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 2xql_1_E DATA FIRST_RESID 15 DATA SEQUENCE KSRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAIRNDEELN KLLGKVTIAQ G 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.599 176.600 -0.002 0.000 0.988 15 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 15 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 16 S N 1.369 117.069 115.700 0.001 0.000 2.546 16 S HA 0.047 4.517 4.470 -0.000 0.000 0.290 16 S C 1.005 175.608 174.600 0.005 0.000 1.290 16 S CA 0.307 58.508 58.200 0.003 0.000 1.069 16 S CB 0.558 63.762 63.200 0.006 0.000 0.846 16 S HN 0.606 nan 8.310 nan 0.000 0.495 17 R N 2.732 123.235 120.500 0.005 0.000 2.148 17 R HA -0.040 4.300 4.340 -0.000 0.000 0.227 17 R C 2.253 178.567 176.300 0.022 0.000 1.103 17 R CA 1.457 57.563 56.100 0.009 0.000 0.983 17 R CB -0.283 30.020 30.300 0.003 0.000 0.874 17 R HN 0.631 nan 8.270 nan 0.000 0.451 18 S N 0.067 115.784 115.700 0.028 0.000 2.387 18 S HA -0.102 4.368 4.470 -0.000 0.000 0.226 18 S C 1.992 176.612 174.600 0.033 0.000 1.026 18 S CA 1.444 59.669 58.200 0.041 0.000 0.972 18 S CB 0.067 63.295 63.200 0.046 0.000 0.814 18 S HN 0.460 nan 8.310 nan 0.000 0.477 19 S N 1.950 117.664 115.700 0.022 0.000 2.406 19 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 19 S C 1.758 176.365 174.600 0.012 0.000 1.030 19 S CA 0.185 58.395 58.200 0.017 0.000 0.958 19 S CB -0.309 62.899 63.200 0.012 0.000 0.811 19 S HN 0.328 nan 8.310 nan 0.000 0.489 20 R N 1.415 121.921 120.500 0.010 0.000 2.127 20 R HA 0.089 4.429 4.340 -0.000 0.000 0.238 20 R C 2.210 178.514 176.300 0.007 0.000 1.134 20 R CA 1.321 57.425 56.100 0.007 0.000 0.975 20 R CB -0.502 29.802 30.300 0.006 0.000 0.865 20 R HN 0.590 nan 8.270 nan 0.000 0.447 21 A N 0.015 122.842 122.820 0.011 0.000 2.275 21 A HA 0.244 4.564 4.320 -0.000 0.000 0.212 21 A C 1.031 178.616 177.584 0.002 0.000 1.201 21 A CA 0.475 52.516 52.037 0.007 0.000 0.843 21 A CB 0.103 19.112 19.000 0.015 0.000 0.873 21 A HN 0.379 nan 8.150 nan 0.000 0.492 22 G N -0.284 108.521 108.800 0.008 0.000 2.350 22 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.298 22 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.298 22 G C -0.235 174.675 174.900 0.016 0.000 1.037 22 G CA 0.762 45.867 45.100 0.008 0.000 1.074 22 G HN 0.521 nan 8.290 nan 0.000 0.511 23 L N -1.720 119.524 121.223 0.035 0.000 2.327 23 L HA 0.591 4.931 4.340 -0.000 0.000 0.258 23 L C 0.993 177.918 176.870 0.092 0.000 1.024 23 L CA -1.180 53.696 54.840 0.060 0.000 0.825 23 L CB 1.744 43.844 42.059 0.068 0.000 1.386 23 L HN 0.093 nan 8.230 nan 0.000 0.417 24 Q N 0.308 120.199 119.800 0.152 0.000 2.287 24 Q HA 0.294 4.634 4.340 -0.000 0.000 0.201 24 Q C -0.235 175.903 176.000 0.230 0.000 0.946 24 Q CA 0.764 56.674 55.803 0.180 0.000 0.868 24 Q CB 0.158 29.031 28.738 0.226 0.000 0.967 24 Q HN 0.382 nan 8.270 nan 0.000 0.516 25 F N 3.202 123.162 119.950 0.016 0.000 2.563 25 F HA 0.079 4.606 4.527 -0.000 0.000 0.363 25 F C -1.582 174.230 175.800 0.020 0.000 1.123 25 F CA -1.761 56.250 58.000 0.018 0.000 1.307 25 F CB 0.505 39.519 39.000 0.022 0.000 1.115 25 F HN 0.069 nan 8.300 nan 0.000 0.592 26 P HA -0.017 nan 4.420 nan 0.000 0.263 26 P C 0.640 177.998 177.300 0.097 0.000 1.247 26 P CA 0.222 63.356 63.100 0.058 0.000 0.876 26 P CB 0.777 32.477 31.700 -0.001 0.000 0.928 27 V N 4.548 124.519 119.914 0.096 0.000 2.287 27 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 27 V C 2.786 178.947 176.094 0.111 0.000 1.053 27 V CA 2.711 65.073 62.300 0.104 0.000 1.027 27 V CB -1.614 30.257 31.823 0.081 0.000 0.646 27 V HN 0.591 nan 8.190 nan 0.000 0.447 28 G N -0.204 108.641 108.800 0.075 0.000 2.491 28 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 28 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 28 G C 1.696 176.657 174.900 0.102 0.000 1.180 28 G CA 1.163 46.305 45.100 0.070 0.000 0.774 28 G HN 0.448 nan 8.290 nan 0.000 0.562 29 R N -0.023 120.520 120.500 0.072 0.000 2.094 29 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 29 R C 2.617 178.967 176.300 0.082 0.000 1.137 29 R CA 1.900 58.038 56.100 0.064 0.000 0.943 29 R CB -0.616 29.704 30.300 0.034 0.000 0.850 29 R HN 0.243 nan 8.270 nan 0.000 0.433 30 V N 0.977 120.947 119.914 0.094 0.000 2.392 30 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 30 V C 2.509 178.645 176.094 0.069 0.000 1.059 30 V CA 2.100 64.449 62.300 0.080 0.000 1.051 30 V CB -0.887 30.994 31.823 0.097 0.000 0.658 30 V HN 0.514 nan 8.190 nan 0.000 0.455 31 H N 0.477 119.566 119.070 0.032 0.000 2.357 31 H HA -0.136 4.420 4.556 -0.000 0.000 0.301 31 H C 2.558 177.904 175.328 0.030 0.000 1.082 31 H CA 2.118 58.182 56.048 0.028 0.000 1.342 31 H CB 0.104 29.883 29.762 0.028 0.000 1.389 31 H HN 0.343 nan 8.280 nan 0.000 0.511 32 R N 0.492 121.091 120.500 0.165 0.000 2.070 32 R HA -0.089 4.251 4.340 -0.000 0.000 0.233 32 R C 2.686 179.024 176.300 0.063 0.000 1.137 32 R CA 1.279 57.449 56.100 0.117 0.000 0.945 32 R CB -0.271 30.085 30.300 0.094 0.000 0.845 32 R HN 0.288 nan 8.270 nan 0.000 0.430 33 L N 0.866 122.120 121.223 0.053 0.000 2.079 33 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 33 L C 2.539 179.441 176.870 0.052 0.000 1.081 33 L CA 0.784 55.658 54.840 0.056 0.000 0.752 33 L CB -0.519 41.566 42.059 0.044 0.000 0.896 33 L HN 0.299 nan 8.230 nan 0.000 0.433 34 L N 0.446 121.648 121.223 -0.035 0.000 2.046 34 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 34 L C 2.865 179.752 176.870 0.029 0.000 1.077 34 L CA 2.033 56.828 54.840 -0.076 0.000 0.747 34 L CB -0.997 40.947 42.059 -0.192 0.000 0.896 34 L HN 0.443 nan 8.230 nan 0.000 0.432 35 R N -0.351 120.139 120.500 -0.017 0.000 2.075 35 R HA -0.119 4.221 4.340 -0.000 0.000 0.226 35 R C 2.166 178.506 176.300 0.067 0.000 1.114 35 R CA 0.903 57.018 56.100 0.025 0.000 0.972 35 R CB -0.575 29.732 30.300 0.011 0.000 0.869 35 R HN 0.120 nan 8.270 nan 0.000 0.437 36 K N 1.252 121.694 120.400 0.070 0.000 2.044 36 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 36 K C 2.196 178.832 176.600 0.060 0.000 1.049 36 K CA 1.994 58.318 56.287 0.061 0.000 0.927 36 K CB -0.726 31.811 32.500 0.061 0.000 0.713 36 K HN 0.344 nan 8.250 nan 0.000 0.443 37 G N 0.324 109.204 108.800 0.133 0.000 2.532 37 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.222 37 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.222 37 G C 0.124 174.931 174.900 -0.155 0.000 1.102 37 G CA 1.254 46.426 45.100 0.120 0.000 0.742 37 G HN 0.744 nan 8.290 nan 0.000 0.577 38 N N -2.424 116.261 118.700 -0.024 0.000 2.747 38 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 38 N C 0.622 176.060 175.510 -0.120 0.000 1.107 38 N CA 0.597 53.606 53.050 -0.068 0.000 0.707 38 N CB -1.209 37.225 38.487 -0.089 0.000 1.054 38 N HN 0.508 nan 8.380 nan 0.000 0.555 39 Y N -0.200 120.089 120.300 -0.019 0.000 2.153 39 Y HA 0.159 4.709 4.550 -0.000 0.000 0.289 39 Y C 1.688 177.574 175.900 -0.023 0.000 1.127 39 Y CA 1.476 59.564 58.100 -0.021 0.000 1.131 39 Y CB 0.114 38.559 38.460 -0.026 0.000 0.995 39 Y HN 0.347 nan 8.280 nan 0.000 0.505 40 A N -0.598 122.308 122.820 0.144 0.000 2.309 40 A HA 0.415 4.735 4.320 -0.000 0.000 0.317 40 A C 0.950 178.555 177.584 0.035 0.000 1.134 40 A CA -0.158 51.917 52.037 0.064 0.000 0.866 40 A CB 1.001 20.024 19.000 0.039 0.000 1.329 40 A HN 0.262 nan 8.150 nan 0.000 0.477 41 E N -0.046 120.167 120.200 0.022 0.000 2.042 41 E HA 0.055 4.405 4.350 -0.000 0.000 0.189 41 E C 0.311 176.922 176.600 0.017 0.000 0.974 41 E CA 0.902 57.312 56.400 0.016 0.000 0.806 41 E CB 0.163 29.870 29.700 0.012 0.000 0.769 41 E HN 0.467 nan 8.360 nan 0.000 0.451 42 R N 0.472 120.982 120.500 0.015 0.000 2.522 42 R HA 0.282 4.622 4.340 -0.000 0.000 0.283 42 R C -1.407 174.895 176.300 0.004 0.000 1.074 42 R CA -0.587 55.523 56.100 0.017 0.000 0.925 42 R CB 2.189 32.504 30.300 0.025 0.000 1.205 42 R HN 0.163 nan 8.270 nan 0.000 0.436 43 V N 0.640 120.543 119.914 -0.018 0.000 2.481 43 V HA 0.745 4.864 4.120 -0.000 0.000 0.286 43 V C 0.642 176.737 176.094 0.001 0.000 1.042 43 V CA -0.229 62.040 62.300 -0.051 0.000 0.928 43 V CB 1.394 33.120 31.823 -0.162 0.000 0.986 43 V HN 0.786 nan 8.190 nan 0.000 0.462 44 G N 2.899 111.707 108.800 0.013 0.000 2.631 44 G HA2 0.436 4.396 3.960 -0.000 0.000 0.271 44 G HA3 0.436 4.396 3.960 -0.000 0.000 0.271 44 G C 0.977 175.947 174.900 0.117 0.000 1.302 44 G CA -0.151 44.982 45.100 0.055 0.000 1.002 44 G HN 1.573 nan 8.290 nan 0.000 0.519 45 A N -0.776 122.110 122.820 0.110 0.000 1.898 45 A HA 0.204 4.524 4.320 -0.000 0.000 0.214 45 A C 2.463 180.121 177.584 0.122 0.000 1.183 45 A CA 1.945 54.059 52.037 0.127 0.000 0.622 45 A CB -0.664 18.379 19.000 0.072 0.000 0.824 45 A HN 1.016 nan 8.150 nan 0.000 0.444 46 G N -0.892 107.964 108.800 0.093 0.000 2.623 46 G HA2 0.223 4.183 3.960 -0.000 0.000 0.214 46 G HA3 0.223 4.183 3.960 -0.000 0.000 0.214 46 G C 1.530 176.503 174.900 0.122 0.000 1.138 46 G CA 1.098 46.261 45.100 0.106 0.000 0.794 46 G HN 0.666 nan 8.290 nan 0.000 0.535 47 A N 2.380 125.247 122.820 0.078 0.000 1.849 47 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 47 A C 1.018 178.645 177.584 0.072 0.000 1.202 47 A CA 2.046 54.104 52.037 0.036 0.000 0.629 47 A CB -1.292 17.691 19.000 -0.029 0.000 0.834 47 A HN 0.379 nan 8.150 nan 0.000 0.447 48 P HA -0.104 nan 4.420 nan 0.000 0.218 48 P C 1.667 179.041 177.300 0.125 0.000 1.149 48 P CA 1.580 64.739 63.100 0.099 0.000 0.817 48 P CB -0.240 31.560 31.700 0.167 0.000 0.785 49 V N -1.308 118.687 119.914 0.134 0.000 2.453 49 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 49 V C 2.465 178.624 176.094 0.109 0.000 1.048 49 V CA 1.367 63.731 62.300 0.107 0.000 1.049 49 V CB -1.161 30.712 31.823 0.084 0.000 0.672 49 V HN -0.046 nan 8.190 nan 0.000 0.457 50 Y N -0.314 119.993 120.300 0.012 0.000 2.133 50 Y HA -0.159 4.391 4.550 -0.000 0.000 0.287 50 Y C 2.357 178.251 175.900 -0.010 0.000 1.134 50 Y CA 2.137 60.234 58.100 -0.005 0.000 1.133 50 Y CB 0.031 38.485 38.460 -0.011 0.000 0.987 50 Y HN 0.196 nan 8.280 nan 0.000 0.502 51 L N -0.416 120.960 121.223 0.256 0.000 2.012 51 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 51 L C 2.586 179.509 176.870 0.087 0.000 1.073 51 L CA 1.491 56.417 54.840 0.144 0.000 0.748 51 L CB -0.685 41.410 42.059 0.060 0.000 0.891 51 L HN 0.408 nan 8.230 nan 0.000 0.431 52 A N -0.411 122.464 122.820 0.092 0.000 1.940 52 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 52 A C 2.419 180.003 177.584 -0.001 0.000 1.176 52 A CA 1.741 53.835 52.037 0.096 0.000 0.631 52 A CB -0.746 18.336 19.000 0.136 0.000 0.814 52 A HN 0.552 nan 8.150 nan 0.000 0.446 53 A N -0.574 122.238 122.820 -0.013 0.000 1.877 53 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 53 A C 2.220 179.752 177.584 -0.087 0.000 1.186 53 A CA 1.845 53.834 52.037 -0.080 0.000 0.620 53 A CB -0.925 17.986 19.000 -0.148 0.000 0.822 53 A HN 0.424 nan 8.150 nan 0.000 0.443 54 V N -0.284 119.608 119.914 -0.036 0.000 2.427 54 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 54 V C 2.479 178.556 176.094 -0.027 0.000 1.051 54 V CA 1.604 63.925 62.300 0.034 0.000 1.048 54 V CB -0.778 31.106 31.823 0.103 0.000 0.666 54 V HN 0.441 nan 8.190 nan 0.000 0.456 55 L N 0.116 121.261 121.223 -0.129 0.000 2.017 55 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 55 L C 2.501 178.970 176.870 -0.667 0.000 1.073 55 L CA 2.062 56.734 54.840 -0.280 0.000 0.745 55 L CB -1.077 40.877 42.059 -0.175 0.000 0.894 55 L HN 0.460 nan 8.230 nan 0.000 0.432 56 E N -1.575 118.094 120.200 -0.885 0.000 2.077 56 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 56 E C 2.293 178.673 176.600 -0.368 0.000 0.989 56 E CA 1.188 57.013 56.400 -0.959 0.000 0.800 56 E CB -0.242 29.152 29.700 -0.510 0.000 0.746 56 E HN 0.450 nan 8.360 nan 0.000 0.452 57 Y N 1.447 121.572 120.300 -0.293 0.000 2.049 57 Y HA -0.256 4.294 4.550 -0.000 0.000 0.277 57 Y C 1.986 177.801 175.900 -0.141 0.000 1.143 57 Y CA 1.961 59.958 58.100 -0.172 0.000 1.115 57 Y CB -0.746 37.633 38.460 -0.135 0.000 0.975 57 Y HN 0.029 nan 8.280 nan 0.000 0.487 58 L N -0.502 120.428 121.223 -0.488 0.000 2.081 58 L HA -0.308 4.032 4.340 -0.000 0.000 0.212 58 L C 2.364 179.039 176.870 -0.324 0.000 1.080 58 L CA 2.007 56.558 54.840 -0.482 0.000 0.754 58 L CB -1.064 40.862 42.059 -0.222 0.000 0.893 58 L HN 0.300 nan 8.230 nan 0.000 0.433 59 T N -0.230 114.170 114.554 -0.257 0.000 2.684 59 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 59 T C 2.016 176.651 174.700 -0.109 0.000 1.036 59 T CA 1.448 63.472 62.100 -0.127 0.000 1.148 59 T CB -0.282 68.548 68.868 -0.064 0.000 0.863 59 T HN 0.482 nan 8.240 nan 0.000 0.436 60 A N 1.596 124.329 122.820 -0.145 0.000 1.908 60 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 60 A C 2.315 179.822 177.584 -0.128 0.000 1.181 60 A CA 1.396 53.378 52.037 -0.092 0.000 0.627 60 A CB -0.470 18.496 19.000 -0.058 0.000 0.818 60 A HN 0.351 nan 8.150 nan 0.000 0.445 61 E N 0.102 120.147 120.200 -0.259 0.000 2.012 61 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 61 E C 2.128 178.643 176.600 -0.142 0.000 1.007 61 E CA 1.741 57.992 56.400 -0.248 0.000 0.816 61 E CB -0.597 28.835 29.700 -0.447 0.000 0.762 61 E HN 0.837 nan 8.360 nan 0.000 0.451 62 I N -0.901 119.587 120.570 -0.136 0.000 2.361 62 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 62 I C 2.265 178.358 176.117 -0.039 0.000 1.133 62 I CA 1.041 62.298 61.300 -0.072 0.000 1.413 62 I CB -0.222 37.743 38.000 -0.058 0.000 1.073 62 I HN 0.004 nan 8.210 nan 0.000 0.424 63 L N 1.565 122.765 121.223 -0.038 0.000 2.141 63 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 63 L C 2.497 179.359 176.870 -0.014 0.000 1.094 63 L CA 1.972 56.806 54.840 -0.011 0.000 0.763 63 L CB -0.888 41.173 42.059 0.002 0.000 0.908 63 L HN 0.461 nan 8.230 nan 0.000 0.437 64 E N -0.889 119.295 120.200 -0.028 0.000 2.006 64 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 64 E C 2.108 178.694 176.600 -0.023 0.000 0.993 64 E CA 1.059 57.445 56.400 -0.024 0.000 0.808 64 E CB -0.102 29.582 29.700 -0.027 0.000 0.764 64 E HN 0.203 nan 8.360 nan 0.000 0.449 65 L N 0.918 122.126 121.223 -0.025 0.000 2.081 65 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 65 L C 2.534 179.397 176.870 -0.011 0.000 1.080 65 L CA 1.986 56.815 54.840 -0.018 0.000 0.754 65 L CB -1.853 40.196 42.059 -0.017 0.000 0.893 65 L HN 0.337 nan 8.230 nan 0.000 0.433 66 A N -0.034 122.785 122.820 -0.002 0.000 1.873 66 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 66 A C 2.489 180.060 177.584 -0.022 0.000 1.186 66 A CA 1.600 53.651 52.037 0.022 0.000 0.616 66 A CB -1.171 17.854 19.000 0.041 0.000 0.823 66 A HN 0.414 nan 8.150 nan 0.000 0.442 67 G N -0.194 108.587 108.800 -0.031 0.000 2.442 67 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 67 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 67 G C 1.415 176.261 174.900 -0.090 0.000 1.141 67 G CA 1.124 46.188 45.100 -0.059 0.000 0.763 67 G HN 0.722 nan 8.290 nan 0.000 0.554 68 N N 0.899 119.560 118.700 -0.065 0.000 2.058 68 N HA -0.089 4.651 4.740 -0.000 0.000 0.191 68 N C 2.622 178.075 175.510 -0.094 0.000 1.037 68 N CA 0.900 53.912 53.050 -0.063 0.000 0.848 68 N CB -0.216 38.249 38.487 -0.036 0.000 1.021 68 N HN 0.333 nan 8.380 nan 0.000 0.422 69 A N 1.276 124.041 122.820 -0.092 0.000 1.978 69 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 69 A C 2.313 179.708 177.584 -0.317 0.000 1.170 69 A CA 1.749 53.725 52.037 -0.102 0.000 0.636 69 A CB -0.719 18.287 19.000 0.010 0.000 0.810 69 A HN 0.394 nan 8.150 nan 0.000 0.448 70 A N -0.147 122.346 122.820 -0.545 0.000 1.898 70 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 70 A C 2.274 179.654 177.584 -0.340 0.000 1.181 70 A CA 1.401 52.935 52.037 -0.838 0.000 0.620 70 A CB -0.410 18.255 19.000 -0.558 0.000 0.819 70 A HN 0.574 nan 8.150 nan 0.000 0.442 71 R N -0.257 120.124 120.500 -0.197 0.000 2.062 71 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 71 R C 1.705 177.958 176.300 -0.078 0.000 1.136 71 R CA 1.312 57.349 56.100 -0.105 0.000 0.948 71 R CB -0.667 29.590 30.300 -0.072 0.000 0.845 71 R HN 0.518 nan 8.270 nan 0.000 0.430 72 D N 0.645 121.000 120.400 -0.075 0.000 2.172 72 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 72 D C 1.319 177.604 176.300 -0.024 0.000 0.999 72 D CA 1.485 55.461 54.000 -0.041 0.000 0.856 72 D CB -0.086 40.695 40.800 -0.031 0.000 0.934 72 D HN 0.190 nan 8.370 nan 0.000 0.453 73 N N 0.109 118.793 118.700 -0.027 0.000 2.119 73 N HA -0.064 4.676 4.740 -0.000 0.000 0.190 73 N C 1.576 177.089 175.510 0.004 0.000 1.068 73 N CA 1.161 54.220 53.050 0.015 0.000 0.872 73 N CB 0.114 38.646 38.487 0.074 0.000 1.053 73 N HN 0.072 nan 8.380 nan 0.000 0.447 74 K N -1.701 118.700 120.400 0.001 0.000 2.464 74 K HA 0.130 4.450 4.320 -0.000 0.000 0.181 74 K C -0.796 175.803 176.600 -0.003 0.000 1.786 74 K CA -0.039 56.248 56.287 -0.000 0.000 1.021 74 K CB 0.308 32.816 32.500 0.012 0.000 1.603 74 K HN -0.030 nan 8.250 nan 0.000 0.570 75 K N 0.248 120.645 120.400 -0.004 0.000 2.148 75 K HA 0.219 4.539 4.320 -0.000 0.000 0.239 75 K C 0.838 177.424 176.600 -0.025 0.000 1.018 75 K CA 0.265 56.556 56.287 0.006 0.000 0.923 75 K CB 1.293 33.834 32.500 0.068 0.000 1.117 75 K HN 0.077 nan 8.250 nan 0.000 0.477 76 T N -1.920 112.632 114.554 -0.003 0.000 3.000 76 T HA 0.103 4.453 4.350 -0.000 0.000 0.248 76 T C 0.455 175.158 174.700 0.004 0.000 1.034 76 T CA -0.260 61.834 62.100 -0.008 0.000 1.060 76 T CB 0.118 68.985 68.868 -0.001 0.000 0.983 76 T HN 0.367 nan 8.240 nan 0.000 0.482 77 R N 1.079 121.598 120.500 0.031 0.000 2.368 77 R HA 0.656 4.996 4.340 -0.000 0.000 0.302 77 R C -0.701 175.666 176.300 0.112 0.000 1.002 77 R CA -0.570 55.562 56.100 0.053 0.000 0.929 77 R CB 1.038 31.368 30.300 0.051 0.000 1.073 77 R HN 0.246 nan 8.270 nan 0.000 0.464 78 I N 5.146 125.786 120.570 0.118 0.000 2.337 78 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 78 I C 0.484 176.722 176.117 0.201 0.000 1.046 78 I CA -0.318 61.126 61.300 0.239 0.000 1.324 78 I CB 0.341 38.418 38.000 0.128 0.000 1.409 78 I HN 0.557 nan 8.210 nan 0.000 0.494 79 I N 4.370 125.064 120.570 0.206 0.000 2.822 79 I HA 0.486 4.656 4.170 -0.000 0.000 0.312 79 I C -2.070 173.977 176.117 -0.116 0.000 1.011 79 I CA -2.375 58.903 61.300 -0.038 0.000 1.105 79 I CB 0.914 38.847 38.000 -0.113 0.000 1.291 79 I HN 0.226 nan 8.210 nan 0.000 0.474 80 P HA -0.267 nan 4.420 nan 0.000 0.220 80 P C 1.487 178.726 177.300 -0.103 0.000 1.155 80 P CA 1.682 64.742 63.100 -0.066 0.000 0.880 80 P CB -0.059 31.609 31.700 -0.052 0.000 0.790 81 R N -0.935 119.444 120.500 -0.202 0.000 2.133 81 R HA -0.217 4.123 4.340 -0.000 0.000 0.247 81 R C 2.218 178.427 176.300 -0.152 0.000 1.151 81 R CA 1.855 57.829 56.100 -0.210 0.000 0.971 81 R CB -1.360 28.752 30.300 -0.314 0.000 0.866 81 R HN 0.360 nan 8.270 nan 0.000 0.447 82 H N -0.014 119.055 119.070 -0.002 0.000 2.326 82 H HA -0.038 4.518 4.556 -0.000 0.000 0.301 82 H C 2.118 177.443 175.328 -0.004 0.000 1.081 82 H CA 1.677 57.724 56.048 -0.003 0.000 1.334 82 H CB -0.503 29.258 29.762 -0.002 0.000 1.385 82 H HN 0.207 nan 8.280 nan 0.000 0.504 83 L N 0.495 121.773 121.223 0.092 0.000 2.012 83 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 83 L C 2.792 179.679 176.870 0.028 0.000 1.073 83 L CA 1.614 56.482 54.840 0.048 0.000 0.748 83 L CB -0.458 41.617 42.059 0.026 0.000 0.891 83 L HN 0.229 nan 8.230 nan 0.000 0.431 84 Q N 0.769 120.576 119.800 0.012 0.000 1.956 84 Q HA -0.231 4.109 4.340 -0.000 0.000 0.208 84 Q C 2.172 178.182 176.000 0.015 0.000 0.998 84 Q CA 2.002 57.808 55.803 0.005 0.000 0.855 84 Q CB -0.710 28.022 28.738 -0.011 0.000 0.928 84 Q HN 0.382 nan 8.270 nan 0.000 0.418 85 L N 0.082 121.321 121.223 0.026 0.000 2.089 85 L HA -0.298 4.042 4.340 -0.000 0.000 0.213 85 L C 2.403 179.292 176.870 0.033 0.000 1.079 85 L CA 1.389 56.251 54.840 0.036 0.000 0.758 85 L CB -0.768 41.331 42.059 0.066 0.000 0.891 85 L HN 0.432 nan 8.230 nan 0.000 0.433 86 A N 0.191 123.034 122.820 0.039 0.000 1.841 86 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 86 A C 2.186 179.776 177.584 0.009 0.000 1.195 86 A CA 1.608 53.659 52.037 0.024 0.000 0.611 86 A CB -0.680 18.336 19.000 0.027 0.000 0.835 86 A HN 0.323 nan 8.150 nan 0.000 0.443 87 I N -1.082 119.492 120.570 0.007 0.000 2.163 87 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 87 I C 2.717 178.835 176.117 0.001 0.000 1.085 87 I CA 1.532 62.832 61.300 -0.000 0.000 1.347 87 I CB -0.280 37.720 38.000 -0.000 0.000 1.044 87 I HN 0.163 nan 8.210 nan 0.000 0.408 88 R N 0.772 121.275 120.500 0.005 0.000 2.115 88 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 88 R C 1.842 178.145 176.300 0.005 0.000 1.100 88 R CA 1.229 57.332 56.100 0.005 0.000 0.980 88 R CB -0.740 29.564 30.300 0.005 0.000 0.875 88 R HN 0.447 nan 8.270 nan 0.000 0.445 89 N N -0.075 118.629 118.700 0.007 0.000 2.354 89 N HA -0.098 4.642 4.740 -0.000 0.000 0.179 89 N C -0.214 175.298 175.510 0.004 0.000 1.021 89 N CA 0.406 53.460 53.050 0.006 0.000 0.887 89 N CB 0.101 38.593 38.487 0.009 0.000 0.974 89 N HN 0.094 nan 8.380 nan 0.000 0.437 90 D N 0.885 121.286 120.400 0.001 0.000 2.317 90 D HA -0.031 4.609 4.640 -0.000 0.000 0.252 90 D C 0.786 177.086 176.300 0.001 0.000 1.174 90 D CA 0.127 54.127 54.000 -0.000 0.000 0.866 90 D CB 0.977 41.773 40.800 -0.006 0.000 1.127 90 D HN 0.124 nan 8.370 nan 0.000 0.467 91 E N 2.967 123.169 120.200 0.003 0.000 2.110 91 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 91 E C 1.129 177.732 176.600 0.005 0.000 0.988 91 E CA 0.963 57.365 56.400 0.004 0.000 0.804 91 E CB 0.247 29.951 29.700 0.006 0.000 0.745 91 E HN 0.684 nan 8.360 nan 0.000 0.458 92 E N -0.361 119.843 120.200 0.006 0.000 2.107 92 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 92 E C 1.973 178.575 176.600 0.004 0.000 0.982 92 E CA 0.458 56.863 56.400 0.008 0.000 0.809 92 E CB 0.099 29.808 29.700 0.014 0.000 0.756 92 E HN 0.168 nan 8.360 nan 0.000 0.459 93 L N 1.458 122.679 121.223 -0.003 0.000 2.156 93 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 93 L C 1.896 178.763 176.870 -0.005 0.000 1.095 93 L CA 1.447 56.281 54.840 -0.011 0.000 0.770 93 L CB -0.791 41.256 42.059 -0.021 0.000 0.914 93 L HN 0.235 nan 8.230 nan 0.000 0.439 94 N N -0.552 118.147 118.700 -0.001 0.000 2.289 94 N HA -0.205 4.535 4.740 -0.000 0.000 0.184 94 N C 1.685 177.196 175.510 0.002 0.000 1.016 94 N CA 0.932 53.982 53.050 0.001 0.000 0.872 94 N CB 0.218 38.706 38.487 0.002 0.000 0.973 94 N HN 0.400 nan 8.380 nan 0.000 0.433 95 K N 0.414 120.816 120.400 0.004 0.000 2.031 95 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 95 K C 2.052 178.655 176.600 0.006 0.000 1.049 95 K CA 0.542 56.833 56.287 0.006 0.000 0.939 95 K CB -0.205 32.299 32.500 0.007 0.000 0.717 95 K HN 0.049 nan 8.250 nan 0.000 0.438 96 L N 1.009 122.235 121.223 0.005 0.000 1.990 96 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 96 L C 0.874 177.746 176.870 0.004 0.000 1.072 96 L CA 1.745 56.588 54.840 0.005 0.000 0.755 96 L CB -0.164 41.896 42.059 0.002 0.000 0.889 96 L HN 0.075 nan 8.230 nan 0.000 0.432 97 L N 0.228 121.452 121.223 0.002 0.000 3.064 97 L HA 0.319 4.659 4.340 -0.000 0.000 0.233 97 L C 1.746 178.618 176.870 0.003 0.000 1.333 97 L CA 0.544 55.385 54.840 0.002 0.000 1.140 97 L CB -0.954 41.105 42.059 -0.000 0.000 1.519 97 L HN 0.201 nan 8.230 nan 0.000 0.493 98 G N 0.281 109.083 108.800 0.004 0.000 2.404 98 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 98 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 98 G C 1.158 176.060 174.900 0.004 0.000 1.174 98 G CA 0.091 45.193 45.100 0.004 0.000 0.780 98 G HN 0.379 nan 8.290 nan 0.000 0.537 99 K N 0.369 120.772 120.400 0.005 0.000 2.811 99 K HA 0.410 4.730 4.320 -0.000 0.000 0.217 99 K C -0.913 175.691 176.600 0.006 0.000 1.115 99 K CA -0.285 56.005 56.287 0.005 0.000 1.179 99 K CB 1.240 33.744 32.500 0.006 0.000 0.994 99 K HN 0.072 nan 8.250 nan 0.000 0.464 100 V N 0.774 120.691 119.914 0.005 0.000 2.555 100 V HA 0.246 4.366 4.120 -0.000 0.000 0.302 100 V C -0.050 176.046 176.094 0.003 0.000 1.038 100 V CA -0.664 61.639 62.300 0.005 0.000 0.887 100 V CB 2.068 33.894 31.823 0.006 0.000 0.991 100 V HN 0.150 nan 8.190 nan 0.000 0.434 101 T N 5.921 120.477 114.554 0.003 0.000 2.772 101 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 101 T C -0.242 174.458 174.700 -0.000 0.000 0.994 101 T CA -0.271 61.830 62.100 0.001 0.000 0.951 101 T CB 0.525 69.394 68.868 0.001 0.000 0.933 101 T HN 0.280 nan 8.240 nan 0.000 0.447 102 I N 3.430 123.998 120.570 -0.002 0.000 2.322 102 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 102 I C 1.054 177.166 176.117 -0.008 0.000 1.060 102 I CA -0.924 60.374 61.300 -0.004 0.000 1.309 102 I CB -0.154 37.842 38.000 -0.006 0.000 1.415 102 I HN 0.663 nan 8.210 nan 0.000 0.492 103 A N 6.907 129.723 122.820 -0.007 0.000 2.522 103 A HA 0.097 4.417 4.320 -0.000 0.000 0.256 103 A C 1.042 178.617 177.584 -0.016 0.000 1.086 103 A CA 0.161 52.193 52.037 -0.009 0.000 0.763 103 A CB -0.060 18.936 19.000 -0.006 0.000 1.024 103 A HN 0.835 nan 8.150 nan 0.000 0.502 104 Q N -0.172 119.617 119.800 -0.019 0.000 2.489 104 Q HA -0.184 4.156 4.340 -0.000 0.000 0.259 104 Q C 0.690 176.668 176.000 -0.038 0.000 0.934 104 Q CA 1.052 56.839 55.803 -0.027 0.000 1.131 104 Q CB -2.126 26.594 28.738 -0.030 0.000 1.472 104 Q HN 1.237 nan 8.270 nan 0.000 0.560 105 G N 0.000 108.782 108.800 -0.030 0.000 5.446 105 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 105 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 105 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925