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 1zvp_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSGIKSLELL LQSMSPELMA GDYVFCTVNG ALSDYLSLEP IATFREPEGL DATA SEQUENCE TLVLEAEKAQ QAGLESSALF SLITLTVHSS LEAVGLTAAF ATKLAEHGIS DATA SEQUENCE ANVIAGYYHD HIFVQKEKAQ QALQALGEFA Q 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N -0.682 115.015 115.700 -0.004 0.000 2.428 2 S HA 0.096 4.566 4.470 -0.000 0.000 0.230 2 S C 1.703 176.299 174.600 -0.006 0.000 1.014 2 S CA 1.628 59.825 58.200 -0.005 0.000 0.957 2 S CB -0.226 62.969 63.200 -0.007 0.000 0.784 2 S HN 0.727 nan 8.310 nan 0.000 0.499 3 G N 1.326 110.122 108.800 -0.007 0.000 2.443 3 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.219 3 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.219 3 G C 1.262 176.159 174.900 -0.004 0.000 1.131 3 G CA 0.459 45.554 45.100 -0.008 0.000 0.775 3 G HN 0.479 nan 8.290 nan 0.000 0.547 4 I N 0.626 121.196 120.570 -0.001 0.000 2.500 4 I HA -0.009 4.161 4.170 -0.000 0.000 0.252 4 I C 2.441 178.561 176.117 0.005 0.000 1.142 4 I CA 0.934 62.235 61.300 0.002 0.000 1.451 4 I CB -0.646 37.356 38.000 0.003 0.000 1.093 4 I HN 0.205 nan 8.210 nan 0.000 0.430 5 K N 0.516 120.918 120.400 0.004 0.000 2.148 5 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 5 K C 2.266 178.871 176.600 0.008 0.000 1.050 5 K CA 1.167 57.459 56.287 0.008 0.000 0.942 5 K CB -0.008 32.495 32.500 0.006 0.000 0.724 5 K HN 0.152 nan 8.250 nan 0.000 0.446 6 S N 1.763 117.463 115.700 0.001 0.000 2.368 6 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 6 S C 1.748 176.351 174.600 0.004 0.000 1.030 6 S CA 0.807 59.005 58.200 -0.003 0.000 0.999 6 S CB -0.195 62.996 63.200 -0.014 0.000 0.844 6 S HN 0.279 nan 8.310 nan 0.000 0.459 7 L N 1.747 122.973 121.223 0.005 0.000 2.046 7 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 7 L C 2.078 178.960 176.870 0.021 0.000 1.077 7 L CA 1.873 56.719 54.840 0.010 0.000 0.747 7 L CB -0.721 41.343 42.059 0.008 0.000 0.896 7 L HN 0.353 nan 8.230 nan 0.000 0.432 8 E N -0.173 120.041 120.200 0.023 0.000 2.204 8 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 8 E C 2.296 178.922 176.600 0.043 0.000 0.990 8 E CA 0.957 57.376 56.400 0.032 0.000 0.821 8 E CB 0.005 29.722 29.700 0.028 0.000 0.750 8 E HN 0.500 nan 8.360 nan 0.000 0.477 9 L N 0.468 121.715 121.223 0.039 0.000 2.131 9 L HA -0.076 4.264 4.340 -0.000 0.000 0.206 9 L C 2.320 179.223 176.870 0.056 0.000 1.087 9 L CA 0.398 55.268 54.840 0.049 0.000 0.767 9 L CB -0.079 42.004 42.059 0.040 0.000 0.917 9 L HN 0.254 nan 8.230 nan 0.000 0.441 10 L N -0.333 120.916 121.223 0.042 0.000 2.079 10 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 10 L C 1.872 178.780 176.870 0.062 0.000 1.081 10 L CA 1.192 56.060 54.840 0.046 0.000 0.752 10 L CB -0.024 42.052 42.059 0.027 0.000 0.896 10 L HN 0.281 nan 8.230 nan 0.000 0.433 11 L N -0.287 120.973 121.223 0.061 0.000 2.645 11 L HA 0.096 4.436 4.340 -0.000 0.000 0.235 11 L C 0.692 177.629 176.870 0.111 0.000 1.150 11 L CA 0.870 55.754 54.840 0.073 0.000 0.911 11 L CB -0.610 41.485 42.059 0.060 0.000 1.077 11 L HN 0.300 nan 8.230 nan 0.000 0.438 12 Q N -1.637 118.232 119.800 0.114 0.000 2.351 12 Q HA 0.361 4.701 4.340 -0.000 0.000 0.273 12 Q C -0.111 175.978 176.000 0.147 0.000 1.077 12 Q CA -0.573 55.313 55.803 0.139 0.000 0.843 12 Q CB 2.328 31.127 28.738 0.102 0.000 1.367 12 Q HN 0.039 nan 8.270 nan 0.000 0.449 13 S N 0.780 116.580 115.700 0.167 0.000 2.562 13 S HA 0.096 4.565 4.470 -0.000 0.000 0.281 13 S C 0.799 175.432 174.600 0.055 0.000 1.333 13 S CA -0.252 58.029 58.200 0.134 0.000 1.052 13 S CB 0.373 63.646 63.200 0.122 0.000 0.884 13 S HN 0.565 nan 8.310 nan 0.000 0.506 14 M N 2.710 122.334 119.600 0.041 0.000 2.495 14 M HA 0.186 4.665 4.480 -0.000 0.000 0.237 14 M C 0.793 177.051 176.300 -0.069 0.000 1.131 14 M CA 0.250 55.549 55.300 -0.002 0.000 1.032 14 M CB -1.381 31.231 32.600 0.019 0.000 1.513 14 M HN 0.752 nan 8.290 nan 0.000 0.488 15 S N 1.583 117.248 115.700 -0.059 0.000 3.524 15 S HA -0.072 4.398 4.470 -0.000 0.000 0.377 15 S C -2.276 172.262 174.600 -0.104 0.000 0.949 15 S CA -0.040 58.109 58.200 -0.086 0.000 1.264 15 S CB -1.406 61.716 63.200 -0.130 0.000 0.918 15 S HN 0.360 nan 8.310 nan 0.000 0.517 16 P HA 0.334 nan 4.420 nan 0.000 0.274 16 P C -0.395 176.849 177.300 -0.093 0.000 1.231 16 P CA -0.169 62.870 63.100 -0.102 0.000 0.790 16 P CB 0.593 32.247 31.700 -0.077 0.000 0.951 17 E N 1.447 121.583 120.200 -0.107 0.000 2.275 17 E HA 0.439 4.789 4.350 -0.000 0.000 0.270 17 E C -0.935 175.622 176.600 -0.072 0.000 0.882 17 E CA -1.039 55.311 56.400 -0.083 0.000 0.758 17 E CB 1.489 31.132 29.700 -0.094 0.000 1.195 17 E HN 0.262 nan 8.360 nan 0.000 0.419 18 L N 4.071 125.268 121.223 -0.045 0.000 2.313 18 L HA 0.270 4.610 4.340 -0.000 0.000 0.282 18 L C -0.389 176.474 176.870 -0.011 0.000 1.092 18 L CA -0.486 54.338 54.840 -0.026 0.000 0.831 18 L CB 0.761 42.815 42.059 -0.008 0.000 1.159 18 L HN 0.662 nan 8.230 nan 0.000 0.442 19 M N 3.429 123.028 119.600 -0.002 0.000 2.291 19 M HA 0.322 4.801 4.480 -0.000 0.000 0.324 19 M C 0.424 176.773 176.300 0.083 0.000 1.148 19 M CA -0.419 54.901 55.300 0.032 0.000 1.104 19 M CB 0.950 33.564 32.600 0.023 0.000 1.483 19 M HN 0.555 nan 8.290 nan 0.000 0.467 20 A N 1.056 123.927 122.820 0.085 0.000 2.445 20 A HA 0.598 4.918 4.320 -0.000 0.000 0.242 20 A C 0.683 178.347 177.584 0.133 0.000 1.075 20 A CA 0.535 52.621 52.037 0.082 0.000 0.777 20 A CB -0.348 18.683 19.000 0.052 0.000 1.013 20 A HN 1.215 nan 8.150 nan 0.000 0.493 21 G N 1.506 110.333 108.800 0.045 0.000 2.640 21 G HA2 0.224 4.184 3.960 -0.000 0.000 0.686 21 G HA3 0.224 4.184 3.960 -0.000 0.000 0.686 21 G C -1.357 173.450 174.900 -0.154 0.000 1.229 21 G CA -0.530 44.490 45.100 -0.133 0.000 0.796 21 G HN 0.833 nan 8.290 nan 0.000 0.654 22 D N 0.465 120.709 120.400 -0.259 0.000 2.193 22 D HA 0.618 5.258 4.640 -0.000 0.000 0.244 22 D C -0.252 175.899 176.300 -0.249 0.000 1.064 22 D CA 0.309 54.247 54.000 -0.102 0.000 0.845 22 D CB 1.051 41.831 40.800 -0.035 0.000 1.148 22 D HN 0.335 nan 8.370 nan 0.000 0.464 23 Y N -0.112 120.346 120.300 0.264 0.000 2.549 23 Y HA 0.529 5.078 4.550 -0.000 0.000 0.339 23 Y C 0.360 176.458 175.900 0.329 0.000 1.053 23 Y CA -1.049 57.211 58.100 0.265 0.000 1.105 23 Y CB 1.911 40.592 38.460 0.369 0.000 1.258 23 Y HN 0.148 nan 8.280 nan 0.000 0.478 24 V N -1.082 119.042 119.914 0.350 0.000 3.007 24 V HA 0.622 4.742 4.120 -0.000 0.000 0.311 24 V C -1.349 174.858 176.094 0.189 0.000 1.120 24 V CA -1.383 61.138 62.300 0.368 0.000 0.980 24 V CB 1.937 33.888 31.823 0.212 0.000 1.033 24 V HN 0.602 nan 8.190 nan 0.000 0.429 25 F N 1.442 121.434 119.950 0.070 0.000 2.421 25 F HA 0.772 5.299 4.527 -0.000 0.000 0.337 25 F C 0.356 176.145 175.800 -0.018 0.000 1.105 25 F CA -0.150 57.812 58.000 -0.063 0.000 1.049 25 F CB 1.631 40.551 39.000 -0.133 0.000 1.139 25 F HN 0.688 nan 8.300 nan 0.000 0.479 26 C N 1.441 120.775 119.300 0.057 0.000 2.898 26 C HA 0.624 5.084 4.460 -0.000 0.000 0.304 26 C C -0.112 174.870 174.990 -0.013 0.000 1.237 26 C CA -0.867 58.163 59.018 0.020 0.000 1.529 26 C CB 1.889 29.608 27.740 -0.035 0.000 2.021 26 C HN 0.791 nan 8.230 nan 0.000 0.474 27 T N 1.730 116.277 114.554 -0.012 0.000 2.829 27 T HA 0.773 5.123 4.350 -0.000 0.000 0.280 27 T C -0.501 174.157 174.700 -0.070 0.000 0.999 27 T CA -0.244 61.836 62.100 -0.034 0.000 0.983 27 T CB 0.749 69.619 68.868 0.003 0.000 0.968 27 T HN 0.992 nan 8.240 nan 0.000 0.446 28 V N 2.561 122.398 119.914 -0.128 0.000 3.158 28 V HA 0.694 4.814 4.120 -0.000 0.000 0.311 28 V C -0.495 175.564 176.094 -0.058 0.000 1.181 28 V CA -1.260 60.953 62.300 -0.146 0.000 1.054 28 V CB 2.040 33.582 31.823 -0.468 0.000 1.085 28 V HN 0.873 nan 8.190 nan 0.000 0.446 29 N N 0.291 119.017 118.700 0.043 0.000 2.405 29 N HA 0.640 5.380 4.740 -0.000 0.000 0.299 29 N C 0.164 175.775 175.510 0.169 0.000 1.075 29 N CA 0.492 53.594 53.050 0.087 0.000 0.884 29 N CB 1.762 40.298 38.487 0.082 0.000 1.194 29 N HN 1.515 nan 8.380 nan 0.000 0.491 30 G N 0.741 109.613 108.800 0.119 0.000 2.568 30 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.222 30 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.222 30 G C -0.661 174.332 174.900 0.155 0.000 1.321 30 G CA -0.319 44.859 45.100 0.130 0.000 0.893 30 G HN 0.772 nan 8.290 nan 0.000 0.569 31 A N -0.648 122.257 122.820 0.142 0.000 2.371 31 A HA 0.670 4.990 4.320 -0.000 0.000 0.257 31 A C 1.676 179.377 177.584 0.194 0.000 1.089 31 A CA 0.415 52.520 52.037 0.113 0.000 0.794 31 A CB 0.863 19.897 19.000 0.058 0.000 1.029 31 A HN 1.661 nan 8.150 nan 0.000 0.488 32 L N 2.031 123.332 121.223 0.130 0.000 2.079 32 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 32 L C 2.603 179.558 176.870 0.142 0.000 1.081 32 L CA 2.417 57.342 54.840 0.142 0.000 0.752 32 L CB -0.389 41.701 42.059 0.052 0.000 0.896 32 L HN 0.988 nan 8.230 nan 0.000 0.433 33 S N -0.956 114.788 115.700 0.073 0.000 2.402 33 S HA -0.220 4.249 4.470 -0.000 0.000 0.233 33 S C 1.409 176.004 174.600 -0.008 0.000 1.030 33 S CA 1.424 59.641 58.200 0.029 0.000 1.003 33 S CB -0.560 62.645 63.200 0.009 0.000 0.813 33 S HN 0.500 nan 8.310 nan 0.000 0.477 34 D N 0.489 120.865 120.400 -0.040 0.000 2.264 34 D HA -0.047 4.593 4.640 -0.000 0.000 0.208 34 D C 0.729 176.788 176.300 -0.401 0.000 0.966 34 D CA 1.095 54.940 54.000 -0.259 0.000 0.864 34 D CB -0.171 40.372 40.800 -0.429 0.000 0.933 34 D HN 0.624 nan 8.370 nan 0.000 0.499 35 Y N -0.493 119.804 120.300 -0.005 0.000 2.500 35 Y HA 0.127 4.677 4.550 -0.000 0.000 0.246 35 Y C 1.642 177.539 175.900 -0.006 0.000 1.146 35 Y CA -0.435 57.662 58.100 -0.005 0.000 1.230 35 Y CB 0.313 38.769 38.460 -0.006 0.000 1.214 35 Y HN -0.192 nan 8.280 nan 0.000 0.526 36 L N 0.460 121.740 121.223 0.095 0.000 2.089 36 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 36 L C 2.490 179.386 176.870 0.043 0.000 1.079 36 L CA 2.259 57.133 54.840 0.057 0.000 0.758 36 L CB -1.213 40.863 42.059 0.028 0.000 0.891 36 L HN 0.335 nan 8.230 nan 0.000 0.433 37 S N -1.768 113.949 115.700 0.028 0.000 2.474 37 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 37 S C 1.892 176.513 174.600 0.034 0.000 0.997 37 S CA 0.705 58.916 58.200 0.019 0.000 0.949 37 S CB -0.618 62.581 63.200 -0.000 0.000 0.766 37 S HN 0.470 nan 8.310 nan 0.000 0.517 38 L N 0.576 121.836 121.223 0.061 0.000 2.395 38 L HA 0.153 4.493 4.340 -0.000 0.000 0.218 38 L C 0.431 177.333 176.870 0.054 0.000 1.130 38 L CA 0.401 55.282 54.840 0.068 0.000 0.826 38 L CB -0.855 41.270 42.059 0.110 0.000 0.941 38 L HN 0.286 nan 8.230 nan 0.000 0.451 39 E N -0.308 119.922 120.200 0.050 0.000 2.230 39 E HA -0.160 4.189 4.350 -0.000 0.000 0.206 39 E C -2.112 174.515 176.600 0.046 0.000 1.309 39 E CA -0.361 56.065 56.400 0.042 0.000 0.697 39 E CB -1.155 28.569 29.700 0.039 0.000 1.146 39 E HN 0.347 nan 8.360 nan 0.000 0.363 40 P HA -0.005 nan 4.420 nan 0.000 0.271 40 P C 0.634 177.939 177.300 0.009 0.000 1.216 40 P CA 0.158 63.266 63.100 0.014 0.000 0.771 40 P CB 0.860 32.547 31.700 -0.023 0.000 0.864 41 I N 1.037 121.618 120.570 0.018 0.000 2.546 41 I HA -0.030 4.140 4.170 -0.000 0.000 0.255 41 I C 0.631 176.709 176.117 -0.065 0.000 1.163 41 I CA 0.843 62.138 61.300 -0.008 0.000 1.457 41 I CB 0.073 38.068 38.000 -0.008 0.000 1.092 41 I HN 0.411 nan 8.210 nan 0.000 0.434 42 A N -0.755 121.999 122.820 -0.111 0.000 2.556 42 A HA 0.732 5.052 4.320 -0.000 0.000 0.294 42 A C -0.691 176.824 177.584 -0.114 0.000 1.091 42 A CA -0.345 51.624 52.037 -0.113 0.000 0.704 42 A CB 1.664 20.567 19.000 -0.163 0.000 1.300 42 A HN 0.063 nan 8.150 nan 0.000 0.406 43 T N 0.684 115.206 114.554 -0.053 0.000 2.952 43 T HA 0.619 4.969 4.350 -0.000 0.000 0.305 43 T C -1.857 172.870 174.700 0.046 0.000 1.064 43 T CA -0.068 62.010 62.100 -0.036 0.000 1.008 43 T CB 0.758 69.597 68.868 -0.049 0.000 1.078 43 T HN 0.598 nan 8.240 nan 0.000 0.459 44 F N 2.439 122.348 119.950 -0.070 0.000 2.585 44 F HA 0.533 5.060 4.527 -0.000 0.000 0.319 44 F C -0.113 175.668 175.800 -0.032 0.000 1.165 44 F CA -0.956 57.023 58.000 -0.035 0.000 0.949 44 F CB 1.496 40.486 39.000 -0.016 0.000 1.218 44 F HN 0.375 nan 8.300 nan 0.000 0.453 45 R N 5.391 125.770 120.500 -0.202 0.000 2.325 45 R HA 0.215 4.555 4.340 -0.000 0.000 0.323 45 R C -0.620 175.783 176.300 0.172 0.000 1.177 45 R CA -0.010 56.066 56.100 -0.039 0.000 1.018 45 R CB 0.232 30.452 30.300 -0.133 0.000 1.070 45 R HN 0.671 nan 8.270 nan 0.000 0.495 46 E N 4.548 124.922 120.200 0.289 0.000 2.277 46 E HA 0.117 4.467 4.350 -0.000 0.000 0.274 46 E C -1.758 174.917 176.600 0.124 0.000 1.022 46 E CA -2.112 54.441 56.400 0.256 0.000 0.853 46 E CB 1.302 31.103 29.700 0.168 0.000 1.086 46 E HN 0.398 nan 8.360 nan 0.000 0.397 47 P HA -0.214 nan 4.420 nan 0.000 0.217 47 P C 0.281 177.608 177.300 0.046 0.000 1.151 47 P CA 1.394 64.530 63.100 0.060 0.000 0.849 47 P CB 0.222 31.953 31.700 0.052 0.000 0.787 48 E N -1.183 119.045 120.200 0.046 0.000 2.511 48 E HA 0.323 4.673 4.350 -0.000 0.000 0.196 48 E C 1.050 177.669 176.600 0.032 0.000 1.066 48 E CA 0.517 56.936 56.400 0.033 0.000 0.871 48 E CB -0.394 29.322 29.700 0.026 0.000 0.863 48 E HN 0.238 nan 8.360 nan 0.000 0.520 49 G N -0.100 108.723 108.800 0.040 0.000 2.355 49 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.619 49 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.619 49 G C -1.720 173.197 174.900 0.029 0.000 1.337 49 G CA -1.009 44.107 45.100 0.027 0.000 0.993 49 G HN 0.075 nan 8.290 nan 0.000 0.599 50 L N 1.213 122.430 121.223 -0.010 0.000 2.313 50 L HA 0.622 4.962 4.340 -0.000 0.000 0.282 50 L C 0.972 177.810 176.870 -0.054 0.000 1.092 50 L CA 0.064 54.885 54.840 -0.032 0.000 0.831 50 L CB 0.704 42.709 42.059 -0.089 0.000 1.159 50 L HN 0.647 nan 8.230 nan 0.000 0.442 51 T N 6.792 121.353 114.554 0.012 0.000 2.794 51 T HA 0.455 4.805 4.350 -0.000 0.000 0.296 51 T C -0.096 174.549 174.700 -0.092 0.000 0.949 51 T CA -0.112 61.981 62.100 -0.011 0.000 1.101 51 T CB 0.202 69.112 68.868 0.070 0.000 0.905 51 T HN 0.406 nan 8.240 nan 0.000 0.516 52 L N 3.355 124.481 121.223 -0.162 0.000 2.346 52 L HA 0.627 4.967 4.340 -0.000 0.000 0.276 52 L C -0.551 176.134 176.870 -0.309 0.000 1.006 52 L CA -1.205 53.514 54.840 -0.203 0.000 0.817 52 L CB 1.932 43.874 42.059 -0.194 0.000 1.272 52 L HN 0.320 nan 8.230 nan 0.000 0.421 53 V N 4.801 124.480 119.914 -0.392 0.000 2.370 53 V HA 0.531 4.651 4.120 -0.000 0.000 0.283 53 V C -0.104 175.875 176.094 -0.192 0.000 1.023 53 V CA -0.331 61.629 62.300 -0.565 0.000 0.857 53 V CB 1.590 32.796 31.823 -1.029 0.000 0.985 53 V HN 0.513 nan 8.190 nan 0.000 0.443 54 L N 2.815 124.015 121.223 -0.039 0.000 2.393 54 L HA 0.551 4.890 4.340 -0.000 0.000 0.260 54 L C 0.240 177.192 176.870 0.136 0.000 1.002 54 L CA -0.766 54.122 54.840 0.079 0.000 0.818 54 L CB 2.185 44.255 42.059 0.017 0.000 1.369 54 L HN 0.471 nan 8.230 nan 0.000 0.412 55 E N 0.689 120.905 120.200 0.027 0.000 2.481 55 E HA -0.059 4.290 4.350 -0.000 0.000 0.263 55 E C 0.658 177.204 176.600 -0.091 0.000 0.992 55 E CA 0.562 56.840 56.400 -0.203 0.000 0.938 55 E CB 1.291 30.892 29.700 -0.164 0.000 0.933 55 E HN 0.749 nan 8.360 nan 0.000 0.453 56 A N 4.356 127.110 122.820 -0.109 0.000 1.873 56 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 56 A C 1.709 179.283 177.584 -0.016 0.000 1.193 56 A CA 2.232 54.252 52.037 -0.029 0.000 0.629 56 A CB -0.397 18.587 19.000 -0.027 0.000 0.826 56 A HN 0.643 nan 8.150 nan 0.000 0.447 57 E N -0.562 119.620 120.200 -0.031 0.000 2.442 57 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 57 E C 1.471 178.067 176.600 -0.006 0.000 1.030 57 E CA 1.075 57.466 56.400 -0.015 0.000 0.869 57 E CB -0.164 29.525 29.700 -0.018 0.000 0.857 57 E HN 0.438 nan 8.360 nan 0.000 0.505 58 K N 0.790 121.184 120.400 -0.009 0.000 2.103 58 K HA 0.176 4.496 4.320 -0.000 0.000 0.204 58 K C 1.943 178.557 176.600 0.023 0.000 1.052 58 K CA 1.292 57.583 56.287 0.008 0.000 0.945 58 K CB -0.370 32.136 32.500 0.009 0.000 0.722 58 K HN 0.250 nan 8.250 nan 0.000 0.443 59 A N 0.280 123.113 122.820 0.022 0.000 1.935 59 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 59 A C 2.117 179.721 177.584 0.033 0.000 1.178 59 A CA 1.021 53.078 52.037 0.034 0.000 0.640 59 A CB -0.397 18.622 19.000 0.032 0.000 0.825 59 A HN 0.293 nan 8.150 nan 0.000 0.447 60 Q N 0.320 120.134 119.800 0.024 0.000 2.020 60 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 60 Q C 1.122 177.135 176.000 0.021 0.000 0.982 60 Q CA 2.006 57.822 55.803 0.021 0.000 0.838 60 Q CB -0.186 28.561 28.738 0.014 0.000 0.899 60 Q HN 0.785 nan 8.270 nan 0.000 0.423 61 Q N -0.898 118.912 119.800 0.018 0.000 2.244 61 Q HA 0.410 4.749 4.340 -0.000 0.000 0.239 61 Q C 0.369 176.383 176.000 0.023 0.000 0.890 61 Q CA 0.499 56.312 55.803 0.017 0.000 0.964 61 Q CB 0.405 29.149 28.738 0.011 0.000 1.076 61 Q HN 0.290 nan 8.270 nan 0.000 0.447 62 A N 0.160 123.000 122.820 0.034 0.000 2.431 62 A HA 0.626 4.946 4.320 -0.000 0.000 0.239 62 A C 1.516 179.131 177.584 0.051 0.000 1.230 62 A CA 0.094 52.158 52.037 0.046 0.000 0.928 62 A CB -0.034 19.008 19.000 0.070 0.000 1.006 62 A HN 0.669 nan 8.150 nan 0.000 0.520 63 G N -0.520 108.305 108.800 0.041 0.000 2.176 63 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.253 63 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.253 63 G C 0.154 175.081 174.900 0.045 0.000 0.979 63 G CA 0.231 45.354 45.100 0.039 0.000 0.641 63 G HN 0.502 nan 8.290 nan 0.000 0.530 64 L N 1.165 122.421 121.223 0.053 0.000 2.410 64 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 64 L C 0.903 177.798 176.870 0.040 0.000 1.144 64 L CA -0.179 54.691 54.840 0.050 0.000 0.863 64 L CB 0.749 42.838 42.059 0.050 0.000 1.140 64 L HN 0.207 nan 8.230 nan 0.000 0.463 65 E N 1.951 122.173 120.200 0.038 0.000 2.331 65 E HA 0.122 4.471 4.350 -0.000 0.000 0.272 65 E C -0.353 176.269 176.600 0.037 0.000 1.036 65 E CA -0.533 55.887 56.400 0.033 0.000 0.864 65 E CB 1.131 30.849 29.700 0.029 0.000 1.035 65 E HN 0.590 nan 8.360 nan 0.000 0.408 66 S N 2.016 117.735 115.700 0.031 0.000 3.799 66 S HA -0.141 4.329 4.470 -0.000 0.000 0.454 66 S C 0.064 174.690 174.600 0.044 0.000 1.130 66 S CA 0.417 58.636 58.200 0.032 0.000 0.966 66 S CB 0.015 63.227 63.200 0.020 0.000 0.680 66 S HN 0.491 nan 8.310 nan 0.000 0.496 67 S N 2.523 118.262 115.700 0.064 0.000 2.758 67 S HA 0.769 5.239 4.470 -0.000 0.000 0.292 67 S C 0.197 174.828 174.600 0.050 0.000 1.131 67 S CA -0.381 57.873 58.200 0.091 0.000 0.997 67 S CB 1.029 64.332 63.200 0.172 0.000 1.111 67 S HN 0.948 nan 8.310 nan 0.000 0.552 68 A N 1.641 124.473 122.820 0.021 0.000 2.407 68 A HA 0.502 4.822 4.320 -0.000 0.000 0.248 68 A C -0.108 177.343 177.584 -0.221 0.000 1.082 68 A CA -0.435 51.520 52.037 -0.137 0.000 0.785 68 A CB -0.287 18.565 19.000 -0.247 0.000 1.020 68 A HN 0.820 nan 8.150 nan 0.000 0.489 69 L N 1.710 122.794 121.223 -0.231 0.000 2.349 69 L HA 0.355 4.694 4.340 -0.000 0.000 0.275 69 L C -0.917 175.786 176.870 -0.279 0.000 1.115 69 L CA 0.123 54.888 54.840 -0.125 0.000 0.820 69 L CB 0.358 42.391 42.059 -0.043 0.000 1.135 69 L HN 0.621 nan 8.230 nan 0.000 0.445 70 F N 0.481 120.572 119.950 0.235 0.000 2.508 70 F HA 0.385 4.912 4.527 -0.000 0.000 0.325 70 F C 0.470 176.490 175.800 0.366 0.000 1.090 70 F CA -0.413 57.785 58.000 0.329 0.000 0.945 70 F CB 2.117 41.420 39.000 0.504 0.000 1.156 70 F HN 0.314 nan 8.300 nan 0.000 0.463 71 S N 2.545 118.526 115.700 0.468 0.000 2.608 71 S HA 0.648 5.118 4.470 -0.000 0.000 0.291 71 S C -1.232 173.501 174.600 0.221 0.000 1.146 71 S CA -0.555 57.840 58.200 0.324 0.000 1.043 71 S CB 1.620 64.924 63.200 0.174 0.000 1.037 71 S HN 0.485 nan 8.310 nan 0.000 0.520 72 L N 3.354 124.619 121.223 0.070 0.000 2.313 72 L HA 0.665 5.005 4.340 -0.000 0.000 0.283 72 L C -1.397 175.351 176.870 -0.203 0.000 1.013 72 L CA -0.143 54.502 54.840 -0.325 0.000 0.816 72 L CB 0.535 42.265 42.059 -0.549 0.000 1.236 72 L HN 0.604 nan 8.230 nan 0.000 0.419 73 I N 4.389 124.808 120.570 -0.251 0.000 2.436 73 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 73 I C -0.239 175.755 176.117 -0.205 0.000 1.010 73 I CA -0.320 60.876 61.300 -0.173 0.000 1.098 73 I CB 2.061 39.984 38.000 -0.130 0.000 1.266 73 I HN 0.568 nan 8.210 nan 0.000 0.434 74 T N 6.564 121.018 114.554 -0.167 0.000 2.867 74 T HA 0.477 4.827 4.350 -0.000 0.000 0.282 74 T C -0.377 174.160 174.700 -0.272 0.000 1.000 74 T CA -0.508 61.465 62.100 -0.211 0.000 1.042 74 T CB 1.228 70.017 68.868 -0.132 0.000 0.973 74 T HN 0.070 nan 8.240 nan 0.000 0.465 75 L N 3.833 124.858 121.223 -0.331 0.000 2.257 75 L HA 0.312 4.652 4.340 -0.000 0.000 0.290 75 L C 1.829 178.533 176.870 -0.277 0.000 1.044 75 L CA 0.059 54.735 54.840 -0.273 0.000 0.810 75 L CB 0.672 42.560 42.059 -0.285 0.000 1.193 75 L HN 0.922 nan 8.230 nan 0.000 0.425 76 T N -0.370 114.018 114.554 -0.277 0.000 3.081 76 T HA 0.062 4.412 4.350 -0.000 0.000 0.255 76 T C 0.910 175.515 174.700 -0.158 0.000 1.113 76 T CA -0.139 61.782 62.100 -0.300 0.000 1.082 76 T CB -0.012 68.707 68.868 -0.249 0.000 0.939 76 T HN 0.172 nan 8.240 nan 0.000 0.506 77 V N 3.942 123.731 119.914 -0.208 0.000 2.843 77 V HA 0.013 4.132 4.120 -0.000 0.000 0.305 77 V C 0.062 176.008 176.094 -0.248 0.000 1.120 77 V CA -0.350 61.721 62.300 -0.382 0.000 1.254 77 V CB -0.347 31.347 31.823 -0.215 0.000 0.901 77 V HN 0.773 nan 8.190 nan 0.000 0.503 78 H N 4.461 123.572 119.070 0.068 0.000 2.878 78 H HA 0.656 5.212 4.556 -0.000 0.000 0.290 78 H C 0.198 175.546 175.328 0.035 0.000 1.065 78 H CA 0.386 56.468 56.048 0.056 0.000 1.477 78 H CB 0.613 30.398 29.762 0.037 0.000 1.484 78 H HN 0.629 nan 8.280 nan 0.000 0.504 79 S N 1.889 117.650 115.700 0.102 0.000 2.595 79 S HA 0.579 5.049 4.470 -0.000 0.000 0.270 79 S C -0.753 173.837 174.600 -0.018 0.000 1.145 79 S CA -0.366 57.863 58.200 0.049 0.000 0.825 79 S CB 0.708 63.937 63.200 0.049 0.000 1.107 79 S HN 0.872 nan 8.310 nan 0.000 0.461 80 S N 1.756 117.433 115.700 -0.037 0.000 2.798 80 S HA 0.628 5.098 4.470 -0.000 0.000 0.312 80 S C 0.263 174.796 174.600 -0.110 0.000 1.122 80 S CA -0.827 57.310 58.200 -0.104 0.000 0.949 80 S CB 0.381 63.527 63.200 -0.090 0.000 1.235 80 S HN 0.523 nan 8.310 nan 0.000 0.552 81 L N 1.315 122.439 121.223 -0.165 0.000 2.650 81 L HA 0.246 4.586 4.340 -0.000 0.000 0.235 81 L C 0.844 177.671 176.870 -0.071 0.000 1.149 81 L CA 1.027 55.789 54.840 -0.130 0.000 0.887 81 L CB -1.655 40.291 42.059 -0.187 0.000 1.021 81 L HN 0.882 nan 8.230 nan 0.000 0.441 82 E N -0.841 119.324 120.200 -0.058 0.000 4.230 82 E HA 0.350 4.700 4.350 -0.000 0.000 0.216 82 E C -0.436 176.151 176.600 -0.021 0.000 1.132 82 E CA -0.274 56.106 56.400 -0.033 0.000 1.404 82 E CB 0.488 30.169 29.700 -0.032 0.000 1.183 82 E HN 0.050 nan 8.360 nan 0.000 0.431 83 A N 1.053 123.865 122.820 -0.013 0.000 2.256 83 A HA 0.437 4.757 4.320 -0.000 0.000 0.317 83 A C -0.094 177.491 177.584 0.001 0.000 1.318 83 A CA -0.735 51.303 52.037 0.001 0.000 0.894 83 A CB 1.252 20.261 19.000 0.015 0.000 1.165 83 A HN 0.303 nan 8.150 nan 0.000 0.525 84 V N 4.133 124.045 119.914 -0.003 0.000 2.488 84 V HA 0.592 4.712 4.120 -0.000 0.000 0.277 84 V C 1.016 177.103 176.094 -0.010 0.000 1.046 84 V CA 1.551 63.845 62.300 -0.010 0.000 0.986 84 V CB 0.476 32.292 31.823 -0.012 0.000 0.989 84 V HN 2.098 nan 8.190 nan 0.000 0.475 85 G N 4.624 113.409 108.800 -0.025 0.000 2.253 85 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.209 85 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.209 85 G C 0.445 175.318 174.900 -0.045 0.000 0.997 85 G CA 0.366 45.447 45.100 -0.032 0.000 0.640 85 G HN 1.041 nan 8.290 nan 0.000 0.496 86 L N 1.603 122.813 121.223 -0.022 0.000 2.027 86 L HA 0.174 4.514 4.340 -0.000 0.000 0.206 86 L C 2.877 179.660 176.870 -0.144 0.000 1.074 86 L CA 3.358 58.209 54.840 0.019 0.000 0.745 86 L CB -0.754 41.367 42.059 0.104 0.000 0.898 86 L HN 0.286 nan 8.230 nan 0.000 0.433 87 T N -0.333 114.053 114.554 -0.279 0.000 2.777 87 T HA -0.138 4.211 4.350 -0.000 0.000 0.266 87 T C 1.909 176.147 174.700 -0.769 0.000 1.040 87 T CA 1.214 62.846 62.100 -0.780 0.000 1.141 87 T CB -0.525 68.128 68.868 -0.358 0.000 0.868 87 T HN 0.490 nan 8.240 nan 0.000 0.444 88 A N 1.640 124.243 122.820 -0.362 0.000 1.908 88 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 88 A C 2.651 180.106 177.584 -0.215 0.000 1.181 88 A CA 1.987 53.879 52.037 -0.242 0.000 0.627 88 A CB -1.223 17.697 19.000 -0.133 0.000 0.818 88 A HN 0.513 nan 8.150 nan 0.000 0.445 89 A N 0.085 122.802 122.820 -0.171 0.000 1.851 89 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 89 A C 2.112 179.691 177.584 -0.009 0.000 1.195 89 A CA 1.833 53.837 52.037 -0.055 0.000 0.622 89 A CB -1.108 17.902 19.000 0.016 0.000 0.831 89 A HN 1.079 nan 8.150 nan 0.000 0.444 90 F N -0.464 119.495 119.950 0.016 0.000 2.186 90 F HA 0.161 4.688 4.527 -0.000 0.000 0.299 90 F C 2.345 178.159 175.800 0.024 0.000 1.090 90 F CA 0.868 58.878 58.000 0.017 0.000 1.307 90 F CB -0.813 38.190 39.000 0.004 0.000 1.019 90 F HN 0.205 nan 8.300 nan 0.000 0.489 91 A N 0.865 123.549 122.820 -0.227 0.000 1.902 91 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 91 A C 2.178 179.759 177.584 -0.004 0.000 1.181 91 A CA 2.283 54.275 52.037 -0.075 0.000 0.623 91 A CB -1.503 17.359 19.000 -0.230 0.000 0.818 91 A HN 0.499 nan 8.150 nan 0.000 0.443 92 T N -0.049 114.484 114.554 -0.036 0.000 2.746 92 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 92 T C 1.921 176.653 174.700 0.053 0.000 1.039 92 T CA 1.726 63.825 62.100 -0.000 0.000 1.142 92 T CB -0.197 68.661 68.868 -0.018 0.000 0.866 92 T HN 0.556 nan 8.240 nan 0.000 0.444 93 K N 0.382 120.837 120.400 0.091 0.000 2.063 93 K HA -0.032 4.287 4.320 -0.000 0.000 0.208 93 K C 2.068 178.794 176.600 0.211 0.000 1.048 93 K CA 0.873 57.249 56.287 0.149 0.000 0.928 93 K CB -0.224 32.365 32.500 0.149 0.000 0.713 93 K HN 0.115 nan 8.250 nan 0.000 0.442 94 L N 0.670 121.997 121.223 0.172 0.000 2.027 94 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 94 L C 2.361 179.320 176.870 0.148 0.000 1.074 94 L CA 1.693 56.634 54.840 0.168 0.000 0.745 94 L CB -1.227 40.926 42.059 0.157 0.000 0.898 94 L HN 0.133 nan 8.230 nan 0.000 0.433 95 A N -0.983 121.895 122.820 0.096 0.000 1.933 95 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 95 A C 2.168 179.768 177.584 0.026 0.000 1.175 95 A CA 1.489 53.559 52.037 0.054 0.000 0.628 95 A CB -0.516 18.499 19.000 0.024 0.000 0.814 95 A HN 0.502 nan 8.150 nan 0.000 0.444 96 E N -1.257 118.948 120.200 0.008 0.000 2.267 96 E HA -0.204 4.145 4.350 -0.000 0.000 0.197 96 E C 0.753 177.179 176.600 -0.289 0.000 0.998 96 E CA 1.206 57.530 56.400 -0.126 0.000 0.830 96 E CB -0.148 29.456 29.700 -0.160 0.000 0.751 96 E HN 0.870 nan 8.360 nan 0.000 0.491 97 H N -1.647 117.433 119.070 0.018 0.000 2.542 97 H HA 0.252 4.807 4.556 -0.000 0.000 0.283 97 H C 0.723 176.062 175.328 0.018 0.000 1.059 97 H CA 0.378 56.436 56.048 0.017 0.000 1.162 97 H CB 1.234 31.008 29.762 0.020 0.000 1.539 97 H HN 0.194 nan 8.280 nan 0.000 0.543 98 G N 1.211 110.060 108.800 0.082 0.000 2.198 98 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 98 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 98 G C -0.132 174.812 174.900 0.073 0.000 1.042 98 G CA 0.119 45.254 45.100 0.058 0.000 0.791 98 G HN 0.373 nan 8.290 nan 0.000 0.502 99 I N 1.050 121.676 120.570 0.094 0.000 2.355 99 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 99 I C 0.580 176.753 176.117 0.093 0.000 0.999 99 I CA -0.552 60.804 61.300 0.094 0.000 1.163 99 I CB 1.866 39.929 38.000 0.104 0.000 1.316 99 I HN 0.065 nan 8.210 nan 0.000 0.454 100 S N 4.529 120.283 115.700 0.090 0.000 2.545 100 S HA 0.668 5.138 4.470 -0.000 0.000 0.275 100 S C -0.030 174.643 174.600 0.122 0.000 1.299 100 S CA -0.547 57.707 58.200 0.090 0.000 1.048 100 S CB 1.057 64.301 63.200 0.073 0.000 0.938 100 S HN 0.681 nan 8.310 nan 0.000 0.496 101 A N 3.863 126.749 122.820 0.111 0.000 2.331 101 A HA 0.652 4.972 4.320 -0.000 0.000 0.320 101 A C -0.797 176.839 177.584 0.086 0.000 1.138 101 A CA -0.984 51.133 52.037 0.133 0.000 0.790 101 A CB 0.479 19.586 19.000 0.178 0.000 1.206 101 A HN 0.778 nan 8.150 nan 0.000 0.470 102 N N 1.201 119.942 118.700 0.067 0.000 2.527 102 N HA 0.436 5.176 4.740 -0.000 0.000 0.236 102 N C -0.873 174.757 175.510 0.199 0.000 0.999 102 N CA -0.266 52.786 53.050 0.004 0.000 0.935 102 N CB 1.661 39.943 38.487 -0.341 0.000 1.132 102 N HN 0.312 nan 8.380 nan 0.000 0.511 103 V N 3.183 123.208 119.914 0.185 0.000 2.498 103 V HA 0.370 4.490 4.120 -0.000 0.000 0.279 103 V C 0.330 176.568 176.094 0.240 0.000 1.048 103 V CA -0.494 61.943 62.300 0.229 0.000 0.967 103 V CB 0.607 32.599 31.823 0.282 0.000 0.988 103 V HN 0.542 nan 8.190 nan 0.000 0.473 104 I N 4.194 124.932 120.570 0.280 0.000 2.410 104 I HA 0.531 4.700 4.170 -0.000 0.000 0.286 104 I C 0.459 176.726 176.117 0.250 0.000 1.009 104 I CA -0.620 60.840 61.300 0.268 0.000 1.111 104 I CB 1.670 39.854 38.000 0.306 0.000 1.262 104 I HN 0.644 nan 8.210 nan 0.000 0.443 105 A N 5.215 128.153 122.820 0.197 0.000 2.444 105 A HA 0.613 4.933 4.320 -0.000 0.000 0.273 105 A C 0.589 178.288 177.584 0.191 0.000 1.136 105 A CA -0.044 52.086 52.037 0.155 0.000 0.799 105 A CB 0.016 19.085 19.000 0.115 0.000 1.081 105 A HN 0.856 nan 8.150 nan 0.000 0.509 106 G N 0.235 109.175 108.800 0.234 0.000 2.522 106 G HA2 0.371 4.331 3.960 -0.000 0.000 0.304 106 G HA3 0.371 4.331 3.960 -0.000 0.000 0.304 106 G C 0.520 175.504 174.900 0.139 0.000 1.210 106 G CA -0.289 44.977 45.100 0.277 0.000 0.960 106 G HN 0.754 nan 8.290 nan 0.000 0.497 107 Y N -0.538 119.755 120.300 -0.012 0.000 2.128 107 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 107 Y C 2.301 177.994 175.900 -0.344 0.000 1.154 107 Y CA 2.058 60.029 58.100 -0.216 0.000 1.149 107 Y CB -0.052 38.193 38.460 -0.358 0.000 0.976 107 Y HN 0.489 nan 8.280 nan 0.000 0.505 108 Y N -2.151 118.222 120.300 0.122 0.000 2.301 108 Y HA 0.136 4.685 4.550 -0.000 0.000 0.295 108 Y C 0.482 176.082 175.900 -0.500 0.000 1.126 108 Y CA 1.017 59.010 58.100 -0.178 0.000 1.154 108 Y CB -0.131 38.253 38.460 -0.127 0.000 1.075 108 Y HN 0.019 nan 8.280 nan 0.000 0.534 109 H N -1.444 117.675 119.070 0.082 0.000 2.946 109 H HA 0.273 4.829 4.556 -0.000 0.000 0.365 109 H C -1.137 173.938 175.328 -0.422 0.000 1.197 109 H CA -1.187 54.752 56.048 -0.182 0.000 1.131 109 H CB 1.105 30.708 29.762 -0.264 0.000 1.849 109 H HN -0.137 nan 8.280 nan 0.000 0.555 110 D N 1.406 121.646 120.400 -0.267 0.000 2.302 110 D HA 0.119 4.759 4.640 -0.000 0.000 0.248 110 D C -0.300 175.630 176.300 -0.616 0.000 1.094 110 D CA 0.171 53.960 54.000 -0.351 0.000 0.897 110 D CB 0.831 41.438 40.800 -0.321 0.000 1.200 110 D HN 0.454 nan 8.370 nan 0.000 0.429 111 H N 1.692 120.688 119.070 -0.125 0.000 2.529 111 H HA 0.458 5.014 4.556 -0.000 0.000 0.348 111 H C -0.169 175.020 175.328 -0.232 0.000 1.079 111 H CA -0.508 55.412 56.048 -0.214 0.000 1.198 111 H CB 1.618 31.273 29.762 -0.178 0.000 1.521 111 H HN 0.199 nan 8.280 nan 0.000 0.514 112 I N 3.355 123.777 120.570 -0.247 0.000 2.406 112 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 112 I C -0.651 175.319 176.117 -0.245 0.000 0.999 112 I CA -0.594 60.616 61.300 -0.150 0.000 1.124 112 I CB 1.251 39.158 38.000 -0.155 0.000 1.289 112 I HN 0.303 nan 8.210 nan 0.000 0.441 113 F N 6.485 126.465 119.950 0.049 0.000 2.371 113 F HA 0.465 4.992 4.527 -0.000 0.000 0.363 113 F C 0.380 176.292 175.800 0.187 0.000 1.122 113 F CA -0.778 57.279 58.000 0.097 0.000 1.129 113 F CB 1.308 40.311 39.000 0.004 0.000 1.173 113 F HN 0.172 nan 8.300 nan 0.000 0.489 114 V N 0.664 120.828 119.914 0.416 0.000 2.881 114 V HA 0.520 4.639 4.120 -0.000 0.000 0.316 114 V C -0.175 176.201 176.094 0.470 0.000 1.070 114 V CA -1.259 61.278 62.300 0.395 0.000 0.976 114 V CB 1.495 33.433 31.823 0.193 0.000 1.038 114 V HN 0.694 nan 8.190 nan 0.000 0.446 115 Q N 1.358 121.304 119.800 0.243 0.000 2.304 115 Q HA 0.014 4.354 4.340 -0.000 0.000 0.301 115 Q C 1.119 177.131 176.000 0.020 0.000 1.063 115 Q CA 0.538 56.313 55.803 -0.046 0.000 0.947 115 Q CB 0.634 29.330 28.738 -0.070 0.000 1.201 115 Q HN 0.820 nan 8.270 nan 0.000 0.389 116 K N 2.904 123.287 120.400 -0.029 0.000 2.063 116 K HA -0.239 4.080 4.320 -0.000 0.000 0.208 116 K C 1.122 177.732 176.600 0.017 0.000 1.048 116 K CA 1.502 57.806 56.287 0.028 0.000 0.928 116 K CB 0.192 32.699 32.500 0.010 0.000 0.713 116 K HN 0.605 nan 8.250 nan 0.000 0.442 117 E N 0.119 120.314 120.200 -0.009 0.000 2.268 117 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 117 E C 1.055 177.660 176.600 0.009 0.000 0.995 117 E CA 0.948 57.346 56.400 -0.003 0.000 0.836 117 E CB 0.189 29.880 29.700 -0.014 0.000 0.763 117 E HN 0.255 nan 8.360 nan 0.000 0.491 118 K N -0.316 120.096 120.400 0.020 0.000 2.397 118 K HA 0.199 4.519 4.320 -0.000 0.000 0.202 118 K C 1.463 178.082 176.600 0.032 0.000 1.022 118 K CA 0.061 56.365 56.287 0.028 0.000 1.141 118 K CB 0.712 33.236 32.500 0.041 0.000 0.857 118 K HN -0.020 nan 8.250 nan 0.000 0.514 119 A N 1.134 123.975 122.820 0.035 0.000 1.902 119 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 119 A C 1.987 179.578 177.584 0.011 0.000 1.181 119 A CA 1.249 53.307 52.037 0.034 0.000 0.623 119 A CB -0.120 18.907 19.000 0.044 0.000 0.818 119 A HN 0.177 nan 8.150 nan 0.000 0.443 120 Q N -0.491 119.311 119.800 0.004 0.000 2.119 120 Q HA -0.177 4.163 4.340 -0.000 0.000 0.201 120 Q C 2.106 178.090 176.000 -0.026 0.000 0.972 120 Q CA 1.727 57.525 55.803 -0.009 0.000 0.847 120 Q CB -0.409 28.325 28.738 -0.006 0.000 0.903 120 Q HN 0.816 nan 8.270 nan 0.000 0.433 121 Q N 0.383 120.168 119.800 -0.025 0.000 2.167 121 Q HA -0.029 4.310 4.340 -0.000 0.000 0.202 121 Q C 1.987 177.936 176.000 -0.085 0.000 0.970 121 Q CA 1.520 57.289 55.803 -0.056 0.000 0.855 121 Q CB -0.312 28.411 28.738 -0.026 0.000 0.911 121 Q HN 0.397 nan 8.270 nan 0.000 0.438 122 A N 0.491 123.290 122.820 -0.035 0.000 1.898 122 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 122 A C 2.024 179.582 177.584 -0.042 0.000 1.181 122 A CA 1.001 53.024 52.037 -0.024 0.000 0.620 122 A CB -0.714 18.296 19.000 0.015 0.000 0.819 122 A HN 0.328 nan 8.150 nan 0.000 0.442 123 L N -0.850 120.349 121.223 -0.039 0.000 2.013 123 L HA -0.329 4.010 4.340 -0.000 0.000 0.212 123 L C 2.972 179.812 176.870 -0.050 0.000 1.073 123 L CA 2.052 56.868 54.840 -0.040 0.000 0.753 123 L CB -0.694 41.347 42.059 -0.029 0.000 0.890 123 L HN 0.514 nan 8.230 nan 0.000 0.432 124 Q N -0.621 119.133 119.800 -0.077 0.000 2.030 124 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 124 Q C 2.413 178.321 176.000 -0.154 0.000 0.986 124 Q CA 1.847 57.587 55.803 -0.105 0.000 0.843 124 Q CB -0.330 28.329 28.738 -0.131 0.000 0.904 124 Q HN 0.571 nan 8.270 nan 0.000 0.420 125 A N 0.780 123.443 122.820 -0.261 0.000 1.883 125 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 125 A C 2.054 179.617 177.584 -0.035 0.000 1.186 125 A CA 1.436 53.319 52.037 -0.257 0.000 0.624 125 A CB -0.826 18.025 19.000 -0.249 0.000 0.822 125 A HN 0.333 nan 8.150 nan 0.000 0.444 126 L N -0.969 120.246 121.223 -0.015 0.000 2.217 126 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 126 L C 2.416 179.309 176.870 0.037 0.000 1.107 126 L CA 0.763 55.619 54.840 0.027 0.000 0.783 126 L CB -0.345 41.713 42.059 -0.002 0.000 0.919 126 L HN 0.504 nan 8.230 nan 0.000 0.442 127 G N -0.824 107.993 108.800 0.029 0.000 3.042 127 G HA2 0.013 3.973 3.960 -0.000 0.000 0.212 127 G HA3 0.013 3.973 3.960 -0.000 0.000 0.212 127 G C 0.298 175.286 174.900 0.148 0.000 1.166 127 G CA -0.333 44.813 45.100 0.076 0.000 0.767 127 G HN 0.279 nan 8.290 nan 0.000 0.546 128 E N 0.369 120.623 120.200 0.090 0.000 2.344 128 E HA 0.410 4.760 4.350 -0.000 0.000 0.270 128 E C -0.647 176.040 176.600 0.145 0.000 1.021 128 E CA -0.218 56.211 56.400 0.047 0.000 0.887 128 E CB 0.612 30.325 29.700 0.022 0.000 0.997 128 E HN 0.393 nan 8.360 nan 0.000 0.429 129 F N -0.069 119.894 119.950 0.022 0.000 2.599 129 F HA 0.695 5.222 4.527 -0.000 0.000 0.311 129 F C 0.430 176.244 175.800 0.023 0.000 1.076 129 F CA -0.983 57.031 58.000 0.024 0.000 0.937 129 F CB 0.926 39.939 39.000 0.021 0.000 1.282 129 F HN 0.358 nan 8.300 nan 0.000 0.460 130 A N 0.713 123.645 122.820 0.187 0.000 1.855 130 A HA 0.098 4.417 4.320 -0.000 0.000 0.213 130 A C 1.063 178.751 177.584 0.174 0.000 1.195 130 A CA 1.198 53.295 52.037 0.099 0.000 0.610 130 A CB -0.518 18.535 19.000 0.089 0.000 0.837 130 A HN 0.800 nan 8.150 nan 0.000 0.444 131 Q N 0.000 119.987 119.800 0.312 0.000 2.315 131 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 131 Q CA 0.000 55.957 55.803 0.257 0.000 1.022 131 Q CB 0.000 28.823 28.738 0.141 0.000 1.108 131 Q HN 0.000 nan 8.270 nan 0.000 0.481