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 1cl5_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.748 174.600 0.246 0.000 1.055 1 S CA 0.000 58.291 58.200 0.151 0.000 1.107 1 S CB 0.000 63.253 63.200 0.088 0.000 0.593 2 L N 0.921 122.311 121.223 0.279 0.000 2.275 2 L HA 0.084 4.425 4.340 0.001 0.000 0.215 2 L C 2.108 179.116 176.870 0.231 0.000 1.119 2 L CA 0.959 56.005 54.840 0.344 0.000 0.790 2 L CB -0.758 41.502 42.059 0.334 0.000 0.919 2 L HN 0.650 nan 8.230 nan 0.000 0.443 3 L N -0.485 120.824 121.223 0.143 0.000 2.012 3 L HA -0.262 4.079 4.340 0.001 0.000 0.210 3 L C 2.373 179.301 176.870 0.095 0.000 1.073 3 L CA 1.529 56.424 54.840 0.091 0.000 0.748 3 L CB -0.442 41.643 42.059 0.043 0.000 0.891 3 L HN 0.250 nan 8.230 nan 0.000 0.431 4 E N -0.576 119.658 120.200 0.057 0.000 2.072 4 E HA -0.175 4.176 4.350 0.001 0.000 0.190 4 E C 1.866 178.620 176.600 0.257 0.000 0.982 4 E CA 0.811 57.247 56.400 0.061 0.000 0.803 4 E CB -0.223 29.232 29.700 -0.408 0.000 0.755 4 E HN 0.249 nan 8.360 nan 0.000 0.453 5 F N 1.075 121.099 119.950 0.123 0.000 2.102 5 F HA 0.012 4.540 4.527 0.002 0.000 0.298 5 F C 2.155 178.020 175.800 0.108 0.000 1.105 5 F CA 1.606 59.697 58.000 0.151 0.000 1.239 5 F CB -0.903 38.233 39.000 0.226 0.000 0.991 5 F HN 0.057 nan 8.300 nan 0.000 0.474 6 G N -0.218 108.629 108.800 0.079 0.000 2.448 6 G HA2 -0.290 3.671 3.960 0.001 0.000 0.219 6 G HA3 -0.290 3.671 3.960 0.001 0.000 0.219 6 G C 1.836 176.746 174.900 0.017 0.000 1.127 6 G CA 0.792 45.864 45.100 -0.046 0.000 0.766 6 G HN 0.380 nan 8.290 nan 0.000 0.552 7 K N -0.428 120.034 120.400 0.105 0.000 2.031 7 K HA 0.100 4.421 4.320 0.001 0.000 0.205 7 K C 2.625 179.318 176.600 0.156 0.000 1.049 7 K CA 0.702 57.074 56.287 0.143 0.000 0.939 7 K CB -0.176 32.453 32.500 0.216 0.000 0.717 7 K HN 0.272 nan 8.250 nan 0.000 0.438 8 M N 0.537 120.227 119.600 0.150 0.000 2.067 8 M HA -0.186 4.295 4.480 0.001 0.000 0.260 8 M C 2.223 178.546 176.300 0.038 0.000 1.069 8 M CA 1.567 56.904 55.300 0.061 0.000 1.117 8 M CB -0.438 32.143 32.600 -0.031 0.000 1.334 8 M HN 0.145 nan 8.290 nan 0.000 0.407 9 I N 0.518 121.078 120.570 -0.016 0.000 2.113 9 I HA -0.346 3.825 4.170 0.001 0.000 0.242 9 I C 2.482 178.598 176.117 -0.002 0.000 1.064 9 I CA 1.452 62.714 61.300 -0.064 0.000 1.320 9 I CB -0.367 37.488 38.000 -0.242 0.000 1.028 9 I HN 0.287 nan 8.210 nan 0.000 0.406 10 L N 0.451 121.678 121.223 0.006 0.000 2.083 10 L HA -0.205 4.136 4.340 0.001 0.000 0.209 10 L C 2.239 179.128 176.870 0.032 0.000 1.083 10 L CA 1.842 56.694 54.840 0.019 0.000 0.752 10 L CB -0.542 41.531 42.059 0.023 0.000 0.899 10 L HN 0.194 nan 8.230 nan 0.000 0.433 11 E N -0.782 119.451 120.200 0.054 0.000 2.107 11 E HA -0.222 4.129 4.350 0.001 0.000 0.191 11 E C 1.984 178.611 176.600 0.046 0.000 0.982 11 E CA 1.154 57.592 56.400 0.063 0.000 0.809 11 E CB 0.094 29.860 29.700 0.110 0.000 0.756 11 E HN 0.476 nan 8.360 nan 0.000 0.459 12 E N -0.628 119.595 120.200 0.039 0.000 2.122 12 E HA -0.069 4.282 4.350 0.001 0.000 0.190 12 E C 1.856 178.472 176.600 0.027 0.000 0.977 12 E CA 1.532 57.949 56.400 0.029 0.000 0.820 12 E CB 0.276 29.988 29.700 0.020 0.000 0.770 12 E HN 0.287 nan 8.360 nan 0.000 0.462 13 T N -3.753 110.818 114.554 0.029 0.000 2.971 13 T HA 0.455 4.805 4.350 0.001 0.000 0.252 13 T C 1.005 175.696 174.700 -0.015 0.000 1.022 13 T CA 0.243 62.353 62.100 0.017 0.000 0.980 13 T CB 0.411 69.309 68.868 0.050 0.000 1.044 13 T HN 0.281 nan 8.240 nan 0.000 0.501 17 L N 1.886 123.071 121.223 -0.063 0.000 2.289 17 L HA 0.387 4.728 4.340 0.001 0.000 0.285 17 L C 1.207 178.072 176.870 -0.009 0.000 1.049 17 L CA 0.234 55.060 54.840 -0.024 0.000 0.804 17 L CB 1.543 43.591 42.059 -0.018 0.000 1.195 17 L HN 0.952 nan 8.230 nan 0.000 0.428 18 A N 4.946 127.770 122.820 0.007 0.000 1.927 18 A HA -0.098 4.223 4.320 0.001 0.000 0.220 18 A C 0.976 178.585 177.584 0.041 0.000 1.185 18 A CA 1.412 53.455 52.037 0.011 0.000 0.639 18 A CB -0.580 18.370 19.000 -0.084 0.000 0.820 18 A HN 0.559 nan 8.150 nan 0.000 0.451 19 I N 0.205 120.807 120.570 0.053 0.000 2.330 19 I HA 0.243 4.414 4.170 0.001 0.000 0.289 19 I C -1.935 174.206 176.117 0.040 0.000 1.001 19 I CA -1.612 59.737 61.300 0.083 0.000 1.193 19 I CB 2.000 40.079 38.000 0.131 0.000 1.345 19 I HN 0.110 nan 8.210 nan 0.000 0.461 20 P HA 0.194 nan 4.420 nan 0.000 0.280 20 P C 0.895 178.184 177.300 -0.017 0.000 1.431 20 P CA 0.005 63.130 63.100 0.042 0.000 1.058 20 P CB 0.683 32.420 31.700 0.061 0.000 1.521 21 S N -0.492 115.139 115.700 -0.115 0.000 2.419 21 S HA -0.118 4.353 4.470 0.001 0.000 0.235 21 S C 0.616 174.883 174.600 -0.555 0.000 1.019 21 S CA 1.289 59.296 58.200 -0.323 0.000 0.982 21 S CB -0.576 62.299 63.200 -0.542 0.000 0.789 21 S HN 0.295 nan 8.310 nan 0.000 0.490 22 Y N -0.653 119.569 120.300 -0.130 0.000 2.610 22 Y HA 0.241 4.792 4.550 0.003 0.000 0.254 22 Y C 1.968 177.768 175.900 -0.165 0.000 1.110 22 Y CA -0.190 57.774 58.100 -0.225 0.000 1.238 22 Y CB 0.066 38.246 38.460 -0.467 0.000 1.322 22 Y HN 0.264 nan 8.280 nan 0.000 0.547 23 S N -0.778 114.922 115.700 0.001 0.000 2.503 23 S HA 0.093 4.564 4.470 0.001 0.000 0.217 23 S C 0.754 175.332 174.600 -0.037 0.000 0.999 23 S CA 0.424 58.561 58.200 -0.106 0.000 0.914 23 S CB -0.068 63.205 63.200 0.123 0.000 0.782 23 S HN 0.157 nan 8.310 nan 0.000 0.520 24 S N -0.073 115.661 115.700 0.057 0.000 2.381 24 S HA 0.583 5.054 4.470 0.001 0.000 0.193 24 S C -1.236 173.447 174.600 0.139 0.000 1.287 24 S CA -0.673 57.582 58.200 0.093 0.000 1.199 24 S CB 0.328 63.593 63.200 0.107 0.000 1.214 24 S HN 0.460 nan 8.310 nan 0.000 0.444 25 Y N 2.273 122.558 120.300 -0.026 0.000 2.348 25 Y HA 0.543 5.093 4.550 0.001 0.000 0.321 25 Y C 0.398 176.255 175.900 -0.071 0.000 1.163 25 Y CA 0.684 58.751 58.100 -0.054 0.000 1.070 25 Y CB 1.056 39.451 38.460 -0.108 0.000 1.250 25 Y HN 1.395 nan 8.280 nan 0.000 0.425 26 G N 2.633 111.171 108.800 -0.436 0.000 2.575 26 G HA2 -0.321 3.640 3.960 0.001 0.000 0.267 26 G HA3 -0.321 3.640 3.960 0.001 0.000 0.267 26 G C 0.780 175.569 174.900 -0.185 0.000 1.264 26 G CA 0.012 44.826 45.100 -0.477 0.000 0.935 26 G HN 1.022 nan 8.290 nan 0.000 0.568 27 c N -1.524 116.967 118.600 -0.183 0.000 2.533 27 c HA 0.358 4.929 4.570 0.001 0.000 0.272 27 c C 2.033 175.962 174.090 -0.267 0.000 1.371 27 c CA 1.498 57.717 56.329 -0.183 0.000 1.758 27 c CB -1.040 41.328 42.510 -0.236 0.000 1.972 27 c HN 0.499 nan 8.230 nan 0.000 0.522 28 Y N -1.733 118.586 120.300 0.032 0.000 2.423 28 Y HA 0.243 4.794 4.550 0.002 0.000 0.257 28 Y C 1.442 177.370 175.900 0.047 0.000 1.087 28 Y CA -0.308 57.836 58.100 0.073 0.000 1.258 28 Y CB -0.147 38.399 38.460 0.144 0.000 1.237 28 Y HN 0.056 nan 8.280 nan 0.000 0.517 29 c N 2.560 121.280 118.600 0.200 0.000 2.551 29 c HA 0.584 5.155 4.570 0.001 0.000 0.369 29 c C 1.220 175.272 174.090 -0.064 0.000 1.154 29 c CA 0.734 57.133 56.329 0.116 0.000 1.456 29 c CB -1.824 40.810 42.510 0.207 0.000 2.037 29 c HN 0.801 nan 8.230 nan 0.000 0.547 30 G N 2.464 111.085 108.800 -0.298 0.000 2.292 30 G HA2 0.088 4.048 3.960 0.001 0.000 0.194 30 G HA3 0.088 4.048 3.960 0.001 0.000 0.194 30 G C -1.489 172.924 174.900 -0.812 0.000 1.329 30 G CA -0.609 44.044 45.100 -0.746 0.000 1.100 30 G HN 0.457 nan 8.290 nan 0.000 0.470 31 W N 0.322 121.711 121.300 0.147 0.000 2.799 31 W HA 0.530 5.190 4.660 0.000 0.000 0.349 31 W C 0.900 177.476 176.519 0.094 0.000 1.100 31 W CA 0.244 57.670 57.345 0.135 0.000 1.174 31 W CB 1.475 31.009 29.460 0.124 0.000 1.427 31 W HN 2.091 nan 8.180 nan 0.000 0.547 32 G N 1.088 110.066 108.800 0.296 0.000 2.314 32 G HA2 -0.141 3.820 3.960 0.001 0.000 0.292 32 G HA3 -0.141 3.820 3.960 0.001 0.000 0.292 32 G C 0.252 175.189 174.900 0.063 0.000 1.059 32 G CA 0.027 45.230 45.100 0.171 0.000 0.982 32 G HN 0.842 nan 8.290 nan 0.000 0.505 33 G N -0.193 108.631 108.800 0.041 0.000 2.378 33 G HA2 0.606 4.567 3.960 0.001 0.000 0.255 33 G HA3 0.606 4.567 3.960 0.001 0.000 0.255 33 G C 0.201 174.886 174.900 -0.358 0.000 1.270 33 G CA 0.284 45.230 45.100 -0.257 0.000 0.876 33 G HN 0.943 nan 8.290 nan 0.000 0.521 34 K N 1.446 121.499 120.400 -0.579 0.000 2.509 34 K HA 0.868 5.189 4.320 0.001 0.000 0.266 34 K C 0.231 176.630 176.600 -0.336 0.000 0.987 34 K CA -0.498 55.622 56.287 -0.278 0.000 0.868 34 K CB 1.961 34.407 32.500 -0.091 0.000 1.421 34 K HN 1.468 nan 8.250 nan 0.000 0.444 35 G N 0.461 109.230 108.800 -0.052 0.000 2.545 35 G HA2 -0.144 3.816 3.960 0.001 0.000 0.216 35 G HA3 -0.144 3.816 3.960 0.001 0.000 0.216 35 G C -0.765 174.200 174.900 0.108 0.000 1.314 35 G CA -0.319 44.781 45.100 -0.001 0.000 0.906 35 G HN 1.192 nan 8.290 nan 0.000 0.563 36 T N -0.418 114.160 114.554 0.041 0.000 2.797 36 T HA 0.688 5.039 4.350 0.001 0.000 0.279 36 T C -2.601 172.086 174.700 -0.022 0.000 0.991 36 T CA -1.208 60.877 62.100 -0.025 0.000 0.979 36 T CB 1.996 70.823 68.868 -0.068 0.000 0.943 36 T HN 0.515 nan 8.240 nan 0.000 0.444 37 P HA 0.089 nan 4.420 nan 0.000 0.258 37 P C 0.562 177.768 177.300 -0.158 0.000 1.172 37 P CA -0.216 62.840 63.100 -0.074 0.000 0.762 37 P CB 0.471 32.069 31.700 -0.171 0.000 0.764 38 K N 2.243 122.477 120.400 -0.276 0.000 2.057 38 K HA -0.048 4.273 4.320 0.001 0.000 0.206 38 K C 0.872 177.223 176.600 -0.415 0.000 1.050 38 K CA 1.615 57.621 56.287 -0.467 0.000 0.935 38 K CB -0.362 31.533 32.500 -1.009 0.000 0.715 38 K HN 0.672 nan 8.250 nan 0.000 0.439 39 D N -3.292 116.900 120.400 -0.347 0.000 2.812 39 D HA 0.308 4.949 4.640 0.001 0.000 0.318 39 D C 0.803 177.069 176.300 -0.058 0.000 1.234 39 D CA -0.003 53.890 54.000 -0.178 0.000 0.989 39 D CB 0.186 40.878 40.800 -0.179 0.000 1.442 39 D HN -0.122 nan 8.370 nan 0.000 0.537 40 A N -0.014 122.806 122.820 0.002 0.000 1.859 40 A HA -0.161 4.160 4.320 0.001 0.000 0.217 40 A C 2.035 179.664 177.584 0.075 0.000 1.198 40 A CA 3.116 55.175 52.037 0.038 0.000 0.629 40 A CB -1.633 17.399 19.000 0.055 0.000 0.830 40 A HN 0.651 nan 8.150 nan 0.000 0.446 41 T N -0.329 114.285 114.554 0.099 0.000 2.759 41 T HA -0.165 4.186 4.350 0.001 0.000 0.269 41 T C 1.671 176.468 174.700 0.162 0.000 1.042 41 T CA 1.727 63.906 62.100 0.131 0.000 1.140 41 T CB -0.413 68.436 68.868 -0.032 0.000 0.864 41 T HN 0.544 nan 8.240 nan 0.000 0.455 42 D N 0.446 120.932 120.400 0.144 0.000 2.224 42 D HA 0.007 4.648 4.640 0.001 0.000 0.205 42 D C 2.325 178.708 176.300 0.139 0.000 0.965 42 D CA 0.671 54.769 54.000 0.163 0.000 0.852 42 D CB -0.057 40.769 40.800 0.043 0.000 0.947 42 D HN 0.240 nan 8.370 nan 0.000 0.494 43 R N -0.715 119.834 120.500 0.082 0.000 2.092 43 R HA -0.058 4.283 4.340 0.001 0.000 0.231 43 R C 2.512 178.880 176.300 0.113 0.000 1.119 43 R CA 1.231 57.380 56.100 0.082 0.000 0.970 43 R CB -0.323 30.001 30.300 0.039 0.000 0.864 43 R HN 0.261 nan 8.270 nan 0.000 0.440 44 c N -0.584 118.077 118.600 0.102 0.000 2.429 44 c HA -0.152 4.418 4.570 0.001 0.000 0.277 44 c C 2.807 176.923 174.090 0.043 0.000 1.262 44 c CA 0.265 56.614 56.329 0.033 0.000 1.733 44 c CB -0.854 41.679 42.510 0.039 0.000 2.010 44 c HN 0.636 nan 8.230 nan 0.000 0.483 45 c N 0.134 118.846 118.600 0.186 0.000 2.429 45 c HA -0.112 4.459 4.570 0.001 0.000 0.277 45 c C 2.442 176.600 174.090 0.113 0.000 1.262 45 c CA 0.956 57.405 56.329 0.199 0.000 1.733 45 c CB -1.653 41.023 42.510 0.277 0.000 2.010 45 c HN 0.678 nan 8.230 nan 0.000 0.483 46 F N 2.796 122.667 119.950 -0.132 0.000 2.069 46 F HA -0.179 4.349 4.527 0.001 0.000 0.298 46 F C 2.363 178.002 175.800 -0.268 0.000 1.113 46 F CA 2.316 60.058 58.000 -0.430 0.000 1.214 46 F CB -0.817 37.816 39.000 -0.611 0.000 0.978 46 F HN 0.174 nan 8.300 nan 0.000 0.474 47 V N -1.115 118.563 119.914 -0.393 0.000 2.490 47 V HA -0.270 3.851 4.120 0.001 0.000 0.250 47 V C 2.596 178.468 176.094 -0.369 0.000 1.061 47 V CA 2.387 64.407 62.300 -0.467 0.000 1.064 47 V CB -1.438 30.244 31.823 -0.236 0.000 0.670 47 V HN 0.623 nan 8.190 nan 0.000 0.461 48 H N 0.881 119.728 119.070 -0.371 0.000 2.319 48 H HA -0.183 4.373 4.556 0.002 0.000 0.299 48 H C 2.101 177.130 175.328 -0.497 0.000 1.092 48 H CA 2.328 58.106 56.048 -0.450 0.000 1.302 48 H CB -0.035 29.487 29.762 -0.400 0.000 1.373 48 H HN 0.457 nan 8.280 nan 0.000 0.497 49 D N -0.161 120.025 120.400 -0.357 0.000 2.178 49 D HA -0.115 4.526 4.640 0.001 0.000 0.201 49 D C 2.402 178.538 176.300 -0.274 0.000 0.980 49 D CA 0.791 54.630 54.000 -0.269 0.000 0.842 49 D CB -0.585 40.187 40.800 -0.047 0.000 0.948 49 D HN 0.366 nan 8.370 nan 0.000 0.472 50 c N -0.088 118.261 118.600 -0.419 0.000 2.450 50 c HA -0.037 4.534 4.570 0.001 0.000 0.279 50 c C 2.946 176.879 174.090 -0.260 0.000 1.335 50 c CA -0.339 55.762 56.329 -0.381 0.000 1.749 50 c CB -0.867 41.290 42.510 -0.588 0.000 1.963 50 c HN 0.462 nan 8.230 nan 0.000 0.501 51 c N -0.116 118.305 118.600 -0.299 0.000 2.473 51 c HA -0.100 4.471 4.570 0.001 0.000 0.279 51 c C 2.640 176.677 174.090 -0.088 0.000 1.250 51 c CA 1.008 57.204 56.329 -0.221 0.000 1.713 51 c CB -1.380 40.952 42.510 -0.298 0.000 2.066 51 c HN 0.632 nan 8.230 nan 0.000 0.474 52 Y N 1.234 121.353 120.300 -0.302 0.000 2.114 52 Y HA -0.057 4.494 4.550 0.001 0.000 0.282 52 Y C 2.732 178.548 175.900 -0.140 0.000 1.165 52 Y CA 1.537 59.500 58.100 -0.228 0.000 1.148 52 Y CB -1.608 36.713 38.460 -0.230 0.000 0.972 52 Y HN 0.439 nan 8.280 nan 0.000 0.504 53 G N -0.670 108.157 108.800 0.044 0.000 2.535 53 G HA2 -0.245 3.716 3.960 0.001 0.000 0.218 53 G HA3 -0.245 3.716 3.960 0.001 0.000 0.218 53 G C 1.379 176.267 174.900 -0.020 0.000 1.122 53 G CA 0.756 45.861 45.100 0.008 0.000 0.769 53 G HN 0.275 nan 8.290 nan 0.000 0.549 54 N N -0.087 118.591 118.700 -0.038 0.000 2.270 54 N HA 0.181 4.922 4.740 0.001 0.000 0.198 54 N C 0.212 175.697 175.510 -0.042 0.000 1.117 54 N CA 0.074 53.096 53.050 -0.047 0.000 0.845 54 N CB 0.256 38.702 38.487 -0.067 0.000 0.980 54 N HN 0.214 nan 8.380 nan 0.000 0.486 55 L N 1.631 122.831 121.223 -0.038 0.000 2.637 55 L HA 0.389 4.730 4.340 0.001 0.000 0.241 55 L C -2.222 174.620 176.870 -0.047 0.000 1.398 55 L CA -1.417 53.392 54.840 -0.051 0.000 0.895 55 L CB 1.208 43.221 42.059 -0.076 0.000 1.183 55 L HN -0.183 nan 8.230 nan 0.000 0.497 68 P HA -0.212 nan 4.420 nan 0.000 0.217 68 P C 1.189 178.391 177.300 -0.164 0.000 1.148 68 P CA 1.320 64.150 63.100 -0.450 0.000 0.834 68 P CB 0.255 31.154 31.700 -1.335 0.000 0.783 69 K N -1.170 119.195 120.400 -0.058 0.000 2.211 69 K HA -0.016 4.304 4.320 0.001 0.000 0.203 69 K C 1.658 178.285 176.600 0.045 0.000 1.050 69 K CA 1.551 57.873 56.287 0.057 0.000 0.945 69 K CB -0.121 32.418 32.500 0.064 0.000 0.732 69 K HN -0.029 nan 8.250 nan 0.000 0.451 70 S N -0.122 115.585 115.700 0.012 0.000 2.665 70 S HA 0.080 4.551 4.470 0.001 0.000 0.240 70 S C -0.668 173.943 174.600 0.018 0.000 1.081 70 S CA -0.291 57.919 58.200 0.016 0.000 0.887 70 S CB 0.243 63.446 63.200 0.005 0.000 0.805 70 S HN 0.333 nan 8.310 nan 0.000 0.486 71 D N 2.722 123.128 120.400 0.010 0.000 2.531 71 D HA 0.060 4.701 4.640 0.001 0.000 0.239 71 D C 0.224 176.568 176.300 0.073 0.000 1.144 71 D CA 0.838 54.859 54.000 0.034 0.000 0.869 71 D CB 0.408 41.219 40.800 0.019 0.000 1.160 71 D HN -0.022 nan 8.370 nan 0.000 0.484 72 R N 2.488 123.025 120.500 0.061 0.000 2.338 72 R HA 0.369 4.710 4.340 0.001 0.000 0.317 72 R C -0.636 175.712 176.300 0.081 0.000 0.968 72 R CA -0.706 55.403 56.100 0.015 0.000 0.849 72 R CB 1.055 31.349 30.300 -0.010 0.000 1.128 72 R HN 0.562 nan 8.270 nan 0.000 0.448 73 Y N -0.762 119.578 120.300 0.067 0.000 2.693 73 Y HA 0.649 5.200 4.550 0.002 0.000 0.331 73 Y C -0.681 175.281 175.900 0.104 0.000 1.092 73 Y CA -1.294 56.849 58.100 0.073 0.000 1.131 73 Y CB 1.424 39.927 38.460 0.071 0.000 1.318 73 Y HN 0.146 nan 8.280 nan 0.000 0.510 74 K N 0.882 121.489 120.400 0.346 0.000 2.378 74 K HA 0.449 4.770 4.320 0.001 0.000 0.252 74 K C -2.023 174.794 176.600 0.362 0.000 0.931 74 K CA -0.908 55.509 56.287 0.216 0.000 0.794 74 K CB 2.611 35.163 32.500 0.087 0.000 1.181 74 K HN 0.854 nan 8.250 nan 0.000 0.425 75 Y N -0.533 119.871 120.300 0.174 0.000 2.562 75 Y HA 0.543 5.093 4.550 0.001 0.000 0.345 75 Y C -1.386 174.567 175.900 0.089 0.000 1.045 75 Y CA -1.260 56.930 58.100 0.149 0.000 1.028 75 Y CB 1.366 39.953 38.460 0.211 0.000 1.297 75 Y HN 0.463 nan 8.280 nan 0.000 0.463 76 K N 1.986 122.462 120.400 0.128 0.000 2.350 76 K HA 0.704 5.025 4.320 0.001 0.000 0.241 76 K C -1.251 175.448 176.600 0.164 0.000 0.994 76 K CA -1.309 54.986 56.287 0.012 0.000 0.839 76 K CB 2.287 34.796 32.500 0.014 0.000 1.244 76 K HN 0.712 nan 8.250 nan 0.000 0.443 77 R N 1.214 121.773 120.500 0.098 0.000 2.275 77 R HA 0.328 4.669 4.340 0.001 0.000 0.326 77 R C -1.128 175.213 176.300 0.070 0.000 0.973 77 R CA -0.786 55.389 56.100 0.126 0.000 0.854 77 R CB 1.425 31.798 30.300 0.122 0.000 1.156 77 R HN 0.285 nan 8.270 nan 0.000 0.487 78 V N 4.161 124.113 119.914 0.065 0.000 2.334 78 V HA 0.123 4.244 4.120 0.001 0.000 0.281 78 V C 0.377 176.491 176.094 0.033 0.000 1.016 78 V CA -0.593 61.731 62.300 0.041 0.000 0.832 78 V CB 1.083 32.927 31.823 0.035 0.000 0.999 78 V HN 0.857 nan 8.190 nan 0.000 0.439 79 N N 4.166 122.882 118.700 0.027 0.000 2.780 79 N HA -0.183 4.558 4.740 0.001 0.000 0.248 79 N C 1.073 176.597 175.510 0.024 0.000 1.102 79 N CA 1.761 54.824 53.050 0.021 0.000 0.697 79 N CB -1.105 37.392 38.487 0.017 0.000 1.028 79 N HN 1.443 nan 8.380 nan 0.000 0.554 80 G N -2.605 106.214 108.800 0.032 0.000 2.212 80 G HA2 -0.085 3.876 3.960 0.001 0.000 0.266 80 G HA3 -0.085 3.876 3.960 0.001 0.000 0.266 80 G C 0.255 175.179 174.900 0.039 0.000 0.978 80 G CA 0.929 46.050 45.100 0.034 0.000 0.632 80 G HN 1.376 nan 8.290 nan 0.000 0.537 81 A N -0.166 122.678 122.820 0.040 0.000 2.312 81 A HA 0.807 5.128 4.320 0.001 0.000 0.328 81 A C 0.311 177.934 177.584 0.064 0.000 1.158 81 A CA -0.632 51.427 52.037 0.036 0.000 0.821 81 A CB 0.815 19.828 19.000 0.022 0.000 1.170 81 A HN 0.655 nan 8.150 nan 0.000 0.490 82 I N 1.809 122.412 120.570 0.056 0.000 2.496 82 I HA 0.209 4.380 4.170 0.001 0.000 0.285 82 I C -0.637 175.532 176.117 0.086 0.000 1.080 82 I CA 0.062 61.418 61.300 0.094 0.000 1.404 82 I CB 1.168 39.152 38.000 -0.028 0.000 1.403 82 I HN 0.261 nan 8.210 nan 0.000 0.539 83 V N 6.446 126.456 119.914 0.160 0.000 2.407 83 V HA 0.187 4.308 4.120 0.001 0.000 0.291 83 V C -0.232 175.959 176.094 0.161 0.000 1.018 83 V CA -0.705 61.664 62.300 0.114 0.000 0.842 83 V CB 1.395 33.272 31.823 0.090 0.000 0.996 83 V HN 0.796 nan 8.190 nan 0.000 0.426 84 c N 4.793 123.448 118.600 0.091 0.000 2.555 84 c HA 0.222 4.793 4.570 0.001 0.000 0.385 84 c C 0.899 175.040 174.090 0.085 0.000 1.296 84 c CA -0.709 55.676 56.329 0.094 0.000 1.757 84 c CB -0.932 41.561 42.510 -0.029 0.000 2.445 84 c HN 0.713 nan 8.230 nan 0.000 0.571 85 E N 2.744 123.021 120.200 0.130 0.000 2.376 85 E HA 0.050 4.400 4.350 0.001 0.000 0.266 85 E C 0.316 176.952 176.600 0.060 0.000 1.009 85 E CA 0.170 56.623 56.400 0.087 0.000 0.902 85 E CB 0.738 30.494 29.700 0.093 0.000 0.972 85 E HN 0.678 nan 8.360 nan 0.000 0.439 89 T N -0.777 113.786 114.554 0.015 0.000 2.889 89 T HA 0.464 4.814 4.350 0.001 0.000 0.291 89 T C 1.694 176.388 174.700 -0.011 0.000 0.995 89 T CA 1.058 63.160 62.100 0.002 0.000 1.092 89 T CB 1.592 70.463 68.868 0.005 0.000 0.954 89 T HN 1.517 nan 8.240 nan 0.000 0.506 90 S N 1.427 117.116 115.700 -0.018 0.000 2.409 90 S HA -0.238 4.232 4.470 0.001 0.000 0.237 90 S C 1.997 176.571 174.600 -0.044 0.000 1.060 90 S CA 1.844 60.026 58.200 -0.031 0.000 1.052 90 S CB -1.139 62.043 63.200 -0.029 0.000 0.871 90 S HN 0.847 nan 8.310 nan 0.000 0.465 91 c N 1.145 119.722 118.600 -0.038 0.000 2.453 91 c HA 0.042 4.613 4.570 0.001 0.000 0.277 91 c C 2.691 176.744 174.090 -0.061 0.000 1.262 91 c CA 1.015 57.313 56.329 -0.052 0.000 1.718 91 c CB -1.501 40.986 42.510 -0.039 0.000 2.031 91 c HN 0.728 nan 8.230 nan 0.000 0.480 92 E N 0.937 121.123 120.200 -0.024 0.000 2.085 92 E HA -0.191 4.160 4.350 0.001 0.000 0.194 92 E C 1.797 178.319 176.600 -0.130 0.000 0.994 92 E CA 1.245 57.644 56.400 -0.002 0.000 0.801 92 E CB -0.201 29.551 29.700 0.087 0.000 0.743 92 E HN 0.597 nan 8.360 nan 0.000 0.453 93 N N 0.722 119.364 118.700 -0.095 0.000 2.084 93 N HA -0.119 4.621 4.740 0.001 0.000 0.190 93 N C 1.758 177.169 175.510 -0.165 0.000 1.030 93 N CA 1.054 54.031 53.050 -0.120 0.000 0.849 93 N CB -0.239 38.207 38.487 -0.069 0.000 1.012 93 N HN 0.060 nan 8.380 nan 0.000 0.423 94 R N 0.556 120.975 120.500 -0.135 0.000 2.066 94 R HA 0.121 4.462 4.340 0.001 0.000 0.232 94 R C 2.331 178.529 176.300 -0.169 0.000 1.131 94 R CA 0.776 56.797 56.100 -0.132 0.000 0.955 94 R CB -0.346 29.895 30.300 -0.099 0.000 0.851 94 R HN 0.210 nan 8.270 nan 0.000 0.432 95 I N -0.179 120.272 120.570 -0.198 0.000 2.208 95 I HA -0.402 3.768 4.170 0.001 0.000 0.245 95 I C 2.632 178.529 176.117 -0.367 0.000 1.097 95 I CA 1.098 62.271 61.300 -0.212 0.000 1.363 95 I CB -0.351 37.537 38.000 -0.187 0.000 1.051 95 I HN 0.385 nan 8.210 nan 0.000 0.413 96 c N 1.254 119.436 118.600 -0.696 0.000 2.432 96 c HA -0.149 4.422 4.570 0.001 0.000 0.277 96 c C 2.789 176.624 174.090 -0.425 0.000 1.249 96 c CA 1.087 56.840 56.329 -0.959 0.000 1.725 96 c CB -0.962 40.984 42.510 -0.941 0.000 2.028 96 c HN 0.446 nan 8.230 nan 0.000 0.477 97 E N -0.280 119.748 120.200 -0.287 0.000 2.153 97 E HA -0.172 4.179 4.350 0.001 0.000 0.194 97 E C 2.251 178.741 176.600 -0.183 0.000 0.988 97 E CA 1.491 57.774 56.400 -0.194 0.000 0.811 97 E CB -0.543 29.068 29.700 -0.149 0.000 0.746 97 E HN 0.761 nan 8.360 nan 0.000 0.466 98 c N 1.311 119.804 118.600 -0.179 0.000 2.446 98 c HA -0.099 4.472 4.570 0.001 0.000 0.277 98 c C 2.240 176.224 174.090 -0.176 0.000 1.275 98 c CA 0.533 56.760 56.329 -0.170 0.000 1.727 98 c CB -0.694 41.727 42.510 -0.149 0.000 2.010 98 c HN 0.381 nan 8.230 nan 0.000 0.486 99 D N 0.532 120.801 120.400 -0.219 0.000 2.178 99 D HA -0.110 4.531 4.640 0.001 0.000 0.202 99 D C 2.168 178.323 176.300 -0.242 0.000 0.974 99 D CA 0.922 54.681 54.000 -0.401 0.000 0.841 99 D CB -0.422 40.217 40.800 -0.268 0.000 0.953 99 D HN 0.521 nan 8.370 nan 0.000 0.478 100 K N 0.683 120.962 120.400 -0.202 0.000 2.002 100 K HA -0.093 4.227 4.320 0.001 0.000 0.209 100 K C 2.017 178.506 176.600 -0.184 0.000 1.048 100 K CA 1.262 57.442 56.287 -0.177 0.000 0.930 100 K CB -0.046 32.354 32.500 -0.166 0.000 0.714 100 K HN 0.017 nan 8.250 nan 0.000 0.438 101 A N 0.999 123.704 122.820 -0.191 0.000 1.902 101 A HA -0.122 4.199 4.320 0.001 0.000 0.217 101 A C 2.290 179.704 177.584 -0.283 0.000 1.181 101 A CA 1.997 53.916 52.037 -0.195 0.000 0.623 101 A CB -0.723 18.175 19.000 -0.169 0.000 0.818 101 A HN 0.504 nan 8.150 nan 0.000 0.443 102 A N -0.323 122.270 122.820 -0.378 0.000 1.897 102 A HA 0.257 4.578 4.320 0.001 0.000 0.215 102 A C 2.495 179.472 177.584 -1.012 0.000 1.181 102 A CA 1.804 53.422 52.037 -0.698 0.000 0.620 102 A CB -0.971 17.567 19.000 -0.770 0.000 0.821 102 A HN 1.027 nan 8.150 nan 0.000 0.443 103 A N -0.098 122.403 122.820 -0.531 0.000 1.902 103 A HA -0.091 4.230 4.320 0.001 0.000 0.217 103 A C 2.084 179.525 177.584 -0.239 0.000 1.181 103 A CA 1.622 53.465 52.037 -0.322 0.000 0.623 103 A CB -0.559 18.403 19.000 -0.064 0.000 0.818 103 A HN 0.488 nan 8.150 nan 0.000 0.443 104 I N -1.385 119.056 120.570 -0.215 0.000 2.500 104 I HA -0.203 3.968 4.170 0.001 0.000 0.252 104 I C 2.557 178.598 176.117 -0.127 0.000 1.142 104 I CA 0.670 61.894 61.300 -0.127 0.000 1.451 104 I CB -0.243 37.693 38.000 -0.106 0.000 1.093 104 I HN 0.523 nan 8.210 nan 0.000 0.430 105 c N 0.751 119.213 118.600 -0.229 0.000 2.429 105 c HA -0.203 4.368 4.570 0.001 0.000 0.277 105 c C 2.789 176.856 174.090 -0.039 0.000 1.262 105 c CA 0.722 56.947 56.329 -0.173 0.000 1.733 105 c CB -0.966 41.380 42.510 -0.274 0.000 2.010 105 c HN 0.405 nan 8.230 nan 0.000 0.483 106 F N 1.066 120.933 119.950 -0.137 0.000 2.051 106 F HA -0.039 4.489 4.527 0.003 0.000 0.296 106 F C 2.648 178.409 175.800 -0.065 0.000 1.122 106 F CA 1.595 59.502 58.000 -0.154 0.000 1.201 106 F CB -1.458 37.321 39.000 -0.368 0.000 0.978 106 F HN 0.220 nan 8.300 nan 0.000 0.472 107 R N 0.370 120.950 120.500 0.132 0.000 2.115 107 R HA -0.254 4.086 4.340 0.001 0.000 0.239 107 R C 2.189 178.523 176.300 0.057 0.000 1.133 107 R CA 2.133 58.275 56.100 0.070 0.000 0.935 107 R CB -0.739 29.579 30.300 0.031 0.000 0.853 107 R HN 0.342 nan 8.270 nan 0.000 0.433 108 Q N -0.432 119.391 119.800 0.038 0.000 2.308 108 Q HA -0.121 4.220 4.340 0.001 0.000 0.209 108 Q C 0.702 176.733 176.000 0.051 0.000 0.985 108 Q CA 1.237 57.058 55.803 0.031 0.000 0.881 108 Q CB 0.078 28.822 28.738 0.010 0.000 0.917 108 Q HN 0.290 nan 8.270 nan 0.000 0.443 109 N N -0.731 118.018 118.700 0.083 0.000 2.234 109 N HA 0.114 4.855 4.740 0.001 0.000 0.227 109 N C 0.582 176.167 175.510 0.125 0.000 1.151 109 N CA 0.024 53.135 53.050 0.103 0.000 0.865 109 N CB 0.538 39.099 38.487 0.124 0.000 1.066 109 N HN 0.250 nan 8.380 nan 0.000 0.515 110 L N 0.621 121.904 121.223 0.100 0.000 2.349 110 L HA -0.185 4.156 4.340 0.001 0.000 0.220 110 L C 1.377 178.306 176.870 0.098 0.000 1.130 110 L CA 1.080 55.970 54.840 0.084 0.000 0.791 110 L CB -0.318 41.760 42.059 0.032 0.000 0.918 110 L HN 0.261 nan 8.230 nan 0.000 0.444 111 N N -0.854 117.898 118.700 0.088 0.000 2.223 111 N HA -0.162 4.579 4.740 0.001 0.000 0.185 111 N C 1.321 176.893 175.510 0.104 0.000 1.016 111 N CA 1.592 54.690 53.050 0.080 0.000 0.863 111 N CB -0.382 38.141 38.487 0.060 0.000 0.983 111 N HN 0.290 nan 8.380 nan 0.000 0.429 112 T N -4.350 110.281 114.554 0.128 0.000 3.174 112 T HA 0.096 4.446 4.350 0.001 0.000 0.269 112 T C -0.168 174.648 174.700 0.195 0.000 1.017 112 T CA -0.747 61.436 62.100 0.139 0.000 0.899 112 T CB -0.796 68.137 68.868 0.109 0.000 1.077 112 T HN 0.234 nan 8.240 nan 0.000 0.552 113 Y N 2.422 122.775 120.300 0.087 0.000 2.605 113 Y HA 0.452 5.002 4.550 0.000 0.000 0.336 113 Y C 0.012 176.013 175.900 0.168 0.000 1.111 113 Y CA -0.132 58.028 58.100 0.099 0.000 1.422 113 Y CB 0.303 38.744 38.460 -0.031 0.000 1.193 113 Y HN 0.165 nan 8.280 nan 0.000 0.526 114 S N 5.623 121.344 115.700 0.035 0.000 2.478 114 S HA 0.199 4.670 4.470 0.001 0.000 0.312 114 S C 0.774 175.330 174.600 -0.072 0.000 1.094 114 S CA -0.981 57.243 58.200 0.040 0.000 1.081 114 S CB 1.253 64.483 63.200 0.049 0.000 1.007 114 S HN 0.812 nan 8.310 nan 0.000 0.475 115 K N 3.583 123.978 120.400 -0.009 0.000 2.442 115 K HA 0.015 4.336 4.320 0.001 0.000 0.198 115 K C 1.829 178.359 176.600 -0.117 0.000 1.044 115 K CA 1.261 57.542 56.287 -0.010 0.000 0.948 115 K CB 0.031 32.556 32.500 0.042 0.000 0.762 115 K HN 0.537 nan 8.250 nan 0.000 0.472 116 K N -0.419 119.851 120.400 -0.218 0.000 2.439 116 K HA -0.150 4.171 4.320 0.001 0.000 0.197 116 K C 0.369 176.697 176.600 -0.454 0.000 1.041 116 K CA 1.034 57.122 56.287 -0.332 0.000 0.970 116 K CB 0.026 32.272 32.500 -0.423 0.000 0.773 116 K HN 0.225 nan 8.250 nan 0.000 0.479 117 Y N 0.697 120.780 120.300 -0.361 0.000 2.458 117 Y HA 0.267 4.818 4.550 0.002 0.000 0.256 117 Y C 0.696 176.260 175.900 -0.561 0.000 1.159 117 Y CA -0.265 57.465 58.100 -0.617 0.000 1.261 117 Y CB 0.242 37.943 38.460 -1.265 0.000 1.119 117 Y HN -0.072 nan 8.280 nan 0.000 0.524 118 M N 0.501 119.984 119.600 -0.196 0.000 2.238 118 M HA 0.054 4.535 4.480 0.001 0.000 0.347 118 M C 0.779 177.077 176.300 -0.003 0.000 1.173 118 M CA 0.105 55.374 55.300 -0.051 0.000 1.147 118 M CB 0.554 33.162 32.600 0.014 0.000 1.547 118 M HN 0.230 nan 8.290 nan 0.000 0.455 119 L N 2.081 123.322 121.223 0.030 0.000 3.742 119 L HA -0.274 4.067 4.340 0.001 0.000 0.431 119 L C -0.397 176.482 176.870 0.015 0.000 1.220 119 L CA 0.186 55.044 54.840 0.030 0.000 0.863 119 L CB -2.055 40.014 42.059 0.017 0.000 1.751 119 L HN 0.596 nan 8.230 nan 0.000 0.922 120 Y N 1.934 122.163 120.300 -0.118 0.000 2.544 120 Y HA 0.248 4.798 4.550 0.001 0.000 0.330 120 Y C -1.122 174.656 175.900 -0.202 0.000 1.136 120 Y CA -1.791 56.216 58.100 -0.155 0.000 1.417 120 Y CB 0.519 38.894 38.460 -0.142 0.000 1.229 120 Y HN 0.022 nan 8.280 nan 0.000 0.532 121 P HA -0.125 nan 4.420 nan 0.000 0.266 121 P C -0.349 176.552 177.300 -0.665 0.000 1.180 121 P CA 0.276 62.889 63.100 -0.813 0.000 0.765 121 P CB 0.500 31.295 31.700 -1.508 0.000 0.806 125 L N 1.324 122.265 121.223 -0.470 0.000 2.612 125 L HA 0.282 4.623 4.340 0.001 0.000 0.230 125 L C -0.373 176.516 176.870 0.031 0.000 1.140 125 L CA 0.279 54.977 54.840 -0.237 0.000 0.896 125 L CB 0.211 41.906 42.059 -0.608 0.000 1.065 125 L HN 0.352 nan 8.230 nan 0.000 0.447 126 c N 0.629 119.229 118.600 0.001 0.000 2.356 126 c HA 0.558 5.128 4.570 0.001 0.000 0.324 126 c C 0.157 174.248 174.090 0.001 0.000 1.167 126 c CA -0.984 55.353 56.329 0.013 0.000 1.420 126 c CB 0.353 42.838 42.510 -0.042 0.000 2.036 126 c HN 0.272 nan 8.230 nan 0.000 0.435 127 K N 0.598 121.007 120.400 0.015 0.000 2.575 127 K HA 0.646 4.967 4.320 0.001 0.000 0.279 127 K C 0.329 176.942 176.600 0.021 0.000 0.969 127 K CA -0.079 56.221 56.287 0.021 0.000 0.868 127 K CB 2.023 34.545 32.500 0.036 0.000 1.457 127 K HN 0.809 nan 8.250 nan 0.000 0.426 128 G N 0.637 109.452 108.800 0.025 0.000 2.227 128 G HA2 -0.191 3.769 3.960 0.001 0.000 0.168 128 G HA3 -0.191 3.769 3.960 0.001 0.000 0.168 128 G C -0.193 174.724 174.900 0.027 0.000 1.006 128 G CA -0.044 45.068 45.100 0.021 0.000 0.684 128 G HN 0.569 nan 8.290 nan 0.000 0.489 129 E N -0.137 120.090 120.200 0.046 0.000 2.608 129 E HA -0.162 4.189 4.350 0.001 0.000 0.357 129 E C -0.434 176.212 176.600 0.076 0.000 0.695 129 E CA 1.112 57.560 56.400 0.080 0.000 1.277 129 E CB -0.112 29.635 29.700 0.079 0.000 0.662 129 E HN 0.581 nan 8.360 nan 0.000 0.433 130 L N 5.330 126.622 121.223 0.116 0.000 2.372 130 L HA 0.364 4.705 4.340 0.001 0.000 0.274 130 L C 0.527 177.519 176.870 0.204 0.000 0.988 130 L CA -0.798 54.101 54.840 0.098 0.000 0.833 130 L CB 1.538 43.569 42.059 -0.046 0.000 1.236 130 L HN 0.377 nan 8.230 nan 0.000 0.410 133 c N 0.000 118.648 118.600 0.080 0.000 2.653 133 c HA 0.000 4.571 4.570 0.001 0.000 0.325 133 c CA 0.000 56.332 56.329 0.006 0.000 1.963 133 c CB 0.000 42.457 42.510 -0.089 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568