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 1pzk_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.704 174.700 0.006 0.000 1.109 1 T CA 0.000 62.105 62.100 0.009 0.000 1.349 1 T CB 0.000 68.876 68.868 0.013 0.000 0.612 2 P HA 0.313 nan 4.420 nan 0.000 0.268 2 P C 0.572 177.874 177.300 0.003 0.000 1.205 2 P CA -0.314 62.790 63.100 0.007 0.000 0.771 2 P CB 0.567 32.278 31.700 0.018 0.000 0.858 3 Q N 1.112 120.911 119.800 -0.002 0.000 2.331 3 Q HA 0.021 4.361 4.340 -0.001 0.000 0.203 3 Q C 0.202 176.199 176.000 -0.006 0.000 0.944 3 Q CA 0.946 56.747 55.803 -0.004 0.000 0.892 3 Q CB -0.107 28.627 28.738 -0.006 0.000 0.983 3 Q HN 0.740 nan 8.270 nan 0.000 0.482 4 N N -2.291 116.404 118.700 -0.007 0.000 3.046 4 N HA 0.090 4.829 4.740 -0.001 0.000 0.243 4 N C -0.006 175.495 175.510 -0.016 0.000 1.452 4 N CA -0.582 52.461 53.050 -0.012 0.000 0.882 4 N CB 0.078 38.556 38.487 -0.015 0.000 1.425 4 N HN -0.113 nan 8.380 nan 0.000 0.517 5 I N -0.429 120.126 120.570 -0.025 0.000 2.361 5 I HA -0.213 3.956 4.170 -0.001 0.000 0.251 5 I C 1.014 177.108 176.117 -0.039 0.000 1.133 5 I CA 1.592 62.870 61.300 -0.037 0.000 1.413 5 I CB -0.090 37.880 38.000 -0.050 0.000 1.073 5 I HN 0.723 nan 8.210 nan 0.000 0.424 6 T N 0.548 115.081 114.554 -0.035 0.000 2.737 6 T HA -0.149 4.201 4.350 -0.001 0.000 0.265 6 T C 1.430 176.114 174.700 -0.027 0.000 1.038 6 T CA 1.639 63.718 62.100 -0.037 0.000 1.144 6 T CB -0.273 68.575 68.868 -0.034 0.000 0.866 6 T HN 0.393 nan 8.240 nan 0.000 0.434 7 D N 1.054 121.443 120.400 -0.019 0.000 2.144 7 D HA -0.017 4.622 4.640 -0.001 0.000 0.199 7 D C 2.056 178.358 176.300 0.002 0.000 0.984 7 D CA 0.484 54.476 54.000 -0.014 0.000 0.834 7 D CB -0.509 40.283 40.800 -0.012 0.000 0.955 7 D HN 0.250 nan 8.370 nan 0.000 0.465 8 L N 0.164 121.396 121.223 0.017 0.000 2.017 8 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 8 L C 2.466 179.409 176.870 0.123 0.000 1.073 8 L CA 1.346 56.227 54.840 0.068 0.000 0.745 8 L CB -0.249 41.838 42.059 0.047 0.000 0.894 8 L HN 0.105 nan 8.230 nan 0.000 0.432 9 c N -0.046 118.573 118.600 0.033 0.000 2.413 9 c HA -0.115 4.455 4.570 -0.001 0.000 0.277 9 c C 2.947 177.072 174.090 0.058 0.000 1.265 9 c CA 0.843 57.173 56.329 0.002 0.000 1.752 9 c CB -1.100 41.361 42.510 -0.082 0.000 1.998 9 c HN 0.681 nan 8.230 nan 0.000 0.489 10 A N -0.429 122.399 122.820 0.013 0.000 2.168 10 A HA -0.058 4.261 4.320 -0.001 0.000 0.215 10 A C 1.905 179.448 177.584 -0.068 0.000 1.152 10 A CA 1.013 53.033 52.037 -0.029 0.000 0.716 10 A CB -0.536 18.439 19.000 -0.042 0.000 0.794 10 A HN 0.790 nan 8.150 nan 0.000 0.465 11 E N -1.507 118.655 120.200 -0.062 0.000 2.482 11 E HA -0.023 4.326 4.350 -0.001 0.000 0.196 11 E C -0.768 175.531 176.600 -0.502 0.000 1.047 11 E CA 0.287 56.521 56.400 -0.277 0.000 0.869 11 E CB 0.001 29.489 29.700 -0.354 0.000 0.836 11 E HN 0.775 nan 8.360 nan 0.000 0.520 12 Y N -0.676 119.579 120.300 -0.076 0.000 2.509 12 Y HA 0.300 4.853 4.550 0.004 0.000 0.341 12 Y C 0.166 176.019 175.900 -0.079 0.000 1.038 12 Y CA -1.079 57.023 58.100 0.003 0.000 1.089 12 Y CB 1.018 39.544 38.460 0.109 0.000 1.241 12 Y HN -0.102 nan 8.280 nan 0.000 0.468 13 H N -0.019 119.215 119.070 0.272 0.000 2.546 13 H HA 0.245 4.800 4.556 -0.002 0.000 0.365 13 H C -0.084 175.407 175.328 0.271 0.000 1.220 13 H CA -0.119 56.050 56.048 0.200 0.000 1.386 13 H CB 0.301 30.150 29.762 0.144 0.000 1.510 13 H HN 0.675 nan 8.280 nan 0.000 0.591 14 N N -1.096 117.793 118.700 0.316 0.000 2.747 14 N HA -0.193 4.547 4.740 -0.001 0.000 0.249 14 N C -0.953 174.680 175.510 0.205 0.000 1.107 14 N CA 0.817 54.022 53.050 0.258 0.000 0.707 14 N CB -0.897 37.778 38.487 0.314 0.000 1.054 14 N HN 0.745 nan 8.380 nan 0.000 0.555 15 T N -2.343 112.258 114.554 0.080 0.000 2.924 15 T HA 0.662 5.012 4.350 -0.001 0.000 0.291 15 T C -0.514 174.149 174.700 -0.061 0.000 1.045 15 T CA -0.855 61.201 62.100 -0.073 0.000 1.015 15 T CB 2.742 71.492 68.868 -0.198 0.000 1.103 15 T HN 0.282 nan 8.240 nan 0.000 0.496 16 Q N 0.720 120.470 119.800 -0.084 0.000 2.482 16 Q HA 0.567 4.907 4.340 -0.001 0.000 0.286 16 Q C -1.650 174.298 176.000 -0.088 0.000 1.007 16 Q CA -1.232 54.521 55.803 -0.083 0.000 0.801 16 Q CB 1.588 30.272 28.738 -0.091 0.000 1.455 16 Q HN 0.564 nan 8.270 nan 0.000 0.398 17 I N 2.337 122.838 120.570 -0.115 0.000 2.365 17 I HA 0.309 4.479 4.170 -0.001 0.000 0.291 17 I C -0.171 175.844 176.117 -0.169 0.000 1.004 17 I CA -0.323 60.916 61.300 -0.101 0.000 1.311 17 I CB 0.843 38.792 38.000 -0.085 0.000 1.401 17 I HN 0.633 nan 8.210 nan 0.000 0.491 18 H N 4.453 123.486 119.070 -0.062 0.000 2.476 18 H HA 0.330 4.886 4.556 -0.001 0.000 0.328 18 H C -0.451 174.797 175.328 -0.134 0.000 1.073 18 H CA -0.373 55.637 56.048 -0.062 0.000 1.229 18 H CB 1.776 31.509 29.762 -0.050 0.000 1.432 18 H HN 0.408 nan 8.280 nan 0.000 0.477 19 T N 5.106 119.654 114.554 -0.010 0.000 2.756 19 T HA 0.230 4.580 4.350 -0.001 0.000 0.290 19 T C 1.453 176.100 174.700 -0.089 0.000 0.985 19 T CA -0.436 61.629 62.100 -0.060 0.000 0.955 19 T CB 0.813 69.653 68.868 -0.046 0.000 0.930 19 T HN 0.413 nan 8.240 nan 0.000 0.451 20 L N 2.223 123.346 121.223 -0.167 0.000 2.433 20 L HA 0.274 4.614 4.340 -0.001 0.000 0.200 20 L C 0.830 177.633 176.870 -0.112 0.000 1.059 20 L CA -0.241 54.454 54.840 -0.242 0.000 0.835 20 L CB -0.093 41.599 42.059 -0.611 0.000 1.076 20 L HN 0.541 nan 8.230 nan 0.000 0.481 21 N N 1.973 120.629 118.700 -0.073 0.000 2.707 21 N HA -0.213 4.527 4.740 -0.001 0.000 0.253 21 N C -0.738 174.788 175.510 0.026 0.000 0.998 21 N CA 1.153 54.194 53.050 -0.015 0.000 0.751 21 N CB -0.987 37.493 38.487 -0.013 0.000 0.920 21 N HN 0.421 nan 8.380 nan 0.000 0.539 22 D N -0.546 119.894 120.400 0.066 0.000 2.623 22 D HA 0.241 4.880 4.640 -0.001 0.000 0.241 22 D C -0.717 175.755 176.300 0.287 0.000 1.241 22 D CA -0.683 53.414 54.000 0.163 0.000 0.788 22 D CB 1.121 42.041 40.800 0.200 0.000 1.413 22 D HN 0.184 nan 8.370 nan 0.000 0.429 23 K N 1.183 121.731 120.400 0.245 0.000 2.219 23 K HA 0.431 4.750 4.320 -0.001 0.000 0.258 23 K C 0.166 176.924 176.600 0.264 0.000 1.008 23 K CA -0.530 55.887 56.287 0.218 0.000 0.928 23 K CB 0.767 33.326 32.500 0.098 0.000 0.983 23 K HN 0.367 nan 8.250 nan 0.000 0.484 24 I N 2.454 123.089 120.570 0.108 0.000 2.618 24 I HA -0.060 4.109 4.170 -0.001 0.000 0.284 24 I C 0.863 177.048 176.117 0.114 0.000 1.146 24 I CA -0.137 61.073 61.300 -0.150 0.000 1.425 24 I CB 0.216 38.197 38.000 -0.032 0.000 1.383 24 I HN 0.693 nan 8.210 nan 0.000 0.562 25 F N 5.345 125.239 119.950 -0.093 0.000 2.270 25 F HA 0.015 4.542 4.527 -0.001 0.000 0.295 25 F C 1.226 177.098 175.800 0.121 0.000 1.087 25 F CA 0.495 58.530 58.000 0.058 0.000 1.365 25 F CB 0.354 39.370 39.000 0.027 0.000 1.056 25 F HN 0.526 nan 8.300 nan 0.000 0.506 26 S N -1.303 114.400 115.700 0.006 0.000 2.546 26 S HA 0.430 4.900 4.470 -0.001 0.000 0.274 26 S C -1.609 172.804 174.600 -0.313 0.000 1.121 26 S CA -0.589 57.476 58.200 -0.225 0.000 0.887 26 S CB 1.660 64.806 63.200 -0.090 0.000 1.094 26 S HN 0.234 nan 8.310 nan 0.000 0.474 27 Y N 1.117 121.007 120.300 -0.684 0.000 2.373 27 Y HA 0.660 5.209 4.550 -0.001 0.000 0.336 27 Y C -0.991 174.710 175.900 -0.332 0.000 0.979 27 Y CA -0.133 57.654 58.100 -0.521 0.000 1.080 27 Y CB 2.189 40.206 38.460 -0.738 0.000 1.190 27 Y HN 0.886 nan 8.280 nan 0.000 0.446 28 T N 6.213 120.278 114.554 -0.814 0.000 2.861 28 T HA 0.381 4.731 4.350 -0.001 0.000 0.287 28 T C -1.572 172.713 174.700 -0.691 0.000 1.003 28 T CA -0.811 60.959 62.100 -0.549 0.000 0.977 28 T CB 1.592 70.278 68.868 -0.303 0.000 0.996 28 T HN 0.700 nan 8.240 nan 0.000 0.448 29 E N 1.389 121.359 120.200 -0.383 0.000 2.292 29 E HA 0.601 4.951 4.350 -0.001 0.000 0.272 29 E C -1.463 175.078 176.600 -0.099 0.000 0.881 29 E CA -0.656 55.609 56.400 -0.225 0.000 0.754 29 E CB 1.771 31.437 29.700 -0.056 0.000 1.201 29 E HN 0.512 nan 8.360 nan 0.000 0.425 30 S N 3.407 119.066 115.700 -0.068 0.000 2.521 30 S HA 0.381 4.851 4.470 -0.001 0.000 0.295 30 S C -0.061 174.530 174.600 -0.015 0.000 1.098 30 S CA -0.740 57.437 58.200 -0.039 0.000 0.999 30 S CB 0.985 64.160 63.200 -0.042 0.000 1.034 30 S HN 0.562 nan 8.310 nan 0.000 0.483 31 L N 2.938 124.156 121.223 -0.008 0.000 2.728 31 L HA 0.722 5.061 4.340 -0.001 0.000 0.238 31 L C 0.758 177.626 176.870 -0.002 0.000 1.143 31 L CA -0.217 54.623 54.840 0.000 0.000 0.937 31 L CB -0.544 41.518 42.059 0.005 0.000 1.225 31 L HN 0.570 nan 8.230 nan 0.000 0.507 32 A N 0.873 123.689 122.820 -0.007 0.000 2.462 32 A HA 0.556 4.875 4.320 -0.001 0.000 0.243 32 A C 0.971 178.552 177.584 -0.005 0.000 1.076 32 A CA 0.209 52.242 52.037 -0.007 0.000 0.773 32 A CB -0.341 18.652 19.000 -0.011 0.000 1.010 32 A HN 0.440 nan 8.150 nan 0.000 0.493 33 G N 1.035 109.833 108.800 -0.003 0.000 2.313 33 G HA2 0.396 4.355 3.960 -0.001 0.000 0.250 33 G HA3 0.396 4.355 3.960 -0.001 0.000 0.250 33 G C 0.508 175.406 174.900 -0.004 0.000 1.281 33 G CA 0.126 45.225 45.100 -0.002 0.000 0.917 33 G HN 0.932 nan 8.290 nan 0.000 0.501 34 K N 0.688 121.087 120.400 -0.002 0.000 3.547 34 K HA -0.147 4.172 4.320 -0.001 0.000 0.309 34 K C 0.666 177.263 176.600 -0.004 0.000 1.324 34 K CA 1.076 57.361 56.287 -0.004 0.000 0.988 34 K CB -0.937 31.558 32.500 -0.007 0.000 1.261 34 K HN 0.598 nan 8.250 nan 0.000 0.444 35 R N 1.000 121.497 120.500 -0.004 0.000 2.734 35 R HA 0.133 4.473 4.340 -0.001 0.000 0.395 35 R C -0.723 175.574 176.300 -0.005 0.000 1.096 35 R CA -0.237 55.859 56.100 -0.006 0.000 1.071 35 R CB 0.460 30.752 30.300 -0.012 0.000 1.348 35 R HN 0.154 nan 8.270 nan 0.000 0.600 36 E N 2.412 122.614 120.200 0.004 0.000 1.814 36 E HA 0.192 4.541 4.350 -0.001 0.000 0.264 36 E C 0.554 177.162 176.600 0.014 0.000 1.179 36 E CA 0.120 56.525 56.400 0.008 0.000 0.972 36 E CB 0.350 30.059 29.700 0.015 0.000 1.077 36 E HN 0.289 nan 8.360 nan 0.000 0.417 37 M N -0.621 118.979 119.600 -0.001 0.000 2.721 37 M HA 0.867 5.347 4.480 -0.001 0.000 0.271 37 M C -1.534 174.741 176.300 -0.042 0.000 1.259 37 M CA -1.268 54.031 55.300 -0.001 0.000 0.835 37 M CB 1.868 34.469 32.600 0.000 0.000 1.689 37 M HN 0.153 nan 8.290 nan 0.000 0.470 38 A N 1.395 124.187 122.820 -0.048 0.000 2.401 38 A HA 0.937 5.257 4.320 -0.001 0.000 0.310 38 A C -1.299 176.208 177.584 -0.129 0.000 1.075 38 A CA -0.808 51.134 52.037 -0.158 0.000 0.746 38 A CB 1.429 20.356 19.000 -0.120 0.000 1.277 38 A HN 0.829 nan 8.150 nan 0.000 0.425 39 I N 2.130 122.562 120.570 -0.230 0.000 2.582 39 I HA 0.505 4.675 4.170 -0.001 0.000 0.292 39 I C -0.608 175.408 176.117 -0.169 0.000 1.066 39 I CA -0.553 60.668 61.300 -0.131 0.000 1.053 39 I CB 1.992 39.921 38.000 -0.120 0.000 1.241 39 I HN 0.726 nan 8.210 nan 0.000 0.421 40 I N 2.000 122.553 120.570 -0.029 0.000 2.785 40 I HA 0.827 4.997 4.170 -0.001 0.000 0.302 40 I C -0.345 175.778 176.117 0.011 0.000 1.069 40 I CA -0.391 60.888 61.300 -0.035 0.000 1.045 40 I CB 2.382 40.386 38.000 0.007 0.000 1.236 40 I HN 0.591 nan 8.210 nan 0.000 0.429 41 T N 0.601 115.118 114.554 -0.063 0.000 2.916 41 T HA 0.693 5.042 4.350 -0.001 0.000 0.292 41 T C -0.820 173.781 174.700 -0.165 0.000 1.055 41 T CA -0.521 61.584 62.100 0.008 0.000 1.009 41 T CB 1.669 70.582 68.868 0.075 0.000 1.118 41 T HN 0.461 nan 8.240 nan 0.000 0.497 42 F N 0.545 120.610 119.950 0.191 0.000 2.509 42 F HA 0.621 5.147 4.527 -0.000 0.000 0.334 42 F C 1.716 177.522 175.800 0.009 0.000 1.060 42 F CA -1.289 56.818 58.000 0.178 0.000 0.997 42 F CB 1.545 40.643 39.000 0.163 0.000 1.271 42 F HN 0.631 nan 8.300 nan 0.000 0.488 43 K N 1.366 121.840 120.400 0.124 0.000 2.103 43 K HA -0.225 4.095 4.320 -0.001 0.000 0.207 43 K C 1.231 177.675 176.600 -0.261 0.000 1.048 43 K CA 2.272 58.381 56.287 -0.297 0.000 0.930 43 K CB -0.518 31.931 32.500 -0.084 0.000 0.716 43 K HN 0.708 nan 8.250 nan 0.000 0.444 44 N N -1.606 117.060 118.700 -0.056 0.000 2.520 44 N HA 0.012 4.751 4.740 -0.001 0.000 0.185 44 N C 1.183 176.654 175.510 -0.065 0.000 1.068 44 N CA 1.013 54.034 53.050 -0.049 0.000 0.911 44 N CB 0.131 38.626 38.487 0.014 0.000 0.961 44 N HN 0.322 nan 8.380 nan 0.000 0.446 45 G N -1.134 107.628 108.800 -0.064 0.000 2.231 45 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.206 45 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.206 45 G C 0.239 175.107 174.900 -0.053 0.000 0.996 45 G CA -0.201 44.856 45.100 -0.071 0.000 0.645 45 G HN 0.711 nan 8.290 nan 0.000 0.498 46 A N 0.596 123.407 122.820 -0.015 0.000 2.540 46 A HA 0.569 4.888 4.320 -0.001 0.000 0.239 46 A C 0.579 178.036 177.584 -0.213 0.000 1.061 46 A CA 1.694 53.645 52.037 -0.145 0.000 0.758 46 A CB 0.178 19.150 19.000 -0.047 0.000 0.991 46 A HN 0.880 nan 8.150 nan 0.000 0.502 47 T N 2.235 116.429 114.554 -0.599 0.000 2.861 47 T HA 0.682 5.031 4.350 -0.001 0.000 0.287 47 T C -0.983 173.206 174.700 -0.852 0.000 1.003 47 T CA 0.024 61.846 62.100 -0.464 0.000 0.977 47 T CB 0.650 69.364 68.868 -0.257 0.000 0.996 47 T HN 0.395 nan 8.240 nan 0.000 0.448 48 F N 1.459 121.421 119.950 0.020 0.000 2.588 48 F HA 0.534 5.061 4.527 -0.000 0.000 0.310 48 F C -0.025 175.802 175.800 0.044 0.000 1.082 48 F CA -1.130 56.900 58.000 0.048 0.000 0.929 48 F CB 2.095 41.147 39.000 0.088 0.000 1.254 48 F HN 0.488 nan 8.300 nan 0.000 0.455 49 Q N 0.400 120.348 119.800 0.248 0.000 2.348 49 Q HA 0.817 5.157 4.340 -0.001 0.000 0.271 49 Q C -1.819 174.288 176.000 0.178 0.000 1.067 49 Q CA -1.148 54.748 55.803 0.156 0.000 0.839 49 Q CB 2.518 31.322 28.738 0.109 0.000 1.354 49 Q HN 0.438 nan 8.270 nan 0.000 0.447 50 V N 2.347 122.336 119.914 0.125 0.000 2.348 50 V HA 0.151 4.271 4.120 -0.001 0.000 0.270 50 V C 0.051 176.215 176.094 0.117 0.000 1.037 50 V CA -0.463 61.915 62.300 0.129 0.000 0.872 50 V CB 0.638 32.521 31.823 0.101 0.000 1.002 50 V HN 0.776 nan 8.190 nan 0.000 0.464 51 E N 2.700 122.993 120.200 0.155 0.000 2.415 51 E HA 0.138 4.488 4.350 -0.001 0.000 0.262 51 E C -0.277 176.406 176.600 0.138 0.000 1.038 51 E CA -0.379 56.105 56.400 0.140 0.000 0.921 51 E CB 1.012 30.812 29.700 0.167 0.000 0.950 51 E HN 0.481 nan 8.360 nan 0.000 0.438 52 V N 4.562 124.528 119.914 0.087 0.000 2.617 52 V HA -0.027 4.093 4.120 -0.001 0.000 0.304 52 V C -1.974 174.198 176.094 0.130 0.000 1.040 52 V CA -0.959 61.387 62.300 0.075 0.000 1.149 52 V CB -0.089 31.751 31.823 0.028 0.000 0.914 52 V HN 0.612 nan 8.190 nan 0.000 0.487 53 P HA 0.307 nan 4.420 nan 0.000 0.264 53 P C 0.247 177.606 177.300 0.098 0.000 1.193 53 P CA 0.605 63.866 63.100 0.268 0.000 0.763 53 P CB 0.603 32.399 31.700 0.159 0.000 0.810 54 G N 0.499 109.280 108.800 -0.031 0.000 2.827 54 G HA2 0.293 4.252 3.960 -0.001 0.000 0.296 54 G HA3 0.293 4.252 3.960 -0.001 0.000 0.296 54 G C 0.636 175.436 174.900 -0.165 0.000 1.362 54 G CA -0.410 44.596 45.100 -0.157 0.000 0.809 54 G HN 0.219 nan 8.290 nan 0.000 0.522 55 S N 0.264 115.878 115.700 -0.142 0.000 2.442 55 S HA -0.141 4.329 4.470 -0.001 0.000 0.236 55 S C 2.369 176.897 174.600 -0.120 0.000 1.007 55 S CA 1.765 59.907 58.200 -0.097 0.000 0.965 55 S CB -0.117 63.036 63.200 -0.077 0.000 0.773 55 S HN 0.680 nan 8.310 nan 0.000 0.504 56 Q N 1.327 120.988 119.800 -0.231 0.000 2.297 56 Q HA -0.055 4.284 4.340 -0.001 0.000 0.204 56 Q C -0.268 175.669 176.000 -0.104 0.000 0.962 56 Q CA 0.958 56.630 55.803 -0.218 0.000 0.879 56 Q CB -0.581 27.954 28.738 -0.339 0.000 0.947 56 Q HN 0.648 nan 8.270 nan 0.000 0.462 57 H N 1.549 120.573 119.070 -0.077 0.000 2.580 57 H HA 0.380 4.936 4.556 -0.001 0.000 0.322 57 H C 0.378 175.695 175.328 -0.019 0.000 1.082 57 H CA -0.775 55.241 56.048 -0.053 0.000 1.383 57 H CB 1.047 30.783 29.762 -0.043 0.000 1.450 57 H HN 0.275 nan 8.280 nan 0.000 0.505 58 I N -0.714 119.931 120.570 0.124 0.000 2.886 58 I HA 0.125 4.294 4.170 -0.001 0.000 0.299 58 I C 0.911 177.065 176.117 0.062 0.000 1.044 58 I CA -0.520 60.827 61.300 0.077 0.000 1.310 58 I CB 1.032 39.075 38.000 0.071 0.000 1.441 58 I HN 0.553 nan 8.210 nan 0.000 0.578 59 D N 1.587 122.015 120.400 0.046 0.000 2.149 59 D HA -0.209 4.431 4.640 -0.001 0.000 0.198 59 D C 2.096 178.413 176.300 0.027 0.000 0.990 59 D CA 2.069 56.091 54.000 0.035 0.000 0.839 59 D CB 0.160 40.978 40.800 0.029 0.000 0.948 59 D HN 0.773 nan 8.370 nan 0.000 0.460 60 S N -0.725 114.993 115.700 0.030 0.000 2.442 60 S HA -0.189 4.281 4.470 -0.001 0.000 0.236 60 S C 1.810 176.418 174.600 0.014 0.000 1.007 60 S CA 0.656 58.871 58.200 0.026 0.000 0.965 60 S CB -0.410 62.812 63.200 0.036 0.000 0.773 60 S HN 0.383 nan 8.310 nan 0.000 0.504 61 Q N 0.482 120.285 119.800 0.004 0.000 2.378 61 Q HA 0.085 4.425 4.340 -0.001 0.000 0.205 61 Q C 1.746 177.707 176.000 -0.066 0.000 0.954 61 Q CA 0.512 56.290 55.803 -0.041 0.000 0.901 61 Q CB -0.012 28.666 28.738 -0.100 0.000 0.981 61 Q HN 0.395 nan 8.270 nan 0.000 0.483 62 K N 1.228 121.608 120.400 -0.032 0.000 2.057 62 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 62 K C 1.749 178.339 176.600 -0.015 0.000 1.049 62 K CA 1.212 57.484 56.287 -0.024 0.000 0.931 62 K CB -0.106 32.398 32.500 0.007 0.000 0.714 62 K HN 0.152 nan 8.250 nan 0.000 0.440 63 K N 0.449 120.846 120.400 -0.005 0.000 2.148 63 K HA -0.005 4.315 4.320 -0.001 0.000 0.204 63 K C 2.126 178.725 176.600 -0.002 0.000 1.050 63 K CA 1.005 57.292 56.287 0.001 0.000 0.942 63 K CB -0.062 32.441 32.500 0.006 0.000 0.724 63 K HN 0.106 nan 8.250 nan 0.000 0.446 64 A N 1.235 124.049 122.820 -0.009 0.000 1.969 64 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 64 A C 2.029 179.607 177.584 -0.010 0.000 1.169 64 A CA 1.047 53.080 52.037 -0.006 0.000 0.635 64 A CB -0.457 18.540 19.000 -0.005 0.000 0.810 64 A HN 0.154 nan 8.150 nan 0.000 0.445 65 I N -0.197 120.353 120.570 -0.034 0.000 2.226 65 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 65 I C 2.397 178.519 176.117 0.008 0.000 1.100 65 I CA 1.265 62.548 61.300 -0.028 0.000 1.374 65 I CB -0.286 37.667 38.000 -0.078 0.000 1.057 65 I HN 0.271 nan 8.210 nan 0.000 0.413 66 E N 0.524 120.729 120.200 0.009 0.000 2.072 66 E HA -0.232 4.118 4.350 -0.001 0.000 0.191 66 E C 2.145 178.760 176.600 0.026 0.000 0.985 66 E CA 0.966 57.379 56.400 0.022 0.000 0.801 66 E CB -0.429 29.282 29.700 0.018 0.000 0.750 66 E HN 0.446 nan 8.360 nan 0.000 0.452 67 R N 0.288 120.799 120.500 0.018 0.000 2.081 67 R HA -0.139 4.201 4.340 -0.001 0.000 0.235 67 R C 2.325 178.641 176.300 0.027 0.000 1.131 67 R CA 1.660 57.771 56.100 0.018 0.000 0.960 67 R CB -0.209 30.098 30.300 0.012 0.000 0.856 67 R HN 0.070 nan 8.270 nan 0.000 0.436 68 M N 1.303 120.922 119.600 0.031 0.000 2.108 68 M HA -0.148 4.332 4.480 -0.001 0.000 0.261 68 M C 1.680 178.023 176.300 0.070 0.000 1.066 68 M CA 1.877 57.203 55.300 0.044 0.000 1.107 68 M CB -0.041 32.586 32.600 0.046 0.000 1.356 68 M HN 0.025 nan 8.290 nan 0.000 0.406 69 K N -0.207 120.242 120.400 0.081 0.000 2.097 69 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 69 K C 1.585 178.247 176.600 0.103 0.000 1.049 69 K CA 1.475 57.839 56.287 0.129 0.000 0.933 69 K CB -0.350 32.225 32.500 0.124 0.000 0.717 69 K HN 0.400 nan 8.250 nan 0.000 0.442 70 D N 0.135 120.567 120.400 0.053 0.000 2.117 70 D HA -0.119 4.521 4.640 -0.001 0.000 0.197 70 D C 1.853 178.152 176.300 -0.001 0.000 0.987 70 D CA 1.327 55.337 54.000 0.017 0.000 0.829 70 D CB -0.448 40.359 40.800 0.011 0.000 0.961 70 D HN 0.111 nan 8.370 nan 0.000 0.460 71 T N 1.201 115.766 114.554 0.018 0.000 2.746 71 T HA -0.063 4.287 4.350 -0.001 0.000 0.267 71 T C 2.214 176.926 174.700 0.020 0.000 1.039 71 T CA 0.582 62.691 62.100 0.015 0.000 1.142 71 T CB -0.257 68.626 68.868 0.024 0.000 0.866 71 T HN 0.118 nan 8.240 nan 0.000 0.444 72 L N 0.465 121.722 121.223 0.057 0.000 2.046 72 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 72 L C 2.848 179.687 176.870 -0.052 0.000 1.077 72 L CA 1.327 56.223 54.840 0.093 0.000 0.747 72 L CB -0.528 41.670 42.059 0.232 0.000 0.896 72 L HN 0.169 nan 8.230 nan 0.000 0.432 73 R N 0.473 120.820 120.500 -0.255 0.000 2.070 73 R HA -0.210 4.129 4.340 -0.001 0.000 0.233 73 R C 2.321 178.480 176.300 -0.235 0.000 1.137 73 R CA 1.803 57.541 56.100 -0.605 0.000 0.945 73 R CB -0.277 29.704 30.300 -0.530 0.000 0.845 73 R HN 0.194 nan 8.270 nan 0.000 0.430 74 I N 1.003 121.499 120.570 -0.123 0.000 2.439 74 I HA -0.080 4.090 4.170 -0.001 0.000 0.251 74 I C 2.059 178.144 176.117 -0.053 0.000 1.139 74 I CA 1.357 62.611 61.300 -0.075 0.000 1.438 74 I CB -0.256 37.713 38.000 -0.052 0.000 1.085 74 I HN 0.297 nan 8.210 nan 0.000 0.427 75 A N -0.320 122.486 122.820 -0.024 0.000 1.902 75 A HA -0.296 4.023 4.320 -0.001 0.000 0.217 75 A C 2.382 179.962 177.584 -0.006 0.000 1.181 75 A CA 2.007 54.045 52.037 0.001 0.000 0.623 75 A CB -1.330 17.695 19.000 0.041 0.000 0.818 75 A HN 0.606 nan 8.150 nan 0.000 0.443 76 Y N 0.538 120.778 120.300 -0.101 0.000 2.145 76 Y HA -0.155 4.395 4.550 -0.001 0.000 0.286 76 Y C 1.915 177.754 175.900 -0.102 0.000 1.145 76 Y CA 1.967 60.005 58.100 -0.104 0.000 1.148 76 Y CB -0.344 38.033 38.460 -0.139 0.000 0.981 76 Y HN 0.200 nan 8.280 nan 0.000 0.507 77 L N -0.312 120.775 121.223 -0.227 0.000 2.201 77 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 77 L C 2.216 178.946 176.870 -0.233 0.000 1.105 77 L CA 1.744 56.425 54.840 -0.265 0.000 0.775 77 L CB -0.804 41.194 42.059 -0.102 0.000 0.913 77 L HN 0.406 nan 8.230 nan 0.000 0.440 78 T N -4.492 109.962 114.554 -0.166 0.000 3.107 78 T HA 0.073 4.422 4.350 -0.001 0.000 0.249 78 T C 0.627 175.255 174.700 -0.120 0.000 1.096 78 T CA -0.190 61.839 62.100 -0.118 0.000 1.012 78 T CB -0.058 68.767 68.868 -0.071 0.000 0.977 78 T HN 0.372 nan 8.240 nan 0.000 0.527 79 E N 0.344 120.440 120.200 -0.172 0.000 2.476 79 E HA -0.177 4.173 4.350 -0.001 0.000 0.251 79 E C 0.235 176.806 176.600 -0.047 0.000 1.130 79 E CA 0.045 56.366 56.400 -0.131 0.000 0.736 79 E CB -2.086 27.541 29.700 -0.120 0.000 1.298 79 E HN 0.847 nan 8.360 nan 0.000 0.400 80 A N 1.491 124.293 122.820 -0.029 0.000 2.477 80 A HA 0.184 4.504 4.320 -0.001 0.000 0.246 80 A C 0.495 178.107 177.584 0.046 0.000 1.078 80 A CA 0.077 52.118 52.037 0.006 0.000 0.770 80 A CB 0.513 19.517 19.000 0.007 0.000 1.011 80 A HN 0.235 nan 8.150 nan 0.000 0.494 81 K N 2.695 123.124 120.400 0.048 0.000 2.379 81 K HA 0.318 4.638 4.320 -0.001 0.000 0.284 81 K C -0.779 175.868 176.600 0.078 0.000 1.044 81 K CA -0.229 56.102 56.287 0.073 0.000 0.974 81 K CB 0.286 32.815 32.500 0.048 0.000 0.962 81 K HN 0.421 nan 8.250 nan 0.000 0.474 82 V N 5.261 125.252 119.914 0.129 0.000 2.432 82 V HA 0.010 4.130 4.120 -0.001 0.000 0.271 82 V C 1.365 177.469 176.094 0.016 0.000 1.046 82 V CA -0.114 62.246 62.300 0.100 0.000 0.945 82 V CB 1.115 33.071 31.823 0.220 0.000 0.992 82 V HN 0.969 nan 8.190 nan 0.000 0.471 83 E N 4.698 124.892 120.200 -0.010 0.000 2.011 83 E HA 0.034 4.383 4.350 -0.001 0.000 0.191 83 E C 0.317 176.873 176.600 -0.073 0.000 0.980 83 E CA 0.817 57.196 56.400 -0.035 0.000 0.814 83 E CB 0.384 30.069 29.700 -0.025 0.000 0.775 83 E HN 0.646 nan 8.360 nan 0.000 0.454 84 K N 0.053 120.407 120.400 -0.076 0.000 2.435 84 K HA 0.501 4.821 4.320 -0.001 0.000 0.251 84 K C -1.127 175.398 176.600 -0.125 0.000 0.954 84 K CA -0.586 55.641 56.287 -0.100 0.000 0.820 84 K CB 2.281 34.736 32.500 -0.074 0.000 1.292 84 K HN 0.045 nan 8.250 nan 0.000 0.436 85 L N 1.299 122.423 121.223 -0.165 0.000 2.341 85 L HA 0.449 4.789 4.340 -0.001 0.000 0.278 85 L C -0.643 176.152 176.870 -0.125 0.000 1.005 85 L CA -1.044 53.680 54.840 -0.194 0.000 0.818 85 L CB 1.858 43.670 42.059 -0.411 0.000 1.259 85 L HN 0.678 nan 8.230 nan 0.000 0.418 86 c N 5.188 123.698 118.600 -0.151 0.000 2.347 86 c HA 0.736 5.305 4.570 -0.001 0.000 0.353 86 c C 0.164 174.109 174.090 -0.242 0.000 1.273 86 c CA -0.415 55.802 56.329 -0.188 0.000 1.861 86 c CB -0.047 42.314 42.510 -0.248 0.000 2.420 86 c HN 0.619 nan 8.230 nan 0.000 0.542 87 V N 4.832 124.644 119.914 -0.170 0.000 2.876 87 V HA 0.678 4.798 4.120 -0.001 0.000 0.312 87 V C -0.835 175.155 176.094 -0.175 0.000 1.085 87 V CA -0.892 61.357 62.300 -0.086 0.000 0.945 87 V CB 1.637 33.624 31.823 0.273 0.000 1.017 87 V HN 0.923 nan 8.190 nan 0.000 0.428 88 W N 3.680 125.005 121.300 0.040 0.000 2.311 88 W HA 0.334 4.992 4.660 -0.003 0.000 0.310 88 W C 0.544 176.994 176.519 -0.115 0.000 1.274 88 W CA -0.045 57.294 57.345 -0.009 0.000 1.215 88 W CB 1.278 30.748 29.460 0.017 0.000 1.227 88 W HN 1.024 nan 8.180 nan 0.000 0.523 89 N N 1.187 119.864 118.700 -0.039 0.000 2.230 89 N HA -0.142 4.598 4.740 -0.001 0.000 0.202 89 N C 0.417 175.854 175.510 -0.122 0.000 1.119 89 N CA 0.044 52.831 53.050 -0.438 0.000 0.851 89 N CB -0.493 37.725 38.487 -0.450 0.000 0.990 89 N HN 0.276 nan 8.380 nan 0.000 0.497 90 N N 0.281 119.005 118.700 0.041 0.000 2.313 90 N HA 0.025 4.765 4.740 -0.001 0.000 0.207 90 N C -0.507 175.040 175.510 0.062 0.000 1.141 90 N CA 0.100 53.184 53.050 0.056 0.000 0.830 90 N CB 0.296 38.821 38.487 0.062 0.000 1.008 90 N HN -0.005 nan 8.380 nan 0.000 0.481 91 K N -0.235 120.222 120.400 0.095 0.000 2.443 91 K HA 0.474 4.794 4.320 -0.001 0.000 0.251 91 K C -0.928 175.780 176.600 0.179 0.000 0.972 91 K CA -0.422 55.933 56.287 0.113 0.000 0.833 91 K CB 1.946 34.521 32.500 0.125 0.000 1.317 91 K HN -0.109 nan 8.250 nan 0.000 0.441 92 T N 2.810 117.443 114.554 0.131 0.000 2.881 92 T HA 0.414 4.764 4.350 -0.001 0.000 0.291 92 T C -2.433 172.305 174.700 0.064 0.000 0.990 92 T CA -1.260 60.912 62.100 0.119 0.000 0.976 92 T CB 1.672 70.586 68.868 0.076 0.000 0.970 92 T HN 0.264 nan 8.240 nan 0.000 0.438 93 P HA 0.111 nan 4.420 nan 0.000 0.269 93 P C -0.003 177.413 177.300 0.193 0.000 1.217 93 P CA -0.284 62.833 63.100 0.029 0.000 0.783 93 P CB 0.240 31.917 31.700 -0.038 0.000 0.898 94 H N -0.314 118.791 119.070 0.060 0.000 3.064 94 H HA 0.196 4.752 4.556 0.000 0.000 0.329 94 H C 0.270 175.779 175.328 0.301 0.000 1.020 94 H CA -0.537 55.642 56.048 0.217 0.000 1.402 94 H CB 0.399 30.349 29.762 0.314 0.000 1.379 94 H HN 0.449 nan 8.280 nan 0.000 0.594 95 A N 4.806 127.888 122.820 0.437 0.000 2.276 95 A HA 0.328 4.648 4.320 -0.001 0.000 0.316 95 A C 0.188 178.021 177.584 0.414 0.000 1.229 95 A CA -0.680 51.608 52.037 0.418 0.000 0.851 95 A CB 0.254 19.512 19.000 0.431 0.000 1.165 95 A HN 0.654 nan 8.150 nan 0.000 0.513 96 I N 2.469 123.218 120.570 0.298 0.000 2.533 96 I HA 0.158 4.328 4.170 -0.001 0.000 0.284 96 I C 1.311 177.481 176.117 0.088 0.000 1.109 96 I CA 0.177 61.554 61.300 0.129 0.000 1.412 96 I CB 1.459 39.516 38.000 0.094 0.000 1.396 96 I HN 0.800 nan 8.210 nan 0.000 0.543 97 A N 5.420 128.090 122.820 -0.251 0.000 1.993 97 A HA 0.706 5.026 4.320 -0.001 0.000 0.207 97 A C 0.795 178.214 177.584 -0.275 0.000 1.224 97 A CA 0.720 52.447 52.037 -0.515 0.000 0.749 97 A CB 0.291 18.475 19.000 -1.360 0.000 0.884 97 A HN 0.757 nan 8.150 nan 0.000 0.467 98 A N -1.100 121.585 122.820 -0.225 0.000 2.612 98 A HA 0.685 5.005 4.320 -0.001 0.000 0.293 98 A C -1.381 176.140 177.584 -0.106 0.000 1.075 98 A CA -0.247 51.708 52.037 -0.138 0.000 0.680 98 A CB 0.688 19.601 19.000 -0.145 0.000 1.279 98 A HN 0.677 nan 8.150 nan 0.000 0.411 99 I N 0.972 121.502 120.570 -0.066 0.000 2.686 99 I HA 0.671 4.841 4.170 -0.001 0.000 0.295 99 I C -0.367 175.728 176.117 -0.036 0.000 1.114 99 I CA -0.320 60.951 61.300 -0.049 0.000 1.038 99 I CB 2.267 40.258 38.000 -0.015 0.000 1.238 99 I HN 0.886 nan 8.210 nan 0.000 0.420 100 S N 7.239 122.918 115.700 -0.036 0.000 2.500 100 S HA 0.731 5.200 4.470 -0.001 0.000 0.301 100 S C -0.831 173.762 174.600 -0.010 0.000 1.092 100 S CA -0.871 57.315 58.200 -0.023 0.000 1.030 100 S CB 1.817 64.999 63.200 -0.030 0.000 1.031 100 S HN 0.614 nan 8.310 nan 0.000 0.483 101 M N 2.489 122.088 119.600 -0.001 0.000 2.321 101 M HA 0.767 5.247 4.480 -0.001 0.000 0.315 101 M C -0.559 175.743 176.300 0.003 0.000 1.052 101 M CA -0.513 54.792 55.300 0.008 0.000 0.936 101 M CB 2.239 34.849 32.600 0.015 0.000 1.639 101 M HN 1.007 nan 8.290 nan 0.000 0.433 102 A N 2.830 125.653 122.820 0.005 0.000 2.589 102 A HA 0.528 4.848 4.320 -0.001 0.000 0.296 102 A C -1.512 176.075 177.584 0.005 0.000 1.062 102 A CA -0.854 51.184 52.037 0.002 0.000 0.686 102 A CB 1.541 20.538 19.000 -0.004 0.000 1.282 102 A HN 0.908 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.702 118.700 0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.054 53.050 0.006 0.000 0.885 103 N CB 0.000 38.489 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667