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 1uex_1_A DATA FIRST_RESID 3 DATA SEQUENCE GcLPDWSSYK GHcYKVFKKV GTWEDAEKFc VENSGHLASI DSKEEADFVT DATA SEQUENCE KLASQTLTKF VYDAWIGLRD ESKTQQCSPQ WTDGSSVVYE NVDEPTKcFG DATA SEQUENCE LDVHTEYRTW TDLPcGEKNP FIcKS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.914 174.900 0.023 0.000 0.946 3 G CA 0.000 45.125 45.100 0.041 0.000 0.502 4 c N 1.171 119.796 118.600 0.042 0.000 1.426 4 c HA 0.733 5.303 4.570 0.000 0.000 0.244 4 c C 1.119 175.200 174.090 -0.016 0.000 3.046 4 c CA -0.668 55.652 56.329 -0.016 0.000 1.838 4 c CB -1.193 41.312 42.510 -0.007 0.000 2.265 4 c HN 0.409 nan 8.230 nan 0.000 0.275 5 L N 1.539 122.718 121.223 -0.074 0.000 2.439 5 L HA 0.194 4.534 4.340 0.000 0.000 0.269 5 L C -1.489 175.462 176.870 0.135 0.000 1.179 5 L CA -1.019 53.810 54.840 -0.018 0.000 0.828 5 L CB -0.008 41.974 42.059 -0.127 0.000 1.106 5 L HN 0.378 nan 8.230 nan 0.000 0.467 6 P HA -0.201 nan 4.420 nan 0.000 0.216 6 P C 0.757 178.157 177.300 0.168 0.000 1.153 6 P CA 1.295 64.468 63.100 0.122 0.000 0.858 6 P CB -0.000 31.750 31.700 0.083 0.000 0.789 7 D N -2.775 117.765 120.400 0.234 0.000 2.392 7 D HA -0.123 4.517 4.640 0.000 0.000 0.228 7 D C 0.156 176.565 176.300 0.181 0.000 1.003 7 D CA 0.556 54.675 54.000 0.197 0.000 0.917 7 D CB -0.371 40.564 40.800 0.225 0.000 0.890 7 D HN 0.232 nan 8.370 nan 0.000 0.532 8 W N 0.321 121.622 121.300 0.000 0.000 2.804 8 W HA 0.524 5.184 4.660 0.000 0.000 0.352 8 W C -0.234 176.324 176.519 0.066 0.000 1.153 8 W CA -0.937 56.421 57.345 0.020 0.000 1.119 8 W CB 1.192 30.686 29.460 0.056 0.000 1.448 8 W HN -0.415 nan 8.180 nan 0.000 0.600 9 S N 0.674 116.603 115.700 0.383 0.000 2.647 9 S HA 0.443 4.913 4.470 0.000 0.000 0.300 9 S C -0.475 174.420 174.600 0.493 0.000 1.129 9 S CA -0.851 57.566 58.200 0.362 0.000 1.029 9 S CB 1.100 64.481 63.200 0.302 0.000 1.007 9 S HN 0.356 nan 8.310 nan 0.000 0.484 10 S N 2.376 118.299 115.700 0.372 0.000 2.601 10 S HA 0.762 5.232 4.470 0.000 0.000 0.271 10 S C -0.819 174.014 174.600 0.389 0.000 1.305 10 S CA -0.516 57.883 58.200 0.332 0.000 1.022 10 S CB 0.716 64.025 63.200 0.181 0.000 0.940 10 S HN 0.850 nan 8.310 nan 0.000 0.525 11 Y N 0.834 121.230 120.300 0.161 0.000 2.273 11 Y HA 0.243 4.793 4.550 0.000 0.000 0.316 11 Y C -0.222 175.720 175.900 0.071 0.000 1.294 11 Y CA -0.433 57.679 58.100 0.019 0.000 1.198 11 Y CB 0.494 38.763 38.460 -0.317 0.000 1.299 11 Y HN 1.040 nan 8.280 nan 0.000 0.413 12 K N 4.772 124.886 120.400 -0.477 0.000 3.077 12 K HA -0.188 4.132 4.320 0.000 0.000 0.264 12 K C 0.743 177.215 176.600 -0.214 0.000 1.008 12 K CA 1.532 57.589 56.287 -0.383 0.000 0.740 12 K CB -1.615 30.586 32.500 -0.499 0.000 1.273 12 K HN 2.118 nan 8.250 nan 0.000 0.477 13 G N 0.064 108.746 108.800 -0.197 0.000 2.179 13 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 13 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 13 G C -0.352 174.278 174.900 -0.450 0.000 1.010 13 G CA 0.763 45.693 45.100 -0.285 0.000 0.736 13 G HN 0.663 nan 8.290 nan 0.000 0.513 14 H N -1.603 117.457 119.070 -0.016 0.000 2.851 14 H HA 0.581 5.137 4.556 0.000 0.000 0.372 14 H C -0.635 174.603 175.328 -0.150 0.000 1.158 14 H CA -0.334 55.642 56.048 -0.121 0.000 1.159 14 H CB 1.835 31.486 29.762 -0.186 0.000 1.757 14 H HN 0.216 nan 8.280 nan 0.000 0.546 15 c N 3.438 122.002 118.600 -0.060 0.000 2.369 15 c HA 0.555 5.125 4.570 0.000 0.000 0.322 15 c C -0.572 173.661 174.090 0.237 0.000 1.258 15 c CA -0.805 55.611 56.329 0.145 0.000 1.487 15 c CB -0.907 41.698 42.510 0.158 0.000 2.165 15 c HN 0.582 nan 8.230 nan 0.000 0.483 16 Y N 0.917 121.525 120.300 0.513 0.000 2.621 16 Y HA 0.813 5.363 4.550 0.000 0.000 0.334 16 Y C 0.117 175.930 175.900 -0.146 0.000 1.074 16 Y CA -1.279 56.975 58.100 0.257 0.000 1.149 16 Y CB 1.080 39.645 38.460 0.176 0.000 1.302 16 Y HN 0.562 nan 8.280 nan 0.000 0.501 17 K N 0.350 120.488 120.400 -0.437 0.000 2.592 17 K HA 0.496 4.816 4.320 0.000 0.000 0.259 17 K C -2.479 173.496 176.600 -1.042 0.000 0.937 17 K CA -0.413 55.283 56.287 -0.985 0.000 0.874 17 K CB 1.617 32.885 32.500 -2.052 0.000 1.339 17 K HN 0.525 nan 8.250 nan 0.000 0.425 18 V N 4.733 124.105 119.914 -0.903 0.000 2.439 18 V HA 0.487 4.607 4.120 0.000 0.000 0.282 18 V C -0.646 174.829 176.094 -1.031 0.000 1.039 18 V CA -0.372 61.454 62.300 -0.790 0.000 0.913 18 V CB 0.648 32.144 31.823 -0.546 0.000 0.983 18 V HN 0.512 nan 8.190 nan 0.000 0.460 19 F N 3.780 123.313 119.950 -0.694 0.000 2.411 19 F HA 0.497 5.024 4.527 0.000 0.000 0.352 19 F C 1.225 176.707 175.800 -0.530 0.000 1.123 19 F CA -0.690 56.902 58.000 -0.680 0.000 1.044 19 F CB 1.533 39.900 39.000 -1.055 0.000 1.135 19 F HN 0.298 nan 8.300 nan 0.000 0.461 20 K N 1.990 122.243 120.400 -0.244 0.000 2.148 20 K HA -0.035 4.285 4.320 0.000 0.000 0.204 20 K C 0.212 176.694 176.600 -0.195 0.000 1.050 20 K CA 0.749 56.898 56.287 -0.230 0.000 0.942 20 K CB 0.036 32.419 32.500 -0.193 0.000 0.724 20 K HN 0.592 nan 8.250 nan 0.000 0.446 21 K N 1.391 121.712 120.400 -0.131 0.000 2.451 21 K HA 0.010 4.330 4.320 0.000 0.000 0.280 21 K C 0.447 177.047 176.600 0.001 0.000 1.020 21 K CA -0.217 56.020 56.287 -0.082 0.000 1.008 21 K CB 0.793 33.248 32.500 -0.074 0.000 0.917 21 K HN -0.085 nan 8.250 nan 0.000 0.478 22 V N -0.250 119.658 119.914 -0.011 0.000 3.336 22 V HA 0.823 4.943 4.120 0.000 0.000 0.304 22 V C 0.486 176.651 176.094 0.119 0.000 1.073 22 V CA -0.149 62.194 62.300 0.072 0.000 1.074 22 V CB 1.180 33.016 31.823 0.022 0.000 1.161 22 V HN 0.890 nan 8.190 nan 0.000 0.460 23 G N 0.384 109.279 108.800 0.159 0.000 2.404 23 G HA2 0.519 4.479 3.960 0.000 0.000 0.298 23 G HA3 0.519 4.479 3.960 0.000 0.000 0.298 23 G C -0.555 174.432 174.900 0.146 0.000 1.577 23 G CA -0.143 44.989 45.100 0.053 0.000 0.847 23 G HN 1.535 nan 8.290 nan 0.000 0.598 24 T N -1.583 113.005 114.554 0.057 0.000 2.795 24 T HA 0.114 4.464 4.350 0.000 0.000 0.314 24 T C 1.238 175.804 174.700 -0.224 0.000 1.069 24 T CA 0.729 62.869 62.100 0.068 0.000 1.071 24 T CB 1.116 69.992 68.868 0.014 0.000 0.988 24 T HN 0.841 nan 8.240 nan 0.000 0.543 25 W N 1.651 122.499 121.300 -0.752 0.000 2.321 25 W HA -0.117 4.543 4.660 0.000 0.000 0.306 25 W C 2.121 178.276 176.519 -0.607 0.000 1.217 25 W CA 1.731 58.339 57.345 -1.229 0.000 1.257 25 W CB -0.145 28.511 29.460 -1.341 0.000 1.145 25 W HN 0.833 nan 8.180 nan 0.000 0.509 26 E N 0.407 120.508 120.200 -0.165 0.000 2.000 26 E HA -0.254 4.096 4.350 0.000 0.000 0.199 26 E C 1.660 178.078 176.600 -0.303 0.000 1.011 26 E CA 2.022 58.326 56.400 -0.160 0.000 0.836 26 E CB -1.122 28.552 29.700 -0.042 0.000 0.778 26 E HN 0.261 nan 8.360 nan 0.000 0.462 27 D N 1.029 121.283 120.400 -0.243 0.000 2.133 27 D HA -0.189 4.451 4.640 0.000 0.000 0.192 27 D C 1.865 177.905 176.300 -0.433 0.000 1.001 27 D CA 1.804 55.652 54.000 -0.253 0.000 0.844 27 D CB -0.565 40.122 40.800 -0.188 0.000 0.944 27 D HN 0.254 nan 8.370 nan 0.000 0.447 28 A N 0.445 122.851 122.820 -0.689 0.000 1.948 28 A HA -0.267 4.053 4.320 0.000 0.000 0.220 28 A C 2.151 179.273 177.584 -0.768 0.000 1.177 28 A CA 2.203 53.493 52.037 -1.246 0.000 0.636 28 A CB -0.527 17.780 19.000 -1.155 0.000 0.815 28 A HN 0.231 nan 8.150 nan 0.000 0.449 29 E N 0.005 119.835 120.200 -0.615 0.000 2.076 29 E HA -0.056 4.294 4.350 0.000 0.000 0.190 29 E C 1.888 178.349 176.600 -0.231 0.000 0.979 29 E CA 1.384 57.526 56.400 -0.430 0.000 0.807 29 E CB -0.239 29.098 29.700 -0.606 0.000 0.761 29 E HN 0.570 nan 8.360 nan 0.000 0.454 30 K N -0.630 119.640 120.400 -0.217 0.000 2.211 30 K HA -0.157 4.163 4.320 0.000 0.000 0.204 30 K C 1.892 178.446 176.600 -0.076 0.000 1.047 30 K CA 1.303 57.515 56.287 -0.125 0.000 0.935 30 K CB -0.253 32.185 32.500 -0.104 0.000 0.728 30 K HN 0.203 nan 8.250 nan 0.000 0.452 31 F N 0.428 120.245 119.950 -0.222 0.000 2.262 31 F HA -0.102 4.425 4.527 0.000 0.000 0.292 31 F C 2.077 177.830 175.800 -0.078 0.000 1.081 31 F CA 0.717 58.624 58.000 -0.154 0.000 1.355 31 F CB -0.261 38.630 39.000 -0.183 0.000 1.069 31 F HN -0.073 nan 8.300 nan 0.000 0.506 32 c N 0.053 118.718 118.600 0.109 0.000 2.413 32 c HA -0.145 4.425 4.570 0.000 0.000 0.276 32 c C 2.798 176.825 174.090 -0.106 0.000 1.248 32 c CA 1.232 57.624 56.329 0.106 0.000 1.742 32 c CB -1.144 41.462 42.510 0.159 0.000 2.017 32 c HN 0.409 nan 8.230 nan 0.000 0.481 33 V N 0.397 120.209 119.914 -0.170 0.000 2.427 33 V HA -0.168 3.952 4.120 0.000 0.000 0.248 33 V C 2.322 178.280 176.094 -0.227 0.000 1.051 33 V CA 1.976 64.135 62.300 -0.235 0.000 1.048 33 V CB -0.681 31.038 31.823 -0.173 0.000 0.666 33 V HN 0.454 nan 8.190 nan 0.000 0.456 34 E N 0.686 120.731 120.200 -0.257 0.000 2.401 34 E HA -0.128 4.222 4.350 0.000 0.000 0.199 34 E C 0.962 177.371 176.600 -0.319 0.000 1.023 34 E CA 0.677 56.906 56.400 -0.285 0.000 0.859 34 E CB -0.283 29.208 29.700 -0.348 0.000 0.780 34 E HN 0.686 nan 8.360 nan 0.000 0.523 35 N N -0.874 117.636 118.700 -0.316 0.000 2.328 35 N HA 0.142 4.882 4.740 0.000 0.000 0.247 35 N C -1.090 174.294 175.510 -0.209 0.000 1.165 35 N CA 0.084 52.985 53.050 -0.249 0.000 0.873 35 N CB 1.007 39.411 38.487 -0.138 0.000 1.125 35 N HN -0.191 nan 8.380 nan 0.000 0.513 36 S N -0.415 115.161 115.700 -0.205 0.000 3.628 36 S HA -0.074 4.396 4.470 0.000 0.000 0.373 36 S C 0.471 174.953 174.600 -0.198 0.000 0.968 36 S CA 0.713 58.798 58.200 -0.193 0.000 1.215 36 S CB -1.338 61.761 63.200 -0.169 0.000 0.912 36 S HN 0.782 nan 8.310 nan 0.000 0.495 37 G N -0.396 108.240 108.800 -0.273 0.000 2.500 37 G HA2 0.677 4.637 3.960 0.000 0.000 0.299 37 G HA3 0.677 4.637 3.960 0.000 0.000 0.299 37 G C -1.272 173.293 174.900 -0.558 0.000 1.242 37 G CA -0.631 44.300 45.100 -0.281 0.000 0.859 37 G HN 0.449 nan 8.290 nan 0.000 0.481 38 H N -1.787 117.316 119.070 0.055 0.000 2.942 38 H HA 0.595 5.152 4.556 0.000 0.000 0.316 38 H C -0.371 174.993 175.328 0.061 0.000 1.323 38 H CA -0.862 55.196 56.048 0.017 0.000 1.144 38 H CB 1.362 31.117 29.762 -0.012 0.000 1.866 38 H HN 0.412 nan 8.280 nan 0.000 0.545 39 L N 1.409 122.716 121.223 0.141 0.000 2.456 39 L HA 0.284 4.624 4.340 0.000 0.000 0.272 39 L C 0.581 177.541 176.870 0.149 0.000 1.189 39 L CA -0.510 54.401 54.840 0.118 0.000 0.846 39 L CB 0.383 42.415 42.059 -0.044 0.000 1.111 39 L HN 0.737 nan 8.230 nan 0.000 0.475 40 A N 2.960 125.891 122.820 0.185 0.000 2.587 40 A HA 0.236 4.556 4.320 0.000 0.000 0.233 40 A C 0.303 177.953 177.584 0.110 0.000 1.049 40 A CA 0.384 52.537 52.037 0.194 0.000 0.754 40 A CB -0.045 19.097 19.000 0.236 0.000 0.977 40 A HN 0.736 nan 8.150 nan 0.000 0.509 41 S N 1.648 117.413 115.700 0.108 0.000 2.557 41 S HA 0.706 5.176 4.470 0.000 0.000 0.291 41 S C -0.668 173.999 174.600 0.111 0.000 1.116 41 S CA -0.679 57.551 58.200 0.051 0.000 0.992 41 S CB 0.968 64.185 63.200 0.028 0.000 1.028 41 S HN 0.555 nan 8.310 nan 0.000 0.484 42 I N 3.042 123.689 120.570 0.129 0.000 2.359 42 I HA 0.386 4.556 4.170 0.000 0.000 0.294 42 I C 0.191 176.465 176.117 0.262 0.000 0.987 42 I CA -0.540 60.916 61.300 0.260 0.000 1.225 42 I CB 1.447 39.732 38.000 0.474 0.000 1.366 42 I HN 0.789 nan 8.210 nan 0.000 0.466 43 D N 2.523 123.054 120.400 0.218 0.000 3.084 43 D HA 0.045 4.685 4.640 0.000 0.000 0.294 43 D C 0.691 177.085 176.300 0.157 0.000 1.165 43 D CA 0.615 54.720 54.000 0.175 0.000 1.008 43 D CB 0.464 41.353 40.800 0.148 0.000 1.266 43 D HN 0.579 nan 8.370 nan 0.000 0.449 44 S N 0.809 116.607 115.700 0.163 0.000 2.693 44 S HA 0.218 4.688 4.470 0.000 0.000 0.276 44 S C 0.956 175.633 174.600 0.129 0.000 1.192 44 S CA -0.651 57.630 58.200 0.134 0.000 0.994 44 S CB 1.950 65.237 63.200 0.146 0.000 1.012 44 S HN 0.145 nan 8.310 nan 0.000 0.550 45 K N -0.076 120.379 120.400 0.091 0.000 2.366 45 K HA 0.069 4.389 4.320 0.000 0.000 0.198 45 K C 1.020 177.677 176.600 0.094 0.000 1.044 45 K CA 0.761 57.090 56.287 0.070 0.000 0.973 45 K CB -0.157 32.365 32.500 0.036 0.000 0.767 45 K HN 0.499 nan 8.250 nan 0.000 0.475 46 E N 2.152 122.425 120.200 0.122 0.000 2.006 46 E HA -0.170 4.180 4.350 0.000 0.000 0.192 46 E C 1.856 178.549 176.600 0.155 0.000 0.993 46 E CA 1.393 57.885 56.400 0.153 0.000 0.808 46 E CB -0.173 29.647 29.700 0.200 0.000 0.764 46 E HN 0.441 nan 8.360 nan 0.000 0.449 47 E N 0.009 120.327 120.200 0.197 0.000 2.333 47 E HA -0.240 4.110 4.350 0.000 0.000 0.200 47 E C 1.625 178.291 176.600 0.110 0.000 1.010 47 E CA 0.825 57.297 56.400 0.119 0.000 0.841 47 E CB -0.017 29.847 29.700 0.274 0.000 0.757 47 E HN 0.253 nan 8.360 nan 0.000 0.508 48 A N 1.967 124.872 122.820 0.142 0.000 1.832 48 A HA -0.189 4.131 4.320 0.000 0.000 0.214 48 A C 1.987 179.632 177.584 0.101 0.000 1.204 48 A CA 1.516 53.648 52.037 0.158 0.000 0.606 48 A CB -0.675 18.415 19.000 0.150 0.000 0.849 48 A HN 0.545 nan 8.150 nan 0.000 0.445 49 D N -0.909 119.540 120.400 0.082 0.000 2.263 49 D HA -0.206 4.434 4.640 0.000 0.000 0.208 49 D C 1.693 178.003 176.300 0.016 0.000 0.971 49 D CA 1.351 55.384 54.000 0.055 0.000 0.867 49 D CB -0.435 40.401 40.800 0.058 0.000 0.929 49 D HN 0.372 nan 8.370 nan 0.000 0.492 50 F N 1.962 121.813 119.950 -0.164 0.000 2.051 50 F HA -0.159 4.368 4.527 0.000 0.000 0.296 50 F C 2.264 177.878 175.800 -0.310 0.000 1.122 50 F CA 1.333 59.149 58.000 -0.307 0.000 1.201 50 F CB -0.549 38.069 39.000 -0.638 0.000 0.978 50 F HN -0.154 nan 8.300 nan 0.000 0.472 51 V N 0.240 119.928 119.914 -0.377 0.000 2.720 51 V HA -0.285 3.835 4.120 0.000 0.000 0.256 51 V C 2.163 178.072 176.094 -0.308 0.000 1.082 51 V CA 2.159 64.194 62.300 -0.442 0.000 1.101 51 V CB -1.326 30.379 31.823 -0.196 0.000 0.693 51 V HN 0.497 nan 8.190 nan 0.000 0.479 52 T N -0.284 114.174 114.554 -0.160 0.000 2.770 52 T HA -0.140 4.210 4.350 0.000 0.000 0.263 52 T C 1.914 176.563 174.700 -0.086 0.000 1.039 52 T CA 1.277 63.354 62.100 -0.038 0.000 1.142 52 T CB -0.126 68.775 68.868 0.055 0.000 0.868 52 T HN 0.501 nan 8.240 nan 0.000 0.435 53 K N 0.818 121.121 120.400 -0.163 0.000 1.985 53 K HA 0.018 4.338 4.320 0.000 0.000 0.210 53 K C 2.243 178.676 176.600 -0.278 0.000 1.047 53 K CA 0.897 57.086 56.287 -0.162 0.000 0.932 53 K CB -0.592 31.804 32.500 -0.174 0.000 0.716 53 K HN 0.065 nan 8.250 nan 0.000 0.439 54 L N 1.284 122.193 121.223 -0.523 0.000 2.089 54 L HA -0.266 4.074 4.340 0.000 0.000 0.213 54 L C 2.214 178.830 176.870 -0.424 0.000 1.079 54 L CA 1.984 56.484 54.840 -0.566 0.000 0.758 54 L CB -0.501 41.042 42.059 -0.860 0.000 0.891 54 L HN 0.220 nan 8.230 nan 0.000 0.433 55 A N -2.364 120.208 122.820 -0.413 0.000 1.898 55 A HA -0.132 4.188 4.320 0.000 0.000 0.214 55 A C 2.458 179.807 177.584 -0.390 0.000 1.183 55 A CA 1.404 53.138 52.037 -0.506 0.000 0.622 55 A CB -0.905 17.671 19.000 -0.708 0.000 0.824 55 A HN 0.470 nan 8.150 nan 0.000 0.444 56 S N -0.445 115.175 115.700 -0.134 0.000 2.370 56 S HA -0.257 4.213 4.470 0.000 0.000 0.226 56 S C 2.134 176.741 174.600 0.012 0.000 1.033 56 S CA 1.917 60.170 58.200 0.088 0.000 1.011 56 S CB -0.378 62.982 63.200 0.266 0.000 0.852 56 S HN 0.657 nan 8.310 nan 0.000 0.457 57 Q N -0.364 119.396 119.800 -0.067 0.000 2.119 57 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 57 Q C 2.239 178.175 176.000 -0.107 0.000 0.972 57 Q CA 1.939 57.701 55.803 -0.069 0.000 0.847 57 Q CB -0.243 28.430 28.738 -0.107 0.000 0.903 57 Q HN 0.589 nan 8.270 nan 0.000 0.433 58 T N 0.737 115.179 114.554 -0.188 0.000 2.814 58 T HA 0.063 4.413 4.350 0.000 0.000 0.254 58 T C 1.095 175.675 174.700 -0.200 0.000 1.037 58 T CA 0.524 62.495 62.100 -0.214 0.000 1.143 58 T CB 0.051 68.737 68.868 -0.304 0.000 0.866 58 T HN 0.124 nan 8.240 nan 0.000 0.431 59 L N 3.693 124.766 121.223 -0.249 0.000 2.955 59 L HA 0.196 4.536 4.340 0.000 0.000 0.238 59 L C 0.476 177.227 176.870 -0.197 0.000 1.359 59 L CA -0.413 54.294 54.840 -0.222 0.000 1.214 59 L CB -0.989 40.913 42.059 -0.262 0.000 1.600 59 L HN 0.286 nan 8.230 nan 0.000 0.442 60 T N -1.422 113.086 114.554 -0.077 0.000 2.825 60 T HA 0.174 4.524 4.350 0.000 0.000 0.270 60 T C 0.742 175.514 174.700 0.121 0.000 0.919 60 T CA -0.202 61.946 62.100 0.081 0.000 1.159 60 T CB 0.098 69.019 68.868 0.089 0.000 0.889 60 T HN 0.786 nan 8.240 nan 0.000 0.565 61 K N 1.041 121.584 120.400 0.238 0.000 1.580 61 K HA 0.011 4.331 4.320 0.000 0.000 0.094 61 K C -0.395 176.412 176.600 0.345 0.000 2.352 61 K CA -0.559 55.865 56.287 0.228 0.000 1.084 61 K CB -0.574 31.996 32.500 0.117 0.000 2.614 61 K HN 0.332 nan 8.250 nan 0.000 0.379 62 F N 1.824 121.795 119.950 0.036 0.000 2.572 62 F HA -0.167 4.360 4.527 0.000 0.000 0.282 62 F C 0.677 176.452 175.800 -0.041 0.000 1.047 62 F CA 0.880 58.844 58.000 -0.059 0.000 1.022 62 F CB -1.024 37.892 39.000 -0.140 0.000 1.226 62 F HN 0.180 nan 8.300 nan 0.000 0.827 63 V N 0.103 120.070 119.914 0.089 0.000 3.509 63 V HA 0.318 4.438 4.120 0.000 0.000 0.286 63 V C -0.476 175.516 176.094 -0.170 0.000 1.618 63 V CA 0.185 62.485 62.300 -0.001 0.000 1.088 63 V CB 0.308 32.149 31.823 0.030 0.000 0.909 63 V HN 0.327 nan 8.190 nan 0.000 0.429 64 Y N 0.539 120.803 120.300 -0.060 0.000 2.499 64 Y HA 0.693 5.243 4.550 0.000 0.000 0.347 64 Y C -0.219 175.659 175.900 -0.037 0.000 0.987 64 Y CA -0.983 57.073 58.100 -0.074 0.000 1.044 64 Y CB 1.633 40.054 38.460 -0.065 0.000 1.245 64 Y HN 0.104 nan 8.280 nan 0.000 0.461 65 D N 1.453 121.869 120.400 0.028 0.000 2.210 65 D HA 0.542 5.182 4.640 0.000 0.000 0.249 65 D C -0.798 175.432 176.300 -0.116 0.000 1.062 65 D CA -0.224 53.761 54.000 -0.027 0.000 0.891 65 D CB 1.724 42.391 40.800 -0.221 0.000 1.186 65 D HN 0.590 nan 8.370 nan 0.000 0.432 66 A N 2.344 125.105 122.820 -0.098 0.000 2.271 66 A HA 0.365 4.685 4.320 0.000 0.000 0.317 66 A C -0.585 176.998 177.584 -0.001 0.000 1.245 66 A CA -0.749 51.199 52.037 -0.149 0.000 0.857 66 A CB 0.225 19.043 19.000 -0.302 0.000 1.175 66 A HN 0.565 nan 8.150 nan 0.000 0.512 67 W N 2.667 124.054 121.300 0.145 0.000 2.193 67 W HA 0.397 5.057 4.660 0.000 0.000 0.338 67 W C 0.590 177.189 176.519 0.133 0.000 1.310 67 W CA -0.083 57.375 57.345 0.188 0.000 1.243 67 W CB 0.457 30.027 29.460 0.183 0.000 1.165 67 W HN 0.626 nan 8.180 nan 0.000 0.566 68 I N -0.286 120.571 120.570 0.478 0.000 3.294 68 I HA 0.741 4.911 4.170 0.000 0.000 0.311 68 I C 0.842 177.115 176.117 0.260 0.000 1.111 68 I CA -1.437 59.996 61.300 0.222 0.000 0.976 68 I CB 1.440 39.433 38.000 -0.011 0.000 1.260 68 I HN 0.476 nan 8.210 nan 0.000 0.474 69 G N 1.853 110.732 108.800 0.132 0.000 3.474 69 G HA2 0.413 4.373 3.960 0.000 0.000 0.269 69 G HA3 0.413 4.373 3.960 0.000 0.000 0.269 69 G C -0.564 174.482 174.900 0.243 0.000 1.339 69 G CA 0.124 45.322 45.100 0.162 0.000 1.258 69 G HN 0.354 nan 8.290 nan 0.000 0.560 70 L N 0.847 122.246 121.223 0.295 0.000 2.362 70 L HA 0.849 5.189 4.340 0.000 0.000 0.275 70 L C -0.108 176.902 176.870 0.234 0.000 0.998 70 L CA -1.057 53.869 54.840 0.143 0.000 0.820 70 L CB 1.457 43.411 42.059 -0.174 0.000 1.270 70 L HN 0.445 nan 8.230 nan 0.000 0.415 71 R N 1.236 121.783 120.500 0.080 0.000 2.831 71 R HA 0.653 4.993 4.340 0.000 0.000 0.266 71 R C -1.494 174.813 176.300 0.011 0.000 1.051 71 R CA -0.932 55.094 56.100 -0.123 0.000 0.943 71 R CB 0.865 30.693 30.300 -0.786 0.000 1.228 71 R HN 0.391 nan 8.270 nan 0.000 0.467 72 D N 0.365 120.746 120.400 -0.032 0.000 2.412 72 D HA 0.137 4.777 4.640 0.000 0.000 0.224 72 D C 0.164 176.430 176.300 -0.058 0.000 1.093 72 D CA -0.358 53.650 54.000 0.013 0.000 0.850 72 D CB 1.277 42.099 40.800 0.036 0.000 1.046 72 D HN 0.534 nan 8.370 nan 0.000 0.507 73 E N 1.379 121.559 120.200 -0.033 0.000 2.265 73 E HA -0.079 4.271 4.350 0.000 0.000 0.196 73 E C 0.296 176.876 176.600 -0.033 0.000 0.996 73 E CA 0.377 56.758 56.400 -0.033 0.000 0.832 73 E CB -0.192 29.500 29.700 -0.013 0.000 0.756 73 E HN 0.362 nan 8.360 nan 0.000 0.491 74 S N 1.980 117.662 115.700 -0.029 0.000 2.817 74 S HA -0.106 4.364 4.470 0.000 0.000 0.333 74 S C 1.300 175.878 174.600 -0.037 0.000 1.227 74 S CA 0.172 58.353 58.200 -0.031 0.000 1.027 74 S CB 0.556 63.734 63.200 -0.035 0.000 0.732 74 S HN 0.133 nan 8.310 nan 0.000 0.499 75 K N 1.497 121.880 120.400 -0.028 0.000 2.217 75 K HA -0.043 4.277 4.320 0.000 0.000 0.202 75 K C 1.361 177.942 176.600 -0.031 0.000 1.051 75 K CA 0.791 57.063 56.287 -0.025 0.000 0.952 75 K CB -0.612 31.881 32.500 -0.013 0.000 0.736 75 K HN 0.866 nan 8.250 nan 0.000 0.453 76 T N -1.368 113.162 114.554 -0.039 0.000 2.874 76 T HA 0.181 4.531 4.350 0.000 0.000 0.281 76 T C 1.284 175.944 174.700 -0.067 0.000 0.994 76 T CA -0.643 61.427 62.100 -0.050 0.000 1.015 76 T CB 1.612 70.445 68.868 -0.058 0.000 1.028 76 T HN 0.043 nan 8.240 nan 0.000 0.523 77 Q N 0.646 120.400 119.800 -0.077 0.000 1.956 77 Q HA -0.150 4.190 4.340 0.000 0.000 0.208 77 Q C 0.829 176.774 176.000 -0.092 0.000 0.998 77 Q CA 1.647 57.399 55.803 -0.085 0.000 0.855 77 Q CB -0.214 28.466 28.738 -0.095 0.000 0.928 77 Q HN 0.859 nan 8.270 nan 0.000 0.418 78 Q N -0.567 119.171 119.800 -0.105 0.000 2.180 78 Q HA 0.195 4.535 4.340 0.000 0.000 0.241 78 Q C 0.561 176.501 176.000 -0.100 0.000 0.970 78 Q CA -0.277 55.463 55.803 -0.105 0.000 0.919 78 Q CB 0.938 29.601 28.738 -0.125 0.000 1.222 78 Q HN 0.335 nan 8.270 nan 0.000 0.482 79 C N -0.287 118.963 119.300 -0.082 0.000 2.697 79 C HA 0.318 4.778 4.460 0.000 0.000 0.267 79 C C 0.763 175.701 174.990 -0.087 0.000 1.278 79 C CA 0.039 59.017 59.018 -0.067 0.000 1.708 79 C CB -0.752 26.973 27.740 -0.026 0.000 1.860 79 C HN 0.754 nan 8.230 nan 0.000 0.589 80 S N 2.520 118.139 115.700 -0.134 0.000 2.465 80 S HA 0.274 4.744 4.470 0.000 0.000 0.280 80 S C -0.546 173.944 174.600 -0.183 0.000 1.232 80 S CA -0.666 57.436 58.200 -0.164 0.000 1.066 80 S CB 0.932 63.989 63.200 -0.239 0.000 0.929 80 S HN 0.628 nan 8.310 nan 0.000 0.494 81 P HA 0.051 nan 4.420 nan 0.000 0.226 81 P C 0.057 177.313 177.300 -0.073 0.000 1.161 81 P CA 0.513 63.565 63.100 -0.081 0.000 0.804 81 P CB 0.330 32.007 31.700 -0.038 0.000 0.829 82 Q N -1.244 118.504 119.800 -0.086 0.000 2.387 82 Q HA 0.439 4.779 4.340 0.000 0.000 0.273 82 Q C -1.133 174.827 176.000 -0.067 0.000 1.089 82 Q CA -0.501 55.294 55.803 -0.013 0.000 0.824 82 Q CB 1.220 29.979 28.738 0.035 0.000 1.367 82 Q HN -0.073 nan 8.270 nan 0.000 0.443 83 W N -0.190 121.120 121.300 0.016 0.000 2.225 83 W HA 0.233 4.893 4.660 0.000 0.000 0.377 83 W C 1.594 178.122 176.519 0.014 0.000 1.418 83 W CA 0.208 57.563 57.345 0.017 0.000 1.562 83 W CB 0.506 29.978 29.460 0.021 0.000 1.297 83 W HN 0.773 nan 8.180 nan 0.000 0.686 84 T N -2.689 112.055 114.554 0.317 0.000 2.995 84 T HA -0.191 4.159 4.350 0.000 0.000 0.269 84 T C 0.872 175.657 174.700 0.142 0.000 1.091 84 T CA 1.482 63.687 62.100 0.174 0.000 1.128 84 T CB -0.332 68.625 68.868 0.148 0.000 0.891 84 T HN 0.470 nan 8.240 nan 0.000 0.492 85 D N 0.860 121.358 120.400 0.164 0.000 2.340 85 D HA 0.237 4.877 4.640 0.000 0.000 0.220 85 D C 1.650 178.004 176.300 0.090 0.000 1.039 85 D CA 0.539 54.593 54.000 0.091 0.000 0.866 85 D CB -0.656 40.166 40.800 0.037 0.000 0.913 85 D HN 0.590 nan 8.370 nan 0.000 0.523 86 G N -0.385 108.495 108.800 0.133 0.000 2.175 86 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 86 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 86 G C 0.336 175.318 174.900 0.136 0.000 0.982 86 G CA 0.151 45.318 45.100 0.111 0.000 0.641 86 G HN 0.405 nan 8.290 nan 0.000 0.527 87 S N 0.331 116.139 115.700 0.180 0.000 2.562 87 S HA 0.496 4.967 4.470 0.000 0.000 0.281 87 S C 0.717 175.523 174.600 0.344 0.000 1.333 87 S CA 0.620 58.933 58.200 0.188 0.000 1.052 87 S CB 1.508 64.727 63.200 0.033 0.000 0.884 87 S HN 0.734 nan 8.310 nan 0.000 0.506 88 S N 1.942 117.787 115.700 0.240 0.000 2.548 88 S HA 0.218 4.688 4.470 0.000 0.000 0.277 88 S C -0.118 174.680 174.600 0.330 0.000 1.315 88 S CA -0.802 57.527 58.200 0.215 0.000 1.050 88 S CB 0.268 63.544 63.200 0.127 0.000 0.918 88 S HN 0.462 nan 8.310 nan 0.000 0.497 89 V N 7.364 127.417 119.914 0.231 0.000 2.364 89 V HA 0.099 4.219 4.120 0.000 0.000 0.252 89 V C 0.994 177.201 176.094 0.189 0.000 1.075 89 V CA 0.005 62.450 62.300 0.241 0.000 1.033 89 V CB 0.162 31.923 31.823 -0.102 0.000 1.116 89 V HN 0.841 nan 8.190 nan 0.000 0.488 90 V N 4.147 124.217 119.914 0.260 0.000 2.484 90 V HA 0.059 4.179 4.120 0.000 0.000 0.236 90 V C 0.639 176.859 176.094 0.210 0.000 1.062 90 V CA 0.592 63.005 62.300 0.188 0.000 1.081 90 V CB -0.150 31.776 31.823 0.172 0.000 0.751 90 V HN 0.738 nan 8.190 nan 0.000 0.484 91 Y N 1.559 121.940 120.300 0.135 0.000 2.307 91 Y HA 0.545 5.095 4.550 0.000 0.000 0.324 91 Y C 0.025 176.017 175.900 0.152 0.000 1.238 91 Y CA -0.512 57.655 58.100 0.112 0.000 1.280 91 Y CB 0.787 39.298 38.460 0.086 0.000 1.248 91 Y HN 0.318 nan 8.280 nan 0.000 0.508 92 E N 2.356 122.131 120.200 -0.708 0.000 2.446 92 E HA 0.254 4.604 4.350 0.000 0.000 0.276 92 E C -1.315 174.842 176.600 -0.739 0.000 0.969 92 E CA -0.938 55.126 56.400 -0.560 0.000 0.800 92 E CB 2.067 31.626 29.700 -0.234 0.000 1.341 92 E HN 0.753 nan 8.360 nan 0.000 0.460 93 N N 0.477 118.954 118.700 -0.371 0.000 2.423 93 N HA 0.098 4.838 4.740 0.000 0.000 0.262 93 N C -1.279 174.175 175.510 -0.093 0.000 1.467 93 N CA 0.045 52.965 53.050 -0.217 0.000 0.847 93 N CB 0.939 39.344 38.487 -0.136 0.000 1.394 93 N HN 0.065 nan 8.380 nan 0.000 0.495 94 V N 1.544 121.400 119.914 -0.096 0.000 2.509 94 V HA -0.076 4.044 4.120 0.000 0.000 0.297 94 V C 1.509 177.577 176.094 -0.045 0.000 1.014 94 V CA 0.471 62.734 62.300 -0.062 0.000 1.127 94 V CB 0.848 32.626 31.823 -0.074 0.000 0.925 94 V HN 0.365 nan 8.190 nan 0.000 0.480 95 D N 3.671 124.055 120.400 -0.026 0.000 2.158 95 D HA -0.179 4.461 4.640 0.000 0.000 0.197 95 D C 0.942 177.232 176.300 -0.018 0.000 0.995 95 D CA 1.894 55.885 54.000 -0.015 0.000 0.846 95 D CB 0.393 41.189 40.800 -0.007 0.000 0.941 95 D HN 0.867 nan 8.370 nan 0.000 0.456 96 E N -0.462 119.722 120.200 -0.026 0.000 2.640 96 E HA 0.188 4.538 4.350 0.000 0.000 0.360 96 E C -2.696 173.880 176.600 -0.041 0.000 1.014 96 E CA -1.280 55.104 56.400 -0.026 0.000 0.757 96 E CB 1.311 31.002 29.700 -0.014 0.000 1.565 96 E HN -0.026 nan 8.360 nan 0.000 0.381 97 P HA 0.088 nan 4.420 nan 0.000 0.271 97 P C -0.493 176.755 177.300 -0.087 0.000 1.218 97 P CA -0.079 62.977 63.100 -0.074 0.000 0.780 97 P CB 0.956 32.608 31.700 -0.081 0.000 0.901 98 T N -0.951 113.535 114.554 -0.115 0.000 2.893 98 T HA 0.411 4.761 4.350 0.000 0.000 0.324 98 T C 0.256 174.803 174.700 -0.254 0.000 1.082 98 T CA -0.829 61.176 62.100 -0.158 0.000 0.983 98 T CB 0.696 69.472 68.868 -0.154 0.000 1.005 98 T HN 0.305 nan 8.240 nan 0.000 0.475 99 K N 1.011 121.244 120.400 -0.279 0.000 2.438 99 K HA 0.330 4.650 4.320 0.000 0.000 0.205 99 K C -0.450 175.868 176.600 -0.471 0.000 1.033 99 K CA -0.367 55.726 56.287 -0.323 0.000 1.089 99 K CB 0.582 32.939 32.500 -0.238 0.000 0.857 99 K HN 0.542 nan 8.250 nan 0.000 0.522 100 c N 1.275 119.551 118.600 -0.541 0.000 2.340 100 c HA 0.525 5.095 4.570 0.000 0.000 0.323 100 c C -0.363 173.624 174.090 -0.172 0.000 1.260 100 c CA -1.119 54.810 56.329 -0.668 0.000 1.464 100 c CB -0.354 41.462 42.510 -1.156 0.000 2.156 100 c HN 0.194 nan 8.230 nan 0.000 0.476 101 F N 1.671 121.659 119.950 0.063 0.000 2.378 101 F HA 0.736 5.263 4.527 0.000 0.000 0.325 101 F C 0.995 177.041 175.800 0.410 0.000 1.097 101 F CA 0.133 58.267 58.000 0.223 0.000 1.079 101 F CB 1.070 40.122 39.000 0.087 0.000 1.240 101 F HN 0.731 nan 8.300 nan 0.000 0.519 102 G N 0.629 109.685 108.800 0.425 0.000 2.673 102 G HA2 0.486 4.446 3.960 0.000 0.000 0.292 102 G HA3 0.486 4.446 3.960 0.000 0.000 0.292 102 G C -1.730 173.286 174.900 0.194 0.000 1.450 102 G CA -1.076 44.188 45.100 0.272 0.000 0.837 102 G HN 0.584 nan 8.290 nan 0.000 0.505 103 L N 1.861 123.181 121.223 0.162 0.000 2.615 103 L HA 0.069 4.409 4.340 0.000 0.000 0.271 103 L C 0.282 177.328 176.870 0.293 0.000 1.183 103 L CA -0.314 54.693 54.840 0.278 0.000 0.933 103 L CB 0.391 42.584 42.059 0.224 0.000 1.199 103 L HN 0.467 nan 8.230 nan 0.000 0.487 104 D N 3.317 123.871 120.400 0.257 0.000 2.363 104 D HA -0.044 4.596 4.640 0.000 0.000 0.263 104 D C 0.789 177.080 176.300 -0.014 0.000 1.258 104 D CA 0.196 54.260 54.000 0.107 0.000 0.907 104 D CB 1.556 42.434 40.800 0.131 0.000 1.107 104 D HN 0.326 nan 8.370 nan 0.000 0.495 105 V N 4.946 124.722 119.914 -0.230 0.000 2.970 105 V HA -0.161 3.959 4.120 0.000 0.000 0.260 105 V C 1.262 177.185 176.094 -0.285 0.000 1.100 105 V CA 1.496 63.469 62.300 -0.545 0.000 1.122 105 V CB -0.590 30.926 31.823 -0.511 0.000 0.721 105 V HN 0.598 nan 8.190 nan 0.000 0.483 106 H N -0.207 118.821 119.070 -0.069 0.000 2.543 106 H HA 0.076 4.632 4.556 0.000 0.000 0.269 106 H C 1.511 176.815 175.328 -0.040 0.000 1.005 106 H CA 0.892 56.911 56.048 -0.048 0.000 1.146 106 H CB 0.184 29.925 29.762 -0.034 0.000 1.353 106 H HN 0.644 nan 8.280 nan 0.000 0.595 107 T N -3.071 111.511 114.554 0.046 0.000 3.262 107 T HA 0.124 4.474 4.350 0.000 0.000 0.300 107 T C 0.264 174.978 174.700 0.022 0.000 0.959 107 T CA -0.440 61.681 62.100 0.035 0.000 0.936 107 T CB 0.184 69.087 68.868 0.058 0.000 1.169 107 T HN 0.341 nan 8.240 nan 0.000 0.532 108 E N 0.553 120.751 120.200 -0.003 0.000 2.759 108 E HA -0.219 4.131 4.350 0.000 0.000 0.280 108 E C -0.793 175.913 176.600 0.177 0.000 1.009 108 E CA 0.400 56.864 56.400 0.106 0.000 0.849 108 E CB -2.195 27.538 29.700 0.054 0.000 1.415 108 E HN 0.606 nan 8.360 nan 0.000 0.412 109 Y N -2.827 117.571 120.300 0.164 0.000 4.668 109 Y HA -0.334 4.216 4.550 0.000 0.000 0.234 109 Y C 1.534 177.505 175.900 0.118 0.000 1.056 109 Y CA 1.497 59.654 58.100 0.095 0.000 2.025 109 Y CB -2.170 36.301 38.460 0.018 0.000 1.613 109 Y HN 0.309 nan 8.280 nan 0.000 0.653 110 R N -0.950 119.685 120.500 0.225 0.000 2.223 110 R HA 0.160 4.500 4.340 0.000 0.000 0.198 110 R C 0.602 176.981 176.300 0.131 0.000 0.984 110 R CA 1.045 57.239 56.100 0.158 0.000 1.018 110 R CB 0.325 30.677 30.300 0.087 0.000 0.945 110 R HN 0.142 nan 8.270 nan 0.000 0.479 111 T N 0.390 115.040 114.554 0.160 0.000 2.943 111 T HA 0.272 4.622 4.350 0.000 0.000 0.284 111 T C -0.790 174.133 174.700 0.371 0.000 1.015 111 T CA -0.437 61.743 62.100 0.135 0.000 1.042 111 T CB 1.359 70.290 68.868 0.104 0.000 1.055 111 T HN 0.038 nan 8.240 nan 0.000 0.500 112 W N 1.503 122.883 121.300 0.133 0.000 2.496 112 W HA 0.606 5.266 4.660 0.000 0.000 0.327 112 W C 0.427 177.090 176.519 0.238 0.000 1.086 112 W CA -0.862 56.600 57.345 0.195 0.000 1.222 112 W CB 0.745 30.316 29.460 0.185 0.000 1.304 112 W HN 0.503 nan 8.180 nan 0.000 0.547 113 T N 3.062 117.900 114.554 0.473 0.000 2.921 113 T HA 0.239 4.589 4.350 0.000 0.000 0.297 113 T C -0.478 174.326 174.700 0.173 0.000 1.013 113 T CA -0.729 61.552 62.100 0.302 0.000 0.990 113 T CB 0.489 69.451 68.868 0.156 0.000 1.023 113 T HN 0.440 nan 8.240 nan 0.000 0.447 114 D N 4.584 124.923 120.400 -0.102 0.000 2.382 114 D HA 0.395 5.035 4.640 0.000 0.000 0.240 114 D C -0.092 176.056 176.300 -0.254 0.000 1.146 114 D CA -0.200 53.354 54.000 -0.743 0.000 0.897 114 D CB 1.092 41.308 40.800 -0.974 0.000 1.197 114 D HN 0.481 nan 8.370 nan 0.000 0.432 115 L N -0.458 120.664 121.223 -0.168 0.000 2.600 115 L HA 0.340 4.680 4.340 0.000 0.000 0.257 115 L C -2.742 174.185 176.870 0.095 0.000 1.048 115 L CA -2.328 52.523 54.840 0.018 0.000 0.869 115 L CB 2.739 44.831 42.059 0.054 0.000 1.482 115 L HN 0.151 nan 8.230 nan 0.000 0.408 116 P HA 0.095 nan 4.420 nan 0.000 0.271 116 P C -0.999 176.423 177.300 0.203 0.000 1.233 116 P CA -0.403 62.753 63.100 0.095 0.000 0.764 116 P CB 0.220 31.965 31.700 0.075 0.000 0.825 117 c N 3.927 122.539 118.600 0.019 0.000 2.651 117 c HA 0.462 5.032 4.570 0.000 0.000 0.410 117 c C 1.783 175.908 174.090 0.058 0.000 1.372 117 c CA 1.317 57.608 56.329 -0.064 0.000 1.707 117 c CB -1.093 41.289 42.510 -0.212 0.000 2.501 117 c HN 0.969 nan 8.230 nan 0.000 0.598 118 G N 2.601 111.493 108.800 0.153 0.000 2.367 118 G HA2 -0.143 3.817 3.960 0.000 0.000 0.181 118 G HA3 -0.143 3.817 3.960 0.000 0.000 0.181 118 G C -0.124 174.899 174.900 0.204 0.000 1.000 118 G CA -0.066 45.115 45.100 0.135 0.000 0.693 118 G HN 0.731 nan 8.290 nan 0.000 0.480 119 E N 1.677 122.074 120.200 0.328 0.000 2.152 119 E HA 0.379 4.729 4.350 0.000 0.000 0.285 119 E C 0.045 176.875 176.600 0.383 0.000 1.043 119 E CA -0.491 56.079 56.400 0.284 0.000 0.839 119 E CB 0.234 30.075 29.700 0.236 0.000 1.069 119 E HN 0.237 nan 8.360 nan 0.000 0.399 120 K N 4.106 124.665 120.400 0.265 0.000 2.294 120 K HA 0.104 4.425 4.320 0.000 0.000 0.288 120 K C -0.792 175.951 176.600 0.237 0.000 1.072 120 K CA 0.122 56.571 56.287 0.269 0.000 0.960 120 K CB 0.143 32.745 32.500 0.170 0.000 1.043 120 K HN 0.411 nan 8.250 nan 0.000 0.455 121 N N 2.661 121.493 118.700 0.220 0.000 2.402 121 N HA 0.398 5.138 4.740 0.000 0.000 0.294 121 N C -2.693 172.874 175.510 0.095 0.000 1.203 121 N CA -1.701 51.350 53.050 0.001 0.000 0.838 121 N CB 1.501 39.663 38.487 -0.543 0.000 1.306 121 N HN 0.221 nan 8.380 nan 0.000 0.510 122 P HA 0.232 nan 4.420 nan 0.000 0.274 122 P C -1.314 176.122 177.300 0.226 0.000 1.246 122 P CA -0.100 63.028 63.100 0.047 0.000 0.795 122 P CB 0.566 32.154 31.700 -0.188 0.000 1.006 123 F N -1.356 118.616 119.950 0.035 0.000 2.790 123 F HA 0.749 5.276 4.527 0.000 0.000 0.337 123 F C -0.953 174.900 175.800 0.089 0.000 1.163 123 F CA -1.715 56.352 58.000 0.112 0.000 0.997 123 F CB 0.562 39.681 39.000 0.198 0.000 1.437 123 F HN 0.014 nan 8.300 nan 0.000 0.512 124 I N 1.482 122.192 120.570 0.234 0.000 2.499 124 I HA 0.464 4.634 4.170 0.000 0.000 0.288 124 I C -1.198 175.084 176.117 0.275 0.000 1.048 124 I CA -0.533 60.822 61.300 0.092 0.000 1.062 124 I CB 1.726 39.737 38.000 0.018 0.000 1.238 124 I HN 0.617 nan 8.210 nan 0.000 0.426 125 c N 4.597 123.366 118.600 0.281 0.000 2.397 125 c HA 0.639 5.209 4.570 0.000 0.000 0.343 125 c C 0.068 174.364 174.090 0.343 0.000 1.188 125 c CA -0.572 55.986 56.329 0.382 0.000 1.992 125 c CB 1.596 44.461 42.510 0.591 0.000 2.358 125 c HN 0.749 nan 8.230 nan 0.000 0.518 126 K N 1.516 122.111 120.400 0.324 0.000 2.501 126 K HA 0.627 4.947 4.320 0.000 0.000 0.252 126 K C -1.001 175.692 176.600 0.155 0.000 0.934 126 K CA -0.017 56.372 56.287 0.169 0.000 0.797 126 K CB 1.647 34.167 32.500 0.032 0.000 1.270 126 K HN 0.813 nan 8.250 nan 0.000 0.431 127 S N 0.000 115.765 115.700 0.109 0.000 2.498 127 S HA 0.000 4.470 4.470 0.000 0.000 0.327 127 S CA 0.000 58.230 58.200 0.050 0.000 1.107 127 S CB 0.000 63.155 63.200 -0.076 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517