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 3e1a_1_W DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.399 175.510 -0.185 0.000 1.280 3 N CA 0.000 52.986 53.050 -0.108 0.000 0.885 3 N CB 0.000 38.426 38.487 -0.101 0.000 1.341 4 Q N -0.911 118.697 119.800 -0.321 0.000 2.458 4 Q HA 0.556 4.896 4.340 -0.000 0.000 0.282 4 Q C -1.406 174.264 176.000 -0.550 0.000 1.106 4 Q CA -0.792 54.856 55.803 -0.258 0.000 0.814 4 Q CB 2.577 31.272 28.738 -0.072 0.000 1.425 4 Q HN 0.353 nan 8.270 nan 0.000 0.437 5 Y N -0.758 119.631 120.300 0.148 0.000 2.662 5 Y HA 0.631 5.181 4.550 -0.000 0.000 0.335 5 Y C -1.065 174.989 175.900 0.257 0.000 1.066 5 Y CA -0.942 57.262 58.100 0.173 0.000 1.116 5 Y CB 1.406 39.932 38.460 0.109 0.000 1.308 5 Y HN 0.613 nan 8.280 nan 0.000 0.502 6 Y N -0.902 119.510 120.300 0.187 0.000 2.625 6 Y HA 0.769 5.319 4.550 -0.000 0.000 0.338 6 Y C -0.646 175.236 175.900 -0.029 0.000 1.123 6 Y CA -0.877 57.230 58.100 0.011 0.000 1.046 6 Y CB 2.414 40.839 38.460 -0.058 0.000 1.299 6 Y HN 0.781 nan 8.280 nan 0.000 0.464 7 G N 1.077 109.210 108.800 -1.112 0.000 2.646 7 G HA2 0.576 4.536 3.960 -0.000 0.000 0.291 7 G HA3 0.576 4.536 3.960 -0.000 0.000 0.291 7 G C -1.946 172.324 174.900 -1.050 0.000 1.445 7 G CA -0.836 43.737 45.100 -0.877 0.000 0.814 7 G HN 0.583 nan 8.290 nan 0.000 0.495 8 T N -0.842 113.396 114.554 -0.527 0.000 2.916 8 T HA 0.822 5.172 4.350 -0.000 0.000 0.305 8 T C -0.055 174.576 174.700 -0.115 0.000 1.119 8 T CA -0.271 61.674 62.100 -0.257 0.000 1.008 8 T CB 2.124 70.947 68.868 -0.076 0.000 1.129 8 T HN 1.300 nan 8.240 nan 0.000 0.480 9 G N 0.566 109.348 108.800 -0.030 0.000 2.642 9 G HA2 0.683 4.643 3.960 -0.000 0.000 0.293 9 G HA3 0.683 4.643 3.960 -0.000 0.000 0.293 9 G C -1.585 173.350 174.900 0.060 0.000 1.341 9 G CA -1.065 44.073 45.100 0.062 0.000 0.916 9 G HN 0.503 nan 8.290 nan 0.000 0.474 10 R N 0.421 120.967 120.500 0.077 0.000 2.629 10 R HA 0.451 4.791 4.340 -0.000 0.000 0.275 10 R C -0.364 175.956 176.300 0.033 0.000 1.719 10 R CA -0.482 55.647 56.100 0.049 0.000 1.472 10 R CB 1.487 31.814 30.300 0.045 0.000 1.237 10 R HN 0.396 nan 8.270 nan 0.000 0.589 11 R N 1.470 121.990 120.500 0.034 0.000 2.514 11 R HA 0.261 4.601 4.340 -0.000 0.000 0.296 11 R C -0.458 175.859 176.300 0.028 0.000 1.012 11 R CA -0.665 55.450 56.100 0.025 0.000 0.897 11 R CB 0.826 31.142 30.300 0.027 0.000 1.184 11 R HN 0.328 nan 8.270 nan 0.000 0.440 12 K N 1.176 121.587 120.400 0.019 0.000 3.012 12 K HA -0.175 4.145 4.320 -0.000 0.000 0.259 12 K C -0.318 176.295 176.600 0.021 0.000 0.989 12 K CA 1.198 57.496 56.287 0.018 0.000 0.728 12 K CB -0.984 31.527 32.500 0.018 0.000 1.260 12 K HN 0.558 nan 8.250 nan 0.000 0.480 13 S N -0.285 115.428 115.700 0.021 0.000 2.780 13 S HA 0.062 4.532 4.470 -0.000 0.000 0.248 13 S C -0.177 174.439 174.600 0.026 0.000 1.036 13 S CA -0.307 57.906 58.200 0.020 0.000 1.061 13 S CB 0.756 63.964 63.200 0.015 0.000 1.037 13 S HN 0.305 nan 8.310 nan 0.000 0.584 14 S N 2.877 118.597 115.700 0.034 0.000 2.885 14 S HA 0.261 4.731 4.470 -0.000 0.000 0.334 14 S C 0.978 175.599 174.600 0.036 0.000 1.224 14 S CA 0.542 58.764 58.200 0.038 0.000 1.080 14 S CB -0.050 63.182 63.200 0.054 0.000 0.801 14 S HN 1.023 nan 8.310 nan 0.000 0.510 15 A N 0.994 123.832 122.820 0.031 0.000 2.815 15 A HA 0.156 4.476 4.320 -0.000 0.000 0.292 15 A C 0.379 177.976 177.584 0.021 0.000 1.457 15 A CA 0.477 52.530 52.037 0.027 0.000 0.735 15 A CB -1.881 17.135 19.000 0.027 0.000 1.056 15 A HN 1.991 nan 8.150 nan 0.000 0.474 16 A N -0.463 122.363 122.820 0.010 0.000 2.606 16 A HA 0.935 5.255 4.320 -0.000 0.000 0.293 16 A C -0.196 177.361 177.584 -0.044 0.000 1.082 16 A CA -0.110 51.920 52.037 -0.011 0.000 0.685 16 A CB 1.058 20.053 19.000 -0.007 0.000 1.284 16 A HN 1.861 nan 8.150 nan 0.000 0.408 17 R N -0.397 120.059 120.500 -0.073 0.000 2.960 17 R HA 0.933 5.273 4.340 -0.000 0.000 0.249 17 R C -1.366 174.809 176.300 -0.209 0.000 1.192 17 R CA -0.820 55.170 56.100 -0.183 0.000 1.035 17 R CB 1.701 31.936 30.300 -0.108 0.000 1.234 17 R HN 1.212 nan 8.270 nan 0.000 0.493 18 V N 0.854 120.543 119.914 -0.374 0.000 2.969 18 V HA 0.574 4.694 4.120 -0.000 0.000 0.304 18 V C -1.823 174.121 176.094 -0.250 0.000 1.192 18 V CA -0.738 61.445 62.300 -0.195 0.000 0.962 18 V CB 1.908 33.639 31.823 -0.153 0.000 1.045 18 V HN 0.689 nan 8.190 nan 0.000 0.428 19 F N 5.369 125.405 119.950 0.144 0.000 2.541 19 F HA 0.709 5.236 4.527 -0.000 0.000 0.331 19 F C 0.314 176.188 175.800 0.124 0.000 1.057 19 F CA -0.831 57.281 58.000 0.186 0.000 0.975 19 F CB 1.757 40.885 39.000 0.213 0.000 1.246 19 F HN 0.275 nan 8.300 nan 0.000 0.484 20 I N 1.507 122.283 120.570 0.344 0.000 2.474 20 I HA 0.420 4.590 4.170 -0.000 0.000 0.294 20 I C -0.862 175.361 176.117 0.176 0.000 1.005 20 I CA -0.909 60.521 61.300 0.216 0.000 1.113 20 I CB 2.020 40.126 38.000 0.176 0.000 1.289 20 I HN 0.511 nan 8.210 nan 0.000 0.436 21 K N 6.023 126.474 120.400 0.084 0.000 2.267 21 K HA 0.458 4.778 4.320 -0.000 0.000 0.246 21 K C -2.559 174.048 176.600 0.012 0.000 0.954 21 K CA -1.728 54.572 56.287 0.022 0.000 0.824 21 K CB 1.673 34.152 32.500 -0.034 0.000 1.167 21 K HN 0.296 nan 8.250 nan 0.000 0.431 22 P HA 0.049 nan 4.420 nan 0.000 0.268 22 P C -0.028 177.269 177.300 -0.005 0.000 1.485 22 P CA 0.418 63.525 63.100 0.011 0.000 1.102 22 P CB -0.019 31.697 31.700 0.027 0.000 1.501 23 G N 3.328 112.119 108.800 -0.016 0.000 2.730 23 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 23 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 23 G C 0.085 174.977 174.900 -0.013 0.000 1.343 23 G CA -0.067 45.024 45.100 -0.016 0.000 0.826 23 G HN 0.564 nan 8.290 nan 0.000 0.582 24 N N -1.037 117.657 118.700 -0.011 0.000 2.997 24 N HA -0.149 4.591 4.740 -0.000 0.000 0.214 24 N C 1.552 177.059 175.510 -0.004 0.000 0.904 24 N CA 2.563 55.610 53.050 -0.006 0.000 1.021 24 N CB -1.229 37.256 38.487 -0.003 0.000 1.040 24 N HN 2.847 nan 8.380 nan 0.000 0.573 25 G N 0.475 109.269 108.800 -0.009 0.000 2.141 25 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.242 25 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.242 25 G C -0.068 174.830 174.900 -0.004 0.000 0.982 25 G CA 0.998 46.090 45.100 -0.013 0.000 0.662 25 G HN 0.526 nan 8.290 nan 0.000 0.527 26 K N -0.705 119.701 120.400 0.010 0.000 2.177 26 K HA 0.803 5.123 4.320 -0.000 0.000 0.238 26 K C -0.470 176.149 176.600 0.031 0.000 1.015 26 K CA -0.881 55.419 56.287 0.021 0.000 0.922 26 K CB 1.314 33.833 32.500 0.032 0.000 1.127 26 K HN 0.103 nan 8.250 nan 0.000 0.469 27 I N 1.077 121.667 120.570 0.033 0.000 2.595 27 I HA 0.132 4.302 4.170 -0.000 0.000 0.276 27 I C -0.878 175.255 176.117 0.027 0.000 1.109 27 I CA -0.430 60.885 61.300 0.026 0.000 1.084 27 I CB 1.569 39.568 38.000 -0.002 0.000 1.206 27 I HN 0.191 nan 8.210 nan 0.000 0.486 28 V N 5.695 125.630 119.914 0.035 0.000 2.834 28 V HA 0.505 4.625 4.120 -0.000 0.000 0.313 28 V C 0.131 176.136 176.094 -0.148 0.000 1.060 28 V CA -0.614 61.679 62.300 -0.011 0.000 0.989 28 V CB 2.478 34.339 31.823 0.063 0.000 1.041 28 V HN 0.404 nan 8.190 nan 0.000 0.459 29 I N 3.782 124.235 120.570 -0.195 0.000 2.537 29 I HA 0.363 4.533 4.170 -0.000 0.000 0.276 29 I C 0.790 176.727 176.117 -0.301 0.000 1.063 29 I CA -0.029 61.077 61.300 -0.325 0.000 1.144 29 I CB 0.654 38.387 38.000 -0.445 0.000 1.252 29 I HN 0.801 nan 8.210 nan 0.000 0.480 30 N N 3.848 122.267 118.700 -0.469 0.000 2.502 30 N HA -0.368 4.372 4.740 -0.000 0.000 0.217 30 N C 1.091 176.545 175.510 -0.093 0.000 0.320 30 N CA 2.683 55.531 53.050 -0.336 0.000 4.005 30 N CB -0.276 38.129 38.487 -0.136 0.000 0.857 30 N HN 0.650 nan 8.380 nan 0.000 0.254 31 Q N -0.034 119.746 119.800 -0.032 0.000 1.977 31 Q HA 0.404 4.744 4.340 -0.000 0.000 0.214 31 Q C -0.564 175.461 176.000 0.042 0.000 0.740 31 Q CA 0.168 55.994 55.803 0.039 0.000 0.893 31 Q CB 0.862 29.629 28.738 0.048 0.000 1.203 31 Q HN 0.484 nan 8.270 nan 0.000 0.436 32 R N -0.262 120.260 120.500 0.036 0.000 2.854 32 R HA 0.728 5.068 4.340 -0.000 0.000 0.271 32 R C -0.558 175.775 176.300 0.055 0.000 0.996 32 R CA -0.673 55.463 56.100 0.061 0.000 0.961 32 R CB 2.013 32.372 30.300 0.098 0.000 1.182 32 R HN 0.000 nan 8.270 nan 0.000 0.479 33 S N 1.433 117.174 115.700 0.068 0.000 2.614 33 S HA 0.026 4.496 4.470 -0.000 0.000 0.265 33 S C 1.204 175.867 174.600 0.105 0.000 1.303 33 S CA -0.644 57.596 58.200 0.067 0.000 1.000 33 S CB 0.799 64.034 63.200 0.058 0.000 0.935 33 S HN 0.558 nan 8.310 nan 0.000 0.551 34 L N 1.924 123.205 121.223 0.095 0.000 1.990 34 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 34 L C 1.956 178.949 176.870 0.205 0.000 1.072 34 L CA 1.988 56.915 54.840 0.144 0.000 0.755 34 L CB -1.068 41.020 42.059 0.047 0.000 0.889 34 L HN 0.790 nan 8.230 nan 0.000 0.432 35 E N -0.938 119.339 120.200 0.128 0.000 2.267 35 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 35 E C 2.111 178.789 176.600 0.131 0.000 0.998 35 E CA 1.345 57.817 56.400 0.119 0.000 0.830 35 E CB -0.135 29.608 29.700 0.072 0.000 0.751 35 E HN 0.706 nan 8.360 nan 0.000 0.491 36 Q N -0.875 119.009 119.800 0.140 0.000 2.163 36 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 36 Q C 1.454 177.540 176.000 0.143 0.000 0.954 36 Q CA 0.855 56.730 55.803 0.119 0.000 0.851 36 Q CB 0.010 28.811 28.738 0.105 0.000 0.928 36 Q HN 0.377 nan 8.270 nan 0.000 0.459 37 Y N -1.320 119.028 120.300 0.081 0.000 2.517 37 Y HA 0.013 4.563 4.550 -0.000 0.000 0.281 37 Y C 0.560 176.415 175.900 -0.075 0.000 1.125 37 Y CA 0.702 58.806 58.100 0.007 0.000 1.283 37 Y CB 0.624 39.104 38.460 0.034 0.000 1.042 37 Y HN -0.038 nan 8.280 nan 0.000 0.547 38 F N -1.921 118.109 119.950 0.133 0.000 2.880 38 F HA 0.295 4.822 4.527 -0.000 0.000 0.328 38 F C 1.952 177.774 175.800 0.036 0.000 1.146 38 F CA 0.118 58.167 58.000 0.081 0.000 1.135 38 F CB 0.116 39.188 39.000 0.120 0.000 1.151 38 F HN -0.069 nan 8.300 nan 0.000 0.523 39 G N 1.131 110.035 108.800 0.174 0.000 2.717 39 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.224 39 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.224 39 G C 1.515 176.461 174.900 0.076 0.000 1.088 39 G CA 1.666 46.827 45.100 0.102 0.000 0.734 39 G HN 0.346 nan 8.290 nan 0.000 0.616 40 R N -0.981 119.563 120.500 0.073 0.000 2.556 40 R HA 0.278 4.618 4.340 -0.000 0.000 0.276 40 R C -0.181 176.159 176.300 0.066 0.000 0.931 40 R CA -0.343 55.789 56.100 0.053 0.000 1.061 40 R CB -0.123 30.194 30.300 0.028 0.000 1.432 40 R HN 0.140 nan 8.270 nan 0.000 0.547 41 E N 2.104 122.368 120.200 0.106 0.000 2.341 41 E HA -0.017 4.333 4.350 -0.000 0.000 0.256 41 E C 0.725 177.392 176.600 0.113 0.000 1.125 41 E CA 0.594 57.076 56.400 0.136 0.000 0.939 41 E CB 0.617 30.475 29.700 0.264 0.000 0.991 41 E HN 0.326 nan 8.360 nan 0.000 0.458 42 T N 0.189 114.784 114.554 0.068 0.000 2.869 42 T HA -0.262 4.088 4.350 -0.000 0.000 0.270 42 T C 1.628 176.345 174.700 0.030 0.000 1.082 42 T CA 1.018 63.143 62.100 0.041 0.000 1.123 42 T CB -0.048 68.836 68.868 0.026 0.000 0.856 42 T HN 0.378 nan 8.240 nan 0.000 0.499 43 A N 1.207 124.053 122.820 0.045 0.000 2.239 43 A HA 0.203 4.523 4.320 -0.000 0.000 0.209 43 A C 2.313 179.859 177.584 -0.063 0.000 1.171 43 A CA 0.778 52.824 52.037 0.015 0.000 0.768 43 A CB -0.846 18.191 19.000 0.061 0.000 0.790 43 A HN 0.578 nan 8.150 nan 0.000 0.478 44 R N 0.450 120.906 120.500 -0.073 0.000 2.200 44 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 44 R C 1.988 178.161 176.300 -0.210 0.000 1.127 44 R CA 1.768 57.727 56.100 -0.234 0.000 0.989 44 R CB -0.430 29.838 30.300 -0.053 0.000 0.869 44 R HN 0.762 nan 8.270 nan 0.000 0.459 45 M N -0.659 118.878 119.600 -0.104 0.000 2.254 45 M HA -0.031 4.449 4.480 -0.000 0.000 0.265 45 M C 1.862 178.136 176.300 -0.044 0.000 1.066 45 M CA 1.570 56.835 55.300 -0.058 0.000 1.123 45 M CB -0.183 32.405 32.600 -0.021 0.000 1.388 45 M HN 0.032 nan 8.290 nan 0.000 0.425 46 V N -0.351 119.537 119.914 -0.042 0.000 2.871 46 V HA -0.032 4.088 4.120 -0.000 0.000 0.256 46 V C 2.371 178.497 176.094 0.053 0.000 1.082 46 V CA 0.961 63.292 62.300 0.052 0.000 1.105 46 V CB -1.234 30.624 31.823 0.058 0.000 0.713 46 V HN 0.505 nan 8.190 nan 0.000 0.473 47 V N 1.073 120.949 119.914 -0.063 0.000 2.867 47 V HA -0.112 4.008 4.120 -0.000 0.000 0.260 47 V C 2.329 178.392 176.094 -0.051 0.000 1.099 47 V CA 2.284 64.538 62.300 -0.076 0.000 1.122 47 V CB -1.162 30.546 31.823 -0.191 0.000 0.708 47 V HN 0.826 nan 8.190 nan 0.000 0.490 48 R N -0.777 119.693 120.500 -0.050 0.000 2.517 48 R HA 0.258 4.598 4.340 -0.000 0.000 0.265 48 R C 1.995 178.248 176.300 -0.077 0.000 0.921 48 R CA 0.426 56.490 56.100 -0.060 0.000 1.054 48 R CB -0.524 29.744 30.300 -0.053 0.000 1.340 48 R HN 0.513 nan 8.270 nan 0.000 0.551 49 Q N 2.449 122.215 119.800 -0.058 0.000 2.170 49 Q HA -0.001 4.339 4.340 -0.000 0.000 0.203 49 Q C -0.644 175.224 176.000 -0.221 0.000 0.976 49 Q CA 1.334 57.091 55.803 -0.076 0.000 0.858 49 Q CB -0.260 28.508 28.738 0.050 0.000 0.907 49 Q HN 0.294 nan 8.270 nan 0.000 0.433 50 P HA -0.000 nan 4.420 nan 0.000 0.255 50 P C 0.510 177.657 177.300 -0.255 0.000 1.248 50 P CA 0.466 63.278 63.100 -0.481 0.000 0.807 50 P CB 0.361 31.561 31.700 -0.833 0.000 1.150 51 L N -0.008 121.105 121.223 -0.183 0.000 2.269 51 L HA 0.114 4.454 4.340 -0.000 0.000 0.200 51 L C 2.508 179.321 176.870 -0.095 0.000 1.069 51 L CA 1.244 56.008 54.840 -0.127 0.000 0.804 51 L CB -0.951 41.038 42.059 -0.116 0.000 0.987 51 L HN -0.174 nan 8.230 nan 0.000 0.468 52 E N -0.131 120.017 120.200 -0.086 0.000 2.219 52 E HA -0.284 4.066 4.350 -0.000 0.000 0.198 52 E C 1.994 178.560 176.600 -0.055 0.000 0.998 52 E CA 1.149 57.513 56.400 -0.061 0.000 0.818 52 E CB -0.231 29.439 29.700 -0.051 0.000 0.741 52 E HN 0.221 nan 8.360 nan 0.000 0.477 53 L N 0.988 122.168 121.223 -0.073 0.000 1.943 53 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 53 L C 2.223 179.067 176.870 -0.043 0.000 1.074 53 L CA 1.748 56.551 54.840 -0.062 0.000 0.759 53 L CB -0.736 41.267 42.059 -0.092 0.000 0.888 53 L HN 0.115 nan 8.230 nan 0.000 0.433 54 V N -0.317 119.572 119.914 -0.042 0.000 3.488 54 V HA 0.001 4.121 4.120 -0.000 0.000 0.286 54 V C -0.048 176.042 176.094 -0.008 0.000 1.206 54 V CA 0.248 62.540 62.300 -0.014 0.000 1.238 54 V CB -2.572 29.252 31.823 0.001 0.000 1.004 54 V HN 0.805 nan 8.190 nan 0.000 0.445 55 D N -0.943 119.445 120.400 -0.020 0.000 3.003 55 D HA -0.382 4.258 4.640 -0.000 0.000 0.223 55 D C 0.470 176.756 176.300 -0.024 0.000 1.204 55 D CA 1.070 55.059 54.000 -0.017 0.000 0.828 55 D CB -1.051 39.746 40.800 -0.006 0.000 0.918 55 D HN 0.664 nan 8.370 nan 0.000 0.401 56 M N 1.153 120.728 119.600 -0.041 0.000 2.159 56 M HA -0.179 4.301 4.480 -0.000 0.000 0.263 56 M C 2.267 178.544 176.300 -0.038 0.000 1.063 56 M CA 1.684 56.950 55.300 -0.056 0.000 1.110 56 M CB -0.151 32.411 32.600 -0.063 0.000 1.374 56 M HN 0.324 nan 8.290 nan 0.000 0.411 57 V N 1.027 120.926 119.914 -0.025 0.000 2.311 57 V HA -0.299 3.821 4.120 -0.000 0.000 0.256 57 V C 1.622 177.708 176.094 -0.012 0.000 1.077 57 V CA 2.455 64.746 62.300 -0.016 0.000 1.067 57 V CB -0.383 31.433 31.823 -0.011 0.000 0.659 57 V HN 0.646 nan 8.190 nan 0.000 0.451 58 E N -1.684 118.510 120.200 -0.010 0.000 2.562 58 E HA 0.112 4.462 4.350 -0.000 0.000 0.214 58 E C 1.696 178.292 176.600 -0.007 0.000 0.979 58 E CA 0.020 56.417 56.400 -0.006 0.000 1.002 58 E CB 0.668 30.368 29.700 0.001 0.000 1.048 58 E HN 0.595 nan 8.360 nan 0.000 0.488 59 K N 0.024 120.413 120.400 -0.018 0.000 2.329 59 K HA 0.189 4.509 4.320 -0.000 0.000 0.198 59 K C 0.137 176.684 176.600 -0.090 0.000 1.085 59 K CA 0.297 56.569 56.287 -0.025 0.000 0.961 59 K CB 0.704 33.203 32.500 -0.002 0.000 0.971 59 K HN -0.090 nan 8.250 nan 0.000 0.502 60 L N 0.317 121.473 121.223 -0.110 0.000 2.309 60 L HA 0.402 4.742 4.340 -0.000 0.000 0.261 60 L C -1.164 175.668 176.870 -0.065 0.000 1.021 60 L CA -0.726 54.031 54.840 -0.138 0.000 0.823 60 L CB 1.935 43.862 42.059 -0.219 0.000 1.366 60 L HN -0.074 nan 8.230 nan 0.000 0.423 61 D N 0.451 120.829 120.400 -0.037 0.000 2.803 61 D HA 0.641 5.281 4.640 -0.000 0.000 0.218 61 D C -1.939 174.387 176.300 0.043 0.000 1.245 61 D CA -0.231 53.770 54.000 0.001 0.000 0.821 61 D CB 1.778 42.579 40.800 0.003 0.000 1.626 61 D HN 0.225 nan 8.370 nan 0.000 0.487 62 L N 3.020 124.285 121.223 0.070 0.000 2.381 62 L HA 0.607 4.947 4.340 -0.000 0.000 0.268 62 L C -1.525 175.464 176.870 0.198 0.000 0.997 62 L CA -0.777 54.133 54.840 0.116 0.000 0.818 62 L CB 1.912 44.002 42.059 0.051 0.000 1.310 62 L HN 0.499 nan 8.230 nan 0.000 0.416 63 Y N 4.088 124.436 120.300 0.080 0.000 2.317 63 Y HA 0.618 5.168 4.550 -0.000 0.000 0.329 63 Y C -1.260 174.729 175.900 0.147 0.000 1.101 63 Y CA -0.678 57.486 58.100 0.106 0.000 1.228 63 Y CB 0.937 39.462 38.460 0.108 0.000 1.123 63 Y HN 0.462 nan 8.280 nan 0.000 0.457 64 I N 5.056 125.535 120.570 -0.151 0.000 2.385 64 I HA 0.473 4.643 4.170 -0.000 0.000 0.294 64 I C 0.320 176.282 176.117 -0.260 0.000 0.988 64 I CA -0.054 61.160 61.300 -0.144 0.000 1.265 64 I CB 1.824 39.740 38.000 -0.140 0.000 1.388 64 I HN 0.662 nan 8.210 nan 0.000 0.480 65 T N 3.362 117.849 114.554 -0.113 0.000 2.916 65 T HA 0.925 5.275 4.350 -0.000 0.000 0.292 65 T C -0.663 173.999 174.700 -0.063 0.000 1.064 65 T CA -0.722 61.320 62.100 -0.097 0.000 1.011 65 T CB 1.673 70.553 68.868 0.021 0.000 1.152 65 T HN 0.231 nan 8.240 nan 0.000 0.510 66 V N 0.893 120.779 119.914 -0.046 0.000 3.007 66 V HA 0.677 4.797 4.120 -0.000 0.000 0.311 66 V C 0.418 176.522 176.094 0.016 0.000 1.120 66 V CA -0.941 61.346 62.300 -0.022 0.000 0.980 66 V CB 2.033 33.833 31.823 -0.039 0.000 1.033 66 V HN 1.131 nan 8.190 nan 0.000 0.429 67 K N 0.955 121.370 120.400 0.025 0.000 2.589 67 K HA 0.339 4.659 4.320 -0.000 0.000 0.218 67 K C 0.556 177.173 176.600 0.028 0.000 1.468 67 K CA 0.661 56.966 56.287 0.029 0.000 1.002 67 K CB 1.310 33.828 32.500 0.030 0.000 1.200 67 K HN 0.960 nan 8.250 nan 0.000 0.614 68 G N 0.212 109.030 108.800 0.030 0.000 4.040 68 G HA2 0.346 4.306 3.960 -0.000 0.000 0.328 68 G HA3 0.346 4.306 3.960 -0.000 0.000 0.328 68 G C 0.681 175.601 174.900 0.035 0.000 1.503 68 G CA -0.124 44.992 45.100 0.027 0.000 0.909 68 G HN 0.203 nan 8.290 nan 0.000 0.495 69 G N 1.976 110.804 108.800 0.047 0.000 2.843 69 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.232 69 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.232 69 G C 1.664 176.589 174.900 0.041 0.000 1.186 69 G CA 1.259 46.405 45.100 0.077 0.000 0.766 69 G HN 2.014 nan 8.290 nan 0.000 0.647 70 G N 0.657 109.452 108.800 -0.008 0.000 2.412 70 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.297 70 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.297 70 G C 1.032 175.935 174.900 0.004 0.000 0.965 70 G CA 0.760 45.856 45.100 -0.007 0.000 1.134 70 G HN 1.438 nan 8.290 nan 0.000 0.511 71 I N -0.557 119.976 120.570 -0.061 0.000 2.300 71 I HA -0.243 3.927 4.170 -0.000 0.000 0.252 71 I C 2.248 178.448 176.117 0.138 0.000 1.119 71 I CA 2.802 64.058 61.300 -0.074 0.000 1.384 71 I CB -1.873 35.913 38.000 -0.356 0.000 1.062 71 I HN 0.711 nan 8.210 nan 0.000 0.426 72 S N 0.699 116.449 115.700 0.083 0.000 2.481 72 S HA 0.105 4.575 4.470 -0.000 0.000 0.231 72 S C 1.994 176.645 174.600 0.085 0.000 0.996 72 S CA 0.525 58.781 58.200 0.093 0.000 0.942 72 S CB -0.820 62.408 63.200 0.047 0.000 0.768 72 S HN 0.614 nan 8.310 nan 0.000 0.520 73 G N 0.582 109.429 108.800 0.078 0.000 2.559 73 G HA2 0.023 3.982 3.960 -0.000 0.000 0.209 73 G HA3 0.023 3.982 3.960 -0.000 0.000 0.209 73 G C 1.347 176.308 174.900 0.101 0.000 1.151 73 G CA 0.277 45.419 45.100 0.069 0.000 0.824 73 G HN 0.492 nan 8.290 nan 0.000 0.543 74 Q N 0.256 120.142 119.800 0.143 0.000 2.152 74 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 74 Q C 2.746 178.894 176.000 0.247 0.000 0.985 74 Q CA 1.529 57.451 55.803 0.200 0.000 0.863 74 Q CB -0.270 28.618 28.738 0.251 0.000 0.904 74 Q HN 0.420 nan 8.270 nan 0.000 0.422 75 A N -0.379 122.614 122.820 0.289 0.000 2.032 75 A HA -0.146 4.174 4.320 -0.000 0.000 0.221 75 A C 1.953 179.565 177.584 0.046 0.000 1.165 75 A CA 1.815 53.931 52.037 0.133 0.000 0.645 75 A CB -0.575 18.513 19.000 0.146 0.000 0.807 75 A HN 0.567 nan 8.150 nan 0.000 0.453 76 G N -2.175 106.660 108.800 0.058 0.000 2.781 76 G HA2 0.327 4.287 3.960 -0.000 0.000 0.208 76 G HA3 0.327 4.287 3.960 -0.000 0.000 0.208 76 G C 1.507 176.439 174.900 0.052 0.000 1.099 76 G CA 0.904 46.023 45.100 0.032 0.000 0.776 76 G HN 0.658 nan 8.290 nan 0.000 0.532 77 A N 1.291 124.150 122.820 0.065 0.000 1.908 77 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 77 A C 2.241 179.861 177.584 0.059 0.000 1.181 77 A CA 1.582 53.660 52.037 0.068 0.000 0.627 77 A CB -0.394 18.643 19.000 0.062 0.000 0.818 77 A HN 0.400 nan 8.150 nan 0.000 0.445 78 I N -0.328 120.269 120.570 0.046 0.000 2.423 78 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 78 I C 2.301 178.437 176.117 0.033 0.000 1.151 78 I CA 1.520 62.829 61.300 0.015 0.000 1.421 78 I CB -0.390 37.617 38.000 0.012 0.000 1.079 78 I HN 0.370 nan 8.210 nan 0.000 0.431 79 R N -0.813 119.735 120.500 0.080 0.000 2.070 79 R HA -0.253 4.087 4.340 -0.000 0.000 0.232 79 R C 2.521 178.920 176.300 0.164 0.000 1.138 79 R CA 1.938 58.126 56.100 0.147 0.000 0.936 79 R CB -0.503 29.865 30.300 0.114 0.000 0.839 79 R HN 0.502 nan 8.270 nan 0.000 0.429 80 H N -0.441 118.648 119.070 0.031 0.000 2.389 80 H HA 0.029 4.585 4.556 -0.000 0.000 0.299 80 H C 1.760 177.080 175.328 -0.013 0.000 1.081 80 H CA 1.832 57.890 56.048 0.016 0.000 1.345 80 H CB -0.637 29.128 29.762 0.005 0.000 1.393 80 H HN 0.371 nan 8.280 nan 0.000 0.520 81 G N 0.717 109.456 108.800 -0.102 0.000 2.553 81 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 81 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 81 G C 1.763 176.552 174.900 -0.184 0.000 1.195 81 G CA 1.204 46.178 45.100 -0.210 0.000 0.779 81 G HN 0.482 nan 8.290 nan 0.000 0.577 82 I N 0.516 121.029 120.570 -0.095 0.000 2.439 82 I HA -0.019 4.151 4.170 -0.000 0.000 0.251 82 I C 2.867 178.950 176.117 -0.057 0.000 1.139 82 I CA 1.454 62.708 61.300 -0.076 0.000 1.438 82 I CB -0.359 37.611 38.000 -0.051 0.000 1.085 82 I HN 0.131 nan 8.210 nan 0.000 0.427 83 T N 0.836 115.380 114.554 -0.017 0.000 2.653 83 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 83 T C 2.084 176.758 174.700 -0.043 0.000 1.035 83 T CA 1.524 63.625 62.100 0.001 0.000 1.154 83 T CB -0.154 68.766 68.868 0.086 0.000 0.862 83 T HN 0.234 nan 8.240 nan 0.000 0.441 84 R N 1.037 121.467 120.500 -0.117 0.000 2.083 84 R HA 0.038 4.378 4.340 -0.000 0.000 0.237 84 R C 2.694 178.977 176.300 -0.029 0.000 1.137 84 R CA 1.557 57.597 56.100 -0.101 0.000 0.951 84 R CB -1.385 28.804 30.300 -0.185 0.000 0.851 84 R HN 0.489 nan 8.270 nan 0.000 0.434 85 A N 1.341 124.136 122.820 -0.042 0.000 1.865 85 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 85 A C 2.467 180.049 177.584 -0.003 0.000 1.191 85 A CA 1.400 53.455 52.037 0.030 0.000 0.623 85 A CB -0.760 18.238 19.000 -0.004 0.000 0.826 85 A HN 0.227 nan 8.150 nan 0.000 0.444 86 L N -1.383 119.809 121.223 -0.052 0.000 2.127 86 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 86 L C 2.803 179.658 176.870 -0.024 0.000 1.089 86 L CA 1.504 56.311 54.840 -0.054 0.000 0.757 86 L CB -0.421 41.608 42.059 -0.049 0.000 0.899 86 L HN 0.433 nan 8.230 nan 0.000 0.434 87 M N -1.037 118.563 119.600 -0.000 0.000 2.374 87 M HA -0.206 4.274 4.480 -0.000 0.000 0.264 87 M C 2.024 178.347 176.300 0.037 0.000 1.067 87 M CA 1.495 56.804 55.300 0.015 0.000 1.103 87 M CB -0.032 32.582 32.600 0.023 0.000 1.402 87 M HN 0.219 nan 8.290 nan 0.000 0.444 88 E N -1.237 119.012 120.200 0.082 0.000 2.364 88 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 88 E C 1.627 178.296 176.600 0.116 0.000 0.990 88 E CA 0.103 56.597 56.400 0.156 0.000 0.886 88 E CB 0.240 30.125 29.700 0.308 0.000 0.866 88 E HN 0.521 nan 8.360 nan 0.000 0.493 89 Y N 0.799 120.896 120.300 -0.338 0.000 2.163 89 Y HA -0.099 4.451 4.550 -0.000 0.000 0.288 89 Y C 0.380 176.156 175.900 -0.207 0.000 1.136 89 Y CA 1.341 59.102 58.100 -0.565 0.000 1.147 89 Y CB 0.615 38.512 38.460 -0.939 0.000 0.987 89 Y HN -0.135 nan 8.280 nan 0.000 0.509 90 D N -0.301 119.961 120.400 -0.229 0.000 2.479 90 D HA 0.110 4.750 4.640 -0.000 0.000 0.246 90 D C 0.098 176.337 176.300 -0.102 0.000 1.336 90 D CA -0.191 53.670 54.000 -0.232 0.000 0.967 90 D CB 1.074 41.759 40.800 -0.192 0.000 1.275 90 D HN 0.197 nan 8.370 nan 0.000 0.577 91 E N 1.222 121.372 120.200 -0.083 0.000 2.265 91 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 91 E C 1.501 178.080 176.600 -0.035 0.000 0.996 91 E CA 0.408 56.783 56.400 -0.042 0.000 0.832 91 E CB 0.010 29.691 29.700 -0.031 0.000 0.756 91 E HN 0.373 nan 8.360 nan 0.000 0.491 92 S N 1.148 116.819 115.700 -0.049 0.000 2.382 92 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 92 S C 1.871 176.455 174.600 -0.028 0.000 1.027 92 S CA 1.017 59.194 58.200 -0.038 0.000 0.991 92 S CB -0.115 63.057 63.200 -0.047 0.000 0.823 92 S HN 0.267 nan 8.310 nan 0.000 0.469 93 L N 0.473 121.677 121.223 -0.031 0.000 2.622 93 L HA 0.303 4.643 4.340 -0.000 0.000 0.233 93 L C 1.904 178.768 176.870 -0.011 0.000 1.156 93 L CA 0.878 55.703 54.840 -0.025 0.000 0.866 93 L CB -0.854 41.185 42.059 -0.034 0.000 0.980 93 L HN 0.076 nan 8.230 nan 0.000 0.448 94 R N 0.521 121.018 120.500 -0.004 0.000 2.096 94 R HA -0.132 4.208 4.340 -0.000 0.000 0.240 94 R C 2.317 178.627 176.300 0.017 0.000 1.139 94 R CA 1.677 57.783 56.100 0.011 0.000 0.952 94 R CB -0.706 29.599 30.300 0.010 0.000 0.854 94 R HN 0.525 nan 8.270 nan 0.000 0.436 95 S N 0.821 116.526 115.700 0.010 0.000 2.365 95 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 95 S C 1.713 176.324 174.600 0.019 0.000 1.039 95 S CA 1.267 59.475 58.200 0.013 0.000 1.033 95 S CB -0.180 63.023 63.200 0.005 0.000 0.887 95 S HN 0.332 nan 8.310 nan 0.000 0.447 96 E N 1.261 121.467 120.200 0.011 0.000 2.007 96 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 96 E C 2.256 178.884 176.600 0.046 0.000 0.999 96 E CA 0.873 57.281 56.400 0.012 0.000 0.811 96 E CB -0.593 29.095 29.700 -0.021 0.000 0.762 96 E HN 0.428 nan 8.360 nan 0.000 0.450 97 L N 0.574 121.823 121.223 0.043 0.000 2.043 97 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 97 L C 2.792 179.747 176.870 0.142 0.000 1.075 97 L CA 1.360 56.264 54.840 0.107 0.000 0.752 97 L CB -0.390 41.712 42.059 0.073 0.000 0.891 97 L HN 0.059 nan 8.230 nan 0.000 0.432 98 R N 0.710 121.260 120.500 0.084 0.000 2.061 98 R HA -0.165 4.175 4.340 -0.000 0.000 0.230 98 R C 2.257 178.593 176.300 0.060 0.000 1.140 98 R CA 1.621 57.760 56.100 0.065 0.000 0.940 98 R CB -0.337 29.989 30.300 0.043 0.000 0.839 98 R HN 0.061 nan 8.270 nan 0.000 0.429 99 K N -0.980 119.452 120.400 0.054 0.000 2.228 99 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 99 K C 1.053 177.693 176.600 0.067 0.000 1.045 99 K CA 1.541 57.857 56.287 0.049 0.000 0.931 99 K CB -0.062 32.460 32.500 0.037 0.000 0.727 99 K HN 0.360 nan 8.250 nan 0.000 0.458 100 A N -1.393 121.497 122.820 0.117 0.000 2.431 100 A HA 0.339 4.659 4.320 -0.000 0.000 0.239 100 A C 1.178 178.825 177.584 0.104 0.000 1.230 100 A CA 0.601 52.731 52.037 0.155 0.000 0.928 100 A CB 0.495 19.670 19.000 0.292 0.000 1.006 100 A HN 0.398 nan 8.150 nan 0.000 0.520 101 G N -0.997 107.851 108.800 0.081 0.000 2.241 101 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.244 101 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.244 101 G C 0.781 175.675 174.900 -0.010 0.000 0.998 101 G CA 0.460 45.554 45.100 -0.010 0.000 0.621 101 G HN 0.403 nan 8.290 nan 0.000 0.519 102 F N 0.698 120.651 119.950 0.004 0.000 2.236 102 F HA -0.035 4.492 4.527 0.000 0.000 0.302 102 F C 2.670 178.487 175.800 0.029 0.000 1.073 102 F CA 1.806 59.812 58.000 0.010 0.000 1.336 102 F CB -0.380 38.622 39.000 0.004 0.000 1.040 102 F HN 0.203 nan 8.300 nan 0.000 0.507 103 V N 0.017 120.046 119.914 0.192 0.000 2.913 103 V HA -0.122 3.998 4.120 -0.000 0.000 0.260 103 V C 1.259 177.413 176.094 0.100 0.000 1.098 103 V CA 1.328 63.714 62.300 0.142 0.000 1.121 103 V CB -0.890 30.994 31.823 0.102 0.000 0.714 103 V HN 0.419 nan 8.190 nan 0.000 0.487 104 T N 0.270 114.845 114.554 0.037 0.000 2.899 104 T HA 0.379 4.729 4.350 -0.000 0.000 0.295 104 T C -0.077 174.561 174.700 -0.103 0.000 1.033 104 T CA -0.564 61.517 62.100 -0.031 0.000 1.084 104 T CB 1.480 70.321 68.868 -0.046 0.000 0.979 104 T HN 0.367 nan 8.240 nan 0.000 0.532 105 R N 1.246 121.634 120.500 -0.187 0.000 2.673 105 R HA 0.162 4.502 4.340 -0.000 0.000 0.281 105 R C -1.259 174.944 176.300 -0.161 0.000 0.991 105 R CA -0.580 55.365 56.100 -0.257 0.000 0.896 105 R CB 1.528 31.461 30.300 -0.612 0.000 1.201 105 R HN 0.845 nan 8.270 nan 0.000 0.457 106 D N 3.381 123.709 120.400 -0.120 0.000 2.659 106 D HA -0.030 4.610 4.640 -0.000 0.000 0.264 106 D C 0.341 176.602 176.300 -0.065 0.000 1.329 106 D CA 0.834 54.788 54.000 -0.076 0.000 0.963 106 D CB 0.577 41.342 40.800 -0.059 0.000 1.136 106 D HN 0.586 nan 8.370 nan 0.000 0.554 107 A N 3.352 126.141 122.820 -0.053 0.000 2.710 107 A HA 0.068 4.388 4.320 -0.000 0.000 0.212 107 A C 0.881 178.447 177.584 -0.030 0.000 1.358 107 A CA -0.323 51.690 52.037 -0.040 0.000 1.048 107 A CB 0.646 19.619 19.000 -0.044 0.000 1.345 107 A HN 0.296 nan 8.150 nan 0.000 0.583 108 R N 1.704 122.187 120.500 -0.029 0.000 2.275 108 R HA 0.511 4.851 4.340 -0.000 0.000 0.326 108 R C -0.587 175.700 176.300 -0.021 0.000 0.973 108 R CA -0.070 56.016 56.100 -0.024 0.000 0.854 108 R CB 0.241 30.526 30.300 -0.025 0.000 1.156 108 R HN 0.479 nan 8.270 nan 0.000 0.487 109 Q N 1.986 121.775 119.800 -0.017 0.000 2.260 109 Q HA 0.341 4.681 4.340 -0.000 0.000 0.238 109 Q C -0.509 175.482 176.000 -0.015 0.000 0.948 109 Q CA -0.950 54.843 55.803 -0.015 0.000 0.895 109 Q CB 2.093 30.823 28.738 -0.013 0.000 1.218 109 Q HN 0.331 nan 8.270 nan 0.000 0.470 110 V N 2.537 122.443 119.914 -0.015 0.000 2.184 110 V HA 0.018 4.138 4.120 -0.000 0.000 0.262 110 V C 0.230 176.315 176.094 -0.014 0.000 1.209 110 V CA -0.087 62.205 62.300 -0.015 0.000 1.070 110 V CB -1.066 30.748 31.823 -0.015 0.000 1.244 110 V HN 0.990 nan 8.190 nan 0.000 0.477 111 E N 1.265 121.457 120.200 -0.013 0.000 2.450 111 E HA -0.342 4.008 4.350 -0.000 0.000 0.244 111 E C 0.433 177.026 176.600 -0.012 0.000 1.226 111 E CA 0.899 57.291 56.400 -0.012 0.000 0.720 111 E CB -1.181 28.511 29.700 -0.013 0.000 1.254 111 E HN 0.815 nan 8.360 nan 0.000 0.399 112 R N 1.949 122.442 120.500 -0.012 0.000 2.840 112 R HA 0.109 4.449 4.340 -0.000 0.000 0.282 112 R C 0.268 176.562 176.300 -0.010 0.000 1.133 112 R CA 0.093 56.187 56.100 -0.011 0.000 1.208 112 R CB 0.194 30.487 30.300 -0.011 0.000 1.160 112 R HN 0.298 nan 8.270 nan 0.000 0.576 113 K N 0.615 121.009 120.400 -0.009 0.000 2.513 113 K HA -0.158 4.162 4.320 -0.000 0.000 0.275 113 K C -0.556 176.039 176.600 -0.007 0.000 1.025 113 K CA 0.942 57.224 56.287 -0.008 0.000 1.125 113 K CB 0.157 32.653 32.500 -0.008 0.000 0.843 113 K HN 0.751 nan 8.250 nan 0.000 0.486 114 K N 2.372 122.769 120.400 -0.006 0.000 2.550 114 K HA 0.053 4.372 4.320 -0.000 0.000 0.205 114 K C 1.168 177.766 176.600 -0.004 0.000 1.429 114 K CA 0.006 56.291 56.287 -0.005 0.000 0.997 114 K CB 0.693 33.191 32.500 -0.005 0.000 1.328 114 K HN 0.371 nan 8.250 nan 0.000 0.546 115 V N -0.771 119.141 119.914 -0.004 0.000 3.371 115 V HA 0.244 4.364 4.120 -0.000 0.000 0.246 115 V C 1.152 177.243 176.094 -0.004 0.000 1.303 115 V CA 1.151 63.449 62.300 -0.003 0.000 1.156 115 V CB 1.437 33.258 31.823 -0.003 0.000 0.929 115 V HN 0.545 nan 8.190 nan 0.000 0.459 116 G N -0.332 108.465 108.800 -0.005 0.000 3.724 116 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.212 116 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.212 116 G C 0.070 174.966 174.900 -0.007 0.000 0.928 116 G CA -0.523 44.574 45.100 -0.005 0.000 0.879 116 G HN 0.232 nan 8.290 nan 0.000 0.424 117 L N 4.607 125.825 121.223 -0.008 0.000 2.485 117 L HA 0.189 4.529 4.340 -0.000 0.000 0.279 117 L C 2.405 179.268 176.870 -0.012 0.000 1.124 117 L CA -0.792 54.041 54.840 -0.010 0.000 0.888 117 L CB 0.683 42.735 42.059 -0.012 0.000 1.217 117 L HN 0.348 nan 8.230 nan 0.000 0.464 118 R N 2.380 122.873 120.500 -0.012 0.000 2.265 118 R HA -0.222 4.118 4.340 -0.000 0.000 0.256 118 R C -0.172 176.120 176.300 -0.013 0.000 1.120 118 R CA 1.578 57.671 56.100 -0.012 0.000 0.956 118 R CB -0.894 29.398 30.300 -0.013 0.000 0.925 118 R HN 0.402 nan 8.270 nan 0.000 0.448 119 K N 0.201 120.591 120.400 -0.016 0.000 2.376 119 K HA 0.572 4.892 4.320 -0.000 0.000 0.257 119 K C -0.319 176.270 176.600 -0.018 0.000 0.939 119 K CA -0.060 56.217 56.287 -0.017 0.000 0.809 119 K CB 2.208 34.696 32.500 -0.020 0.000 1.121 119 K HN 0.273 nan 8.250 nan 0.000 0.425 120 A N 2.154 124.965 122.820 -0.016 0.000 2.603 120 A HA 0.139 4.459 4.320 -0.000 0.000 0.277 120 A C 1.538 179.114 177.584 -0.014 0.000 1.158 120 A CA -0.082 51.946 52.037 -0.014 0.000 0.962 120 A CB 0.133 19.127 19.000 -0.011 0.000 1.189 120 A HN 0.654 nan 8.150 nan 0.000 0.552 121 R N 1.000 121.491 120.500 -0.015 0.000 2.103 121 R HA 0.073 4.413 4.340 -0.000 0.000 0.212 121 R C 0.813 177.102 176.300 -0.018 0.000 1.107 121 R CA 0.240 56.332 56.100 -0.014 0.000 1.025 121 R CB -0.135 30.158 30.300 -0.012 0.000 0.929 121 R HN 0.518 nan 8.270 nan 0.000 0.456 122 R N 2.416 122.902 120.500 -0.024 0.000 2.488 122 R HA 0.007 4.347 4.340 -0.000 0.000 0.317 122 R C -0.883 175.390 176.300 -0.044 0.000 0.941 122 R CA 0.190 56.269 56.100 -0.034 0.000 1.076 122 R CB 0.143 30.421 30.300 -0.037 0.000 0.917 122 R HN 0.092 nan 8.270 nan 0.000 0.407 123 R N 3.720 124.194 120.500 -0.044 0.000 2.582 123 R HA 0.193 4.533 4.340 -0.000 0.000 0.271 123 R C -1.835 174.402 176.300 -0.105 0.000 1.078 123 R CA -1.672 54.400 56.100 -0.047 0.000 1.127 123 R CB 0.117 30.407 30.300 -0.016 0.000 1.038 123 R HN 0.549 nan 8.270 nan 0.000 0.500 124 P HA -0.122 nan 4.420 nan 0.000 0.263 124 P C -0.879 176.062 177.300 -0.598 0.000 1.175 124 P CA 0.540 63.475 63.100 -0.275 0.000 0.761 124 P CB 0.499 32.148 31.700 -0.084 0.000 0.794 125 Q N 1.771 120.902 119.800 -1.114 0.000 2.377 125 Q HA 0.566 4.906 4.340 -0.000 0.000 0.279 125 Q C -1.561 173.776 176.000 -1.105 0.000 1.049 125 Q CA -0.525 54.728 55.803 -0.917 0.000 0.825 125 Q CB 1.552 30.062 28.738 -0.380 0.000 1.401 125 Q HN 0.349 nan 8.270 nan 0.000 0.404 126 F N -0.574 119.375 119.950 -0.001 0.000 2.726 126 F HA 0.440 4.967 4.527 -0.000 0.000 0.324 126 F C 0.064 175.863 175.800 -0.001 0.000 1.140 126 F CA -0.857 57.143 58.000 -0.001 0.000 0.964 126 F CB 2.006 41.006 39.000 -0.001 0.000 1.399 126 F HN 0.354 nan 8.300 nan 0.000 0.491 127 S N 1.469 117.295 115.700 0.211 0.000 2.130 127 S HA 0.499 4.969 4.470 -0.000 0.000 0.165 127 S C -1.157 173.505 174.600 0.104 0.000 1.677 127 S CA -0.411 57.867 58.200 0.130 0.000 1.227 127 S CB -0.423 62.822 63.200 0.074 0.000 1.115 127 S HN 0.666 nan 8.310 nan 0.000 0.452 128 K N 1.777 122.236 120.400 0.098 0.000 7.265 128 K HA -0.204 4.116 4.320 -0.000 0.000 0.656 128 K C -0.494 176.071 176.600 -0.059 0.000 2.578 128 K CA 1.150 57.435 56.287 -0.004 0.000 1.945 128 K CB -0.299 32.201 32.500 -0.001 0.000 2.193 128 K HN 0.876 nan 8.250 nan 0.000 0.248 129 R N 0.000 120.391 120.500 -0.182 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 55.938 56.100 -0.270 0.000 0.921 129 R CB 0.000 29.858 30.300 -0.736 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535