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 3bdb_1_E DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMEcS MSKVTNKNNL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG AREDDGGEYF cGEVEGIIIK DATA SEQUENCE FTSGTRLQFE GSNEGSKSSD GEGSSC 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.124 176.117 0.012 0.000 1.063 3 I CA 0.000 61.302 61.300 0.003 0.000 1.566 3 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 4 K N 5.357 125.769 120.400 0.020 0.000 2.379 4 K HA 0.316 4.636 4.320 -0.001 0.000 0.284 4 K C -0.453 176.173 176.600 0.043 0.000 1.044 4 K CA 0.258 56.567 56.287 0.037 0.000 0.974 4 K CB 0.500 33.031 32.500 0.052 0.000 0.962 4 K HN 0.641 nan 8.250 nan 0.000 0.474 5 E N 4.457 124.690 120.200 0.056 0.000 2.146 5 E HA 0.128 4.478 4.350 -0.001 0.000 0.282 5 E C -0.582 176.078 176.600 0.100 0.000 0.989 5 E CA -1.006 55.432 56.400 0.063 0.000 0.799 5 E CB 0.523 30.254 29.700 0.052 0.000 1.088 5 E HN 0.400 nan 8.360 nan 0.000 0.397 6 L N 4.354 125.648 121.223 0.119 0.000 2.720 6 L HA -0.153 4.187 4.340 -0.001 0.000 0.289 6 L C 0.470 177.428 176.870 0.147 0.000 1.232 6 L CA 1.080 56.017 54.840 0.162 0.000 0.915 6 L CB -0.721 41.436 42.059 0.163 0.000 1.184 6 L HN 0.557 nan 8.230 nan 0.000 0.491 7 H N 2.657 121.791 119.070 0.108 0.000 3.001 7 H HA 0.307 4.863 4.556 -0.001 0.000 0.334 7 H C -0.666 174.709 175.328 0.077 0.000 1.034 7 H CA -0.148 55.952 56.048 0.085 0.000 1.420 7 H CB 0.590 30.403 29.762 0.085 0.000 1.405 7 H HN 0.336 nan 8.280 nan 0.000 0.593 8 V N 5.694 125.142 119.914 -0.777 0.000 2.435 8 V HA 0.351 4.471 4.120 -0.001 0.000 0.290 8 V C -0.041 175.707 176.094 -0.578 0.000 1.030 8 V CA -0.765 61.231 62.300 -0.507 0.000 0.881 8 V CB 1.315 33.001 31.823 -0.230 0.000 0.983 8 V HN 0.749 nan 8.190 nan 0.000 0.445 9 K N 1.886 122.163 120.400 -0.204 0.000 2.565 9 K HA 0.554 4.873 4.320 -0.001 0.000 0.249 9 K C -0.907 175.644 176.600 -0.082 0.000 0.958 9 K CA -0.319 55.922 56.287 -0.076 0.000 0.806 9 K CB 2.010 34.527 32.500 0.027 0.000 1.194 9 K HN 0.770 nan 8.250 nan 0.000 0.434 10 T N 2.316 116.825 114.554 -0.074 0.000 2.767 10 T HA 0.380 4.729 4.350 -0.001 0.000 0.284 10 T C -1.207 173.419 174.700 -0.123 0.000 0.973 10 T CA -0.450 61.602 62.100 -0.081 0.000 0.996 10 T CB 1.160 70.001 68.868 -0.045 0.000 0.927 10 T HN 0.219 nan 8.240 nan 0.000 0.456 11 V N 4.828 124.610 119.914 -0.219 0.000 2.638 11 V HA 0.478 4.598 4.120 -0.001 0.000 0.306 11 V C -0.729 175.195 176.094 -0.283 0.000 1.052 11 V CA -0.938 61.163 62.300 -0.332 0.000 0.885 11 V CB 1.959 33.465 31.823 -0.529 0.000 0.999 11 V HN 0.806 nan 8.190 nan 0.000 0.424 12 K N 4.217 124.561 120.400 -0.094 0.000 2.087 12 K HA 0.646 4.965 4.320 -0.001 0.000 0.255 12 K C -0.158 176.544 176.600 0.171 0.000 0.988 12 K CA -0.863 55.478 56.287 0.090 0.000 0.915 12 K CB 0.721 33.264 32.500 0.072 0.000 1.043 12 K HN 0.489 nan 8.250 nan 0.000 0.457 13 R N 0.568 121.270 120.500 0.336 0.000 2.457 13 R HA -0.156 4.184 4.340 -0.001 0.000 0.274 13 R C 1.184 177.557 176.300 0.122 0.000 0.935 13 R CA 1.989 58.248 56.100 0.264 0.000 1.115 13 R CB -0.653 29.721 30.300 0.123 0.000 0.860 13 R HN 0.952 nan 8.270 nan 0.000 0.426 14 G N 1.663 110.520 108.800 0.094 0.000 2.219 14 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.271 14 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.271 14 G C 0.019 174.914 174.900 -0.009 0.000 0.991 14 G CA 0.826 45.939 45.100 0.021 0.000 0.685 14 G HN 0.657 nan 8.290 nan 0.000 0.531 15 E N 0.345 120.537 120.200 -0.013 0.000 2.408 15 E HA 0.145 4.494 4.350 -0.001 0.000 0.259 15 E C 0.103 176.656 176.600 -0.077 0.000 1.110 15 E CA -0.339 56.031 56.400 -0.050 0.000 0.929 15 E CB 0.248 29.907 29.700 -0.067 0.000 0.971 15 E HN 0.281 nan 8.360 nan 0.000 0.438 16 N N 1.095 119.750 118.700 -0.074 0.000 2.455 16 N HA 0.204 4.944 4.740 -0.001 0.000 0.280 16 N C -0.743 174.710 175.510 -0.095 0.000 1.055 16 N CA -0.241 52.758 53.050 -0.084 0.000 0.961 16 N CB 1.479 39.927 38.487 -0.065 0.000 1.121 16 N HN 0.119 nan 8.380 nan 0.000 0.476 17 V N -0.167 119.678 119.914 -0.115 0.000 2.715 17 V HA 0.584 4.703 4.120 -0.001 0.000 0.310 17 V C 0.530 176.552 176.094 -0.119 0.000 1.054 17 V CA -0.779 61.450 62.300 -0.120 0.000 0.928 17 V CB 1.909 33.637 31.823 -0.158 0.000 1.007 17 V HN 0.460 nan 8.190 nan 0.000 0.437 18 T N 4.335 118.827 114.554 -0.104 0.000 2.797 18 T HA 0.640 4.989 4.350 -0.001 0.000 0.279 18 T C -0.365 174.258 174.700 -0.128 0.000 0.991 18 T CA -0.286 61.742 62.100 -0.120 0.000 0.979 18 T CB 0.962 69.783 68.868 -0.077 0.000 0.943 18 T HN 0.633 nan 8.240 nan 0.000 0.444 19 M N 3.525 122.996 119.600 -0.216 0.000 2.047 19 M HA 0.350 4.830 4.480 -0.001 0.000 0.342 19 M C 0.326 176.610 176.300 -0.026 0.000 1.058 19 M CA -0.554 54.637 55.300 -0.181 0.000 0.991 19 M CB 1.172 33.553 32.600 -0.365 0.000 1.474 19 M HN 0.512 nan 8.290 nan 0.000 0.419 20 E N 1.079 121.359 120.200 0.132 0.000 2.391 20 E HA 0.493 4.843 4.350 -0.001 0.000 0.255 20 E C -0.678 176.186 176.600 0.440 0.000 1.187 20 E CA -0.242 56.301 56.400 0.238 0.000 0.941 20 E CB 1.491 31.248 29.700 0.094 0.000 1.010 20 E HN 0.749 nan 8.360 nan 0.000 0.458 21 c N 0.313 119.096 118.600 0.305 0.000 2.637 21 c HA 0.205 4.775 4.570 -0.001 0.000 0.317 21 c C -1.506 172.720 174.090 0.226 0.000 1.163 21 c CA -0.532 55.944 56.329 0.246 0.000 1.095 21 c CB 0.645 43.298 42.510 0.238 0.000 1.297 21 c HN 0.598 nan 8.230 nan 0.000 0.527 22 S N 4.318 120.106 115.700 0.147 0.000 2.614 22 S HA 0.585 5.055 4.470 -0.001 0.000 0.288 22 S C 0.760 175.392 174.600 0.054 0.000 1.137 22 S CA -0.653 57.607 58.200 0.101 0.000 0.992 22 S CB 1.191 64.428 63.200 0.061 0.000 1.026 22 S HN 0.647 nan 8.310 nan 0.000 0.486 23 M N 2.394 122.025 119.600 0.052 0.000 2.091 23 M HA 0.071 4.551 4.480 -0.001 0.000 0.259 23 M C 1.237 177.514 176.300 -0.038 0.000 1.076 23 M CA 1.153 56.444 55.300 -0.015 0.000 1.111 23 M CB -1.817 30.777 32.600 -0.010 0.000 1.291 23 M HN 0.802 nan 8.290 nan 0.000 0.417 24 S N 1.228 116.918 115.700 -0.016 0.000 4.604 24 S HA -0.205 4.265 4.470 -0.001 0.000 0.319 24 S C 0.736 175.317 174.600 -0.031 0.000 0.589 24 S CA 1.109 59.300 58.200 -0.015 0.000 1.239 24 S CB -0.544 62.657 63.200 0.003 0.000 2.279 24 S HN 0.489 nan 8.310 nan 0.000 0.322 25 K N -0.094 120.285 120.400 -0.036 0.000 3.529 25 K HA -0.200 4.120 4.320 -0.001 0.000 0.313 25 K C -0.016 176.545 176.600 -0.065 0.000 1.316 25 K CA 1.014 57.275 56.287 -0.043 0.000 0.988 25 K CB -1.961 30.521 32.500 -0.031 0.000 1.252 25 K HN 0.475 nan 8.250 nan 0.000 0.438 26 V N 2.854 122.717 119.914 -0.085 0.000 2.390 26 V HA -0.073 4.046 4.120 -0.001 0.000 0.260 26 V C 1.888 177.910 176.094 -0.121 0.000 1.043 26 V CA 1.206 63.432 62.300 -0.123 0.000 1.047 26 V CB 0.689 32.404 31.823 -0.179 0.000 1.066 26 V HN 0.398 nan 8.190 nan 0.000 0.481 27 T N 3.579 118.068 114.554 -0.107 0.000 2.595 27 T HA -0.151 4.199 4.350 -0.001 0.000 0.264 27 T C 0.921 175.553 174.700 -0.113 0.000 1.058 27 T CA 1.072 63.115 62.100 -0.096 0.000 1.166 27 T CB -0.142 68.677 68.868 -0.081 0.000 0.863 27 T HN 0.496 nan 8.240 nan 0.000 0.415 28 N N 1.477 120.099 118.700 -0.130 0.000 2.524 28 N HA 0.298 5.037 4.740 -0.001 0.000 0.261 28 N C -0.662 174.724 175.510 -0.206 0.000 0.998 28 N CA -0.511 52.453 53.050 -0.142 0.000 0.915 28 N CB 1.003 39.430 38.487 -0.100 0.000 1.187 28 N HN 0.313 nan 8.380 nan 0.000 0.507 29 K N 1.831 122.046 120.400 -0.308 0.000 2.168 29 K HA -0.054 4.265 4.320 -0.001 0.000 0.244 29 K C 0.939 177.445 176.600 -0.158 0.000 1.065 29 K CA 0.288 56.313 56.287 -0.436 0.000 0.808 29 K CB 0.263 32.254 32.500 -0.849 0.000 1.080 29 K HN 0.587 nan 8.250 nan 0.000 0.526 30 N N 0.264 118.991 118.700 0.044 0.000 2.815 30 N HA -0.391 4.349 4.740 -0.001 0.000 0.179 30 N C 0.658 176.207 175.510 0.065 0.000 0.181 30 N CA 2.389 55.554 53.050 0.191 0.000 2.724 30 N CB -0.884 37.663 38.487 0.100 0.000 1.000 30 N HN 0.577 nan 8.380 nan 0.000 0.577 31 N N 0.395 119.063 118.700 -0.053 0.000 2.627 31 N HA -0.009 4.731 4.740 -0.001 0.000 0.196 31 N C -0.609 174.859 175.510 -0.071 0.000 1.268 31 N CA -0.046 52.974 53.050 -0.051 0.000 0.904 31 N CB 0.074 38.519 38.487 -0.069 0.000 1.016 31 N HN 0.112 nan 8.380 nan 0.000 0.448 32 L N -0.341 120.810 121.223 -0.120 0.000 2.491 32 L HA 0.814 5.153 4.340 -0.001 0.000 0.264 32 L C 0.419 177.335 176.870 0.078 0.000 1.053 32 L CA -0.940 53.821 54.840 -0.132 0.000 0.858 32 L CB 0.293 42.119 42.059 -0.388 0.000 1.519 32 L HN -0.163 nan 8.230 nan 0.000 0.508 33 A N -2.120 120.838 122.820 0.231 0.000 2.483 33 A HA 0.739 5.059 4.320 -0.001 0.000 0.306 33 A C -2.498 175.405 177.584 0.531 0.000 1.137 33 A CA -0.491 51.843 52.037 0.497 0.000 0.626 33 A CB 0.404 19.740 19.000 0.560 0.000 1.352 33 A HN 0.476 nan 8.150 nan 0.000 0.508 34 W N -1.138 120.395 121.300 0.389 0.000 3.022 34 W HA 0.694 5.353 4.660 -0.001 0.000 0.335 34 W C -1.399 175.366 176.519 0.410 0.000 1.133 34 W CA -0.029 57.571 57.345 0.426 0.000 1.219 34 W CB 1.396 31.029 29.460 0.288 0.000 1.409 34 W HN 0.605 nan 8.180 nan 0.000 0.507 35 Y N 1.952 122.585 120.300 0.556 0.000 2.387 35 Y HA 0.504 5.053 4.550 -0.001 0.000 0.330 35 Y C 0.494 176.373 175.900 -0.037 0.000 1.133 35 Y CA -1.529 56.770 58.100 0.332 0.000 1.152 35 Y CB 1.342 40.080 38.460 0.464 0.000 1.215 35 Y HN 0.238 nan 8.280 nan 0.000 0.466 36 R N 3.349 123.622 120.500 -0.378 0.000 2.343 36 R HA 0.362 4.701 4.340 -0.001 0.000 0.320 36 R C -1.260 174.689 176.300 -0.585 0.000 0.956 36 R CA -0.660 54.885 56.100 -0.924 0.000 0.836 36 R CB 1.263 30.585 30.300 -1.629 0.000 1.151 36 R HN 0.843 nan 8.270 nan 0.000 0.450 37 Q N 3.380 122.823 119.800 -0.595 0.000 2.325 37 Q HA 0.258 4.597 4.340 -0.001 0.000 0.262 37 Q C -1.025 174.790 176.000 -0.309 0.000 0.968 37 Q CA -0.525 55.100 55.803 -0.296 0.000 0.877 37 Q CB 1.621 30.339 28.738 -0.033 0.000 1.253 37 Q HN 0.798 nan 8.270 nan 0.000 0.448 38 S N 3.175 118.766 115.700 -0.182 0.000 2.617 38 S HA 0.257 4.727 4.470 -0.001 0.000 0.269 38 S C -0.188 174.434 174.600 0.036 0.000 1.292 38 S CA -0.663 57.508 58.200 -0.050 0.000 1.010 38 S CB 0.454 63.651 63.200 -0.006 0.000 0.944 38 S HN 0.593 nan 8.310 nan 0.000 0.536 39 F N 2.006 121.943 119.950 -0.023 0.000 2.607 39 F HA 0.381 4.908 4.527 -0.000 0.000 0.374 39 F C 1.449 177.250 175.800 0.000 0.000 1.104 39 F CA 1.464 59.463 58.000 -0.002 0.000 1.296 39 F CB -0.242 38.764 39.000 0.010 0.000 1.085 39 F HN 0.888 nan 8.300 nan 0.000 0.584 40 G N 3.373 111.813 108.800 -0.600 0.000 2.159 40 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.256 40 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.256 40 G C -0.084 174.722 174.900 -0.156 0.000 0.977 40 G CA 0.071 44.943 45.100 -0.380 0.000 0.652 40 G HN 0.601 nan 8.290 nan 0.000 0.531 41 K N -0.429 119.898 120.400 -0.122 0.000 2.477 41 K HA 0.662 4.982 4.320 -0.001 0.000 0.255 41 K C -0.556 176.019 176.600 -0.041 0.000 0.952 41 K CA -0.792 55.465 56.287 -0.049 0.000 0.826 41 K CB 2.809 35.299 32.500 -0.016 0.000 1.331 41 K HN 0.309 nan 8.250 nan 0.000 0.437 42 V N 3.029 122.938 119.914 -0.009 0.000 2.607 42 V HA 0.276 4.395 4.120 -0.001 0.000 0.289 42 V C -2.148 173.982 176.094 0.059 0.000 1.053 42 V CA -1.928 60.383 62.300 0.019 0.000 0.996 42 V CB 1.177 33.017 31.823 0.028 0.000 0.995 42 V HN 0.566 nan 8.190 nan 0.000 0.476 43 P HA 0.187 nan 4.420 nan 0.000 0.269 43 P C -1.198 176.223 177.300 0.202 0.000 1.217 43 P CA -0.006 63.195 63.100 0.167 0.000 0.783 43 P CB 0.292 32.182 31.700 0.318 0.000 0.898 44 Q N 0.334 120.228 119.800 0.155 0.000 2.394 44 Q HA 0.242 4.582 4.340 -0.001 0.000 0.273 44 Q C -0.906 175.107 176.000 0.021 0.000 1.089 44 Q CA -0.853 55.033 55.803 0.138 0.000 0.812 44 Q CB 1.836 30.618 28.738 0.074 0.000 1.353 44 Q HN 0.451 nan 8.270 nan 0.000 0.438 45 Y N 1.895 122.062 120.300 -0.221 0.000 2.620 45 Y HA -0.073 4.476 4.550 -0.000 0.000 0.330 45 Y C -0.324 175.489 175.900 -0.145 0.000 1.186 45 Y CA 0.543 58.285 58.100 -0.597 0.000 1.467 45 Y CB 0.180 38.428 38.460 -0.355 0.000 1.262 45 Y HN 0.642 nan 8.280 nan 0.000 0.550 46 F N 5.017 124.377 119.950 -0.984 0.000 2.484 46 F HA 0.376 4.902 4.527 -0.001 0.000 0.268 46 F C -0.292 174.919 175.800 -0.982 0.000 0.965 46 F CA 0.778 58.341 58.000 -0.728 0.000 1.119 46 F CB -0.033 38.762 39.000 -0.342 0.000 1.153 46 F HN 0.288 nan 8.300 nan 0.000 0.689 47 V N 2.534 122.026 119.914 -0.702 0.000 2.610 47 V HA 0.373 4.493 4.120 -0.001 0.000 0.298 47 V C -0.446 175.588 176.094 -0.101 0.000 1.067 47 V CA -0.795 61.089 62.300 -0.693 0.000 0.894 47 V CB 1.340 32.366 31.823 -1.329 0.000 1.015 47 V HN 0.412 nan 8.190 nan 0.000 0.432 48 R N 5.336 125.881 120.500 0.076 0.000 2.827 48 R HA 0.219 4.559 4.340 -0.001 0.000 0.269 48 R C -0.754 175.840 176.300 0.490 0.000 1.048 48 R CA 0.008 56.317 56.100 0.349 0.000 1.173 48 R CB 0.459 30.955 30.300 0.327 0.000 1.070 48 R HN 0.806 nan 8.270 nan 0.000 0.498 49 Y N 1.935 122.447 120.300 0.353 0.000 2.346 49 Y HA 0.234 4.784 4.550 -0.001 0.000 0.330 49 Y C -1.400 174.689 175.900 0.314 0.000 1.178 49 Y CA -0.178 58.103 58.100 0.301 0.000 1.331 49 Y CB 0.689 39.102 38.460 -0.078 0.000 1.253 49 Y HN 0.603 nan 8.280 nan 0.000 0.529 50 Y N 3.795 123.667 120.300 -0.712 0.000 2.362 50 Y HA 0.304 4.853 4.550 -0.001 0.000 0.326 50 Y C -0.583 174.911 175.900 -0.677 0.000 1.083 50 Y CA -1.019 56.791 58.100 -0.483 0.000 1.073 50 Y CB 1.517 39.849 38.460 -0.214 0.000 1.211 50 Y HN 0.626 nan 8.280 nan 0.000 0.433 51 S N 4.382 119.590 115.700 -0.820 0.000 2.589 51 S HA 0.404 4.874 4.470 -0.001 0.000 0.306 51 S C -0.208 174.142 174.600 -0.417 0.000 1.221 51 S CA 0.957 58.867 58.200 -0.485 0.000 1.159 51 S CB -0.633 62.418 63.200 -0.248 0.000 0.990 51 S HN 0.776 nan 8.310 nan 0.000 0.514 52 S N 3.134 118.700 115.700 -0.225 0.000 2.660 52 S HA 0.259 4.729 4.470 -0.001 0.000 0.264 52 S C 0.558 175.126 174.600 -0.054 0.000 1.131 52 S CA -0.754 57.391 58.200 -0.092 0.000 0.846 52 S CB -0.150 63.068 63.200 0.030 0.000 1.151 52 S HN 0.508 nan 8.310 nan 0.000 0.486 53 N N 1.705 120.385 118.700 -0.034 0.000 2.000 53 N HA -0.172 4.567 4.740 -0.001 0.000 0.198 53 N C 2.168 177.654 175.510 -0.041 0.000 1.057 53 N CA 2.045 55.080 53.050 -0.024 0.000 0.858 53 N CB -0.520 37.955 38.487 -0.020 0.000 1.057 53 N HN 0.799 nan 8.380 nan 0.000 0.423 54 S N -0.589 115.045 115.700 -0.110 0.000 2.368 54 S HA -0.140 4.330 4.470 -0.001 0.000 0.226 54 S C 1.856 176.345 174.600 -0.185 0.000 1.044 54 S CA 1.701 59.755 58.200 -0.243 0.000 1.062 54 S CB -0.911 61.980 63.200 -0.515 0.000 0.931 54 S HN 0.697 nan 8.310 nan 0.000 0.440 55 G N -0.034 108.666 108.800 -0.167 0.000 2.612 55 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.200 55 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.200 55 G C 0.042 174.894 174.900 -0.081 0.000 1.053 55 G CA 0.125 45.199 45.100 -0.042 0.000 0.707 55 G HN 1.243 nan 8.290 nan 0.000 0.497 56 Y N -0.736 119.579 120.300 0.025 0.000 2.677 56 Y HA 0.867 5.417 4.550 -0.001 0.000 0.334 56 Y C -0.463 175.399 175.900 -0.064 0.000 1.154 56 Y CA -1.466 56.646 58.100 0.020 0.000 1.070 56 Y CB 1.481 39.938 38.460 -0.006 0.000 1.294 56 Y HN 0.220 nan 8.280 nan 0.000 0.475 57 K N 2.127 122.589 120.400 0.103 0.000 2.729 57 K HA 0.348 4.668 4.320 -0.001 0.000 0.269 57 K C -1.956 174.577 176.600 -0.112 0.000 1.065 57 K CA -0.369 55.889 56.287 -0.048 0.000 1.000 57 K CB 0.643 32.931 32.500 -0.354 0.000 1.283 57 K HN 0.654 nan 8.250 nan 0.000 0.491 58 F N 1.863 121.686 119.950 -0.213 0.000 2.586 58 F HA 0.139 4.666 4.527 -0.001 0.000 0.335 58 F C 1.360 176.923 175.800 -0.395 0.000 1.210 58 F CA 0.385 58.047 58.000 -0.563 0.000 1.359 58 F CB 0.520 38.932 39.000 -0.981 0.000 1.142 58 F HN 0.525 nan 8.300 nan 0.000 0.606 59 A N 1.637 124.271 122.820 -0.309 0.000 2.304 59 A HA 0.209 4.529 4.320 -0.001 0.000 0.271 59 A C 1.207 178.831 177.584 0.067 0.000 1.091 59 A CA -0.446 51.524 52.037 -0.112 0.000 0.812 59 A CB 0.398 19.275 19.000 -0.205 0.000 1.056 59 A HN 0.932 nan 8.150 nan 0.000 0.489 60 E N 1.246 121.520 120.200 0.124 0.000 2.005 60 E HA -0.184 4.166 4.350 -0.001 0.000 0.198 60 E C 1.911 178.615 176.600 0.174 0.000 1.010 60 E CA 1.621 58.102 56.400 0.134 0.000 0.825 60 E CB -0.347 29.420 29.700 0.112 0.000 0.769 60 E HN 0.863 nan 8.360 nan 0.000 0.456 61 G N 0.344 109.246 108.800 0.170 0.000 2.586 61 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.215 61 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.215 61 G C 0.370 175.398 174.900 0.214 0.000 1.128 61 G CA -0.090 45.106 45.100 0.159 0.000 0.774 61 G HN 0.277 nan 8.290 nan 0.000 0.543 62 F N 1.652 121.633 119.950 0.052 0.000 2.410 62 F HA 0.513 5.039 4.527 -0.001 0.000 0.348 62 F C 0.234 176.051 175.800 0.028 0.000 1.106 62 F CA -1.371 56.663 58.000 0.056 0.000 1.163 62 F CB 0.999 40.031 39.000 0.053 0.000 1.129 62 F HN -0.087 nan 8.300 nan 0.000 0.516 63 K N 5.447 125.450 120.400 -0.662 0.000 2.507 63 K HA 0.427 4.746 4.320 -0.001 0.000 0.253 63 K C -1.918 174.247 176.600 -0.725 0.000 0.969 63 K CA -0.665 55.320 56.287 -0.503 0.000 0.908 63 K CB 1.603 33.982 32.500 -0.201 0.000 1.127 63 K HN 0.743 nan 8.250 nan 0.000 0.437 64 D N 1.899 121.929 120.400 -0.618 0.000 2.334 64 D HA -0.005 4.635 4.640 -0.001 0.000 0.182 64 D C -0.181 176.033 176.300 -0.143 0.000 1.157 64 D CA -0.222 53.547 54.000 -0.384 0.000 0.807 64 D CB 1.711 42.249 40.800 -0.437 0.000 2.649 64 D HN 0.378 nan 8.370 nan 0.000 0.494 65 S N 2.096 117.710 115.700 -0.144 0.000 2.607 65 S HA -0.006 4.463 4.470 -0.001 0.000 0.224 65 S C 1.643 176.142 174.600 -0.169 0.000 0.969 65 S CA 0.363 58.495 58.200 -0.114 0.000 0.927 65 S CB 0.250 63.397 63.200 -0.090 0.000 0.772 65 S HN 0.413 nan 8.310 nan 0.000 0.533 66 R N 0.269 120.584 120.500 -0.307 0.000 2.161 66 R HA 0.141 4.480 4.340 -0.001 0.000 0.213 66 R C -0.492 175.542 176.300 -0.444 0.000 1.055 66 R CA 0.393 56.254 56.100 -0.399 0.000 0.996 66 R CB -0.049 29.936 30.300 -0.525 0.000 0.901 66 R HN 0.328 nan 8.270 nan 0.000 0.456 67 F N 1.628 121.491 119.950 -0.145 0.000 2.438 67 F HA 0.101 4.627 4.527 -0.001 0.000 0.360 67 F C 1.122 176.742 175.800 -0.301 0.000 1.118 67 F CA -0.571 57.288 58.000 -0.234 0.000 1.164 67 F CB 0.500 39.269 39.000 -0.384 0.000 1.131 67 F HN -0.049 nan 8.300 nan 0.000 0.527 68 S N 3.755 119.466 115.700 0.018 0.000 2.667 68 S HA 0.886 5.355 4.470 -0.001 0.000 0.292 68 S C -0.482 174.025 174.600 -0.156 0.000 1.108 68 S CA -0.879 57.334 58.200 0.021 0.000 0.992 68 S CB 1.789 65.023 63.200 0.056 0.000 1.269 68 S HN 0.514 nan 8.310 nan 0.000 0.528 69 M N 0.532 119.917 119.600 -0.357 0.000 2.373 69 M HA 0.259 4.739 4.480 -0.001 0.000 0.290 69 M C -1.780 174.439 176.300 -0.135 0.000 1.143 69 M CA -0.246 54.766 55.300 -0.480 0.000 0.949 69 M CB 2.600 34.578 32.600 -1.036 0.000 1.756 69 M HN 0.706 nan 8.290 nan 0.000 0.494 70 T N 2.751 117.279 114.554 -0.044 0.000 2.853 70 T HA 0.532 4.882 4.350 -0.001 0.000 0.317 70 T C -0.463 174.331 174.700 0.157 0.000 1.059 70 T CA -0.371 61.778 62.100 0.083 0.000 0.954 70 T CB 0.608 69.507 68.868 0.052 0.000 0.994 70 T HN 0.367 nan 8.240 nan 0.000 0.479 71 V N 6.094 126.157 119.914 0.248 0.000 2.378 71 V HA 0.628 4.747 4.120 -0.001 0.000 0.288 71 V C -0.047 176.214 176.094 0.278 0.000 1.016 71 V CA -0.799 61.718 62.300 0.361 0.000 0.840 71 V CB 1.015 33.131 31.823 0.487 0.000 0.994 71 V HN 0.976 nan 8.190 nan 0.000 0.431 72 N N 2.471 121.318 118.700 0.244 0.000 3.588 72 N HA 0.249 4.988 4.740 -0.001 0.000 0.340 72 N C 0.105 175.691 175.510 0.127 0.000 1.609 72 N CA -0.523 52.630 53.050 0.172 0.000 0.811 72 N CB 0.709 39.275 38.487 0.132 0.000 2.184 72 N HN 0.137 nan 8.380 nan 0.000 0.577 73 D N -0.567 119.884 120.400 0.085 0.000 2.277 73 D HA 0.006 4.645 4.640 -0.001 0.000 0.208 73 D C 0.988 177.314 176.300 0.045 0.000 0.962 73 D CA 1.134 55.165 54.000 0.051 0.000 0.865 73 D CB 0.269 41.090 40.800 0.036 0.000 0.939 73 D HN 0.450 nan 8.370 nan 0.000 0.510 74 Q N 0.955 120.792 119.800 0.061 0.000 1.864 74 Q HA 0.063 4.403 4.340 -0.001 0.000 0.219 74 Q C 0.739 176.801 176.000 0.104 0.000 0.975 74 Q CA 0.983 56.826 55.803 0.067 0.000 0.862 74 Q CB -0.010 28.767 28.738 0.065 0.000 0.913 74 Q HN 0.003 nan 8.270 nan 0.000 0.431 75 K N -0.273 120.212 120.400 0.142 0.000 2.095 75 K HA 0.336 4.656 4.320 -0.001 0.000 0.252 75 K C -1.039 175.752 176.600 0.318 0.000 0.977 75 K CA -0.448 55.953 56.287 0.189 0.000 0.900 75 K CB 0.903 33.490 32.500 0.145 0.000 1.060 75 K HN 0.068 nan 8.250 nan 0.000 0.449 76 F N 2.022 122.077 119.950 0.175 0.000 2.688 76 F HA 0.259 4.785 4.527 -0.001 0.000 0.376 76 F C -1.054 174.984 175.800 0.396 0.000 1.428 76 F CA -0.900 57.253 58.000 0.255 0.000 1.156 76 F CB 0.326 39.446 39.000 0.200 0.000 1.141 76 F HN 0.410 nan 8.300 nan 0.000 0.521 77 D N 2.653 123.135 120.400 0.137 0.000 2.350 77 D HA 0.157 4.797 4.640 -0.001 0.000 0.249 77 D C 0.059 176.226 176.300 -0.221 0.000 1.119 77 D CA 0.228 54.262 54.000 0.057 0.000 0.886 77 D CB 2.167 42.982 40.800 0.026 0.000 1.195 77 D HN 0.349 nan 8.370 nan 0.000 0.437 78 L N 2.573 123.498 121.223 -0.497 0.000 2.357 78 L HA 0.290 4.630 4.340 -0.001 0.000 0.273 78 L C -0.138 176.493 176.870 -0.398 0.000 1.080 78 L CA -0.500 53.927 54.840 -0.689 0.000 0.803 78 L CB 0.595 41.885 42.059 -1.282 0.000 1.174 78 L HN 0.302 nan 8.230 nan 0.000 0.443 79 N N 5.220 123.773 118.700 -0.246 0.000 2.225 79 N HA 0.525 5.265 4.740 -0.001 0.000 0.298 79 N C -1.326 174.157 175.510 -0.046 0.000 1.076 79 N CA -0.477 52.490 53.050 -0.138 0.000 0.792 79 N CB 2.846 41.273 38.487 -0.101 0.000 1.498 79 N HN 0.414 nan 8.380 nan 0.000 0.474 80 I N 1.987 122.508 120.570 -0.083 0.000 2.478 80 I HA 0.346 4.515 4.170 -0.001 0.000 0.287 80 I C -0.995 175.038 176.117 -0.140 0.000 1.042 80 I CA -0.688 60.545 61.300 -0.111 0.000 1.067 80 I CB 1.723 39.674 38.000 -0.081 0.000 1.233 80 I HN 0.311 nan 8.210 nan 0.000 0.431 81 I N 5.337 125.805 120.570 -0.170 0.000 2.336 81 I HA 0.521 4.690 4.170 -0.001 0.000 0.292 81 I C 0.703 176.730 176.117 -0.149 0.000 0.991 81 I CA -0.328 60.892 61.300 -0.135 0.000 1.227 81 I CB 1.384 39.319 38.000 -0.109 0.000 1.366 81 I HN 0.732 nan 8.210 nan 0.000 0.466 82 G N 5.044 113.782 108.800 -0.104 0.000 2.462 82 G HA2 0.060 4.019 3.960 -0.001 0.000 0.283 82 G HA3 0.060 4.019 3.960 -0.001 0.000 0.283 82 G C 0.188 175.045 174.900 -0.071 0.000 1.043 82 G CA -0.230 44.821 45.100 -0.081 0.000 1.300 82 G HN 1.055 nan 8.290 nan 0.000 0.518 83 A N 1.504 124.301 122.820 -0.039 0.000 2.522 83 A HA 0.668 4.988 4.320 -0.001 0.000 0.256 83 A C 0.930 178.630 177.584 0.193 0.000 1.086 83 A CA 0.973 53.019 52.037 0.015 0.000 0.763 83 A CB 0.176 19.122 19.000 -0.089 0.000 1.024 83 A HN 1.836 nan 8.150 nan 0.000 0.502 84 R N 1.240 121.884 120.500 0.240 0.000 2.854 84 R HA 0.613 4.952 4.340 -0.001 0.000 0.271 84 R C 0.075 176.565 176.300 0.316 0.000 0.996 84 R CA -0.402 55.844 56.100 0.244 0.000 0.961 84 R CB 0.766 31.107 30.300 0.068 0.000 1.182 84 R HN 0.477 nan 8.270 nan 0.000 0.479 85 E N 0.163 120.324 120.200 -0.065 0.000 2.158 85 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 85 E C 0.187 176.713 176.600 -0.123 0.000 0.982 85 E CA 1.122 57.135 56.400 -0.645 0.000 0.823 85 E CB -0.212 29.049 29.700 -0.732 0.000 0.766 85 E HN 0.803 nan 8.360 nan 0.000 0.468 86 D N 0.456 120.867 120.400 0.018 0.000 2.413 86 D HA -0.037 4.603 4.640 -0.001 0.000 0.237 86 D C 0.031 176.460 176.300 0.215 0.000 1.171 86 D CA -0.032 54.028 54.000 0.099 0.000 0.839 86 D CB 0.004 40.839 40.800 0.059 0.000 0.950 86 D HN -0.044 nan 8.370 nan 0.000 0.499 87 D N 0.320 120.925 120.400 0.342 0.000 2.216 87 D HA 0.072 4.711 4.640 -0.001 0.000 0.208 87 D C 1.377 177.924 176.300 0.411 0.000 0.960 87 D CA 0.596 54.852 54.000 0.427 0.000 0.861 87 D CB -0.396 40.664 40.800 0.434 0.000 0.985 87 D HN 0.356 nan 8.370 nan 0.000 0.493 88 G N -0.577 108.497 108.800 0.458 0.000 2.491 88 G HA2 0.448 4.407 3.960 -0.001 0.000 0.238 88 G HA3 0.448 4.407 3.960 -0.001 0.000 0.238 88 G C 0.432 175.476 174.900 0.239 0.000 1.277 88 G CA 0.514 45.841 45.100 0.379 0.000 0.851 88 G HN 0.398 nan 8.290 nan 0.000 0.573 89 G N 0.444 109.356 108.800 0.187 0.000 2.369 89 G HA2 0.341 4.301 3.960 -0.001 0.000 0.293 89 G HA3 0.341 4.301 3.960 -0.001 0.000 0.293 89 G C -1.062 173.848 174.900 0.017 0.000 1.301 89 G CA -0.878 44.255 45.100 0.056 0.000 0.913 89 G HN 0.711 nan 8.290 nan 0.000 0.540 90 E N -0.216 119.876 120.200 -0.180 0.000 2.191 90 E HA 0.559 4.908 4.350 -0.001 0.000 0.278 90 E C -1.447 174.672 176.600 -0.802 0.000 0.972 90 E CA -0.559 55.675 56.400 -0.278 0.000 0.804 90 E CB 1.944 31.558 29.700 -0.143 0.000 1.110 90 E HN 0.387 nan 8.360 nan 0.000 0.394 91 Y N 1.324 121.289 120.300 -0.559 0.000 2.393 91 Y HA 0.405 4.955 4.550 -0.001 0.000 0.341 91 Y C -0.495 175.238 175.900 -0.279 0.000 0.988 91 Y CA -1.030 56.778 58.100 -0.488 0.000 1.078 91 Y CB 1.054 39.412 38.460 -0.170 0.000 1.203 91 Y HN 0.382 nan 8.280 nan 0.000 0.453 92 F N 1.160 121.395 119.950 0.474 0.000 2.508 92 F HA 0.565 5.091 4.527 -0.001 0.000 0.325 92 F C -0.334 175.634 175.800 0.280 0.000 1.090 92 F CA -1.039 57.129 58.000 0.280 0.000 0.945 92 F CB 1.346 40.230 39.000 -0.193 0.000 1.156 92 F HN 0.374 nan 8.300 nan 0.000 0.463 93 c N 3.091 121.703 118.600 0.021 0.000 2.264 93 c HA 0.833 5.403 4.570 -0.001 0.000 0.322 93 c C 0.465 174.558 174.090 0.005 0.000 1.210 93 c CA -0.157 55.933 56.329 -0.400 0.000 1.539 93 c CB -0.982 40.789 42.510 -1.231 0.000 2.167 93 c HN 1.012 nan 8.230 nan 0.000 0.463 94 G N 3.312 112.131 108.800 0.031 0.000 2.667 94 G HA2 0.657 4.617 3.960 -0.001 0.000 0.310 94 G HA3 0.657 4.617 3.960 -0.001 0.000 0.310 94 G C -1.453 173.311 174.900 -0.226 0.000 1.259 94 G CA -0.274 44.668 45.100 -0.264 0.000 1.019 94 G HN 0.802 nan 8.290 nan 0.000 0.496 95 E N -0.229 119.815 120.200 -0.260 0.000 2.241 95 E HA 0.447 4.797 4.350 -0.001 0.000 0.263 95 E C -0.861 175.618 176.600 -0.202 0.000 0.882 95 E CA -0.695 55.587 56.400 -0.197 0.000 0.769 95 E CB 2.049 31.646 29.700 -0.171 0.000 1.185 95 E HN 0.238 nan 8.360 nan 0.000 0.415 96 V N 4.084 123.905 119.914 -0.155 0.000 2.655 96 V HA 0.087 4.207 4.120 -0.001 0.000 0.300 96 V C 0.225 176.253 176.094 -0.109 0.000 1.044 96 V CA 0.577 62.797 62.300 -0.133 0.000 1.095 96 V CB 0.917 32.690 31.823 -0.083 0.000 0.952 96 V HN 0.816 nan 8.190 nan 0.000 0.485 97 E N 3.844 123.982 120.200 -0.103 0.000 2.649 97 E HA 0.507 4.857 4.350 -0.001 0.000 0.310 97 E C 0.074 176.633 176.600 -0.068 0.000 1.036 97 E CA 0.363 56.715 56.400 -0.080 0.000 0.772 97 E CB 0.706 30.356 29.700 -0.082 0.000 1.513 97 E HN 0.963 nan 8.360 nan 0.000 0.384 98 G N 3.520 112.286 108.800 -0.056 0.000 2.785 98 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.218 98 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.218 98 G C 0.379 175.251 174.900 -0.047 0.000 1.251 98 G CA -0.058 45.014 45.100 -0.047 0.000 1.129 98 G HN 0.680 nan 8.290 nan 0.000 0.573 99 I N -0.330 120.211 120.570 -0.048 0.000 4.081 99 I HA 0.553 4.722 4.170 -0.001 0.000 0.333 99 I C -0.177 175.902 176.117 -0.063 0.000 1.413 99 I CA -0.235 61.038 61.300 -0.046 0.000 1.110 99 I CB 0.595 38.575 38.000 -0.034 0.000 1.082 99 I HN 0.113 nan 8.210 nan 0.000 0.402 100 I N 3.041 123.563 120.570 -0.081 0.000 2.330 100 I HA 0.342 4.511 4.170 -0.001 0.000 0.289 100 I C -0.223 175.798 176.117 -0.159 0.000 1.001 100 I CA -0.736 60.505 61.300 -0.099 0.000 1.193 100 I CB 1.594 39.545 38.000 -0.082 0.000 1.345 100 I HN 0.158 nan 8.210 nan 0.000 0.461 101 I N 5.979 126.411 120.570 -0.229 0.000 2.371 101 I HA 0.335 4.505 4.170 -0.001 0.000 0.290 101 I C -0.319 175.495 176.117 -0.504 0.000 1.028 101 I CA -0.259 60.790 61.300 -0.419 0.000 1.345 101 I CB 0.217 37.840 38.000 -0.627 0.000 1.407 101 I HN 0.503 nan 8.210 nan 0.000 0.501 102 K N 7.555 127.702 120.400 -0.422 0.000 2.354 102 K HA 0.359 4.678 4.320 -0.001 0.000 0.257 102 K C -1.226 175.194 176.600 -0.300 0.000 1.062 102 K CA -0.493 55.622 56.287 -0.288 0.000 0.971 102 K CB 0.621 33.032 32.500 -0.147 0.000 1.305 102 K HN 0.430 nan 8.250 nan 0.000 0.449 103 F N 1.037 120.924 119.950 -0.105 0.000 2.529 103 F HA 0.011 4.538 4.527 -0.001 0.000 0.365 103 F C 1.831 177.592 175.800 -0.065 0.000 1.102 103 F CA 0.291 58.239 58.000 -0.087 0.000 1.271 103 F CB 0.937 39.874 39.000 -0.104 0.000 1.120 103 F HN 0.511 nan 8.300 nan 0.000 0.579 104 T N -2.778 111.860 114.554 0.140 0.000 3.087 104 T HA 0.301 4.650 4.350 -0.001 0.000 0.283 104 T C 0.043 174.788 174.700 0.075 0.000 0.956 104 T CA 0.300 62.444 62.100 0.073 0.000 0.894 104 T CB -0.273 68.602 68.868 0.012 0.000 1.160 104 T HN 0.532 nan 8.240 nan 0.000 0.532 105 S N -0.700 115.054 115.700 0.090 0.000 2.638 105 S HA 0.905 5.375 4.470 -0.001 0.000 0.274 105 S C -0.442 174.297 174.600 0.232 0.000 1.157 105 S CA -0.552 57.734 58.200 0.143 0.000 0.826 105 S CB 1.658 64.942 63.200 0.141 0.000 1.139 105 S HN 0.860 nan 8.310 nan 0.000 0.474 106 G N -0.570 108.416 108.800 0.311 0.000 2.677 106 G HA2 0.645 4.604 3.960 -0.001 0.000 0.291 106 G HA3 0.645 4.604 3.960 -0.001 0.000 0.291 106 G C -1.675 173.446 174.900 0.368 0.000 1.435 106 G CA -0.579 44.782 45.100 0.436 0.000 0.826 106 G HN 0.779 nan 8.290 nan 0.000 0.491 107 T N 0.251 115.006 114.554 0.335 0.000 2.916 107 T HA 0.489 4.839 4.350 -0.001 0.000 0.298 107 T C -0.475 174.332 174.700 0.178 0.000 1.031 107 T CA -0.627 61.622 62.100 0.248 0.000 0.993 107 T CB 1.848 70.857 68.868 0.235 0.000 1.045 107 T HN 0.495 nan 8.240 nan 0.000 0.454 108 R N 3.071 123.644 120.500 0.122 0.000 2.198 108 R HA 0.455 4.795 4.340 -0.001 0.000 0.339 108 R C -1.238 175.095 176.300 0.054 0.000 1.020 108 R CA -0.710 55.444 56.100 0.090 0.000 0.864 108 R CB 0.333 30.672 30.300 0.064 0.000 1.105 108 R HN 0.357 nan 8.270 nan 0.000 0.463 109 L N 6.132 127.408 121.223 0.088 0.000 2.276 109 L HA 0.250 4.589 4.340 -0.001 0.000 0.286 109 L C -0.330 176.556 176.870 0.027 0.000 1.024 109 L CA 0.057 54.907 54.840 0.018 0.000 0.826 109 L CB 1.230 43.290 42.059 0.001 0.000 1.211 109 L HN 0.651 nan 8.230 nan 0.000 0.422 110 Q N 2.757 122.549 119.800 -0.012 0.000 2.712 110 Q HA 0.618 4.957 4.340 -0.001 0.000 0.267 110 Q C -1.230 174.756 176.000 -0.024 0.000 1.062 110 Q CA -0.761 55.069 55.803 0.046 0.000 0.888 110 Q CB 1.945 30.715 28.738 0.055 0.000 1.374 110 Q HN 0.418 nan 8.270 nan 0.000 0.498 111 F N -0.713 119.232 119.950 -0.008 0.000 3.084 111 F HA 0.240 4.767 4.527 -0.001 0.000 0.336 111 F C 1.523 177.315 175.800 -0.014 0.000 1.230 111 F CA -0.733 57.263 58.000 -0.008 0.000 0.993 111 F CB 0.980 39.977 39.000 -0.006 0.000 1.496 111 F HN 0.896 nan 8.300 nan 0.000 0.522 112 E N 0.457 120.932 120.200 0.458 0.000 2.223 112 E HA -0.119 4.231 4.350 -0.001 0.000 0.249 112 E C 0.681 177.342 176.600 0.102 0.000 1.008 112 E CA 2.517 59.033 56.400 0.194 0.000 0.975 112 E CB -0.524 29.230 29.700 0.091 0.000 0.901 112 E HN 0.833 nan 8.360 nan 0.000 0.537 113 G N -2.896 105.943 108.800 0.065 0.000 2.553 113 G HA2 0.036 3.996 3.960 -0.001 0.000 0.106 113 G HA3 0.036 3.996 3.960 -0.001 0.000 0.106 113 G C -0.456 174.446 174.900 0.002 0.000 1.126 113 G CA 0.297 45.413 45.100 0.028 0.000 1.075 113 G HN 0.472 nan 8.290 nan 0.000 0.472 114 S N -0.278 115.419 115.700 -0.004 0.000 2.927 114 S HA 0.351 4.820 4.470 -0.001 0.000 0.246 114 S C -0.292 174.301 174.600 -0.013 0.000 0.907 114 S CA 0.382 58.573 58.200 -0.015 0.000 1.326 114 S CB 0.062 63.250 63.200 -0.019 0.000 1.216 114 S HN 1.022 nan 8.310 nan 0.000 0.652 115 N N 1.029 119.724 118.700 -0.008 0.000 3.153 115 N HA 0.041 4.781 4.740 -0.001 0.000 0.208 115 N C -0.851 174.657 175.510 -0.004 0.000 1.462 115 N CA -0.014 53.032 53.050 -0.007 0.000 0.754 115 N CB 0.924 39.407 38.487 -0.006 0.000 1.558 115 N HN 0.115 nan 8.380 nan 0.000 0.605 116 E N 1.318 121.515 120.200 -0.005 0.000 2.463 116 E HA 0.096 4.446 4.350 -0.001 0.000 0.193 116 E C 1.390 177.987 176.600 -0.004 0.000 1.041 116 E CA -0.055 56.344 56.400 -0.003 0.000 0.879 116 E CB 0.506 30.206 29.700 -0.001 0.000 0.997 116 E HN 0.757 nan 8.360 nan 0.000 0.478 117 G N 1.457 110.253 108.800 -0.006 0.000 2.866 117 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.207 117 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.207 117 G C 1.025 175.922 174.900 -0.005 0.000 1.402 117 G CA 1.004 46.100 45.100 -0.007 0.000 0.830 117 G HN 0.319 nan 8.290 nan 0.000 0.644 118 S N -0.612 115.085 115.700 -0.005 0.000 2.519 118 S HA 0.531 5.001 4.470 -0.001 0.000 0.245 118 S C 0.408 175.005 174.600 -0.005 0.000 1.152 118 S CA -0.357 57.840 58.200 -0.005 0.000 1.175 118 S CB 0.563 63.761 63.200 -0.004 0.000 0.829 118 S HN 0.295 nan 8.310 nan 0.000 0.472 119 K N 0.907 121.303 120.400 -0.006 0.000 2.850 119 K HA 0.141 4.461 4.320 -0.001 0.000 0.175 119 K C 0.424 177.019 176.600 -0.007 0.000 1.137 119 K CA 0.432 56.715 56.287 -0.006 0.000 1.125 119 K CB 0.564 33.060 32.500 -0.005 0.000 0.766 119 K HN 0.488 nan 8.250 nan 0.000 0.438 120 S N -1.385 114.309 115.700 -0.008 0.000 2.524 120 S HA 0.218 4.687 4.470 -0.001 0.000 0.215 120 S C 0.654 175.247 174.600 -0.012 0.000 0.986 120 S CA -0.256 57.938 58.200 -0.010 0.000 0.911 120 S CB 0.723 63.917 63.200 -0.011 0.000 0.805 120 S HN 0.005 nan 8.310 nan 0.000 0.501 121 S N 0.647 116.341 115.700 -0.011 0.000 2.540 121 S HA 0.376 4.846 4.470 -0.001 0.000 0.275 121 S C 0.156 174.751 174.600 -0.010 0.000 1.123 121 S CA -0.501 57.691 58.200 -0.012 0.000 0.907 121 S CB 1.783 64.974 63.200 -0.015 0.000 1.081 121 S HN 0.156 nan 8.310 nan 0.000 0.476 122 D N 3.120 123.515 120.400 -0.010 0.000 2.204 122 D HA -0.168 4.472 4.640 -0.001 0.000 0.189 122 D C 1.698 177.994 176.300 -0.008 0.000 1.006 122 D CA 3.222 57.217 54.000 -0.008 0.000 0.855 122 D CB -0.538 40.257 40.800 -0.008 0.000 0.946 122 D HN 1.124 nan 8.370 nan 0.000 0.448 123 G N -0.083 108.712 108.800 -0.009 0.000 2.353 123 G HA2 -0.437 3.523 3.960 -0.001 0.000 0.258 123 G HA3 -0.437 3.523 3.960 -0.001 0.000 0.258 123 G C 0.742 175.638 174.900 -0.007 0.000 1.013 123 G CA 1.001 46.096 45.100 -0.008 0.000 0.622 123 G HN 0.480 nan 8.290 nan 0.000 0.535 124 E N -0.834 119.363 120.200 -0.006 0.000 3.112 124 E HA -0.337 4.013 4.350 -0.001 0.000 0.272 124 E C 1.579 178.177 176.600 -0.004 0.000 1.042 124 E CA 2.171 58.569 56.400 -0.005 0.000 0.802 124 E CB -1.607 28.089 29.700 -0.005 0.000 1.404 124 E HN 2.430 nan 8.360 nan 0.000 0.460 125 G N 0.327 109.125 108.800 -0.004 0.000 2.314 125 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.292 125 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.292 125 G C 0.926 175.824 174.900 -0.003 0.000 1.059 125 G CA 1.468 46.566 45.100 -0.003 0.000 0.982 125 G HN 0.701 nan 8.290 nan 0.000 0.505 126 S N 0.052 115.749 115.700 -0.005 0.000 2.341 126 S HA -0.190 4.280 4.470 -0.001 0.000 0.495 126 S C 1.896 176.494 174.600 -0.004 0.000 1.100 126 S CA 1.543 59.739 58.200 -0.006 0.000 2.870 126 S CB -1.216 61.979 63.200 -0.008 0.000 1.820 126 S HN 2.406 nan 8.310 nan 0.000 0.390 127 S N 2.018 117.716 115.700 -0.005 0.000 3.478 127 S HA 0.172 4.641 4.470 -0.001 0.000 0.403 127 S C 0.440 175.039 174.600 -0.002 0.000 0.835 127 S CA -0.251 57.947 58.200 -0.003 0.000 2.026 127 S CB -2.422 60.777 63.200 -0.003 0.000 1.111 127 S HN 1.566 nan 8.310 nan 0.000 0.648 128 C N 0.000 119.299 119.300 -0.001 0.000 2.653 128 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 128 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 128 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 128 C HN 0.000 nan 8.230 nan 0.000 0.568