122 L HA 0.533 4.874 4.340 0.002 0.000 0.264 122 L C -1.798 174.996 176.870 -0.127 0.000 0.968 122 L CA -0.293 54.452 54.840 -0.158 0.000 0.827 122 L CB 2.151 44.146 42.059 -0.107 0.000 1.317 122 L HN 0.776 nan 8.230 nan 0.000 0.407 123 Q N 3.617 123.301 119.800 -0.193 0.000 2.280 123 Q HA 0.281 4.622 4.340 0.002 0.000 0.259 123 Q C -2.179 173.727 176.000 -0.157 0.000 0.964 123 Q CA -0.572 55.165 55.803 -0.109 0.000 0.844 123 Q CB 1.391 30.057 28.738 -0.119 0.000 1.334 123 Q HN 0.691 nan 8.270 nan 0.000 0.423 124 W N 4.001 125.314 121.300 0.021 0.000 2.287 124 W HA 0.458 5.119 4.660 0.002 0.000 0.313 124 W C 0.193 176.719 176.519 0.011 0.000 1.267 124 W CA -0.059 57.304 57.345 0.030 0.000 1.201 124 W CB 1.118 30.612 29.460 0.058 0.000 1.196 124 W HN 0.440 nan 8.180 nan 0.000 0.536 125 V N 0.152 120.209 119.914 0.239 0.000 3.160 125 V HA 0.739 4.860 4.120 0.002 0.000 0.310 125 V C -1.281 174.901 176.094 0.146 0.000 1.181 125 V CA -0.816 61.569 62.300 0.142 0.000 1.047 125 V CB 2.140 33.996 31.823 0.055 0.000 1.068 125 V HN 0.420 nan 8.190 nan 0.000 0.441 126 D N -1.320 119.140 120.400 0.100 0.000 2.615 126 D HA 0.692 5.333 4.640 0.002 0.000 0.267 126 D C 0.201 176.536 176.300 0.059 0.000 1.236 126 D CA 1.138 55.187 54.000 0.082 0.000 0.839 126 D CB 2.030 42.877 40.800 0.078 0.000 1.380 126 D HN 1.675 nan 8.370 nan 0.000 0.433 127 G N -0.228 108.599 108.800 0.046 0.000 2.539 127 G HA2 -0.156 3.805 3.960 0.002 0.000 0.256 127 G HA3 -0.156 3.805 3.960 0.002 0.000 0.256 127 G C -0.811 174.110 174.900 0.034 0.000 1.233 127 G CA -0.018 45.103 45.100 0.036 0.000 0.936 127 G HN 0.861 nan 8.290 nan 0.000 0.571 128 V N 2.390 122.323 119.914 0.032 0.000 2.394 128 V HA 0.636 4.757 4.120 0.002 0.000 0.282 128 V C 0.053 176.172 176.094 0.042 0.000 1.031 128 V CA -0.364 61.953 62.300 0.029 0.000 0.881 128 V CB 1.425 33.260 31.823 0.019 0.000 0.982 128 V HN 0.708 nan 8.190 nan 0.000 0.451 129 Q N 3.952 123.783 119.800 0.053 0.000 2.413 129 Q HA 0.650 4.991 4.340 0.002 0.000 0.276 129 Q C -0.846 175.203 176.000 0.082 0.000 1.099 129 Q CA -0.786 55.071 55.803 0.089 0.000 0.814 129 Q CB 3.424 32.238 28.738 0.126 0.000 1.379 129 Q HN 0.734 nan 8.270 nan 0.000 0.436 130 R N 1.709 122.274 120.500 0.109 0.000 2.548 130 R HA 0.587 4.928 4.340 0.002 0.000 0.280 130 R C -1.593 174.781 176.300 0.122 0.000 1.061 130 R CA -0.312 55.794 56.100 0.010 0.000 0.915 130 R CB 1.106 31.379 30.300 -0.044 0.000 1.210 130 R HN 0.586 nan 8.270 nan 0.000 0.442 131 F N 1.370 121.219 119.950 -0.168 0.000 2.626 131 F HA 0.677 5.205 4.527 0.002 0.000 0.311 131 F C -1.824 173.811 175.800 -0.276 0.000 1.088 131 F CA -1.256 56.694 58.000 -0.084 0.000 0.949 131 F CB 1.317 40.304 39.000 -0.021 0.000 1.322 131 F HN 0.208 nan 8.300 nan 0.000 0.461 132 F N 1.166 121.182 119.950 0.110 0.000 2.482 132 F HA 0.673 5.200 4.527 0.001 0.000 0.331 132 F C 0.156 176.031 175.800 0.126 0.000 1.115 132 F CA -0.803 57.207 58.000 0.016 0.000 0.955 132 F CB 2.098 41.105 39.000 0.012 0.000 1.136 132 F HN 0.702 nan 8.300 nan 0.000 0.452 133 S N 0.310 116.143 115.700 0.222 0.000 2.546 133 S HA 0.327 4.798 4.470 0.002 0.000 0.272 133 S C 0.300 174.971 174.600 0.117 0.000 1.140 133 S CA -0.385 57.937 58.200 0.203 0.000 0.920 133 S CB 1.334 64.703 63.200 0.283 0.000 1.083 133 S HN 0.773 nan 8.310 nan 0.000 0.476 134 T N 1.359 115.966 114.554 0.088 0.000 3.129 134 T HA 0.445 4.796 4.350 0.002 0.000 0.251 134 T C 0.805 175.535 174.700 0.051 0.000 1.117 134 T CA 0.313 62.447 62.100 0.058 0.000 1.034 134 T CB -0.244 68.648 68.868 0.040 0.000 0.968 134 T HN 0.877 nan 8.240 nan 0.000 0.526 135 A N 1.493 124.347 122.820 0.057 0.000 2.531 135 A HA 0.185 4.506 4.320 0.002 0.000 0.236 135 A C 1.562 179.179 177.584 0.055 0.000 1.062 135 A CA -0.020 52.044 52.037 0.046 0.000 0.760 135 A CB 0.097 19.115 19.000 0.029 0.000 0.995 135 A HN 0.565 nan 8.150 nan 0.000 0.501 136 Q N 0.873 120.717 119.800 0.072 0.000 2.079 136 Q HA -0.070 4.271 4.340 0.002 0.000 0.200 136 Q C -0.149 175.907 176.000 0.094 0.000 0.974 136 Q CA 1.666 57.527 55.803 0.096 0.000 0.840 136 Q CB 0.106 28.930 28.738 0.144 0.000 0.898 136 Q HN 0.747 nan 8.270 nan 0.000 0.430 137 T N 0.930 115.523 114.554 0.066 0.000 2.812 137 T HA 0.533 4.884 4.350 0.002 0.000 0.282 137 T C -1.345 173.324 174.700 -0.050 0.000 0.990 137 T CA -0.599 61.518 62.100 0.027 0.000 0.960 137 T CB 2.015 70.895 68.868 0.021 0.000 0.948 137 T HN -0.051 nan 8.240 nan 0.000 0.438 138 V N 4.825 124.727 119.914 -0.019 0.000 2.487 138 V HA 0.566 4.687 4.120 0.002 0.000 0.298 138 V C -0.659 175.420 176.094 -0.025 0.000 1.028 138 V CA -0.791 61.501 62.300 -0.014 0.000 0.860 138 V CB 1.539 33.405 31.823 0.072 0.000 0.991 138 V HN 0.711 nan 8.190 nan 0.000 0.427 139 L N 5.015 126.200 121.223 -0.063 0.000 2.365 139 L HA 0.766 5.107 4.340 0.002 0.000 0.273 139 L C -0.810 176.053 176.870 -0.012 0.000 1.000 139 L CA -0.767 54.057 54.840 -0.026 0.000 0.819 139 L CB 2.327 44.347 42.059 -0.064 0.000 1.284 139 L HN 0.372 nan 8.230 nan 0.000 0.418 140 V N 2.821 122.748 119.914 0.021 0.000 2.447 140 V HA 0.334 4.455 4.120 0.002 0.000 0.292 140 V C -1.015 175.092 176.094 0.022 0.000 1.021 140 V CA -0.439 61.858 62.300 -0.006 0.000 0.850 140 V CB 1.563 33.382 31.823 -0.006 0.000 1.005 140 V HN 0.470 nan 8.190 nan 0.000 0.426 141 F N 4.396 124.212 119.950 -0.222 0.000 2.388 141 F HA 0.647 5.175 4.527 0.001 0.000 0.358 141 F C 0.497 176.153 175.800 -0.239 0.000 1.122 141 F CA -0.165 57.666 58.000 -0.281 0.000 1.056 141 F CB 1.661 40.245 39.000 -0.695 0.000 1.155 141 F HN 0.462 nan 8.300 nan 0.000 0.461 142 S N 4.671 119.944 115.700 -0.712 0.000 2.545 142 S HA 0.440 4.911 4.470 0.002 0.000 0.275 142 S C 0.227 174.477 174.600 -0.584 0.000 1.299 142 S CA -0.284 57.622 58.200 -0.490 0.000 1.048 142 S CB 0.867 63.896 63.200 -0.285 0.000 0.938 142 S HN 0.921 nan 8.310 nan 0.000 0.496 143 V N 2.141 121.937 119.914 -0.197 0.000 3.006 143 V HA 0.793 4.914 4.120 0.002 0.000 0.357 143 V C 0.182 176.302 176.094 0.043 0.000 1.377 143 V CA 0.027 62.280 62.300 -0.078 0.000 1.198 143 V CB -0.728 31.192 31.823 0.160 0.000 1.216 143 V HN 0.869 nan 8.190 nan 0.000 0.520 144 A N -0.454 122.375 122.820 0.015 0.000 2.532 144 A HA 0.740 5.061 4.320 0.002 0.000 0.290 144 A C 0.308 177.922 177.584 0.051 0.000 1.143 144 A CA -0.155 51.921 52.037 0.064 0.000 0.728 144 A CB 1.387 20.403 19.000 0.027 0.000 1.317 144 A HN 0.122 nan 8.150 nan 0.000 0.414 145 D N -0.000 120.416 120.400 0.027 0.000 2.219 145 D HA 0.008 4.649 4.640 0.002 0.000 0.205 145 D C 0.240 176.531 176.300 -0.014 0.000 0.970 145 D CA 1.552 55.551 54.000 -0.001 0.000 0.851 145 D CB 0.443 41.228 40.800 -0.026 0.000 0.943 145 D HN 0.646 nan 8.370 nan 0.000 0.488 146 E N 0.283 120.474 120.200 -0.015 0.000 2.317 146 E HA 0.311 4.662 4.350 0.002 0.000 0.270 146 E C -1.719 174.867 176.600 -0.023 0.000 0.899 146 E CA -0.344 56.043 56.400 -0.023 0.000 0.814 146 E CB 1.615 31.303 29.700 -0.020 0.000 1.296 146 E HN -0.299 nan 8.360 nan 0.000 0.404 147 V N 4.969 124.863 119.914 -0.035 0.000 2.370 147 V HA 0.352 4.473 4.120 0.002 0.000 0.283 147 V C -0.199 175.874 176.094 -0.035 0.000 1.023 147 V CA -0.683 61.598 62.300 -0.033 0.000 0.857 147 V CB 1.532 33.327 31.823 -0.047 0.000 0.985 147 V HN 0.564 nan 8.190 nan 0.000 0.443 148 K N 3.735 124.118 120.400 -0.028 0.000 2.183 148 K HA 0.761 5.082 4.320 0.002 0.000 0.274 148 K C -1.000 175.577 176.600 -0.039 0.000 1.009 148 K CA -0.482 55.785 56.287 -0.034 0.000 0.888 148 K CB 2.133 34.614 32.500 -0.031 0.000 1.078 148 K HN 0.430 nan 8.250 nan 0.000 0.459 149 V N 5.089 124.973 119.914 -0.050 0.000 2.882 149 V HA 0.159 4.280 4.120 0.002 0.000 0.295 149 V C -0.590 175.459 176.094 -0.075 0.000 1.273 149 V CA -0.699 61.564 62.300 -0.061 0.000 0.949 149 V CB 1.112 32.907 31.823 -0.046 0.000 1.071 149 V HN 0.908 nan 8.190 nan 0.000 0.432 150 L N 6.570 127.738 121.223 -0.092 0.000 3.678 150 L HA -0.217 4.124 4.340 0.002 0.000 0.425 150 L C 1.485 178.308 176.870 -0.078 0.000 1.240 150 L CA 1.223 56.006 54.840 -0.096 0.000 0.876 150 L CB -1.184 40.814 42.059 -0.102 0.000 1.766 150 L HN 1.688 nan 8.230 nan 0.000 0.917 151 G N -2.075 106.684 108.800 -0.068 0.000 2.179 151 G HA2 -0.245 3.716 3.960 0.002 0.000 0.260 151 G HA3 -0.245 3.716 3.960 0.002 0.000 0.260 151 G C 0.260 175.127 174.900 -0.055 0.000 0.977 151 G CA 0.564 45.630 45.100 -0.057 0.000 0.641 151 G HN 0.453 nan 8.290 nan 0.000 0.533 152 E N 0.265 120.428 120.200 -0.061 0.000 2.250 152 E HA 0.594 4.945 4.350 0.002 0.000 0.269 152 E C 0.020 176.588 176.600 -0.053 0.000 1.018 152 E CA -0.460 55.903 56.400 -0.061 0.000 0.873 152 E CB 1.116 30.770 29.700 -0.076 0.000 1.134 152 E HN 0.367 nan 8.360 nan 0.000 0.403 153 K N 1.687 122.058 120.400 -0.049 0.000 2.450 153 K HA 0.437 4.758 4.320 0.002 0.000 0.257 153 K C -0.583 175.989 176.600 -0.047 0.000 0.953 153 K CA -0.397 55.864 56.287 -0.044 0.000 0.844 153 K CB 1.186 33.664 32.500 -0.036 0.000 1.103 153 K HN 0.235 nan 8.250 nan 0.000 0.429 154 L N 2.378 123.570 121.223 -0.051 0.000 2.282 154 L HA 0.422 4.763 4.340 0.002 0.000 0.288 154 L C 0.922 177.758 176.870 -0.058 0.000 1.033 154 L CA -0.677 54.128 54.840 -0.058 0.000 0.807 154 L CB 1.362 43.376 42.059 -0.075 0.000 1.209 154 L HN 0.717 nan 8.230 nan 0.000 0.423 155 G N 0.068 108.837 108.800 -0.052 0.000 2.510 155 G HA2 0.117 4.078 3.960 0.002 0.000 0.280 155 G HA3 0.117 4.078 3.960 0.002 0.000 0.280 155 G C -0.666 174.200 174.900 -0.057 0.000 1.386 155 G CA -0.474 44.603 45.100 -0.039 0.000 1.047 155 G HN 0.677 nan 8.290 nan 0.000 0.527 156 H N -0.451 118.526 119.070 -0.155 0.000 3.091 156 H HA 0.158 4.714 4.556 0.002 0.000 0.289 156 H C 0.672 175.861 175.328 -0.232 0.000 0.995 156 H CA 0.850 56.746 56.048 -0.252 0.000 1.461 156 H CB -0.291 29.289 29.762 -0.304 0.000 1.510 156 H HN 0.670 nan 8.280 nan 0.000 0.546 157 H N 1.255 119.969 119.070 -0.595 0.000 3.395 157 H HA -0.217 4.340 4.556 0.002 0.000 0.222 157 H C -0.147 175.089 175.328 -0.152 0.000 1.099 157 H CA 0.938 56.678 56.048 -0.513 0.000 1.182 157 H CB -1.832 27.908 29.762 -0.036 0.000 1.188 157 H HN 0.672 nan 8.280 nan 0.000 0.317 158 D N -0.137 120.222 120.400 -0.068 0.000 2.368 158 D HA 0.311 4.952 4.640 0.002 0.000 0.240 158 D C 0.712 177.080 176.300 0.113 0.000 1.169 158 D CA 0.239 54.274 54.000 0.059 0.000 0.906 158 D CB 1.227 42.018 40.800 -0.014 0.000 1.187 158 D HN 0.343 nan 8.370 nan 0.000 0.435 159 C N 2.332 121.801 119.300 0.282 0.000 2.481 159 C HA 0.546 5.007 4.460 0.002 0.000 0.324 159 C C -0.570 174.472 174.990 0.087 0.000 1.170 159 C CA -0.814 58.380 59.018 0.293 0.000 1.361 159 C CB -0.217 27.885 27.740 0.603 0.000 1.977 159 C HN 0.588 nan 8.230 nan 0.000 0.459 160 L N 5.148 126.369 121.223 -0.004 0.000 2.350 160 L HA 0.572 4.913 4.340 0.002 0.000 0.275 160 L C -0.174 176.638 176.870 -0.096 0.000 1.099 160 L CA 0.305 55.071 54.840 -0.124 0.000 0.808 160 L CB 1.068 43.073 42.059 -0.091 0.000 1.149 160 L HN 0.844 nan 8.230 nan 0.000 0.442 161 Q N 3.426 123.106 119.800 -0.200 0.000 2.304 161 Q HA 0.489 4.830 4.340 0.002 0.000 0.270 161 Q C -1.917 174.053 176.000 -0.050 0.000 1.035 161 Q CA -0.776 55.003 55.803 -0.041 0.000 0.781 161 Q CB 2.159 30.984 28.738 0.144 0.000 1.261 161 Q HN 0.549 nan 8.270 nan 0.000 0.444 162 V N 4.074 123.987 119.914 -0.002 0.000 2.394 162 V HA 0.431 4.552 4.120 0.002 0.000 0.282 162 V C -0.405 175.723 176.094 0.057 0.000 1.031 162 V CA -0.455 61.848 62.300 0.005 0.000 0.881 162 V CB 1.573 33.390 31.823 -0.009 0.000 0.982 162 V HN 0.800 nan 8.190 nan 0.000 0.451 163 D N 2.812 123.255 120.400 0.072 0.000 2.433 163 D HA 0.534 5.175 4.640 0.002 0.000 0.236 163 D C 0.869 177.223 176.300 0.090 0.000 1.026 163 D CA 0.492 54.562 54.000 0.116 0.000 0.884 163 D CB 2.053 42.943 40.800 0.150 0.000 1.384 163 D HN 0.851 nan 8.370 nan 0.000 0.477 164 G N 1.678 110.542 108.800 0.106 0.000 2.249 164 G HA2 -0.302 3.659 3.960 0.002 0.000 0.273 164 G HA3 -0.302 3.659 3.960 0.002 0.000 0.273 164 G C 0.328 175.265 174.900 0.062 0.000 1.036 164 G CA 0.434 45.585 45.100 0.085 0.000 0.824 164 G HN 0.535 nan 8.290 nan 0.000 0.504 165 N N 0.011 118.746 118.700 0.059 0.000 2.483 165 N HA 0.528 5.269 4.740 0.002 0.000 0.264 165 N C 0.857 176.393 175.510 0.043 0.000 1.197 165 N CA 0.832 53.907 53.050 0.041 0.000 0.927 165 N CB 0.857 39.364 38.487 0.035 0.000 1.065 165 N HN 0.709 nan 8.380 nan 0.000 0.461 166 A N 1.906 124.746 122.820 0.033 0.000 2.603 166 A HA 0.510 4.831 4.320 0.002 0.000 0.277 166 A C 0.541 178.141 177.584 0.027 0.000 1.158 166 A CA 0.197 52.253 52.037 0.032 0.000 0.962 166 A CB -0.260 18.758 19.000 0.030 0.000 1.189 166 A HN 0.715 nan 8.150 nan 0.000 0.552 167 G N -0.904 107.912 108.800 0.026 0.000 3.166 167 G HA2 0.512 4.473 3.960 0.002 0.000 0.267 167 G HA3 0.512 4.473 3.960 0.002 0.000 0.267 167 G C -1.287 173.636 174.900 0.038 0.000 1.256 167 G CA -0.606 44.511 45.100 0.027 0.000 0.859 167 G HN 0.435 nan 8.290 nan 0.000 0.590 168 L N 1.023 122.276 121.223 0.050 0.000 2.259 168 L HA 0.560 4.901 4.340 0.002 0.000 0.288 168 L C -0.306 176.609 176.870 0.075 0.000 1.051 168 L CA -0.456 54.434 54.840 0.085 0.000 0.824 168 L CB 0.410 42.538 42.059 0.114 0.000 1.206 168 L HN 0.315 nan 8.230 nan 0.000 0.429 169 L N 4.190 125.428 121.223 0.024 0.000 2.349 169 L HA 0.285 4.626 4.340 0.002 0.000 0.275 169 L C -0.303 176.440 176.870 -0.212 0.000 1.115 169 L CA -0.271 54.523 54.840 -0.076 0.000 0.820 169 L CB 1.060 43.060 42.059 -0.099 0.000 1.135 169 L HN 0.603 nan 8.230 nan 0.000 0.445 170 D N 5.423 125.629 120.400 -0.324 0.000 2.427 170 D HA 0.388 5.029 4.640 0.002 0.000 0.226 170 D C -0.694 175.231 176.300 -0.624 0.000 1.076 170 D CA -0.164 53.429 54.000 -0.678 0.000 0.849 170 D CB 0.652 41.149 40.800 -0.504 0.000 1.052 170 D HN 0.215 nan 8.370 nan 0.000 0.515 171 I N 2.436 122.493 120.570 -0.854 0.000 2.406 171 I HA 0.252 4.423 4.170 0.002 0.000 0.290 171 I C 0.008 175.756 176.117 -0.616 0.000 0.999 171 I CA -0.668 60.177 61.300 -0.760 0.000 1.124 171 I CB 1.920 39.296 38.000 -1.040 0.000 1.289 171 I HN 0.149 nan 8.210 nan 0.000 0.441 172 S N 4.917 120.415 115.700 -0.337 0.000 2.509 172 S HA 0.740 5.211 4.470 0.002 0.000 0.297 172 S C -0.429 174.112 174.600 -0.099 0.000 1.118 172 S CA -0.644 57.446 58.200 -0.183 0.000 1.074 172 S CB 2.220 65.340 63.200 -0.133 0.000 1.038 172 S HN 0.314 nan 8.310 nan 0.000 0.498 173 V N 2.100 122.003 119.914 -0.017 0.000 2.760 173 V HA 0.592 4.713 4.120 0.002 0.000 0.309 173 V C -0.510 175.593 176.094 0.016 0.000 1.077 173 V CA -0.674 61.635 62.300 0.015 0.000 0.910 173 V CB 2.351 34.223 31.823 0.081 0.000 1.008 173 V HN 0.896 nan 8.190 nan 0.000 0.424 174 T N 2.814 117.370 114.554 0.004 0.000 2.840 174 T HA 0.818 5.169 4.350 0.002 0.000 0.287 174 T C 0.069 174.774 174.700 0.008 0.000 0.991 174 T CA 0.181 62.285 62.100 0.007 0.000 0.964 174 T CB 1.260 70.126 68.868 -0.003 0.000 0.954 174 T HN 1.616 nan 8.240 nan 0.000 0.438 175 G N 2.213 111.024 108.800 0.020 0.000 2.423 175 G HA2 0.049 4.010 3.960 0.002 0.000 0.684 175 G HA3 0.049 4.010 3.960 0.002 0.000 0.684 175 G C -1.064 173.861 174.900 0.040 0.000 1.309 175 G CA -1.267 43.846 45.100 0.022 0.000 0.950 175 G HN 0.785 nan 8.290 nan 0.000 0.587 176 R N -0.265 120.266 120.500 0.053 0.000 2.267 176 R HA 0.649 4.990 4.340 0.002 0.000 0.319 176 R C 0.624 176.995 176.300 0.119 0.000 1.067 176 R CA 0.521 56.682 56.100 0.102 0.000 0.936 176 R CB -0.370 29.992 30.300 0.104 0.000 1.006 176 R HN 1.581 nan 8.270 nan 0.000 0.452 177 C N 1.144 120.545 119.300 0.168 0.000 3.306 177 C HA 0.546 5.007 4.460 0.002 0.000 0.335 177 C C -0.839 174.093 174.990 -0.096 0.000 1.382 177 C CA -1.471 57.580 59.018 0.054 0.000 1.254 177 C CB 0.664 28.373 27.740 -0.051 0.000 1.555 177 C HN 0.905 nan 8.230 nan 0.000 0.463 178 C N 2.127 121.104 119.300 -0.539 0.000 2.329 178 C HA 0.766 5.226 4.460 0.002 0.000 0.329 178 C C -0.260 174.460 174.990 -0.449 0.000 1.275 178 C CA -0.373 58.078 59.018 -0.945 0.000 1.726 178 C CB -0.713 25.985 27.740 -1.736 0.000 2.291 178 C HN 0.818 nan 8.230 nan 0.000 0.514 179 L N 7.444 128.445 121.223 -0.370 0.000 2.272 179 L HA 0.596 4.937 4.340 0.002 0.000 0.289 179 L C -0.265 176.437 176.870 -0.279 0.000 1.032 179 L CA -0.152 54.520 54.840 -0.279 0.000 0.810 179 L CB 0.831 42.671 42.059 -0.366 0.000 1.205 179 L HN 0.553 nan 8.230 nan 0.000 0.422 180 I N 2.971 123.409 120.570 -0.221 0.000 2.545 180 I HA 0.368 4.539 4.170 0.002 0.000 0.292 180 I C -0.516 175.452 176.117 -0.247 0.000 1.040 180 I CA -0.442 60.711 61.300 -0.245 0.000 1.068 180 I CB 2.439 40.292 38.000 -0.244 0.000 1.251 180 I HN 0.618 nan 8.210 nan 0.000 0.424 181 E N 6.627 126.671 120.200 -0.260 0.000 2.234 181 E HA 0.699 5.050 4.350 0.002 0.000 0.266 181 E C -1.474 174.969 176.600 -0.262 0.000 0.877 181 E CA -0.642 55.632 56.400 -0.209 0.000 0.758 181 E CB 2.916 32.539 29.700 -0.128 0.000 1.170 181 E HN 0.364 nan 8.360 nan 0.000 0.415 182 L N 1.923 122.990 121.223 -0.260 0.000 2.431 182 L HA 0.573 4.914 4.340 0.002 0.000 0.266 182 L C -0.820 176.071 176.870 0.035 0.000 0.978 182 L CA -0.485 54.203 54.840 -0.253 0.000 0.822 182 L CB 2.538 44.162 42.059 -0.726 0.000 1.310 182 L HN 0.485 nan 8.230 nan 0.000 0.409 183 T N 1.335 116.025 114.554 0.227 0.000 2.921 183 T HA 0.307 4.658 4.350 0.002 0.000 0.297 183 T C -0.714 174.156 174.700 0.284 0.000 1.013 183 T CA -0.697 61.557 62.100 0.257 0.000 0.990 183 T CB 1.899 70.856 68.868 0.148 0.000 1.023 183 T HN 0.443 nan 8.240 nan 0.000 0.447 184 Q N 2.113 122.002 119.800 0.148 0.000 2.361 184 Q HA 0.213 4.554 4.340 0.002 0.000 0.276 184 Q C 0.154 176.093 176.000 -0.101 0.000 1.022 184 Q CA 0.252 55.920 55.803 -0.225 0.000 0.898 184 Q CB 0.970 29.603 28.738 -0.174 0.000 1.246 184 Q HN 0.320 nan 8.270 nan 0.000 0.410 185 R N 0.854 121.245 120.500 -0.181 0.000 2.404 185 R HA 0.354 4.695 4.340 0.002 0.000 0.291 185 R C 0.533 176.796 176.300 -0.062 0.000 1.025 185 R CA -0.025 56.039 56.100 -0.060 0.000 0.991 185 R CB 0.916 31.147 30.300 -0.114 0.000 1.053 185 R HN 0.904 nan 8.270 nan 0.000 0.479 186 G N 0.000 108.793 108.800 -0.012 0.000 5.446 186 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 186 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 186 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925