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 2h4c_1_E DATA FIRST_RESID 1 DATA SEQUENCE NFFQFAEMIV KMTGXKEAVH SYAIYGcYcG WGGQGKPQDA TDRccFVHDc DATA SEQUENCE cYGTVNXDcX NXXXXXXPKM ATYSYSFENG DIVcGDXNNL cLKTVcEcDR DATA SEQUENCE AAAIcLGQNV NTYDKNYENY AIXSHcTEES EQc 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.649 175.510 0.232 0.000 1.280 1 N CA 0.000 53.141 53.050 0.151 0.000 0.885 1 N CB 0.000 38.583 38.487 0.160 0.000 1.341 2 F N -0.514 119.451 119.950 0.026 0.000 2.147 2 F HA 0.359 4.886 4.527 0.000 0.000 0.291 2 F C 1.851 177.705 175.800 0.090 0.000 1.093 2 F CA 0.517 58.552 58.000 0.059 0.000 1.263 2 F CB -0.681 38.245 39.000 -0.124 0.000 1.036 2 F HN 0.277 nan 8.300 nan 0.000 0.481 3 F N 0.928 121.056 119.950 0.296 0.000 2.184 3 F HA -0.287 4.240 4.527 0.000 0.000 0.301 3 F C 2.379 178.268 175.800 0.148 0.000 1.076 3 F CA 1.521 59.627 58.000 0.177 0.000 1.295 3 F CB -1.352 37.716 39.000 0.114 0.000 1.026 3 F HN 0.126 nan 8.300 nan 0.000 0.494 4 Q N -1.472 118.513 119.800 0.308 0.000 2.123 4 Q HA -0.163 4.177 4.340 0.000 0.000 0.199 4 Q C 2.178 178.366 176.000 0.314 0.000 0.966 4 Q CA 1.220 57.155 55.803 0.220 0.000 0.845 4 Q CB -0.493 28.157 28.738 -0.147 0.000 0.907 4 Q HN 0.410 nan 8.270 nan 0.000 0.439 5 F N 1.509 121.547 119.950 0.146 0.000 2.128 5 F HA 0.008 4.535 4.527 0.000 0.000 0.295 5 F C 2.104 177.932 175.800 0.047 0.000 1.100 5 F CA 1.095 59.147 58.000 0.087 0.000 1.260 5 F CB -0.675 38.336 39.000 0.017 0.000 1.009 5 F HN -0.030 nan 8.300 nan 0.000 0.476 6 A N -0.475 122.358 122.820 0.022 0.000 2.070 6 A HA -0.185 4.135 4.320 0.000 0.000 0.220 6 A C 2.216 179.792 177.584 -0.012 0.000 1.159 6 A CA 1.656 53.646 52.037 -0.079 0.000 0.656 6 A CB -0.846 18.202 19.000 0.080 0.000 0.800 6 A HN 0.574 nan 8.150 nan 0.000 0.453 7 E N -1.092 119.151 120.200 0.072 0.000 2.250 7 E HA 0.033 4.383 4.350 0.000 0.000 0.192 7 E C 1.890 178.488 176.600 -0.004 0.000 0.986 7 E CA 0.413 56.853 56.400 0.066 0.000 0.849 7 E CB -0.043 29.754 29.700 0.162 0.000 0.797 7 E HN 0.685 nan 8.360 nan 0.000 0.482 8 M N 0.027 119.618 119.600 -0.014 0.000 2.248 8 M HA -0.004 4.476 4.480 0.000 0.000 0.265 8 M C 2.138 178.387 176.300 -0.085 0.000 1.079 8 M CA 0.828 56.078 55.300 -0.082 0.000 1.150 8 M CB 0.001 32.571 32.600 -0.050 0.000 1.366 8 M HN 0.114 nan 8.290 nan 0.000 0.433 9 I N -0.104 120.391 120.570 -0.125 0.000 2.099 9 I HA -0.276 3.894 4.170 0.000 0.000 0.239 9 I C 2.330 178.380 176.117 -0.112 0.000 1.066 9 I CA 1.289 62.489 61.300 -0.168 0.000 1.324 9 I CB -0.530 37.261 38.000 -0.348 0.000 1.037 9 I HN 0.049 nan 8.210 nan 0.000 0.401 10 V N 0.925 120.770 119.914 -0.117 0.000 2.546 10 V HA -0.299 3.821 4.120 0.000 0.000 0.254 10 V C 2.378 178.392 176.094 -0.133 0.000 1.076 10 V CA 1.811 64.049 62.300 -0.104 0.000 1.087 10 V CB -0.781 30.991 31.823 -0.086 0.000 0.674 10 V HN 0.414 nan 8.190 nan 0.000 0.470 11 K N -1.092 119.189 120.400 -0.198 0.000 2.076 11 K HA 0.026 4.346 4.320 0.000 0.000 0.204 11 K C 1.988 178.473 176.600 -0.191 0.000 1.051 11 K CA 0.924 56.986 56.287 -0.374 0.000 0.949 11 K CB -0.162 31.878 32.500 -0.766 0.000 0.726 11 K HN 0.264 nan 8.250 nan 0.000 0.443 12 M N 0.696 120.255 119.600 -0.068 0.000 2.686 12 M HA -0.032 4.449 4.480 0.000 0.000 0.246 12 M C 1.466 177.784 176.300 0.031 0.000 1.096 12 M CA 1.033 56.366 55.300 0.055 0.000 1.076 12 M CB -0.282 32.354 32.600 0.060 0.000 1.504 12 M HN 0.214 nan 8.290 nan 0.000 0.524 13 T N -1.451 113.096 114.554 -0.013 0.000 1.832 13 T HA 0.572 4.922 4.350 0.000 0.000 0.171 13 T C 0.221 174.901 174.700 -0.032 0.000 0.718 13 T CA 0.258 62.349 62.100 -0.015 0.000 0.980 13 T CB 0.670 69.524 68.868 -0.023 0.000 3.173 13 T HN 0.317 nan 8.240 nan 0.000 0.399 17 E N 0.548 120.656 120.200 -0.153 0.000 3.909 17 E HA 0.371 4.721 4.350 0.000 0.000 0.236 17 E C -0.188 176.286 176.600 -0.210 0.000 1.222 17 E CA 0.273 56.546 56.400 -0.211 0.000 1.205 17 E CB 1.369 30.845 29.700 -0.374 0.000 1.249 17 E HN 0.381 nan 8.360 nan 0.000 0.411 18 A N 0.644 123.380 122.820 -0.141 0.000 1.851 18 A HA -0.156 4.164 4.320 0.000 0.000 0.216 18 A C 2.004 179.514 177.584 -0.124 0.000 1.195 18 A CA 1.590 53.540 52.037 -0.144 0.000 0.622 18 A CB -0.551 18.413 19.000 -0.060 0.000 0.831 18 A HN 0.276 nan 8.150 nan 0.000 0.444 19 V N -0.207 119.697 119.914 -0.017 0.000 2.334 19 V HA -0.505 3.615 4.120 0.000 0.000 0.240 19 V C 2.067 178.211 176.094 0.084 0.000 0.994 19 V CA 2.953 65.297 62.300 0.074 0.000 1.096 19 V CB -1.814 30.109 31.823 0.167 0.000 0.772 19 V HN 0.828 nan 8.190 nan 0.000 0.512 20 H N -0.013 119.020 119.070 -0.061 0.000 1.682 20 H HA -0.309 4.247 4.556 0.000 0.000 0.142 20 H C 2.537 177.796 175.328 -0.114 0.000 1.197 20 H CA 2.658 58.670 56.048 -0.060 0.000 1.770 20 H CB -1.462 28.256 29.762 -0.073 0.000 2.113 20 H HN 0.538 nan 8.280 nan 0.000 0.894 21 S N -0.656 114.943 115.700 -0.167 0.000 2.441 21 S HA -0.207 4.263 4.470 0.000 0.000 0.242 21 S C 0.967 175.358 174.600 -0.348 0.000 1.018 21 S CA 1.564 59.520 58.200 -0.407 0.000 0.988 21 S CB -0.282 62.341 63.200 -0.963 0.000 0.778 21 S HN 0.493 nan 8.310 nan 0.000 0.498 22 Y N 0.131 120.487 120.300 0.093 0.000 2.555 22 Y HA 0.586 5.136 4.550 0.000 0.000 0.259 22 Y C 1.815 177.814 175.900 0.165 0.000 1.179 22 Y CA -0.591 57.583 58.100 0.124 0.000 1.230 22 Y CB -0.775 37.694 38.460 0.016 0.000 1.146 22 Y HN 0.258 nan 8.280 nan 0.000 0.526 23 A N 1.163 124.121 122.820 0.231 0.000 2.076 23 A HA 0.032 4.352 4.320 0.000 0.000 0.220 23 A C 0.794 178.550 177.584 0.286 0.000 1.160 23 A CA 1.354 53.524 52.037 0.221 0.000 0.653 23 A CB -0.459 18.605 19.000 0.108 0.000 0.801 23 A HN 0.281 nan 8.150 nan 0.000 0.455 24 I N -5.533 115.212 120.570 0.292 0.000 2.750 24 I HA 0.468 4.638 4.170 0.000 0.000 0.283 24 I C -1.496 174.824 176.117 0.339 0.000 1.464 24 I CA -0.548 60.916 61.300 0.273 0.000 1.093 24 I CB -0.048 38.049 38.000 0.162 0.000 1.417 24 I HN 0.109 nan 8.210 nan 0.000 0.424 25 Y N 4.977 125.361 120.300 0.140 0.000 2.474 25 Y HA 0.590 5.140 4.550 0.000 0.000 0.326 25 Y C 0.567 176.450 175.900 -0.029 0.000 1.160 25 Y CA 1.053 59.221 58.100 0.113 0.000 1.056 25 Y CB 1.840 40.464 38.460 0.273 0.000 1.330 25 Y HN 1.347 nan 8.280 nan 0.000 0.447 26 G N 2.239 110.663 108.800 -0.627 0.000 2.596 26 G HA2 -0.334 3.626 3.960 0.000 0.000 0.295 26 G HA3 -0.334 3.626 3.960 0.000 0.000 0.295 26 G C 0.339 174.935 174.900 -0.506 0.000 1.240 26 G CA 0.392 45.099 45.100 -0.656 0.000 0.985 26 G HN 1.251 nan 8.290 nan 0.000 0.555 27 c N -1.186 117.215 118.600 -0.332 0.000 3.125 27 c HA 0.675 5.245 4.570 0.000 0.000 0.284 27 c C 1.006 174.663 174.090 -0.722 0.000 1.386 27 c CA 0.343 56.387 56.329 -0.474 0.000 1.763 27 c CB -1.134 41.083 42.510 -0.487 0.000 2.377 27 c HN 0.521 nan 8.230 nan 0.000 0.620 28 Y N -2.424 117.885 120.300 0.015 0.000 2.589 28 Y HA 0.086 4.636 4.550 0.000 0.000 0.274 28 Y C 2.321 178.297 175.900 0.126 0.000 1.177 28 Y CA -0.014 58.141 58.100 0.092 0.000 1.123 28 Y CB -0.624 37.922 38.460 0.145 0.000 1.330 28 Y HN 0.201 nan 8.280 nan 0.000 0.518 29 c N 0.719 119.487 118.600 0.279 0.000 2.437 29 c HA -0.051 4.519 4.570 0.000 0.000 0.284 29 c C 2.390 176.623 174.090 0.237 0.000 1.208 29 c CA 1.695 58.172 56.329 0.247 0.000 1.764 29 c CB -1.264 41.422 42.510 0.293 0.000 2.039 29 c HN 0.657 nan 8.230 nan 0.000 0.444 30 G N -1.664 107.296 108.800 0.268 0.000 3.086 30 G HA2 0.198 4.158 3.960 0.000 0.000 0.159 30 G HA3 0.198 4.158 3.960 0.000 0.000 0.159 30 G C -0.751 174.284 174.900 0.226 0.000 1.654 30 G CA -0.420 44.851 45.100 0.285 0.000 1.078 30 G HN 0.593 nan 8.290 nan 0.000 0.558 31 W N 2.083 123.424 121.300 0.069 0.000 1.265 31 W HA 0.449 5.109 4.660 0.000 0.000 0.544 31 W C 0.898 177.400 176.519 -0.029 0.000 0.608 31 W CA 0.228 57.589 57.345 0.027 0.000 2.428 31 W CB -0.529 28.938 29.460 0.012 0.000 1.367 31 W HN 0.593 nan 8.180 nan 0.000 0.180 32 G N -0.604 108.240 108.800 0.073 0.000 3.253 32 G HA2 0.606 4.566 3.960 0.000 0.000 0.175 32 G HA3 0.606 4.566 3.960 0.000 0.000 0.175 32 G C 0.224 175.027 174.900 -0.162 0.000 1.098 32 G CA -0.194 44.855 45.100 -0.084 0.000 0.790 32 G HN 0.596 nan 8.290 nan 0.000 0.648 33 G N -0.664 107.850 108.800 -0.477 0.000 3.035 33 G HA2 0.359 4.319 3.960 0.000 0.000 0.214 33 G HA3 0.359 4.319 3.960 0.000 0.000 0.214 33 G C -0.463 174.230 174.900 -0.344 0.000 1.063 33 G CA 0.648 45.519 45.100 -0.383 0.000 1.109 33 G HN 0.932 nan 8.290 nan 0.000 0.563 34 Q N -0.650 118.719 119.800 -0.718 0.000 2.791 34 Q HA 0.537 4.877 4.340 0.000 0.000 0.280 34 Q C 0.730 176.623 176.000 -0.180 0.000 0.928 34 Q CA 0.441 56.106 55.803 -0.228 0.000 0.819 34 Q CB 1.088 29.727 28.738 -0.164 0.000 1.552 34 Q HN 2.295 nan 8.270 nan 0.000 0.410 35 G N 2.091 110.868 108.800 -0.038 0.000 2.575 35 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 35 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 35 G C -1.097 173.795 174.900 -0.013 0.000 1.264 35 G CA 0.219 45.303 45.100 -0.027 0.000 0.935 35 G HN 0.580 nan 8.290 nan 0.000 0.568 36 K N 1.973 122.355 120.400 -0.028 0.000 2.164 36 K HA 0.530 4.850 4.320 0.000 0.000 0.258 36 K C -2.309 174.271 176.600 -0.034 0.000 0.951 36 K CA -1.529 54.724 56.287 -0.056 0.000 0.844 36 K CB 2.197 34.673 32.500 -0.039 0.000 1.099 36 K HN 0.429 nan 8.250 nan 0.000 0.435 37 P HA 0.025 nan 4.420 nan 0.000 0.271 37 P C -0.410 176.874 177.300 -0.028 0.000 1.216 37 P CA -0.021 63.071 63.100 -0.014 0.000 0.776 37 P CB 1.197 32.871 31.700 -0.044 0.000 0.881 38 Q N 1.474 121.225 119.800 -0.081 0.000 1.961 38 Q HA -0.017 4.323 4.340 0.000 0.000 0.197 38 Q C 1.032 177.083 176.000 0.086 0.000 0.977 38 Q CA 1.740 57.486 55.803 -0.095 0.000 0.830 38 Q CB -0.283 28.090 28.738 -0.607 0.000 0.896 38 Q HN 0.666 nan 8.270 nan 0.000 0.437 39 D N -2.505 117.990 120.400 0.158 0.000 2.720 39 D HA 0.383 5.023 4.640 0.000 0.000 0.232 39 D C 0.589 176.995 176.300 0.177 0.000 1.173 39 D CA 0.079 54.205 54.000 0.211 0.000 1.082 39 D CB -0.023 40.964 40.800 0.311 0.000 1.235 39 D HN 0.051 nan 8.370 nan 0.000 0.636 40 A N -0.392 122.529 122.820 0.168 0.000 1.929 40 A HA -0.030 4.290 4.320 0.000 0.000 0.216 40 A C 2.058 179.711 177.584 0.114 0.000 1.176 40 A CA 2.065 54.173 52.037 0.120 0.000 0.628 40 A CB -1.165 17.894 19.000 0.098 0.000 0.816 40 A HN 0.604 nan 8.150 nan 0.000 0.444 41 T N -0.137 114.512 114.554 0.158 0.000 2.867 41 T HA -0.111 4.239 4.350 0.000 0.000 0.268 41 T C 1.528 176.301 174.700 0.121 0.000 1.057 41 T CA 1.338 63.485 62.100 0.079 0.000 1.136 41 T CB -0.261 68.618 68.868 0.019 0.000 0.874 41 T HN 0.451 nan 8.240 nan 0.000 0.466 42 D N 0.618 121.190 120.400 0.287 0.000 2.363 42 D HA 0.033 4.673 4.640 0.000 0.000 0.220 42 D C 2.090 178.502 176.300 0.187 0.000 0.994 42 D CA 0.393 54.567 54.000 0.289 0.000 0.890 42 D CB 0.142 41.081 40.800 0.232 0.000 0.906 42 D HN 0.339 nan 8.370 nan 0.000 0.530 43 R N -0.870 119.706 120.500 0.126 0.000 2.087 43 R HA 0.068 4.408 4.340 0.000 0.000 0.216 43 R C 2.598 178.931 176.300 0.055 0.000 1.114 43 R CA 0.655 56.812 56.100 0.095 0.000 1.002 43 R CB -0.346 29.998 30.300 0.073 0.000 0.903 43 R HN 0.162 nan 8.270 nan 0.000 0.445 44 c N 0.454 119.058 118.600 0.007 0.000 2.391 44 c HA -0.217 4.353 4.570 0.000 0.000 0.276 44 c C 2.818 176.874 174.090 -0.055 0.000 1.217 44 c CA 0.513 56.808 56.329 -0.057 0.000 1.766 44 c CB -0.969 41.467 42.510 -0.123 0.000 2.046 44 c HN 0.628 nan 8.230 nan 0.000 0.475 45 c N -0.425 118.176 118.600 0.002 0.000 2.440 45 c HA -0.094 4.476 4.570 0.000 0.000 0.278 45 c C 2.426 176.592 174.090 0.126 0.000 1.295 45 c CA 0.671 57.044 56.329 0.074 0.000 1.738 45 c CB -1.629 40.978 42.510 0.162 0.000 1.987 45 c HN 0.656 nan 8.230 nan 0.000 0.492 46 F N 1.725 121.608 119.950 -0.112 0.000 2.186 46 F HA -0.052 4.475 4.527 0.000 0.000 0.299 46 F C 2.171 177.833 175.800 -0.231 0.000 1.090 46 F CA 1.215 58.989 58.000 -0.376 0.000 1.307 46 F CB -0.573 38.023 39.000 -0.674 0.000 1.019 46 F HN 0.038 nan 8.300 nan 0.000 0.489 47 V N -0.187 119.580 119.914 -0.245 0.000 2.427 47 V HA -0.307 3.813 4.120 0.000 0.000 0.248 47 V C 2.519 178.482 176.094 -0.220 0.000 1.051 47 V CA 2.228 64.355 62.300 -0.288 0.000 1.048 47 V CB -1.026 30.712 31.823 -0.143 0.000 0.666 47 V HN 0.460 nan 8.190 nan 0.000 0.456 48 H N 0.102 118.990 119.070 -0.303 0.000 2.387 48 H HA -0.196 4.360 4.556 0.000 0.000 0.299 48 H C 1.794 176.863 175.328 -0.432 0.000 1.099 48 H CA 1.778 57.576 56.048 -0.417 0.000 1.315 48 H CB 0.187 29.630 29.762 -0.533 0.000 1.380 48 H HN 0.490 nan 8.280 nan 0.000 0.513 49 D N -1.218 119.030 120.400 -0.254 0.000 2.363 49 D HA -0.037 4.603 4.640 0.000 0.000 0.226 49 D C 1.521 177.693 176.300 -0.213 0.000 1.020 49 D CA 0.234 54.115 54.000 -0.197 0.000 0.892 49 D CB 0.232 41.014 40.800 -0.030 0.000 0.900 49 D HN 0.297 nan 8.370 nan 0.000 0.531 50 c N -1.196 117.215 118.600 -0.314 0.000 2.487 50 c HA 0.081 4.651 4.570 0.000 0.000 0.311 50 c C 2.769 176.754 174.090 -0.175 0.000 1.367 50 c CA -0.490 55.656 56.329 -0.305 0.000 1.865 50 c CB -0.549 41.687 42.510 -0.456 0.000 2.277 50 c HN 0.533 nan 8.230 nan 0.000 0.521 51 c N 0.253 118.757 118.600 -0.160 0.000 2.425 51 c HA -0.119 4.451 4.570 0.000 0.000 0.277 51 c C 2.396 176.474 174.090 -0.020 0.000 1.280 51 c CA 1.074 57.347 56.329 -0.092 0.000 1.744 51 c CB -1.447 41.013 42.510 -0.083 0.000 1.989 51 c HN 0.667 nan 8.230 nan 0.000 0.491 52 Y N 0.886 121.013 120.300 -0.287 0.000 2.578 52 Y HA 0.168 4.718 4.550 0.000 0.000 0.297 52 Y C 2.263 178.061 175.900 -0.170 0.000 1.176 52 Y CA 0.901 58.841 58.100 -0.266 0.000 1.315 52 Y CB -0.815 37.452 38.460 -0.322 0.000 1.031 52 Y HN 0.449 nan 8.280 nan 0.000 0.524 53 G N -1.273 107.519 108.800 -0.014 0.000 2.556 53 G HA2 -0.150 3.810 3.960 0.000 0.000 0.209 53 G HA3 -0.150 3.810 3.960 0.000 0.000 0.209 53 G C 1.691 176.559 174.900 -0.053 0.000 1.159 53 G CA 0.824 45.902 45.100 -0.038 0.000 0.828 53 G HN 0.369 nan 8.290 nan 0.000 0.553 54 T N 0.345 114.862 114.554 -0.062 0.000 2.996 54 T HA -0.023 4.327 4.350 0.000 0.000 0.271 54 T C 1.078 175.741 174.700 -0.062 0.000 1.126 54 T CA 0.453 62.517 62.100 -0.060 0.000 1.103 54 T CB -0.661 68.170 68.868 -0.063 0.000 0.870 54 T HN 0.005 nan 8.240 nan 0.000 0.528 55 V N 3.357 123.225 119.914 -0.077 0.000 2.599 55 V HA 0.126 4.246 4.120 0.000 0.000 0.300 55 V C 1.105 177.157 176.094 -0.070 0.000 1.034 55 V CA -0.927 61.320 62.300 -0.088 0.000 1.115 55 V CB -0.039 31.702 31.823 -0.138 0.000 0.934 55 V HN 0.512 nan 8.190 nan 0.000 0.485 69 K N 0.218 120.620 120.400 0.004 0.000 2.281 69 K HA -0.054 4.266 4.320 0.000 0.000 0.203 69 K C 1.428 178.165 176.600 0.228 0.000 1.046 69 K CA 1.403 57.939 56.287 0.416 0.000 0.938 69 K CB -0.061 32.716 32.500 0.461 0.000 0.737 69 K HN 0.151 nan 8.250 nan 0.000 0.458 70 M N 0.265 119.909 119.600 0.073 0.000 2.615 70 M HA 0.191 4.671 4.480 0.000 0.000 0.262 70 M C 0.622 176.945 176.300 0.039 0.000 1.198 70 M CA 0.220 55.545 55.300 0.042 0.000 1.165 70 M CB 0.121 32.725 32.600 0.008 0.000 1.310 70 M HN 0.106 nan 8.290 nan 0.000 0.494 71 A N 1.660 124.494 122.820 0.023 0.000 2.488 71 A HA 0.328 4.648 4.320 0.000 0.000 0.249 71 A C -0.029 177.576 177.584 0.036 0.000 1.083 71 A CA 0.230 52.286 52.037 0.032 0.000 0.768 71 A CB -0.240 18.775 19.000 0.026 0.000 1.017 71 A HN 0.363 nan 8.150 nan 0.000 0.496 72 T N 4.080 118.644 114.554 0.018 0.000 2.929 72 T HA 0.452 4.802 4.350 0.000 0.000 0.331 72 T C -0.182 174.517 174.700 -0.002 0.000 1.120 72 T CA -0.128 61.937 62.100 -0.059 0.000 0.973 72 T CB -0.556 68.303 68.868 -0.014 0.000 1.036 72 T HN 0.524 nan 8.240 nan 0.000 0.502 73 Y N 0.830 121.200 120.300 0.117 0.000 2.281 73 Y HA 0.656 5.206 4.550 0.000 0.000 0.337 73 Y C 0.641 176.639 175.900 0.162 0.000 1.304 73 Y CA -1.503 56.669 58.100 0.121 0.000 1.465 73 Y CB 0.297 38.825 38.460 0.112 0.000 1.350 73 Y HN 0.405 nan 8.280 nan 0.000 0.575 74 S N 1.702 117.646 115.700 0.408 0.000 2.437 74 S HA 0.626 5.096 4.470 0.000 0.000 0.305 74 S C -1.414 173.405 174.600 0.365 0.000 1.109 74 S CA -0.469 57.894 58.200 0.271 0.000 1.099 74 S CB -0.512 62.775 63.200 0.144 0.000 1.004 74 S HN 0.778 nan 8.310 nan 0.000 0.475 75 Y N 1.188 121.616 120.300 0.213 0.000 2.656 75 Y HA 0.785 5.335 4.550 0.000 0.000 0.334 75 Y C -0.884 175.110 175.900 0.157 0.000 1.179 75 Y CA -0.946 57.262 58.100 0.180 0.000 1.050 75 Y CB 0.890 39.490 38.460 0.234 0.000 1.308 75 Y HN 0.467 nan 8.280 nan 0.000 0.456 76 S N 1.304 117.147 115.700 0.238 0.000 2.564 76 S HA 0.558 5.028 4.470 0.000 0.000 0.274 76 S C -2.010 172.821 174.600 0.386 0.000 1.124 76 S CA -0.734 57.544 58.200 0.131 0.000 0.869 76 S CB 1.038 64.283 63.200 0.075 0.000 1.105 76 S HN 0.752 nan 8.310 nan 0.000 0.472 77 F N 2.589 122.628 119.950 0.149 0.000 2.387 77 F HA 0.461 4.988 4.527 0.000 0.000 0.332 77 F C 0.055 175.909 175.800 0.089 0.000 1.174 77 F CA -0.573 57.525 58.000 0.163 0.000 1.257 77 F CB 0.191 39.296 39.000 0.174 0.000 1.569 77 F HN 0.556 nan 8.300 nan 0.000 0.554 78 E N 2.801 122.935 120.200 -0.110 0.000 2.180 78 E HA 0.113 4.463 4.350 0.000 0.000 0.283 78 E C -0.349 176.044 176.600 -0.345 0.000 1.061 78 E CA -0.026 56.265 56.400 -0.182 0.000 0.861 78 E CB 0.252 29.910 29.700 -0.069 0.000 1.056 78 E HN 0.471 nan 8.360 nan 0.000 0.407 79 N N 3.330 121.799 118.700 -0.385 0.000 2.631 79 N HA -0.225 4.515 4.740 0.000 0.000 0.303 79 N C 0.718 175.957 175.510 -0.452 0.000 1.241 79 N CA 1.093 53.928 53.050 -0.359 0.000 0.725 79 N CB -0.453 37.928 38.487 -0.177 0.000 0.989 79 N HN 0.847 nan 8.380 nan 0.000 0.548 80 G N 1.157 109.518 108.800 -0.730 0.000 2.360 80 G HA2 -0.348 3.612 3.960 0.000 0.000 0.302 80 G HA3 -0.348 3.612 3.960 0.000 0.000 0.302 80 G C -0.121 174.671 174.900 -0.181 0.000 0.985 80 G CA 1.030 45.887 45.100 -0.405 0.000 0.767 80 G HN 0.862 nan 8.290 nan 0.000 0.513 81 D N -0.630 119.595 120.400 -0.293 0.000 2.408 81 D HA 0.487 5.127 4.640 0.000 0.000 0.243 81 D C 0.369 176.722 176.300 0.089 0.000 1.075 81 D CA -0.902 53.069 54.000 -0.049 0.000 0.832 81 D CB 0.596 41.358 40.800 -0.064 0.000 1.162 81 D HN 0.126 nan 8.370 nan 0.000 0.515 82 I N 4.361 125.037 120.570 0.176 0.000 2.294 82 I HA 0.172 4.342 4.170 0.000 0.000 0.295 82 I C -0.349 175.859 176.117 0.151 0.000 1.098 82 I CA -0.652 60.785 61.300 0.228 0.000 1.277 82 I CB 0.838 38.919 38.000 0.135 0.000 1.434 82 I HN 0.168 nan 8.210 nan 0.000 0.498 83 V N 5.925 125.956 119.914 0.195 0.000 2.394 83 V HA 0.228 4.348 4.120 0.000 0.000 0.282 83 V C -0.025 176.179 176.094 0.184 0.000 1.031 83 V CA -0.602 61.780 62.300 0.137 0.000 0.881 83 V CB 1.408 33.292 31.823 0.102 0.000 0.982 83 V HN 0.741 nan 8.190 nan 0.000 0.451 84 c N 4.206 122.875 118.600 0.116 0.000 2.223 84 c HA 0.504 5.074 4.570 0.000 0.000 0.324 84 c C 1.622 175.767 174.090 0.092 0.000 1.196 84 c CA -0.279 56.121 56.329 0.119 0.000 1.628 84 c CB 0.020 42.547 42.510 0.027 0.000 2.229 84 c HN 1.105 nan 8.230 nan 0.000 0.486 85 G N 1.751 110.619 108.800 0.113 0.000 2.813 85 G HA2 -0.018 3.942 3.960 0.000 0.000 0.209 85 G HA3 -0.018 3.942 3.960 0.000 0.000 0.209 85 G C 0.416 175.354 174.900 0.065 0.000 1.150 85 G CA 0.138 45.283 45.100 0.075 0.000 0.785 85 G HN 0.707 nan 8.290 nan 0.000 0.535 89 N N 2.092 120.804 118.700 0.019 0.000 2.408 89 N HA 0.295 5.035 4.740 0.000 0.000 0.257 89 N C 1.160 176.673 175.510 0.005 0.000 1.064 89 N CA -0.173 52.884 53.050 0.012 0.000 0.952 89 N CB 0.840 39.337 38.487 0.017 0.000 1.093 89 N HN 0.102 nan 8.380 nan 0.000 0.490 90 L N 2.089 123.309 121.223 -0.004 0.000 2.010 90 L HA -0.361 3.979 4.340 0.000 0.000 0.219 90 L C 2.338 179.194 176.870 -0.023 0.000 1.077 90 L CA 1.437 56.269 54.840 -0.014 0.000 0.773 90 L CB -0.520 41.529 42.059 -0.016 0.000 0.892 90 L HN 0.697 nan 8.230 nan 0.000 0.436 91 c N -0.319 118.267 118.600 -0.023 0.000 2.432 91 c HA -0.136 4.434 4.570 0.000 0.000 0.277 91 c C 2.767 176.836 174.090 -0.033 0.000 1.249 91 c CA 0.642 56.949 56.329 -0.037 0.000 1.725 91 c CB -0.773 41.716 42.510 -0.035 0.000 2.028 91 c HN 0.383 nan 8.230 nan 0.000 0.477 92 L N 0.725 121.946 121.223 -0.003 0.000 1.970 92 L HA -0.211 4.129 4.340 0.000 0.000 0.212 92 L C 2.713 179.600 176.870 0.027 0.000 1.071 92 L CA 2.297 57.158 54.840 0.035 0.000 0.751 92 L CB -0.728 41.371 42.059 0.066 0.000 0.889 92 L HN 0.380 nan 8.230 nan 0.000 0.432 93 K N -0.635 119.772 120.400 0.011 0.000 2.103 93 K HA -0.200 4.120 4.320 0.000 0.000 0.207 93 K C 1.930 178.477 176.600 -0.089 0.000 1.048 93 K CA 1.917 58.188 56.287 -0.028 0.000 0.930 93 K CB -0.112 32.381 32.500 -0.012 0.000 0.716 93 K HN 0.250 nan 8.250 nan 0.000 0.444 94 T N 0.561 115.071 114.554 -0.073 0.000 2.714 94 T HA -0.154 4.196 4.350 0.000 0.000 0.268 94 T C 1.604 176.223 174.700 -0.135 0.000 1.036 94 T CA 1.667 63.712 62.100 -0.093 0.000 1.148 94 T CB -0.159 68.659 68.868 -0.084 0.000 0.856 94 T HN 0.059 nan 8.240 nan 0.000 0.462 95 V N 0.077 119.897 119.914 -0.156 0.000 3.380 95 V HA -0.047 4.073 4.120 0.000 0.000 0.268 95 V C 2.457 178.343 176.094 -0.347 0.000 1.168 95 V CA 0.708 62.885 62.300 -0.206 0.000 1.156 95 V CB -0.661 31.076 31.823 -0.142 0.000 0.785 95 V HN 0.679 nan 8.190 nan 0.000 0.487 96 c N 0.444 118.761 118.600 -0.472 0.000 2.602 96 c HA 0.014 4.584 4.570 0.000 0.000 0.282 96 c C 2.724 176.562 174.090 -0.420 0.000 1.313 96 c CA 0.838 56.676 56.329 -0.818 0.000 1.699 96 c CB -0.118 42.034 42.510 -0.597 0.000 2.124 96 c HN 0.539 nan 8.230 nan 0.000 0.509 97 E N 0.273 120.332 120.200 -0.234 0.000 2.273 97 E HA -0.161 4.189 4.350 0.000 0.000 0.198 97 E C 2.035 178.572 176.600 -0.106 0.000 1.002 97 E CA 1.313 57.631 56.400 -0.138 0.000 0.828 97 E CB -0.541 29.105 29.700 -0.091 0.000 0.747 97 E HN 0.768 nan 8.360 nan 0.000 0.491 98 c N 0.203 118.746 118.600 -0.096 0.000 2.581 98 c HA -0.137 4.433 4.570 0.000 0.000 0.287 98 c C 2.131 176.221 174.090 0.001 0.000 1.241 98 c CA 0.880 57.206 56.329 -0.005 0.000 1.747 98 c CB -1.081 41.425 42.510 -0.007 0.000 2.090 98 c HN 0.464 nan 8.230 nan 0.000 0.460 99 D N 0.014 120.429 120.400 0.026 0.000 2.218 99 D HA -0.206 4.434 4.640 0.000 0.000 0.194 99 D C 2.099 178.343 176.300 -0.093 0.000 1.007 99 D CA 1.592 55.482 54.000 -0.184 0.000 0.879 99 D CB -0.381 40.362 40.800 -0.094 0.000 0.918 99 D HN 0.456 nan 8.370 nan 0.000 0.449 100 R N 0.607 121.043 120.500 -0.107 0.000 2.082 100 R HA -0.071 4.269 4.340 0.000 0.000 0.228 100 R C 2.142 178.411 176.300 -0.051 0.000 1.140 100 R CA 1.945 58.004 56.100 -0.068 0.000 0.920 100 R CB -0.738 29.518 30.300 -0.073 0.000 0.828 100 R HN 0.089 nan 8.270 nan 0.000 0.430 101 A N 0.382 123.163 122.820 -0.064 0.000 1.927 101 A HA -0.204 4.116 4.320 0.000 0.000 0.220 101 A C 2.409 179.943 177.584 -0.084 0.000 1.185 101 A CA 2.242 54.242 52.037 -0.061 0.000 0.639 101 A CB -1.210 17.755 19.000 -0.059 0.000 0.820 101 A HN 0.623 nan 8.150 nan 0.000 0.451 102 A N -0.649 122.079 122.820 -0.153 0.000 1.929 102 A HA 0.297 4.617 4.320 0.000 0.000 0.216 102 A C 2.361 179.922 177.584 -0.037 0.000 1.176 102 A CA 1.672 53.597 52.037 -0.186 0.000 0.628 102 A CB -0.796 17.857 19.000 -0.579 0.000 0.816 102 A HN 1.136 nan 8.150 nan 0.000 0.444 103 A N -1.214 121.635 122.820 0.049 0.000 2.209 103 A HA 0.261 4.581 4.320 0.000 0.000 0.212 103 A C 1.821 179.403 177.584 -0.004 0.000 1.158 103 A CA 1.020 53.075 52.037 0.031 0.000 0.742 103 A CB -0.375 18.660 19.000 0.058 0.000 0.790 103 A HN 0.476 nan 8.150 nan 0.000 0.472 104 I N -2.380 118.183 120.570 -0.010 0.000 3.136 104 I HA -0.073 4.097 4.170 0.000 0.000 0.262 104 I C 2.439 178.547 176.117 -0.014 0.000 1.132 104 I CA 0.554 61.853 61.300 -0.001 0.000 1.450 104 I CB -0.220 37.782 38.000 0.003 0.000 1.315 104 I HN 0.446 nan 8.210 nan 0.000 0.460 105 c N 1.674 120.255 118.600 -0.032 0.000 2.359 105 c HA -0.233 4.337 4.570 0.000 0.000 0.277 105 c C 2.733 176.799 174.090 -0.040 0.000 1.192 105 c CA 1.333 57.641 56.329 -0.036 0.000 1.759 105 c CB -1.110 41.365 42.510 -0.058 0.000 2.038 105 c HN 0.437 nan 8.230 nan 0.000 0.448 106 L N 0.640 121.812 121.223 -0.085 0.000 2.197 106 L HA -0.097 4.243 4.340 0.000 0.000 0.215 106 L C 2.687 179.552 176.870 -0.009 0.000 1.095 106 L CA 1.712 56.484 54.840 -0.114 0.000 0.764 106 L CB -0.946 40.940 42.059 -0.290 0.000 0.897 106 L HN 0.731 nan 8.230 nan 0.000 0.436 107 G N -1.400 107.400 108.800 -0.000 0.000 2.441 107 G HA2 -0.149 3.811 3.960 0.000 0.000 0.212 107 G HA3 -0.149 3.811 3.960 0.000 0.000 0.212 107 G C 1.359 176.274 174.900 0.025 0.000 1.164 107 G CA -0.129 44.983 45.100 0.020 0.000 0.811 107 G HN 0.355 nan 8.290 nan 0.000 0.535 108 Q N 0.467 120.279 119.800 0.020 0.000 2.515 108 Q HA 0.002 4.342 4.340 0.000 0.000 0.215 108 Q C 0.595 176.616 176.000 0.036 0.000 0.983 108 Q CA 0.592 56.409 55.803 0.024 0.000 0.905 108 Q CB 0.034 28.782 28.738 0.017 0.000 0.961 108 Q HN 0.461 nan 8.270 nan 0.000 0.503 109 N N -0.244 118.485 118.700 0.048 0.000 2.377 109 N HA 0.032 4.772 4.740 0.000 0.000 0.259 109 N C 1.052 176.628 175.510 0.110 0.000 1.332 109 N CA 0.252 53.346 53.050 0.074 0.000 0.877 109 N CB 1.381 39.914 38.487 0.076 0.000 1.299 109 N HN 0.076 nan 8.380 nan 0.000 0.501 110 V N -0.783 119.184 119.914 0.090 0.000 2.913 110 V HA -0.178 3.942 4.120 0.000 0.000 0.260 110 V C 1.971 178.140 176.094 0.126 0.000 1.098 110 V CA 1.233 63.592 62.300 0.098 0.000 1.121 110 V CB -0.600 31.236 31.823 0.021 0.000 0.714 110 V HN 0.269 nan 8.190 nan 0.000 0.487 111 N N 1.759 120.519 118.700 0.100 0.000 2.120 111 N HA -0.168 4.572 4.740 0.000 0.000 0.188 111 N C 1.575 177.158 175.510 0.121 0.000 1.024 111 N CA 2.099 55.204 53.050 0.093 0.000 0.852 111 N CB -1.061 37.466 38.487 0.066 0.000 1.003 111 N HN 0.572 nan 8.380 nan 0.000 0.424 112 T N -0.458 114.180 114.554 0.140 0.000 3.148 112 T HA -0.038 4.312 4.350 0.000 0.000 0.253 112 T C 0.199 175.026 174.700 0.211 0.000 1.134 112 T CA -0.258 61.931 62.100 0.150 0.000 1.051 112 T CB -0.571 68.383 68.868 0.143 0.000 0.959 112 T HN 0.274 nan 8.240 nan 0.000 0.525 113 Y N 3.367 123.742 120.300 0.124 0.000 2.650 113 Y HA 0.251 4.801 4.550 0.000 0.000 0.331 113 Y C 0.274 176.291 175.900 0.195 0.000 1.165 113 Y CA -0.914 57.284 58.100 0.164 0.000 1.473 113 Y CB 0.080 38.575 38.460 0.058 0.000 1.224 113 Y HN -0.009 nan 8.280 nan 0.000 0.533 114 D N 4.172 124.498 120.400 -0.122 0.000 2.326 114 D HA 0.262 4.902 4.640 0.000 0.000 0.251 114 D C 0.176 176.357 176.300 -0.198 0.000 1.023 114 D CA -0.468 53.442 54.000 -0.150 0.000 0.966 114 D CB 1.546 42.130 40.800 -0.360 0.000 1.156 114 D HN 0.617 nan 8.370 nan 0.000 0.494 115 K N 0.944 121.295 120.400 -0.081 0.000 2.057 115 K HA 0.043 4.363 4.320 0.000 0.000 0.209 115 K C 1.549 178.166 176.600 0.027 0.000 1.028 115 K CA 0.454 56.760 56.287 0.031 0.000 0.950 115 K CB -0.299 32.229 32.500 0.047 0.000 0.784 115 K HN 0.242 nan 8.250 nan 0.000 0.448 116 N N 0.360 119.035 118.700 -0.041 0.000 2.417 116 N HA -0.155 4.585 4.740 0.000 0.000 0.187 116 N C 1.311 176.874 175.510 0.087 0.000 1.027 116 N CA 0.783 53.826 53.050 -0.012 0.000 0.891 116 N CB -0.175 38.257 38.487 -0.091 0.000 0.956 116 N HN 0.178 nan 8.380 nan 0.000 0.442 117 Y N 1.452 121.682 120.300 -0.116 0.000 2.556 117 Y HA -0.051 4.499 4.550 0.000 0.000 0.290 117 Y C 0.604 176.444 175.900 -0.099 0.000 1.149 117 Y CA 0.253 58.263 58.100 -0.150 0.000 1.329 117 Y CB -0.678 37.368 38.460 -0.690 0.000 0.975 117 Y HN 0.211 nan 8.280 nan 0.000 0.561 118 E N 0.276 120.585 120.200 0.183 0.000 2.383 118 E HA -0.045 4.305 4.350 0.000 0.000 0.264 118 E C 0.487 177.186 176.600 0.165 0.000 1.050 118 E CA -0.226 56.303 56.400 0.215 0.000 0.896 118 E CB 0.145 29.994 29.700 0.248 0.000 0.982 118 E HN 0.222 nan 8.360 nan 0.000 0.424 119 N N 0.918 119.693 118.700 0.125 0.000 2.639 119 N HA -0.291 4.449 4.740 0.000 0.000 0.247 119 N C -0.924 174.639 175.510 0.090 0.000 1.113 119 N CA 0.468 53.560 53.050 0.070 0.000 0.740 119 N CB -0.837 37.676 38.487 0.044 0.000 1.032 119 N HN 0.376 nan 8.380 nan 0.000 0.547 120 Y N -1.212 119.088 120.300 -0.001 0.000 2.518 120 Y HA 0.607 5.157 4.550 0.000 0.000 0.344 120 Y C 0.257 176.154 175.900 -0.006 0.000 0.982 120 Y CA -0.860 57.241 58.100 0.001 0.000 1.234 120 Y CB 0.742 39.181 38.460 -0.035 0.000 1.114 120 Y HN 0.044 nan 8.280 nan 0.000 0.515 121 A N 5.997 128.781 122.820 -0.060 0.000 2.548 121 A HA 0.229 4.549 4.320 0.000 0.000 0.236 121 A C 0.504 178.070 177.584 -0.030 0.000 1.246 121 A CA -0.230 51.700 52.037 -0.179 0.000 0.993 121 A CB -0.281 18.654 19.000 -0.109 0.000 1.209 121 A HN 0.833 nan 8.150 nan 0.000 0.570 125 H N -0.507 118.617 119.070 0.090 0.000 4.184 125 H HA -0.228 4.328 4.556 0.000 0.000 0.200 125 H C 0.438 175.814 175.328 0.080 0.000 0.912 125 H CA 1.293 57.438 56.048 0.162 0.000 1.218 125 H CB -1.629 28.447 29.762 0.522 0.000 1.119 125 H HN 0.646 nan 8.280 nan 0.000 0.340 126 c N 0.065 118.725 118.600 0.100 0.000 2.859 126 c HA 0.178 4.748 4.570 0.000 0.000 0.256 126 c C 1.649 175.732 174.090 -0.013 0.000 1.660 126 c CA 0.155 56.480 56.329 -0.008 0.000 1.755 126 c CB -0.378 42.058 42.510 -0.124 0.000 3.127 126 c HN 0.490 nan 8.230 nan 0.000 0.494 127 T N 0.658 115.219 114.554 0.011 0.000 3.160 127 T HA -0.005 4.345 4.350 0.000 0.000 0.257 127 T C 0.693 175.394 174.700 0.002 0.000 1.147 127 T CA 0.877 62.976 62.100 -0.001 0.000 1.064 127 T CB 0.101 68.967 68.868 -0.004 0.000 0.949 127 T HN 0.658 nan 8.240 nan 0.000 0.526 128 E N 1.924 122.128 120.200 0.006 0.000 2.342 128 E HA 0.185 4.535 4.350 0.000 0.000 0.257 128 E C 0.064 176.664 176.600 0.001 0.000 1.150 128 E CA -0.582 55.821 56.400 0.006 0.000 0.926 128 E CB 0.587 30.292 29.700 0.009 0.000 1.074 128 E HN 0.532 nan 8.360 nan 0.000 0.449 129 E N 0.455 120.657 120.200 0.003 0.000 2.868 129 E HA -0.046 4.304 4.350 0.000 0.000 0.246 129 E C -0.938 175.662 176.600 0.000 0.000 0.962 129 E CA 0.096 56.499 56.400 0.006 0.000 0.955 129 E CB 0.115 29.819 29.700 0.007 0.000 0.903 129 E HN 0.073 nan 8.360 nan 0.000 0.524 130 S N 3.690 119.400 115.700 0.016 0.000 2.466 130 S HA -0.046 4.424 4.470 0.000 0.000 0.286 130 S C 0.257 174.865 174.600 0.013 0.000 1.221 130 S CA -0.349 57.866 58.200 0.026 0.000 1.091 130 S CB 0.335 63.584 63.200 0.083 0.000 0.956 130 S HN 0.641 nan 8.310 nan 0.000 0.501 131 E N 2.673 122.820 120.200 -0.088 0.000 2.442 131 E HA 0.018 4.368 4.350 0.000 0.000 0.260 131 E C 0.089 176.786 176.600 0.162 0.000 1.148 131 E CA 0.295 56.668 56.400 -0.045 0.000 0.976 131 E CB 0.460 30.056 29.700 -0.174 0.000 0.967 131 E HN 0.607 nan 8.360 nan 0.000 0.454 132 Q N 0.197 120.132 119.800 0.224 0.000 2.572 132 Q HA 0.555 4.895 4.340 0.000 0.000 0.284 132 Q C -0.828 175.290 176.000 0.197 0.000 1.091 132 Q CA -0.977 54.978 55.803 0.254 0.000 0.840 132 Q CB 1.897 30.706 28.738 0.118 0.000 1.433 132 Q HN 0.745 nan 8.270 nan 0.000 0.471 133 c N 0.000 118.621 118.600 0.035 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.296 56.329 -0.055 0.000 1.963 133 c CB 0.000 42.361 42.510 -0.248 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568