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 3kc4_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 R N 1.010 121.466 120.500 -0.073 0.000 2.664 2 R HA 0.595 4.935 4.340 -0.000 0.000 0.286 2 R C -0.790 175.421 176.300 -0.149 0.000 0.967 2 R CA -0.779 55.261 56.100 -0.099 0.000 0.933 2 R CB 1.165 31.351 30.300 -0.189 0.000 1.146 2 R HN 0.387 nan 8.270 nan 0.000 0.468 3 H N 0.444 119.399 119.070 -0.192 0.000 2.408 3 H HA 0.395 4.951 4.556 -0.000 0.000 0.345 3 H C -0.609 174.563 175.328 -0.259 0.000 1.547 3 H CA -0.156 55.836 56.048 -0.092 0.000 1.447 3 H CB 0.695 30.486 29.762 0.049 0.000 1.686 3 H HN 0.472 nan 8.280 nan 0.000 0.625 4 Y N -1.234 119.189 120.300 0.204 0.000 2.993 4 Y HA 0.005 4.555 4.550 -0.000 0.000 0.413 4 Y C -0.867 175.103 175.900 0.117 0.000 1.115 4 Y CA -0.833 57.335 58.100 0.114 0.000 1.316 4 Y CB 0.814 39.312 38.460 0.064 0.000 1.601 4 Y HN 0.675 nan 8.280 nan 0.000 0.503 5 E N 1.985 122.371 120.200 0.310 0.000 2.275 5 E HA 0.703 5.053 4.350 -0.000 0.000 0.270 5 E C -1.766 174.931 176.600 0.161 0.000 0.882 5 E CA -0.587 55.938 56.400 0.208 0.000 0.758 5 E CB 1.398 31.207 29.700 0.181 0.000 1.195 5 E HN 0.554 nan 8.360 nan 0.000 0.419 6 I N 4.344 125.000 120.570 0.143 0.000 2.315 6 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 6 I C -0.142 176.073 176.117 0.163 0.000 1.006 6 I CA -0.847 60.553 61.300 0.167 0.000 1.265 6 I CB 1.492 39.627 38.000 0.224 0.000 1.387 6 I HN 0.289 nan 8.210 nan 0.000 0.475 7 V N 8.087 128.095 119.914 0.157 0.000 2.769 7 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 7 V C -1.056 175.132 176.094 0.157 0.000 1.058 7 V CA -0.447 61.890 62.300 0.062 0.000 0.952 7 V CB 1.977 33.871 31.823 0.117 0.000 1.019 7 V HN 0.592 nan 8.190 nan 0.000 0.445 8 F N 3.342 123.360 119.950 0.114 0.000 2.613 8 F HA 0.694 5.221 4.527 -0.000 0.000 0.310 8 F C -0.690 175.045 175.800 -0.108 0.000 1.085 8 F CA -1.236 56.758 58.000 -0.009 0.000 0.945 8 F CB 1.998 40.905 39.000 -0.155 0.000 1.298 8 F HN 0.563 nan 8.300 nan 0.000 0.455 9 M N 4.908 124.548 119.600 0.067 0.000 2.125 9 M HA 0.674 5.154 4.480 -0.000 0.000 0.321 9 M C -1.268 174.987 176.300 -0.075 0.000 0.983 9 M CA -0.838 54.350 55.300 -0.187 0.000 0.934 9 M CB 1.398 33.966 32.600 -0.054 0.000 1.542 9 M HN 0.788 nan 8.290 nan 0.000 0.424 10 V N 1.409 121.264 119.914 -0.099 0.000 3.262 10 V HA 0.543 4.663 4.120 -0.000 0.000 0.313 10 V C 0.065 176.174 176.094 0.025 0.000 1.070 10 V CA -0.670 61.594 62.300 -0.061 0.000 1.049 10 V CB 0.660 32.458 31.823 -0.042 0.000 1.157 10 V HN 0.798 nan 8.190 nan 0.000 0.454 11 H N 0.980 120.021 119.070 -0.050 0.000 2.690 11 H HA 0.300 4.856 4.556 -0.000 0.000 0.365 11 H C -1.874 173.441 175.328 -0.023 0.000 1.142 11 H CA -1.850 54.178 56.048 -0.033 0.000 1.417 11 H CB 0.231 29.978 29.762 -0.026 0.000 1.446 11 H HN 0.400 nan 8.280 nan 0.000 0.599 12 P HA -0.184 nan 4.420 nan 0.000 0.214 12 P C 1.313 178.659 177.300 0.077 0.000 1.163 12 P CA 1.838 64.982 63.100 0.074 0.000 0.883 12 P CB 0.219 31.954 31.700 0.059 0.000 0.788 13 D N -0.551 119.903 120.400 0.091 0.000 2.149 13 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 13 D C 0.821 177.159 176.300 0.063 0.000 1.001 13 D CA 1.364 55.410 54.000 0.078 0.000 0.849 13 D CB -0.933 39.916 40.800 0.081 0.000 0.939 13 D HN 0.198 nan 8.370 nan 0.000 0.449 14 Q N 0.089 119.932 119.800 0.072 0.000 2.375 14 Q HA 0.290 4.630 4.340 -0.000 0.000 0.316 14 Q C 0.598 176.580 176.000 -0.030 0.000 0.927 14 Q CA -0.102 55.678 55.803 -0.037 0.000 1.029 14 Q CB 1.032 29.638 28.738 -0.221 0.000 1.202 14 Q HN 0.227 nan 8.270 nan 0.000 0.431 15 S N 0.149 115.874 115.700 0.042 0.000 2.499 15 S HA -0.014 4.456 4.470 -0.000 0.000 0.225 15 S C 1.302 175.965 174.600 0.105 0.000 1.050 15 S CA 0.123 58.392 58.200 0.115 0.000 0.928 15 S CB 0.421 63.721 63.200 0.167 0.000 0.803 15 S HN 0.309 nan 8.310 nan 0.000 0.506 16 E N 1.700 121.934 120.200 0.057 0.000 2.267 16 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 16 E C 1.866 178.448 176.600 -0.029 0.000 0.998 16 E CA 0.730 57.141 56.400 0.019 0.000 0.830 16 E CB -0.178 29.532 29.700 0.016 0.000 0.751 16 E HN 0.316 nan 8.360 nan 0.000 0.491 17 Q N 0.048 119.814 119.800 -0.057 0.000 2.123 17 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 17 Q C 1.915 177.827 176.000 -0.147 0.000 0.966 17 Q CA 0.798 56.537 55.803 -0.107 0.000 0.845 17 Q CB -0.108 28.544 28.738 -0.143 0.000 0.907 17 Q HN 0.185 nan 8.270 nan 0.000 0.439 18 V N 1.789 121.617 119.914 -0.144 0.000 2.257 18 V HA -0.340 3.780 4.120 -0.000 0.000 0.257 18 V C -0.723 175.254 176.094 -0.195 0.000 1.077 18 V CA 2.641 64.832 62.300 -0.182 0.000 1.063 18 V CB -1.906 29.790 31.823 -0.212 0.000 0.664 18 V HN 0.370 nan 8.190 nan 0.000 0.450 19 P HA -0.111 nan 4.420 nan 0.000 0.213 19 P C 1.792 179.018 177.300 -0.123 0.000 1.170 19 P CA 2.007 65.030 63.100 -0.128 0.000 0.898 19 P CB -0.509 31.137 31.700 -0.091 0.000 0.787 20 G N 0.124 108.853 108.800 -0.119 0.000 2.513 20 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.219 20 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.219 20 G C 1.561 176.354 174.900 -0.178 0.000 1.160 20 G CA 1.464 46.493 45.100 -0.118 0.000 0.767 20 G HN 0.246 nan 8.290 nan 0.000 0.571 21 M N 0.062 119.490 119.600 -0.288 0.000 2.067 21 M HA -0.029 4.451 4.480 -0.000 0.000 0.260 21 M C 2.595 178.481 176.300 -0.690 0.000 1.069 21 M CA 1.558 56.515 55.300 -0.571 0.000 1.117 21 M CB -0.350 31.846 32.600 -0.672 0.000 1.334 21 M HN 0.266 nan 8.290 nan 0.000 0.407 22 I N 0.676 121.020 120.570 -0.376 0.000 2.118 22 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 22 I C 2.763 178.873 176.117 -0.013 0.000 1.070 22 I CA 2.062 63.303 61.300 -0.100 0.000 1.327 22 I CB -0.762 37.222 38.000 -0.026 0.000 1.034 22 I HN 0.526 nan 8.210 nan 0.000 0.405 23 E N 1.779 121.948 120.200 -0.051 0.000 2.038 23 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 23 E C 2.275 178.891 176.600 0.026 0.000 1.000 23 E CA 1.597 57.992 56.400 -0.008 0.000 0.803 23 E CB -0.220 29.462 29.700 -0.031 0.000 0.750 23 E HN 0.432 nan 8.360 nan 0.000 0.448 24 R N -0.911 119.593 120.500 0.006 0.000 2.105 24 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 24 R C 2.579 178.991 176.300 0.187 0.000 1.135 24 R CA 1.806 57.947 56.100 0.068 0.000 0.967 24 R CB -0.368 29.960 30.300 0.047 0.000 0.861 24 R HN 0.428 nan 8.270 nan 0.000 0.442 25 Y N 0.267 120.566 120.300 -0.001 0.000 2.138 25 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 25 Y C 3.110 179.026 175.900 0.026 0.000 1.115 25 Y CA 1.025 59.130 58.100 0.007 0.000 1.105 25 Y CB -0.419 38.052 38.460 0.018 0.000 1.004 25 Y HN 0.238 nan 8.280 nan 0.000 0.494 26 T N -0.912 113.790 114.554 0.246 0.000 2.653 26 T HA -0.321 4.029 4.350 -0.000 0.000 0.268 26 T C 1.939 176.695 174.700 0.093 0.000 1.035 26 T CA 1.287 63.478 62.100 0.150 0.000 1.154 26 T CB -0.945 68.001 68.868 0.130 0.000 0.862 26 T HN 0.366 nan 8.240 nan 0.000 0.441 27 A N 2.283 125.152 122.820 0.082 0.000 1.883 27 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 27 A C 2.901 180.511 177.584 0.043 0.000 1.186 27 A CA 2.434 54.504 52.037 0.054 0.000 0.624 27 A CB -1.530 17.498 19.000 0.047 0.000 0.822 27 A HN 0.842 nan 8.150 nan 0.000 0.444 28 A N -0.228 122.620 122.820 0.046 0.000 1.902 28 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 28 A C 2.141 179.730 177.584 0.009 0.000 1.181 28 A CA 1.553 53.604 52.037 0.023 0.000 0.623 28 A CB -0.636 18.374 19.000 0.017 0.000 0.818 28 A HN 0.515 nan 8.150 nan 0.000 0.443 29 I N -0.428 120.150 120.570 0.013 0.000 2.113 29 I HA -0.248 3.922 4.170 -0.000 0.000 0.238 29 I C 2.651 178.769 176.117 0.001 0.000 1.070 29 I CA 1.901 63.200 61.300 -0.003 0.000 1.332 29 I CB -0.933 37.072 38.000 0.007 0.000 1.044 29 I HN 0.257 nan 8.210 nan 0.000 0.402 30 T N 0.575 115.140 114.554 0.017 0.000 2.699 30 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 30 T C 1.856 176.564 174.700 0.013 0.000 1.036 30 T CA 1.543 63.653 62.100 0.017 0.000 1.147 30 T CB -0.905 67.982 68.868 0.032 0.000 0.862 30 T HN 0.618 nan 8.240 nan 0.000 0.446 31 G N 0.390 109.198 108.800 0.014 0.000 2.586 31 G HA2 0.148 4.108 3.960 -0.000 0.000 0.215 31 G HA3 0.148 4.108 3.960 -0.000 0.000 0.215 31 G C 1.084 175.986 174.900 0.003 0.000 1.128 31 G CA 0.701 45.807 45.100 0.010 0.000 0.774 31 G HN 0.637 nan 8.290 nan 0.000 0.543 32 A N -0.632 122.186 122.820 -0.003 0.000 2.603 32 A HA 0.559 4.879 4.320 -0.000 0.000 0.277 32 A C 0.377 177.955 177.584 -0.012 0.000 1.158 32 A CA 0.652 52.683 52.037 -0.010 0.000 0.962 32 A CB 0.063 19.051 19.000 -0.019 0.000 1.189 32 A HN 0.440 nan 8.150 nan 0.000 0.552 33 E N -1.099 119.096 120.200 -0.009 0.000 7.494 33 E HA 0.067 4.417 4.350 -0.000 0.000 0.356 33 E C -0.221 176.365 176.600 -0.024 0.000 0.670 33 E CA 0.653 57.045 56.400 -0.013 0.000 1.219 33 E CB -1.088 28.605 29.700 -0.012 0.000 0.933 33 E HN 1.728 nan 8.360 nan 0.000 0.264 34 G N 4.239 113.015 108.800 -0.039 0.000 1.968 34 G HA2 0.185 4.145 3.960 -0.000 0.000 0.183 34 G HA3 0.185 4.145 3.960 -0.000 0.000 0.183 34 G C -1.211 173.645 174.900 -0.073 0.000 1.665 34 G CA -0.442 44.623 45.100 -0.058 0.000 1.015 34 G HN 0.282 nan 8.290 nan 0.000 0.624 35 K N 2.838 123.132 120.400 -0.177 0.000 2.394 35 K HA 0.404 4.724 4.320 -0.000 0.000 0.260 35 K C 0.358 176.822 176.600 -0.227 0.000 0.967 35 K CA -1.075 55.143 56.287 -0.115 0.000 0.855 35 K CB 2.003 34.492 32.500 -0.019 0.000 1.101 35 K HN 0.293 nan 8.250 nan 0.000 0.433 36 I N 5.099 125.665 120.570 -0.007 0.000 2.472 36 I HA -0.013 4.157 4.170 -0.000 0.000 0.305 36 I C 0.856 177.069 176.117 0.159 0.000 1.196 36 I CA 0.539 61.869 61.300 0.050 0.000 1.613 36 I CB -1.197 36.851 38.000 0.081 0.000 1.501 36 I HN 0.685 nan 8.210 nan 0.000 0.754 37 H N 4.223 123.346 119.070 0.088 0.000 2.548 37 H HA 0.202 4.758 4.556 -0.000 0.000 0.268 37 H C 0.752 176.129 175.328 0.082 0.000 0.975 37 H CA 0.226 56.328 56.048 0.090 0.000 1.195 37 H CB 0.616 30.456 29.762 0.129 0.000 1.397 37 H HN 0.463 nan 8.280 nan 0.000 0.572 38 R N -0.157 120.467 120.500 0.206 0.000 2.870 38 R HA 0.277 4.617 4.340 -0.000 0.000 0.262 38 R C -1.222 175.139 176.300 0.102 0.000 1.112 38 R CA -0.868 55.307 56.100 0.126 0.000 0.976 38 R CB 1.378 31.744 30.300 0.109 0.000 1.261 38 R HN -0.026 nan 8.270 nan 0.000 0.453 39 L N 0.692 121.951 121.223 0.060 0.000 3.606 39 L HA 0.249 4.589 4.340 -0.000 0.000 0.336 39 L C -0.411 176.456 176.870 -0.004 0.000 1.300 39 L CA 0.317 55.182 54.840 0.042 0.000 1.050 39 L CB 0.461 42.544 42.059 0.039 0.000 1.439 39 L HN 0.593 nan 8.230 nan 0.000 0.621 40 E N 1.180 121.378 120.200 -0.003 0.000 2.415 40 E HA 0.029 4.379 4.350 -0.000 0.000 0.260 40 E C -0.674 175.833 176.600 -0.156 0.000 1.016 40 E CA 0.142 56.478 56.400 -0.106 0.000 0.924 40 E CB 0.436 30.079 29.700 -0.095 0.000 0.961 40 E HN 0.345 nan 8.360 nan 0.000 0.459 41 D N 3.244 123.500 120.400 -0.241 0.000 2.340 41 D HA 0.242 4.882 4.640 -0.000 0.000 0.251 41 D C -0.736 175.307 176.300 -0.429 0.000 1.080 41 D CA 0.021 53.948 54.000 -0.122 0.000 0.971 41 D CB 0.556 41.375 40.800 0.032 0.000 1.137 41 D HN 0.520 nan 8.370 nan 0.000 0.475 42 W N 0.580 121.960 121.300 0.133 0.000 1.641 42 W HA 0.440 5.100 4.660 -0.000 0.000 0.294 42 W C 0.575 177.133 176.519 0.067 0.000 0.886 42 W CA -0.542 56.843 57.345 0.066 0.000 2.194 42 W CB 0.350 29.814 29.460 0.006 0.000 1.139 42 W HN 0.755 nan 8.180 nan 0.000 0.502 43 G N 1.637 110.565 108.800 0.213 0.000 2.749 43 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.242 43 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.242 43 G C 0.043 174.674 174.900 -0.448 0.000 1.364 43 G CA -0.832 44.252 45.100 -0.026 0.000 0.888 43 G HN 0.271 nan 8.290 nan 0.000 0.566 44 R N 1.018 121.068 120.500 -0.749 0.000 3.247 44 R HA 0.167 4.507 4.340 -0.000 0.000 0.212 44 R C 1.231 177.482 176.300 -0.082 0.000 1.604 44 R CA 0.127 55.975 56.100 -0.420 0.000 1.279 44 R CB -0.203 29.918 30.300 -0.298 0.000 1.277 44 R HN 0.592 nan 8.270 nan 0.000 0.669 45 R N 0.723 121.279 120.500 0.094 0.000 2.441 45 R HA 0.113 4.453 4.340 -0.000 0.000 0.284 45 R C -0.171 176.174 176.300 0.075 0.000 1.070 45 R CA -0.715 55.417 56.100 0.052 0.000 1.047 45 R CB 0.916 31.212 30.300 -0.008 0.000 1.016 45 R HN 0.294 nan 8.270 nan 0.000 0.477 46 Q N 1.813 121.599 119.800 -0.023 0.000 2.432 46 Q HA -0.017 4.323 4.340 -0.000 0.000 0.264 46 Q C 0.842 176.792 176.000 -0.083 0.000 1.035 46 Q CA -0.119 55.654 55.803 -0.051 0.000 0.908 46 Q CB 0.803 29.438 28.738 -0.170 0.000 1.280 46 Q HN 0.751 nan 8.270 nan 0.000 0.455 47 L N 2.411 123.588 121.223 -0.076 0.000 2.201 47 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 47 L C 1.254 177.657 176.870 -0.778 0.000 1.105 47 L CA 1.131 55.792 54.840 -0.298 0.000 0.775 47 L CB -0.456 41.456 42.059 -0.244 0.000 0.913 47 L HN 0.983 nan 8.230 nan 0.000 0.440 48 A N -1.427 121.100 122.820 -0.489 0.000 3.686 48 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 48 A C 0.077 177.603 177.584 -0.097 0.000 1.167 48 A CA 0.500 52.334 52.037 -0.339 0.000 1.575 48 A CB -1.972 16.878 19.000 -0.250 0.000 0.948 48 A HN 0.523 nan 8.150 nan 0.000 0.820 49 Y N -5.051 115.408 120.300 0.264 0.000 2.604 49 Y HA 0.671 5.221 4.550 -0.000 0.000 0.331 49 Y C -2.701 173.315 175.900 0.194 0.000 1.158 49 Y CA -1.574 56.687 58.100 0.269 0.000 1.056 49 Y CB 0.491 39.016 38.460 0.107 0.000 1.330 49 Y HN -0.087 nan 8.280 nan 0.000 0.457 50 P HA 0.048 nan 4.420 nan 0.000 0.245 50 P C 0.102 177.409 177.300 0.013 0.000 1.206 50 P CA 0.717 63.672 63.100 -0.242 0.000 0.781 50 P CB 0.592 32.146 31.700 -0.242 0.000 0.994 51 I N 0.948 121.654 120.570 0.226 0.000 2.634 51 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 51 I C 1.131 177.394 176.117 0.244 0.000 1.124 51 I CA -0.069 61.330 61.300 0.166 0.000 1.417 51 I CB -1.117 36.898 38.000 0.026 0.000 1.396 51 I HN 0.065 nan 8.210 nan 0.000 0.571 52 N N 3.930 122.704 118.700 0.124 0.000 2.727 52 N HA -0.259 4.480 4.740 -0.000 0.000 0.251 52 N C -0.113 175.458 175.510 0.101 0.000 1.040 52 N CA 1.021 54.142 53.050 0.118 0.000 0.712 52 N CB -0.713 37.868 38.487 0.157 0.000 0.912 52 N HN 0.745 nan 8.380 nan 0.000 0.545 53 K N 0.137 120.564 120.400 0.044 0.000 3.255 53 K HA -0.108 4.212 4.320 -0.000 0.000 0.267 53 K C 0.429 177.020 176.600 -0.015 0.000 1.195 53 K CA 0.933 57.221 56.287 0.002 0.000 0.805 53 K CB -1.514 30.988 32.500 0.004 0.000 1.325 53 K HN 0.504 nan 8.250 nan 0.000 0.489 54 L N -2.262 118.913 121.223 -0.081 0.000 7.312 54 L HA -0.328 4.012 4.340 -0.000 0.000 0.053 54 L C -0.019 176.771 176.870 -0.134 0.000 1.661 54 L CA 1.187 55.903 54.840 -0.208 0.000 1.520 54 L CB -0.892 41.096 42.059 -0.118 0.000 2.860 54 L HN 0.633 nan 8.230 nan 0.000 1.142 55 H N 1.029 120.098 119.070 -0.002 0.000 2.947 55 H HA 0.491 5.046 4.556 -0.000 0.000 0.354 55 H C -0.881 174.442 175.328 -0.007 0.000 1.085 55 H CA -0.711 55.327 56.048 -0.017 0.000 1.253 55 H CB 1.887 31.641 29.762 -0.014 0.000 1.757 55 H HN 0.445 nan 8.280 nan 0.000 0.523 56 K N 1.233 121.704 120.400 0.118 0.000 5.707 56 K HA 0.084 4.404 4.320 -0.000 0.000 0.660 56 K C -1.080 175.542 176.600 0.038 0.000 1.386 56 K CA 0.704 57.024 56.287 0.055 0.000 1.556 56 K CB -1.095 31.416 32.500 0.019 0.000 1.957 56 K HN 0.705 nan 8.250 nan 0.000 0.357 57 A N 2.550 125.396 122.820 0.042 0.000 2.469 57 A HA 0.661 4.981 4.320 -0.000 0.000 0.299 57 A C -0.853 176.622 177.584 -0.181 0.000 1.098 57 A CA -0.735 51.263 52.037 -0.064 0.000 0.737 57 A CB 1.059 19.983 19.000 -0.128 0.000 1.312 57 A HN 0.489 nan 8.150 nan 0.000 0.414 58 H N -0.002 118.940 119.070 -0.213 0.000 2.525 58 H HA 0.483 5.039 4.556 -0.000 0.000 0.339 58 H C -1.557 173.504 175.328 -0.444 0.000 1.109 58 H CA 0.815 56.767 56.048 -0.159 0.000 1.352 58 H CB 0.709 30.429 29.762 -0.069 0.000 1.461 58 H HN 0.551 nan 8.280 nan 0.000 0.533 59 Y N 1.584 122.046 120.300 0.271 0.000 2.391 59 Y HA 0.358 4.908 4.550 -0.000 0.000 0.341 59 Y C -0.448 175.524 175.900 0.120 0.000 0.965 59 Y CA -0.678 57.498 58.100 0.127 0.000 1.067 59 Y CB 2.160 40.726 38.460 0.177 0.000 1.199 59 Y HN 0.335 nan 8.280 nan 0.000 0.450 60 V N 5.438 125.316 119.914 -0.059 0.000 2.752 60 V HA 0.556 4.676 4.120 -0.000 0.000 0.302 60 V C -1.621 174.328 176.094 -0.242 0.000 1.133 60 V CA -0.691 61.502 62.300 -0.178 0.000 0.919 60 V CB 1.177 32.778 31.823 -0.370 0.000 1.026 60 V HN 0.735 nan 8.190 nan 0.000 0.429 61 L N 6.337 127.563 121.223 0.005 0.000 2.469 61 L HA 0.572 4.912 4.340 -0.000 0.000 0.253 61 L C 0.667 177.575 176.870 0.062 0.000 1.143 61 L CA -0.607 54.278 54.840 0.075 0.000 0.804 61 L CB 1.274 43.447 42.059 0.190 0.000 1.214 61 L HN 0.624 nan 8.230 nan 0.000 0.476 62 M N -0.497 119.170 119.600 0.113 0.000 1.999 62 M HA 0.114 4.594 4.480 -0.000 0.000 0.312 62 M C -0.005 176.365 176.300 0.116 0.000 0.982 62 M CA 0.105 55.478 55.300 0.122 0.000 1.125 62 M CB -0.392 32.299 32.600 0.152 0.000 2.053 62 M HN 0.562 nan 8.290 nan 0.000 0.703 63 N N 0.970 119.756 118.700 0.144 0.000 2.727 63 N HA -0.134 4.606 4.740 -0.000 0.000 0.249 63 N C -0.328 175.231 175.510 0.081 0.000 1.048 63 N CA 0.414 53.574 53.050 0.184 0.000 0.714 63 N CB -1.212 37.429 38.487 0.257 0.000 0.959 63 N HN 0.238 nan 8.380 nan 0.000 0.544 64 V N -0.012 119.923 119.914 0.035 0.000 2.834 64 V HA 0.191 4.311 4.120 -0.000 0.000 0.301 64 V C 0.663 176.609 176.094 -0.246 0.000 1.066 64 V CA -0.290 61.920 62.300 -0.149 0.000 1.052 64 V CB 1.717 33.530 31.823 -0.017 0.000 1.021 64 V HN 0.308 nan 8.190 nan 0.000 0.480 65 E N 4.514 124.381 120.200 -0.555 0.000 2.376 65 E HA 0.624 4.974 4.350 -0.000 0.000 0.236 65 E C -0.666 175.815 176.600 -0.197 0.000 0.962 65 E CA -0.393 55.729 56.400 -0.464 0.000 0.768 65 E CB 0.842 30.054 29.700 -0.812 0.000 1.236 65 E HN 0.863 nan 8.360 nan 0.000 0.431 66 A N 4.407 127.229 122.820 0.003 0.000 2.384 66 A HA 0.737 5.057 4.320 -0.000 0.000 0.312 66 A C -2.665 174.990 177.584 0.118 0.000 1.113 66 A CA -1.737 50.323 52.037 0.039 0.000 0.779 66 A CB 1.277 20.299 19.000 0.036 0.000 1.307 66 A HN 0.405 nan 8.150 nan 0.000 0.436 67 P HA 0.066 nan 4.420 nan 0.000 0.272 67 P C 0.509 177.902 177.300 0.154 0.000 1.223 67 P CA -0.087 63.070 63.100 0.095 0.000 0.784 67 P CB 0.754 32.476 31.700 0.036 0.000 0.923 68 Q N 3.053 122.978 119.800 0.209 0.000 2.156 68 Q HA -0.262 4.078 4.340 -0.000 0.000 0.211 68 Q C 1.239 177.260 176.000 0.036 0.000 0.995 68 Q CA 2.149 58.055 55.803 0.172 0.000 0.877 68 Q CB -1.435 27.401 28.738 0.163 0.000 0.920 68 Q HN 0.545 nan 8.270 nan 0.000 0.416 69 E N 0.315 120.527 120.200 0.021 0.000 2.164 69 E HA -0.190 4.160 4.350 -0.000 0.000 0.206 69 E C 2.083 178.657 176.600 -0.044 0.000 1.032 69 E CA 1.998 58.390 56.400 -0.014 0.000 0.832 69 E CB -0.093 29.602 29.700 -0.008 0.000 0.742 69 E HN 0.282 nan 8.360 nan 0.000 0.460 70 V N 0.664 120.550 119.914 -0.046 0.000 2.825 70 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 70 V C 1.972 177.990 176.094 -0.127 0.000 1.068 70 V CA 0.553 62.809 62.300 -0.074 0.000 1.088 70 V CB -0.092 31.700 31.823 -0.051 0.000 0.733 70 V HN 0.246 nan 8.190 nan 0.000 0.468 71 I N 0.570 121.054 120.570 -0.144 0.000 2.286 71 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 71 I C 2.210 178.178 176.117 -0.248 0.000 1.115 71 I CA 1.430 62.590 61.300 -0.234 0.000 1.392 71 I CB -1.243 36.565 38.000 -0.319 0.000 1.065 71 I HN 0.342 nan 8.210 nan 0.000 0.418 72 D N 1.512 121.805 120.400 -0.179 0.000 2.095 72 D HA -0.222 4.418 4.640 -0.000 0.000 0.192 72 D C 2.038 178.218 176.300 -0.199 0.000 0.990 72 D CA 1.730 55.634 54.000 -0.160 0.000 0.836 72 D CB -0.477 40.262 40.800 -0.102 0.000 0.979 72 D HN 0.553 nan 8.370 nan 0.000 0.447 73 E N 1.156 121.249 120.200 -0.179 0.000 2.171 73 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 73 E C 2.448 178.899 176.600 -0.249 0.000 0.997 73 E CA 0.781 57.077 56.400 -0.173 0.000 0.810 73 E CB -0.636 28.985 29.700 -0.133 0.000 0.738 73 E HN 0.321 nan 8.360 nan 0.000 0.467 74 L N 0.853 121.844 121.223 -0.387 0.000 2.056 74 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 74 L C 2.579 178.825 176.870 -1.039 0.000 1.078 74 L CA 1.194 55.644 54.840 -0.651 0.000 0.749 74 L CB -0.408 41.194 42.059 -0.762 0.000 0.901 74 L HN 0.028 nan 8.230 nan 0.000 0.433 75 E N -0.118 119.578 120.200 -0.841 0.000 2.106 75 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 75 E C 2.195 178.648 176.600 -0.245 0.000 0.984 75 E CA 1.647 57.674 56.400 -0.621 0.000 0.806 75 E CB -0.725 28.783 29.700 -0.320 0.000 0.750 75 E HN 0.446 nan 8.360 nan 0.000 0.458 76 T N 1.520 115.958 114.554 -0.193 0.000 2.652 76 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 76 T C 1.962 176.678 174.700 0.028 0.000 1.039 76 T CA 2.356 64.402 62.100 -0.090 0.000 1.153 76 T CB -0.778 68.020 68.868 -0.115 0.000 0.863 76 T HN 0.281 nan 8.240 nan 0.000 0.428 77 T N 2.306 116.881 114.554 0.035 0.000 2.592 77 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 77 T C 1.696 176.598 174.700 0.336 0.000 1.060 77 T CA 1.689 63.909 62.100 0.200 0.000 1.167 77 T CB -1.103 67.818 68.868 0.088 0.000 0.863 77 T HN 0.469 nan 8.240 nan 0.000 0.431 78 F N 1.430 121.405 119.950 0.041 0.000 2.126 78 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 78 F C 2.567 178.419 175.800 0.086 0.000 1.096 78 F CA 0.527 58.547 58.000 0.032 0.000 1.255 78 F CB -0.320 38.682 39.000 0.005 0.000 0.997 78 F HN -0.001 nan 8.300 nan 0.000 0.479 79 R N -0.218 120.458 120.500 0.294 0.000 2.386 79 R HA -0.056 4.284 4.340 -0.000 0.000 0.216 79 R C 0.065 176.545 176.300 0.301 0.000 1.119 79 R CA 0.539 56.772 56.100 0.221 0.000 1.158 79 R CB -0.625 29.750 30.300 0.125 0.000 1.057 79 R HN 0.378 nan 8.270 nan 0.000 0.489 80 F N -0.680 119.324 119.950 0.090 0.000 3.126 80 F HA 0.220 4.747 4.527 -0.000 0.000 0.327 80 F C -1.112 174.730 175.800 0.070 0.000 1.284 80 F CA -0.703 57.335 58.000 0.064 0.000 0.906 80 F CB 0.626 39.651 39.000 0.042 0.000 1.599 80 F HN -0.160 nan 8.300 nan 0.000 0.490 81 N N 1.649 120.408 118.700 0.099 0.000 2.258 81 N HA 0.173 4.913 4.740 -0.000 0.000 0.299 81 N C -1.375 174.117 175.510 -0.031 0.000 1.047 81 N CA -0.368 52.677 53.050 -0.008 0.000 0.814 81 N CB 1.700 40.205 38.487 0.030 0.000 1.413 81 N HN 0.096 nan 8.380 nan 0.000 0.478 82 D N 1.751 122.094 120.400 -0.094 0.000 2.608 82 D HA 0.544 5.184 4.640 -0.000 0.000 0.224 82 D C 0.155 176.170 176.300 -0.475 0.000 1.123 82 D CA -0.004 53.924 54.000 -0.121 0.000 1.030 82 D CB -0.254 40.524 40.800 -0.037 0.000 1.093 82 D HN 0.595 nan 8.370 nan 0.000 0.497 83 A N 1.067 123.378 122.820 -0.848 0.000 3.461 83 A HA 0.044 4.364 4.320 -0.000 0.000 0.102 83 A C -0.516 176.742 177.584 -0.543 0.000 1.325 83 A CA -0.123 51.444 52.037 -0.785 0.000 1.398 83 A CB -0.146 18.605 19.000 -0.415 0.000 1.167 83 A HN 0.101 nan 8.150 nan 0.000 0.527 84 V N 3.687 123.353 119.914 -0.413 0.000 2.529 84 V HA 0.271 4.391 4.120 -0.000 0.000 0.292 84 V C 1.298 177.268 176.094 -0.208 0.000 1.028 84 V CA 0.856 62.891 62.300 -0.441 0.000 1.074 84 V CB -0.088 31.046 31.823 -1.149 0.000 0.958 84 V HN 0.678 nan 8.190 nan 0.000 0.481 85 I N 4.644 125.187 120.570 -0.045 0.000 6.277 85 I HA 0.380 4.550 4.170 -0.000 0.000 0.224 85 I C 1.203 177.375 176.117 0.091 0.000 0.866 85 I CA -0.592 60.755 61.300 0.080 0.000 1.693 85 I CB -0.185 37.893 38.000 0.130 0.000 1.372 85 I HN 0.552 nan 8.210 nan 0.000 0.455 86 R N 1.805 122.371 120.500 0.110 0.000 2.652 86 R HA 0.571 4.911 4.340 -0.000 0.000 0.272 86 R C -0.323 176.063 176.300 0.144 0.000 1.162 86 R CA -0.090 56.094 56.100 0.140 0.000 1.199 86 R CB 0.745 31.123 30.300 0.129 0.000 1.166 86 R HN 0.717 nan 8.270 nan 0.000 0.597 87 S N -0.581 115.231 115.700 0.187 0.000 2.798 87 S HA 0.288 4.758 4.470 -0.000 0.000 0.291 87 S C -1.595 173.133 174.600 0.213 0.000 0.894 87 S CA -0.797 57.548 58.200 0.241 0.000 0.838 87 S CB 0.680 64.099 63.200 0.364 0.000 1.047 87 S HN 0.720 nan 8.310 nan 0.000 0.482 88 M N 3.771 123.485 119.600 0.190 0.000 2.593 88 M HA 0.842 5.322 4.480 -0.000 0.000 0.290 88 M C -1.822 174.553 176.300 0.124 0.000 1.244 88 M CA -0.433 54.951 55.300 0.140 0.000 0.857 88 M CB 2.170 34.837 32.600 0.111 0.000 1.738 88 M HN 0.559 nan 8.290 nan 0.000 0.461 89 V N 3.834 123.797 119.914 0.081 0.000 2.876 89 V HA 0.531 4.651 4.120 -0.000 0.000 0.312 89 V C -0.302 175.858 176.094 0.109 0.000 1.085 89 V CA -0.738 61.593 62.300 0.051 0.000 0.945 89 V CB 2.053 33.804 31.823 -0.120 0.000 1.017 89 V HN 0.954 nan 8.190 nan 0.000 0.428 90 M N 2.593 122.311 119.600 0.197 0.000 2.441 90 M HA 0.622 5.102 4.480 -0.000 0.000 0.192 90 M C 0.240 176.755 176.300 0.358 0.000 1.591 90 M CA 0.200 55.627 55.300 0.212 0.000 1.796 90 M CB 0.061 32.755 32.600 0.157 0.000 1.011 90 M HN 0.789 nan 8.290 nan 0.000 0.839 91 R N -1.300 119.372 120.500 0.287 0.000 2.826 91 R HA 0.486 4.826 4.340 -0.000 0.000 0.269 91 R C 0.301 176.580 176.300 -0.035 0.000 1.031 91 R CA -0.292 55.870 56.100 0.104 0.000 0.900 91 R CB 0.458 30.789 30.300 0.051 0.000 1.318 91 R HN 0.277 nan 8.270 nan 0.000 0.447 92 T N 0.758 115.198 114.554 -0.190 0.000 2.732 92 T HA -0.004 4.346 4.350 -0.000 0.000 0.261 92 T C -0.004 174.659 174.700 -0.061 0.000 1.040 92 T CA 1.498 63.521 62.100 -0.127 0.000 1.145 92 T CB -0.385 68.388 68.868 -0.160 0.000 0.866 92 T HN 0.653 nan 8.240 nan 0.000 0.427 93 K N 0.797 121.175 120.400 -0.037 0.000 3.125 93 K HA -0.191 4.129 4.320 -0.000 0.000 0.268 93 K C -0.632 176.031 176.600 0.106 0.000 1.078 93 K CA 0.511 56.823 56.287 0.043 0.000 0.775 93 K CB -2.386 30.140 32.500 0.043 0.000 1.253 93 K HN 0.630 nan 8.250 nan 0.000 0.486 94 H N -2.573 116.441 119.070 -0.093 0.000 2.756 94 H HA -0.166 4.390 4.556 -0.000 0.000 0.315 94 H C 0.294 175.492 175.328 -0.216 0.000 1.210 94 H CA 0.748 56.729 56.048 -0.111 0.000 1.150 94 H CB -1.788 27.932 29.762 -0.070 0.000 1.463 94 H HN 1.166 nan 8.280 nan 0.000 0.427 95 A N -1.357 121.254 122.820 -0.348 0.000 2.435 95 A HA -0.007 4.313 4.320 -0.000 0.000 0.686 95 A C -0.259 177.068 177.584 -0.429 0.000 0.138 95 A CA 0.160 51.623 52.037 -0.957 0.000 0.024 95 A CB -0.661 17.880 19.000 -0.765 0.000 3.974 95 A HN 0.533 nan 8.150 nan 0.000 0.548 96 V N 3.641 123.407 119.914 -0.246 0.000 2.409 96 V HA 0.755 4.875 4.120 -0.000 0.000 0.290 96 V C 0.680 177.023 176.094 0.416 0.000 1.017 96 V CA 0.505 62.887 62.300 0.138 0.000 0.841 96 V CB 1.525 33.478 31.823 0.217 0.000 1.003 96 V HN 1.377 nan 8.190 nan 0.000 0.426 97 T N 3.127 117.849 114.554 0.279 0.000 3.051 97 T HA 0.202 4.552 4.350 -0.000 0.000 0.254 97 T C 0.220 175.037 174.700 0.196 0.000 0.916 97 T CA 0.365 62.648 62.100 0.305 0.000 0.894 97 T CB 0.812 69.713 68.868 0.055 0.000 1.251 97 T HN 0.855 nan 8.240 nan 0.000 0.517 98 E N -0.309 119.974 120.200 0.138 0.000 2.449 98 E HA 0.786 5.136 4.350 -0.000 0.000 0.278 98 E C -0.902 175.768 176.600 0.116 0.000 1.059 98 E CA -0.715 55.760 56.400 0.125 0.000 0.854 98 E CB 1.130 30.884 29.700 0.090 0.000 1.465 98 E HN -0.040 nan 8.360 nan 0.000 0.462 99 A N 0.035 122.931 122.820 0.126 0.000 2.577 99 A HA 0.449 4.769 4.320 -0.000 0.000 0.195 99 A C 0.060 177.728 177.584 0.140 0.000 1.407 99 A CA 0.482 52.590 52.037 0.118 0.000 1.056 99 A CB 0.182 19.253 19.000 0.119 0.000 1.165 99 A HN 0.596 nan 8.150 nan 0.000 0.472 100 S N 0.000 115.805 115.700 0.175 0.000 2.498 100 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 100 S CA 0.000 58.320 58.200 0.200 0.000 1.107 100 S CB 0.000 63.432 63.200 0.386 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517