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 4pcy_1_A DATA FIRST_RESID 1 DATA SEQUENCE IDVLLGADDG SLAFVPSEFS ISPGEKIVFK NNAGFPHNIV FDEDSIPSGV DATA SEQUENCE DASKISMSEE DLLNAKGETF EVALSNKGEY SFYCSPHQGA GMVGKVTVN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.940 176.117 -0.295 0.000 1.063 1 I CA 0.000 61.166 61.300 -0.224 0.000 1.566 1 I CB 0.000 37.834 38.000 -0.277 0.000 1.214 2 D N 6.096 126.336 120.400 -0.267 0.000 2.185 2 D HA 0.606 5.246 4.640 -0.000 0.000 0.247 2 D C -0.852 175.279 176.300 -0.281 0.000 1.027 2 D CA -0.180 53.672 54.000 -0.246 0.000 0.861 2 D CB 2.843 43.562 40.800 -0.135 0.000 1.202 2 D HN 0.202 nan 8.370 nan 0.000 0.453 3 V N 2.357 122.129 119.914 -0.236 0.000 2.525 3 V HA 0.279 4.399 4.120 -0.000 0.000 0.299 3 V C 0.036 176.196 176.094 0.109 0.000 1.034 3 V CA -0.818 61.420 62.300 -0.103 0.000 0.863 3 V CB 1.807 33.511 31.823 -0.199 0.000 0.999 3 V HN 0.350 nan 8.190 nan 0.000 0.423 4 L N 5.344 126.643 121.223 0.125 0.000 2.349 4 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 4 L C -0.383 176.582 176.870 0.158 0.000 1.115 4 L CA -0.378 54.542 54.840 0.132 0.000 0.820 4 L CB 0.795 42.904 42.059 0.083 0.000 1.135 4 L HN 0.457 nan 8.230 nan 0.000 0.445 5 L N 3.766 125.055 121.223 0.110 0.000 2.282 5 L HA 0.589 4.929 4.340 -0.000 0.000 0.287 5 L C 0.618 177.410 176.870 -0.131 0.000 1.075 5 L CA -0.287 54.456 54.840 -0.162 0.000 0.839 5 L CB 0.377 42.374 42.059 -0.102 0.000 1.219 5 L HN 0.865 nan 8.230 nan 0.000 0.434 6 G N 2.195 110.856 108.800 -0.231 0.000 3.055 6 G HA2 0.142 4.102 3.960 -0.000 0.000 0.686 6 G HA3 0.142 4.102 3.960 -0.000 0.000 0.686 6 G C -0.401 174.506 174.900 0.012 0.000 1.087 6 G CA -0.520 44.564 45.100 -0.027 0.000 0.779 6 G HN 0.865 nan 8.290 nan 0.000 0.599 7 A N 1.391 124.210 122.820 -0.002 0.000 2.313 7 A HA 0.674 4.994 4.320 -0.000 0.000 0.261 7 A C 1.242 178.838 177.584 0.021 0.000 1.090 7 A CA 0.525 52.571 52.037 0.016 0.000 0.807 7 A CB 0.405 19.411 19.000 0.009 0.000 1.055 7 A HN 0.737 nan 8.150 nan 0.000 0.492 8 D N -0.040 120.374 120.400 0.024 0.000 2.378 8 D HA -0.076 4.564 4.640 -0.000 0.000 0.222 8 D C 0.481 176.788 176.300 0.010 0.000 0.980 8 D CA 1.408 55.423 54.000 0.025 0.000 0.907 8 D CB 0.089 40.904 40.800 0.024 0.000 0.899 8 D HN 0.662 nan 8.370 nan 0.000 0.527 9 D N -1.670 118.731 120.400 0.001 0.000 2.402 9 D HA 0.158 4.798 4.640 -0.000 0.000 0.216 9 D C 1.402 177.688 176.300 -0.024 0.000 1.128 9 D CA 0.245 54.240 54.000 -0.009 0.000 0.833 9 D CB -0.116 40.680 40.800 -0.007 0.000 0.971 9 D HN 0.066 nan 8.370 nan 0.000 0.503 10 G N 0.061 108.844 108.800 -0.028 0.000 2.148 10 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 10 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 10 G C 0.311 175.174 174.900 -0.061 0.000 0.981 10 G CA 0.308 45.376 45.100 -0.054 0.000 0.670 10 G HN 0.419 nan 8.290 nan 0.000 0.528 11 S N -0.123 115.550 115.700 -0.045 0.000 2.572 11 S HA 0.410 4.880 4.470 -0.000 0.000 0.279 11 S C 0.952 175.505 174.600 -0.078 0.000 1.341 11 S CA -0.245 57.922 58.200 -0.054 0.000 1.043 11 S CB 0.934 64.115 63.200 -0.032 0.000 0.887 11 S HN 0.393 nan 8.310 nan 0.000 0.516 12 L N 2.852 124.009 121.223 -0.109 0.000 2.387 12 L HA 0.443 4.783 4.340 -0.000 0.000 0.267 12 L C 0.362 177.151 176.870 -0.135 0.000 1.197 12 L CA -0.332 54.411 54.840 -0.161 0.000 1.070 12 L CB -0.925 40.994 42.059 -0.234 0.000 1.349 12 L HN 0.676 nan 8.230 nan 0.000 0.422 13 A N 1.801 124.528 122.820 -0.155 0.000 2.539 13 A HA 0.764 5.084 4.320 -0.000 0.000 0.296 13 A C -1.011 176.479 177.584 -0.158 0.000 1.073 13 A CA -0.536 51.448 52.037 -0.087 0.000 0.700 13 A CB 0.999 20.008 19.000 0.014 0.000 1.296 13 A HN 0.256 nan 8.150 nan 0.000 0.405 14 F N 0.822 120.820 119.950 0.080 0.000 2.456 14 F HA 0.458 4.985 4.527 -0.000 0.000 0.358 14 F C 0.320 176.206 175.800 0.142 0.000 1.095 14 F CA 0.051 58.150 58.000 0.166 0.000 1.216 14 F CB 1.434 40.647 39.000 0.355 0.000 1.125 14 F HN 0.201 nan 8.300 nan 0.000 0.549 15 V N 5.169 125.253 119.914 0.283 0.000 2.376 15 V HA 0.343 4.463 4.120 -0.000 0.000 0.287 15 V C -2.113 174.041 176.094 0.101 0.000 1.015 15 V CA -1.914 60.486 62.300 0.167 0.000 0.834 15 V CB 1.137 33.016 31.823 0.093 0.000 1.001 15 V HN 0.530 nan 8.190 nan 0.000 0.428 16 P HA 0.216 nan 4.420 nan 0.000 0.274 16 P C 0.504 178.038 177.300 0.388 0.000 1.256 16 P CA -0.236 62.969 63.100 0.175 0.000 0.795 16 P CB 1.529 33.297 31.700 0.114 0.000 1.038 17 S N -1.444 114.489 115.700 0.387 0.000 2.505 17 S HA 0.185 4.655 4.470 -0.000 0.000 0.216 17 S C 0.329 175.101 174.600 0.286 0.000 1.018 17 S CA -0.110 58.323 58.200 0.388 0.000 0.911 17 S CB -0.016 63.346 63.200 0.270 0.000 0.818 17 S HN 0.514 nan 8.310 nan 0.000 0.497 18 E N 0.480 120.880 120.200 0.334 0.000 2.260 18 E HA 0.610 4.960 4.350 -0.000 0.000 0.266 18 E C -1.618 175.162 176.600 0.300 0.000 0.887 18 E CA -0.770 55.729 56.400 0.165 0.000 0.777 18 E CB 2.011 31.753 29.700 0.070 0.000 1.205 18 E HN 0.506 nan 8.360 nan 0.000 0.414 19 F N -1.122 118.881 119.950 0.089 0.000 2.741 19 F HA 0.642 5.168 4.527 -0.001 0.000 0.311 19 F C -1.066 174.773 175.800 0.066 0.000 1.149 19 F CA -0.962 57.077 58.000 0.066 0.000 0.930 19 F CB 1.124 40.157 39.000 0.055 0.000 1.312 19 F HN 0.100 nan 8.300 nan 0.000 0.450 20 S N 1.546 117.357 115.700 0.185 0.000 2.536 20 S HA 0.898 5.368 4.470 -0.000 0.000 0.298 20 S C -0.749 173.939 174.600 0.147 0.000 1.083 20 S CA -0.674 57.575 58.200 0.082 0.000 0.995 20 S CB 1.951 65.187 63.200 0.060 0.000 1.058 20 S HN 0.886 nan 8.310 nan 0.000 0.488 21 I N -1.679 118.941 120.570 0.084 0.000 3.174 21 I HA 0.760 4.930 4.170 -0.000 0.000 0.313 21 I C -0.596 175.537 176.117 0.026 0.000 1.155 21 I CA -0.885 60.456 61.300 0.068 0.000 0.977 21 I CB 2.041 40.086 38.000 0.075 0.000 1.248 21 I HN 0.444 nan 8.210 nan 0.000 0.453 22 S N 1.900 117.607 115.700 0.013 0.000 2.687 22 S HA 0.544 5.014 4.470 -0.000 0.000 0.283 22 S C -2.553 172.039 174.600 -0.012 0.000 1.170 22 S CA -1.100 57.102 58.200 0.003 0.000 1.008 22 S CB 0.802 64.003 63.200 0.002 0.000 1.026 22 S HN 0.496 nan 8.310 nan 0.000 0.541 23 P HA 0.192 nan 4.420 nan 0.000 0.265 23 P C 0.902 178.186 177.300 -0.028 0.000 1.193 23 P CA 1.043 64.133 63.100 -0.017 0.000 0.765 23 P CB 0.208 31.907 31.700 -0.002 0.000 0.823 24 G N 1.561 110.335 108.800 -0.042 0.000 2.189 24 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 24 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 24 G C 0.282 175.151 174.900 -0.053 0.000 0.975 24 G CA 0.048 45.120 45.100 -0.047 0.000 0.644 24 G HN 0.619 nan 8.290 nan 0.000 0.537 25 E N 0.588 120.757 120.200 -0.052 0.000 2.414 25 E HA 0.364 4.714 4.350 -0.000 0.000 0.263 25 E C 0.571 177.124 176.600 -0.079 0.000 1.000 25 E CA -0.204 56.163 56.400 -0.056 0.000 0.914 25 E CB 0.300 29.977 29.700 -0.038 0.000 0.948 25 E HN 0.369 nan 8.360 nan 0.000 0.444 26 K N 4.476 124.822 120.400 -0.090 0.000 2.143 26 K HA 0.327 4.647 4.320 -0.000 0.000 0.272 26 K C -0.748 175.761 176.600 -0.152 0.000 1.001 26 K CA -0.515 55.700 56.287 -0.120 0.000 0.915 26 K CB 0.720 33.149 32.500 -0.118 0.000 1.047 26 K HN 0.475 nan 8.250 nan 0.000 0.458 27 I N 3.883 124.332 120.570 -0.202 0.000 2.354 27 I HA 0.225 4.394 4.170 -0.000 0.000 0.292 27 I C -0.738 175.147 176.117 -0.387 0.000 0.989 27 I CA -1.194 59.899 61.300 -0.346 0.000 1.188 27 I CB 1.917 39.668 38.000 -0.415 0.000 1.342 27 I HN 0.230 nan 8.210 nan 0.000 0.457 28 V N 6.935 126.623 119.914 -0.376 0.000 2.347 28 V HA 0.334 4.453 4.120 -0.000 0.000 0.280 28 V C -0.369 175.576 176.094 -0.248 0.000 1.021 28 V CA -0.436 61.724 62.300 -0.234 0.000 0.847 28 V CB 0.937 32.679 31.823 -0.135 0.000 0.990 28 V HN 0.391 nan 8.190 nan 0.000 0.444 29 F N 4.992 124.962 119.950 0.034 0.000 2.411 29 F HA 0.461 4.988 4.527 -0.001 0.000 0.355 29 F C 0.535 176.394 175.800 0.099 0.000 1.117 29 F CA -0.249 57.812 58.000 0.102 0.000 1.139 29 F CB 1.009 40.127 39.000 0.197 0.000 1.120 29 F HN 0.379 nan 8.300 nan 0.000 0.493 30 K N 3.328 123.869 120.400 0.236 0.000 2.345 30 K HA 0.337 4.657 4.320 -0.000 0.000 0.255 30 K C -0.895 175.804 176.600 0.165 0.000 0.934 30 K CA -0.913 55.467 56.287 0.155 0.000 0.801 30 K CB 1.168 33.717 32.500 0.081 0.000 1.137 30 K HN 0.381 nan 8.250 nan 0.000 0.424 31 N N 2.751 121.534 118.700 0.139 0.000 2.417 31 N HA -0.057 4.683 4.740 -0.000 0.000 0.272 31 N C -0.136 175.479 175.510 0.175 0.000 1.304 31 N CA 0.369 53.516 53.050 0.161 0.000 0.906 31 N CB 0.670 39.132 38.487 -0.043 0.000 1.135 31 N HN 0.821 nan 8.380 nan 0.000 0.483 32 N N 2.425 121.319 118.700 0.322 0.000 2.684 32 N HA 0.327 5.066 4.740 -0.000 0.000 0.220 32 N C -1.125 174.642 175.510 0.428 0.000 1.037 32 N CA 0.342 53.556 53.050 0.273 0.000 0.975 32 N CB 0.474 39.062 38.487 0.168 0.000 1.426 32 N HN 0.452 nan 8.380 nan 0.000 0.450 33 A N -1.788 121.276 122.820 0.406 0.000 2.574 33 A HA 0.582 4.902 4.320 -0.000 0.000 0.297 33 A C 0.295 177.880 177.584 0.003 0.000 1.062 33 A CA -0.262 51.851 52.037 0.126 0.000 0.686 33 A CB 0.784 19.814 19.000 0.051 0.000 1.285 33 A HN 0.799 nan 8.150 nan 0.000 0.403 34 G N 0.283 108.793 108.800 -0.484 0.000 2.160 34 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.251 34 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.251 34 G C 0.053 174.542 174.900 -0.685 0.000 1.008 34 G CA 0.722 45.537 45.100 -0.475 0.000 0.724 34 G HN 1.894 nan 8.290 nan 0.000 0.514 35 F N -0.412 119.306 119.950 -0.387 0.000 2.435 35 F HA 0.711 5.238 4.527 0.001 0.000 0.316 35 F C -1.248 174.405 175.800 -0.245 0.000 1.220 35 F CA -3.032 54.635 58.000 -0.555 0.000 1.241 35 F CB -0.807 38.060 39.000 -0.221 0.000 1.234 35 F HN -0.016 nan 8.300 nan 0.000 0.569 36 P HA 0.270 nan 4.420 nan 0.000 0.274 36 P C -1.032 176.225 177.300 -0.072 0.000 1.231 36 P CA 0.053 63.201 63.100 0.080 0.000 0.790 36 P CB 0.570 32.299 31.700 0.048 0.000 0.951 37 H N 0.755 119.909 119.070 0.139 0.000 2.894 37 H HA 0.496 5.052 4.556 -0.000 0.000 0.368 37 H C 0.023 175.341 175.328 -0.017 0.000 1.181 37 H CA -0.392 55.698 56.048 0.070 0.000 1.146 37 H CB 2.085 31.905 29.762 0.097 0.000 1.839 37 H HN 0.518 nan 8.280 nan 0.000 0.557 38 N N 0.135 118.886 118.700 0.085 0.000 3.157 38 N HA 0.387 5.127 4.740 -0.000 0.000 0.291 38 N C -1.564 173.877 175.510 -0.116 0.000 1.515 38 N CA -0.641 52.369 53.050 -0.066 0.000 0.807 38 N CB 1.127 39.546 38.487 -0.114 0.000 1.672 38 N HN 0.293 nan 8.380 nan 0.000 0.592 39 I N 0.097 120.473 120.570 -0.324 0.000 2.468 39 I HA 0.412 4.582 4.170 -0.000 0.000 0.284 39 I C -1.047 174.774 176.117 -0.494 0.000 1.038 39 I CA -0.658 60.362 61.300 -0.467 0.000 1.083 39 I CB 1.774 39.276 38.000 -0.829 0.000 1.223 39 I HN 0.369 nan 8.210 nan 0.000 0.443 40 V N 6.055 125.647 119.914 -0.538 0.000 2.540 40 V HA 0.479 4.599 4.120 -0.000 0.000 0.302 40 V C -0.412 175.333 176.094 -0.582 0.000 1.035 40 V CA -0.723 61.266 62.300 -0.520 0.000 0.873 40 V CB 1.701 33.118 31.823 -0.675 0.000 0.992 40 V HN 0.340 nan 8.190 nan 0.000 0.428 41 F N 2.177 122.028 119.950 -0.165 0.000 2.396 41 F HA 0.319 4.846 4.527 0.001 0.000 0.343 41 F C 0.793 176.612 175.800 0.031 0.000 1.104 41 F CA -0.261 57.745 58.000 0.011 0.000 1.161 41 F CB 0.837 39.913 39.000 0.126 0.000 1.146 41 F HN 0.457 nan 8.300 nan 0.000 0.522 42 D N 3.439 124.012 120.400 0.287 0.000 2.346 42 D HA -0.033 4.607 4.640 -0.000 0.000 0.260 42 D C 1.130 177.555 176.300 0.208 0.000 1.252 42 D CA 0.050 54.226 54.000 0.294 0.000 0.895 42 D CB 0.667 41.643 40.800 0.293 0.000 1.097 42 D HN 0.784 nan 8.370 nan 0.000 0.489 43 E N 2.527 122.827 120.200 0.166 0.000 2.204 43 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 43 E C 0.190 176.830 176.600 0.068 0.000 0.990 43 E CA 0.895 57.358 56.400 0.106 0.000 0.821 43 E CB 0.104 29.856 29.700 0.085 0.000 0.750 43 E HN 0.383 nan 8.360 nan 0.000 0.477 44 D N 0.340 120.783 120.400 0.071 0.000 2.340 44 D HA 0.059 4.699 4.640 -0.000 0.000 0.220 44 D C 0.275 176.594 176.300 0.032 0.000 1.039 44 D CA 0.295 54.319 54.000 0.041 0.000 0.866 44 D CB 0.666 41.487 40.800 0.035 0.000 0.913 44 D HN 0.010 nan 8.370 nan 0.000 0.523 45 S N 0.555 116.287 115.700 0.053 0.000 2.740 45 S HA 0.256 4.726 4.470 -0.000 0.000 0.244 45 S C 0.274 174.883 174.600 0.015 0.000 1.101 45 S CA -0.525 57.698 58.200 0.038 0.000 1.123 45 S CB 0.352 63.593 63.200 0.069 0.000 1.012 45 S HN 0.253 nan 8.310 nan 0.000 0.491 46 I N -2.408 118.125 120.570 -0.061 0.000 3.145 46 I HA 0.747 4.917 4.170 -0.000 0.000 0.313 46 I C -3.039 172.905 176.117 -0.288 0.000 1.122 46 I CA -3.155 57.984 61.300 -0.268 0.000 0.987 46 I CB 0.982 38.828 38.000 -0.256 0.000 1.236 46 I HN -0.207 nan 8.210 nan 0.000 0.453 47 P HA 0.141 nan 4.420 nan 0.000 0.268 47 P C -0.521 176.682 177.300 -0.162 0.000 1.205 47 P CA 0.076 63.010 63.100 -0.277 0.000 0.771 47 P CB 0.599 32.112 31.700 -0.312 0.000 0.858 48 S N 1.613 117.253 115.700 -0.099 0.000 2.549 48 S HA 0.322 4.792 4.470 -0.000 0.000 0.286 48 S C 1.554 176.125 174.600 -0.048 0.000 1.314 48 S CA 1.104 59.268 58.200 -0.060 0.000 1.062 48 S CB -0.421 62.754 63.200 -0.041 0.000 0.865 48 S HN 0.895 nan 8.310 nan 0.000 0.498 49 G N 1.937 110.717 108.800 -0.034 0.000 2.184 49 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 49 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 49 G C 0.152 175.039 174.900 -0.021 0.000 0.975 49 G CA 0.149 45.235 45.100 -0.022 0.000 0.642 49 G HN 0.726 nan 8.290 nan 0.000 0.536 50 V N 1.302 121.195 119.914 -0.036 0.000 2.555 50 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 50 V C 0.545 176.633 176.094 -0.010 0.000 1.044 50 V CA -0.313 61.973 62.300 -0.023 0.000 1.026 50 V CB 1.678 33.475 31.823 -0.042 0.000 0.981 50 V HN 0.334 nan 8.190 nan 0.000 0.480 51 D N 3.817 124.219 120.400 0.002 0.000 2.344 51 D HA 0.314 4.954 4.640 -0.000 0.000 0.253 51 D C 0.943 177.255 176.300 0.021 0.000 1.255 51 D CA 0.300 54.307 54.000 0.013 0.000 0.894 51 D CB 1.572 42.380 40.800 0.014 0.000 1.067 51 D HN 0.604 nan 8.370 nan 0.000 0.492 52 A N 3.200 126.043 122.820 0.038 0.000 1.972 52 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 52 A C 2.183 179.814 177.584 0.077 0.000 1.169 52 A CA 1.895 53.973 52.037 0.068 0.000 0.635 52 A CB -0.567 18.494 19.000 0.101 0.000 0.810 52 A HN 0.623 nan 8.150 nan 0.000 0.446 53 S N -0.322 115.415 115.700 0.062 0.000 2.419 53 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 53 S C 1.793 176.437 174.600 0.074 0.000 1.016 53 S CA 1.526 59.764 58.200 0.064 0.000 0.974 53 S CB -0.313 62.915 63.200 0.047 0.000 0.786 53 S HN 0.611 nan 8.310 nan 0.000 0.492 54 K N 0.816 121.251 120.400 0.057 0.000 2.228 54 K HA 0.198 4.518 4.320 -0.000 0.000 0.202 54 K C 1.845 178.485 176.600 0.066 0.000 1.051 54 K CA 1.349 57.666 56.287 0.050 0.000 0.960 54 K CB -0.181 32.332 32.500 0.021 0.000 0.743 54 K HN 0.755 nan 8.250 nan 0.000 0.458 55 I N -2.681 117.925 120.570 0.060 0.000 4.082 55 I HA 0.133 4.303 4.170 -0.000 0.000 0.337 55 I C -0.025 176.297 176.117 0.341 0.000 1.352 55 I CA -0.457 60.881 61.300 0.063 0.000 1.097 55 I CB 0.711 38.563 38.000 -0.247 0.000 1.048 55 I HN -0.201 nan 8.210 nan 0.000 0.393 56 S N 0.726 116.629 115.700 0.339 0.000 2.677 56 S HA 0.658 5.127 4.470 -0.000 0.000 0.304 56 S C -0.281 174.330 174.600 0.019 0.000 1.108 56 S CA -0.855 57.519 58.200 0.290 0.000 0.944 56 S CB 1.765 65.086 63.200 0.202 0.000 1.127 56 S HN 0.090 nan 8.310 nan 0.000 0.511 57 M N 1.765 121.142 119.600 -0.371 0.000 2.198 57 M HA 0.262 4.742 4.480 -0.000 0.000 0.315 57 M C 0.844 177.053 176.300 -0.151 0.000 1.134 57 M CA -0.157 54.927 55.300 -0.359 0.000 1.171 57 M CB 0.685 32.952 32.600 -0.556 0.000 1.413 57 M HN 0.752 nan 8.290 nan 0.000 0.467 58 S N 0.397 116.040 115.700 -0.096 0.000 2.579 58 S HA 0.006 4.476 4.470 -0.000 0.000 0.275 58 S C 1.081 175.643 174.600 -0.063 0.000 1.345 58 S CA -0.340 57.830 58.200 -0.050 0.000 1.031 58 S CB 0.471 63.656 63.200 -0.024 0.000 0.892 58 S HN 0.716 nan 8.310 nan 0.000 0.529 59 E N 2.505 122.690 120.200 -0.026 0.000 2.118 59 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 59 E C 1.124 177.714 176.600 -0.016 0.000 0.992 59 E CA 1.532 57.929 56.400 -0.005 0.000 0.804 59 E CB -0.227 29.497 29.700 0.040 0.000 0.741 59 E HN 0.701 nan 8.360 nan 0.000 0.458 60 E N 1.083 121.274 120.200 -0.016 0.000 2.502 60 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 60 E C -0.486 176.099 176.600 -0.026 0.000 1.062 60 E CA 0.370 56.761 56.400 -0.016 0.000 0.867 60 E CB 0.135 29.831 29.700 -0.008 0.000 0.888 60 E HN 0.278 nan 8.360 nan 0.000 0.510 61 D N 0.186 120.560 120.400 -0.043 0.000 2.225 61 D HA 0.311 4.951 4.640 -0.000 0.000 0.249 61 D C -0.008 176.257 176.300 -0.060 0.000 1.052 61 D CA -0.166 53.804 54.000 -0.051 0.000 0.909 61 D CB 1.535 42.294 40.800 -0.068 0.000 1.186 61 D HN -0.030 nan 8.370 nan 0.000 0.431 62 L N 0.940 122.138 121.223 -0.041 0.000 2.401 62 L HA 0.408 4.748 4.340 -0.000 0.000 0.266 62 L C -0.578 176.282 176.870 -0.016 0.000 0.991 62 L CA -0.967 53.857 54.840 -0.027 0.000 0.818 62 L CB 2.018 44.067 42.059 -0.016 0.000 1.321 62 L HN 0.103 nan 8.230 nan 0.000 0.413 63 L N 2.748 123.972 121.223 0.001 0.000 2.260 63 L HA 0.373 4.713 4.340 -0.000 0.000 0.289 63 L C 0.663 177.524 176.870 -0.015 0.000 1.057 63 L CA -0.156 54.683 54.840 -0.001 0.000 0.811 63 L CB 0.492 42.570 42.059 0.031 0.000 1.184 63 L HN 0.709 nan 8.230 nan 0.000 0.429 64 N N 1.712 120.378 118.700 -0.057 0.000 2.177 64 N HA 0.296 5.036 4.740 -0.000 0.000 0.218 64 N C -0.044 175.342 175.510 -0.207 0.000 1.182 64 N CA -0.290 52.743 53.050 -0.029 0.000 0.882 64 N CB 1.437 39.950 38.487 0.043 0.000 1.052 64 N HN 0.533 nan 8.380 nan 0.000 0.519 65 A N 1.068 123.648 122.820 -0.401 0.000 2.374 65 A HA 0.347 4.667 4.320 -0.000 0.000 0.317 65 A C -0.093 176.996 177.584 -0.825 0.000 1.094 65 A CA -0.661 51.053 52.037 -0.537 0.000 0.765 65 A CB 1.643 20.506 19.000 -0.228 0.000 1.268 65 A HN 0.014 nan 8.150 nan 0.000 0.438 66 K N 0.491 120.369 120.400 -0.870 0.000 2.504 66 K HA 0.139 4.459 4.320 -0.000 0.000 0.278 66 K C 1.299 177.763 176.600 -0.227 0.000 1.025 66 K CA 1.863 57.876 56.287 -0.457 0.000 1.093 66 K CB -0.036 32.411 32.500 -0.090 0.000 0.873 66 K HN 1.773 nan 8.250 nan 0.000 0.483 67 G N 3.025 111.741 108.800 -0.139 0.000 2.179 67 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 67 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 67 G C -0.008 174.863 174.900 -0.048 0.000 0.977 67 G CA 0.241 45.307 45.100 -0.057 0.000 0.641 67 G HN 0.713 nan 8.290 nan 0.000 0.533 68 E N 1.492 121.643 120.200 -0.081 0.000 2.442 68 E HA 0.372 4.722 4.350 -0.000 0.000 0.262 68 E C 0.937 177.563 176.600 0.044 0.000 1.004 68 E CA 1.091 57.477 56.400 -0.023 0.000 0.928 68 E CB 0.466 30.141 29.700 -0.042 0.000 0.937 68 E HN 0.543 nan 8.360 nan 0.000 0.446 69 T N -0.242 114.361 114.554 0.082 0.000 2.930 69 T HA 0.623 4.973 4.350 -0.000 0.000 0.290 69 T C -0.885 173.961 174.700 0.243 0.000 1.052 69 T CA -0.866 61.321 62.100 0.144 0.000 1.017 69 T CB 1.098 70.013 68.868 0.078 0.000 1.137 69 T HN 0.338 nan 8.240 nan 0.000 0.511 70 F N 0.472 120.503 119.950 0.136 0.000 2.547 70 F HA 0.665 5.192 4.527 -0.001 0.000 0.316 70 F C -1.059 174.857 175.800 0.195 0.000 1.121 70 F CA -0.868 57.221 58.000 0.149 0.000 0.911 70 F CB 1.931 41.019 39.000 0.147 0.000 1.179 70 F HN 0.777 nan 8.300 nan 0.000 0.443 71 E N 4.249 124.139 120.200 -0.516 0.000 2.238 71 E HA 0.719 5.068 4.350 -0.000 0.000 0.267 71 E C -1.577 174.677 176.600 -0.578 0.000 0.887 71 E CA -0.988 55.181 56.400 -0.385 0.000 0.769 71 E CB 2.948 32.510 29.700 -0.231 0.000 1.187 71 E HN 0.481 nan 8.360 nan 0.000 0.416 72 V N 0.926 120.644 119.914 -0.327 0.000 3.147 72 V HA 0.843 4.963 4.120 -0.000 0.000 0.306 72 V C -1.677 174.318 176.094 -0.164 0.000 1.209 72 V CA -0.591 61.560 62.300 -0.249 0.000 1.023 72 V CB 2.085 33.811 31.823 -0.162 0.000 1.059 72 V HN 0.796 nan 8.190 nan 0.000 0.435 73 A N 5.299 128.030 122.820 -0.148 0.000 2.343 73 A HA 0.890 5.210 4.320 -0.000 0.000 0.316 73 A C -1.304 176.190 177.584 -0.150 0.000 1.104 73 A CA -0.615 51.343 52.037 -0.131 0.000 0.768 73 A CB 1.204 20.142 19.000 -0.103 0.000 1.213 73 A HN 0.826 nan 8.150 nan 0.000 0.456 74 L N 2.207 123.319 121.223 -0.185 0.000 2.317 74 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 74 L C 0.938 177.741 176.870 -0.111 0.000 1.024 74 L CA -0.464 54.239 54.840 -0.229 0.000 0.810 74 L CB 1.993 43.740 42.059 -0.520 0.000 1.240 74 L HN 0.906 nan 8.230 nan 0.000 0.427 75 S N -0.013 115.664 115.700 -0.039 0.000 2.731 75 S HA 0.098 4.568 4.470 -0.000 0.000 0.244 75 S C 0.574 175.204 174.600 0.050 0.000 1.084 75 S CA -0.479 57.720 58.200 -0.001 0.000 0.877 75 S CB -0.052 63.145 63.200 -0.005 0.000 0.798 75 S HN 0.645 nan 8.310 nan 0.000 0.496 76 N N 3.107 121.868 118.700 0.102 0.000 2.458 76 N HA 0.098 4.838 4.740 -0.000 0.000 0.258 76 N C -0.547 175.075 175.510 0.186 0.000 1.219 76 N CA 0.312 53.431 53.050 0.115 0.000 0.902 76 N CB 0.530 39.066 38.487 0.083 0.000 1.076 76 N HN 0.378 nan 8.380 nan 0.000 0.455 77 K N 1.322 121.789 120.400 0.111 0.000 2.126 77 K HA 0.523 4.843 4.320 -0.000 0.000 0.257 77 K C 0.695 177.355 176.600 0.099 0.000 1.007 77 K CA -0.560 55.799 56.287 0.120 0.000 0.928 77 K CB 1.019 33.557 32.500 0.064 0.000 1.013 77 K HN 0.818 nan 8.250 nan 0.000 0.473 78 G N 0.770 109.640 108.800 0.116 0.000 2.347 78 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.341 78 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.341 78 G C -1.688 173.291 174.900 0.131 0.000 1.287 78 G CA -0.945 44.181 45.100 0.044 0.000 0.984 78 G HN 0.497 nan 8.290 nan 0.000 0.526 79 E N -0.470 119.754 120.200 0.041 0.000 2.191 79 E HA 0.560 4.910 4.350 -0.000 0.000 0.278 79 E C -1.436 175.214 176.600 0.083 0.000 0.972 79 E CA -0.503 55.970 56.400 0.122 0.000 0.804 79 E CB 1.832 31.561 29.700 0.048 0.000 1.110 79 E HN 0.373 nan 8.360 nan 0.000 0.394 80 Y N 0.553 120.915 120.300 0.103 0.000 2.331 80 Y HA 0.230 4.779 4.550 -0.001 0.000 0.334 80 Y C 0.070 176.128 175.900 0.264 0.000 0.960 80 Y CA -0.693 57.551 58.100 0.241 0.000 1.130 80 Y CB 1.987 40.660 38.460 0.356 0.000 1.164 80 Y HN 0.319 nan 8.280 nan 0.000 0.458 81 S N 4.832 120.727 115.700 0.324 0.000 2.525 81 S HA 0.704 5.174 4.470 -0.000 0.000 0.278 81 S C -0.797 173.894 174.600 0.151 0.000 1.234 81 S CA -0.578 57.697 58.200 0.124 0.000 1.058 81 S CB 0.119 63.362 63.200 0.072 0.000 0.983 81 S HN 0.508 nan 8.310 nan 0.000 0.495 82 F N 1.297 121.148 119.950 -0.165 0.000 2.640 82 F HA 0.906 5.434 4.527 0.001 0.000 0.324 82 F C -0.894 174.793 175.800 -0.188 0.000 1.077 82 F CA -1.459 56.255 58.000 -0.477 0.000 0.965 82 F CB 0.960 39.252 39.000 -1.180 0.000 1.351 82 F HN 0.611 nan 8.300 nan 0.000 0.487 83 Y N -0.765 119.551 120.300 0.027 0.000 2.705 83 Y HA 0.625 5.175 4.550 0.001 0.000 0.332 83 Y C -1.391 174.678 175.900 0.280 0.000 1.221 83 Y CA -2.388 55.812 58.100 0.168 0.000 1.059 83 Y CB 0.688 39.186 38.460 0.063 0.000 1.298 83 Y HN 1.045 nan 8.280 nan 0.000 0.459 84 C N 2.515 122.108 119.300 0.489 0.000 2.307 84 C HA 0.529 4.989 4.460 -0.000 0.000 0.340 84 C C 1.595 176.780 174.990 0.325 0.000 1.275 84 C CA 0.483 59.664 59.018 0.272 0.000 1.811 84 C CB -0.178 27.653 27.740 0.150 0.000 2.372 84 C HN 1.001 nan 8.230 nan 0.000 0.531 85 S N 5.768 121.603 115.700 0.224 0.000 2.355 85 S HA -0.052 4.418 4.470 -0.000 0.000 0.222 85 S C -0.583 174.056 174.600 0.065 0.000 1.031 85 S CA 1.619 59.971 58.200 0.253 0.000 0.993 85 S CB -1.491 61.826 63.200 0.194 0.000 0.859 85 S HN 0.847 nan 8.310 nan 0.000 0.453 86 P HA -0.043 nan 4.420 nan 0.000 0.223 86 P C 0.188 177.349 177.300 -0.231 0.000 1.151 86 P CA 1.285 64.250 63.100 -0.225 0.000 0.787 86 P CB -0.327 31.138 31.700 -0.392 0.000 0.788 87 H N -1.649 117.471 119.070 0.082 0.000 2.674 87 H HA 0.227 4.783 4.556 -0.000 0.000 0.274 87 H C 2.063 177.426 175.328 0.058 0.000 1.121 87 H CA -0.268 55.816 56.048 0.060 0.000 1.132 87 H CB 0.316 30.119 29.762 0.067 0.000 1.606 87 H HN 0.094 nan 8.280 nan 0.000 0.558 88 Q N 1.000 120.887 119.800 0.144 0.000 2.135 88 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 88 Q C 2.214 178.237 176.000 0.039 0.000 0.981 88 Q CA 1.649 57.505 55.803 0.087 0.000 0.856 88 Q CB -0.095 28.617 28.738 -0.043 0.000 0.902 88 Q HN 0.602 nan 8.270 nan 0.000 0.425 89 G N -0.242 108.578 108.800 0.033 0.000 2.484 89 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.218 89 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.218 89 G C 1.337 176.255 174.900 0.030 0.000 1.130 89 G CA 0.536 45.645 45.100 0.015 0.000 0.784 89 G HN 0.451 nan 8.290 nan 0.000 0.543 90 A N -0.174 122.681 122.820 0.058 0.000 2.172 90 A HA 0.408 4.728 4.320 -0.000 0.000 0.216 90 A C 2.068 179.670 177.584 0.030 0.000 1.154 90 A CA 1.573 53.634 52.037 0.040 0.000 0.701 90 A CB -0.440 18.586 19.000 0.044 0.000 0.789 90 A HN 1.562 nan 8.150 nan 0.000 0.465 91 G N -2.061 106.765 108.800 0.044 0.000 2.144 91 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.218 91 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.218 91 G C 0.255 175.199 174.900 0.073 0.000 0.988 91 G CA 0.198 45.324 45.100 0.043 0.000 0.659 91 G HN 0.585 nan 8.290 nan 0.000 0.522 92 M N 1.757 121.414 119.600 0.094 0.000 3.042 92 M HA 0.488 4.968 4.480 -0.000 0.000 0.283 92 M C 0.507 177.002 176.300 0.325 0.000 1.473 92 M CA -0.169 55.200 55.300 0.114 0.000 1.583 92 M CB -0.114 32.480 32.600 -0.011 0.000 1.221 92 M HN 0.575 nan 8.290 nan 0.000 0.518 93 V N 0.901 121.008 119.914 0.322 0.000 3.102 93 V HA 1.120 5.240 4.120 -0.000 0.000 0.312 93 V C -0.291 175.756 176.094 -0.078 0.000 1.135 93 V CA -0.484 61.918 62.300 0.170 0.000 1.022 93 V CB 1.590 33.442 31.823 0.049 0.000 1.056 93 V HN 0.645 nan 8.190 nan 0.000 0.436 94 G N 0.706 109.046 108.800 -0.767 0.000 2.649 94 G HA2 0.707 4.667 3.960 -0.000 0.000 0.290 94 G HA3 0.707 4.667 3.960 -0.000 0.000 0.290 94 G C -1.876 172.320 174.900 -1.174 0.000 1.426 94 G CA -0.907 43.502 45.100 -1.152 0.000 0.794 94 G HN 0.987 nan 8.290 nan 0.000 0.483 95 K N -0.496 119.508 120.400 -0.660 0.000 2.535 95 K HA 0.601 4.921 4.320 -0.000 0.000 0.251 95 K C -1.790 174.678 176.600 -0.221 0.000 0.942 95 K CA -0.662 55.439 56.287 -0.309 0.000 0.798 95 K CB 2.765 35.162 32.500 -0.171 0.000 1.267 95 K HN 0.601 nan 8.250 nan 0.000 0.434 96 V N 3.171 123.040 119.914 -0.074 0.000 2.555 96 V HA 0.604 4.724 4.120 -0.000 0.000 0.302 96 V C -1.151 174.938 176.094 -0.007 0.000 1.038 96 V CA -0.110 62.017 62.300 -0.288 0.000 0.887 96 V CB 2.046 33.585 31.823 -0.474 0.000 0.991 96 V HN 0.873 nan 8.190 nan 0.000 0.434 97 T N 5.923 120.448 114.554 -0.047 0.000 2.771 97 T HA 0.510 4.860 4.350 -0.000 0.000 0.281 97 T C -0.456 174.268 174.700 0.040 0.000 0.982 97 T CA -0.293 61.840 62.100 0.056 0.000 0.978 97 T CB 1.366 70.255 68.868 0.035 0.000 0.930 97 T HN 0.533 nan 8.240 nan 0.000 0.447 98 V N 5.861 125.838 119.914 0.106 0.000 2.364 98 V HA 0.441 4.560 4.120 -0.000 0.000 0.272 98 V C 0.062 176.199 176.094 0.072 0.000 1.036 98 V CA -0.802 61.539 62.300 0.069 0.000 0.880 98 V CB 0.165 32.035 31.823 0.080 0.000 0.991 98 V HN 0.980 nan 8.190 nan 0.000 0.460 99 N N 0.000 118.726 118.700 0.044 0.000 1.763 99 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 99 N CA 0.000 53.072 53.050 0.036 0.000 0.885 99 N CB 0.000 38.507 38.487 0.033 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667