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 3ofo_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.605 176.600 0.008 0.000 1.382 9 E CA 0.000 56.406 56.400 0.009 0.000 0.976 9 E CB 0.000 29.706 29.700 0.010 0.000 0.812 10 L N -1.797 119.429 121.223 0.006 0.000 2.012 10 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 10 L C 1.054 177.929 176.870 0.008 0.000 1.073 10 L CA 1.101 55.944 54.840 0.006 0.000 0.748 10 L CB -0.909 41.152 42.059 0.004 0.000 0.891 10 L HN 0.241 nan 8.230 nan 0.000 0.431 11 Q N 1.780 121.587 119.800 0.010 0.000 2.527 11 Q HA -0.222 4.118 4.340 -0.000 0.000 0.239 11 Q C -0.401 175.607 176.000 0.013 0.000 1.336 11 Q CA 1.613 57.423 55.803 0.013 0.000 0.764 11 Q CB -0.827 27.920 28.738 0.014 0.000 0.859 11 Q HN 0.835 nan 8.270 nan 0.000 0.306 12 E N 2.824 123.032 120.200 0.013 0.000 2.290 12 E HA 0.690 5.039 4.350 -0.000 0.000 0.274 12 E C -1.096 175.515 176.600 0.017 0.000 0.889 12 E CA -1.093 55.317 56.400 0.016 0.000 0.760 12 E CB 1.651 31.360 29.700 0.015 0.000 1.206 12 E HN 0.462 nan 8.360 nan 0.000 0.419 13 K N 2.803 123.216 120.400 0.021 0.000 2.435 13 K HA 0.532 4.852 4.320 -0.000 0.000 0.251 13 K C -0.622 175.996 176.600 0.029 0.000 0.954 13 K CA -1.199 55.101 56.287 0.021 0.000 0.820 13 K CB 2.105 34.615 32.500 0.018 0.000 1.292 13 K HN 0.492 nan 8.250 nan 0.000 0.436 14 L N 1.893 123.132 121.223 0.027 0.000 2.296 14 L HA 0.325 4.664 4.340 -0.000 0.000 0.286 14 L C 0.175 177.067 176.870 0.037 0.000 1.023 14 L CA -0.410 54.452 54.840 0.037 0.000 0.812 14 L CB 0.786 42.864 42.059 0.032 0.000 1.223 14 L HN 0.787 nan 8.230 nan 0.000 0.421 15 I N 4.021 124.619 120.570 0.046 0.000 2.130 15 I HA 0.272 4.442 4.170 -0.000 0.000 0.234 15 I C 1.235 177.376 176.117 0.041 0.000 1.067 15 I CA 1.799 63.121 61.300 0.037 0.000 1.339 15 I CB -0.237 37.785 38.000 0.035 0.000 1.073 15 I HN 0.884 nan 8.210 nan 0.000 0.405 16 A N -0.876 121.980 122.820 0.060 0.000 2.594 16 A HA 0.715 5.035 4.320 -0.000 0.000 0.295 16 A C -1.408 176.228 177.584 0.087 0.000 1.071 16 A CA -0.458 51.617 52.037 0.064 0.000 0.685 16 A CB 1.494 20.529 19.000 0.058 0.000 1.285 16 A HN -0.064 nan 8.150 nan 0.000 0.405 17 V N 1.614 121.581 119.914 0.089 0.000 3.001 17 V HA 0.780 4.900 4.120 -0.000 0.000 0.314 17 V C -0.824 175.344 176.094 0.125 0.000 1.099 17 V CA -0.752 61.619 62.300 0.119 0.000 0.989 17 V CB 2.066 33.965 31.823 0.126 0.000 1.040 17 V HN 0.978 nan 8.190 nan 0.000 0.434 18 N N 2.488 121.273 118.700 0.142 0.000 2.396 18 N HA 0.467 5.207 4.740 -0.000 0.000 0.275 18 N C -1.823 173.635 175.510 -0.086 0.000 1.218 18 N CA -0.735 52.348 53.050 0.055 0.000 0.812 18 N CB 2.851 41.383 38.487 0.074 0.000 1.592 18 N HN 0.761 nan 8.380 nan 0.000 0.480 19 R N 1.606 121.960 120.500 -0.243 0.000 2.393 19 R HA 0.508 4.848 4.340 -0.000 0.000 0.315 19 R C -0.850 175.317 176.300 -0.222 0.000 0.952 19 R CA -0.592 55.190 56.100 -0.530 0.000 0.842 19 R CB 0.951 30.831 30.300 -0.701 0.000 1.163 19 R HN 0.336 nan 8.270 nan 0.000 0.450 20 V N 0.987 120.821 119.914 -0.133 0.000 2.881 20 V HA 0.718 4.838 4.120 -0.000 0.000 0.316 20 V C -0.493 175.665 176.094 0.106 0.000 1.070 20 V CA -0.611 61.694 62.300 0.008 0.000 0.976 20 V CB 1.800 33.642 31.823 0.031 0.000 1.038 20 V HN 0.786 nan 8.190 nan 0.000 0.446 21 S N 1.640 117.421 115.700 0.136 0.000 2.747 21 S HA 0.630 5.100 4.470 -0.000 0.000 0.300 21 S C 0.296 174.885 174.600 -0.019 0.000 1.121 21 S CA -0.079 58.170 58.200 0.082 0.000 0.995 21 S CB 2.020 65.301 63.200 0.135 0.000 1.113 21 S HN 1.067 nan 8.310 nan 0.000 0.547 22 K N -0.155 120.183 120.400 -0.103 0.000 2.603 22 K HA 0.209 4.529 4.320 -0.000 0.000 0.205 22 K C -1.053 175.500 176.600 -0.079 0.000 1.500 22 K CA 0.438 56.682 56.287 -0.070 0.000 1.059 22 K CB 0.434 32.896 32.500 -0.064 0.000 1.416 22 K HN 0.810 nan 8.250 nan 0.000 0.562 23 T N 1.023 115.501 114.554 -0.126 0.000 0.561 23 T HA -0.095 4.255 4.350 -0.000 0.000 0.771 23 T C -0.837 173.820 174.700 -0.071 0.000 0.992 23 T CA 0.692 62.733 62.100 -0.098 0.000 4.065 23 T CB -0.788 68.045 68.868 -0.058 0.000 2.296 23 T HN 0.287 nan 8.240 nan 0.000 0.396 24 V N 0.910 120.781 119.914 -0.071 0.000 3.242 24 V HA 0.616 4.736 4.120 -0.000 0.000 0.298 24 V C 1.349 177.418 176.094 -0.043 0.000 1.352 24 V CA -1.208 61.061 62.300 -0.050 0.000 1.052 24 V CB 1.990 33.783 31.823 -0.050 0.000 1.101 24 V HN 0.649 nan 8.190 nan 0.000 0.446 25 K N 1.647 122.029 120.400 -0.030 0.000 2.097 25 K HA -0.254 4.066 4.320 -0.000 0.000 0.223 25 K C 1.465 178.049 176.600 -0.026 0.000 1.049 25 K CA 2.615 58.888 56.287 -0.024 0.000 0.956 25 K CB -0.735 31.754 32.500 -0.018 0.000 0.746 25 K HN 1.199 nan 8.250 nan 0.000 0.461 26 G N 0.386 109.167 108.800 -0.031 0.000 3.591 26 G HA2 0.417 4.377 3.960 -0.000 0.000 0.282 26 G HA3 0.417 4.377 3.960 -0.000 0.000 0.282 26 G C 0.256 175.131 174.900 -0.042 0.000 1.238 26 G CA 0.461 45.543 45.100 -0.030 0.000 0.993 26 G HN 0.632 nan 8.290 nan 0.000 0.542 27 G N 0.266 109.034 108.800 -0.053 0.000 2.373 27 G HA2 0.038 3.998 3.960 -0.000 0.000 0.634 27 G HA3 0.038 3.998 3.960 -0.000 0.000 0.634 27 G C -0.276 174.548 174.900 -0.126 0.000 1.267 27 G CA -0.580 44.474 45.100 -0.075 0.000 1.008 27 G HN 0.816 nan 8.290 nan 0.000 0.497 28 R N -0.984 119.393 120.500 -0.205 0.000 2.643 28 R HA 0.815 5.155 4.340 -0.000 0.000 0.272 28 R C -0.972 175.005 176.300 -0.538 0.000 0.995 28 R CA -0.822 55.076 56.100 -0.337 0.000 1.032 28 R CB 1.979 32.062 30.300 -0.363 0.000 1.126 28 R HN 1.046 nan 8.270 nan 0.000 0.505 29 I N 1.842 122.105 120.570 -0.512 0.000 2.447 29 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 29 I C -1.570 174.300 176.117 -0.411 0.000 1.023 29 I CA -1.999 59.030 61.300 -0.452 0.000 1.083 29 I CB 1.219 39.107 38.000 -0.185 0.000 1.245 29 I HN 0.622 nan 8.210 nan 0.000 0.434 30 F N 6.247 126.187 119.950 -0.016 0.000 2.421 30 F HA 0.485 5.012 4.527 -0.000 0.000 0.358 30 F C 1.066 176.838 175.800 -0.045 0.000 1.115 30 F CA -0.155 57.801 58.000 -0.072 0.000 1.160 30 F CB 0.853 39.790 39.000 -0.105 0.000 1.123 30 F HN 0.463 nan 8.300 nan 0.000 0.508 31 S N 2.471 118.216 115.700 0.075 0.000 2.590 31 S HA 0.689 5.158 4.470 -0.000 0.000 0.282 31 S C -0.986 173.591 174.600 -0.039 0.000 1.136 31 S CA -0.666 57.596 58.200 0.103 0.000 1.030 31 S CB 1.037 64.276 63.200 0.066 0.000 1.195 31 S HN 0.393 nan 8.310 nan 0.000 0.506 32 F N 0.062 120.030 119.950 0.030 0.000 2.631 32 F HA 0.527 5.054 4.527 -0.000 0.000 0.308 32 F C -0.165 175.605 175.800 -0.049 0.000 1.097 32 F CA -0.528 57.475 58.000 0.006 0.000 0.952 32 F CB 2.363 41.361 39.000 -0.003 0.000 1.307 32 F HN 0.648 nan 8.300 nan 0.000 0.450 33 T N 0.102 114.732 114.554 0.126 0.000 2.881 33 T HA 0.893 5.243 4.350 -0.000 0.000 0.290 33 T C -1.171 173.521 174.700 -0.013 0.000 1.000 33 T CA -0.727 61.334 62.100 -0.066 0.000 0.978 33 T CB 1.639 70.508 68.868 0.003 0.000 0.997 33 T HN 0.916 nan 8.240 nan 0.000 0.443 34 A N 2.973 125.710 122.820 -0.139 0.000 2.355 34 A HA 0.836 5.156 4.320 -0.000 0.000 0.317 34 A C -1.124 176.494 177.584 0.056 0.000 1.094 34 A CA -0.906 51.125 52.037 -0.011 0.000 0.764 34 A CB 1.479 20.468 19.000 -0.019 0.000 1.230 34 A HN 1.041 nan 8.150 nan 0.000 0.448 35 L N 2.668 123.983 121.223 0.154 0.000 2.372 35 L HA 0.777 5.116 4.340 -0.000 0.000 0.274 35 L C 0.042 177.010 176.870 0.163 0.000 0.988 35 L CA 0.397 55.381 54.840 0.240 0.000 0.833 35 L CB 1.794 44.000 42.059 0.244 0.000 1.236 35 L HN 0.962 nan 8.230 nan 0.000 0.410 36 T N 1.765 116.429 114.554 0.183 0.000 2.883 36 T HA 0.866 5.216 4.350 -0.000 0.000 0.296 36 T C -1.179 173.615 174.700 0.158 0.000 1.117 36 T CA -0.772 61.404 62.100 0.128 0.000 1.006 36 T CB 1.738 70.654 68.868 0.080 0.000 1.191 36 T HN 0.397 nan 8.240 nan 0.000 0.508 37 V N 1.091 121.068 119.914 0.105 0.000 2.971 37 V HA 0.840 4.960 4.120 -0.000 0.000 0.309 37 V C -0.976 175.153 176.094 0.060 0.000 1.130 37 V CA -0.425 61.937 62.300 0.103 0.000 0.964 37 V CB 2.034 33.905 31.823 0.079 0.000 1.029 37 V HN 1.357 nan 8.190 nan 0.000 0.427 38 V N 1.491 121.436 119.914 0.053 0.000 2.891 38 V HA 1.097 5.216 4.120 -0.000 0.000 0.304 38 V C -0.450 175.657 176.094 0.022 0.000 1.171 38 V CA 0.133 62.451 62.300 0.029 0.000 0.943 38 V CB 1.487 33.322 31.823 0.021 0.000 1.037 38 V HN 1.302 nan 8.190 nan 0.000 0.427 39 G N 2.353 111.160 108.800 0.012 0.000 2.692 39 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 39 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 39 G C -0.293 174.608 174.900 0.001 0.000 1.423 39 G CA 0.166 45.269 45.100 0.004 0.000 0.843 39 G HN 0.981 nan 8.290 nan 0.000 0.486 40 D N -1.465 118.934 120.400 -0.001 0.000 2.289 40 D HA 0.217 4.857 4.640 -0.000 0.000 0.207 40 D C 1.695 177.997 176.300 0.003 0.000 0.966 40 D CA 1.285 55.286 54.000 0.001 0.000 0.868 40 D CB 0.019 40.819 40.800 0.000 0.000 0.943 40 D HN 1.742 nan 8.370 nan 0.000 0.514 41 G N 0.178 108.975 108.800 -0.005 0.000 2.179 41 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 41 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 41 G C 0.175 175.074 174.900 -0.003 0.000 0.990 41 G CA 0.071 45.171 45.100 0.000 0.000 0.646 41 G HN 0.515 nan 8.290 nan 0.000 0.517 42 N N 0.001 118.696 118.700 -0.009 0.000 2.646 42 N HA 0.465 5.205 4.740 -0.000 0.000 0.296 42 N C 0.758 176.258 175.510 -0.017 0.000 1.886 42 N CA 0.661 53.706 53.050 -0.009 0.000 0.855 42 N CB 0.428 38.916 38.487 0.000 0.000 1.336 42 N HN 1.375 nan 8.380 nan 0.000 0.496 43 G N 1.301 110.084 108.800 -0.028 0.000 2.508 43 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 43 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 43 G C -0.797 174.092 174.900 -0.018 0.000 1.287 43 G CA -0.722 44.362 45.100 -0.026 0.000 0.916 43 G HN 0.497 nan 8.290 nan 0.000 0.574 44 R N -1.662 118.831 120.500 -0.011 0.000 2.557 44 R HA -0.050 4.290 4.340 -0.000 0.000 0.289 44 R C -0.020 176.281 176.300 0.001 0.000 1.001 44 R CA 0.888 56.986 56.100 -0.003 0.000 0.869 44 R CB -1.888 28.410 30.300 -0.003 0.000 2.320 44 R HN 1.213 nan 8.270 nan 0.000 0.517 45 V N 0.653 120.572 119.914 0.009 0.000 2.715 45 V HA 0.908 5.028 4.120 -0.000 0.000 0.310 45 V C 0.942 177.065 176.094 0.048 0.000 1.054 45 V CA -0.309 62.005 62.300 0.023 0.000 0.928 45 V CB 2.361 34.195 31.823 0.019 0.000 1.007 45 V HN 0.686 nan 8.190 nan 0.000 0.437 46 G N 1.744 110.584 108.800 0.066 0.000 2.690 46 G HA2 0.816 4.775 3.960 -0.000 0.000 0.293 46 G HA3 0.816 4.775 3.960 -0.000 0.000 0.293 46 G C -1.675 173.317 174.900 0.152 0.000 1.399 46 G CA -0.595 44.550 45.100 0.076 0.000 0.890 46 G HN 1.022 nan 8.290 nan 0.000 0.485 47 F N -0.204 119.744 119.950 -0.002 0.000 2.619 47 F HA 0.865 5.392 4.527 -0.000 0.000 0.308 47 F C -0.224 175.590 175.800 0.023 0.000 1.097 47 F CA -0.891 57.114 58.000 0.007 0.000 0.953 47 F CB 1.983 40.981 39.000 -0.003 0.000 1.287 47 F HN 0.867 nan 8.300 nan 0.000 0.446 48 G N 2.259 111.031 108.800 -0.047 0.000 2.612 48 G HA2 0.399 4.359 3.960 -0.000 0.000 0.298 48 G HA3 0.399 4.359 3.960 -0.000 0.000 0.298 48 G C -1.967 173.032 174.900 0.165 0.000 1.336 48 G CA -0.727 44.289 45.100 -0.140 0.000 0.953 48 G HN 0.972 nan 8.290 nan 0.000 0.482 49 Y N 1.548 121.849 120.300 0.001 0.000 2.504 49 Y HA 0.466 5.016 4.550 -0.000 0.000 0.235 49 Y C 1.555 177.483 175.900 0.047 0.000 1.024 49 Y CA 0.923 59.073 58.100 0.082 0.000 1.161 49 Y CB 0.266 38.788 38.460 0.104 0.000 1.045 49 Y HN 1.229 nan 8.280 nan 0.000 0.480 50 G N 2.633 111.348 108.800 -0.141 0.000 3.116 50 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.685 50 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.685 50 G C -1.290 173.378 174.900 -0.386 0.000 1.327 50 G CA 0.206 45.179 45.100 -0.213 0.000 1.107 50 G HN 0.697 nan 8.290 nan 0.000 0.591 51 K N 0.958 121.209 120.400 -0.248 0.000 2.480 51 K HA 0.957 5.277 4.320 -0.000 0.000 0.258 51 K C -0.352 176.218 176.600 -0.049 0.000 0.990 51 K CA -0.696 55.479 56.287 -0.186 0.000 0.857 51 K CB 2.415 34.800 32.500 -0.192 0.000 1.384 51 K HN 2.198 nan 8.250 nan 0.000 0.446 52 A N 0.701 123.534 122.820 0.022 0.000 2.599 52 A HA 0.341 4.661 4.320 -0.000 0.000 0.294 52 A C 0.072 177.732 177.584 0.126 0.000 1.055 52 A CA -0.816 51.250 52.037 0.048 0.000 0.683 52 A CB 1.665 20.670 19.000 0.009 0.000 1.278 52 A HN 0.770 nan 8.150 nan 0.000 0.412 53 R N -0.046 120.516 120.500 0.103 0.000 2.127 53 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 53 R C 0.006 176.408 176.300 0.170 0.000 1.134 53 R CA 1.614 57.806 56.100 0.153 0.000 0.975 53 R CB 0.131 30.485 30.300 0.089 0.000 0.865 53 R HN 0.803 nan 8.270 nan 0.000 0.447 54 E N -1.035 119.180 120.200 0.025 0.000 2.212 54 E HA 0.097 4.447 4.350 -0.000 0.000 0.270 54 E C 0.897 177.318 176.600 -0.298 0.000 0.956 54 E CA -0.570 55.739 56.400 -0.152 0.000 0.825 54 E CB 2.291 31.923 29.700 -0.113 0.000 1.167 54 E HN -0.216 nan 8.360 nan 0.000 0.400 55 V N 3.728 123.274 119.914 -0.614 0.000 2.220 55 V HA -0.189 3.930 4.120 -0.000 0.000 0.246 55 V C -1.054 174.910 176.094 -0.216 0.000 1.049 55 V CA 2.204 64.188 62.300 -0.526 0.000 1.003 55 V CB -1.149 30.358 31.823 -0.526 0.000 0.634 55 V HN 0.728 nan 8.190 nan 0.000 0.444 56 P HA -0.253 nan 4.420 nan 0.000 0.215 56 P C 1.621 178.877 177.300 -0.074 0.000 1.163 56 P CA 2.659 65.698 63.100 -0.100 0.000 0.894 56 P CB -0.282 31.364 31.700 -0.090 0.000 0.791 57 A N 0.266 123.043 122.820 -0.073 0.000 1.958 57 A HA -0.182 4.137 4.320 -0.000 0.000 0.221 57 A C 2.483 180.041 177.584 -0.043 0.000 1.178 57 A CA 2.708 54.716 52.037 -0.048 0.000 0.642 57 A CB -1.513 17.464 19.000 -0.038 0.000 0.816 57 A HN 0.314 nan 8.150 nan 0.000 0.453 58 A N 0.401 123.193 122.820 -0.048 0.000 1.835 58 A HA 0.063 4.383 4.320 -0.000 0.000 0.213 58 A C 2.063 179.619 177.584 -0.047 0.000 1.210 58 A CA 1.445 53.453 52.037 -0.047 0.000 0.605 58 A CB -0.852 18.136 19.000 -0.019 0.000 0.860 58 A HN 1.187 nan 8.150 nan 0.000 0.447 59 I N -1.034 119.512 120.570 -0.039 0.000 2.381 59 I HA -0.297 3.873 4.170 -0.000 0.000 0.255 59 I C 2.016 178.120 176.117 -0.022 0.000 1.140 59 I CA 2.491 63.777 61.300 -0.024 0.000 1.404 59 I CB -0.522 37.464 38.000 -0.023 0.000 1.075 59 I HN 0.517 nan 8.210 nan 0.000 0.433 60 Q N 1.080 120.862 119.800 -0.030 0.000 2.013 60 Q HA -0.193 4.147 4.340 -0.000 0.000 0.195 60 Q C 2.373 178.358 176.000 -0.025 0.000 0.974 60 Q CA 1.319 57.107 55.803 -0.025 0.000 0.826 60 Q CB -0.199 28.523 28.738 -0.027 0.000 0.895 60 Q HN 0.620 nan 8.270 nan 0.000 0.448 61 K N 0.074 120.455 120.400 -0.031 0.000 2.242 61 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 61 K C 1.744 178.323 176.600 -0.034 0.000 1.045 61 K CA 1.177 57.444 56.287 -0.033 0.000 0.930 61 K CB -0.134 32.343 32.500 -0.040 0.000 0.726 61 K HN 0.259 nan 8.250 nan 0.000 0.462 62 A N 1.310 124.109 122.820 -0.034 0.000 1.828 62 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 62 A C 2.070 179.650 177.584 -0.006 0.000 1.203 62 A CA 1.814 53.840 52.037 -0.018 0.000 0.614 62 A CB -0.527 18.470 19.000 -0.005 0.000 0.844 62 A HN 0.280 nan 8.150 nan 0.000 0.445 63 M N -0.095 119.504 119.600 -0.002 0.000 2.146 63 M HA -0.215 4.265 4.480 -0.000 0.000 0.256 63 M C 2.015 178.308 176.300 -0.011 0.000 1.075 63 M CA 1.989 57.289 55.300 -0.000 0.000 1.082 63 M CB -1.527 31.071 32.600 -0.002 0.000 1.355 63 M HN 0.701 nan 8.290 nan 0.000 0.402 64 E N 1.255 121.444 120.200 -0.018 0.000 2.012 64 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 64 E C 1.781 178.361 176.600 -0.034 0.000 1.007 64 E CA 1.504 57.890 56.400 -0.023 0.000 0.816 64 E CB -0.161 29.525 29.700 -0.024 0.000 0.762 64 E HN 0.415 nan 8.360 nan 0.000 0.451 65 K N 0.298 120.672 120.400 -0.043 0.000 2.173 65 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 65 K C 2.129 178.674 176.600 -0.092 0.000 1.046 65 K CA 1.190 57.433 56.287 -0.072 0.000 0.929 65 K CB -0.439 32.011 32.500 -0.083 0.000 0.720 65 K HN 0.262 nan 8.250 nan 0.000 0.453 66 A N 1.967 124.752 122.820 -0.060 0.000 1.933 66 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 66 A C 2.130 179.694 177.584 -0.034 0.000 1.175 66 A CA 1.014 53.026 52.037 -0.042 0.000 0.628 66 A CB -0.232 18.770 19.000 0.003 0.000 0.814 66 A HN 0.181 nan 8.150 nan 0.000 0.444 67 R N 0.271 120.754 120.500 -0.028 0.000 2.094 67 R HA -0.098 4.242 4.340 -0.000 0.000 0.239 67 R C 1.028 177.311 176.300 -0.028 0.000 1.137 67 R CA 1.161 57.248 56.100 -0.022 0.000 0.943 67 R CB -0.756 29.532 30.300 -0.019 0.000 0.850 67 R HN 0.524 nan 8.270 nan 0.000 0.433 68 R N 0.593 121.069 120.500 -0.040 0.000 2.542 68 R HA 0.096 4.436 4.340 -0.000 0.000 0.227 68 R C 0.857 177.118 176.300 -0.065 0.000 1.257 68 R CA -0.738 55.336 56.100 -0.044 0.000 1.053 68 R CB -0.708 29.565 30.300 -0.044 0.000 1.463 68 R HN 0.231 nan 8.270 nan 0.000 0.550 69 N N -0.347 118.311 118.700 -0.071 0.000 2.678 69 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 69 N C -0.713 174.758 175.510 -0.065 0.000 1.136 69 N CA 0.740 53.731 53.050 -0.098 0.000 0.757 69 N CB -0.363 38.004 38.487 -0.199 0.000 1.135 69 N HN 0.550 nan 8.380 nan 0.000 0.565 70 M N 0.962 120.542 119.600 -0.034 0.000 2.314 70 M HA 0.486 4.966 4.480 -0.000 0.000 0.342 70 M C 0.045 176.346 176.300 0.001 0.000 1.171 70 M CA -0.233 55.062 55.300 -0.008 0.000 1.098 70 M CB 1.212 33.808 32.600 -0.007 0.000 1.559 70 M HN 0.212 nan 8.290 nan 0.000 0.459 71 I N 2.614 123.192 120.570 0.013 0.000 3.042 71 I HA 0.377 4.547 4.170 -0.000 0.000 0.310 71 I C -1.107 175.015 176.117 0.009 0.000 1.117 71 I CA -0.917 60.391 61.300 0.014 0.000 1.003 71 I CB 2.562 40.578 38.000 0.027 0.000 1.228 71 I HN 0.733 nan 8.210 nan 0.000 0.443 72 N N 3.474 122.178 118.700 0.006 0.000 2.444 72 N HA 0.385 5.125 4.740 -0.000 0.000 0.271 72 N C -1.320 174.188 175.510 -0.003 0.000 1.069 72 N CA -0.481 52.569 53.050 0.000 0.000 0.965 72 N CB 1.740 40.228 38.487 0.000 0.000 1.092 72 N HN 0.126 nan 8.380 nan 0.000 0.476 73 V N 2.061 121.968 119.914 -0.012 0.000 2.357 73 V HA 0.344 4.464 4.120 -0.000 0.000 0.284 73 V C 0.536 176.613 176.094 -0.029 0.000 1.018 73 V CA -0.688 61.599 62.300 -0.022 0.000 0.841 73 V CB 1.174 32.978 31.823 -0.032 0.000 0.991 73 V HN 0.865 nan 8.190 nan 0.000 0.437 74 A N 6.004 128.805 122.820 -0.031 0.000 2.358 74 A HA 0.214 4.534 4.320 -0.000 0.000 0.232 74 A C 0.704 178.258 177.584 -0.051 0.000 1.498 74 A CA 0.022 52.039 52.037 -0.033 0.000 1.400 74 A CB -0.925 18.059 19.000 -0.027 0.000 0.852 74 A HN 0.805 nan 8.150 nan 0.000 0.605 75 L N -0.003 121.190 121.223 -0.051 0.000 2.557 75 L HA -0.138 4.202 4.340 -0.000 0.000 0.308 75 L C 0.703 177.542 176.870 -0.052 0.000 1.283 75 L CA 0.857 55.662 54.840 -0.058 0.000 0.847 75 L CB 0.229 42.260 42.059 -0.047 0.000 1.088 75 L HN 0.734 nan 8.230 nan 0.000 0.537 76 N N 1.682 120.348 118.700 -0.055 0.000 2.371 76 N HA 0.241 4.980 4.740 -0.000 0.000 0.291 76 N C 0.184 175.676 175.510 -0.030 0.000 1.053 76 N CA 0.017 53.041 53.050 -0.044 0.000 0.870 76 N CB 0.923 39.375 38.487 -0.059 0.000 1.503 76 N HN 0.783 nan 8.380 nan 0.000 0.485 77 N N 2.434 121.124 118.700 -0.017 0.000 3.267 77 N HA -0.298 4.441 4.740 -0.000 0.000 0.194 77 N C 0.252 175.763 175.510 0.001 0.000 0.368 77 N CA 2.026 55.072 53.050 -0.006 0.000 2.017 77 N CB -1.522 36.962 38.487 -0.006 0.000 1.401 77 N HN 0.690 nan 8.380 nan 0.000 0.383 78 G N 0.381 109.183 108.800 0.004 0.000 4.541 78 G HA2 0.343 4.303 3.960 -0.000 0.000 0.246 78 G HA3 0.343 4.303 3.960 -0.000 0.000 0.246 78 G C -0.067 174.839 174.900 0.010 0.000 1.034 78 G CA 1.241 46.355 45.100 0.024 0.000 0.818 78 G HN 0.911 nan 8.290 nan 0.000 0.359 79 T N -1.096 113.447 114.554 -0.019 0.000 2.572 79 T HA 0.679 5.029 4.350 -0.000 0.000 0.274 79 T C -1.018 173.637 174.700 -0.073 0.000 0.949 79 T CA -0.561 61.514 62.100 -0.041 0.000 1.126 79 T CB 0.896 69.750 68.868 -0.023 0.000 1.478 79 T HN -0.088 nan 8.240 nan 0.000 0.492 80 L N 1.785 122.952 121.223 -0.093 0.000 2.399 80 L HA 0.434 4.774 4.340 -0.000 0.000 0.265 80 L C 1.408 178.192 176.870 -0.144 0.000 1.089 80 L CA -0.135 54.620 54.840 -0.142 0.000 0.802 80 L CB 1.229 43.191 42.059 -0.162 0.000 1.180 80 L HN 0.866 nan 8.230 nan 0.000 0.454 81 Q N 0.378 120.041 119.800 -0.227 0.000 2.107 81 Q HA 0.012 4.352 4.340 -0.000 0.000 0.195 81 Q C -0.153 175.783 176.000 -0.107 0.000 0.964 81 Q CA 0.924 56.627 55.803 -0.168 0.000 0.833 81 Q CB -0.066 28.565 28.738 -0.179 0.000 0.910 81 Q HN 0.779 nan 8.270 nan 0.000 0.465 82 H N -2.221 116.833 119.070 -0.026 0.000 2.812 82 H HA 0.670 5.226 4.556 -0.000 0.000 0.355 82 H C -2.805 172.490 175.328 -0.055 0.000 1.207 82 H CA -3.204 52.829 56.048 -0.025 0.000 1.217 82 H CB 0.039 29.794 29.762 -0.011 0.000 1.874 82 H HN -0.249 nan 8.280 nan 0.000 0.581 83 P HA 0.293 nan 4.420 nan 0.000 0.284 83 P C -1.038 176.327 177.300 0.107 0.000 1.253 83 P CA -0.561 62.552 63.100 0.022 0.000 0.800 83 P CB 1.431 33.144 31.700 0.021 0.000 0.961 84 V N 2.844 122.727 119.914 -0.052 0.000 2.925 84 V HA 0.550 4.670 4.120 -0.000 0.000 0.311 84 V C -1.135 174.953 176.094 -0.011 0.000 1.104 84 V CA -0.884 61.438 62.300 0.036 0.000 0.954 84 V CB 2.215 34.090 31.823 0.087 0.000 1.022 84 V HN 0.400 nan 8.190 nan 0.000 0.427 85 K N 3.170 123.619 120.400 0.082 0.000 2.397 85 K HA 0.816 5.136 4.320 -0.000 0.000 0.253 85 K C -0.463 176.194 176.600 0.094 0.000 0.932 85 K CA -0.151 56.219 56.287 0.139 0.000 0.795 85 K CB 1.943 34.572 32.500 0.214 0.000 1.159 85 K HN 1.024 nan 8.250 nan 0.000 0.424 86 G N 1.104 109.957 108.800 0.088 0.000 2.660 86 G HA2 0.661 4.621 3.960 -0.000 0.000 0.294 86 G HA3 0.661 4.621 3.960 -0.000 0.000 0.294 86 G C -1.482 173.464 174.900 0.077 0.000 1.369 86 G CA -0.645 44.496 45.100 0.069 0.000 0.912 86 G HN 0.550 nan 8.290 nan 0.000 0.479 87 V N -1.425 118.534 119.914 0.076 0.000 3.087 87 V HA 0.860 4.980 4.120 -0.000 0.000 0.306 87 V C -1.510 174.655 176.094 0.117 0.000 1.187 87 V CA -0.970 61.380 62.300 0.083 0.000 0.999 87 V CB 1.979 33.840 31.823 0.064 0.000 1.049 87 V HN 1.216 nan 8.190 nan 0.000 0.431 88 H N 1.570 120.640 119.070 -0.001 0.000 2.947 88 H HA 0.483 5.039 4.556 -0.000 0.000 0.354 88 H C 0.275 175.596 175.328 -0.012 0.000 1.085 88 H CA 0.915 56.958 56.048 -0.008 0.000 1.253 88 H CB 2.357 32.106 29.762 -0.023 0.000 1.757 88 H HN 1.205 nan 8.280 nan 0.000 0.523 89 T N 2.774 117.050 114.554 -0.463 0.000 13.928 89 T HA -0.301 4.049 4.350 -0.000 0.000 0.416 89 T C 1.526 176.187 174.700 -0.064 0.000 1.443 89 T CA 2.604 64.561 62.100 -0.238 0.000 2.321 89 T CB -1.397 67.396 68.868 -0.125 0.000 2.747 89 T HN 0.873 nan 8.240 nan 0.000 0.336 90 G N 0.295 109.090 108.800 -0.009 0.000 2.403 90 G HA2 0.154 4.114 3.960 -0.000 0.000 0.216 90 G HA3 0.154 4.114 3.960 -0.000 0.000 0.216 90 G C 0.660 175.578 174.900 0.031 0.000 1.154 90 G CA 1.056 46.161 45.100 0.008 0.000 0.784 90 G HN 0.753 nan 8.290 nan 0.000 0.538 91 S N 1.168 116.897 115.700 0.049 0.000 2.549 91 S HA 0.420 4.890 4.470 -0.000 0.000 0.279 91 S C 0.027 174.669 174.600 0.069 0.000 1.321 91 S CA -0.232 58.001 58.200 0.056 0.000 1.054 91 S CB 0.694 63.920 63.200 0.043 0.000 0.899 91 S HN 0.265 nan 8.310 nan 0.000 0.497 92 R N 2.270 122.824 120.500 0.090 0.000 2.437 92 R HA 0.569 4.909 4.340 -0.000 0.000 0.310 92 R C -1.145 175.232 176.300 0.128 0.000 0.955 92 R CA -0.586 55.587 56.100 0.122 0.000 0.851 92 R CB 1.342 31.739 30.300 0.162 0.000 1.161 92 R HN 0.355 nan 8.270 nan 0.000 0.446 93 V N 3.627 123.613 119.914 0.119 0.000 2.815 93 V HA 0.596 4.715 4.120 -0.000 0.000 0.314 93 V C -1.210 175.005 176.094 0.202 0.000 1.064 93 V CA -0.775 61.585 62.300 0.100 0.000 0.952 93 V CB 2.178 34.022 31.823 0.034 0.000 1.020 93 V HN 0.699 nan 8.190 nan 0.000 0.439 94 F N 6.485 126.430 119.950 -0.008 0.000 2.787 94 F HA 0.666 5.193 4.527 -0.000 0.000 0.340 94 F C -0.748 175.045 175.800 -0.012 0.000 1.232 94 F CA -0.855 57.160 58.000 0.024 0.000 1.051 94 F CB 1.354 40.410 39.000 0.094 0.000 1.330 94 F HN 0.495 nan 8.300 nan 0.000 0.522 95 M N 4.161 123.415 119.600 -0.577 0.000 2.598 95 M HA 0.634 5.114 4.480 -0.000 0.000 0.317 95 M C -1.550 174.347 176.300 -0.673 0.000 1.179 95 M CA -0.764 54.242 55.300 -0.490 0.000 0.936 95 M CB 2.267 34.728 32.600 -0.231 0.000 1.713 95 M HN 0.527 nan 8.290 nan 0.000 0.460 96 Q N 2.183 121.746 119.800 -0.394 0.000 2.340 96 Q HA 0.519 4.859 4.340 -0.000 0.000 0.268 96 Q C -2.319 173.602 176.000 -0.131 0.000 1.031 96 Q CA -1.490 54.154 55.803 -0.264 0.000 0.804 96 Q CB 3.056 31.734 28.738 -0.101 0.000 1.286 96 Q HN 0.488 nan 8.270 nan 0.000 0.448 97 P HA -0.115 nan 4.420 nan 0.000 0.210 97 P C -0.717 176.566 177.300 -0.027 0.000 1.141 97 P CA 0.706 63.770 63.100 -0.060 0.000 0.757 97 P CB -0.012 31.661 31.700 -0.046 0.000 0.567 98 A N -1.126 121.689 122.820 -0.008 0.000 2.433 98 A HA 0.026 4.346 4.320 -0.000 0.000 0.685 98 A C 0.544 178.132 177.584 0.006 0.000 0.139 98 A CA 0.117 52.158 52.037 0.007 0.000 0.035 98 A CB -2.350 16.660 19.000 0.017 0.000 3.969 98 A HN 0.688 nan 8.150 nan 0.000 0.547 99 S N 1.822 117.528 115.700 0.009 0.000 2.558 99 S HA 0.396 4.866 4.470 -0.000 0.000 0.293 99 S C 0.325 174.932 174.600 0.013 0.000 1.292 99 S CA 0.588 58.794 58.200 0.010 0.000 1.063 99 S CB 0.486 63.691 63.200 0.009 0.000 0.831 99 S HN 2.039 nan 8.310 nan 0.000 0.499 100 E N 2.637 122.846 120.200 0.015 0.000 2.417 100 E HA 0.368 4.718 4.350 -0.000 0.000 0.261 100 E C 0.966 177.573 176.600 0.012 0.000 1.000 100 E CA 0.204 56.614 56.400 0.017 0.000 0.919 100 E CB 0.087 29.801 29.700 0.024 0.000 0.955 100 E HN 0.637 nan 8.360 nan 0.000 0.455 101 G N 2.325 111.133 108.800 0.013 0.000 2.796 101 G HA2 0.005 3.965 3.960 -0.000 0.000 0.210 101 G HA3 0.005 3.965 3.960 -0.000 0.000 0.210 101 G C 0.818 175.723 174.900 0.008 0.000 1.146 101 G CA 0.400 45.505 45.100 0.010 0.000 0.779 101 G HN 0.585 nan 8.290 nan 0.000 0.535 102 T N -1.058 113.502 114.554 0.010 0.000 3.270 102 T HA 0.370 4.720 4.350 -0.000 0.000 0.279 102 T C 0.678 175.387 174.700 0.016 0.000 0.857 102 T CA 0.560 62.665 62.100 0.009 0.000 0.849 102 T CB 0.585 69.459 68.868 0.010 0.000 1.241 102 T HN 1.204 nan 8.240 nan 0.000 0.663 103 G N 2.173 110.988 108.800 0.024 0.000 3.413 103 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.556 103 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.556 103 G C 0.106 175.038 174.900 0.053 0.000 0.870 103 G CA -0.001 45.126 45.100 0.045 0.000 0.729 103 G HN 1.056 nan 8.290 nan 0.000 0.428 104 I N 0.873 121.466 120.570 0.038 0.000 6.132 104 I HA -0.218 3.952 4.170 -0.000 0.000 0.126 104 I C 0.811 176.936 176.117 0.012 0.000 1.821 104 I CA 0.758 62.072 61.300 0.022 0.000 2.038 104 I CB -0.575 37.451 38.000 0.043 0.000 3.442 104 I HN 0.956 nan 8.210 nan 0.000 0.169 105 I N 1.553 122.127 120.570 0.008 0.000 2.294 105 I HA 0.759 4.929 4.170 -0.000 0.000 0.295 105 I C 0.360 176.474 176.117 -0.004 0.000 1.098 105 I CA 0.200 61.503 61.300 0.005 0.000 1.277 105 I CB 0.826 38.832 38.000 0.010 0.000 1.434 105 I HN 0.305 nan 8.210 nan 0.000 0.498 106 A N 4.061 126.876 122.820 -0.010 0.000 2.597 106 A HA 0.702 5.022 4.320 -0.000 0.000 0.292 106 A C -0.235 177.337 177.584 -0.021 0.000 1.057 106 A CA -0.352 51.672 52.037 -0.021 0.000 0.674 106 A CB 0.649 19.631 19.000 -0.031 0.000 1.278 106 A HN 0.906 nan 8.150 nan 0.000 0.416 107 G N 0.532 109.315 108.800 -0.028 0.000 2.365 107 G HA2 0.556 4.516 3.960 -0.000 0.000 0.249 107 G HA3 0.556 4.516 3.960 -0.000 0.000 0.249 107 G C 0.770 175.656 174.900 -0.023 0.000 1.288 107 G CA 0.481 45.566 45.100 -0.024 0.000 0.887 107 G HN 1.679 nan 8.290 nan 0.000 0.524 108 G N 0.413 109.203 108.800 -0.015 0.000 2.765 108 G HA2 0.475 4.435 3.960 -0.000 0.000 0.230 108 G HA3 0.475 4.435 3.960 -0.000 0.000 0.230 108 G C 0.968 175.856 174.900 -0.020 0.000 1.238 108 G CA 0.883 45.975 45.100 -0.013 0.000 0.854 108 G HN 2.317 nan 8.290 nan 0.000 0.579 109 A N 1.165 123.973 122.820 -0.020 0.000 2.165 109 A HA 0.178 4.498 4.320 -0.000 0.000 0.272 109 A C 1.083 178.638 177.584 -0.047 0.000 1.398 109 A CA 1.577 53.594 52.037 -0.033 0.000 0.726 109 A CB -1.931 17.050 19.000 -0.032 0.000 1.179 109 A HN 2.919 nan 8.150 nan 0.000 0.327 110 M N -1.996 117.576 119.600 -0.048 0.000 3.139 110 M HA -0.148 4.332 4.480 -0.000 0.000 0.244 110 M C 0.405 176.678 176.300 -0.045 0.000 0.495 110 M CA 1.763 57.031 55.300 -0.054 0.000 0.934 110 M CB -1.459 31.105 32.600 -0.060 0.000 3.309 110 M HN 1.139 nan 8.290 nan 0.000 0.316 111 R N 0.770 121.249 120.500 -0.034 0.000 2.419 111 R HA 0.607 4.947 4.340 -0.000 0.000 0.235 111 R C 1.542 177.829 176.300 -0.020 0.000 0.899 111 R CA 0.948 57.033 56.100 -0.025 0.000 1.048 111 R CB 0.333 30.625 30.300 -0.014 0.000 1.182 111 R HN 0.552 nan 8.270 nan 0.000 0.544 112 A N 0.765 123.572 122.820 -0.020 0.000 2.385 112 A HA -0.048 4.271 4.320 -0.000 0.000 0.197 112 A C 1.787 179.359 177.584 -0.019 0.000 1.531 112 A CA 0.886 52.916 52.037 -0.012 0.000 0.620 112 A CB -1.382 17.613 19.000 -0.008 0.000 1.090 112 A HN 0.121 nan 8.150 nan 0.000 0.497 113 V N -0.345 119.557 119.914 -0.019 0.000 2.295 113 V HA -0.329 3.791 4.120 -0.000 0.000 0.262 113 V C 2.289 178.359 176.094 -0.041 0.000 1.098 113 V CA 3.116 65.402 62.300 -0.022 0.000 1.095 113 V CB -0.853 30.947 31.823 -0.038 0.000 0.704 113 V HN 0.606 nan 8.190 nan 0.000 0.454 114 L N 0.424 121.615 121.223 -0.053 0.000 1.989 114 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 114 L C 2.559 179.370 176.870 -0.099 0.000 1.071 114 L CA 2.850 57.645 54.840 -0.074 0.000 0.749 114 L CB -1.082 40.936 42.059 -0.068 0.000 0.890 114 L HN 0.695 nan 8.230 nan 0.000 0.431 115 E N -0.704 119.452 120.200 -0.073 0.000 2.007 115 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 115 E C 1.990 178.535 176.600 -0.093 0.000 0.999 115 E CA 2.158 58.509 56.400 -0.081 0.000 0.811 115 E CB -0.260 29.432 29.700 -0.013 0.000 0.762 115 E HN 0.402 nan 8.360 nan 0.000 0.450 116 V N -1.000 118.888 119.914 -0.044 0.000 3.383 116 V HA 0.054 4.174 4.120 -0.000 0.000 0.272 116 V C 1.634 177.703 176.094 -0.041 0.000 1.181 116 V CA 1.431 63.715 62.300 -0.027 0.000 1.171 116 V CB -0.428 31.393 31.823 -0.004 0.000 0.800 116 V HN 0.359 nan 8.190 nan 0.000 0.515 117 A N 0.015 122.792 122.820 -0.071 0.000 2.081 117 A HA 0.507 4.827 4.320 -0.000 0.000 0.214 117 A C 2.188 179.706 177.584 -0.109 0.000 1.158 117 A CA 1.086 53.079 52.037 -0.072 0.000 0.724 117 A CB -0.358 18.598 19.000 -0.072 0.000 0.826 117 A HN 1.675 nan 8.150 nan 0.000 0.463 118 G N -1.103 107.581 108.800 -0.192 0.000 2.194 118 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.236 118 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.236 118 G C 0.568 175.191 174.900 -0.461 0.000 0.987 118 G CA 0.480 45.410 45.100 -0.284 0.000 0.635 118 G HN 1.803 nan 8.290 nan 0.000 0.520 119 V N -0.544 119.165 119.914 -0.341 0.000 2.599 119 V HA 0.610 4.729 4.120 -0.000 0.000 0.300 119 V C 0.068 175.928 176.094 -0.391 0.000 1.034 119 V CA 0.080 62.222 62.300 -0.262 0.000 1.115 119 V CB 0.470 32.196 31.823 -0.162 0.000 0.934 119 V HN 0.403 nan 8.190 nan 0.000 0.485 120 H N 5.245 124.298 119.070 -0.028 0.000 2.970 120 H HA 0.509 5.064 4.556 -0.000 0.000 0.315 120 H C 0.578 175.892 175.328 -0.024 0.000 0.992 120 H CA 0.101 56.135 56.048 -0.023 0.000 1.363 120 H CB 0.963 30.715 29.762 -0.018 0.000 1.532 120 H HN 1.075 nan 8.280 nan 0.000 0.514 121 N N 0.097 118.852 118.700 0.091 0.000 2.466 121 N HA -0.175 4.565 4.740 -0.000 0.000 0.181 121 N C -0.410 175.108 175.510 0.012 0.000 1.660 121 N CA 0.394 53.471 53.050 0.044 0.000 3.290 121 N CB -0.452 38.054 38.487 0.032 0.000 1.507 121 N HN 0.256 nan 8.380 nan 0.000 1.131 122 V N 1.486 121.392 119.914 -0.012 0.000 2.814 122 V HA 0.371 4.491 4.120 -0.000 0.000 0.307 122 V C 0.218 176.296 176.094 -0.028 0.000 1.089 122 V CA -0.226 62.051 62.300 -0.039 0.000 1.212 122 V CB 0.310 32.089 31.823 -0.074 0.000 0.912 122 V HN 0.237 nan 8.190 nan 0.000 0.497 123 L N 4.992 126.198 121.223 -0.027 0.000 2.295 123 L HA 0.912 5.252 4.340 -0.000 0.000 0.285 123 L C 0.379 177.233 176.870 -0.026 0.000 1.035 123 L CA 0.147 54.984 54.840 -0.005 0.000 0.806 123 L CB 0.746 42.826 42.059 0.036 0.000 1.214 123 L HN 1.090 nan 8.230 nan 0.000 0.426 124 A N 2.777 125.586 122.820 -0.017 0.000 2.435 124 A HA 0.974 5.294 4.320 -0.000 0.000 0.296 124 A C -0.913 176.664 177.584 -0.011 0.000 1.147 124 A CA -0.688 51.332 52.037 -0.028 0.000 0.775 124 A CB 1.902 20.866 19.000 -0.059 0.000 1.340 124 A HN 0.685 nan 8.150 nan 0.000 0.427 125 K N -0.421 119.958 120.400 -0.035 0.000 2.557 125 K HA 0.640 4.960 4.320 -0.000 0.000 0.261 125 K C -1.424 175.005 176.600 -0.286 0.000 0.932 125 K CA -0.157 56.015 56.287 -0.191 0.000 0.829 125 K CB 2.026 34.325 32.500 -0.335 0.000 1.358 125 K HN 1.261 nan 8.250 nan 0.000 0.430 126 A N 4.115 126.765 122.820 -0.284 0.000 2.322 126 A HA 0.464 4.783 4.320 -0.000 0.000 0.327 126 A C -1.408 176.056 177.584 -0.200 0.000 1.394 126 A CA -0.442 51.483 52.037 -0.186 0.000 0.921 126 A CB -0.183 18.765 19.000 -0.086 0.000 1.153 126 A HN 0.632 nan 8.150 nan 0.000 0.523 127 Y N 1.709 122.029 120.300 0.033 0.000 2.335 127 Y HA 0.525 5.075 4.550 -0.000 0.000 0.323 127 Y C 1.401 177.308 175.900 0.011 0.000 1.224 127 Y CA 0.722 58.830 58.100 0.014 0.000 1.241 127 Y CB 1.451 39.914 38.460 0.005 0.000 1.235 127 Y HN 1.210 nan 8.280 nan 0.000 0.492 128 G N 0.701 109.611 108.800 0.183 0.000 2.499 128 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.232 128 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.232 128 G C -0.252 174.686 174.900 0.062 0.000 1.251 128 G CA -0.373 44.784 45.100 0.095 0.000 0.917 128 G HN 0.782 nan 8.290 nan 0.000 0.580 129 S N -0.799 114.927 115.700 0.043 0.000 2.568 129 S HA 0.439 4.909 4.470 -0.000 0.000 0.282 129 S C 1.313 175.928 174.600 0.025 0.000 1.338 129 S CA 1.412 59.629 58.200 0.029 0.000 1.045 129 S CB 0.903 64.117 63.200 0.023 0.000 0.873 129 S HN 1.513 nan 8.310 nan 0.000 0.516 130 T N 3.850 118.413 114.554 0.015 0.000 3.214 130 T HA 0.200 4.550 4.350 -0.000 0.000 0.264 130 T C 0.300 174.998 174.700 -0.003 0.000 1.012 130 T CA -0.476 61.627 62.100 0.005 0.000 0.901 130 T CB -0.668 68.202 68.868 0.004 0.000 1.070 130 T HN 0.587 nan 8.240 nan 0.000 0.561 131 N N 3.361 122.061 118.700 -0.000 0.000 2.434 131 N HA 0.071 4.811 4.740 -0.000 0.000 0.268 131 N C -1.343 174.151 175.510 -0.027 0.000 1.256 131 N CA -1.646 51.399 53.050 -0.007 0.000 0.914 131 N CB 1.682 40.168 38.487 -0.002 0.000 1.088 131 N HN 0.204 nan 8.380 nan 0.000 0.478 132 P HA -0.204 nan 4.420 nan 0.000 0.214 132 P C 1.465 178.710 177.300 -0.092 0.000 1.169 132 P CA 1.336 64.410 63.100 -0.044 0.000 0.908 132 P CB 0.210 31.907 31.700 -0.005 0.000 0.791 133 I N -0.412 120.111 120.570 -0.079 0.000 2.502 133 I HA -0.235 3.935 4.170 -0.000 0.000 0.258 133 I C 1.919 177.898 176.117 -0.230 0.000 1.172 133 I CA 1.580 62.792 61.300 -0.147 0.000 1.430 133 I CB -0.789 37.105 38.000 -0.177 0.000 1.086 133 I HN -0.010 nan 8.210 nan 0.000 0.440 134 N N -1.340 117.268 118.700 -0.153 0.000 2.460 134 N HA 0.055 4.795 4.740 -0.000 0.000 0.193 134 N C 1.761 177.191 175.510 -0.133 0.000 1.080 134 N CA 0.748 53.720 53.050 -0.130 0.000 0.869 134 N CB -0.172 38.357 38.487 0.070 0.000 1.201 134 N HN 0.244 nan 8.380 nan 0.000 0.457 135 V N 1.097 120.949 119.914 -0.104 0.000 2.244 135 V HA 0.040 4.160 4.120 -0.000 0.000 0.244 135 V C 1.015 177.019 176.094 -0.151 0.000 1.042 135 V CA 1.090 63.336 62.300 -0.089 0.000 1.006 135 V CB -0.383 31.405 31.823 -0.059 0.000 0.641 135 V HN 0.061 nan 8.190 nan 0.000 0.446 136 V N 2.879 122.677 119.914 -0.192 0.000 2.304 136 V HA 0.364 4.483 4.120 -0.000 0.000 0.239 136 V C 0.703 176.488 176.094 -0.514 0.000 1.201 136 V CA 1.410 63.552 62.300 -0.264 0.000 1.254 136 V CB -0.714 30.985 31.823 -0.206 0.000 1.335 136 V HN 0.818 nan 8.190 nan 0.000 0.491 137 R N 3.302 123.544 120.500 -0.430 0.000 1.979 137 R HA 0.051 4.391 4.340 -0.000 0.000 0.028 137 R C 1.712 177.861 176.300 -0.251 0.000 0.822 137 R CA 0.710 56.492 56.100 -0.529 0.000 3.465 137 R CB -1.154 28.721 30.300 -0.709 0.000 0.778 137 R HN 0.557 nan 8.270 nan 0.000 0.573 138 A N 0.501 123.222 122.820 -0.164 0.000 2.070 138 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 138 A C 1.914 179.481 177.584 -0.028 0.000 1.159 138 A CA 2.237 54.262 52.037 -0.020 0.000 0.656 138 A CB -0.626 18.396 19.000 0.037 0.000 0.800 138 A HN 0.566 nan 8.150 nan 0.000 0.453 139 T N -1.298 113.212 114.554 -0.072 0.000 2.837 139 T HA -0.022 4.328 4.350 -0.000 0.000 0.248 139 T C 1.736 176.407 174.700 -0.049 0.000 1.033 139 T CA 1.101 63.168 62.100 -0.056 0.000 1.150 139 T CB -0.399 68.427 68.868 -0.070 0.000 0.865 139 T HN 0.144 nan 8.240 nan 0.000 0.425 140 I N 2.413 122.943 120.570 -0.066 0.000 2.147 140 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 140 I C 2.416 178.535 176.117 0.003 0.000 1.059 140 I CA 2.008 63.296 61.300 -0.021 0.000 1.320 140 I CB -0.397 37.613 38.000 0.017 0.000 1.021 140 I HN 0.439 nan 8.210 nan 0.000 0.415 141 D N -0.158 120.242 120.400 0.001 0.000 2.117 141 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 141 D C 2.175 178.489 176.300 0.024 0.000 0.982 141 D CA 1.469 55.484 54.000 0.026 0.000 0.828 141 D CB -0.197 40.625 40.800 0.037 0.000 0.967 141 D HN 0.460 nan 8.370 nan 0.000 0.464 142 G N 0.502 109.311 108.800 0.014 0.000 2.535 142 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 142 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 142 G C 1.745 176.649 174.900 0.008 0.000 1.122 142 G CA 0.082 45.193 45.100 0.018 0.000 0.769 142 G HN 0.252 nan 8.290 nan 0.000 0.549 143 L N -0.388 120.832 121.223 -0.005 0.000 2.298 143 L HA 0.116 4.456 4.340 -0.000 0.000 0.209 143 L C 2.675 179.543 176.870 -0.003 0.000 1.084 143 L CA 0.842 55.672 54.840 -0.017 0.000 0.816 143 L CB -0.170 41.871 42.059 -0.029 0.000 0.967 143 L HN 0.397 nan 8.230 nan 0.000 0.460 144 E N 1.563 121.770 120.200 0.011 0.000 2.001 144 E HA -0.289 4.060 4.350 -0.000 0.000 0.195 144 E C 1.674 178.289 176.600 0.024 0.000 1.002 144 E CA 1.819 58.230 56.400 0.018 0.000 0.819 144 E CB -0.298 29.419 29.700 0.028 0.000 0.769 144 E HN 0.488 nan 8.360 nan 0.000 0.454 145 N N 1.541 120.261 118.700 0.033 0.000 2.503 145 N HA -0.227 4.513 4.740 -0.000 0.000 0.189 145 N C 1.070 176.614 175.510 0.057 0.000 1.048 145 N CA 0.720 53.794 53.050 0.041 0.000 0.905 145 N CB -0.846 37.666 38.487 0.043 0.000 0.951 145 N HN 0.343 nan 8.380 nan 0.000 0.446 146 M N 1.695 121.329 119.600 0.057 0.000 2.251 146 M HA -0.042 4.438 4.480 -0.000 0.000 0.343 146 M C -0.866 175.477 176.300 0.071 0.000 1.245 146 M CA -0.087 55.265 55.300 0.086 0.000 1.061 146 M CB 0.326 32.931 32.600 0.007 0.000 1.723 146 M HN 0.173 nan 8.290 nan 0.000 0.449 147 N N 2.633 121.415 118.700 0.137 0.000 2.362 147 N HA 0.271 5.011 4.740 -0.000 0.000 0.298 147 N C -1.092 174.457 175.510 0.066 0.000 1.048 147 N CA -0.829 52.277 53.050 0.094 0.000 0.858 147 N CB 1.301 39.845 38.487 0.094 0.000 1.218 147 N HN 0.646 nan 8.380 nan 0.000 0.488 148 S N 1.327 117.047 115.700 0.032 0.000 3.364 148 S HA -0.047 4.423 4.470 -0.000 0.000 0.398 148 S C -1.332 173.282 174.600 0.023 0.000 1.011 148 S CA -0.557 57.652 58.200 0.016 0.000 1.756 148 S CB -0.535 62.673 63.200 0.013 0.000 1.100 148 S HN 0.594 nan 8.310 nan 0.000 0.613 149 P HA -0.190 nan 4.420 nan 0.000 0.212 149 P C 1.218 178.527 177.300 0.016 0.000 1.180 149 P CA 1.399 64.512 63.100 0.022 0.000 0.906 149 P CB -0.027 31.668 31.700 -0.008 0.000 0.782 150 E N -0.639 119.563 120.200 0.004 0.000 2.516 150 E HA -0.001 4.349 4.350 -0.000 0.000 0.199 150 E C 0.828 177.432 176.600 0.006 0.000 1.069 150 E CA 0.498 56.900 56.400 0.004 0.000 0.876 150 E CB -0.443 29.256 29.700 -0.002 0.000 0.843 150 E HN 0.228 nan 8.360 nan 0.000 0.530 151 M N 0.805 120.410 119.600 0.008 0.000 3.262 151 M HA 0.093 4.573 4.480 -0.000 0.000 0.450 151 M C 1.194 177.502 176.300 0.014 0.000 1.524 151 M CA 0.010 55.315 55.300 0.009 0.000 0.770 151 M CB 0.647 33.251 32.600 0.006 0.000 1.459 151 M HN 0.061 nan 8.290 nan 0.000 0.517 152 V N -0.697 119.228 119.914 0.018 0.000 2.307 152 V HA -0.058 4.062 4.120 -0.000 0.000 0.245 152 V C 2.456 178.561 176.094 0.018 0.000 1.045 152 V CA 1.966 64.280 62.300 0.024 0.000 1.024 152 V CB -1.594 30.247 31.823 0.031 0.000 0.651 152 V HN 0.439 nan 8.190 nan 0.000 0.449 153 A N 0.963 123.792 122.820 0.015 0.000 2.225 153 A HA -0.222 4.098 4.320 -0.000 0.000 0.222 153 A C 2.459 180.049 177.584 0.011 0.000 1.170 153 A CA 2.662 54.706 52.037 0.012 0.000 0.672 153 A CB -1.191 17.815 19.000 0.010 0.000 0.802 153 A HN 1.191 nan 8.150 nan 0.000 0.481 154 A N 0.209 123.036 122.820 0.011 0.000 1.969 154 A HA -0.332 3.987 4.320 -0.000 0.000 0.223 154 A C 1.978 179.568 177.584 0.010 0.000 1.218 154 A CA 2.821 54.864 52.037 0.010 0.000 0.667 154 A CB -0.366 18.641 19.000 0.012 0.000 0.826 154 A HN 0.734 nan 8.150 nan 0.000 0.472 155 K N -1.645 118.762 120.400 0.011 0.000 2.387 155 K HA 0.273 4.593 4.320 -0.000 0.000 0.197 155 K C 1.208 177.813 176.600 0.009 0.000 1.127 155 K CA -0.012 56.281 56.287 0.010 0.000 0.950 155 K CB -0.182 32.325 32.500 0.010 0.000 1.017 155 K HN 0.279 nan 8.250 nan 0.000 0.519 156 R N 0.605 121.112 120.500 0.011 0.000 3.151 156 R HA 0.089 4.429 4.340 -0.000 0.000 0.283 156 R C 1.309 177.615 176.300 0.009 0.000 1.140 156 R CA 1.501 57.608 56.100 0.010 0.000 1.162 156 R CB -0.709 29.599 30.300 0.013 0.000 1.121 156 R HN 0.500 nan 8.270 nan 0.000 0.552 157 G N 0.305 109.110 108.800 0.008 0.000 3.015 157 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.232 157 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.232 157 G C 0.299 175.202 174.900 0.006 0.000 1.148 157 G CA 1.811 46.915 45.100 0.007 0.000 0.851 157 G HN 0.662 nan 8.290 nan 0.000 0.555 158 K N 0.000 120.404 120.400 0.006 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.290 56.287 0.005 0.000 0.838 158 K CB 0.000 32.503 32.500 0.005 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543