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 2hio_1_A DATA FIRST_RESID 15 DATA SEQUENCE KSRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAIRNDEELN KLLGKVTIAQ GGVLPNIQAV DATA SEQUENCE L 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 0.306 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 1.458 57.564 56.100 0.009 0.000 0.983 17 R CB -0.283 30.019 30.300 0.003 0.000 0.874 17 R HN 0.630 nan 8.270 nan 0.000 0.451 18 S N 0.066 115.782 115.700 0.028 0.000 2.387 18 S HA -0.102 4.368 4.470 0.000 0.000 0.226 18 S C 1.992 176.611 174.600 0.033 0.000 1.026 18 S CA 1.443 59.668 58.200 0.041 0.000 0.972 18 S CB 0.068 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 1.948 117.661 115.700 0.022 0.000 2.406 19 S HA 0.077 4.547 4.470 0.000 0.000 0.224 19 S C 1.757 176.365 174.600 0.012 0.000 1.030 19 S CA 0.185 58.395 58.200 0.017 0.000 0.958 19 S CB -0.308 62.900 63.200 0.012 0.000 0.811 19 S HN 0.328 nan 8.310 nan 0.000 0.489 20 R N 1.412 121.918 120.500 0.010 0.000 2.127 20 R HA 0.090 4.430 4.340 0.000 0.000 0.238 20 R C 2.211 178.515 176.300 0.007 0.000 1.134 20 R CA 1.320 57.424 56.100 0.007 0.000 0.975 20 R CB -0.501 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 0.016 122.842 122.820 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 0.476 52.517 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 0.378 nan 8.150 nan 0.000 0.492 22 G N -0.285 108.520 108.800 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 -0.235 174.674 174.900 0.016 0.000 1.037 22 G CA 0.761 45.866 45.100 0.008 0.000 1.074 22 G HN 0.521 nan 8.290 nan 0.000 0.511 23 L N -1.717 119.527 121.223 0.035 0.000 2.327 23 L HA 0.590 4.930 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 1.745 43.844 42.059 0.068 0.000 1.386 23 L HN 0.094 nan 8.230 nan 0.000 0.417 24 Q N 0.310 120.201 119.800 0.152 0.000 2.287 24 Q HA 0.294 4.634 4.340 0.000 0.000 0.201 24 Q C -0.234 175.904 176.000 0.230 0.000 0.946 24 Q CA 0.766 56.676 55.803 0.180 0.000 0.868 24 Q CB 0.157 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 3.198 123.158 119.950 0.016 0.000 2.563 25 F HA 0.079 4.607 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 -1.762 56.249 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 0.640 177.999 177.300 0.097 0.000 1.247 26 P CA 0.222 63.357 63.100 0.058 0.000 0.876 26 P CB 0.777 32.476 31.700 -0.001 0.000 0.928 27 V N 4.549 124.521 119.914 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 65.074 62.300 0.104 0.000 1.027 27 V CB -1.615 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 -0.089 4.251 4.340 0.000 0.000 0.239 29 R C 2.617 178.966 176.300 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 0.976 120.946 119.914 0.094 0.000 2.392 30 V HA -0.266 3.854 4.120 0.000 0.000 0.249 30 V C 2.509 178.644 176.094 0.069 0.000 1.059 30 V CA 2.099 64.447 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 0.513 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 2.557 177.903 175.328 0.030 0.000 1.082 31 H CA 2.115 58.180 56.048 0.028 0.000 1.342 31 H CB 0.105 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 0.491 121.090 120.500 0.165 0.000 2.070 32 R HA -0.089 4.251 4.340 0.000 0.000 0.233 32 R C 2.685 179.023 176.300 0.063 0.000 1.137 32 R CA 1.277 57.447 56.100 0.117 0.000 0.945 32 R CB -0.270 30.086 30.300 0.094 0.000 0.845 32 R HN 0.288 nan 8.270 nan 0.000 0.430 33 L N 0.865 122.120 121.223 0.053 0.000 2.079 33 L HA -0.229 4.111 4.340 0.000 0.000 0.210 33 L C 2.539 179.440 176.870 0.052 0.000 1.081 33 L CA 0.784 55.657 54.840 0.056 0.000 0.752 33 L CB -0.519 41.567 42.059 0.044 0.000 0.896 33 L HN 0.299 nan 8.230 nan 0.000 0.433 34 L N 0.447 121.649 121.223 -0.035 0.000 2.046 34 L HA -0.186 4.154 4.340 0.000 0.000 0.208 34 L C 2.866 179.753 176.870 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 0.904 57.019 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 1.993 58.317 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 0.325 109.205 108.800 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 -0.156 0.000 1.102 37 G CA 1.255 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 -2.425 116.260 118.700 -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 0.509 nan 8.380 nan 0.000 0.555 39 Y N -0.199 120.089 120.300 -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 59.563 58.100 -0.021 0.000 1.131 39 Y CB 0.115 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 -0.599 122.308 122.820 0.145 0.000 2.309 40 A HA 0.415 4.735 4.320 0.000 0.000 0.317 40 A C 0.949 178.555 177.584 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 -0.047 120.166 120.200 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 0.903 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 0.471 120.980 120.500 0.015 0.000 2.522 42 R HA 0.282 4.622 4.340 0.000 0.000 0.283 42 R C -1.408 174.895 176.300 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 0.636 120.539 119.914 -0.018 0.000 2.481 43 V HA 0.745 4.865 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 -0.230 62.039 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 2.897 111.705 108.800 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 0.976 175.946 174.900 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 -0.777 122.109 122.820 0.110 0.000 1.898 45 A HA 0.204 4.524 4.320 0.000 0.000 0.214 45 A C 2.464 180.121 177.584 0.122 0.000 1.183 45 A CA 1.945 54.058 52.037 0.127 0.000 0.622 45 A CB -0.666 18.378 19.000 0.072 0.000 0.824 45 A HN 1.016 nan 8.150 nan 0.000 0.444 46 G N -0.889 107.967 108.800 0.093 0.000 2.623 46 G HA2 0.222 4.182 3.960 0.000 0.000 0.214 46 G HA3 0.222 4.182 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 1.099 46.262 45.100 0.106 0.000 0.794 46 G HN 0.666 nan 8.290 nan 0.000 0.535 47 A N 2.378 125.245 122.820 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 2.045 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 1.666 179.041 177.300 0.125 0.000 1.149 48 P CA 1.579 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 -1.307 118.687 119.914 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 1.366 63.731 62.300 0.107 0.000 1.049 49 V CB -1.162 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 -0.316 119.991 120.300 0.012 0.000 2.133 50 Y HA -0.159 4.391 4.550 0.000 0.000 0.287 50 Y C 2.356 178.250 175.900 -0.010 0.000 1.134 50 Y CA 2.136 60.233 58.100 -0.005 0.000 1.133 50 Y CB 0.033 38.486 38.460 -0.011 0.000 0.987 50 Y HN 0.196 nan 8.280 nan 0.000 0.502 51 L N -0.418 120.959 121.223 0.256 0.000 2.012 51 L HA -0.259 4.081 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 1.490 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 -0.409 122.466 122.820 0.091 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 1.742 53.836 52.037 0.096 0.000 0.631 52 A CB -0.746 18.335 19.000 0.136 0.000 0.814 52 A HN 0.552 nan 8.150 nan 0.000 0.446 53 A N -0.572 122.240 122.820 -0.013 0.000 1.877 53 A HA -0.010 4.310 4.320 0.000 0.000 0.216 53 A C 2.221 179.753 177.584 -0.087 0.000 1.186 53 A CA 1.846 53.835 52.037 -0.080 0.000 0.620 53 A CB -0.927 17.984 19.000 -0.148 0.000 0.822 53 A HN 0.425 nan 8.150 nan 0.000 0.443 54 V N -0.282 119.611 119.914 -0.036 0.000 2.427 54 V HA -0.195 3.925 4.120 0.000 0.000 0.248 54 V C 2.479 178.557 176.094 -0.027 0.000 1.051 54 V CA 1.608 63.928 62.300 0.034 0.000 1.048 54 V CB -0.781 31.104 31.823 0.102 0.000 0.666 54 V HN 0.441 nan 8.190 nan 0.000 0.456 55 L N 0.114 121.260 121.223 -0.129 0.000 2.017 55 L HA -0.172 4.168 4.340 0.000 0.000 0.208 55 L C 2.501 178.971 176.870 -0.667 0.000 1.073 55 L CA 2.061 56.733 54.840 -0.280 0.000 0.745 55 L CB -1.079 40.875 42.059 -0.176 0.000 0.894 55 L HN 0.460 nan 8.230 nan 0.000 0.432 56 E N -1.573 118.096 120.200 -0.885 0.000 2.077 56 E HA -0.292 4.058 4.350 0.000 0.000 0.193 56 E C 2.294 178.673 176.600 -0.367 0.000 0.989 56 E CA 1.190 57.015 56.400 -0.958 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 1.446 121.570 120.300 -0.292 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 1.959 59.956 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 -0.501 120.429 121.223 -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 2.005 56.556 54.840 -0.482 0.000 0.754 58 L CB -1.063 40.863 42.059 -0.222 0.000 0.893 58 L HN 0.300 nan 8.230 nan 0.000 0.433 59 T N -0.228 114.172 114.554 -0.257 0.000 2.684 59 T HA -0.210 4.140 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 1.450 63.474 62.100 -0.127 0.000 1.148 59 T CB -0.282 68.547 68.868 -0.064 0.000 0.863 59 T HN 0.482 nan 8.240 nan 0.000 0.436 60 A N 1.594 124.328 122.820 -0.144 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 1.395 53.377 52.037 -0.092 0.000 0.627 60 A CB -0.469 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 0.103 120.147 120.200 -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 -0.596 28.836 29.700 -0.447 0.000 0.762 61 E HN 0.837 nan 8.360 nan 0.000 0.451 62 I N -0.903 119.586 120.570 -0.136 0.000 2.361 62 I HA -0.208 3.963 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 1.039 62.295 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 1.567 122.767 121.223 -0.038 0.000 2.141 63 L HA -0.129 4.211 4.340 0.000 0.000 0.209 63 L C 2.498 179.359 176.870 -0.014 0.000 1.094 63 L CA 1.974 56.808 54.840 -0.011 0.000 0.763 63 L CB -0.888 41.172 42.059 0.002 0.000 0.908 63 L HN 0.461 nan 8.230 nan 0.000 0.437 64 E N -0.889 119.294 120.200 -0.028 0.000 2.006 64 E HA -0.198 4.152 4.350 0.000 0.000 0.192 64 E C 2.108 178.695 176.600 -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 0.917 122.125 121.223 -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 -1.852 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 53.650 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 -0.195 108.586 108.800 -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 1.123 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 0.898 119.559 118.700 -0.065 0.000 2.058 68 N HA -0.088 4.652 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 0.899 53.912 53.050 -0.063 0.000 0.848 68 N CB -0.216 38.250 38.487 -0.036 0.000 1.021 68 N HN 0.333 nan 8.380 nan 0.000 0.422 69 A N 1.277 124.041 122.820 -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 -0.316 0.000 1.170 69 A CA 1.750 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 -0.148 122.345 122.820 -0.545 0.000 1.898 70 A HA -0.143 4.178 4.320 0.000 0.000 0.216 70 A C 2.275 179.654 177.584 -0.340 0.000 1.181 70 A CA 1.402 52.936 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 -0.258 120.123 120.500 -0.197 0.000 2.062 71 R HA -0.089 4.251 4.340 0.000 0.000 0.231 71 R C 1.706 177.959 176.300 -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 55.460 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 0.110 118.794 118.700 -0.027 0.000 2.119 73 N HA -0.065 4.675 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 1.162 54.221 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 -1.700 118.700 120.400 0.001 0.000 2.464 74 K HA 0.131 4.451 4.320 0.000 0.000 0.181 74 K C -0.795 175.803 176.600 -0.003 0.000 1.786 74 K CA -0.039 56.248 56.287 -0.000 0.000 1.021 74 K CB 0.309 32.816 32.500 0.012 0.000 1.603 74 K HN -0.029 nan 8.250 nan 0.000 0.570 75 K N 0.247 120.645 120.400 -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 56.555 56.287 0.006 0.000 0.923 75 K CB 1.294 33.834 32.500 0.068 0.000 1.117 75 K HN 0.076 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 61.835 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 1.080 121.598 120.500 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 0.111 0.000 1.002 77 R CA -0.569 55.563 56.100 0.053 0.000 0.929 77 R CB 1.036 31.367 30.300 0.051 0.000 1.073 77 R HN 0.246 nan 8.270 nan 0.000 0.464 78 I N 5.145 125.785 120.570 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 -0.320 61.124 61.300 0.239 0.000 1.324 78 I CB 0.343 38.420 38.000 0.128 0.000 1.409 78 I HN 0.557 nan 8.210 nan 0.000 0.494 79 I N 4.371 125.065 120.570 0.206 0.000 2.822 79 I HA 0.486 4.656 4.170 0.000 0.000 0.312 79 I C -2.070 173.978 176.117 -0.116 0.000 1.011 79 I CA -2.374 58.903 61.300 -0.038 0.000 1.105 79 I CB 0.914 38.846 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 1.680 64.741 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 57.828 56.100 -0.210 0.000 0.971 81 R CB -1.359 28.752 30.300 -0.315 0.000 0.866 81 R HN 0.360 nan 8.270 nan 0.000 0.447 82 H N -0.015 119.054 119.070 -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 57.723 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 0.496 121.774 121.223 0.092 0.000 2.012 83 L HA -0.265 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 1.616 56.485 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 0.768 120.575 119.800 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 2.001 57.807 55.803 0.005 0.000 0.855 84 Q CB -0.709 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 0.083 121.321 121.223 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 0.431 nan 8.230 nan 0.000 0.433 86 A N 0.189 123.032 122.820 0.039 0.000 1.841 86 A HA -0.165 4.155 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 1.605 53.657 52.037 0.024 0.000 0.611 86 A CB -0.679 18.337 19.000 0.027 0.000 0.835 86 A HN 0.323 nan 8.150 nan 0.000 0.443 87 I N -1.081 119.493 120.570 0.007 0.000 2.163 87 I HA -0.270 3.900 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 1.530 62.829 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 0.773 121.276 120.500 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 1.232 57.334 56.100 0.005 0.000 0.980 88 R CB -0.740 29.563 30.300 0.005 0.000 0.875 88 R HN 0.446 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 0.405 53.459 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 2.968 123.170 120.200 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 0.961 57.364 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 -0.358 119.845 120.200 0.006 0.000 2.107 92 E HA -0.143 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 0.461 56.866 56.400 0.008 0.000 0.809 92 E CB 0.099 29.807 29.700 0.014 0.000 0.756 92 E HN 0.168 nan 8.360 nan 0.000 0.459 93 L N 1.457 122.678 121.223 -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 -0.790 41.257 42.059 -0.021 0.000 0.914 93 L HN 0.234 nan 8.230 nan 0.000 0.439 94 N N -0.554 118.145 118.700 -0.002 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 0.929 53.980 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 4.223 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 0.541 56.832 56.287 0.006 0.000 0.939 95 K CB -0.205 32.300 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 0.873 177.746 176.870 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 0.229 121.453 121.223 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 0.280 109.083 108.800 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 -0.913 175.690 176.600 0.006 0.000 1.115 99 K CA -0.285 56.006 56.287 0.005 0.000 1.179 99 K CB 1.243 33.746 32.500 0.006 0.000 0.994 99 K HN 0.072 nan 8.250 nan 0.000 0.464 100 V N 0.776 120.693 119.914 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 -0.663 61.640 62.300 0.005 0.000 0.887 100 V CB 2.067 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 5.924 120.480 114.554 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 0.526 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 3.431 123.999 120.570 -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 -0.925 60.373 61.300 -0.004 0.000 1.309 102 I CB -0.151 37.845 38.000 -0.006 0.000 1.415 102 I HN 0.663 nan 8.210 nan 0.000 0.492 103 A N 6.906 129.722 122.820 -0.007 0.000 2.522 103 A HA 0.098 4.418 4.320 0.000 0.000 0.256 103 A C 1.041 178.616 177.584 -0.016 0.000 1.086 103 A CA 0.160 52.192 52.037 -0.009 0.000 0.763 103 A CB -0.060 18.937 19.000 -0.006 0.000 1.024 103 A HN 0.834 nan 8.150 nan 0.000 0.502 104 Q N 0.528 120.317 119.800 -0.019 0.000 2.489 104 Q HA -0.219 4.122 4.340 0.000 0.000 0.259 104 Q C 1.142 177.120 176.000 -0.038 0.000 0.934 104 Q CA 1.101 56.888 55.803 -0.027 0.000 1.131 104 Q CB -1.960 26.760 28.738 -0.030 0.000 1.472 104 Q HN 1.209 nan 8.270 nan 0.000 0.560 105 G N -0.035 108.747 108.800 -0.030 0.000 2.494 105 G HA2 0.289 4.249 3.960 0.000 0.000 0.216 105 G HA3 0.289 4.249 3.960 0.000 0.000 0.216 105 G C 0.862 175.742 174.900 -0.033 0.000 1.140 105 G CA 1.069 46.149 45.100 -0.034 0.000 0.801 105 G HN 0.876 nan 8.290 nan 0.000 0.536 106 G N -1.493 107.292 108.800 -0.025 0.000 2.698 106 G HA2 -0.025 3.936 3.960 0.000 0.000 0.233 106 G HA3 -0.025 3.936 3.960 0.000 0.000 0.233 106 G C -0.447 174.445 174.900 -0.013 0.000 1.352 106 G CA -0.159 44.929 45.100 -0.020 0.000 0.879 106 G HN 1.020 nan 8.290 nan 0.000 0.567 107 V N 0.157 120.065 119.914 -0.010 0.000 2.919 107 V HA 0.695 4.815 4.120 0.000 0.000 0.316 107 V C 0.703 176.795 176.094 -0.003 0.000 1.077 107 V CA -0.759 61.538 62.300 -0.005 0.000 0.977 107 V CB 1.742 33.563 31.823 -0.004 0.000 1.039 107 V HN 0.927 nan 8.190 nan 0.000 0.441 108 L N 6.211 127.434 121.223 0.000 0.000 2.418 108 L HA 0.338 4.678 4.340 0.000 0.000 0.274 108 L C -1.965 174.907 176.870 0.003 0.000 1.135 108 L CA -1.324 53.519 54.840 0.003 0.000 0.870 108 L CB 1.289 43.350 42.059 0.005 0.000 1.154 108 L HN 0.570 nan 8.230 nan 0.000 0.462 109 P HA 0.031 nan 4.420 nan 0.000 0.260 109 P C -1.291 176.011 177.300 0.004 0.000 1.185 109 P CA 0.495 63.597 63.100 0.004 0.000 0.763 109 P CB 0.247 31.951 31.700 0.006 0.000 0.776 110 N N 2.772 121.473 118.700 0.003 0.000 2.864 110 N HA 0.356 5.096 4.740 0.000 0.000 0.247 110 N C -1.848 173.664 175.510 0.002 0.000 1.071 110 N CA -0.425 52.626 53.050 0.003 0.000 1.056 110 N CB 0.877 39.366 38.487 0.003 0.000 1.661 110 N HN 0.107 nan 8.380 nan 0.000 0.570 111 I N 2.187 122.758 120.570 0.002 0.000 2.447 111 I HA 0.275 4.445 4.170 0.000 0.000 0.287 111 I C -0.279 175.839 176.117 0.002 0.000 1.023 111 I CA -0.852 60.449 61.300 0.002 0.000 1.083 111 I CB 1.869 39.870 38.000 0.002 0.000 1.245 111 I HN 0.519 nan 8.210 nan 0.000 0.434 112 Q N 3.818 123.619 119.800 0.002 0.000 2.247 112 Q HA 0.094 4.434 4.340 0.000 0.000 0.288 112 Q C 1.067 177.068 176.000 0.002 0.000 1.079 112 Q CA 0.718 56.522 55.803 0.002 0.000 0.932 112 Q CB 1.264 30.003 28.738 0.001 0.000 1.133 112 Q HN 0.791 nan 8.270 nan 0.000 0.377 113 A N 3.909 126.730 122.820 0.002 0.000 1.893 113 A HA -0.279 4.041 4.320 0.000 0.000 0.222 113 A C 1.873 179.458 177.584 0.001 0.000 1.309 113 A CA 2.315 54.353 52.037 0.002 0.000 0.681 113 A CB -1.452 17.549 19.000 0.002 0.000 0.842 113 A HN 0.965 nan 8.150 nan 0.000 0.468 114 V N -0.159 119.756 119.914 0.001 0.000 3.171 114 V HA -0.114 4.006 4.120 0.000 0.000 0.273 114 V C 0.795 176.889 176.094 0.001 0.000 1.187 114 V CA 1.673 63.974 62.300 0.001 0.000 1.191 114 V CB -1.010 30.813 31.823 0.001 0.000 0.808 114 V HN 0.376 nan 8.190 nan 0.000 0.549 115 L N 0.000 121.224 121.223 0.001 0.000 2.949 115 L HA 0.000 4.340 4.340 0.000 0.000 0.249 115 L CA 0.000 54.841 54.840 0.001 0.000 0.813 115 L CB 0.000 42.060 42.059 0.001 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502