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 1chp_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LADKREMAII 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 0.000 174.698 174.700 -0.004 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 P HA 0.185 nan 4.420 nan 0.000 0.265 2 P C -0.032 177.267 177.300 -0.002 0.000 1.193 2 P CA 0.092 63.190 63.100 -0.003 0.000 0.765 2 P CB 1.019 32.723 31.700 0.006 0.000 0.823 3 Q N 1.525 121.321 119.800 -0.006 0.000 2.408 3 Q HA 0.048 4.388 4.340 -0.000 0.000 0.205 3 Q C 0.556 176.551 176.000 -0.008 0.000 0.919 3 Q CA 0.322 56.121 55.803 -0.006 0.000 0.932 3 Q CB 0.202 28.936 28.738 -0.008 0.000 1.058 3 Q HN 0.637 nan 8.270 nan 0.000 0.517 4 N N -2.233 116.461 118.700 -0.010 0.000 2.934 4 N HA 0.040 4.780 4.740 -0.000 0.000 0.253 4 N C 0.201 175.701 175.510 -0.017 0.000 1.466 4 N CA -0.451 52.591 53.050 -0.014 0.000 0.858 4 N CB 0.049 38.527 38.487 -0.016 0.000 1.459 4 N HN 0.016 nan 8.380 nan 0.000 0.532 5 I N 0.498 121.053 120.570 -0.025 0.000 2.286 5 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 5 I C 1.608 177.702 176.117 -0.037 0.000 1.115 5 I CA 1.554 62.833 61.300 -0.036 0.000 1.392 5 I CB -0.052 37.919 38.000 -0.049 0.000 1.065 5 I HN 0.612 nan 8.210 nan 0.000 0.418 6 T N 0.521 115.056 114.554 -0.033 0.000 2.737 6 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 6 T C 1.450 176.135 174.700 -0.025 0.000 1.038 6 T CA 1.622 63.702 62.100 -0.033 0.000 1.144 6 T CB -0.268 68.581 68.868 -0.032 0.000 0.866 6 T HN 0.387 nan 8.240 nan 0.000 0.434 7 D N 0.896 121.284 120.400 -0.020 0.000 2.178 7 D HA 0.015 4.655 4.640 -0.000 0.000 0.202 7 D C 2.065 178.359 176.300 -0.010 0.000 0.974 7 D CA 0.417 54.406 54.000 -0.019 0.000 0.841 7 D CB -0.363 40.426 40.800 -0.018 0.000 0.953 7 D HN 0.259 nan 8.370 nan 0.000 0.478 8 L N 0.131 121.357 121.223 0.005 0.000 2.017 8 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 8 L C 2.499 179.428 176.870 0.099 0.000 1.073 8 L CA 1.181 56.050 54.840 0.048 0.000 0.745 8 L CB -0.161 41.919 42.059 0.035 0.000 0.894 8 L HN 0.101 nan 8.230 nan 0.000 0.432 9 c N -0.180 118.439 118.600 0.032 0.000 2.425 9 c HA -0.082 4.488 4.570 -0.000 0.000 0.277 9 c C 2.988 177.108 174.090 0.051 0.000 1.280 9 c CA 0.759 57.101 56.329 0.022 0.000 1.744 9 c CB -0.946 41.528 42.510 -0.060 0.000 1.989 9 c HN 0.668 nan 8.230 nan 0.000 0.491 10 A N -0.359 122.461 122.820 0.001 0.000 2.178 10 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 10 A C 1.894 179.429 177.584 -0.082 0.000 1.157 10 A CA 1.343 53.362 52.037 -0.030 0.000 0.689 10 A CB -0.565 18.413 19.000 -0.038 0.000 0.787 10 A HN 0.803 nan 8.150 nan 0.000 0.465 11 E N -1.854 118.282 120.200 -0.105 0.000 2.481 11 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 11 E C -0.714 175.548 176.600 -0.563 0.000 1.047 11 E CA 0.128 56.334 56.400 -0.324 0.000 0.867 11 E CB 0.081 29.542 29.700 -0.398 0.000 0.858 11 E HN 0.775 nan 8.360 nan 0.000 0.513 12 Y N -0.950 119.286 120.300 -0.106 0.000 2.598 12 Y HA 0.338 4.887 4.550 -0.000 0.000 0.340 12 Y C -0.005 175.842 175.900 -0.089 0.000 1.038 12 Y CA -0.986 57.084 58.100 -0.050 0.000 1.100 12 Y CB 1.113 39.630 38.460 0.095 0.000 1.281 12 Y HN -0.123 nan 8.280 nan 0.000 0.488 13 H N 0.729 119.979 119.070 0.300 0.000 2.472 13 H HA 0.281 4.837 4.556 -0.000 0.000 0.335 13 H C -0.250 175.241 175.328 0.271 0.000 1.136 13 H CA -0.347 55.825 56.048 0.206 0.000 1.264 13 H CB 0.666 30.517 29.762 0.149 0.000 1.486 13 H HN 0.581 nan 8.280 nan 0.000 0.517 14 N N 0.570 119.466 118.700 0.327 0.000 2.776 14 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 14 N C -0.776 174.891 175.510 0.262 0.000 1.111 14 N CA 1.300 54.514 53.050 0.274 0.000 0.711 14 N CB -1.384 37.280 38.487 0.296 0.000 1.065 14 N HN 0.775 nan 8.380 nan 0.000 0.556 15 T N -2.111 112.523 114.554 0.133 0.000 2.924 15 T HA 0.736 5.086 4.350 -0.000 0.000 0.291 15 T C -0.134 174.546 174.700 -0.033 0.000 1.045 15 T CA -0.814 61.258 62.100 -0.047 0.000 1.015 15 T CB 2.971 71.726 68.868 -0.188 0.000 1.103 15 T HN 0.298 nan 8.240 nan 0.000 0.496 16 Q N 0.952 120.715 119.800 -0.061 0.000 2.426 16 Q HA 0.575 4.915 4.340 -0.000 0.000 0.278 16 Q C -1.663 174.316 176.000 -0.035 0.000 1.007 16 Q CA -1.183 54.592 55.803 -0.046 0.000 0.850 16 Q CB 1.536 30.245 28.738 -0.047 0.000 1.427 16 Q HN 0.553 nan 8.270 nan 0.000 0.391 17 I N 2.016 122.545 120.570 -0.070 0.000 2.440 17 I HA 0.340 4.510 4.170 -0.000 0.000 0.294 17 I C -0.627 175.423 176.117 -0.110 0.000 0.995 17 I CA -0.395 60.869 61.300 -0.061 0.000 1.306 17 I CB 1.014 38.973 38.000 -0.069 0.000 1.407 17 I HN 0.741 nan 8.210 nan 0.000 0.501 18 H N 2.428 121.448 119.070 -0.084 0.000 2.609 18 H HA 0.356 4.912 4.556 -0.000 0.000 0.344 18 H C -0.555 174.698 175.328 -0.126 0.000 1.040 18 H CA -0.273 55.735 56.048 -0.067 0.000 1.216 18 H CB 1.564 31.291 29.762 -0.058 0.000 1.529 18 H HN 0.385 nan 8.280 nan 0.000 0.519 19 T N 5.874 120.418 114.554 -0.017 0.000 2.781 19 T HA 0.136 4.486 4.350 -0.000 0.000 0.305 19 T C 0.818 175.469 174.700 -0.081 0.000 1.001 19 T CA -0.574 61.493 62.100 -0.056 0.000 0.950 19 T CB 0.490 69.329 68.868 -0.048 0.000 0.955 19 T HN 0.320 nan 8.240 nan 0.000 0.471 20 L N 2.723 123.853 121.223 -0.155 0.000 2.362 20 L HA 0.281 4.621 4.340 -0.000 0.000 0.204 20 L C 1.102 177.904 176.870 -0.113 0.000 1.060 20 L CA 0.676 55.379 54.840 -0.229 0.000 0.827 20 L CB -1.580 40.109 42.059 -0.617 0.000 1.027 20 L HN 0.705 nan 8.230 nan 0.000 0.474 21 N N 1.145 119.804 118.700 -0.068 0.000 2.714 21 N HA -0.224 4.516 4.740 -0.000 0.000 0.252 21 N C -0.574 174.955 175.510 0.031 0.000 1.014 21 N CA 0.749 53.794 53.050 -0.009 0.000 0.735 21 N CB -0.649 37.833 38.487 -0.008 0.000 0.924 21 N HN 0.413 nan 8.380 nan 0.000 0.540 22 D N -0.549 119.897 120.400 0.077 0.000 2.623 22 D HA 0.244 4.883 4.640 -0.000 0.000 0.241 22 D C -0.965 175.530 176.300 0.325 0.000 1.241 22 D CA -0.851 53.255 54.000 0.177 0.000 0.788 22 D CB 1.110 42.027 40.800 0.196 0.000 1.413 22 D HN 0.196 nan 8.370 nan 0.000 0.429 23 K N 1.344 121.913 120.400 0.282 0.000 2.138 23 K HA 0.425 4.745 4.320 -0.000 0.000 0.251 23 K C 0.089 176.855 176.600 0.277 0.000 1.015 23 K CA -0.563 55.875 56.287 0.252 0.000 0.917 23 K CB 0.772 33.353 32.500 0.135 0.000 1.021 23 K HN 0.396 nan 8.250 nan 0.000 0.485 24 I N 2.225 122.858 120.570 0.104 0.000 2.588 24 I HA -0.052 4.118 4.170 -0.000 0.000 0.283 24 I C 0.876 177.058 176.117 0.108 0.000 1.119 24 I CA -0.193 60.997 61.300 -0.184 0.000 1.419 24 I CB 0.304 38.272 38.000 -0.053 0.000 1.394 24 I HN 0.686 nan 8.210 nan 0.000 0.562 25 F N 5.043 124.911 119.950 -0.136 0.000 2.220 25 F HA 0.024 4.551 4.527 -0.000 0.000 0.290 25 F C 1.231 177.068 175.800 0.062 0.000 1.080 25 F CA 0.513 58.532 58.000 0.031 0.000 1.318 25 F CB 0.286 39.295 39.000 0.014 0.000 1.063 25 F HN 0.515 nan 8.300 nan 0.000 0.498 26 S N -1.317 114.290 115.700 -0.155 0.000 2.564 26 S HA 0.455 4.925 4.470 -0.000 0.000 0.274 26 S C -1.599 172.756 174.600 -0.407 0.000 1.124 26 S CA -0.582 57.394 58.200 -0.374 0.000 0.869 26 S CB 1.819 64.874 63.200 -0.243 0.000 1.105 26 S HN 0.244 nan 8.310 nan 0.000 0.472 27 Y N 1.004 120.855 120.300 -0.749 0.000 2.373 27 Y HA 0.653 5.203 4.550 -0.000 0.000 0.336 27 Y C -1.052 174.640 175.900 -0.347 0.000 0.979 27 Y CA -0.183 57.575 58.100 -0.570 0.000 1.080 27 Y CB 2.131 40.110 38.460 -0.801 0.000 1.190 27 Y HN 0.868 nan 8.280 nan 0.000 0.446 28 T N 6.234 120.304 114.554 -0.808 0.000 2.861 28 T HA 0.354 4.703 4.350 -0.000 0.000 0.287 28 T C -1.457 172.787 174.700 -0.760 0.000 1.003 28 T CA -0.785 60.956 62.100 -0.598 0.000 0.977 28 T CB 1.487 70.162 68.868 -0.323 0.000 0.996 28 T HN 0.676 nan 8.240 nan 0.000 0.448 29 E N 1.500 121.404 120.200 -0.493 0.000 2.256 29 E HA 0.536 4.886 4.350 -0.000 0.000 0.268 29 E C -1.334 175.181 176.600 -0.141 0.000 0.877 29 E CA -0.521 55.697 56.400 -0.304 0.000 0.757 29 E CB 1.501 31.115 29.700 -0.144 0.000 1.183 29 E HN 0.542 nan 8.360 nan 0.000 0.418 30 S N 4.557 120.198 115.700 -0.098 0.000 2.500 30 S HA 0.331 4.800 4.470 -0.000 0.000 0.301 30 S C 0.312 174.894 174.600 -0.030 0.000 1.092 30 S CA -0.808 57.356 58.200 -0.059 0.000 1.030 30 S CB 1.001 64.166 63.200 -0.058 0.000 1.031 30 S HN 0.631 nan 8.310 nan 0.000 0.483 31 L N 3.131 124.342 121.223 -0.019 0.000 2.693 31 L HA 0.642 4.982 4.340 -0.000 0.000 0.235 31 L C 0.656 177.521 176.870 -0.007 0.000 1.127 31 L CA -0.345 54.491 54.840 -0.007 0.000 0.914 31 L CB -0.551 41.507 42.059 -0.001 0.000 1.193 31 L HN 0.660 nan 8.230 nan 0.000 0.502 32 A N 1.397 124.210 122.820 -0.013 0.000 2.531 32 A HA -0.038 4.282 4.320 -0.000 0.000 0.236 32 A C 0.125 177.704 177.584 -0.007 0.000 1.062 32 A CA 0.047 52.077 52.037 -0.011 0.000 0.760 32 A CB -0.141 18.850 19.000 -0.015 0.000 0.995 32 A HN 0.498 nan 8.150 nan 0.000 0.501 33 D N 1.632 122.029 120.400 -0.005 0.000 2.586 33 D HA -0.027 4.613 4.640 -0.000 0.000 0.234 33 D C 0.191 176.489 176.300 -0.003 0.000 1.132 33 D CA 0.876 54.874 54.000 -0.003 0.000 0.860 33 D CB 0.288 41.087 40.800 -0.003 0.000 1.159 33 D HN 0.549 nan 8.370 nan 0.000 0.490 34 K N 2.205 122.605 120.400 0.000 0.000 3.472 34 K HA -0.237 4.083 4.320 -0.000 0.000 0.315 34 K C 0.462 177.062 176.600 0.001 0.000 1.320 34 K CA 0.736 57.023 56.287 0.001 0.000 0.962 34 K CB -1.135 31.363 32.500 -0.003 0.000 1.251 34 K HN 0.452 nan 8.250 nan 0.000 0.443 35 R N 1.038 121.536 120.500 -0.002 0.000 2.688 35 R HA 0.153 4.492 4.340 -0.000 0.000 0.396 35 R C -1.080 175.215 176.300 -0.009 0.000 1.081 35 R CA -0.148 55.948 56.100 -0.006 0.000 1.093 35 R CB 0.490 30.782 30.300 -0.014 0.000 1.338 35 R HN 0.091 nan 8.270 nan 0.000 0.613 36 E N 1.835 122.035 120.200 0.001 0.000 1.865 36 E HA 0.216 4.566 4.350 -0.000 0.000 0.269 36 E C 0.209 176.811 176.600 0.003 0.000 1.177 36 E CA 0.123 56.523 56.400 0.001 0.000 0.932 36 E CB 0.314 30.020 29.700 0.010 0.000 1.066 36 E HN 0.335 nan 8.360 nan 0.000 0.405 37 M N -0.526 119.066 119.600 -0.014 0.000 2.843 37 M HA 0.871 5.350 4.480 -0.000 0.000 0.273 37 M C -1.492 174.773 176.300 -0.059 0.000 1.286 37 M CA -1.317 53.973 55.300 -0.016 0.000 0.807 37 M CB 1.811 34.405 32.600 -0.010 0.000 1.684 37 M HN 0.148 nan 8.290 nan 0.000 0.458 38 A N 1.224 124.008 122.820 -0.060 0.000 2.414 38 A HA 0.917 5.237 4.320 -0.000 0.000 0.306 38 A C -1.396 176.117 177.584 -0.119 0.000 1.054 38 A CA -0.731 51.215 52.037 -0.153 0.000 0.724 38 A CB 1.470 20.438 19.000 -0.054 0.000 1.267 38 A HN 0.816 nan 8.150 nan 0.000 0.418 39 I N 2.647 123.089 120.570 -0.213 0.000 2.533 39 I HA 0.484 4.654 4.170 -0.000 0.000 0.290 39 I C -0.650 175.380 176.117 -0.144 0.000 1.056 39 I CA -0.511 60.717 61.300 -0.119 0.000 1.057 39 I CB 1.982 39.911 38.000 -0.119 0.000 1.240 39 I HN 0.734 nan 8.210 nan 0.000 0.423 40 I N 2.487 123.045 120.570 -0.021 0.000 2.740 40 I HA 0.862 5.032 4.170 -0.000 0.000 0.303 40 I C -0.337 175.776 176.117 -0.007 0.000 1.044 40 I CA -0.348 60.928 61.300 -0.040 0.000 1.064 40 I CB 2.397 40.399 38.000 0.003 0.000 1.249 40 I HN 0.582 nan 8.210 nan 0.000 0.433 41 T N 0.437 114.944 114.554 -0.078 0.000 2.901 41 T HA 0.704 5.054 4.350 -0.000 0.000 0.293 41 T C -0.900 173.754 174.700 -0.077 0.000 1.084 41 T CA -0.550 61.566 62.100 0.027 0.000 1.008 41 T CB 1.721 70.642 68.868 0.089 0.000 1.170 41 T HN 0.468 nan 8.240 nan 0.000 0.509 42 F N 0.347 120.409 119.950 0.187 0.000 2.594 42 F HA 0.604 5.131 4.527 -0.000 0.000 0.335 42 F C 1.865 177.656 175.800 -0.015 0.000 1.058 42 F CA -1.347 56.763 58.000 0.182 0.000 0.981 42 F CB 1.760 40.863 39.000 0.170 0.000 1.289 42 F HN 0.652 nan 8.300 nan 0.000 0.490 43 K N 0.648 121.081 120.400 0.056 0.000 2.113 43 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 43 K C 1.492 177.964 176.600 -0.213 0.000 1.047 43 K CA 1.930 58.000 56.287 -0.361 0.000 0.928 43 K CB -0.232 32.155 32.500 -0.188 0.000 0.716 43 K HN 0.718 nan 8.250 nan 0.000 0.446 44 N N -0.639 118.045 118.700 -0.026 0.000 2.550 44 N HA -0.064 4.676 4.740 -0.000 0.000 0.186 44 N C 1.082 176.576 175.510 -0.026 0.000 1.110 44 N CA 1.417 54.454 53.050 -0.021 0.000 0.912 44 N CB 0.207 38.707 38.487 0.022 0.000 0.968 44 N HN 0.365 nan 8.380 nan 0.000 0.448 45 G N -1.263 107.521 108.800 -0.026 0.000 2.238 45 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 45 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 45 G C 0.210 175.087 174.900 -0.038 0.000 0.996 45 G CA 0.099 45.176 45.100 -0.038 0.000 0.632 45 G HN 0.792 nan 8.290 nan 0.000 0.503 46 A N 0.805 123.626 122.820 0.003 0.000 2.548 46 A HA 0.562 4.882 4.320 -0.000 0.000 0.247 46 A C 0.606 178.035 177.584 -0.258 0.000 1.067 46 A CA 1.633 53.577 52.037 -0.155 0.000 0.757 46 A CB 0.141 19.136 19.000 -0.007 0.000 0.996 46 A HN 0.811 nan 8.150 nan 0.000 0.504 47 T N 2.848 117.037 114.554 -0.608 0.000 2.829 47 T HA 0.671 5.021 4.350 -0.000 0.000 0.280 47 T C -0.855 173.343 174.700 -0.837 0.000 0.999 47 T CA 0.105 61.917 62.100 -0.481 0.000 0.983 47 T CB 0.451 69.153 68.868 -0.277 0.000 0.968 47 T HN 0.387 nan 8.240 nan 0.000 0.446 48 F N 1.460 121.423 119.950 0.022 0.000 2.599 48 F HA 0.563 5.090 4.527 -0.000 0.000 0.311 48 F C 0.053 175.874 175.800 0.036 0.000 1.076 48 F CA -1.143 56.882 58.000 0.040 0.000 0.937 48 F CB 2.061 41.112 39.000 0.086 0.000 1.282 48 F HN 0.480 nan 8.300 nan 0.000 0.460 49 Q N 0.161 120.107 119.800 0.243 0.000 2.413 49 Q HA 0.829 5.169 4.340 -0.000 0.000 0.276 49 Q C -2.030 174.066 176.000 0.159 0.000 1.099 49 Q CA -1.117 54.773 55.803 0.145 0.000 0.814 49 Q CB 2.539 31.336 28.738 0.098 0.000 1.379 49 Q HN 0.434 nan 8.270 nan 0.000 0.436 50 V N 1.907 121.886 119.914 0.107 0.000 2.333 50 V HA 0.199 4.319 4.120 -0.000 0.000 0.274 50 V C -0.070 176.077 176.094 0.088 0.000 1.028 50 V CA -0.539 61.824 62.300 0.104 0.000 0.851 50 V CB 0.926 32.797 31.823 0.079 0.000 1.000 50 V HN 0.890 nan 8.190 nan 0.000 0.456 51 E N 3.597 123.865 120.200 0.114 0.000 2.452 51 E HA 0.132 4.482 4.350 -0.000 0.000 0.261 51 E C -0.340 176.316 176.600 0.093 0.000 0.987 51 E CA -0.322 56.145 56.400 0.111 0.000 0.926 51 E CB 1.025 30.817 29.700 0.153 0.000 0.934 51 E HN 0.510 nan 8.360 nan 0.000 0.452 52 V N 6.849 126.816 119.914 0.089 0.000 2.599 52 V HA 0.043 4.163 4.120 -0.000 0.000 0.300 52 V C -1.985 174.203 176.094 0.156 0.000 1.034 52 V CA -1.026 61.323 62.300 0.081 0.000 1.115 52 V CB 0.628 32.482 31.823 0.051 0.000 0.934 52 V HN 0.765 nan 8.190 nan 0.000 0.485 53 P HA 0.199 nan 4.420 nan 0.000 0.269 53 P C 0.411 177.830 177.300 0.199 0.000 1.263 53 P CA 0.477 63.758 63.100 0.302 0.000 0.813 53 P CB 0.578 32.355 31.700 0.127 0.000 0.868 54 G N 1.593 110.470 108.800 0.128 0.000 2.945 54 G HA2 0.219 4.179 3.960 -0.000 0.000 0.156 54 G HA3 0.219 4.179 3.960 -0.000 0.000 0.156 54 G C 1.098 175.947 174.900 -0.085 0.000 1.375 54 G CA -0.023 45.048 45.100 -0.049 0.000 1.039 54 G HN 0.359 nan 8.290 nan 0.000 0.586 55 S N -1.129 114.494 115.700 -0.128 0.000 2.425 55 S HA -0.076 4.393 4.470 -0.000 0.000 0.225 55 S C 1.811 176.324 174.600 -0.145 0.000 1.024 55 S CA 1.161 59.303 58.200 -0.097 0.000 0.951 55 S CB -0.143 63.011 63.200 -0.077 0.000 0.796 55 S HN 0.421 nan 8.310 nan 0.000 0.498 56 Q N 2.045 121.670 119.800 -0.290 0.000 2.476 56 Q HA 0.025 4.365 4.340 -0.000 0.000 0.215 56 Q C -0.928 174.833 176.000 -0.398 0.000 0.966 56 Q CA 0.437 56.030 55.803 -0.349 0.000 0.976 56 Q CB -0.639 27.844 28.738 -0.425 0.000 0.988 56 Q HN 0.584 nan 8.270 nan 0.000 0.526 57 H N -0.543 118.508 119.070 -0.030 0.000 2.840 57 H HA 0.281 4.836 4.556 -0.000 0.000 0.340 57 H C 0.235 175.561 175.328 -0.003 0.000 1.004 57 H CA -0.951 55.086 56.048 -0.018 0.000 1.288 57 H CB 0.696 30.448 29.762 -0.016 0.000 1.607 57 H HN 0.119 nan 8.280 nan 0.000 0.522 58 I N 1.259 121.911 120.570 0.135 0.000 2.395 58 I HA -0.054 4.116 4.170 -0.000 0.000 0.169 58 I C 1.160 177.318 176.117 0.068 0.000 1.410 58 I CA 0.106 61.453 61.300 0.078 0.000 0.556 58 I CB 0.411 38.451 38.000 0.066 0.000 1.889 58 I HN 0.493 nan 8.210 nan 0.000 1.095 59 D N -0.292 120.137 120.400 0.048 0.000 2.423 59 D HA -0.021 4.619 4.640 -0.000 0.000 0.212 59 D C 1.968 178.286 176.300 0.030 0.000 1.060 59 D CA 1.043 55.065 54.000 0.036 0.000 0.872 59 D CB 0.311 41.128 40.800 0.029 0.000 1.012 59 D HN 0.539 nan 8.370 nan 0.000 0.503 60 S N 0.364 116.084 115.700 0.034 0.000 2.446 60 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 60 S C 1.880 176.495 174.600 0.025 0.000 1.016 60 S CA 0.462 58.680 58.200 0.030 0.000 0.943 60 S CB 0.135 63.358 63.200 0.037 0.000 0.786 60 S HN 0.059 nan 8.310 nan 0.000 0.508 61 Q N 0.673 120.490 119.800 0.028 0.000 2.331 61 Q HA 0.148 4.487 4.340 -0.000 0.000 0.203 61 Q C 1.880 177.847 176.000 -0.054 0.000 0.944 61 Q CA 0.531 56.332 55.803 -0.002 0.000 0.892 61 Q CB 0.039 28.789 28.738 0.019 0.000 0.983 61 Q HN 0.563 nan 8.270 nan 0.000 0.482 62 K N 0.659 121.048 120.400 -0.019 0.000 2.097 62 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 62 K C 2.057 178.646 176.600 -0.018 0.000 1.050 62 K CA 1.528 57.801 56.287 -0.024 0.000 0.938 62 K CB 0.071 32.580 32.500 0.016 0.000 0.718 62 K HN 0.171 nan 8.250 nan 0.000 0.442 63 K N 0.295 120.692 120.400 -0.004 0.000 2.062 63 K HA 0.017 4.336 4.320 -0.000 0.000 0.205 63 K C 2.161 178.759 176.600 -0.003 0.000 1.051 63 K CA 1.265 57.553 56.287 0.001 0.000 0.941 63 K CB -0.214 32.291 32.500 0.008 0.000 0.719 63 K HN -0.020 nan 8.250 nan 0.000 0.440 64 A N 1.711 124.528 122.820 -0.006 0.000 1.972 64 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 64 A C 2.155 179.732 177.584 -0.011 0.000 1.169 64 A CA 1.136 53.170 52.037 -0.004 0.000 0.635 64 A CB -0.610 18.391 19.000 0.001 0.000 0.810 64 A HN 0.335 nan 8.150 nan 0.000 0.446 65 I N -0.381 120.168 120.570 -0.034 0.000 2.252 65 I HA -0.198 3.971 4.170 -0.000 0.000 0.245 65 I C 2.368 178.482 176.117 -0.005 0.000 1.102 65 I CA 1.180 62.458 61.300 -0.038 0.000 1.385 65 I CB -0.251 37.690 38.000 -0.099 0.000 1.064 65 I HN 0.271 nan 8.210 nan 0.000 0.414 66 E N 0.487 120.686 120.200 -0.002 0.000 2.106 66 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 66 E C 2.121 178.731 176.600 0.017 0.000 0.984 66 E CA 0.872 57.279 56.400 0.012 0.000 0.806 66 E CB -0.359 29.348 29.700 0.011 0.000 0.750 66 E HN 0.448 nan 8.360 nan 0.000 0.458 67 R N 0.339 120.846 120.500 0.011 0.000 2.073 67 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 67 R C 2.334 178.645 176.300 0.018 0.000 1.134 67 R CA 1.708 57.815 56.100 0.012 0.000 0.952 67 R CB -0.236 30.068 30.300 0.007 0.000 0.850 67 R HN 0.042 nan 8.270 nan 0.000 0.433 68 M N 1.342 120.954 119.600 0.020 0.000 2.108 68 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 68 M C 1.675 178.007 176.300 0.053 0.000 1.066 68 M CA 1.859 57.178 55.300 0.030 0.000 1.107 68 M CB -0.078 32.541 32.600 0.031 0.000 1.356 68 M HN 0.067 nan 8.290 nan 0.000 0.406 69 K N -0.405 120.032 120.400 0.062 0.000 2.148 69 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 69 K C 1.604 178.254 176.600 0.083 0.000 1.050 69 K CA 1.400 57.749 56.287 0.103 0.000 0.942 69 K CB -0.286 32.275 32.500 0.101 0.000 0.724 69 K HN 0.384 nan 8.250 nan 0.000 0.446 70 D N 0.118 120.543 120.400 0.042 0.000 2.097 70 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 70 D C 1.861 178.157 176.300 -0.006 0.000 0.984 70 D CA 1.290 55.297 54.000 0.012 0.000 0.826 70 D CB -0.390 40.414 40.800 0.008 0.000 0.973 70 D HN 0.091 nan 8.370 nan 0.000 0.460 71 T N 1.344 115.903 114.554 0.009 0.000 2.684 71 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 71 T C 2.212 176.915 174.700 0.006 0.000 1.036 71 T CA 0.672 62.775 62.100 0.006 0.000 1.148 71 T CB -0.354 68.523 68.868 0.014 0.000 0.863 71 T HN 0.119 nan 8.240 nan 0.000 0.436 72 L N 0.460 121.703 121.223 0.034 0.000 2.046 72 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 72 L C 2.959 179.788 176.870 -0.067 0.000 1.077 72 L CA 1.289 56.162 54.840 0.056 0.000 0.747 72 L CB -0.531 41.623 42.059 0.159 0.000 0.896 72 L HN 0.179 nan 8.230 nan 0.000 0.432 73 R N 0.477 120.850 120.500 -0.212 0.000 2.073 73 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 73 R C 2.284 178.439 176.300 -0.241 0.000 1.134 73 R CA 1.742 57.518 56.100 -0.540 0.000 0.952 73 R CB -0.289 29.749 30.300 -0.437 0.000 0.850 73 R HN 0.221 nan 8.270 nan 0.000 0.433 74 I N 1.098 121.592 120.570 -0.127 0.000 2.439 74 I HA -0.089 4.081 4.170 -0.000 0.000 0.251 74 I C 2.120 178.196 176.117 -0.069 0.000 1.139 74 I CA 1.284 62.532 61.300 -0.087 0.000 1.438 74 I CB -0.255 37.710 38.000 -0.058 0.000 1.085 74 I HN 0.236 nan 8.210 nan 0.000 0.427 75 A N -0.405 122.394 122.820 -0.036 0.000 1.933 75 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 75 A C 2.355 179.929 177.584 -0.017 0.000 1.175 75 A CA 1.898 53.929 52.037 -0.010 0.000 0.628 75 A CB -1.235 17.783 19.000 0.031 0.000 0.814 75 A HN 0.600 nan 8.150 nan 0.000 0.444 76 Y N 0.518 120.749 120.300 -0.116 0.000 2.133 76 Y HA -0.118 4.432 4.550 -0.000 0.000 0.287 76 Y C 1.887 177.719 175.900 -0.114 0.000 1.134 76 Y CA 1.799 59.827 58.100 -0.121 0.000 1.133 76 Y CB -0.410 37.946 38.460 -0.173 0.000 0.987 76 Y HN 0.189 nan 8.280 nan 0.000 0.502 77 L N -0.163 120.847 121.223 -0.356 0.000 2.191 77 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 77 L C 2.169 178.869 176.870 -0.283 0.000 1.103 77 L CA 1.881 56.502 54.840 -0.365 0.000 0.769 77 L CB -0.796 41.164 42.059 -0.164 0.000 0.908 77 L HN 0.433 nan 8.230 nan 0.000 0.438 78 T N -4.725 109.709 114.554 -0.199 0.000 3.086 78 T HA 0.101 4.451 4.350 -0.000 0.000 0.250 78 T C 0.587 175.212 174.700 -0.126 0.000 1.074 78 T CA -0.249 61.770 62.100 -0.135 0.000 0.988 78 T CB 0.008 68.826 68.868 -0.083 0.000 0.988 78 T HN 0.344 nan 8.240 nan 0.000 0.530 79 E N 0.410 120.506 120.200 -0.172 0.000 2.389 79 E HA -0.164 4.186 4.350 -0.000 0.000 0.243 79 E C 0.187 176.767 176.600 -0.034 0.000 1.154 79 E CA 0.041 56.373 56.400 -0.114 0.000 0.723 79 E CB -1.968 27.669 29.700 -0.105 0.000 1.261 79 E HN 0.845 nan 8.360 nan 0.000 0.390 80 A N 1.247 124.055 122.820 -0.020 0.000 2.388 80 A HA 0.308 4.627 4.320 -0.000 0.000 0.257 80 A C 0.337 177.955 177.584 0.057 0.000 1.095 80 A CA -0.073 51.972 52.037 0.013 0.000 0.791 80 A CB 0.626 19.631 19.000 0.009 0.000 1.029 80 A HN 0.203 nan 8.150 nan 0.000 0.489 81 K N 1.882 122.317 120.400 0.058 0.000 2.316 81 K HA 0.341 4.660 4.320 -0.000 0.000 0.289 81 K C -0.268 176.386 176.600 0.090 0.000 1.070 81 K CA -0.243 56.095 56.287 0.085 0.000 0.928 81 K CB 0.531 33.064 32.500 0.055 0.000 1.039 81 K HN 0.659 nan 8.250 nan 0.000 0.480 82 V N 3.553 123.556 119.914 0.149 0.000 2.461 82 V HA 0.149 4.269 4.120 -0.000 0.000 0.275 82 V C 0.865 176.981 176.094 0.036 0.000 1.047 82 V CA -0.004 62.365 62.300 0.115 0.000 0.955 82 V CB 1.495 33.445 31.823 0.212 0.000 0.988 82 V HN 1.044 nan 8.190 nan 0.000 0.471 83 E N 5.156 125.357 120.200 0.002 0.000 2.014 83 E HA 0.082 4.432 4.350 -0.000 0.000 0.190 83 E C 0.367 176.929 176.600 -0.064 0.000 0.980 83 E CA 0.703 57.087 56.400 -0.026 0.000 0.807 83 E CB 0.324 30.013 29.700 -0.019 0.000 0.770 83 E HN 0.803 nan 8.360 nan 0.000 0.451 84 K N 0.080 120.439 120.400 -0.067 0.000 2.443 84 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 84 K C -1.111 175.416 176.600 -0.122 0.000 0.972 84 K CA -0.622 55.610 56.287 -0.092 0.000 0.833 84 K CB 2.316 34.775 32.500 -0.069 0.000 1.317 84 K HN 0.047 nan 8.250 nan 0.000 0.441 85 L N 1.307 122.433 121.223 -0.161 0.000 2.385 85 L HA 0.461 4.801 4.340 -0.000 0.000 0.273 85 L C -0.970 175.806 176.870 -0.157 0.000 0.990 85 L CA -1.053 53.653 54.840 -0.224 0.000 0.821 85 L CB 2.014 43.781 42.059 -0.487 0.000 1.279 85 L HN 0.714 nan 8.230 nan 0.000 0.412 86 c N 5.311 123.804 118.600 -0.179 0.000 2.264 86 c HA 0.786 5.356 4.570 -0.000 0.000 0.324 86 c C 0.033 173.963 174.090 -0.267 0.000 1.267 86 c CA -0.400 55.812 56.329 -0.195 0.000 1.618 86 c CB 0.085 42.456 42.510 -0.233 0.000 2.278 86 c HN 0.604 nan 8.230 nan 0.000 0.499 87 V N 4.196 123.999 119.914 -0.185 0.000 3.001 87 V HA 0.712 4.832 4.120 -0.000 0.000 0.314 87 V C -0.917 175.079 176.094 -0.163 0.000 1.099 87 V CA -0.857 61.359 62.300 -0.141 0.000 0.989 87 V CB 1.771 33.672 31.823 0.129 0.000 1.040 87 V HN 0.900 nan 8.190 nan 0.000 0.434 88 W N 3.653 124.974 121.300 0.035 0.000 2.358 88 W HA 0.352 5.012 4.660 0.000 0.000 0.307 88 W C 0.607 177.103 176.519 -0.039 0.000 1.203 88 W CA -0.209 57.143 57.345 0.013 0.000 1.279 88 W CB 1.285 30.764 29.460 0.033 0.000 1.264 88 W HN 1.010 nan 8.180 nan 0.000 0.474 89 N N 1.365 120.111 118.700 0.077 0.000 2.398 89 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 89 N C 0.556 176.085 175.510 0.031 0.000 1.122 89 N CA 0.239 53.184 53.050 -0.174 0.000 0.866 89 N CB -0.523 37.806 38.487 -0.263 0.000 0.970 89 N HN 0.284 nan 8.380 nan 0.000 0.462 90 N N 0.234 119.009 118.700 0.125 0.000 2.398 90 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 90 N C -0.383 175.194 175.510 0.111 0.000 1.122 90 N CA 0.242 53.356 53.050 0.106 0.000 0.866 90 N CB 0.265 38.804 38.487 0.087 0.000 0.970 90 N HN 0.071 nan 8.380 nan 0.000 0.462 91 K N -0.069 120.431 120.400 0.166 0.000 2.328 91 K HA 0.448 4.768 4.320 -0.000 0.000 0.246 91 K C -0.870 175.867 176.600 0.229 0.000 0.955 91 K CA -0.430 55.954 56.287 0.162 0.000 0.817 91 K CB 1.996 34.596 32.500 0.168 0.000 1.208 91 K HN -0.135 nan 8.250 nan 0.000 0.432 92 T N 3.179 117.818 114.554 0.141 0.000 2.890 92 T HA 0.358 4.707 4.350 -0.000 0.000 0.295 92 T C -2.385 172.335 174.700 0.033 0.000 0.993 92 T CA -1.235 60.919 62.100 0.090 0.000 0.979 92 T CB 1.498 70.397 68.868 0.052 0.000 0.967 92 T HN 0.292 nan 8.240 nan 0.000 0.441 93 P HA 0.175 nan 4.420 nan 0.000 0.270 93 P C -0.144 177.225 177.300 0.115 0.000 1.223 93 P CA -0.365 62.703 63.100 -0.054 0.000 0.785 93 P CB 0.295 31.951 31.700 -0.073 0.000 0.923 94 H N -0.239 118.869 119.070 0.063 0.000 3.001 94 H HA 0.272 4.827 4.556 -0.000 0.000 0.334 94 H C 0.302 175.798 175.328 0.279 0.000 1.034 94 H CA -0.720 55.449 56.048 0.202 0.000 1.420 94 H CB 0.448 30.373 29.762 0.272 0.000 1.405 94 H HN 0.446 nan 8.280 nan 0.000 0.593 95 A N 4.649 127.730 122.820 0.434 0.000 2.301 95 A HA 0.300 4.619 4.320 -0.000 0.000 0.298 95 A C 0.194 178.000 177.584 0.370 0.000 1.185 95 A CA -0.664 51.615 52.037 0.404 0.000 0.830 95 A CB 0.090 19.352 19.000 0.438 0.000 1.112 95 A HN 0.673 nan 8.150 nan 0.000 0.508 96 I N 2.463 123.184 120.570 0.252 0.000 2.533 96 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 96 I C 1.295 177.403 176.117 -0.014 0.000 1.109 96 I CA 0.165 61.508 61.300 0.072 0.000 1.412 96 I CB 1.332 39.362 38.000 0.051 0.000 1.396 96 I HN 0.792 nan 8.210 nan 0.000 0.543 97 A N 5.397 128.006 122.820 -0.353 0.000 1.963 97 A HA 0.705 5.025 4.320 -0.000 0.000 0.207 97 A C 0.847 178.230 177.584 -0.335 0.000 1.243 97 A CA 0.738 52.385 52.037 -0.650 0.000 0.728 97 A CB 0.267 18.419 19.000 -1.414 0.000 0.895 97 A HN 0.749 nan 8.150 nan 0.000 0.467 98 A N -1.102 121.559 122.820 -0.265 0.000 2.609 98 A HA 0.723 5.043 4.320 -0.000 0.000 0.291 98 A C -1.245 176.263 177.584 -0.126 0.000 1.096 98 A CA -0.271 51.669 52.037 -0.163 0.000 0.684 98 A CB 0.835 19.741 19.000 -0.158 0.000 1.282 98 A HN 0.741 nan 8.150 nan 0.000 0.412 99 I N 0.594 121.116 120.570 -0.080 0.000 2.802 99 I HA 0.719 4.889 4.170 -0.000 0.000 0.298 99 I C -0.619 175.474 176.117 -0.041 0.000 1.176 99 I CA -0.307 60.957 61.300 -0.060 0.000 1.025 99 I CB 2.329 40.314 38.000 -0.026 0.000 1.243 99 I HN 0.968 nan 8.210 nan 0.000 0.424 100 S N 7.056 122.735 115.700 -0.034 0.000 2.547 100 S HA 0.734 5.204 4.470 -0.000 0.000 0.281 100 S C -1.045 173.550 174.600 -0.008 0.000 1.118 100 S CA -0.859 57.328 58.200 -0.023 0.000 0.947 100 S CB 1.835 65.017 63.200 -0.030 0.000 1.053 100 S HN 0.620 nan 8.310 nan 0.000 0.482 101 M N 2.465 122.065 119.600 -0.000 0.000 2.326 101 M HA 0.729 5.209 4.480 -0.000 0.000 0.306 101 M C -0.851 175.452 176.300 0.005 0.000 1.054 101 M CA -0.663 54.644 55.300 0.011 0.000 0.922 101 M CB 2.479 35.089 32.600 0.017 0.000 1.632 101 M HN 0.954 nan 8.290 nan 0.000 0.436 102 A N 2.894 125.719 122.820 0.007 0.000 2.499 102 A HA 0.573 4.893 4.320 -0.000 0.000 0.280 102 A C -0.470 177.118 177.584 0.008 0.000 1.135 102 A CA -1.041 50.998 52.037 0.004 0.000 0.744 102 A CB 0.430 19.429 19.000 -0.001 0.000 1.213 102 A HN 0.929 nan 8.150 nan 0.000 0.434 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.054 53.050 0.007 0.000 0.885 103 N CB 0.000 38.489 38.487 0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667