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_I 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 0.000 175.307 175.510 -0.338 0.000 1.280 3 N CA 0.000 52.911 53.050 -0.231 0.000 0.885 3 N CB 0.000 38.368 38.487 -0.199 0.000 1.341 4 Q N -0.264 119.292 119.800 -0.406 0.000 2.482 4 Q HA 0.362 4.702 4.340 -0.000 0.000 0.286 4 Q C -1.525 174.241 176.000 -0.389 0.000 1.007 4 Q CA -0.298 55.259 55.803 -0.410 0.000 0.801 4 Q CB 1.986 30.564 28.738 -0.266 0.000 1.455 4 Q HN 0.627 nan 8.270 nan 0.000 0.398 5 Y N 0.835 121.214 120.300 0.131 0.000 2.478 5 Y HA 0.353 4.903 4.550 -0.000 0.000 0.329 5 Y C -0.332 175.712 175.900 0.240 0.000 0.967 5 Y CA -0.815 57.367 58.100 0.137 0.000 1.255 5 Y CB 0.924 39.409 38.460 0.041 0.000 1.103 5 Y HN 0.512 nan 8.280 nan 0.000 0.497 6 Y N 2.105 122.575 120.300 0.284 0.000 2.307 6 Y HA 0.763 5.313 4.550 -0.000 0.000 0.324 6 Y C 0.218 176.174 175.900 0.092 0.000 1.238 6 Y CA -0.660 57.580 58.100 0.233 0.000 1.280 6 Y CB 1.504 40.134 38.460 0.283 0.000 1.248 6 Y HN 0.632 nan 8.280 nan 0.000 0.508 7 G N 2.878 110.982 108.800 -1.159 0.000 2.711 7 G HA2 0.344 4.304 3.960 -0.000 0.000 0.288 7 G HA3 0.344 4.304 3.960 -0.000 0.000 0.288 7 G C -0.318 173.843 174.900 -1.232 0.000 1.451 7 G CA -0.323 44.218 45.100 -0.931 0.000 1.186 7 G HN 0.697 nan 8.290 nan 0.000 0.560 8 T N 1.337 115.415 114.554 -0.793 0.000 2.508 8 T HA 0.337 4.687 4.350 -0.000 0.000 0.249 8 T C 1.520 176.111 174.700 -0.182 0.000 1.173 8 T CA 1.446 63.369 62.100 -0.295 0.000 1.275 8 T CB -0.867 68.007 68.868 0.010 0.000 0.883 8 T HN 2.167 nan 8.240 nan 0.000 0.394 9 G N 2.747 111.509 108.800 -0.063 0.000 3.138 9 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.685 9 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.685 9 G C -0.427 174.572 174.900 0.165 0.000 0.995 9 G CA -0.160 45.016 45.100 0.127 0.000 0.849 9 G HN 0.872 nan 8.290 nan 0.000 0.537 10 R N 0.587 121.217 120.500 0.217 0.000 2.643 10 R HA 0.849 5.189 4.340 -0.000 0.000 0.269 10 R C -0.912 175.359 176.300 -0.047 0.000 1.037 10 R CA -1.452 54.679 56.100 0.052 0.000 0.894 10 R CB 1.725 32.044 30.300 0.033 0.000 1.238 10 R HN 0.786 nan 8.270 nan 0.000 0.459 11 R N 2.206 122.673 120.500 -0.054 0.000 2.575 11 R HA 0.225 4.565 4.340 -0.000 0.000 0.292 11 R C -1.459 174.802 176.300 -0.064 0.000 1.246 11 R CA -0.514 55.533 56.100 -0.089 0.000 0.973 11 R CB 0.739 30.981 30.300 -0.096 0.000 1.187 11 R HN 0.820 nan 8.270 nan 0.000 0.478 12 K N 4.225 124.590 120.400 -0.058 0.000 5.829 12 K HA -0.246 4.074 4.320 -0.000 0.000 0.459 12 K C -0.228 176.351 176.600 -0.035 0.000 1.139 12 K CA 1.182 57.442 56.287 -0.045 0.000 1.349 12 K CB -1.123 31.347 32.500 -0.050 0.000 1.801 12 K HN 1.089 nan 8.250 nan 0.000 0.385 13 S N 0.678 116.363 115.700 -0.024 0.000 2.616 13 S HA -0.245 4.225 4.470 -0.000 0.000 0.254 13 S C -0.048 174.546 174.600 -0.010 0.000 1.299 13 S CA 2.000 60.192 58.200 -0.014 0.000 1.553 13 S CB -0.721 62.471 63.200 -0.014 0.000 1.999 13 S HN 0.764 nan 8.310 nan 0.000 0.677 14 S N 2.034 117.723 115.700 -0.018 0.000 2.411 14 S HA 0.689 5.159 4.470 -0.000 0.000 0.294 14 S C -0.067 174.533 174.600 -0.001 0.000 1.115 14 S CA 0.140 58.333 58.200 -0.011 0.000 1.071 14 S CB 1.250 64.430 63.200 -0.033 0.000 0.967 14 S HN 0.853 nan 8.310 nan 0.000 0.488 15 A N 3.160 125.987 122.820 0.012 0.000 2.260 15 A HA 0.747 5.067 4.320 -0.000 0.000 0.308 15 A C 0.076 177.670 177.584 0.016 0.000 1.254 15 A CA -0.747 51.301 52.037 0.019 0.000 0.874 15 A CB 0.473 19.488 19.000 0.025 0.000 1.153 15 A HN 0.902 nan 8.150 nan 0.000 0.527 16 A N 4.040 126.864 122.820 0.007 0.000 2.409 16 A HA 0.588 4.908 4.320 -0.000 0.000 0.300 16 A C 0.190 177.730 177.584 -0.073 0.000 1.273 16 A CA -0.802 51.226 52.037 -0.016 0.000 0.774 16 A CB 0.270 19.273 19.000 0.005 0.000 1.144 16 A HN 0.966 nan 8.150 nan 0.000 0.472 17 R N 1.389 121.835 120.500 -0.090 0.000 2.308 17 R HA 0.658 4.998 4.340 -0.000 0.000 0.305 17 R C -1.073 175.025 176.300 -0.337 0.000 1.053 17 R CA -0.399 55.625 56.100 -0.128 0.000 0.957 17 R CB 0.946 31.318 30.300 0.119 0.000 1.022 17 R HN 0.191 nan 8.270 nan 0.000 0.461 18 V N 3.442 123.074 119.914 -0.470 0.000 2.680 18 V HA 0.475 4.595 4.120 -0.000 0.000 0.309 18 V C -1.004 174.884 176.094 -0.344 0.000 1.052 18 V CA -0.791 61.278 62.300 -0.385 0.000 0.908 18 V CB 1.608 33.297 31.823 -0.225 0.000 1.001 18 V HN 0.584 nan 8.190 nan 0.000 0.431 19 F N 3.729 123.724 119.950 0.074 0.000 2.445 19 F HA 0.589 5.116 4.527 -0.000 0.000 0.348 19 F C 0.073 175.945 175.800 0.119 0.000 1.125 19 F CA -1.058 57.026 58.000 0.140 0.000 0.983 19 F CB 1.326 40.444 39.000 0.196 0.000 1.198 19 F HN 0.202 nan 8.300 nan 0.000 0.436 20 I N 4.722 125.483 120.570 0.318 0.000 2.342 20 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 20 I C -0.007 176.241 176.117 0.218 0.000 1.010 20 I CA -0.551 60.894 61.300 0.241 0.000 1.308 20 I CB 1.345 39.484 38.000 0.232 0.000 1.400 20 I HN 0.374 nan 8.210 nan 0.000 0.488 21 K N 9.536 130.028 120.400 0.154 0.000 2.501 21 K HA 0.441 4.761 4.320 -0.000 0.000 0.252 21 K C -2.834 173.817 176.600 0.085 0.000 0.934 21 K CA -1.944 54.397 56.287 0.090 0.000 0.797 21 K CB 2.808 35.337 32.500 0.048 0.000 1.270 21 K HN 0.113 nan 8.250 nan 0.000 0.431 22 P HA 0.118 nan 4.420 nan 0.000 0.263 22 P C -0.237 177.093 177.300 0.049 0.000 1.276 22 P CA 0.351 63.490 63.100 0.065 0.000 0.986 22 P CB 0.358 32.093 31.700 0.059 0.000 1.105 23 G N 3.664 112.496 108.800 0.054 0.000 3.159 23 G HA2 0.178 4.138 3.960 -0.000 0.000 0.150 23 G HA3 0.178 4.138 3.960 -0.000 0.000 0.150 23 G C -0.918 174.008 174.900 0.043 0.000 1.193 23 G CA -0.267 44.858 45.100 0.042 0.000 1.177 23 G HN 0.344 nan 8.290 nan 0.000 0.635 24 N N 0.318 119.041 118.700 0.039 0.000 2.430 24 N HA 0.438 5.178 4.740 -0.000 0.000 0.298 24 N C 0.967 176.502 175.510 0.041 0.000 1.130 24 N CA 0.149 53.221 53.050 0.036 0.000 0.894 24 N CB 1.695 40.198 38.487 0.027 0.000 1.209 24 N HN 0.587 nan 8.380 nan 0.000 0.503 25 G N 0.134 108.957 108.800 0.038 0.000 2.843 25 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.205 25 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.205 25 G C 0.609 175.529 174.900 0.034 0.000 1.160 25 G CA 0.461 45.584 45.100 0.038 0.000 0.819 25 G HN 0.605 nan 8.290 nan 0.000 0.516 26 K N -0.776 119.644 120.400 0.034 0.000 2.181 26 K HA 0.490 4.810 4.320 -0.000 0.000 0.239 26 K C -0.566 176.058 176.600 0.040 0.000 1.073 26 K CA -0.248 56.056 56.287 0.030 0.000 0.839 26 K CB 0.696 33.212 32.500 0.027 0.000 1.116 26 K HN -0.003 nan 8.250 nan 0.000 0.518 27 I N -1.102 119.490 120.570 0.036 0.000 2.994 27 I HA 0.155 4.325 4.170 -0.000 0.000 0.306 27 I C -0.624 175.532 176.117 0.065 0.000 1.195 27 I CA -0.905 60.424 61.300 0.049 0.000 1.001 27 I CB 2.601 40.611 38.000 0.017 0.000 1.244 27 I HN 0.457 nan 8.210 nan 0.000 0.437 28 V N 3.903 123.885 119.914 0.113 0.000 3.017 28 V HA 0.322 4.442 4.120 -0.000 0.000 0.354 28 V C 0.331 176.511 176.094 0.144 0.000 1.389 28 V CA -0.316 62.083 62.300 0.165 0.000 1.163 28 V CB 0.125 32.145 31.823 0.328 0.000 1.178 28 V HN 0.643 nan 8.190 nan 0.000 0.547 29 I N 2.012 122.609 120.570 0.044 0.000 2.821 29 I HA -0.012 4.158 4.170 -0.000 0.000 0.294 29 I C 0.814 176.881 176.117 -0.084 0.000 1.210 29 I CA 0.658 61.952 61.300 -0.010 0.000 1.430 29 I CB 0.021 38.031 38.000 0.016 0.000 1.356 29 I HN 0.534 nan 8.210 nan 0.000 0.563 30 N N 6.280 124.918 118.700 -0.104 0.000 2.700 30 N HA -0.272 4.468 4.740 -0.000 0.000 0.265 30 N C -0.135 175.340 175.510 -0.059 0.000 0.975 30 N CA 1.260 54.234 53.050 -0.126 0.000 0.800 30 N CB -0.747 37.547 38.487 -0.322 0.000 0.908 30 N HN 0.712 nan 8.380 nan 0.000 0.551 31 Q N -2.552 117.293 119.800 0.074 0.000 2.416 31 Q HA -0.303 4.037 4.340 -0.000 0.000 0.319 31 Q C -0.135 175.864 176.000 -0.001 0.000 1.318 31 Q CA 1.253 57.097 55.803 0.069 0.000 0.915 31 Q CB -0.638 28.132 28.738 0.052 0.000 1.184 31 Q HN 0.597 nan 8.270 nan 0.000 0.444 32 R N -1.064 119.423 120.500 -0.022 0.000 2.690 32 R HA 0.362 4.702 4.340 -0.000 0.000 0.269 32 R C -0.588 175.690 176.300 -0.038 0.000 1.037 32 R CA -0.030 56.045 56.100 -0.041 0.000 0.877 32 R CB 1.545 31.801 30.300 -0.074 0.000 1.255 32 R HN 0.124 nan 8.270 nan 0.000 0.467 33 S N 0.588 116.269 115.700 -0.031 0.000 2.589 33 S HA -0.047 4.423 4.470 -0.000 0.000 0.256 33 S C 0.974 175.534 174.600 -0.068 0.000 1.383 33 S CA 0.037 58.217 58.200 -0.034 0.000 0.983 33 S CB 0.390 63.574 63.200 -0.027 0.000 0.908 33 S HN 0.493 nan 8.310 nan 0.000 0.572 34 L N 1.217 122.393 121.223 -0.078 0.000 2.395 34 L HA 0.188 4.528 4.340 -0.000 0.000 0.218 34 L C 1.746 178.509 176.870 -0.179 0.000 1.130 34 L CA 1.415 56.166 54.840 -0.148 0.000 0.826 34 L CB -0.404 41.596 42.059 -0.098 0.000 0.941 34 L HN 0.701 nan 8.230 nan 0.000 0.451 35 E N -1.583 118.560 120.200 -0.096 0.000 2.498 35 E HA 0.047 4.397 4.350 -0.000 0.000 0.203 35 E C 1.279 177.857 176.600 -0.036 0.000 1.013 35 E CA 0.031 56.391 56.400 -0.066 0.000 0.927 35 E CB 0.091 29.772 29.700 -0.032 0.000 1.012 35 E HN 0.528 nan 8.360 nan 0.000 0.482 36 Q N -0.622 119.160 119.800 -0.029 0.000 2.392 36 Q HA 0.108 4.448 4.340 -0.000 0.000 0.203 36 Q C 0.907 176.962 176.000 0.092 0.000 0.917 36 Q CA 0.348 56.160 55.803 0.015 0.000 0.939 36 Q CB 0.662 29.399 28.738 -0.003 0.000 1.063 36 Q HN 0.472 nan 8.270 nan 0.000 0.516 37 Y N -1.041 119.169 120.300 -0.149 0.000 2.697 37 Y HA -0.046 4.504 4.550 -0.000 0.000 0.268 37 Y C 0.792 176.701 175.900 0.016 0.000 1.092 37 Y CA 0.285 58.320 58.100 -0.109 0.000 1.304 37 Y CB 0.807 39.120 38.460 -0.245 0.000 1.446 37 Y HN 0.077 nan 8.280 nan 0.000 0.491 38 F N -2.268 117.674 119.950 -0.013 0.000 3.142 38 F HA 0.451 4.978 4.527 -0.000 0.000 0.376 38 F C 0.434 176.202 175.800 -0.054 0.000 1.161 38 F CA -0.364 57.564 58.000 -0.120 0.000 0.988 38 F CB -0.625 38.197 39.000 -0.297 0.000 1.457 38 F HN -0.097 nan 8.300 nan 0.000 0.516 39 G N 2.035 110.736 108.800 -0.165 0.000 2.789 39 G HA2 0.376 4.336 3.960 -0.000 0.000 0.281 39 G HA3 0.376 4.336 3.960 -0.000 0.000 0.281 39 G C 0.665 175.577 174.900 0.020 0.000 0.708 39 G CA 0.425 45.495 45.100 -0.050 0.000 2.067 39 G HN 0.583 nan 8.290 nan 0.000 0.554 40 R N 0.017 120.559 120.500 0.069 0.000 2.458 40 R HA -0.042 4.298 4.340 -0.000 0.000 0.039 40 R C 0.383 176.712 176.300 0.048 0.000 0.512 40 R CA 0.180 56.307 56.100 0.045 0.000 0.900 40 R CB -0.353 29.963 30.300 0.026 0.000 0.866 40 R HN 0.461 nan 8.270 nan 0.000 0.569 41 E N -0.535 119.706 120.200 0.070 0.000 3.432 41 E HA 0.294 4.644 4.350 -0.000 0.000 0.385 41 E C 0.101 176.714 176.600 0.023 0.000 0.439 41 E CA 0.576 57.002 56.400 0.043 0.000 2.317 41 E CB 0.238 29.964 29.700 0.042 0.000 2.175 41 E HN 0.052 nan 8.360 nan 0.000 0.450 42 T N 0.311 114.861 114.554 -0.006 0.000 3.500 42 T HA 0.505 4.855 4.350 -0.000 0.000 0.244 42 T C -0.049 174.621 174.700 -0.050 0.000 0.962 42 T CA 0.579 62.660 62.100 -0.032 0.000 0.932 42 T CB -0.425 68.410 68.868 -0.054 0.000 1.096 42 T HN 0.409 nan 8.240 nan 0.000 0.617 43 A N 1.364 124.177 122.820 -0.012 0.000 2.268 43 A HA 0.096 4.416 4.320 -0.000 0.000 0.224 43 A C 1.580 179.213 177.584 0.082 0.000 2.862 43 A CA -0.569 51.463 52.037 -0.009 0.000 1.769 43 A CB -0.476 18.456 19.000 -0.113 0.000 0.244 43 A HN 0.440 nan 8.150 nan 0.000 0.706 44 R N 0.383 120.928 120.500 0.075 0.000 2.154 44 R HA -0.169 4.171 4.340 -0.000 0.000 0.248 44 R C 1.306 177.654 176.300 0.080 0.000 1.155 44 R CA 1.985 58.138 56.100 0.088 0.000 0.979 44 R CB -0.549 29.781 30.300 0.049 0.000 0.869 44 R HN 0.894 nan 8.270 nan 0.000 0.452 45 M N -0.729 118.906 119.600 0.058 0.000 3.056 45 M HA 0.128 4.608 4.480 -0.000 0.000 0.457 45 M C 1.158 177.466 176.300 0.015 0.000 1.407 45 M CA -0.020 55.303 55.300 0.038 0.000 0.797 45 M CB -0.054 32.559 32.600 0.021 0.000 1.522 45 M HN -0.037 nan 8.290 nan 0.000 0.531 46 V N 0.137 120.061 119.914 0.017 0.000 2.469 46 V HA -0.135 3.985 4.120 -0.000 0.000 0.251 46 V C 2.159 178.211 176.094 -0.071 0.000 1.064 46 V CA 2.087 64.364 62.300 -0.038 0.000 1.066 46 V CB -1.800 29.999 31.823 -0.040 0.000 0.667 46 V HN 0.437 nan 8.190 nan 0.000 0.461 47 V N -1.608 118.313 119.914 0.013 0.000 2.913 47 V HA -0.044 4.076 4.120 -0.000 0.000 0.260 47 V C 2.713 178.784 176.094 -0.038 0.000 1.098 47 V CA 2.028 64.334 62.300 0.010 0.000 1.121 47 V CB -1.345 30.542 31.823 0.107 0.000 0.714 47 V HN 0.582 nan 8.190 nan 0.000 0.487 48 R N 0.489 120.967 120.500 -0.037 0.000 2.161 48 R HA -0.011 4.329 4.340 -0.000 0.000 0.213 48 R C 2.133 178.387 176.300 -0.076 0.000 1.055 48 R CA 1.243 57.321 56.100 -0.036 0.000 0.996 48 R CB -0.310 29.984 30.300 -0.010 0.000 0.901 48 R HN 0.685 nan 8.270 nan 0.000 0.456 49 Q N 0.709 120.417 119.800 -0.153 0.000 2.096 49 Q HA -0.134 4.206 4.340 -0.000 0.000 0.208 49 Q C -0.913 174.921 176.000 -0.276 0.000 0.993 49 Q CA 2.050 57.699 55.803 -0.255 0.000 0.862 49 Q CB -0.882 27.521 28.738 -0.559 0.000 0.915 49 Q HN 0.385 nan 8.270 nan 0.000 0.416 50 P HA -0.115 nan 4.420 nan 0.000 0.236 50 P C 0.041 177.332 177.300 -0.015 0.000 1.172 50 P CA 1.198 64.198 63.100 -0.166 0.000 0.759 50 P CB -0.020 31.590 31.700 -0.150 0.000 0.843 51 L N -0.839 120.377 121.223 -0.013 0.000 2.960 51 L HA 0.312 4.652 4.340 -0.000 0.000 0.274 51 L C 1.253 178.145 176.870 0.037 0.000 1.327 51 L CA -0.177 54.678 54.840 0.025 0.000 0.860 51 L CB 0.467 42.538 42.059 0.019 0.000 1.239 51 L HN -0.171 nan 8.230 nan 0.000 0.551 52 E N 0.225 120.465 120.200 0.066 0.000 2.184 52 E HA 0.129 4.479 4.350 -0.000 0.000 0.194 52 E C 0.613 177.251 176.600 0.063 0.000 0.978 52 E CA 0.147 56.591 56.400 0.073 0.000 0.998 52 E CB 0.341 30.111 29.700 0.117 0.000 1.240 52 E HN 0.201 nan 8.360 nan 0.000 0.492 53 L N 1.523 122.792 121.223 0.077 0.000 2.747 53 L HA 0.047 4.387 4.340 -0.000 0.000 0.248 53 L C -0.223 176.667 176.870 0.033 0.000 1.191 53 L CA 0.369 55.237 54.840 0.046 0.000 1.003 53 L CB 0.083 42.166 42.059 0.041 0.000 1.235 53 L HN 0.048 nan 8.230 nan 0.000 0.426 54 V N -4.122 115.815 119.914 0.039 0.000 2.944 54 V HA 0.307 4.427 4.120 -0.000 0.000 0.259 54 V C -0.215 175.900 176.094 0.035 0.000 0.849 54 V CA -1.284 61.032 62.300 0.028 0.000 0.976 54 V CB 0.453 32.303 31.823 0.045 0.000 0.997 54 V HN 0.108 nan 8.190 nan 0.000 0.498 55 D N 3.266 123.680 120.400 0.023 0.000 2.319 55 D HA 0.343 4.983 4.640 -0.000 0.000 0.235 55 D C 0.710 177.035 176.300 0.042 0.000 1.304 55 D CA 1.393 55.411 54.000 0.029 0.000 0.894 55 D CB 0.881 41.692 40.800 0.019 0.000 1.183 55 D HN 0.597 nan 8.370 nan 0.000 0.472 56 M N -0.523 119.101 119.600 0.040 0.000 1.841 56 M HA 0.247 4.727 4.480 -0.000 0.000 0.171 56 M C 1.259 177.582 176.300 0.038 0.000 1.934 56 M CA 0.124 55.452 55.300 0.048 0.000 0.881 56 M CB -0.488 32.142 32.600 0.048 0.000 1.589 56 M HN 0.199 nan 8.290 nan 0.000 0.634 57 V N -0.570 119.364 119.914 0.032 0.000 0.614 57 V HA -0.332 3.788 4.120 -0.000 0.000 0.092 57 V C 0.727 176.838 176.094 0.028 0.000 1.640 57 V CA 2.335 64.651 62.300 0.026 0.000 3.331 57 V CB -1.393 30.443 31.823 0.023 0.000 0.607 57 V HN 0.801 nan 8.190 nan 0.000 0.622 58 E N -0.983 119.236 120.200 0.031 0.000 3.191 58 E HA 0.206 4.556 4.350 -0.000 0.000 0.192 58 E C 1.111 177.736 176.600 0.041 0.000 0.972 58 E CA 0.127 56.546 56.400 0.032 0.000 1.266 58 E CB 1.080 30.795 29.700 0.026 0.000 1.076 58 E HN 0.716 nan 8.360 nan 0.000 0.462 59 K N 0.994 121.424 120.400 0.051 0.000 2.067 59 K HA 0.088 4.408 4.320 -0.000 0.000 0.203 59 K C 0.769 177.415 176.600 0.076 0.000 1.048 59 K CA 0.753 57.080 56.287 0.067 0.000 0.954 59 K CB 0.459 33.007 32.500 0.080 0.000 0.737 59 K HN 0.192 nan 8.250 nan 0.000 0.444 60 L N -0.918 120.349 121.223 0.073 0.000 2.506 60 L HA 0.519 4.859 4.340 -0.000 0.000 0.257 60 L C -1.369 175.544 176.870 0.072 0.000 0.964 60 L CA -1.185 53.701 54.840 0.077 0.000 0.836 60 L CB 1.886 44.000 42.059 0.092 0.000 1.384 60 L HN -0.205 nan 8.230 nan 0.000 0.410 61 D N 2.217 122.662 120.400 0.075 0.000 2.437 61 D HA 0.810 5.450 4.640 -0.000 0.000 0.259 61 D C -1.025 175.342 176.300 0.111 0.000 1.118 61 D CA -0.290 53.759 54.000 0.082 0.000 1.017 61 D CB 1.711 42.555 40.800 0.074 0.000 1.120 61 D HN 0.803 nan 8.370 nan 0.000 0.541 62 L N 0.075 121.375 121.223 0.129 0.000 2.661 62 L HA 0.391 4.731 4.340 -0.000 0.000 0.263 62 L C -1.547 175.448 176.870 0.210 0.000 0.956 62 L CA -1.218 53.717 54.840 0.159 0.000 0.918 62 L CB 0.955 43.072 42.059 0.097 0.000 1.280 62 L HN 0.408 nan 8.230 nan 0.000 0.416 63 Y N 5.250 125.646 120.300 0.160 0.000 2.350 63 Y HA 0.796 5.346 4.550 -0.000 0.000 0.340 63 Y C -0.754 175.236 175.900 0.150 0.000 1.006 63 Y CA -0.582 57.619 58.100 0.168 0.000 1.166 63 Y CB 0.947 39.541 38.460 0.224 0.000 1.168 63 Y HN 0.573 nan 8.280 nan 0.000 0.502 64 I N 6.284 126.688 120.570 -0.277 0.000 2.534 64 I HA 0.309 4.479 4.170 -0.000 0.000 0.288 64 I C -0.961 174.957 176.117 -0.331 0.000 1.077 64 I CA -0.802 60.289 61.300 -0.348 0.000 1.051 64 I CB 2.311 40.235 38.000 -0.127 0.000 1.234 64 I HN 0.520 nan 8.210 nan 0.000 0.425 65 T N 5.125 119.471 114.554 -0.347 0.000 2.792 65 T HA 0.498 4.848 4.350 -0.000 0.000 0.280 65 T C -0.633 174.015 174.700 -0.086 0.000 0.990 65 T CA -0.524 61.468 62.100 -0.180 0.000 0.960 65 T CB 2.344 71.118 68.868 -0.157 0.000 0.939 65 T HN 0.379 nan 8.240 nan 0.000 0.439 66 V N 4.309 124.222 119.914 -0.002 0.000 2.769 66 V HA 0.898 5.018 4.120 -0.000 0.000 0.312 66 V C -1.685 174.453 176.094 0.073 0.000 1.061 66 V CA -0.797 61.535 62.300 0.053 0.000 0.931 66 V CB 1.688 33.591 31.823 0.134 0.000 1.010 66 V HN 0.886 nan 8.190 nan 0.000 0.433 67 K N 4.260 124.693 120.400 0.056 0.000 2.523 67 K HA 0.846 5.166 4.320 -0.000 0.000 0.257 67 K C -0.429 176.195 176.600 0.040 0.000 0.932 67 K CA 0.037 56.356 56.287 0.055 0.000 0.812 67 K CB 1.533 34.054 32.500 0.035 0.000 1.326 67 K HN 1.942 nan 8.250 nan 0.000 0.433 68 G N 0.301 109.124 108.800 0.039 0.000 2.587 68 G HA2 0.355 4.315 3.960 -0.000 0.000 0.686 68 G HA3 0.355 4.315 3.960 -0.000 0.000 0.686 68 G C 0.238 175.141 174.900 0.005 0.000 1.236 68 G CA 0.063 45.175 45.100 0.019 0.000 0.820 68 G HN 1.627 nan 8.290 nan 0.000 0.645 69 G N -0.540 108.255 108.800 -0.008 0.000 2.528 69 G HA2 0.482 4.442 3.960 -0.000 0.000 0.262 69 G HA3 0.482 4.442 3.960 -0.000 0.000 0.262 69 G C 1.255 176.132 174.900 -0.037 0.000 1.200 69 G CA 1.352 46.435 45.100 -0.029 0.000 0.951 69 G HN 2.742 nan 8.290 nan 0.000 0.566 70 G N -2.515 106.242 108.800 -0.071 0.000 3.166 70 G HA2 0.687 4.647 3.960 -0.000 0.000 0.267 70 G HA3 0.687 4.647 3.960 -0.000 0.000 0.267 70 G C 1.037 175.835 174.900 -0.170 0.000 1.256 70 G CA 0.287 45.333 45.100 -0.090 0.000 0.859 70 G HN 0.795 nan 8.290 nan 0.000 0.590 71 I N 1.239 121.692 120.570 -0.195 0.000 2.040 71 I HA -0.146 4.024 4.170 -0.000 0.000 0.224 71 I C 3.025 178.877 176.117 -0.441 0.000 1.038 71 I CA 2.328 63.434 61.300 -0.323 0.000 1.330 71 I CB -1.526 36.340 38.000 -0.223 0.000 1.076 71 I HN 0.531 nan 8.210 nan 0.000 0.388 72 S N 0.705 116.213 115.700 -0.320 0.000 2.595 72 S HA -0.003 4.467 4.470 -0.000 0.000 0.235 72 S C 1.830 176.290 174.600 -0.233 0.000 0.974 72 S CA 0.709 58.730 58.200 -0.299 0.000 0.942 72 S CB -0.921 62.170 63.200 -0.181 0.000 0.766 72 S HN 0.559 nan 8.310 nan 0.000 0.536 73 G N 1.025 109.697 108.800 -0.213 0.000 2.404 73 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.213 73 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.213 73 G C 1.449 176.253 174.900 -0.160 0.000 1.189 73 G CA 0.462 45.471 45.100 -0.151 0.000 0.796 73 G HN 0.574 nan 8.290 nan 0.000 0.532 74 Q N 0.353 120.029 119.800 -0.205 0.000 1.993 74 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 74 Q C 2.933 178.810 176.000 -0.205 0.000 0.984 74 Q CA 1.380 57.084 55.803 -0.165 0.000 0.837 74 Q CB -0.366 28.285 28.738 -0.143 0.000 0.902 74 Q HN 0.421 nan 8.270 nan 0.000 0.423 75 A N 0.722 123.260 122.820 -0.470 0.000 2.194 75 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 75 A C 2.036 179.519 177.584 -0.169 0.000 1.162 75 A CA 1.565 53.365 52.037 -0.395 0.000 0.674 75 A CB -0.843 17.703 19.000 -0.756 0.000 0.789 75 A HN 0.511 nan 8.150 nan 0.000 0.470 76 G N -1.229 107.478 108.800 -0.156 0.000 2.492 76 G HA2 0.200 4.160 3.960 -0.000 0.000 0.214 76 G HA3 0.200 4.160 3.960 -0.000 0.000 0.214 76 G C 1.605 176.483 174.900 -0.037 0.000 1.147 76 G CA 0.948 45.995 45.100 -0.089 0.000 0.809 76 G HN 0.681 nan 8.290 nan 0.000 0.533 77 A N 0.885 123.685 122.820 -0.032 0.000 1.897 77 A HA 0.170 4.490 4.320 -0.000 0.000 0.215 77 A C 2.323 179.936 177.584 0.048 0.000 1.181 77 A CA 0.908 52.957 52.037 0.021 0.000 0.620 77 A CB -0.305 18.698 19.000 0.006 0.000 0.821 77 A HN 0.323 nan 8.150 nan 0.000 0.443 78 I N -0.782 119.800 120.570 0.020 0.000 2.091 78 I HA -0.299 3.871 4.170 -0.000 0.000 0.239 78 I C 2.686 178.798 176.117 -0.008 0.000 1.061 78 I CA 1.653 62.963 61.300 0.016 0.000 1.317 78 I CB -0.420 37.624 38.000 0.073 0.000 1.031 78 I HN 0.262 nan 8.210 nan 0.000 0.401 79 R N 0.394 120.882 120.500 -0.020 0.000 2.154 79 R HA -0.286 4.054 4.340 -0.000 0.000 0.248 79 R C 2.247 178.526 176.300 -0.036 0.000 1.155 79 R CA 2.232 58.281 56.100 -0.085 0.000 0.979 79 R CB -0.796 29.415 30.300 -0.148 0.000 0.869 79 R HN 0.525 nan 8.270 nan 0.000 0.452 80 H N -1.368 117.663 119.070 -0.064 0.000 2.384 80 H HA 0.093 4.649 4.556 -0.000 0.000 0.300 80 H C 1.756 177.053 175.328 -0.051 0.000 1.057 80 H CA 1.837 57.867 56.048 -0.029 0.000 1.370 80 H CB -0.436 29.315 29.762 -0.018 0.000 1.417 80 H HN 0.299 nan 8.280 nan 0.000 0.527 81 G N 0.296 109.024 108.800 -0.120 0.000 2.471 81 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.219 81 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.219 81 G C 1.602 176.367 174.900 -0.224 0.000 1.125 81 G CA 0.748 45.714 45.100 -0.224 0.000 0.775 81 G HN 0.418 nan 8.290 nan 0.000 0.548 82 I N 1.422 121.903 120.570 -0.148 0.000 2.141 82 I HA -0.164 4.006 4.170 -0.000 0.000 0.236 82 I C 3.270 179.327 176.117 -0.099 0.000 1.071 82 I CA 1.777 63.014 61.300 -0.106 0.000 1.345 82 I CB -0.841 37.117 38.000 -0.070 0.000 1.066 82 I HN 0.292 nan 8.210 nan 0.000 0.406 83 T N -0.762 113.739 114.554 -0.088 0.000 2.822 83 T HA -0.219 4.131 4.350 -0.000 0.000 0.270 83 T C 1.984 176.629 174.700 -0.091 0.000 1.064 83 T CA 1.205 63.280 62.100 -0.043 0.000 1.131 83 T CB -0.386 68.505 68.868 0.039 0.000 0.858 83 T HN 0.287 nan 8.240 nan 0.000 0.483 84 R N 0.922 121.307 120.500 -0.191 0.000 2.055 84 R HA 0.280 4.620 4.340 -0.000 0.000 0.226 84 R C 2.951 179.168 176.300 -0.138 0.000 1.135 84 R CA 1.102 57.088 56.100 -0.191 0.000 0.959 84 R CB -0.652 29.471 30.300 -0.294 0.000 0.854 84 R HN 0.501 nan 8.270 nan 0.000 0.431 85 A N 0.737 123.458 122.820 -0.164 0.000 2.225 85 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 85 A C 1.663 179.221 177.584 -0.043 0.000 1.164 85 A CA 0.803 52.776 52.037 -0.106 0.000 0.710 85 A CB -0.166 18.753 19.000 -0.135 0.000 0.780 85 A HN 0.163 nan 8.150 nan 0.000 0.473 86 L N -0.099 121.094 121.223 -0.050 0.000 2.612 86 L HA 0.101 4.440 4.340 -0.000 0.000 0.230 86 L C 2.050 178.905 176.870 -0.025 0.000 1.140 86 L CA 0.652 55.479 54.840 -0.022 0.000 0.896 86 L CB -0.241 41.822 42.059 0.008 0.000 1.065 86 L HN 0.602 nan 8.230 nan 0.000 0.447 87 M N -0.722 118.853 119.600 -0.043 0.000 2.549 87 M HA -0.105 4.375 4.480 -0.000 0.000 0.260 87 M C 1.646 177.894 176.300 -0.086 0.000 1.076 87 M CA 1.663 56.941 55.300 -0.037 0.000 1.090 87 M CB -1.061 31.523 32.600 -0.027 0.000 1.418 87 M HN 0.440 nan 8.290 nan 0.000 0.486 88 E N 0.599 120.684 120.200 -0.193 0.000 2.097 88 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 88 E C 1.510 177.854 176.600 -0.427 0.000 1.000 88 E CA 2.057 58.154 56.400 -0.505 0.000 0.804 88 E CB -1.211 27.891 29.700 -0.997 0.000 0.740 88 E HN 0.529 nan 8.360 nan 0.000 0.454 89 Y N 1.466 121.622 120.300 -0.240 0.000 2.206 89 Y HA 0.093 4.643 4.550 -0.000 0.000 0.292 89 Y C 0.023 175.862 175.900 -0.101 0.000 1.123 89 Y CA 1.261 59.268 58.100 -0.156 0.000 1.142 89 Y CB 0.101 38.500 38.460 -0.101 0.000 1.006 89 Y HN 0.379 nan 8.280 nan 0.000 0.518 90 D N -3.635 116.821 120.400 0.094 0.000 2.842 90 D HA 0.050 4.690 4.640 -0.000 0.000 0.248 90 D C -0.759 175.555 176.300 0.023 0.000 1.140 90 D CA -0.505 53.522 54.000 0.045 0.000 0.728 90 D CB 0.221 41.045 40.800 0.041 0.000 1.595 90 D HN -0.223 nan 8.370 nan 0.000 0.450 91 E N 0.309 120.516 120.200 0.012 0.000 2.438 91 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 91 E C 0.794 177.397 176.600 0.005 0.000 1.110 91 E CA 0.223 56.627 56.400 0.007 0.000 0.893 91 E CB 0.288 29.992 29.700 0.006 0.000 0.990 91 E HN 0.431 nan 8.360 nan 0.000 0.490 92 S N 0.639 116.342 115.700 0.005 0.000 2.421 92 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 92 S C 1.719 176.316 174.600 -0.006 0.000 1.035 92 S CA 0.263 58.461 58.200 -0.003 0.000 0.953 92 S CB 0.129 63.324 63.200 -0.009 0.000 0.810 92 S HN 0.265 nan 8.310 nan 0.000 0.497 93 L N 0.505 121.727 121.223 -0.001 0.000 2.418 93 L HA 0.442 4.782 4.340 -0.000 0.000 0.218 93 L C 1.755 178.631 176.870 0.009 0.000 1.125 93 L CA 1.015 55.855 54.840 0.001 0.000 0.835 93 L CB -0.789 41.274 42.059 0.005 0.000 0.953 93 L HN 0.059 nan 8.230 nan 0.000 0.454 94 R N -0.185 120.321 120.500 0.009 0.000 2.823 94 R HA 0.180 4.520 4.340 -0.000 0.000 0.250 94 R C 0.529 176.830 176.300 0.001 0.000 1.332 94 R CA 0.266 56.371 56.100 0.009 0.000 1.259 94 R CB -0.035 30.268 30.300 0.006 0.000 1.225 94 R HN 0.459 nan 8.270 nan 0.000 0.545 95 S N -0.752 114.945 115.700 -0.005 0.000 2.818 95 S HA 0.084 4.554 4.470 -0.000 0.000 0.251 95 S C 0.812 175.399 174.600 -0.022 0.000 1.083 95 S CA -0.247 57.945 58.200 -0.013 0.000 0.871 95 S CB 0.547 63.740 63.200 -0.011 0.000 0.831 95 S HN 0.296 nan 8.310 nan 0.000 0.470 96 E N 1.179 121.368 120.200 -0.019 0.000 2.400 96 E HA 0.211 4.561 4.350 -0.000 0.000 0.195 96 E C 1.258 177.838 176.600 -0.034 0.000 1.012 96 E CA 0.193 56.576 56.400 -0.028 0.000 0.875 96 E CB -0.026 29.662 29.700 -0.019 0.000 0.859 96 E HN 0.255 nan 8.360 nan 0.000 0.498 97 L N 0.675 121.890 121.223 -0.013 0.000 2.558 97 L HA 0.119 4.459 4.340 -0.000 0.000 0.225 97 L C 2.064 178.908 176.870 -0.043 0.000 1.128 97 L CA 0.826 55.670 54.840 0.008 0.000 0.868 97 L CB -0.026 42.073 42.059 0.065 0.000 1.006 97 L HN -0.089 nan 8.230 nan 0.000 0.454 98 R N -0.786 119.682 120.500 -0.053 0.000 2.189 98 R HA -0.011 4.329 4.340 -0.000 0.000 0.203 98 R C 1.962 178.196 176.300 -0.111 0.000 1.012 98 R CA 0.469 56.532 56.100 -0.062 0.000 1.015 98 R CB -0.084 30.199 30.300 -0.029 0.000 0.938 98 R HN 0.125 nan 8.270 nan 0.000 0.472 99 K N 0.123 120.454 120.400 -0.116 0.000 2.555 99 K HA 0.023 4.343 4.320 -0.000 0.000 0.193 99 K C 0.621 177.093 176.600 -0.212 0.000 1.032 99 K CA 0.833 57.044 56.287 -0.127 0.000 1.004 99 K CB 0.246 32.693 32.500 -0.089 0.000 0.804 99 K HN 0.309 nan 8.250 nan 0.000 0.496 100 A N -0.683 121.919 122.820 -0.365 0.000 2.382 100 A HA 0.296 4.616 4.320 -0.000 0.000 0.228 100 A C 1.283 178.401 177.584 -0.775 0.000 1.217 100 A CA 0.623 52.241 52.037 -0.699 0.000 0.923 100 A CB 0.260 18.546 19.000 -1.189 0.000 0.979 100 A HN 0.396 nan 8.150 nan 0.000 0.515 101 G N -0.699 107.856 108.800 -0.408 0.000 2.253 101 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.251 101 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.251 101 G C 0.704 175.602 174.900 -0.002 0.000 0.998 101 G CA 0.597 45.592 45.100 -0.174 0.000 0.621 101 G HN 0.445 nan 8.290 nan 0.000 0.524 102 F N 1.474 121.452 119.950 0.046 0.000 2.411 102 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 102 F C 2.791 178.671 175.800 0.133 0.000 1.077 102 F CA 1.223 59.269 58.000 0.078 0.000 1.439 102 F CB -1.079 37.947 39.000 0.043 0.000 1.085 102 F HN 0.485 nan 8.300 nan 0.000 0.564 103 V N -3.389 116.657 119.914 0.220 0.000 2.535 103 V HA -0.017 4.103 4.120 -0.000 0.000 0.246 103 V C 1.052 177.309 176.094 0.270 0.000 1.045 103 V CA 0.794 63.195 62.300 0.168 0.000 1.058 103 V CB -1.316 30.551 31.823 0.072 0.000 0.689 103 V HN 0.153 nan 8.190 nan 0.000 0.461 104 T N 3.235 117.896 114.554 0.178 0.000 2.884 104 T HA 0.255 4.605 4.350 -0.000 0.000 0.298 104 T C 0.113 174.819 174.700 0.011 0.000 0.998 104 T CA -0.144 62.020 62.100 0.106 0.000 1.124 104 T CB 0.676 69.564 68.868 0.035 0.000 0.931 104 T HN 0.360 nan 8.240 nan 0.000 0.531 105 R N 2.696 123.154 120.500 -0.070 0.000 2.316 105 R HA 0.059 4.399 4.340 -0.000 0.000 0.314 105 R C -0.961 175.238 176.300 -0.169 0.000 1.069 105 R CA -0.439 55.480 56.100 -0.301 0.000 0.959 105 R CB 0.100 30.296 30.300 -0.172 0.000 0.987 105 R HN 0.528 nan 8.270 nan 0.000 0.446 106 D N 4.238 124.527 120.400 -0.186 0.000 2.489 106 D HA 0.071 4.711 4.640 -0.000 0.000 0.237 106 D C 0.940 177.189 176.300 -0.084 0.000 1.212 106 D CA 0.212 54.150 54.000 -0.102 0.000 1.058 106 D CB 0.756 41.504 40.800 -0.087 0.000 1.098 106 D HN 0.541 nan 8.370 nan 0.000 0.509 107 A N 3.250 126.032 122.820 -0.063 0.000 2.272 107 A HA -0.173 4.147 4.320 -0.000 0.000 0.213 107 A C 1.152 178.713 177.584 -0.039 0.000 1.183 107 A CA 0.290 52.299 52.037 -0.047 0.000 0.719 107 A CB -0.253 18.728 19.000 -0.033 0.000 0.771 107 A HN 0.361 nan 8.150 nan 0.000 0.484 108 R N 1.241 121.717 120.500 -0.040 0.000 2.549 108 R HA 0.026 4.366 4.340 -0.000 0.000 0.336 108 R C -0.391 175.889 176.300 -0.032 0.000 0.891 108 R CA 0.522 56.602 56.100 -0.033 0.000 1.102 108 R CB 0.074 30.355 30.300 -0.033 0.000 0.899 108 R HN 0.479 nan 8.270 nan 0.000 0.407 109 Q N 1.284 121.069 119.800 -0.026 0.000 2.359 109 Q HA 0.294 4.634 4.340 -0.000 0.000 0.275 109 Q C -0.188 175.800 176.000 -0.020 0.000 1.082 109 Q CA -0.929 54.859 55.803 -0.024 0.000 0.849 109 Q CB 2.127 30.853 28.738 -0.020 0.000 1.377 109 Q HN 0.460 nan 8.270 nan 0.000 0.452 110 V N -0.694 119.208 119.914 -0.019 0.000 2.479 110 V HA 0.152 4.272 4.120 -0.000 0.000 0.281 110 V C 0.264 176.351 176.094 -0.013 0.000 1.031 110 V CA -0.574 61.716 62.300 -0.016 0.000 1.038 110 V CB 0.145 31.958 31.823 -0.016 0.000 0.981 110 V HN 0.655 nan 8.190 nan 0.000 0.478 111 E N 4.825 125.018 120.200 -0.012 0.000 2.351 111 E HA 0.190 4.540 4.350 -0.000 0.000 0.266 111 E C 0.672 177.267 176.600 -0.008 0.000 1.031 111 E CA -0.169 56.225 56.400 -0.010 0.000 0.911 111 E CB 0.446 30.140 29.700 -0.009 0.000 0.986 111 E HN 0.880 nan 8.360 nan 0.000 0.446 112 R N 3.485 123.981 120.500 -0.007 0.000 2.623 112 R HA 0.076 4.416 4.340 -0.000 0.000 0.271 112 R C -0.078 176.219 176.300 -0.005 0.000 1.043 112 R CA -0.438 55.659 56.100 -0.006 0.000 1.083 112 R CB 0.543 30.840 30.300 -0.005 0.000 0.974 112 R HN 0.301 nan 8.270 nan 0.000 0.436 113 K N 2.831 123.229 120.400 -0.004 0.000 2.379 113 K HA 0.032 4.352 4.320 -0.000 0.000 0.284 113 K C -0.780 175.818 176.600 -0.003 0.000 1.044 113 K CA -0.022 56.264 56.287 -0.003 0.000 0.974 113 K CB 0.584 33.083 32.500 -0.002 0.000 0.962 113 K HN 0.553 nan 8.250 nan 0.000 0.474 114 K N 2.943 123.341 120.400 -0.003 0.000 2.159 114 K HA 0.158 4.478 4.320 -0.000 0.000 0.266 114 K C -0.466 176.132 176.600 -0.003 0.000 0.975 114 K CA -0.829 55.456 56.287 -0.004 0.000 0.865 114 K CB 1.998 34.495 32.500 -0.005 0.000 1.087 114 K HN 0.392 nan 8.250 nan 0.000 0.446 115 V N 2.939 122.851 119.914 -0.003 0.000 2.694 115 V HA 0.173 4.293 4.120 -0.000 0.000 0.306 115 V C 1.014 177.107 176.094 -0.002 0.000 1.054 115 V CA 2.071 64.370 62.300 -0.002 0.000 1.161 115 V CB -0.178 31.644 31.823 -0.002 0.000 0.916 115 V HN 1.060 nan 8.190 nan 0.000 0.490 116 G N 4.669 113.469 108.800 0.000 0.000 5.219 116 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.267 116 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.267 116 G C 0.213 175.115 174.900 0.004 0.000 1.495 116 G CA 0.019 45.120 45.100 0.002 0.000 0.988 116 G HN 1.139 nan 8.290 nan 0.000 0.707 117 L N 1.794 123.017 121.223 0.001 0.000 2.554 117 L HA 0.046 4.386 4.340 -0.000 0.000 0.293 117 L C 2.250 179.123 176.870 0.006 0.000 1.252 117 L CA 0.538 55.380 54.840 0.003 0.000 0.862 117 L CB 0.155 42.214 42.059 -0.000 0.000 1.113 117 L HN 0.576 nan 8.230 nan 0.000 0.510 118 R N 2.284 122.789 120.500 0.009 0.000 2.083 118 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 118 R C -0.084 176.219 176.300 0.005 0.000 1.137 118 R CA 1.960 58.066 56.100 0.009 0.000 0.951 118 R CB 0.143 30.450 30.300 0.012 0.000 0.851 118 R HN 0.745 nan 8.270 nan 0.000 0.434 119 K N -2.935 117.467 120.400 0.004 0.000 2.713 119 K HA 0.435 4.755 4.320 -0.000 0.000 0.304 119 K C -0.387 176.213 176.600 -0.001 0.000 1.240 119 K CA 0.060 56.347 56.287 0.001 0.000 1.080 119 K CB 1.221 33.721 32.500 0.001 0.000 1.387 119 K HN 0.087 nan 8.250 nan 0.000 0.527 120 A N 2.127 124.946 122.820 -0.002 0.000 1.452 120 A HA -0.283 4.037 4.320 -0.000 0.000 0.309 120 A C 1.138 178.720 177.584 -0.004 0.000 2.021 120 A CA 1.171 53.206 52.037 -0.004 0.000 1.085 120 A CB -1.245 17.752 19.000 -0.005 0.000 1.466 120 A HN 0.611 nan 8.150 nan 0.000 0.717 121 R N -0.442 120.056 120.500 -0.003 0.000 2.342 121 R HA 0.180 4.520 4.340 -0.000 0.000 0.204 121 R C 0.950 177.250 176.300 0.000 0.000 0.882 121 R CA 0.539 56.637 56.100 -0.003 0.000 1.041 121 R CB -0.209 30.088 30.300 -0.004 0.000 1.188 121 R HN 0.649 nan 8.270 nan 0.000 0.598 122 R N 2.569 123.071 120.500 0.002 0.000 2.480 122 R HA -0.037 4.303 4.340 -0.000 0.000 0.303 122 R C -0.268 176.038 176.300 0.010 0.000 0.985 122 R CA 0.284 56.389 56.100 0.007 0.000 1.051 122 R CB 0.056 30.360 30.300 0.007 0.000 0.935 122 R HN -0.190 nan 8.270 nan 0.000 0.410 123 R N 6.491 127.001 120.500 0.016 0.000 2.294 123 R HA 0.433 4.773 4.340 -0.000 0.000 0.319 123 R C -2.129 174.195 176.300 0.040 0.000 0.984 123 R CA -2.000 54.113 56.100 0.022 0.000 0.861 123 R CB 0.830 31.140 30.300 0.017 0.000 1.104 123 R HN 0.547 nan 8.270 nan 0.000 0.451 124 P HA -0.087 nan 4.420 nan 0.000 0.265 124 P C -1.023 176.329 177.300 0.086 0.000 1.187 124 P CA 0.025 63.156 63.100 0.052 0.000 0.766 124 P CB 0.586 32.315 31.700 0.048 0.000 0.820 125 Q N 2.615 122.457 119.800 0.070 0.000 2.239 125 Q HA 0.067 4.407 4.340 -0.000 0.000 0.286 125 Q C -0.518 175.548 176.000 0.109 0.000 1.102 125 Q CA -0.173 55.675 55.803 0.075 0.000 0.936 125 Q CB -0.367 28.384 28.738 0.022 0.000 1.127 125 Q HN 0.433 nan 8.270 nan 0.000 0.380 126 F N 2.803 122.752 119.950 -0.002 0.000 2.403 126 F HA 0.536 5.063 4.527 -0.000 0.000 0.326 126 F C 0.240 176.039 175.800 -0.002 0.000 1.081 126 F CA -0.659 57.340 58.000 -0.002 0.000 1.041 126 F CB 0.638 39.637 39.000 -0.002 0.000 1.234 126 F HN 0.576 nan 8.300 nan 0.000 0.503 127 S N 2.052 117.468 115.700 -0.474 0.000 2.611 127 S HA 0.090 4.560 4.470 -0.000 0.000 0.252 127 S C 0.981 175.034 174.600 -0.910 0.000 1.369 127 S CA 0.019 57.920 58.200 -0.499 0.000 0.975 127 S CB 0.555 63.651 63.200 -0.173 0.000 0.937 127 S HN 0.857 nan 8.310 nan 0.000 0.584 128 K N 1.085 121.215 120.400 -0.449 0.000 1.970 128 K HA 0.079 4.399 4.320 -0.000 0.000 0.225 128 K C 0.995 177.431 176.600 -0.273 0.000 1.045 128 K CA 1.226 57.312 56.287 -0.335 0.000 1.002 128 K CB -0.422 31.984 32.500 -0.157 0.000 0.743 128 K HN 0.519 nan 8.250 nan 0.000 0.445 129 R N 0.000 120.449 120.500 -0.085 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.142 56.100 0.070 0.000 0.921 129 R CB 0.000 30.335 30.300 0.059 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535