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 3f6q_1_B DATA FIRST_RESID -3 DATA SEQUENCE SENLYFQGSA SATCERCKGG FAPAEKIVNS NGELYHEQCF VCAQCFQQFP DATA SEQUENCE EGLFYEFEGR KYCEHDFQML FA 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 -3 S HA 0.000 nan 4.470 nan 0.000 0.000 -3 S C 0.000 174.563 174.600 -0.062 0.000 0.000 -3 S CA 0.000 58.157 58.200 -0.072 0.000 0.000 -3 S CB 0.000 63.046 63.200 -0.257 0.000 0.000 -2 E N 0.872 121.013 120.200 -0.098 0.000 2.317 -2 E HA 0.501 4.852 4.350 0.003 0.000 0.270 -2 E C -1.227 175.315 176.600 -0.096 0.000 0.885 -2 E CA -0.841 55.521 56.400 -0.064 0.000 0.760 -2 E CB 1.610 31.285 29.700 -0.041 0.000 1.227 -2 E HN 0.613 nan 8.360 nan 0.000 0.434 -1 N N 1.927 120.584 118.700 -0.072 0.000 2.488 -1 N HA 0.349 5.091 4.740 0.003 0.000 0.274 -1 N C -0.390 175.035 175.510 -0.141 0.000 1.111 -1 N CA -0.004 52.968 53.050 -0.130 0.000 0.974 -1 N CB 0.833 39.258 38.487 -0.104 0.000 1.089 -1 N HN 0.290 nan 8.380 nan 0.000 0.465 0 L N 1.808 122.884 121.223 -0.245 0.000 2.333 0 L HA 0.471 4.812 4.340 0.003 0.000 0.263 0 L C -0.925 175.726 176.870 -0.364 0.000 1.014 0 L CA -0.978 53.762 54.840 -0.167 0.000 0.820 0 L CB 1.459 43.458 42.059 -0.102 0.000 1.352 0 L HN 0.412 nan 8.230 nan 0.000 0.421 1 Y N 0.888 121.184 120.300 -0.008 0.000 2.402 1 Y HA 0.276 4.828 4.550 0.003 0.000 0.332 1 Y C -0.095 175.823 175.900 0.030 0.000 0.960 1 Y CA -0.452 57.661 58.100 0.020 0.000 1.228 1 Y CB 1.093 39.560 38.460 0.011 0.000 1.120 1 Y HN 0.279 nan 8.280 nan 0.000 0.491 2 F N 4.861 124.791 119.950 -0.033 0.000 2.571 2 F HA 0.082 4.611 4.527 0.003 0.000 0.384 2 F C 0.388 176.193 175.800 0.009 0.000 1.058 2 F CA 0.254 58.212 58.000 -0.070 0.000 1.200 2 F CB 0.575 39.498 39.000 -0.128 0.000 1.077 2 F HN 0.480 nan 8.300 nan 0.000 0.558 3 Q N 5.668 125.044 119.800 -0.707 0.000 2.141 3 Q HA 0.247 4.589 4.340 0.003 0.000 0.295 3 Q C 0.375 175.918 176.000 -0.762 0.000 0.870 3 Q CA -0.017 55.425 55.803 -0.600 0.000 1.096 3 Q CB 0.934 29.528 28.738 -0.240 0.000 1.288 3 Q HN 0.849 nan 8.270 nan 0.000 0.418 4 G N 0.465 108.359 108.800 -1.509 0.000 2.641 4 G HA2 0.429 4.391 3.960 0.003 0.000 0.239 4 G HA3 0.429 4.391 3.960 0.003 0.000 0.239 4 G C -0.082 174.647 174.900 -0.285 0.000 1.402 4 G CA -0.308 44.356 45.100 -0.726 0.000 1.046 4 G HN 0.133 nan 8.290 nan 0.000 0.565 5 S N -0.558 115.164 115.700 0.037 0.000 2.579 5 S HA 0.354 4.826 4.470 0.003 0.000 0.275 5 S C 1.461 176.226 174.600 0.274 0.000 1.345 5 S CA 0.054 58.330 58.200 0.127 0.000 1.031 5 S CB 1.493 64.758 63.200 0.108 0.000 0.892 5 S HN 0.909 nan 8.310 nan 0.000 0.529 6 A N 1.870 124.795 122.820 0.175 0.000 2.168 6 A HA -0.018 4.304 4.320 0.003 0.000 0.215 6 A C 2.149 179.803 177.584 0.116 0.000 1.152 6 A CA 1.108 53.247 52.037 0.170 0.000 0.716 6 A CB -0.711 18.350 19.000 0.103 0.000 0.794 6 A HN 0.853 nan 8.150 nan 0.000 0.465 7 S N -0.181 115.581 115.700 0.103 0.000 2.527 7 S HA 0.413 4.885 4.470 0.003 0.000 0.222 7 S C 1.027 175.663 174.600 0.060 0.000 0.985 7 S CA 0.407 58.642 58.200 0.059 0.000 0.921 7 S CB -0.605 62.623 63.200 0.045 0.000 0.772 7 S HN 0.865 nan 8.310 nan 0.000 0.529 8 A N 2.216 125.125 122.820 0.148 0.000 2.511 8 A HA 0.499 4.821 4.320 0.003 0.000 0.242 8 A C 0.646 178.216 177.584 -0.023 0.000 1.069 8 A CA 0.333 52.474 52.037 0.174 0.000 0.763 8 A CB -0.205 19.055 19.000 0.434 0.000 1.001 8 A HN 0.723 nan 8.150 nan 0.000 0.498 9 T N -0.702 113.811 114.554 -0.068 0.000 2.903 9 T HA 0.439 4.791 4.350 0.003 0.000 0.299 9 T C -0.245 174.287 174.700 -0.281 0.000 1.093 9 T CA -0.658 61.248 62.100 -0.322 0.000 1.002 9 T CB 0.807 69.556 68.868 -0.198 0.000 1.127 9 T HN 1.083 nan 8.240 nan 0.000 0.488 10 C N 2.479 121.483 119.300 -0.494 0.000 2.648 10 C HA 0.301 4.762 4.460 0.003 0.000 0.419 10 C C 2.110 176.969 174.990 -0.218 0.000 1.352 10 C CA 0.271 59.130 59.018 -0.264 0.000 1.816 10 C CB -0.538 27.072 27.740 -0.217 0.000 2.598 10 C HN 1.182 nan 8.230 nan 0.000 0.598 11 E N 3.380 123.351 120.200 -0.381 0.000 2.160 11 E HA -0.183 4.169 4.350 0.003 0.000 0.195 11 E C 2.262 178.782 176.600 -0.133 0.000 0.991 11 E CA 1.811 58.005 56.400 -0.342 0.000 0.810 11 E CB -0.151 29.173 29.700 -0.627 0.000 0.742 11 E HN 0.821 nan 8.360 nan 0.000 0.466 12 R N -0.597 119.887 120.500 -0.028 0.000 2.052 12 R HA -0.021 4.321 4.340 0.003 0.000 0.224 12 R C 2.367 178.700 176.300 0.055 0.000 1.149 12 R CA 1.557 57.731 56.100 0.122 0.000 0.962 12 R CB -0.538 29.925 30.300 0.272 0.000 0.856 12 R HN 0.502 nan 8.270 nan 0.000 0.433 13 C N 0.174 119.507 119.300 0.055 0.000 2.799 13 C HA 0.415 4.877 4.460 0.003 0.000 0.267 13 C C 0.381 175.356 174.990 -0.025 0.000 1.257 13 C CA -0.441 58.589 59.018 0.019 0.000 1.702 13 C CB 0.527 28.284 27.740 0.028 0.000 1.934 13 C HN 0.488 nan 8.230 nan 0.000 0.594 14 K N -0.013 120.353 120.400 -0.056 0.000 3.529 14 K HA -0.134 4.188 4.320 0.003 0.000 0.313 14 K C 0.613 177.134 176.600 -0.132 0.000 1.316 14 K CA 1.277 57.507 56.287 -0.095 0.000 0.988 14 K CB -2.528 29.932 32.500 -0.067 0.000 1.252 14 K HN 0.841 nan 8.250 nan 0.000 0.438 15 G N 0.206 108.939 108.800 -0.112 0.000 2.572 15 G HA2 0.523 4.485 3.960 0.003 0.000 0.261 15 G HA3 0.523 4.485 3.960 0.003 0.000 0.261 15 G C 0.588 175.283 174.900 -0.343 0.000 1.197 15 G CA 0.070 45.089 45.100 -0.135 0.000 0.870 15 G HN 0.285 nan 8.290 nan 0.000 0.548 16 G N -1.380 107.214 108.800 -0.344 0.000 2.535 16 G HA2 0.582 4.544 3.960 0.003 0.000 0.303 16 G HA3 0.582 4.544 3.960 0.003 0.000 0.303 16 G C -1.093 173.426 174.900 -0.635 0.000 1.237 16 G CA -0.694 44.066 45.100 -0.566 0.000 0.986 16 G HN 0.363 nan 8.290 nan 0.000 0.494 17 F N -0.519 119.239 119.950 -0.320 0.000 2.507 17 F HA 0.686 5.215 4.527 0.002 0.000 0.327 17 F C 0.702 176.401 175.800 -0.168 0.000 1.068 17 F CA -0.916 56.829 58.000 -0.426 0.000 0.965 17 F CB 1.955 40.209 39.000 -1.244 0.000 1.192 17 F HN 0.584 nan 8.300 nan 0.000 0.476 18 A N 1.843 124.779 122.820 0.192 0.000 2.295 18 A HA 0.772 5.094 4.320 0.003 0.000 0.318 18 A C -2.690 175.118 177.584 0.373 0.000 1.134 18 A CA -1.947 50.230 52.037 0.233 0.000 0.827 18 A CB 0.239 19.335 19.000 0.159 0.000 1.136 18 A HN 0.472 nan 8.150 nan 0.000 0.493 19 P HA 0.267 nan 4.420 nan 0.000 0.265 19 P C 0.599 178.028 177.300 0.216 0.000 1.193 19 P CA 1.826 65.082 63.100 0.262 0.000 0.765 19 P CB 0.928 32.714 31.700 0.143 0.000 0.823 20 A N 1.978 124.925 122.820 0.211 0.000 3.396 20 A HA -0.284 4.038 4.320 0.003 0.000 0.267 20 A C 0.718 178.458 177.584 0.260 0.000 1.139 20 A CA 1.038 53.203 52.037 0.214 0.000 1.115 20 A CB -2.524 16.566 19.000 0.148 0.000 1.133 20 A HN 0.603 nan 8.150 nan 0.000 0.920 21 E N 0.583 120.926 120.200 0.238 0.000 2.415 21 E HA 0.222 4.574 4.350 0.003 0.000 0.263 21 E C 0.256 176.876 176.600 0.033 0.000 0.995 21 E CA -0.081 56.417 56.400 0.162 0.000 0.915 21 E CB 0.312 30.116 29.700 0.174 0.000 0.951 21 E HN 0.381 nan 8.360 nan 0.000 0.449 22 K N 6.158 126.517 120.400 -0.068 0.000 2.363 22 K HA 0.152 4.473 4.320 0.003 0.000 0.289 22 K C -0.107 176.355 176.600 -0.230 0.000 1.063 22 K CA -0.121 55.942 56.287 -0.374 0.000 0.967 22 K CB 0.045 32.348 32.500 -0.328 0.000 0.987 22 K HN 0.478 nan 8.250 nan 0.000 0.473 23 I N 0.245 120.632 120.570 -0.306 0.000 3.294 23 I HA 0.557 4.729 4.170 0.003 0.000 0.311 23 I C -1.022 174.957 176.117 -0.231 0.000 1.111 23 I CA -1.281 59.859 61.300 -0.266 0.000 0.976 23 I CB 1.983 39.653 38.000 -0.551 0.000 1.260 23 I HN 0.097 nan 8.210 nan 0.000 0.474 24 V N 2.325 122.136 119.914 -0.171 0.000 2.540 24 V HA 0.422 4.544 4.120 0.003 0.000 0.302 24 V C -0.615 175.377 176.094 -0.170 0.000 1.035 24 V CA -0.527 61.662 62.300 -0.185 0.000 0.873 24 V CB 1.477 33.158 31.823 -0.237 0.000 0.992 24 V HN 0.776 nan 8.190 nan 0.000 0.428 25 N N 2.624 121.212 118.700 -0.187 0.000 2.444 25 N HA 0.314 5.056 4.740 0.003 0.000 0.262 25 N C -0.971 174.438 175.510 -0.169 0.000 0.974 25 N CA 0.053 53.025 53.050 -0.129 0.000 0.933 25 N CB 1.843 40.272 38.487 -0.098 0.000 1.137 25 N HN 0.649 nan 8.380 nan 0.000 0.498 26 S N 3.477 119.107 115.700 -0.117 0.000 2.596 26 S HA 0.322 4.794 4.470 0.003 0.000 0.318 26 S C -0.373 174.278 174.600 0.084 0.000 1.097 26 S CA -0.481 57.668 58.200 -0.084 0.000 1.080 26 S CB -0.143 62.907 63.200 -0.250 0.000 0.991 26 S HN 0.604 nan 8.310 nan 0.000 0.471 27 N N 3.425 122.164 118.700 0.065 0.000 2.710 27 N HA -0.215 4.526 4.740 0.003 0.000 0.249 27 N C 0.925 176.466 175.510 0.051 0.000 1.059 27 N CA 1.475 54.567 53.050 0.070 0.000 0.720 27 N CB -1.577 36.980 38.487 0.116 0.000 0.983 27 N HN 1.416 nan 8.380 nan 0.000 0.544 28 G N -1.133 107.681 108.800 0.022 0.000 2.199 28 G HA2 -0.332 3.630 3.960 0.003 0.000 0.254 28 G HA3 -0.332 3.630 3.960 0.003 0.000 0.254 28 G C -0.164 174.730 174.900 -0.010 0.000 0.982 28 G CA 0.605 45.707 45.100 0.004 0.000 0.632 28 G HN 0.569 nan 8.290 nan 0.000 0.529 29 E N 0.273 120.477 120.200 0.007 0.000 2.227 29 E HA 0.602 4.954 4.350 0.003 0.000 0.282 29 E C 0.415 176.926 176.600 -0.148 0.000 1.015 29 E CA -0.508 55.843 56.400 -0.082 0.000 0.823 29 E CB 1.187 30.866 29.700 -0.035 0.000 1.081 29 E HN 0.356 nan 8.360 nan 0.000 0.396 30 L N 3.565 124.635 121.223 -0.255 0.000 2.325 30 L HA 0.469 4.811 4.340 0.003 0.000 0.279 30 L C -0.791 175.875 176.870 -0.340 0.000 1.054 30 L CA -0.707 53.999 54.840 -0.222 0.000 0.804 30 L CB 0.375 42.328 42.059 -0.177 0.000 1.200 30 L HN 0.537 nan 8.230 nan 0.000 0.436 31 Y N -0.542 119.729 120.300 -0.048 0.000 2.524 31 Y HA 0.360 4.913 4.550 0.005 0.000 0.347 31 Y C -0.071 175.861 175.900 0.053 0.000 1.005 31 Y CA -0.962 57.181 58.100 0.070 0.000 1.025 31 Y CB 1.424 39.963 38.460 0.131 0.000 1.275 31 Y HN 0.478 nan 8.280 nan 0.000 0.460 32 H N 0.682 120.010 119.070 0.431 0.000 2.852 32 H HA 0.023 4.581 4.556 0.003 0.000 0.362 32 H C 0.774 176.218 175.328 0.194 0.000 1.122 32 H CA 0.453 56.667 56.048 0.276 0.000 1.419 32 H CB 0.870 30.739 29.762 0.179 0.000 1.401 32 H HN 0.755 nan 8.280 nan 0.000 0.609 33 E N 1.135 121.474 120.200 0.231 0.000 2.130 33 E HA -0.245 4.107 4.350 0.003 0.000 0.196 33 E C 1.880 178.562 176.600 0.137 0.000 0.998 33 E CA 1.205 57.693 56.400 0.148 0.000 0.806 33 E CB 0.091 29.840 29.700 0.082 0.000 0.738 33 E HN 0.668 nan 8.360 nan 0.000 0.459 34 Q N -0.052 119.826 119.800 0.130 0.000 2.472 34 Q HA -0.050 4.292 4.340 0.003 0.000 0.208 34 Q C 1.640 177.683 176.000 0.071 0.000 0.958 34 Q CA 0.766 56.605 55.803 0.062 0.000 0.932 34 Q CB 0.031 28.775 28.738 0.010 0.000 1.007 34 Q HN 0.289 nan 8.270 nan 0.000 0.508 35 C N -0.314 119.093 119.300 0.179 0.000 2.791 35 C HA 0.280 4.742 4.460 0.003 0.000 0.288 35 C C 0.770 175.862 174.990 0.171 0.000 1.271 35 C CA -0.609 58.539 59.018 0.215 0.000 1.726 35 C CB -0.699 27.267 27.740 0.376 0.000 2.145 35 C HN 0.461 nan 8.230 nan 0.000 0.572 36 F N 3.704 123.619 119.950 -0.059 0.000 2.573 36 F HA 0.492 5.023 4.527 0.006 0.000 0.349 36 F C 0.167 175.786 175.800 -0.303 0.000 1.213 36 F CA -0.600 57.216 58.000 -0.308 0.000 1.300 36 F CB -0.198 38.612 39.000 -0.317 0.000 1.661 36 F HN 0.107 nan 8.300 nan 0.000 0.616 37 V N 0.578 120.121 119.914 -0.618 0.000 3.188 37 V HA 0.451 4.573 4.120 0.003 0.000 0.305 37 V C -0.373 175.174 176.094 -0.911 0.000 1.232 37 V CA -1.682 60.093 62.300 -0.876 0.000 1.043 37 V CB 0.836 32.458 31.823 -0.335 0.000 1.068 37 V HN 0.346 nan 8.190 nan 0.000 0.439 38 C N 2.408 121.153 119.300 -0.924 0.000 2.634 38 C HA 0.591 5.053 4.460 0.003 0.000 0.418 38 C C 2.070 176.998 174.990 -0.104 0.000 1.373 38 C CA 0.462 59.311 59.018 -0.281 0.000 1.756 38 C CB 0.008 27.712 27.740 -0.059 0.000 2.589 38 C HN 1.547 nan 8.230 nan 0.000 0.602 39 A N 3.373 126.110 122.820 -0.139 0.000 2.125 39 A HA -0.121 4.201 4.320 0.003 0.000 0.219 39 A C 2.100 179.735 177.584 0.084 0.000 1.156 39 A CA 1.929 53.941 52.037 -0.043 0.000 0.671 39 A CB -0.387 18.440 19.000 -0.288 0.000 0.794 39 A HN 0.975 nan 8.150 nan 0.000 0.459 40 Q N -0.795 119.051 119.800 0.077 0.000 2.287 40 Q HA -0.039 4.302 4.340 0.003 0.000 0.201 40 Q C 1.975 177.692 176.000 -0.472 0.000 0.946 40 Q CA 1.831 57.625 55.803 -0.015 0.000 0.868 40 Q CB -0.229 28.646 28.738 0.229 0.000 0.967 40 Q HN 0.784 nan 8.270 nan 0.000 0.516 41 C N -1.685 117.397 119.300 -0.363 0.000 2.912 41 C HA 0.436 4.898 4.460 0.003 0.000 0.274 41 C C 0.352 175.066 174.990 -0.459 0.000 1.248 41 C CA -0.352 58.405 59.018 -0.435 0.000 1.694 41 C CB -0.939 26.713 27.740 -0.147 0.000 2.024 41 C HN 0.509 nan 8.230 nan 0.000 0.605 42 F N -0.405 119.513 119.950 -0.053 0.000 3.006 42 F HA -0.146 4.387 4.527 0.011 0.000 0.289 42 F C 0.465 176.177 175.800 -0.146 0.000 0.772 42 F CA 0.864 58.803 58.000 -0.102 0.000 1.162 42 F CB -2.704 36.262 39.000 -0.056 0.000 1.382 42 F HN 0.381 nan 8.300 nan 0.000 0.406 43 Q N 0.482 120.239 119.800 -0.071 0.000 2.215 43 Q HA 0.458 4.800 4.340 0.003 0.000 0.256 43 Q C 0.463 176.295 176.000 -0.279 0.000 0.972 43 Q CA -0.718 55.018 55.803 -0.112 0.000 0.889 43 Q CB 1.146 29.841 28.738 -0.072 0.000 1.281 43 Q HN 0.438 nan 8.270 nan 0.000 0.456 44 Q N 0.439 120.110 119.800 -0.215 0.000 2.432 44 Q HA 0.100 4.442 4.340 0.003 0.000 0.264 44 Q C -0.707 175.134 176.000 -0.264 0.000 1.035 44 Q CA 0.199 55.831 55.803 -0.285 0.000 0.908 44 Q CB 0.317 29.010 28.738 -0.075 0.000 1.280 44 Q HN 0.301 nan 8.270 nan 0.000 0.455 45 F N 2.647 122.560 119.950 -0.062 0.000 2.506 45 F HA 0.192 4.718 4.527 -0.001 0.000 0.371 45 F C -1.733 174.089 175.800 0.036 0.000 1.078 45 F CA -2.294 55.695 58.000 -0.019 0.000 1.195 45 F CB -0.057 38.910 39.000 -0.056 0.000 1.099 45 F HN 0.281 nan 8.300 nan 0.000 0.548 46 P HA 0.018 nan 4.420 nan 0.000 0.264 46 P C -0.018 177.371 177.300 0.148 0.000 1.193 46 P CA 0.492 63.682 63.100 0.150 0.000 0.763 46 P CB 0.424 32.202 31.700 0.130 0.000 0.810 47 E N 2.577 122.848 120.200 0.119 0.000 3.370 47 E HA -0.259 4.093 4.350 0.003 0.000 0.291 47 E C 1.103 177.769 176.600 0.109 0.000 0.916 47 E CA 1.550 58.007 56.400 0.095 0.000 0.981 47 E CB -2.314 27.426 29.700 0.066 0.000 1.498 47 E HN 0.925 nan 8.360 nan 0.000 0.452 48 G N -0.196 108.716 108.800 0.187 0.000 2.162 48 G HA2 -0.341 3.621 3.960 0.003 0.000 0.260 48 G HA3 -0.341 3.621 3.960 0.003 0.000 0.260 48 G C 0.223 175.199 174.900 0.126 0.000 0.976 48 G CA 0.537 45.797 45.100 0.265 0.000 0.655 48 G HN 0.293 nan 8.290 nan 0.000 0.533 49 L N 0.728 121.954 121.223 0.005 0.000 2.265 49 L HA 0.712 5.054 4.340 0.003 0.000 0.288 49 L C 0.556 177.123 176.870 -0.505 0.000 1.058 49 L CA -1.072 53.589 54.840 -0.299 0.000 0.809 49 L CB 0.474 42.417 42.059 -0.193 0.000 1.179 49 L HN 0.277 nan 8.230 nan 0.000 0.429 50 F N 1.567 120.944 119.950 -0.955 0.000 2.620 50 F HA 0.742 5.270 4.527 0.001 0.000 0.320 50 F C -1.371 173.728 175.800 -1.169 0.000 1.069 50 F CA -1.370 55.945 58.000 -1.140 0.000 0.953 50 F CB 1.195 39.147 39.000 -1.747 0.000 1.322 50 F HN 0.103 nan 8.300 nan 0.000 0.479 51 Y N 0.093 120.371 120.300 -0.038 0.000 2.406 51 Y HA 0.430 4.985 4.550 0.007 0.000 0.340 51 Y C -0.558 175.412 175.900 0.117 0.000 0.975 51 Y CA -1.084 56.873 58.100 -0.238 0.000 1.056 51 Y CB 1.900 39.833 38.460 -0.878 0.000 1.210 51 Y HN 0.589 nan 8.280 nan 0.000 0.448 52 E N 3.101 123.444 120.200 0.239 0.000 2.249 52 E HA 0.379 4.731 4.350 0.003 0.000 0.280 52 E C -1.616 175.280 176.600 0.493 0.000 1.016 52 E CA -0.583 56.027 56.400 0.350 0.000 0.830 52 E CB 1.597 31.433 29.700 0.227 0.000 1.081 52 E HN 0.455 nan 8.360 nan 0.000 0.395 53 F N 1.918 122.069 119.950 0.335 0.000 2.579 53 F HA 0.156 4.689 4.527 0.011 0.000 0.325 53 F C -0.378 175.439 175.800 0.028 0.000 1.162 53 F CA -0.599 57.453 58.000 0.086 0.000 0.946 53 F CB 0.970 39.708 39.000 -0.437 0.000 1.211 53 F HN 0.546 nan 8.300 nan 0.000 0.447 54 E N 4.276 124.132 120.200 -0.573 0.000 2.228 54 E HA -0.243 4.109 4.350 0.003 0.000 0.213 54 E C 1.086 177.613 176.600 -0.122 0.000 1.282 54 E CA 0.983 57.129 56.400 -0.424 0.000 0.707 54 E CB -1.256 28.074 29.700 -0.617 0.000 1.150 54 E HN 1.291 nan 8.360 nan 0.000 0.362 55 G N -0.241 108.536 108.800 -0.038 0.000 2.199 55 G HA2 -0.359 3.603 3.960 0.003 0.000 0.254 55 G HA3 -0.359 3.603 3.960 0.003 0.000 0.254 55 G C 0.281 175.204 174.900 0.039 0.000 0.982 55 G CA 0.555 45.661 45.100 0.010 0.000 0.632 55 G HN 0.327 nan 8.290 nan 0.000 0.529 56 R N -0.063 120.483 120.500 0.077 0.000 2.787 56 R HA 0.668 5.010 4.340 0.003 0.000 0.271 56 R C -0.295 175.957 176.300 -0.080 0.000 0.993 56 R CA -0.791 55.298 56.100 -0.017 0.000 0.993 56 R CB 1.309 31.592 30.300 -0.028 0.000 1.155 56 R HN 0.115 nan 8.270 nan 0.000 0.486 57 K N 1.844 122.073 120.400 -0.285 0.000 2.182 57 K HA 0.379 4.701 4.320 0.003 0.000 0.262 57 K C -1.341 175.124 176.600 -0.224 0.000 0.957 57 K CA -0.480 55.697 56.287 -0.183 0.000 0.842 57 K CB 1.444 33.712 32.500 -0.387 0.000 1.099 57 K HN 0.399 nan 8.250 nan 0.000 0.438 58 Y N 0.314 120.854 120.300 0.400 0.000 2.512 58 Y HA 0.234 4.786 4.550 0.004 0.000 0.348 58 Y C 0.495 176.747 175.900 0.587 0.000 0.990 58 Y CA -1.157 57.264 58.100 0.534 0.000 1.033 58 Y CB 1.093 39.914 38.460 0.602 0.000 1.259 58 Y HN 0.692 nan 8.280 nan 0.000 0.461 59 C N 0.163 119.919 119.300 0.761 0.000 2.705 59 C HA 0.157 4.619 4.460 0.003 0.000 0.382 59 C C 1.878 177.224 174.990 0.594 0.000 1.322 59 C CA -0.317 59.091 59.018 0.649 0.000 2.290 59 C CB 0.660 28.675 27.740 0.459 0.000 2.650 59 C HN 1.102 nan 8.230 nan 0.000 0.695 60 E N 0.116 120.637 120.200 0.535 0.000 2.070 60 E HA -0.323 4.029 4.350 0.003 0.000 0.197 60 E C 1.932 178.673 176.600 0.236 0.000 1.004 60 E CA 2.367 58.974 56.400 0.344 0.000 0.805 60 E CB -0.365 29.501 29.700 0.277 0.000 0.744 60 E HN 0.973 nan 8.360 nan 0.000 0.451 61 H N 0.637 119.802 119.070 0.158 0.000 2.289 61 H HA -0.145 4.393 4.556 -0.029 0.000 0.296 61 H C 1.728 177.087 175.328 0.052 0.000 1.091 61 H CA 2.398 58.492 56.048 0.077 0.000 1.274 61 H CB -0.097 29.700 29.762 0.058 0.000 1.364 61 H HN 0.194 nan 8.280 nan 0.000 0.490 62 D N -0.627 119.830 120.400 0.095 0.000 2.183 62 D HA -0.140 4.502 4.640 0.003 0.000 0.203 62 D C 1.995 178.224 176.300 -0.119 0.000 0.969 62 D CA 0.775 54.757 54.000 -0.030 0.000 0.842 62 D CB -0.420 40.499 40.800 0.198 0.000 0.957 62 D HN 0.363 nan 8.370 nan 0.000 0.484 63 F N 1.936 121.877 119.950 -0.015 0.000 2.134 63 F HA -0.186 4.342 4.527 0.001 0.000 0.299 63 F C 2.354 178.026 175.800 -0.213 0.000 1.097 63 F CA 1.270 59.252 58.000 -0.031 0.000 1.264 63 F CB 0.061 39.134 39.000 0.120 0.000 1.001 63 F HN -0.185 nan 8.300 nan 0.000 0.479 64 Q N -0.488 119.236 119.800 -0.126 0.000 2.119 64 Q HA -0.164 4.178 4.340 0.003 0.000 0.201 64 Q C 2.278 178.050 176.000 -0.379 0.000 0.972 64 Q CA 1.203 56.863 55.803 -0.239 0.000 0.847 64 Q CB -0.482 28.173 28.738 -0.139 0.000 0.903 64 Q HN 0.407 nan 8.270 nan 0.000 0.433 65 M N -0.234 119.089 119.600 -0.461 0.000 2.117 65 M HA -0.086 4.396 4.480 0.003 0.000 0.262 65 M C 2.084 178.052 176.300 -0.554 0.000 1.065 65 M CA 1.392 56.405 55.300 -0.480 0.000 1.114 65 M CB -0.573 31.716 32.600 -0.517 0.000 1.361 65 M HN 0.158 nan 8.290 nan 0.000 0.408 66 L N -3.274 117.455 121.223 -0.823 0.000 2.500 66 L HA 0.049 4.391 4.340 0.003 0.000 0.219 66 L C 1.207 177.296 176.870 -1.301 0.000 1.057 66 L CA 0.215 54.330 54.840 -1.208 0.000 0.854 66 L CB 0.022 40.950 42.059 -1.885 0.000 1.078 66 L HN 0.086 nan 8.230 nan 0.000 0.480 67 F N -0.578 118.843 119.950 -0.881 0.000 2.856 67 F HA 0.424 4.959 4.527 0.014 0.000 0.338 67 F C 1.365 176.592 175.800 -0.955 0.000 1.005 67 F CA -0.718 56.612 58.000 -1.116 0.000 1.155 67 F CB -0.474 37.548 39.000 -1.629 0.000 1.010 67 F HN -0.179 nan 8.300 nan 0.000 0.587 68 A N 0.000 122.332 122.820 -0.813 0.000 2.254 68 A HA 0.000 4.322 4.320 0.003 0.000 0.244 68 A CA 0.000 51.751 52.037 -0.476 0.000 0.836 68 A CB 0.000 18.843 19.000 -0.262 0.000 0.831 68 A HN 0.000 nan 8.150 nan 0.000 0.486