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 3i1z_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 0.000 176.602 176.600 0.004 0.000 1.382 9 E CA 0.000 56.400 56.400 0.000 0.000 0.976 9 E CB 0.000 29.700 29.700 0.000 0.000 0.812 10 L N -1.187 120.037 121.223 0.002 0.000 2.079 10 L HA 0.033 4.373 4.340 -0.000 0.000 0.210 10 L C 1.219 178.093 176.870 0.007 0.000 1.081 10 L CA 1.373 56.214 54.840 0.003 0.000 0.752 10 L CB -0.688 41.371 42.059 -0.000 0.000 0.896 10 L HN 0.278 nan 8.230 nan 0.000 0.433 11 Q N 2.080 121.885 119.800 0.009 0.000 2.448 11 Q HA -0.225 4.115 4.340 -0.000 0.000 0.356 11 Q C -0.339 175.669 176.000 0.014 0.000 1.430 11 Q CA 1.479 57.291 55.803 0.016 0.000 1.011 11 Q CB -1.381 27.373 28.738 0.027 0.000 1.203 11 Q HN 0.852 nan 8.270 nan 0.000 0.351 12 E N 1.440 121.645 120.200 0.008 0.000 2.256 12 E HA 0.795 5.145 4.350 -0.000 0.000 0.267 12 E C -0.925 175.676 176.600 0.002 0.000 0.892 12 E CA -1.060 55.343 56.400 0.005 0.000 0.775 12 E CB 1.762 31.463 29.700 0.001 0.000 1.207 12 E HN 0.420 nan 8.360 nan 0.000 0.420 13 K N 2.218 122.618 120.400 -0.000 0.000 2.579 13 K HA 0.263 4.583 4.320 -0.000 0.000 0.257 13 K C -0.712 175.882 176.600 -0.010 0.000 0.950 13 K CA -1.071 55.212 56.287 -0.006 0.000 0.862 13 K CB 1.194 33.692 32.500 -0.004 0.000 1.317 13 K HN 0.525 nan 8.250 nan 0.000 0.436 14 L N 1.634 122.846 121.223 -0.019 0.000 2.454 14 L HA 0.439 4.779 4.340 -0.000 0.000 0.256 14 L C 0.150 177.001 176.870 -0.031 0.000 1.136 14 L CA -0.153 54.671 54.840 -0.028 0.000 0.804 14 L CB -0.014 42.019 42.059 -0.042 0.000 1.181 14 L HN 0.856 nan 8.230 nan 0.000 0.469 15 I N 1.120 121.666 120.570 -0.040 0.000 4.056 15 I HA 0.550 4.720 4.170 -0.000 0.000 0.232 15 I C 0.818 176.910 176.117 -0.042 0.000 1.031 15 I CA 1.250 62.527 61.300 -0.038 0.000 1.571 15 I CB -0.451 37.527 38.000 -0.037 0.000 1.470 15 I HN 0.841 nan 8.210 nan 0.000 0.463 16 A N -0.122 122.664 122.820 -0.057 0.000 2.520 16 A HA 0.757 5.077 4.320 -0.000 0.000 0.298 16 A C -1.559 175.982 177.584 -0.071 0.000 1.051 16 A CA -0.467 51.543 52.037 -0.044 0.000 0.690 16 A CB 1.700 20.694 19.000 -0.011 0.000 1.281 16 A HN 0.009 nan 8.150 nan 0.000 0.402 17 V N 2.145 122.033 119.914 -0.043 0.000 2.680 17 V HA 0.868 4.988 4.120 -0.000 0.000 0.309 17 V C -1.278 174.844 176.094 0.047 0.000 1.052 17 V CA -0.588 61.696 62.300 -0.028 0.000 0.908 17 V CB 2.031 33.820 31.823 -0.057 0.000 1.001 17 V HN 1.028 nan 8.190 nan 0.000 0.431 18 N N 3.622 122.396 118.700 0.124 0.000 2.446 18 N HA 0.337 5.077 4.740 -0.000 0.000 0.272 18 N C -1.536 174.131 175.510 0.261 0.000 1.127 18 N CA -0.652 52.504 53.050 0.177 0.000 0.896 18 N CB 2.416 40.982 38.487 0.130 0.000 1.658 18 N HN 0.803 nan 8.380 nan 0.000 0.483 19 R N 2.186 122.857 120.500 0.284 0.000 2.349 19 R HA 0.565 4.905 4.340 -0.000 0.000 0.299 19 R C -0.701 175.661 176.300 0.104 0.000 1.027 19 R CA -0.331 55.866 56.100 0.162 0.000 0.958 19 R CB 0.416 30.770 30.300 0.091 0.000 1.047 19 R HN 0.389 nan 8.270 nan 0.000 0.468 20 V N 0.251 120.204 119.914 0.066 0.000 2.864 20 V HA 0.596 4.716 4.120 -0.000 0.000 0.314 20 V C -0.306 175.830 176.094 0.070 0.000 1.073 20 V CA -0.899 61.450 62.300 0.080 0.000 0.956 20 V CB 1.756 33.616 31.823 0.061 0.000 1.023 20 V HN 0.780 nan 8.190 nan 0.000 0.435 21 S N 1.314 117.050 115.700 0.059 0.000 2.651 21 S HA 0.589 5.059 4.470 -0.000 0.000 0.291 21 S C 0.330 174.846 174.600 -0.139 0.000 1.141 21 S CA -0.135 58.017 58.200 -0.079 0.000 1.027 21 S CB 1.878 65.070 63.200 -0.013 0.000 1.043 21 S HN 1.056 nan 8.310 nan 0.000 0.530 22 K N 0.539 120.790 120.400 -0.248 0.000 2.418 22 K HA 0.218 4.538 4.320 -0.000 0.000 0.208 22 K C -0.928 175.577 176.600 -0.157 0.000 1.261 22 K CA 0.558 56.742 56.287 -0.171 0.000 0.874 22 K CB 0.291 32.691 32.500 -0.167 0.000 1.451 22 K HN 0.743 nan 8.250 nan 0.000 0.466 23 T N 1.411 115.839 114.554 -0.211 0.000 2.779 23 T HA -0.081 4.269 4.350 -0.000 0.000 0.479 23 T C 0.067 174.705 174.700 -0.102 0.000 0.792 23 T CA 0.465 62.474 62.100 -0.151 0.000 2.536 23 T CB -1.539 67.266 68.868 -0.104 0.000 1.697 23 T HN 0.251 nan 8.240 nan 0.000 0.590 24 V N 0.780 120.634 119.914 -0.100 0.000 4.825 24 V HA 0.502 4.622 4.120 -0.000 0.000 0.171 24 V C 1.773 177.837 176.094 -0.051 0.000 1.220 24 V CA 0.302 62.561 62.300 -0.068 0.000 1.426 24 V CB 0.267 32.050 31.823 -0.066 0.000 1.936 24 V HN 0.443 nan 8.190 nan 0.000 0.388 25 K N 0.426 120.800 120.400 -0.044 0.000 2.350 25 K HA 0.291 4.611 4.320 -0.000 0.000 0.196 25 K C 1.378 177.962 176.600 -0.027 0.000 1.084 25 K CA 0.846 57.115 56.287 -0.030 0.000 0.967 25 K CB 0.730 33.216 32.500 -0.024 0.000 0.950 25 K HN 0.708 nan 8.250 nan 0.000 0.512 26 G N 0.840 109.622 108.800 -0.031 0.000 4.294 26 G HA2 0.435 4.394 3.960 -0.000 0.000 0.301 26 G HA3 0.435 4.394 3.960 -0.000 0.000 0.301 26 G C 0.460 175.346 174.900 -0.023 0.000 1.321 26 G CA 0.305 45.392 45.100 -0.021 0.000 1.190 26 G HN 0.373 nan 8.290 nan 0.000 0.600 27 G N 0.968 109.750 108.800 -0.029 0.000 2.754 27 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.241 27 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.241 27 G C -0.079 174.762 174.900 -0.097 0.000 1.281 27 G CA -0.116 44.966 45.100 -0.030 0.000 0.971 27 G HN 1.291 nan 8.290 nan 0.000 0.569 28 R N -1.043 119.354 120.500 -0.172 0.000 2.561 28 R HA 0.678 5.018 4.340 -0.000 0.000 0.266 28 R C -1.382 174.513 176.300 -0.675 0.000 1.091 28 R CA -0.917 54.932 56.100 -0.418 0.000 0.927 28 R CB 1.732 31.717 30.300 -0.525 0.000 1.240 28 R HN 1.080 nan 8.270 nan 0.000 0.449 29 I N 2.577 122.805 120.570 -0.569 0.000 2.336 29 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 29 I C -1.386 174.406 176.117 -0.543 0.000 0.991 29 I CA -0.678 60.362 61.300 -0.432 0.000 1.227 29 I CB 0.655 38.541 38.000 -0.190 0.000 1.366 29 I HN 0.542 nan 8.210 nan 0.000 0.466 30 F N 5.410 125.286 119.950 -0.123 0.000 2.443 30 F HA 0.692 5.219 4.527 -0.000 0.000 0.335 30 F C 0.614 176.218 175.800 -0.327 0.000 1.104 30 F CA -0.408 57.484 58.000 -0.181 0.000 1.013 30 F CB 1.523 40.423 39.000 -0.167 0.000 1.136 30 F HN 0.343 nan 8.300 nan 0.000 0.470 31 S N 1.092 116.682 115.700 -0.184 0.000 2.704 31 S HA 0.742 5.212 4.470 -0.000 0.000 0.296 31 S C -1.524 172.855 174.600 -0.368 0.000 1.138 31 S CA -0.625 57.364 58.200 -0.350 0.000 0.875 31 S CB 1.229 64.353 63.200 -0.126 0.000 1.151 31 S HN 0.288 nan 8.310 nan 0.000 0.500 32 F N 1.683 121.679 119.950 0.077 0.000 2.458 32 F HA 0.575 5.102 4.527 -0.000 0.000 0.336 32 F C 0.956 176.795 175.800 0.065 0.000 1.114 32 F CA -0.631 57.405 58.000 0.061 0.000 0.987 32 F CB 1.646 40.668 39.000 0.037 0.000 1.130 32 F HN 0.541 nan 8.300 nan 0.000 0.458 33 T N -0.078 114.630 114.554 0.258 0.000 2.907 33 T HA 0.998 5.348 4.350 -0.000 0.000 0.290 33 T C -0.695 173.981 174.700 -0.039 0.000 1.066 33 T CA -0.658 61.556 62.100 0.190 0.000 1.012 33 T CB 2.156 71.252 68.868 0.380 0.000 1.184 33 T HN 1.009 nan 8.240 nan 0.000 0.522 34 A N 0.287 122.833 122.820 -0.456 0.000 2.536 34 A HA 0.809 5.129 4.320 -0.000 0.000 0.293 34 A C -2.124 174.789 177.584 -1.117 0.000 1.119 34 A CA -0.821 50.861 52.037 -0.592 0.000 0.654 34 A CB 1.287 20.129 19.000 -0.263 0.000 1.291 34 A HN 1.763 nan 8.150 nan 0.000 0.439 35 L N 0.430 121.344 121.223 -0.514 0.000 2.639 35 L HA 0.680 5.020 4.340 -0.000 0.000 0.264 35 L C -0.134 176.686 176.870 -0.083 0.000 0.948 35 L CA 0.620 55.303 54.840 -0.262 0.000 0.912 35 L CB 1.527 43.529 42.059 -0.094 0.000 1.294 35 L HN 1.366 nan 8.230 nan 0.000 0.412 36 T N 1.618 116.161 114.554 -0.019 0.000 2.936 36 T HA 0.875 5.225 4.350 -0.000 0.000 0.282 36 T C -0.699 174.041 174.700 0.067 0.000 1.003 36 T CA -0.670 61.434 62.100 0.006 0.000 1.005 36 T CB 1.767 70.630 68.868 -0.008 0.000 1.097 36 T HN 0.538 nan 8.240 nan 0.000 0.532 37 V N 2.161 122.103 119.914 0.047 0.000 2.532 37 V HA 0.529 4.649 4.120 -0.000 0.000 0.294 37 V C 0.001 176.118 176.094 0.038 0.000 1.036 37 V CA -0.731 61.610 62.300 0.069 0.000 0.876 37 V CB 1.225 33.080 31.823 0.053 0.000 1.012 37 V HN 1.067 nan 8.190 nan 0.000 0.432 38 V N 2.058 121.995 119.914 0.038 0.000 2.975 38 V HA 1.149 5.269 4.120 -0.000 0.000 0.318 38 V C 0.181 176.288 176.094 0.021 0.000 1.077 38 V CA -0.171 62.141 62.300 0.020 0.000 1.000 38 V CB 1.807 33.635 31.823 0.009 0.000 1.066 38 V HN 1.294 nan 8.190 nan 0.000 0.452 39 G N 1.492 110.301 108.800 0.014 0.000 2.429 39 G HA2 0.339 4.299 3.960 -0.000 0.000 0.300 39 G HA3 0.339 4.299 3.960 -0.000 0.000 0.300 39 G C -0.363 174.545 174.900 0.013 0.000 1.598 39 G CA 0.136 45.245 45.100 0.014 0.000 0.863 39 G HN 1.026 nan 8.290 nan 0.000 0.614 40 D N -0.115 120.291 120.400 0.011 0.000 2.350 40 D HA 0.167 4.807 4.640 -0.000 0.000 0.216 40 D C 1.722 178.032 176.300 0.016 0.000 0.968 40 D CA 1.213 55.219 54.000 0.011 0.000 0.894 40 D CB -0.058 40.746 40.800 0.007 0.000 0.909 40 D HN 2.019 nan 8.370 nan 0.000 0.520 41 G N 0.878 109.691 108.800 0.023 0.000 2.157 41 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.239 41 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.239 41 G C 0.280 175.201 174.900 0.034 0.000 0.982 41 G CA 0.180 45.304 45.100 0.039 0.000 0.650 41 G HN 0.570 nan 8.290 nan 0.000 0.527 42 N N -0.560 118.152 118.700 0.020 0.000 2.571 42 N HA 0.442 5.182 4.740 -0.000 0.000 0.298 42 N C 1.391 176.905 175.510 0.007 0.000 1.671 42 N CA 0.532 53.590 53.050 0.014 0.000 0.900 42 N CB -0.122 38.371 38.487 0.010 0.000 1.365 42 N HN 1.096 nan 8.380 nan 0.000 0.493 43 G N 1.113 109.916 108.800 0.004 0.000 2.604 43 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.205 43 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.205 43 G C 0.060 174.960 174.900 0.001 0.000 1.186 43 G CA -0.672 44.426 45.100 -0.003 0.000 0.753 43 G HN 0.351 nan 8.290 nan 0.000 0.526 44 R N 1.243 121.746 120.500 0.005 0.000 2.543 44 R HA 0.380 4.720 4.340 -0.000 0.000 0.348 44 R C -0.204 176.104 176.300 0.013 0.000 0.981 44 R CA 0.365 56.470 56.100 0.009 0.000 1.019 44 R CB 0.378 30.682 30.300 0.007 0.000 0.944 44 R HN 0.269 nan 8.270 nan 0.000 0.425 45 V N 1.548 121.475 119.914 0.022 0.000 2.513 45 V HA 0.714 4.834 4.120 -0.000 0.000 0.299 45 V C 0.649 176.779 176.094 0.061 0.000 1.035 45 V CA -0.931 61.392 62.300 0.037 0.000 0.889 45 V CB 2.063 33.908 31.823 0.037 0.000 0.988 45 V HN 0.839 nan 8.190 nan 0.000 0.440 46 G N 3.601 112.441 108.800 0.068 0.000 2.704 46 G HA2 0.615 4.575 3.960 -0.000 0.000 0.280 46 G HA3 0.615 4.575 3.960 -0.000 0.000 0.280 46 G C -1.110 173.834 174.900 0.073 0.000 1.499 46 G CA -0.491 44.637 45.100 0.046 0.000 1.146 46 G HN 0.702 nan 8.290 nan 0.000 0.558 47 F N 1.713 121.661 119.950 -0.004 0.000 2.399 47 F HA 0.907 5.434 4.527 -0.000 0.000 0.328 47 F C 0.253 176.064 175.800 0.017 0.000 1.084 47 F CA -1.633 56.367 58.000 0.000 0.000 1.053 47 F CB 2.317 41.316 39.000 -0.001 0.000 1.209 47 F HN 0.591 nan 8.300 nan 0.000 0.502 48 G N 2.102 110.916 108.800 0.024 0.000 2.711 48 G HA2 0.336 4.296 3.960 -0.000 0.000 0.288 48 G HA3 0.336 4.296 3.960 -0.000 0.000 0.288 48 G C -1.673 173.299 174.900 0.120 0.000 1.451 48 G CA -0.540 44.532 45.100 -0.046 0.000 1.186 48 G HN 0.869 nan 8.290 nan 0.000 0.560 49 Y N 2.841 123.184 120.300 0.071 0.000 2.460 49 Y HA 0.474 5.024 4.550 -0.000 0.000 0.249 49 Y C 1.691 177.623 175.900 0.052 0.000 1.024 49 Y CA 1.623 59.779 58.100 0.093 0.000 1.044 49 Y CB -0.083 38.447 38.460 0.117 0.000 1.034 49 Y HN 1.324 nan 8.280 nan 0.000 0.470 50 G N 2.013 111.052 108.800 0.399 0.000 3.000 50 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.686 50 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.686 50 G C -0.987 174.050 174.900 0.228 0.000 1.114 50 G CA 0.079 45.319 45.100 0.232 0.000 0.902 50 G HN 0.645 nan 8.290 nan 0.000 0.564 51 K N 1.520 122.048 120.400 0.213 0.000 2.306 51 K HA 0.973 5.293 4.320 -0.000 0.000 0.236 51 K C 0.160 176.837 176.600 0.128 0.000 1.013 51 K CA -0.505 55.896 56.287 0.190 0.000 0.857 51 K CB 2.378 35.012 32.500 0.223 0.000 1.214 51 K HN 2.015 nan 8.250 nan 0.000 0.449 52 A N 0.390 123.292 122.820 0.137 0.000 2.506 52 A HA 0.350 4.670 4.320 -0.000 0.000 0.305 52 A C 0.110 177.780 177.584 0.144 0.000 1.166 52 A CA -0.747 51.362 52.037 0.121 0.000 0.638 52 A CB 1.049 20.115 19.000 0.111 0.000 1.336 52 A HN 0.847 nan 8.150 nan 0.000 0.493 53 R N -0.183 120.400 120.500 0.138 0.000 2.100 53 R HA 0.105 4.445 4.340 -0.000 0.000 0.220 53 R C -0.230 176.284 176.300 0.358 0.000 1.091 53 R CA 1.363 57.537 56.100 0.124 0.000 0.986 53 R CB 0.032 30.384 30.300 0.088 0.000 0.888 53 R HN 0.750 nan 8.270 nan 0.000 0.444 54 E N -0.382 120.085 120.200 0.446 0.000 2.244 54 E HA 0.134 4.484 4.350 -0.000 0.000 0.266 54 E C 0.998 177.681 176.600 0.139 0.000 0.914 54 E CA -0.570 56.132 56.400 0.503 0.000 0.794 54 E CB 2.454 32.268 29.700 0.190 0.000 1.210 54 E HN -0.159 nan 8.360 nan 0.000 0.414 55 V N 2.165 121.765 119.914 -0.523 0.000 2.380 55 V HA -0.204 3.916 4.120 -0.000 0.000 0.251 55 V C -1.073 174.911 176.094 -0.185 0.000 1.063 55 V CA 1.895 63.893 62.300 -0.503 0.000 1.055 55 V CB -1.598 29.852 31.823 -0.623 0.000 0.657 55 V HN 0.676 nan 8.190 nan 0.000 0.455 56 P HA -0.201 nan 4.420 nan 0.000 0.205 56 P C 1.566 178.850 177.300 -0.026 0.000 1.193 56 P CA 2.319 65.381 63.100 -0.063 0.000 0.929 56 P CB -0.286 31.389 31.700 -0.041 0.000 0.772 57 A N -0.600 122.224 122.820 0.007 0.000 2.272 57 A HA 0.020 4.340 4.320 -0.000 0.000 0.213 57 A C 2.043 179.649 177.584 0.036 0.000 1.183 57 A CA 1.588 53.640 52.037 0.025 0.000 0.719 57 A CB -1.344 17.681 19.000 0.042 0.000 0.771 57 A HN 0.328 nan 8.150 nan 0.000 0.484 58 A N 0.640 123.478 122.820 0.030 0.000 1.991 58 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 58 A C 1.911 179.485 177.584 -0.017 0.000 1.487 58 A CA 0.923 52.981 52.037 0.035 0.000 0.603 58 A CB -0.917 18.113 19.000 0.051 0.000 1.112 58 A HN 1.084 nan 8.150 nan 0.000 0.492 59 I N -0.046 120.493 120.570 -0.051 0.000 2.623 59 I HA -0.273 3.897 4.170 -0.000 0.000 0.261 59 I C 2.161 178.251 176.117 -0.045 0.000 1.204 59 I CA 2.419 63.678 61.300 -0.069 0.000 1.444 59 I CB -0.462 37.493 38.000 -0.076 0.000 1.094 59 I HN 0.646 nan 8.210 nan 0.000 0.451 60 Q N 1.572 121.354 119.800 -0.030 0.000 1.948 60 Q HA -0.267 4.073 4.340 -0.000 0.000 0.205 60 Q C 1.861 177.855 176.000 -0.011 0.000 0.992 60 Q CA 2.212 58.004 55.803 -0.019 0.000 0.849 60 Q CB -0.189 28.543 28.738 -0.011 0.000 0.918 60 Q HN 0.594 nan 8.270 nan 0.000 0.421 61 K N -0.086 120.314 120.400 -0.000 0.000 2.589 61 K HA 0.028 4.348 4.320 -0.000 0.000 0.192 61 K C 1.180 177.783 176.600 0.004 0.000 1.029 61 K CA 0.397 56.688 56.287 0.007 0.000 1.031 61 K CB 0.167 32.680 32.500 0.023 0.000 0.821 61 K HN 0.262 nan 8.250 nan 0.000 0.502 62 A N 0.143 122.954 122.820 -0.015 0.000 2.275 62 A HA 0.094 4.414 4.320 -0.000 0.000 0.212 62 A C 1.718 179.290 177.584 -0.021 0.000 1.201 62 A CA 0.391 52.410 52.037 -0.031 0.000 0.843 62 A CB 0.077 19.025 19.000 -0.086 0.000 0.873 62 A HN 0.095 nan 8.150 nan 0.000 0.492 63 M N -1.159 118.430 119.600 -0.018 0.000 2.556 63 M HA 0.079 4.559 4.480 -0.000 0.000 0.264 63 M C 1.887 178.177 176.300 -0.017 0.000 1.163 63 M CA 0.927 56.217 55.300 -0.016 0.000 1.186 63 M CB -0.819 31.771 32.600 -0.016 0.000 1.321 63 M HN 0.571 nan 8.290 nan 0.000 0.485 64 E N 0.983 121.174 120.200 -0.016 0.000 2.204 64 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 64 E C 1.244 177.826 176.600 -0.029 0.000 0.990 64 E CA 1.031 57.420 56.400 -0.018 0.000 0.821 64 E CB 0.232 29.925 29.700 -0.011 0.000 0.750 64 E HN 0.244 nan 8.360 nan 0.000 0.477 65 K N -0.316 120.065 120.400 -0.033 0.000 2.418 65 K HA 0.100 4.420 4.320 -0.000 0.000 0.195 65 K C 1.707 178.245 176.600 -0.104 0.000 1.035 65 K CA 0.696 56.946 56.287 -0.062 0.000 1.003 65 K CB 0.239 32.714 32.500 -0.042 0.000 0.793 65 K HN 0.117 nan 8.250 nan 0.000 0.494 66 A N 1.614 124.396 122.820 -0.063 0.000 1.911 66 A HA -0.039 4.281 4.320 -0.000 0.000 0.212 66 A C 2.101 179.657 177.584 -0.047 0.000 1.189 66 A CA 0.342 52.347 52.037 -0.053 0.000 0.639 66 A CB -0.079 18.918 19.000 -0.004 0.000 0.839 66 A HN 0.066 nan 8.150 nan 0.000 0.449 67 R N 0.412 120.890 120.500 -0.036 0.000 2.122 67 R HA -0.108 4.232 4.340 -0.000 0.000 0.236 67 R C 0.899 177.176 176.300 -0.039 0.000 1.129 67 R CA 1.169 57.252 56.100 -0.029 0.000 0.925 67 R CB -0.728 29.558 30.300 -0.023 0.000 0.850 67 R HN 0.421 nan 8.270 nan 0.000 0.431 68 R N 0.742 121.210 120.500 -0.053 0.000 2.745 68 R HA 0.026 4.366 4.340 -0.000 0.000 0.251 68 R C 0.922 177.166 176.300 -0.094 0.000 1.257 68 R CA -0.559 55.505 56.100 -0.060 0.000 1.102 68 R CB -0.648 29.618 30.300 -0.057 0.000 1.151 68 R HN 0.328 nan 8.270 nan 0.000 0.571 69 N N -0.179 118.463 118.700 -0.097 0.000 2.681 69 N HA -0.204 4.535 4.740 -0.000 0.000 0.250 69 N C -0.618 174.841 175.510 -0.085 0.000 1.133 69 N CA 0.652 53.626 53.050 -0.127 0.000 0.732 69 N CB -0.484 37.841 38.487 -0.270 0.000 1.107 69 N HN 0.554 nan 8.380 nan 0.000 0.559 70 M N 1.383 120.954 119.600 -0.047 0.000 2.194 70 M HA 0.269 4.749 4.480 -0.000 0.000 0.347 70 M C -0.033 176.268 176.300 0.003 0.000 1.439 70 M CA 0.097 55.388 55.300 -0.015 0.000 1.131 70 M CB 0.432 33.024 32.600 -0.013 0.000 1.733 70 M HN 0.206 nan 8.290 nan 0.000 0.467 71 I N 5.796 126.380 120.570 0.023 0.000 2.493 71 I HA 0.323 4.492 4.170 -0.000 0.000 0.298 71 I C -0.454 175.676 176.117 0.023 0.000 0.998 71 I CA -0.677 60.639 61.300 0.027 0.000 1.137 71 I CB 1.504 39.532 38.000 0.047 0.000 1.310 71 I HN 0.713 nan 8.210 nan 0.000 0.445 72 N N 5.857 124.567 118.700 0.017 0.000 2.475 72 N HA 0.154 4.894 4.740 -0.000 0.000 0.267 72 N C -0.909 174.606 175.510 0.008 0.000 1.169 72 N CA -0.468 52.589 53.050 0.011 0.000 0.947 72 N CB 1.374 39.866 38.487 0.009 0.000 1.061 72 N HN 0.236 nan 8.380 nan 0.000 0.466 73 V N 2.359 122.273 119.914 -0.001 0.000 2.432 73 V HA 0.150 4.270 4.120 -0.000 0.000 0.271 73 V C 0.578 176.661 176.094 -0.020 0.000 1.046 73 V CA -0.609 61.683 62.300 -0.014 0.000 0.945 73 V CB 0.806 32.612 31.823 -0.028 0.000 0.992 73 V HN 0.742 nan 8.190 nan 0.000 0.471 74 A N 7.646 130.454 122.820 -0.021 0.000 2.770 74 A HA 0.360 4.680 4.320 -0.000 0.000 0.292 74 A C -0.038 177.520 177.584 -0.044 0.000 1.604 74 A CA 0.104 52.130 52.037 -0.019 0.000 1.271 74 A CB -0.717 18.282 19.000 -0.001 0.000 1.075 74 A HN 0.784 nan 8.150 nan 0.000 0.573 75 L N 2.063 123.267 121.223 -0.032 0.000 2.357 75 L HA 0.423 4.762 4.340 -0.000 0.000 0.273 75 L C 0.359 177.213 176.870 -0.027 0.000 1.080 75 L CA -0.571 54.247 54.840 -0.038 0.000 0.803 75 L CB 1.426 43.470 42.059 -0.024 0.000 1.174 75 L HN 0.776 nan 8.230 nan 0.000 0.443 76 N N 2.483 121.164 118.700 -0.031 0.000 2.581 76 N HA 0.275 5.014 4.740 -0.000 0.000 0.279 76 N C -0.338 175.164 175.510 -0.014 0.000 1.124 76 N CA -0.235 52.804 53.050 -0.017 0.000 0.833 76 N CB 0.865 39.344 38.487 -0.014 0.000 1.338 76 N HN 0.800 nan 8.380 nan 0.000 0.533 77 N N 2.545 121.241 118.700 -0.006 0.000 2.453 77 N HA -0.195 4.545 4.740 -0.000 0.000 0.219 77 N C -0.069 175.441 175.510 0.000 0.000 0.246 77 N CA 1.162 54.211 53.050 -0.002 0.000 4.177 77 N CB -1.540 36.946 38.487 -0.002 0.000 0.855 77 N HN 0.712 nan 8.380 nan 0.000 0.225 78 G N 1.019 109.818 108.800 -0.001 0.000 4.713 78 G HA2 0.432 4.392 3.960 -0.000 0.000 0.227 78 G HA3 0.432 4.392 3.960 -0.000 0.000 0.227 78 G C -0.543 174.364 174.900 0.012 0.000 2.776 78 G CA 1.200 46.308 45.100 0.012 0.000 0.692 78 G HN 0.720 nan 8.290 nan 0.000 0.221 79 T N -0.771 113.772 114.554 -0.019 0.000 2.649 79 T HA 0.294 4.644 4.350 -0.000 0.000 0.263 79 T C -1.581 173.070 174.700 -0.082 0.000 2.101 79 T CA -0.650 61.422 62.100 -0.046 0.000 0.946 79 T CB 0.035 68.883 68.868 -0.033 0.000 2.250 79 T HN 0.418 nan 8.240 nan 0.000 0.410 80 L N 3.359 124.514 121.223 -0.114 0.000 2.361 80 L HA 0.337 4.677 4.340 -0.000 0.000 0.278 80 L C 1.640 178.423 176.870 -0.145 0.000 1.113 80 L CA 0.299 55.035 54.840 -0.174 0.000 0.849 80 L CB 0.511 42.446 42.059 -0.207 0.000 1.155 80 L HN 0.793 nan 8.230 nan 0.000 0.452 81 Q N 2.852 122.556 119.800 -0.160 0.000 1.967 81 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 81 Q C 0.298 176.273 176.000 -0.040 0.000 0.985 81 Q CA 1.479 57.237 55.803 -0.074 0.000 0.839 81 Q CB -0.546 28.175 28.738 -0.029 0.000 0.906 81 Q HN 0.772 nan 8.270 nan 0.000 0.423 82 H N -0.180 118.884 119.070 -0.009 0.000 2.472 82 H HA 0.455 5.011 4.556 -0.000 0.000 0.335 82 H C -2.545 172.767 175.328 -0.026 0.000 1.136 82 H CA -3.136 52.910 56.048 -0.004 0.000 1.264 82 H CB 0.196 29.963 29.762 0.010 0.000 1.486 82 H HN -0.077 nan 8.280 nan 0.000 0.517 83 P HA 0.018 nan 4.420 nan 0.000 0.267 83 P C -0.467 176.936 177.300 0.171 0.000 1.209 83 P CA -0.198 62.922 63.100 0.034 0.000 0.763 83 P CB 1.170 32.904 31.700 0.056 0.000 0.816 84 V N 4.145 124.059 119.914 -0.000 0.000 2.547 84 V HA 0.429 4.549 4.120 -0.000 0.000 0.299 84 V C -0.121 175.980 176.094 0.012 0.000 1.040 84 V CA -0.731 61.623 62.300 0.091 0.000 0.913 84 V CB 1.455 33.318 31.823 0.066 0.000 0.992 84 V HN 0.480 nan 8.190 nan 0.000 0.449 85 K N 3.827 124.322 120.400 0.158 0.000 2.267 85 K HA 0.856 5.176 4.320 -0.000 0.000 0.246 85 K C -0.421 176.267 176.600 0.147 0.000 0.954 85 K CA -0.183 56.253 56.287 0.248 0.000 0.824 85 K CB 2.035 34.773 32.500 0.397 0.000 1.167 85 K HN 1.027 nan 8.250 nan 0.000 0.431 86 G N 0.573 109.456 108.800 0.138 0.000 2.632 86 G HA2 0.504 4.464 3.960 -0.000 0.000 0.292 86 G HA3 0.504 4.464 3.960 -0.000 0.000 0.292 86 G C -1.653 173.306 174.900 0.098 0.000 1.465 86 G CA -0.587 44.571 45.100 0.097 0.000 0.824 86 G HN 0.570 nan 8.290 nan 0.000 0.509 87 V N -1.648 118.322 119.914 0.092 0.000 2.925 87 V HA 0.894 5.014 4.120 -0.000 0.000 0.311 87 V C -1.234 174.932 176.094 0.120 0.000 1.104 87 V CA -0.987 61.369 62.300 0.093 0.000 0.954 87 V CB 2.149 34.014 31.823 0.071 0.000 1.022 87 V HN 1.158 nan 8.190 nan 0.000 0.427 88 H N 1.836 120.910 119.070 0.007 0.000 3.179 88 H HA 0.430 4.986 4.556 -0.000 0.000 0.331 88 H C 0.205 175.532 175.328 -0.003 0.000 1.013 88 H CA 0.925 56.971 56.048 -0.004 0.000 1.430 88 H CB 2.001 31.748 29.762 -0.025 0.000 1.895 88 H HN 1.209 nan 8.280 nan 0.000 0.468 89 T N 2.671 117.165 114.554 -0.101 0.000 14.101 89 T HA -0.263 4.087 4.350 -0.000 0.000 0.419 89 T C 1.313 176.025 174.700 0.019 0.000 1.441 89 T CA 1.607 63.699 62.100 -0.014 0.000 2.334 89 T CB -1.403 67.522 68.868 0.095 0.000 2.762 89 T HN 0.762 nan 8.240 nan 0.000 0.292 90 G N 1.108 109.935 108.800 0.044 0.000 3.262 90 G HA2 0.431 4.391 3.960 -0.000 0.000 0.228 90 G HA3 0.431 4.391 3.960 -0.000 0.000 0.228 90 G C 0.042 174.974 174.900 0.054 0.000 1.197 90 G CA 0.537 45.662 45.100 0.041 0.000 0.819 90 G HN 0.689 nan 8.290 nan 0.000 0.531 91 S N 0.533 116.274 115.700 0.068 0.000 2.451 91 S HA 0.499 4.969 4.470 -0.000 0.000 0.301 91 S C 0.198 174.847 174.600 0.080 0.000 1.116 91 S CA -0.734 57.508 58.200 0.069 0.000 1.093 91 S CB 1.600 64.840 63.200 0.067 0.000 1.017 91 S HN 0.195 nan 8.310 nan 0.000 0.482 92 R N 2.153 122.709 120.500 0.094 0.000 3.135 92 R HA 0.249 4.589 4.340 -0.000 0.000 0.343 92 R C -0.381 175.994 176.300 0.125 0.000 1.227 92 R CA -0.295 55.891 56.100 0.142 0.000 1.227 92 R CB -0.505 29.926 30.300 0.218 0.000 1.436 92 R HN 0.393 nan 8.270 nan 0.000 0.595 93 V N 1.389 121.335 119.914 0.054 0.000 3.209 93 V HA 0.032 4.152 4.120 -0.000 0.000 0.305 93 V C 0.148 176.310 176.094 0.113 0.000 1.127 93 V CA 0.728 63.023 62.300 -0.008 0.000 1.235 93 V CB 0.012 31.822 31.823 -0.021 0.000 0.987 93 V HN 0.467 nan 8.190 nan 0.000 0.499 94 F N 4.204 124.063 119.950 -0.152 0.000 2.662 94 F HA 0.512 5.039 4.527 -0.000 0.000 0.319 94 F C -0.796 174.961 175.800 -0.072 0.000 1.079 94 F CA -1.025 56.942 58.000 -0.054 0.000 1.062 94 F CB 0.908 39.951 39.000 0.072 0.000 1.299 94 F HN 0.482 nan 8.300 nan 0.000 0.487 95 M N 3.636 122.562 119.600 -1.124 0.000 2.849 95 M HA 0.682 5.162 4.480 -0.000 0.000 0.299 95 M C -1.332 174.290 176.300 -1.129 0.000 1.223 95 M CA -0.928 53.845 55.300 -0.878 0.000 0.856 95 M CB 1.694 34.043 32.600 -0.418 0.000 1.680 95 M HN 0.620 nan 8.290 nan 0.000 0.506 96 Q N 0.684 120.204 119.800 -0.465 0.000 2.379 96 Q HA 0.562 4.902 4.340 -0.000 0.000 0.278 96 Q C -2.496 173.441 176.000 -0.105 0.000 1.068 96 Q CA -1.372 54.310 55.803 -0.203 0.000 0.816 96 Q CB 3.564 32.299 28.738 -0.004 0.000 1.387 96 Q HN 0.410 nan 8.270 nan 0.000 0.413 97 P HA 0.155 nan 4.420 nan 0.000 0.285 97 P C -0.622 176.669 177.300 -0.014 0.000 1.372 97 P CA 0.622 63.704 63.100 -0.030 0.000 0.764 97 P CB 0.002 31.707 31.700 0.008 0.000 1.744 98 A N -1.407 121.415 122.820 0.003 0.000 3.277 98 A HA -0.011 4.309 4.320 -0.000 0.000 0.654 98 A C 0.639 178.225 177.584 0.002 0.000 0.495 98 A CA 0.401 52.443 52.037 0.009 0.000 0.233 98 A CB -2.640 16.371 19.000 0.017 0.000 3.774 98 A HN 0.748 nan 8.150 nan 0.000 0.535 99 S N 0.225 115.930 115.700 0.007 0.000 2.652 99 S HA 0.586 5.056 4.470 -0.000 0.000 0.267 99 S C 0.037 174.642 174.600 0.009 0.000 1.201 99 S CA 0.239 58.443 58.200 0.008 0.000 0.996 99 S CB 0.658 63.863 63.200 0.009 0.000 1.054 99 S HN 1.730 nan 8.310 nan 0.000 0.561 100 E N -0.520 119.688 120.200 0.012 0.000 2.200 100 E HA 0.590 4.940 4.350 -0.000 0.000 0.283 100 E C 0.631 177.238 176.600 0.013 0.000 1.015 100 E CA -0.585 55.824 56.400 0.015 0.000 0.819 100 E CB 0.873 30.586 29.700 0.023 0.000 1.081 100 E HN 0.651 nan 8.360 nan 0.000 0.397 101 G N 2.027 110.834 108.800 0.012 0.000 2.724 101 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.205 101 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.205 101 G C 1.051 175.958 174.900 0.011 0.000 1.112 101 G CA 0.277 45.384 45.100 0.012 0.000 0.793 101 G HN 0.540 nan 8.290 nan 0.000 0.526 102 T N -0.604 113.957 114.554 0.012 0.000 2.987 102 T HA 0.459 4.809 4.350 -0.000 0.000 0.248 102 T C 0.686 175.396 174.700 0.016 0.000 0.997 102 T CA 0.980 63.087 62.100 0.012 0.000 1.013 102 T CB 0.713 69.587 68.868 0.011 0.000 1.077 102 T HN 1.138 nan 8.240 nan 0.000 0.483 103 G N 1.989 110.802 108.800 0.021 0.000 3.373 103 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.685 103 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.685 103 G C -0.065 174.862 174.900 0.046 0.000 1.166 103 G CA -0.463 44.660 45.100 0.037 0.000 1.063 103 G HN 0.818 nan 8.290 nan 0.000 0.481 104 I N 1.459 122.054 120.570 0.041 0.000 6.390 104 I HA -0.239 3.930 4.170 -0.000 0.000 0.126 104 I C 0.645 176.758 176.117 -0.007 0.000 1.533 104 I CA 1.025 62.327 61.300 0.004 0.000 2.474 104 I CB -0.218 37.790 38.000 0.013 0.000 2.913 104 I HN 1.165 nan 8.210 nan 0.000 0.284 105 I N 4.972 125.536 120.570 -0.011 0.000 2.421 105 I HA 0.712 4.882 4.170 -0.000 0.000 0.291 105 I C 0.282 176.386 176.117 -0.023 0.000 1.089 105 I CA 0.582 61.876 61.300 -0.010 0.000 1.354 105 I CB 0.795 38.795 38.000 -0.001 0.000 1.413 105 I HN 0.480 nan 8.210 nan 0.000 0.513 106 A N 4.231 127.037 122.820 -0.022 0.000 2.586 106 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 106 A C -0.286 177.284 177.584 -0.024 0.000 1.062 106 A CA -0.231 51.787 52.037 -0.032 0.000 0.666 106 A CB 0.574 19.543 19.000 -0.052 0.000 1.281 106 A HN 0.876 nan 8.150 nan 0.000 0.421 107 G N -0.360 108.424 108.800 -0.027 0.000 2.945 107 G HA2 0.573 4.533 3.960 -0.000 0.000 0.156 107 G HA3 0.573 4.533 3.960 -0.000 0.000 0.156 107 G C 0.719 175.605 174.900 -0.023 0.000 1.375 107 G CA -0.050 45.039 45.100 -0.019 0.000 1.039 107 G HN 1.859 nan 8.290 nan 0.000 0.586 108 G N -0.296 108.492 108.800 -0.020 0.000 2.109 108 G HA2 0.489 4.449 3.960 -0.000 0.000 0.249 108 G HA3 0.489 4.449 3.960 -0.000 0.000 0.249 108 G C 0.907 175.788 174.900 -0.031 0.000 1.126 108 G CA 1.312 46.400 45.100 -0.021 0.000 0.923 108 G HN 2.028 nan 8.290 nan 0.000 0.439 109 A N 3.868 126.668 122.820 -0.033 0.000 5.818 109 A HA -0.189 4.131 4.320 -0.000 0.000 0.265 109 A C 1.625 179.176 177.584 -0.054 0.000 2.155 109 A CA 1.288 53.299 52.037 -0.043 0.000 0.711 109 A CB -1.505 17.465 19.000 -0.050 0.000 1.085 109 A HN 1.973 nan 8.150 nan 0.000 0.357 110 M N -0.501 119.057 119.600 -0.069 0.000 2.105 110 M HA -0.278 4.202 4.480 -0.000 0.000 0.195 110 M C 0.956 177.208 176.300 -0.081 0.000 0.225 110 M CA 2.198 57.448 55.300 -0.084 0.000 0.358 110 M CB -1.703 30.840 32.600 -0.094 0.000 0.998 110 M HN 0.951 nan 8.290 nan 0.000 0.949 111 R N -1.671 118.787 120.500 -0.068 0.000 2.495 111 R HA 0.312 4.652 4.340 -0.000 0.000 0.299 111 R C 1.194 177.464 176.300 -0.050 0.000 0.902 111 R CA 0.737 56.799 56.100 -0.063 0.000 1.103 111 R CB 0.218 30.494 30.300 -0.039 0.000 1.750 111 R HN 0.308 nan 8.270 nan 0.000 0.480 112 A N 0.790 123.582 122.820 -0.047 0.000 1.909 112 A HA 0.089 4.409 4.320 -0.000 0.000 0.210 112 A C 1.781 179.343 177.584 -0.037 0.000 1.273 112 A CA 0.865 52.884 52.037 -0.031 0.000 0.654 112 A CB -0.607 18.379 19.000 -0.024 0.000 0.945 112 A HN 0.161 nan 8.150 nan 0.000 0.471 113 V N -1.300 118.587 119.914 -0.046 0.000 2.594 113 V HA -0.142 3.978 4.120 -0.000 0.000 0.253 113 V C 2.062 178.113 176.094 -0.073 0.000 1.069 113 V CA 2.088 64.362 62.300 -0.042 0.000 1.082 113 V CB -0.709 31.087 31.823 -0.046 0.000 0.680 113 V HN 0.246 nan 8.190 nan 0.000 0.469 114 L N 0.441 121.597 121.223 -0.111 0.000 2.034 114 L HA 0.062 4.402 4.340 -0.000 0.000 0.203 114 L C 2.769 179.469 176.870 -0.284 0.000 1.074 114 L CA 2.240 56.972 54.840 -0.181 0.000 0.748 114 L CB -1.218 40.726 42.059 -0.192 0.000 0.905 114 L HN 0.414 nan 8.230 nan 0.000 0.439 115 E N 0.107 120.150 120.200 -0.263 0.000 2.171 115 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 115 E C 2.036 178.642 176.600 0.011 0.000 0.997 115 E CA 2.005 58.272 56.400 -0.221 0.000 0.810 115 E CB 0.099 29.837 29.700 0.064 0.000 0.738 115 E HN 0.395 nan 8.360 nan 0.000 0.467 116 V N -1.667 118.238 119.914 -0.014 0.000 2.649 116 V HA 0.169 4.288 4.120 -0.000 0.000 0.248 116 V C 2.357 178.456 176.094 0.008 0.000 1.054 116 V CA 1.287 63.600 62.300 0.022 0.000 1.073 116 V CB -0.675 31.156 31.823 0.012 0.000 0.699 116 V HN 0.223 nan 8.190 nan 0.000 0.463 117 A N 0.407 123.205 122.820 -0.037 0.000 2.216 117 A HA 0.316 4.636 4.320 -0.000 0.000 0.214 117 A C 2.296 179.866 177.584 -0.023 0.000 1.160 117 A CA 1.485 53.500 52.037 -0.036 0.000 0.725 117 A CB -1.192 17.770 19.000 -0.064 0.000 0.784 117 A HN 1.766 nan 8.150 nan 0.000 0.472 118 G N -1.519 107.283 108.800 0.004 0.000 2.234 118 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 118 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 118 G C 0.487 175.443 174.900 0.093 0.000 0.987 118 G CA 0.553 45.723 45.100 0.117 0.000 0.625 118 G HN 1.680 nan 8.290 nan 0.000 0.532 119 V N -1.271 118.569 119.914 -0.123 0.000 2.450 119 V HA 0.613 4.733 4.120 -0.000 0.000 0.281 119 V C 0.128 176.017 176.094 -0.342 0.000 1.019 119 V CA -0.181 62.027 62.300 -0.153 0.000 1.062 119 V CB 0.418 32.147 31.823 -0.156 0.000 0.979 119 V HN 0.381 nan 8.190 nan 0.000 0.477 120 H N 5.032 124.081 119.070 -0.035 0.000 3.108 120 H HA 0.469 5.025 4.556 -0.000 0.000 0.301 120 H C 0.518 175.830 175.328 -0.028 0.000 1.139 120 H CA 0.065 56.095 56.048 -0.030 0.000 1.552 120 H CB 0.873 30.621 29.762 -0.024 0.000 1.663 120 H HN 1.009 nan 8.280 nan 0.000 0.517 121 N N 0.162 118.887 118.700 0.042 0.000 2.462 121 N HA -0.112 4.628 4.740 -0.000 0.000 0.325 121 N C -0.343 175.163 175.510 -0.007 0.000 1.565 121 N CA 0.310 53.374 53.050 0.024 0.000 3.079 121 N CB 0.069 38.571 38.487 0.025 0.000 1.676 121 N HN 0.189 nan 8.380 nan 0.000 1.137 122 V N 1.067 120.959 119.914 -0.035 0.000 3.051 122 V HA 0.542 4.662 4.120 -0.000 0.000 0.306 122 V C 0.658 176.724 176.094 -0.047 0.000 1.083 122 V CA -0.600 61.670 62.300 -0.049 0.000 1.104 122 V CB 0.879 32.651 31.823 -0.086 0.000 1.027 122 V HN 0.134 nan 8.190 nan 0.000 0.483 123 L N 2.590 123.791 121.223 -0.036 0.000 2.569 123 L HA 1.010 5.349 4.340 -0.000 0.000 0.247 123 L C 0.410 177.249 176.870 -0.051 0.000 1.135 123 L CA 0.496 55.323 54.840 -0.021 0.000 0.812 123 L CB 0.843 42.914 42.059 0.020 0.000 1.431 123 L HN 1.374 nan 8.230 nan 0.000 0.499 124 A N 0.256 123.070 122.820 -0.011 0.000 2.479 124 A HA 0.632 4.951 4.320 -0.000 0.000 0.297 124 A C -1.473 176.130 177.584 0.031 0.000 0.967 124 A CA -0.733 51.291 52.037 -0.021 0.000 0.606 124 A CB 0.636 19.547 19.000 -0.149 0.000 1.382 124 A HN 0.523 nan 8.150 nan 0.000 0.457 125 K N -0.145 120.279 120.400 0.040 0.000 2.570 125 K HA 0.659 4.979 4.320 -0.000 0.000 0.256 125 K C -0.625 175.653 176.600 -0.537 0.000 0.939 125 K CA 0.157 56.394 56.287 -0.082 0.000 0.833 125 K CB 1.915 34.466 32.500 0.085 0.000 1.318 125 K HN 1.934 nan 8.250 nan 0.000 0.433 126 A N 2.840 125.363 122.820 -0.495 0.000 2.279 126 A HA 0.718 5.038 4.320 -0.000 0.000 0.303 126 A C -1.350 175.867 177.584 -0.612 0.000 1.108 126 A CA -0.266 51.385 52.037 -0.644 0.000 0.830 126 A CB 0.255 19.102 19.000 -0.256 0.000 1.106 126 A HN 0.605 nan 8.150 nan 0.000 0.493 127 Y N -0.311 120.024 120.300 0.058 0.000 2.545 127 Y HA 0.635 5.185 4.550 -0.000 0.000 0.348 127 Y C 0.938 176.856 175.900 0.030 0.000 1.002 127 Y CA -0.046 58.075 58.100 0.036 0.000 1.039 127 Y CB 1.905 40.380 38.460 0.025 0.000 1.271 127 Y HN 1.474 nan 8.280 nan 0.000 0.467 128 G N 0.573 109.479 108.800 0.177 0.000 2.513 128 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.227 128 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.227 128 G C -0.473 174.468 174.900 0.069 0.000 1.176 128 G CA -0.388 44.775 45.100 0.105 0.000 0.967 128 G HN 0.988 nan 8.290 nan 0.000 0.587 129 S N 0.525 116.258 115.700 0.055 0.000 2.437 129 S HA 0.409 4.879 4.470 -0.000 0.000 0.304 129 S C 1.749 176.370 174.600 0.034 0.000 1.167 129 S CA 1.276 59.502 58.200 0.042 0.000 1.106 129 S CB 0.415 63.640 63.200 0.041 0.000 1.099 129 S HN 1.679 nan 8.310 nan 0.000 0.524 130 T N 3.993 118.564 114.554 0.028 0.000 2.833 130 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 130 T C 1.062 175.768 174.700 0.010 0.000 1.054 130 T CA 0.978 63.086 62.100 0.014 0.000 1.135 130 T CB -0.822 68.055 68.868 0.014 0.000 0.869 130 T HN 0.845 nan 8.240 nan 0.000 0.466 131 N N 2.045 120.758 118.700 0.020 0.000 1.830 131 N HA -0.104 4.636 4.740 -0.000 0.000 0.322 131 N C -1.403 174.115 175.510 0.014 0.000 1.272 131 N CA -0.018 53.047 53.050 0.024 0.000 0.789 131 N CB 0.858 39.365 38.487 0.034 0.000 1.014 131 N HN 0.213 nan 8.380 nan 0.000 0.502 132 P HA -0.241 nan 4.420 nan 0.000 0.207 132 P C 1.454 178.750 177.300 -0.006 0.000 1.115 132 P CA 1.823 64.929 63.100 0.010 0.000 0.956 132 P CB -0.135 31.590 31.700 0.042 0.000 0.774 133 I N -0.512 120.082 120.570 0.041 0.000 2.761 133 I HA -0.195 3.975 4.170 -0.000 0.000 0.266 133 I C 1.896 177.943 176.117 -0.117 0.000 1.239 133 I CA 1.467 62.779 61.300 0.019 0.000 1.451 133 I CB -1.176 36.869 38.000 0.075 0.000 1.096 133 I HN 0.040 nan 8.210 nan 0.000 0.465 134 N N -0.658 117.996 118.700 -0.078 0.000 2.510 134 N HA 0.080 4.820 4.740 -0.000 0.000 0.186 134 N C 1.912 177.360 175.510 -0.103 0.000 1.051 134 N CA 0.619 53.617 53.050 -0.087 0.000 0.877 134 N CB -0.322 38.211 38.487 0.077 0.000 1.183 134 N HN 0.269 nan 8.380 nan 0.000 0.443 135 V N 1.141 121.012 119.914 -0.072 0.000 2.407 135 V HA 0.008 4.128 4.120 -0.000 0.000 0.248 135 V C 0.948 176.970 176.094 -0.120 0.000 1.055 135 V CA 1.122 63.378 62.300 -0.074 0.000 1.049 135 V CB 0.007 31.796 31.823 -0.055 0.000 0.662 135 V HN 0.098 nan 8.190 nan 0.000 0.455 136 V N 1.720 121.540 119.914 -0.157 0.000 2.169 136 V HA 0.542 4.662 4.120 -0.000 0.000 0.271 136 V C 0.685 176.553 176.094 -0.377 0.000 1.372 136 V CA 0.612 62.788 62.300 -0.207 0.000 1.348 136 V CB -0.107 31.622 31.823 -0.157 0.000 1.379 136 V HN 0.628 nan 8.190 nan 0.000 0.491 137 R N 2.557 122.826 120.500 -0.386 0.000 2.170 137 R HA 0.309 4.649 4.340 -0.000 0.000 0.153 137 R C 1.233 177.343 176.300 -0.317 0.000 0.724 137 R CA 0.867 56.625 56.100 -0.571 0.000 1.379 137 R CB -0.125 29.687 30.300 -0.813 0.000 1.439 137 R HN 0.523 nan 8.270 nan 0.000 0.456 138 A N -0.081 122.636 122.820 -0.170 0.000 2.348 138 A HA 0.150 4.469 4.320 -0.000 0.000 0.224 138 A C 1.442 178.999 177.584 -0.044 0.000 1.227 138 A CA 0.830 52.849 52.037 -0.031 0.000 0.885 138 A CB 0.128 19.152 19.000 0.039 0.000 0.933 138 A HN 0.369 nan 8.150 nan 0.000 0.506 139 T N -1.585 112.912 114.554 -0.095 0.000 2.939 139 T HA 0.046 4.396 4.350 -0.000 0.000 0.254 139 T C 1.643 176.302 174.700 -0.069 0.000 1.041 139 T CA 1.105 63.152 62.100 -0.088 0.000 1.142 139 T CB -0.338 68.464 68.868 -0.110 0.000 0.874 139 T HN 0.125 nan 8.240 nan 0.000 0.452 140 I N 2.433 122.955 120.570 -0.081 0.000 2.163 140 I HA -0.071 4.099 4.170 -0.000 0.000 0.240 140 I C 2.365 178.491 176.117 0.015 0.000 1.081 140 I CA 1.297 62.585 61.300 -0.021 0.000 1.353 140 I CB -0.418 37.588 38.000 0.011 0.000 1.054 140 I HN 0.172 nan 8.210 nan 0.000 0.407 141 D N 0.365 120.772 120.400 0.012 0.000 2.350 141 D HA -0.055 4.585 4.640 -0.000 0.000 0.216 141 D C 1.651 177.977 176.300 0.042 0.000 0.968 141 D CA 0.931 54.962 54.000 0.051 0.000 0.894 141 D CB 0.059 40.910 40.800 0.084 0.000 0.909 141 D HN 0.369 nan 8.370 nan 0.000 0.520 142 G N -0.088 108.721 108.800 0.016 0.000 3.820 142 G HA2 0.314 4.274 3.960 -0.000 0.000 0.293 142 G HA3 0.314 4.274 3.960 -0.000 0.000 0.293 142 G C 0.969 175.868 174.900 -0.003 0.000 1.152 142 G CA -0.210 44.899 45.100 0.015 0.000 0.921 142 G HN 0.264 nan 8.290 nan 0.000 0.544 143 L N -1.156 120.069 121.223 0.004 0.000 3.679 143 L HA 0.243 4.583 4.340 -0.000 0.000 0.342 143 L C 1.917 178.796 176.870 0.014 0.000 1.170 143 L CA 0.087 54.921 54.840 -0.009 0.000 1.221 143 L CB 0.490 42.529 42.059 -0.032 0.000 1.654 143 L HN 0.232 nan 8.230 nan 0.000 0.628 144 E N 1.929 122.149 120.200 0.032 0.000 2.230 144 E HA -0.117 4.232 4.350 -0.000 0.000 0.192 144 E C 1.233 177.863 176.600 0.049 0.000 0.987 144 E CA 1.186 57.611 56.400 0.041 0.000 0.841 144 E CB 0.200 29.931 29.700 0.052 0.000 0.783 144 E HN 0.661 nan 8.360 nan 0.000 0.481 145 N N 0.431 119.166 118.700 0.058 0.000 2.446 145 N HA -0.103 4.637 4.740 -0.000 0.000 0.179 145 N C 1.199 176.768 175.510 0.098 0.000 1.054 145 N CA -0.098 52.992 53.050 0.068 0.000 0.905 145 N CB -0.313 38.214 38.487 0.068 0.000 0.973 145 N HN 0.108 nan 8.380 nan 0.000 0.448 146 M N 2.721 122.393 119.600 0.119 0.000 2.269 146 M HA -0.007 4.473 4.480 -0.000 0.000 0.350 146 M C -0.827 175.575 176.300 0.169 0.000 1.429 146 M CA -0.123 55.300 55.300 0.206 0.000 1.063 146 M CB 0.262 32.886 32.600 0.039 0.000 1.841 146 M HN 0.174 nan 8.290 nan 0.000 0.455 147 N N 2.875 121.727 118.700 0.254 0.000 2.482 147 N HA 0.388 5.128 4.740 -0.000 0.000 0.279 147 N C -1.311 174.279 175.510 0.133 0.000 1.182 147 N CA -0.940 52.193 53.050 0.140 0.000 0.969 147 N CB 1.079 39.618 38.487 0.087 0.000 1.201 147 N HN 0.512 nan 8.380 nan 0.000 0.523 148 S N 1.207 116.952 115.700 0.075 0.000 2.481 148 S HA 0.181 4.651 4.470 -0.000 0.000 0.276 148 S C -1.481 173.156 174.600 0.061 0.000 1.247 148 S CA -0.823 57.410 58.200 0.054 0.000 1.053 148 S CB 0.987 64.206 63.200 0.032 0.000 0.925 148 S HN 0.633 nan 8.310 nan 0.000 0.491 149 P HA -0.058 nan 4.420 nan 0.000 0.230 149 P C 0.843 178.165 177.300 0.036 0.000 1.168 149 P CA 0.624 63.760 63.100 0.060 0.000 0.793 149 P CB 0.197 31.938 31.700 0.069 0.000 0.851 150 E N -0.925 119.292 120.200 0.027 0.000 2.442 150 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 150 E C 1.402 178.013 176.600 0.017 0.000 1.030 150 E CA 0.318 56.729 56.400 0.019 0.000 0.869 150 E CB -0.209 29.499 29.700 0.013 0.000 0.857 150 E HN 0.049 nan 8.360 nan 0.000 0.505 151 M N 1.410 121.022 119.600 0.020 0.000 2.412 151 M HA 0.108 4.588 4.480 -0.000 0.000 0.315 151 M C 1.603 177.914 176.300 0.019 0.000 1.092 151 M CA 0.076 55.386 55.300 0.017 0.000 0.974 151 M CB 0.914 33.524 32.600 0.016 0.000 1.437 151 M HN 0.148 nan 8.290 nan 0.000 0.524 152 V N -1.143 118.785 119.914 0.022 0.000 2.736 152 V HA -0.224 3.895 4.120 -0.000 0.000 0.262 152 V C 2.204 178.307 176.094 0.016 0.000 1.114 152 V CA 1.942 64.254 62.300 0.021 0.000 1.133 152 V CB -1.880 29.956 31.823 0.023 0.000 0.703 152 V HN 0.427 nan 8.190 nan 0.000 0.495 153 A N -0.003 122.825 122.820 0.014 0.000 2.216 153 A HA 0.324 4.644 4.320 -0.000 0.000 0.214 153 A C 2.355 179.945 177.584 0.010 0.000 1.160 153 A CA 1.500 53.543 52.037 0.011 0.000 0.725 153 A CB -0.605 18.401 19.000 0.010 0.000 0.784 153 A HN 0.911 nan 8.150 nan 0.000 0.472 154 A N 1.279 124.106 122.820 0.011 0.000 1.854 154 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 154 A C 2.043 179.632 177.584 0.009 0.000 1.192 154 A CA 1.797 53.840 52.037 0.010 0.000 0.611 154 A CB -0.392 18.614 19.000 0.012 0.000 0.832 154 A HN 0.567 nan 8.150 nan 0.000 0.442 155 K N 0.477 120.883 120.400 0.010 0.000 2.103 155 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 155 K C 0.945 177.549 176.600 0.007 0.000 1.052 155 K CA 0.639 56.931 56.287 0.008 0.000 0.945 155 K CB -0.183 32.322 32.500 0.009 0.000 0.722 155 K HN 0.408 nan 8.250 nan 0.000 0.443 156 R N 0.034 120.539 120.500 0.008 0.000 2.583 156 R HA 0.334 4.674 4.340 -0.000 0.000 0.268 156 R C 1.068 177.372 176.300 0.007 0.000 1.101 156 R CA 0.212 56.317 56.100 0.007 0.000 1.180 156 R CB 0.200 30.505 30.300 0.008 0.000 1.128 156 R HN 0.407 nan 8.270 nan 0.000 0.568 157 G N 0.287 109.091 108.800 0.006 0.000 2.550 157 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.233 157 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.233 157 G C 0.115 175.018 174.900 0.005 0.000 1.170 157 G CA 0.995 46.098 45.100 0.005 0.000 0.693 157 G HN 0.677 nan 8.290 nan 0.000 0.512 158 K N 0.000 120.403 120.400 0.005 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 0.004 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