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 3dl3_1_F DATA FIRST_RESID 2 DATA SEQUENCE SHLRIPKNWT IQRSTPFFTK DNVPEALLTH HNTAVDVFGQ ICVXEGVVTY DATA SEQUENCE YGFANSEATE PEIKVVINAG QFATSPPQYW HRIELSDDAQ FNINFWSDQD DATA SEQUENCE KSGKKXFNTK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.040 0.000 1.055 2 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 2 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 3 H N 3.841 122.797 119.070 -0.191 0.000 2.629 3 H HA 0.512 5.068 4.556 0.001 0.000 0.357 3 H C 0.108 175.337 175.328 -0.166 0.000 1.121 3 H CA -0.572 55.356 56.048 -0.200 0.000 1.406 3 H CB 0.229 29.838 29.762 -0.254 0.000 1.456 3 H HN 0.556 nan 8.280 nan 0.000 0.579 4 L N 2.219 123.318 121.223 -0.207 0.000 2.426 4 L HA 0.207 4.547 4.340 0.001 0.000 0.271 4 L C 1.343 177.957 176.870 -0.426 0.000 1.169 4 L CA -0.193 54.505 54.840 -0.237 0.000 0.836 4 L CB 0.360 42.418 42.059 -0.001 0.000 1.112 4 L HN 0.515 nan 8.230 nan 0.000 0.465 5 R N 3.334 123.556 120.500 -0.464 0.000 2.340 5 R HA 0.406 4.746 4.340 0.001 0.000 0.300 5 R C -0.623 175.233 176.300 -0.740 0.000 1.069 5 R CA -0.535 55.239 56.100 -0.543 0.000 0.984 5 R CB 0.591 30.648 30.300 -0.405 0.000 1.003 5 R HN 0.560 nan 8.270 nan 0.000 0.459 6 I N 6.993 126.987 120.570 -0.960 0.000 2.371 6 I HA 0.205 4.375 4.170 0.001 0.000 0.290 6 I C -1.818 173.783 176.117 -0.860 0.000 1.028 6 I CA -2.311 58.214 61.300 -1.292 0.000 1.345 6 I CB 1.421 38.553 38.000 -1.446 0.000 1.407 6 I HN 0.452 nan 8.210 nan 0.000 0.501 7 P HA 0.018 nan 4.420 nan 0.000 0.265 7 P C 0.049 177.237 177.300 -0.186 0.000 1.187 7 P CA -0.046 62.806 63.100 -0.414 0.000 0.766 7 P CB 0.485 32.027 31.700 -0.263 0.000 0.820 8 K N 2.247 122.602 120.400 -0.074 0.000 2.211 8 K HA -0.183 4.137 4.320 0.001 0.000 0.204 8 K C 1.473 178.153 176.600 0.133 0.000 1.047 8 K CA 1.515 57.803 56.287 0.001 0.000 0.935 8 K CB -0.450 32.052 32.500 0.003 0.000 0.728 8 K HN 0.549 nan 8.250 nan 0.000 0.452 9 N N 0.278 119.115 118.700 0.228 0.000 2.494 9 N HA -0.114 4.627 4.740 0.001 0.000 0.182 9 N C -0.038 175.675 175.510 0.339 0.000 1.076 9 N CA 0.340 53.540 53.050 0.250 0.000 0.908 9 N CB -0.096 38.515 38.487 0.206 0.000 0.967 9 N HN 0.095 nan 8.380 nan 0.000 0.449 10 W N 1.755 123.121 121.300 0.110 0.000 2.126 10 W HA 0.348 5.008 4.660 0.000 0.000 0.346 10 W C 0.508 177.255 176.519 0.380 0.000 1.279 10 W CA 0.110 57.586 57.345 0.219 0.000 1.259 10 W CB 0.328 29.913 29.460 0.208 0.000 1.133 10 W HN -0.257 nan 8.180 nan 0.000 0.592 11 T N 2.450 117.332 114.554 0.547 0.000 2.903 11 T HA 0.481 4.832 4.350 0.001 0.000 0.299 11 T C -0.516 174.195 174.700 0.018 0.000 1.093 11 T CA -0.860 61.412 62.100 0.288 0.000 1.002 11 T CB 1.233 70.162 68.868 0.101 0.000 1.127 11 T HN 0.073 nan 8.240 nan 0.000 0.488 12 I N 3.068 123.338 120.570 -0.500 0.000 2.471 12 I HA 0.112 4.282 4.170 0.001 0.000 0.286 12 I C 1.368 177.342 176.117 -0.237 0.000 1.079 12 I CA -0.286 60.630 61.300 -0.639 0.000 1.398 12 I CB 1.039 38.489 38.000 -0.916 0.000 1.403 12 I HN 0.582 nan 8.210 nan 0.000 0.530 13 Q N 5.018 124.764 119.800 -0.091 0.000 2.226 13 Q HA 0.192 4.533 4.340 0.001 0.000 0.199 13 Q C 0.727 176.722 176.000 -0.009 0.000 0.945 13 Q CA 0.844 56.635 55.803 -0.020 0.000 0.861 13 Q CB 0.460 29.222 28.738 0.040 0.000 0.953 13 Q HN 0.530 nan 8.270 nan 0.000 0.490 14 R N 0.081 120.611 120.500 0.051 0.000 2.668 14 R HA 0.478 4.819 4.340 0.001 0.000 0.272 14 R C -1.470 174.921 176.300 0.152 0.000 1.019 14 R CA -0.127 56.025 56.100 0.087 0.000 0.894 14 R CB 1.942 32.307 30.300 0.108 0.000 1.228 14 R HN -0.045 nan 8.270 nan 0.000 0.460 15 S N 0.822 116.564 115.700 0.069 0.000 2.536 15 S HA 0.399 4.870 4.470 0.001 0.000 0.287 15 S C -0.472 174.135 174.600 0.011 0.000 1.101 15 S CA -0.681 57.529 58.200 0.017 0.000 0.950 15 S CB 1.957 65.086 63.200 -0.118 0.000 1.056 15 S HN 0.669 nan 8.310 nan 0.000 0.481 16 T N 0.829 115.381 114.554 -0.003 0.000 2.918 16 T HA 0.630 4.980 4.350 0.001 0.000 0.283 16 T C -2.511 171.939 174.700 -0.417 0.000 1.001 16 T CA -1.793 60.254 62.100 -0.088 0.000 1.041 16 T CB 0.712 69.631 68.868 0.085 0.000 1.028 16 T HN 0.328 nan 8.240 nan 0.000 0.511 17 P HA 0.303 nan 4.420 nan 0.000 0.286 17 P C -0.458 176.245 177.300 -0.996 0.000 1.293 17 P CA -0.695 62.019 63.100 -0.644 0.000 0.770 17 P CB 0.359 31.816 31.700 -0.406 0.000 1.206 18 F N -0.887 118.706 119.950 -0.595 0.000 2.459 18 F HA 0.250 4.777 4.527 0.001 0.000 0.346 18 F C 0.724 176.095 175.800 -0.716 0.000 1.128 18 F CA 0.959 58.614 58.000 -0.575 0.000 1.268 18 F CB -0.244 38.596 39.000 -0.266 0.000 1.161 18 F HN 0.059 nan 8.300 nan 0.000 0.583 19 F N -0.033 119.789 119.950 -0.214 0.000 2.577 19 F HA 0.699 5.227 4.527 0.001 0.000 0.318 19 F C 0.037 175.766 175.800 -0.118 0.000 1.065 19 F CA -0.974 56.848 58.000 -0.297 0.000 0.929 19 F CB 2.083 40.693 39.000 -0.649 0.000 1.237 19 F HN 0.259 nan 8.300 nan 0.000 0.468 20 T N -0.222 114.477 114.554 0.243 0.000 2.816 20 T HA 0.254 4.604 4.350 0.001 0.000 0.299 20 T C 0.318 175.139 174.700 0.201 0.000 1.230 20 T CA -1.055 61.178 62.100 0.222 0.000 1.007 20 T CB 2.073 71.020 68.868 0.132 0.000 1.289 20 T HN 0.411 nan 8.240 nan 0.000 0.508 21 K N 0.672 121.173 120.400 0.169 0.000 2.633 21 K HA -0.063 4.257 4.320 0.001 0.000 0.193 21 K C 0.665 177.320 176.600 0.092 0.000 1.033 21 K CA 0.658 57.021 56.287 0.127 0.000 0.980 21 K CB 0.041 32.602 32.500 0.103 0.000 0.800 21 K HN 0.386 nan 8.250 nan 0.000 0.493 22 D N 0.954 121.411 120.400 0.095 0.000 2.324 22 D HA -0.053 4.588 4.640 0.001 0.000 0.212 22 D C 0.603 176.947 176.300 0.073 0.000 0.984 22 D CA 0.696 54.740 54.000 0.074 0.000 0.885 22 D CB 0.371 41.212 40.800 0.067 0.000 0.996 22 D HN 0.247 nan 8.370 nan 0.000 0.505 23 N N 0.062 118.820 118.700 0.097 0.000 2.381 23 N HA -0.000 4.740 4.740 0.001 0.000 0.257 23 N C -0.691 174.855 175.510 0.060 0.000 1.409 23 N CA -0.270 52.836 53.050 0.093 0.000 0.836 23 N CB 0.160 38.727 38.487 0.132 0.000 1.384 23 N HN -0.071 nan 8.380 nan 0.000 0.490 24 V N 2.144 122.056 119.914 -0.003 0.000 2.614 24 V HA 0.364 4.484 4.120 0.001 0.000 0.291 24 V C -2.087 173.841 176.094 -0.276 0.000 1.049 24 V CA -1.166 60.994 62.300 -0.232 0.000 1.038 24 V CB 0.630 32.441 31.823 -0.020 0.000 0.980 24 V HN 0.088 nan 8.190 nan 0.000 0.481 25 P HA 0.128 nan 4.420 nan 0.000 0.267 25 P C 0.331 177.515 177.300 -0.194 0.000 1.205 25 P CA 0.102 63.023 63.100 -0.298 0.000 0.765 25 P CB 0.644 32.113 31.700 -0.384 0.000 0.828 26 E N 3.711 123.851 120.200 -0.099 0.000 2.333 26 E HA -0.183 4.167 4.350 0.001 0.000 0.198 26 E C 1.736 178.301 176.600 -0.060 0.000 1.007 26 E CA 1.550 57.918 56.400 -0.053 0.000 0.845 26 E CB -0.667 29.022 29.700 -0.017 0.000 0.766 26 E HN 0.464 nan 8.360 nan 0.000 0.507 27 A N 0.046 122.809 122.820 -0.096 0.000 2.019 27 A HA -0.099 4.221 4.320 0.001 0.000 0.219 27 A C 2.109 179.524 177.584 -0.283 0.000 1.164 27 A CA 1.169 53.142 52.037 -0.108 0.000 0.644 27 A CB -0.456 18.503 19.000 -0.067 0.000 0.805 27 A HN 0.356 nan 8.150 nan 0.000 0.449 28 L N -0.846 120.173 121.223 -0.340 0.000 2.341 28 L HA 0.019 4.359 4.340 0.001 0.000 0.214 28 L C 1.924 178.755 176.870 -0.065 0.000 1.115 28 L CA 0.332 54.936 54.840 -0.392 0.000 0.820 28 L CB -0.310 41.638 42.059 -0.185 0.000 0.944 28 L HN 0.333 nan 8.230 nan 0.000 0.452 29 L N -0.532 120.683 121.223 -0.013 0.000 2.478 29 L HA 0.032 4.372 4.340 0.001 0.000 0.223 29 L C 1.036 177.972 176.870 0.111 0.000 1.140 29 L CA 0.317 55.196 54.840 0.066 0.000 0.842 29 L CB -0.768 41.321 42.059 0.049 0.000 0.953 29 L HN 0.382 nan 8.230 nan 0.000 0.452 30 T N -5.199 109.431 114.554 0.127 0.000 2.858 30 T HA 0.358 4.708 4.350 0.001 0.000 0.285 30 T C -0.304 174.591 174.700 0.324 0.000 1.052 30 T CA -0.855 61.372 62.100 0.212 0.000 1.009 30 T CB 1.007 69.966 68.868 0.152 0.000 1.241 30 T HN -0.114 nan 8.240 nan 0.000 0.542 31 H N 2.376 121.526 119.070 0.132 0.000 3.157 31 H HA 0.330 4.886 4.556 0.001 0.000 0.299 31 H C 0.667 176.249 175.328 0.424 0.000 0.961 31 H CA 1.141 57.314 56.048 0.208 0.000 1.428 31 H CB -0.293 29.475 29.762 0.009 0.000 1.459 31 H HN 0.798 nan 8.280 nan 0.000 0.566 32 H N 1.137 120.337 119.070 0.216 0.000 3.037 32 H HA 0.347 4.904 4.556 0.001 0.000 0.336 32 H C -1.181 173.857 175.328 -0.482 0.000 1.323 32 H CA -1.113 54.925 56.048 -0.017 0.000 1.159 32 H CB 1.241 30.997 29.762 -0.009 0.000 1.882 32 H HN 0.663 nan 8.280 nan 0.000 0.535 33 N N 0.125 118.399 118.700 -0.711 0.000 2.571 33 N HA 0.272 5.012 4.740 0.001 0.000 0.273 33 N C -0.819 174.615 175.510 -0.127 0.000 1.340 33 N CA -0.256 52.396 53.050 -0.663 0.000 0.789 33 N CB 1.616 39.332 38.487 -1.285 0.000 1.514 33 N HN 0.784 nan 8.380 nan 0.000 0.499 34 T N -2.401 112.188 114.554 0.058 0.000 2.913 34 T HA 0.724 5.074 4.350 0.001 0.000 0.287 34 T C 0.773 175.520 174.700 0.078 0.000 1.008 34 T CA -0.666 61.567 62.100 0.223 0.000 1.067 34 T CB 0.725 69.805 68.868 0.353 0.000 0.996 34 T HN 0.784 nan 8.240 nan 0.000 0.513 35 A N 2.029 124.902 122.820 0.088 0.000 2.387 35 A HA 0.457 4.778 4.320 0.001 0.000 0.251 35 A C 0.847 178.470 177.584 0.065 0.000 1.113 35 A CA -0.580 51.476 52.037 0.032 0.000 0.794 35 A CB -0.188 18.813 19.000 0.002 0.000 1.069 35 A HN 1.217 nan 8.150 nan 0.000 0.506 36 V N 1.012 120.955 119.914 0.047 0.000 2.788 36 V HA 0.130 4.251 4.120 0.001 0.000 0.307 36 V C 0.377 176.524 176.094 0.088 0.000 1.069 36 V CA 1.373 63.711 62.300 0.064 0.000 1.173 36 V CB -0.296 31.554 31.823 0.044 0.000 0.925 36 V HN 1.035 nan 8.190 nan 0.000 0.492 37 D N 2.171 122.650 120.400 0.131 0.000 3.077 37 D HA -0.154 4.487 4.640 0.001 0.000 0.217 37 D C -0.165 176.283 176.300 0.247 0.000 1.162 37 D CA 1.119 55.199 54.000 0.134 0.000 0.943 37 D CB -1.336 39.446 40.800 -0.030 0.000 1.122 37 D HN 0.451 nan 8.370 nan 0.000 0.413 38 V N 1.299 121.412 119.914 0.332 0.000 2.378 38 V HA 0.406 4.527 4.120 0.001 0.000 0.288 38 V C -0.061 176.345 176.094 0.520 0.000 1.016 38 V CA -0.744 61.833 62.300 0.462 0.000 0.840 38 V CB 1.392 33.424 31.823 0.349 0.000 0.994 38 V HN -0.032 nan 8.190 nan 0.000 0.431 39 F N 3.366 123.669 119.950 0.588 0.000 2.410 39 F HA 0.719 5.247 4.527 0.001 0.000 0.349 39 F C 0.947 176.958 175.800 0.351 0.000 1.117 39 F CA -0.434 57.771 58.000 0.342 0.000 1.104 39 F CB 1.437 40.487 39.000 0.084 0.000 1.122 39 F HN 0.547 nan 8.300 nan 0.000 0.483 40 G N 3.745 112.849 108.800 0.507 0.000 2.400 40 G HA2 0.418 4.378 3.960 0.001 0.000 0.301 40 G HA3 0.418 4.378 3.960 0.001 0.000 0.301 40 G C -1.485 173.565 174.900 0.250 0.000 1.154 40 G CA -0.491 44.787 45.100 0.298 0.000 0.852 40 G HN 0.605 nan 8.290 nan 0.000 0.511 41 Q N 1.759 121.628 119.800 0.115 0.000 2.303 41 Q HA 0.394 4.735 4.340 0.001 0.000 0.267 41 Q C -1.117 174.929 176.000 0.077 0.000 1.011 41 Q CA -0.600 55.267 55.803 0.107 0.000 0.740 41 Q CB 1.291 30.100 28.738 0.118 0.000 1.250 41 Q HN 0.518 nan 8.270 nan 0.000 0.458 42 I N 3.944 124.593 120.570 0.132 0.000 2.287 42 I HA 0.289 4.460 4.170 0.001 0.000 0.290 42 I C -0.503 175.746 176.117 0.219 0.000 1.069 42 I CA -0.671 60.739 61.300 0.183 0.000 1.237 42 I CB 0.814 38.907 38.000 0.155 0.000 1.418 42 I HN 0.599 nan 8.210 nan 0.000 0.481 43 C N 6.774 126.215 119.300 0.234 0.000 2.325 43 C HA 0.475 4.936 4.460 0.001 0.000 0.347 43 C C 0.906 176.070 174.990 0.291 0.000 1.263 43 C CA -0.587 58.577 59.018 0.244 0.000 1.806 43 C CB 0.217 28.060 27.740 0.171 0.000 2.405 43 C HN 0.492 nan 8.230 nan 0.000 0.537 47 G N 0.306 109.125 108.800 0.033 0.000 2.562 47 G HA2 -0.187 3.773 3.960 0.001 0.000 0.250 47 G HA3 -0.187 3.773 3.960 0.001 0.000 0.250 47 G C -0.946 173.973 174.900 0.032 0.000 1.269 47 G CA -0.213 44.909 45.100 0.037 0.000 0.919 47 G HN 0.949 nan 8.290 nan 0.000 0.574 48 V N -0.531 119.400 119.914 0.029 0.000 2.709 48 V HA 0.640 4.760 4.120 0.001 0.000 0.308 48 V C -0.009 176.077 176.094 -0.013 0.000 1.062 48 V CA -0.612 61.690 62.300 0.004 0.000 0.901 48 V CB 1.862 33.682 31.823 -0.004 0.000 1.003 48 V HN 1.059 nan 8.190 nan 0.000 0.425 49 V N 2.938 122.820 119.914 -0.053 0.000 2.444 49 V HA 0.465 4.585 4.120 0.001 0.000 0.294 49 V C 0.104 176.139 176.094 -0.098 0.000 1.022 49 V CA -0.320 61.911 62.300 -0.115 0.000 0.850 49 V CB 2.148 33.825 31.823 -0.242 0.000 0.992 49 V HN 0.948 nan 8.190 nan 0.000 0.426 50 T N 4.837 119.333 114.554 -0.096 0.000 2.799 50 T HA 0.446 4.796 4.350 0.001 0.000 0.286 50 T C -0.891 173.681 174.700 -0.213 0.000 0.973 50 T CA -0.048 61.943 62.100 -0.181 0.000 1.035 50 T CB 0.668 69.402 68.868 -0.223 0.000 0.932 50 T HN 0.544 nan 8.240 nan 0.000 0.469 51 Y N 3.171 123.235 120.300 -0.393 0.000 2.331 51 Y HA 0.513 5.063 4.550 0.001 0.000 0.338 51 Y C -1.493 174.153 175.900 -0.424 0.000 0.992 51 Y CA -1.124 56.809 58.100 -0.277 0.000 1.121 51 Y CB 0.760 39.119 38.460 -0.168 0.000 1.184 51 Y HN 0.586 nan 8.280 nan 0.000 0.469 52 Y N 4.127 124.170 120.300 -0.428 0.000 2.331 52 Y HA 0.608 5.159 4.550 0.001 0.000 0.334 52 Y C 0.448 175.943 175.900 -0.676 0.000 0.960 52 Y CA -0.977 56.866 58.100 -0.429 0.000 1.130 52 Y CB 1.960 40.238 38.460 -0.304 0.000 1.164 52 Y HN 0.786 nan 8.280 nan 0.000 0.458 53 G N 2.567 111.144 108.800 -0.372 0.000 2.420 53 G HA2 0.684 4.645 3.960 0.001 0.000 0.331 53 G HA3 0.684 4.645 3.960 0.001 0.000 0.331 53 G C -1.623 172.949 174.900 -0.547 0.000 1.168 53 G CA -0.515 44.480 45.100 -0.175 0.000 0.936 53 G HN 0.376 nan 8.290 nan 0.000 0.479 54 F N 0.070 119.946 119.950 -0.122 0.000 2.563 54 F HA 0.538 5.065 4.527 0.001 0.000 0.316 54 F C 1.219 176.972 175.800 -0.079 0.000 1.076 54 F CA -0.561 57.404 58.000 -0.058 0.000 0.921 54 F CB 2.422 41.394 39.000 -0.047 0.000 1.209 54 F HN 0.569 nan 8.300 nan 0.000 0.462 55 A N 1.864 124.827 122.820 0.238 0.000 2.019 55 A HA -0.004 4.316 4.320 0.001 0.000 0.219 55 A C 0.315 178.008 177.584 0.182 0.000 1.164 55 A CA 1.979 54.147 52.037 0.218 0.000 0.644 55 A CB -0.951 18.154 19.000 0.174 0.000 0.805 55 A HN 0.902 nan 8.150 nan 0.000 0.449 56 N N -4.253 114.532 118.700 0.142 0.000 3.179 56 N HA 0.181 4.921 4.740 0.001 0.000 0.250 56 N C 0.404 175.789 175.510 -0.208 0.000 1.507 56 N CA 0.123 53.215 53.050 0.070 0.000 0.883 56 N CB 0.089 38.595 38.487 0.031 0.000 1.435 56 N HN 0.002 nan 8.380 nan 0.000 0.532 57 S N -0.871 114.478 115.700 -0.584 0.000 2.402 57 S HA -0.280 4.190 4.470 0.001 0.000 0.233 57 S C 0.719 174.889 174.600 -0.717 0.000 1.030 57 S CA 1.656 59.117 58.200 -1.231 0.000 1.003 57 S CB -0.828 61.775 63.200 -0.995 0.000 0.813 57 S HN 0.785 nan 8.310 nan 0.000 0.477 58 E N 1.052 121.012 120.200 -0.401 0.000 2.501 58 E HA 0.556 4.907 4.350 0.001 0.000 0.201 58 E C 0.381 176.857 176.600 -0.207 0.000 1.016 58 E CA -0.027 56.188 56.400 -0.309 0.000 0.920 58 E CB 0.188 29.753 29.700 -0.224 0.000 1.023 58 E HN 0.538 nan 8.360 nan 0.000 0.474 59 A N 1.822 124.562 122.820 -0.133 0.000 2.477 59 A HA 0.170 4.491 4.320 0.001 0.000 0.246 59 A C 1.313 178.887 177.584 -0.017 0.000 1.078 59 A CA 0.385 52.433 52.037 0.018 0.000 0.770 59 A CB 0.397 19.517 19.000 0.201 0.000 1.011 59 A HN 0.328 nan 8.150 nan 0.000 0.494 60 T N -0.404 114.176 114.554 0.043 0.000 3.033 60 T HA 0.139 4.489 4.350 0.001 0.000 0.248 60 T C 0.392 175.232 174.700 0.233 0.000 1.040 60 T CA 0.452 62.569 62.100 0.030 0.000 1.133 60 T CB 0.009 68.867 68.868 -0.017 0.000 0.895 60 T HN 0.565 nan 8.240 nan 0.000 0.465 61 E N 2.773 123.126 120.200 0.255 0.000 2.166 61 E HA 0.459 4.809 4.350 0.001 0.000 0.275 61 E C -2.712 174.042 176.600 0.257 0.000 0.941 61 E CA -2.725 53.821 56.400 0.243 0.000 0.784 61 E CB 1.397 31.169 29.700 0.120 0.000 1.115 61 E HN 0.251 nan 8.360 nan 0.000 0.399 62 P HA -0.062 nan 4.420 nan 0.000 0.266 62 P C 0.450 177.712 177.300 -0.064 0.000 1.193 62 P CA 0.409 63.352 63.100 -0.262 0.000 0.770 62 P CB 0.457 32.025 31.700 -0.220 0.000 0.836 63 E N 2.270 122.431 120.200 -0.065 0.000 2.489 63 E HA 0.251 4.601 4.350 0.001 0.000 0.204 63 E C 0.299 176.923 176.600 0.040 0.000 1.006 63 E CA -0.131 56.292 56.400 0.038 0.000 0.936 63 E CB 0.455 30.217 29.700 0.104 0.000 1.002 63 E HN 0.339 nan 8.360 nan 0.000 0.488 64 I N 0.487 121.065 120.570 0.013 0.000 2.743 64 I HA 0.338 4.509 4.170 0.001 0.000 0.292 64 I C -2.182 173.951 176.117 0.027 0.000 1.343 64 I CA -0.920 60.404 61.300 0.041 0.000 1.038 64 I CB 2.085 40.141 38.000 0.093 0.000 1.311 64 I HN -0.045 nan 8.210 nan 0.000 0.426 65 K N 6.901 127.308 120.400 0.012 0.000 2.471 65 K HA 0.744 5.064 4.320 0.001 0.000 0.252 65 K C -2.227 174.334 176.600 -0.064 0.000 0.938 65 K CA -0.550 55.700 56.287 -0.063 0.000 0.796 65 K CB 2.202 34.678 32.500 -0.039 0.000 1.161 65 K HN 0.440 nan 8.250 nan 0.000 0.425 66 V N 3.890 123.757 119.914 -0.078 0.000 2.638 66 V HA 0.353 4.473 4.120 0.001 0.000 0.306 66 V C -0.688 175.335 176.094 -0.118 0.000 1.052 66 V CA -0.995 61.255 62.300 -0.083 0.000 0.885 66 V CB 1.952 33.716 31.823 -0.097 0.000 0.999 66 V HN 0.532 nan 8.190 nan 0.000 0.424 67 V N 6.049 125.895 119.914 -0.114 0.000 2.370 67 V HA 0.489 4.609 4.120 0.001 0.000 0.279 67 V C -0.144 175.889 176.094 -0.103 0.000 1.029 67 V CA -0.255 61.982 62.300 -0.105 0.000 0.870 67 V CB 1.265 33.039 31.823 -0.082 0.000 0.984 67 V HN 0.668 nan 8.190 nan 0.000 0.451 68 I N 5.101 125.615 120.570 -0.094 0.000 2.362 68 I HA 0.437 4.608 4.170 0.001 0.000 0.289 68 I C -0.029 176.053 176.117 -0.060 0.000 0.994 68 I CA -0.344 60.899 61.300 -0.094 0.000 1.158 68 I CB 1.380 39.326 38.000 -0.090 0.000 1.315 68 I HN 0.575 nan 8.210 nan 0.000 0.451 69 N N 3.333 121.998 118.700 -0.058 0.000 2.478 69 N HA 0.632 5.373 4.740 0.001 0.000 0.275 69 N C -0.156 175.348 175.510 -0.009 0.000 1.221 69 N CA -0.668 52.364 53.050 -0.031 0.000 0.979 69 N CB 0.720 39.184 38.487 -0.037 0.000 1.202 69 N HN 0.707 nan 8.380 nan 0.000 0.564 70 A N -0.365 122.459 122.820 0.006 0.000 2.540 70 A HA 0.421 4.741 4.320 0.001 0.000 0.239 70 A C 1.391 178.985 177.584 0.016 0.000 1.061 70 A CA 0.647 52.699 52.037 0.024 0.000 0.758 70 A CB -1.123 17.887 19.000 0.017 0.000 0.991 70 A HN 1.004 nan 8.150 nan 0.000 0.502 71 G N 1.063 109.887 108.800 0.040 0.000 2.176 71 G HA2 -0.214 3.746 3.960 0.001 0.000 0.253 71 G HA3 -0.214 3.746 3.960 0.001 0.000 0.253 71 G C 0.129 175.045 174.900 0.026 0.000 0.979 71 G CA 0.709 45.831 45.100 0.036 0.000 0.641 71 G HN 1.015 nan 8.290 nan 0.000 0.530 72 Q N -0.774 119.031 119.800 0.008 0.000 2.359 72 Q HA 0.784 5.124 4.340 0.001 0.000 0.275 72 Q C -0.427 175.587 176.000 0.024 0.000 1.082 72 Q CA -0.916 54.844 55.803 -0.073 0.000 0.849 72 Q CB 2.001 30.642 28.738 -0.160 0.000 1.377 72 Q HN 0.739 nan 8.270 nan 0.000 0.452 73 F N -1.471 118.398 119.950 -0.134 0.000 2.626 73 F HA 0.933 5.460 4.527 0.000 0.000 0.311 73 F C -1.629 174.048 175.800 -0.206 0.000 1.088 73 F CA -1.207 56.723 58.000 -0.117 0.000 0.949 73 F CB 1.192 40.152 39.000 -0.066 0.000 1.322 73 F HN 0.592 nan 8.300 nan 0.000 0.461 74 A N 0.925 123.807 122.820 0.103 0.000 2.469 74 A HA 0.856 5.176 4.320 0.001 0.000 0.299 74 A C -0.759 176.862 177.584 0.062 0.000 1.098 74 A CA -0.334 51.652 52.037 -0.086 0.000 0.737 74 A CB 1.401 20.220 19.000 -0.302 0.000 1.312 74 A HN 1.311 nan 8.150 nan 0.000 0.414 75 T N -0.940 113.623 114.554 0.016 0.000 2.885 75 T HA 0.735 5.085 4.350 0.001 0.000 0.285 75 T C -0.383 174.343 174.700 0.042 0.000 1.019 75 T CA -0.173 61.998 62.100 0.118 0.000 1.010 75 T CB 1.325 70.287 68.868 0.158 0.000 1.022 75 T HN 1.373 nan 8.240 nan 0.000 0.466 76 S N 2.652 118.431 115.700 0.131 0.000 2.659 76 S HA 0.590 5.060 4.470 0.001 0.000 0.312 76 S C -2.828 171.635 174.600 -0.229 0.000 1.114 76 S CA -1.466 56.721 58.200 -0.022 0.000 1.063 76 S CB 1.190 64.343 63.200 -0.078 0.000 0.996 76 S HN 0.753 nan 8.310 nan 0.000 0.478 77 P HA 0.237 nan 4.420 nan 0.000 0.270 77 P C -2.791 174.208 177.300 -0.503 0.000 1.223 77 P CA -1.327 61.053 63.100 -1.200 0.000 0.785 77 P CB -1.002 30.293 31.700 -0.675 0.000 0.923 78 P HA -0.065 nan 4.420 nan 0.000 0.260 78 P C 0.213 177.510 177.300 -0.005 0.000 1.172 78 P CA 0.971 64.030 63.100 -0.069 0.000 0.760 78 P CB -0.306 31.422 31.700 0.047 0.000 0.773 79 Q N -1.131 118.662 119.800 -0.011 0.000 2.406 79 Q HA -0.285 4.056 4.340 0.001 0.000 0.236 79 Q C -0.337 175.591 176.000 -0.119 0.000 0.799 79 Q CA 0.689 56.438 55.803 -0.089 0.000 1.286 79 Q CB -2.325 26.418 28.738 0.008 0.000 1.615 79 Q HN 0.541 nan 8.270 nan 0.000 0.621 80 Y N 0.301 120.524 120.300 -0.128 0.000 2.404 80 Y HA 0.263 4.814 4.550 0.001 0.000 0.344 80 Y C -0.276 175.621 175.900 -0.005 0.000 0.995 80 Y CA -0.754 57.343 58.100 -0.005 0.000 1.201 80 Y CB 0.448 38.932 38.460 0.040 0.000 1.151 80 Y HN 0.031 nan 8.280 nan 0.000 0.517 81 W N 7.670 128.731 121.300 -0.398 0.000 2.253 81 W HA 0.259 4.919 4.660 -0.000 0.000 0.322 81 W C 0.260 176.643 176.519 -0.228 0.000 1.342 81 W CA 0.487 57.670 57.345 -0.271 0.000 1.218 81 W CB 0.199 29.567 29.460 -0.153 0.000 1.205 81 W HN 0.615 nan 8.180 nan 0.000 0.551 82 H N 0.509 119.516 119.070 -0.104 0.000 2.902 82 H HA 0.703 5.259 4.556 0.001 0.000 0.297 82 H C -1.043 174.199 175.328 -0.143 0.000 1.406 82 H CA -1.489 54.456 56.048 -0.171 0.000 1.134 82 H CB 1.406 30.892 29.762 -0.459 0.000 1.833 82 H HN 0.589 nan 8.280 nan 0.000 0.527 83 R N 0.722 121.246 120.500 0.039 0.000 2.710 83 R HA 0.663 5.003 4.340 0.001 0.000 0.270 83 R C -1.205 175.231 176.300 0.227 0.000 1.021 83 R CA -0.891 55.335 56.100 0.210 0.000 0.889 83 R CB 2.010 32.433 30.300 0.204 0.000 1.243 83 R HN 0.675 nan 8.270 nan 0.000 0.464 84 I N -2.048 118.675 120.570 0.254 0.000 2.740 84 I HA 0.649 4.819 4.170 0.001 0.000 0.303 84 I C -0.932 175.278 176.117 0.156 0.000 1.044 84 I CA -0.935 60.464 61.300 0.165 0.000 1.064 84 I CB 2.388 40.440 38.000 0.086 0.000 1.249 84 I HN 0.812 nan 8.210 nan 0.000 0.433 85 E N 3.526 123.801 120.200 0.125 0.000 2.248 85 E HA 0.613 4.964 4.350 0.001 0.000 0.267 85 E C -1.874 174.753 176.600 0.046 0.000 0.877 85 E CA -0.753 55.729 56.400 0.137 0.000 0.759 85 E CB 2.186 32.050 29.700 0.273 0.000 1.182 85 E HN 0.564 nan 8.360 nan 0.000 0.418 86 L N 2.262 123.521 121.223 0.061 0.000 2.330 86 L HA 0.433 4.773 4.340 0.001 0.000 0.271 86 L C 0.227 177.137 176.870 0.067 0.000 1.013 86 L CA -0.397 54.477 54.840 0.056 0.000 0.816 86 L CB 1.700 43.832 42.059 0.121 0.000 1.287 86 L HN 0.633 nan 8.230 nan 0.000 0.435 87 S N -0.831 114.905 115.700 0.061 0.000 2.681 87 S HA 0.285 4.755 4.470 0.001 0.000 0.270 87 S C 0.449 175.089 174.600 0.067 0.000 1.209 87 S CA -0.581 57.652 58.200 0.055 0.000 0.988 87 S CB 0.833 64.058 63.200 0.042 0.000 1.006 87 S HN 0.578 nan 8.310 nan 0.000 0.558 88 D N 1.044 121.477 120.400 0.054 0.000 2.144 88 D HA -0.060 4.580 4.640 0.001 0.000 0.199 88 D C 0.706 177.040 176.300 0.057 0.000 0.984 88 D CA 1.513 55.545 54.000 0.054 0.000 0.834 88 D CB -0.314 40.510 40.800 0.040 0.000 0.955 88 D HN 0.832 nan 8.370 nan 0.000 0.465 89 D N -0.415 120.016 120.400 0.051 0.000 2.615 89 D HA 0.250 4.891 4.640 0.001 0.000 0.236 89 D C -0.114 176.224 176.300 0.063 0.000 1.233 89 D CA -0.429 53.599 54.000 0.046 0.000 0.829 89 D CB -0.429 40.387 40.800 0.027 0.000 1.024 89 D HN -0.051 nan 8.370 nan 0.000 0.490 90 A N 0.532 123.412 122.820 0.100 0.000 2.409 90 A HA 0.373 4.694 4.320 0.001 0.000 0.267 90 A C 0.003 177.721 177.584 0.223 0.000 1.127 90 A CA -0.400 51.728 52.037 0.152 0.000 0.795 90 A CB 0.504 19.602 19.000 0.164 0.000 1.061 90 A HN 0.281 nan 8.150 nan 0.000 0.502 91 Q N 2.195 122.121 119.800 0.209 0.000 2.309 91 Q HA 0.633 4.973 4.340 0.001 0.000 0.270 91 Q C -1.558 174.647 176.000 0.342 0.000 1.023 91 Q CA -0.515 55.394 55.803 0.176 0.000 0.758 91 Q CB 1.040 29.732 28.738 -0.077 0.000 1.247 91 Q HN 0.821 nan 8.270 nan 0.000 0.455 92 F N 1.783 121.883 119.950 0.249 0.000 2.715 92 F HA 0.688 5.215 4.527 0.000 0.000 0.318 92 F C -1.439 174.540 175.800 0.298 0.000 1.141 92 F CA -0.985 57.192 58.000 0.296 0.000 0.950 92 F CB 1.152 40.285 39.000 0.222 0.000 1.374 92 F HN 0.547 nan 8.300 nan 0.000 0.477 93 N N 0.212 119.016 118.700 0.175 0.000 2.972 93 N HA 0.628 5.368 4.740 0.001 0.000 0.262 93 N C -2.014 173.579 175.510 0.139 0.000 1.478 93 N CA -0.609 52.364 53.050 -0.128 0.000 0.841 93 N CB 2.474 40.727 38.487 -0.391 0.000 1.512 93 N HN 0.817 nan 8.380 nan 0.000 0.548 94 I N 0.123 120.702 120.570 0.016 0.000 2.656 94 I HA 0.335 4.505 4.170 0.001 0.000 0.292 94 I C -0.996 174.991 176.117 -0.217 0.000 1.144 94 I CA -0.687 60.583 61.300 -0.050 0.000 1.038 94 I CB 2.194 40.158 38.000 -0.060 0.000 1.244 94 I HN 0.472 nan 8.210 nan 0.000 0.420 95 N N 4.915 123.465 118.700 -0.249 0.000 2.362 95 N HA 0.581 5.321 4.740 0.001 0.000 0.298 95 N C -1.572 173.764 175.510 -0.289 0.000 1.048 95 N CA -0.591 52.324 53.050 -0.225 0.000 0.858 95 N CB 1.803 40.201 38.487 -0.148 0.000 1.218 95 N HN 0.281 nan 8.380 nan 0.000 0.488 96 F N 1.721 121.708 119.950 0.061 0.000 2.375 96 F HA 0.404 4.932 4.527 0.001 0.000 0.361 96 F C -0.436 175.444 175.800 0.133 0.000 1.117 96 F CA -0.711 57.413 58.000 0.206 0.000 1.037 96 F CB 0.529 39.643 39.000 0.188 0.000 1.192 96 F HN 0.363 nan 8.300 nan 0.000 0.452 97 W N 1.593 123.114 121.300 0.368 0.000 2.415 97 W HA 0.704 5.364 4.660 0.000 0.000 0.355 97 W C 0.115 176.937 176.519 0.505 0.000 1.161 97 W CA -0.653 56.923 57.345 0.385 0.000 1.315 97 W CB 1.575 31.261 29.460 0.377 0.000 1.261 97 W HN 0.357 nan 8.180 nan 0.000 0.636 98 S N 0.155 116.222 115.700 0.611 0.000 2.558 98 S HA 0.119 4.590 4.470 0.001 0.000 0.277 98 S C -0.449 173.934 174.600 -0.361 0.000 1.143 98 S CA -0.632 57.627 58.200 0.098 0.000 0.865 98 S CB 0.828 64.054 63.200 0.044 0.000 1.102 98 S HN 0.575 nan 8.310 nan 0.000 0.454 99 D N 1.897 121.590 120.400 -1.178 0.000 2.342 99 D HA 0.185 4.826 4.640 0.001 0.000 0.221 99 D C -0.096 175.937 176.300 -0.444 0.000 1.101 99 D CA 0.073 53.493 54.000 -0.965 0.000 0.837 99 D CB 0.234 40.166 40.800 -1.445 0.000 0.938 99 D HN 0.358 nan 8.370 nan 0.000 0.508 100 Q N 0.468 120.074 119.800 -0.323 0.000 2.456 100 Q HA 0.242 4.583 4.340 0.001 0.000 0.283 100 Q C -1.365 174.572 176.000 -0.105 0.000 1.084 100 Q CA -0.725 54.974 55.803 -0.174 0.000 0.801 100 Q CB 2.070 30.716 28.738 -0.153 0.000 1.434 100 Q HN 0.037 nan 8.270 nan 0.000 0.419 101 D N 0.959 121.317 120.400 -0.070 0.000 2.417 101 D HA 0.033 4.674 4.640 0.001 0.000 0.250 101 D C 0.185 176.462 176.300 -0.039 0.000 1.166 101 D CA 0.336 54.309 54.000 -0.045 0.000 0.881 101 D CB 0.713 41.491 40.800 -0.036 0.000 1.164 101 D HN 0.117 nan 8.370 nan 0.000 0.467 102 K N 1.728 122.112 120.400 -0.027 0.000 2.413 102 K HA 0.077 4.397 4.320 0.001 0.000 0.204 102 K C -0.064 176.521 176.600 -0.025 0.000 1.041 102 K CA -0.132 56.142 56.287 -0.022 0.000 1.082 102 K CB 0.085 32.585 32.500 -0.001 0.000 0.871 102 K HN 0.579 nan 8.250 nan 0.000 0.535 103 S N -0.153 115.532 115.700 -0.025 0.000 2.575 103 S HA 0.212 4.683 4.470 0.001 0.000 0.295 103 S C 1.305 175.887 174.600 -0.029 0.000 1.267 103 S CA 0.799 58.984 58.200 -0.025 0.000 1.074 103 S CB 0.587 63.773 63.200 -0.023 0.000 0.829 103 S HN 0.523 nan 8.310 nan 0.000 0.497 104 G N 3.209 111.989 108.800 -0.032 0.000 2.417 104 G HA2 -0.265 3.695 3.960 0.001 0.000 0.233 104 G HA3 -0.265 3.695 3.960 0.001 0.000 0.233 104 G C 0.195 175.066 174.900 -0.048 0.000 1.103 104 G CA 0.355 45.434 45.100 -0.036 0.000 0.647 104 G HN 0.818 nan 8.290 nan 0.000 0.512 105 K N 0.717 121.086 120.400 -0.051 0.000 2.118 105 K HA 0.455 4.775 4.320 0.001 0.000 0.240 105 K C 0.698 177.240 176.600 -0.096 0.000 1.035 105 K CA -0.458 55.791 56.287 -0.064 0.000 0.899 105 K CB 0.439 32.909 32.500 -0.050 0.000 1.085 105 K HN 0.050 nan 8.250 nan 0.000 0.498 109 N N 0.752 119.489 118.700 0.062 0.000 2.319 109 N HA 0.593 5.334 4.740 0.001 0.000 0.305 109 N C -1.202 174.438 175.510 0.216 0.000 1.103 109 N CA -0.441 52.624 53.050 0.025 0.000 0.815 109 N CB 2.339 40.822 38.487 -0.007 0.000 1.288 109 N HN 0.876 nan 8.380 nan 0.000 0.493 110 T N -0.420 114.284 114.554 0.250 0.000 2.905 110 T HA 0.395 4.746 4.350 0.001 0.000 0.283 110 T C -0.329 174.576 174.700 0.342 0.000 1.031 110 T CA -0.309 61.992 62.100 0.335 0.000 1.002 110 T CB 1.021 70.042 68.868 0.254 0.000 1.200 110 T HN 0.673 nan 8.240 nan 0.000 0.560 111 K N 0.000 120.568 120.400 0.279 0.000 2.780 111 K HA 0.000 4.320 4.320 0.001 0.000 0.191 111 K CA 0.000 56.366 56.287 0.131 0.000 0.838 111 K CB 0.000 32.542 32.500 0.071 0.000 1.064 111 K HN 0.000 nan 8.250 nan 0.000 0.543