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 3dbx_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 1 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 2 Q N 3.612 123.456 119.800 0.074 0.000 2.259 2 Q HA 0.691 5.031 4.340 -0.000 0.000 0.249 2 Q C -0.994 175.106 176.000 0.167 0.000 0.914 2 Q CA -0.449 55.454 55.803 0.167 0.000 0.904 2 Q CB 1.524 30.354 28.738 0.153 0.000 1.213 2 Q HN 0.453 nan 8.270 nan 0.000 0.428 3 R N 0.812 121.460 120.500 0.246 0.000 2.574 3 R HA 0.393 4.733 4.340 -0.000 0.000 0.288 3 R C -0.892 175.524 176.300 0.192 0.000 1.004 3 R CA -0.624 55.590 56.100 0.189 0.000 0.895 3 R CB 2.170 32.577 30.300 0.178 0.000 1.191 3 R HN 0.490 nan 8.270 nan 0.000 0.444 4 T N 3.827 118.456 114.554 0.125 0.000 2.897 4 T HA 0.287 4.637 4.350 -0.000 0.000 0.294 4 T C -2.148 172.564 174.700 0.019 0.000 1.004 4 T CA -1.667 60.469 62.100 0.059 0.000 1.106 4 T CB 0.705 69.618 68.868 0.076 0.000 0.949 4 T HN 0.306 nan 8.240 nan 0.000 0.520 5 P HA 0.185 nan 4.420 nan 0.000 0.271 5 P C -0.676 176.636 177.300 0.021 0.000 1.216 5 P CA -0.313 62.784 63.100 -0.005 0.000 0.771 5 P CB 0.499 32.061 31.700 -0.230 0.000 0.864 6 K N 3.226 123.663 120.400 0.060 0.000 2.270 6 K HA 0.376 4.696 4.320 -0.000 0.000 0.276 6 K C -0.580 176.043 176.600 0.038 0.000 1.023 6 K CA -0.418 55.898 56.287 0.049 0.000 0.955 6 K CB 0.133 32.668 32.500 0.059 0.000 0.975 6 K HN 0.422 nan 8.250 nan 0.000 0.471 7 I N 4.001 124.605 120.570 0.056 0.000 2.468 7 I HA 0.184 4.354 4.170 -0.000 0.000 0.285 7 I C -0.881 175.321 176.117 0.141 0.000 1.039 7 I CA -0.562 60.780 61.300 0.071 0.000 1.074 7 I CB 2.021 40.041 38.000 0.033 0.000 1.228 7 I HN 0.546 nan 8.210 nan 0.000 0.436 8 Q N 5.261 125.204 119.800 0.237 0.000 2.321 8 Q HA 0.663 5.003 4.340 -0.000 0.000 0.270 8 Q C -1.333 174.925 176.000 0.431 0.000 1.032 8 Q CA -0.780 55.222 55.803 0.332 0.000 0.784 8 Q CB 3.529 32.496 28.738 0.382 0.000 1.264 8 Q HN 0.390 nan 8.270 nan 0.000 0.448 9 V N 3.820 123.969 119.914 0.392 0.000 2.448 9 V HA 0.622 4.742 4.120 -0.000 0.000 0.295 9 V C -1.141 175.253 176.094 0.501 0.000 1.025 9 V CA -0.701 61.789 62.300 0.317 0.000 0.859 9 V CB 0.563 32.535 31.823 0.248 0.000 0.988 9 V HN 0.725 nan 8.190 nan 0.000 0.431 10 Y N 1.565 121.982 120.300 0.196 0.000 2.656 10 Y HA 0.795 5.345 4.550 -0.000 0.000 0.334 10 Y C -0.226 175.720 175.900 0.077 0.000 1.179 10 Y CA -1.328 56.925 58.100 0.254 0.000 1.050 10 Y CB 0.989 39.555 38.460 0.176 0.000 1.308 10 Y HN 0.554 nan 8.280 nan 0.000 0.456 11 S N 0.581 116.471 115.700 0.316 0.000 2.687 11 S HA 0.497 4.967 4.470 -0.000 0.000 0.283 11 S C 0.768 175.481 174.600 0.188 0.000 1.170 11 S CA -0.574 57.708 58.200 0.137 0.000 1.008 11 S CB 2.224 65.629 63.200 0.342 0.000 1.026 11 S HN 0.931 nan 8.310 nan 0.000 0.541 12 R N 0.774 121.339 120.500 0.107 0.000 2.073 12 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 12 R C 0.300 176.474 176.300 -0.209 0.000 1.134 12 R CA 1.607 57.663 56.100 -0.073 0.000 0.952 12 R CB -0.451 29.773 30.300 -0.127 0.000 0.850 12 R HN 0.826 nan 8.270 nan 0.000 0.433 13 H N -0.734 118.445 119.070 0.182 0.000 2.621 13 H HA 0.366 4.922 4.556 -0.000 0.000 0.360 13 H C -2.279 173.156 175.328 0.177 0.000 1.163 13 H CA -2.753 53.382 56.048 0.145 0.000 1.194 13 H CB 1.168 30.997 29.762 0.112 0.000 1.649 13 H HN 0.002 nan 8.280 nan 0.000 0.532 14 P HA 0.001 nan 4.420 nan 0.000 0.262 14 P C -0.501 176.932 177.300 0.220 0.000 1.182 14 P CA 0.161 63.394 63.100 0.222 0.000 0.761 14 P CB 0.329 32.119 31.700 0.150 0.000 0.795 15 A N 2.650 125.624 122.820 0.256 0.000 2.371 15 A HA 0.559 4.878 4.320 -0.000 0.000 0.257 15 A C 0.404 178.068 177.584 0.133 0.000 1.089 15 A CA 0.102 52.287 52.037 0.247 0.000 0.794 15 A CB -0.128 19.146 19.000 0.457 0.000 1.029 15 A HN 0.553 nan 8.150 nan 0.000 0.488 16 E N 2.259 122.505 120.200 0.078 0.000 2.287 16 E HA 0.463 4.813 4.350 -0.000 0.000 0.274 16 E C -0.932 175.673 176.600 0.009 0.000 0.896 16 E CA -0.944 55.479 56.400 0.037 0.000 0.788 16 E CB 0.553 30.262 29.700 0.016 0.000 1.244 16 E HN 0.714 nan 8.360 nan 0.000 0.408 17 N N 0.794 119.507 118.700 0.022 0.000 2.357 17 N HA 0.316 5.056 4.740 -0.000 0.000 0.257 17 N C 1.400 176.900 175.510 -0.017 0.000 1.250 17 N CA 1.988 55.045 53.050 0.012 0.000 0.862 17 N CB 1.218 39.723 38.487 0.030 0.000 1.066 17 N HN 1.465 nan 8.380 nan 0.000 0.468 18 G N -0.905 107.871 108.800 -0.040 0.000 2.176 18 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 18 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 18 G C 0.192 175.051 174.900 -0.069 0.000 0.979 18 G CA 0.769 45.841 45.100 -0.046 0.000 0.641 18 G HN 0.911 nan 8.290 nan 0.000 0.530 19 K N 0.458 120.802 120.400 -0.094 0.000 2.270 19 K HA 0.883 5.203 4.320 -0.000 0.000 0.255 19 K C 0.517 177.021 176.600 -0.159 0.000 0.936 19 K CA 0.391 56.619 56.287 -0.098 0.000 0.809 19 K CB 1.212 33.671 32.500 -0.069 0.000 1.131 19 K HN 1.713 nan 8.250 nan 0.000 0.427 20 S N 1.683 117.297 115.700 -0.143 0.000 2.576 20 S HA 0.471 4.941 4.470 -0.000 0.000 0.276 20 S C 0.166 174.679 174.600 -0.146 0.000 1.339 20 S CA -0.366 57.718 58.200 -0.194 0.000 1.039 20 S CB 0.567 63.676 63.200 -0.151 0.000 0.902 20 S HN 0.808 nan 8.310 nan 0.000 0.516 21 N N -0.120 118.453 118.700 -0.213 0.000 3.344 21 N HA 0.535 5.275 4.740 -0.000 0.000 0.296 21 N C -2.133 173.378 175.510 0.002 0.000 1.571 21 N CA -0.800 52.268 53.050 0.029 0.000 0.844 21 N CB 1.130 39.566 38.487 -0.085 0.000 1.718 21 N HN 0.634 nan 8.380 nan 0.000 0.589 22 F N 0.826 120.927 119.950 0.251 0.000 2.529 22 F HA 0.498 5.026 4.527 0.000 0.000 0.320 22 F C -0.086 175.655 175.800 -0.098 0.000 1.118 22 F CA -0.822 57.257 58.000 0.132 0.000 0.915 22 F CB 1.725 40.734 39.000 0.015 0.000 1.161 22 F HN 0.219 nan 8.300 nan 0.000 0.445 23 L N 4.680 125.634 121.223 -0.448 0.000 2.289 23 L HA 0.527 4.867 4.340 -0.000 0.000 0.285 23 L C -0.933 175.692 176.870 -0.408 0.000 1.049 23 L CA -0.169 54.136 54.840 -0.891 0.000 0.804 23 L CB 0.564 41.656 42.059 -1.612 0.000 1.195 23 L HN 0.472 nan 8.230 nan 0.000 0.428 24 N N 3.566 121.985 118.700 -0.468 0.000 2.284 24 N HA 0.383 5.123 4.740 -0.000 0.000 0.300 24 N C -1.591 173.717 175.510 -0.336 0.000 1.047 24 N CA -0.318 52.481 53.050 -0.417 0.000 0.821 24 N CB 1.942 39.852 38.487 -0.962 0.000 1.337 24 N HN 0.626 nan 8.380 nan 0.000 0.482 25 c N 3.762 122.330 118.600 -0.052 0.000 2.316 25 c HA 0.420 4.990 4.570 -0.000 0.000 0.324 25 c C -0.915 173.348 174.090 0.288 0.000 1.226 25 c CA -0.734 55.644 56.329 0.083 0.000 1.450 25 c CB -1.279 41.262 42.510 0.052 0.000 2.123 25 c HN 0.671 nan 8.230 nan 0.000 0.454 26 Y N 6.760 127.187 120.300 0.212 0.000 2.353 26 Y HA 0.557 5.107 4.550 -0.000 0.000 0.340 26 Y C -0.053 176.009 175.900 0.271 0.000 0.972 26 Y CA -0.583 57.696 58.100 0.298 0.000 1.157 26 Y CB 1.162 39.865 38.460 0.405 0.000 1.157 26 Y HN 0.660 nan 8.280 nan 0.000 0.495 27 V N 3.977 123.875 119.914 -0.027 0.000 2.417 27 V HA 0.931 5.051 4.120 -0.000 0.000 0.291 27 V C -0.532 175.587 176.094 0.041 0.000 1.024 27 V CA -0.106 62.178 62.300 -0.027 0.000 0.861 27 V CB 0.792 32.583 31.823 -0.052 0.000 0.985 27 V HN 0.847 nan 8.190 nan 0.000 0.436 28 S N 2.225 117.968 115.700 0.072 0.000 2.638 28 S HA 0.849 5.319 4.470 -0.000 0.000 0.274 28 S C 0.651 175.366 174.600 0.192 0.000 1.157 28 S CA 0.010 58.260 58.200 0.082 0.000 0.826 28 S CB 1.224 64.267 63.200 -0.262 0.000 1.139 28 S HN 2.639 nan 8.310 nan 0.000 0.474 29 G N 0.343 109.194 108.800 0.085 0.000 2.153 29 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.252 29 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.252 29 G C -0.214 174.760 174.900 0.123 0.000 0.994 29 G CA 0.679 45.826 45.100 0.078 0.000 0.698 29 G HN 1.674 nan 8.290 nan 0.000 0.521 30 F N -0.607 119.386 119.950 0.071 0.000 2.432 30 F HA 0.899 5.426 4.527 0.000 0.000 0.329 30 F C 0.053 176.017 175.800 0.273 0.000 1.076 30 F CA -1.924 56.090 58.000 0.023 0.000 1.018 30 F CB 1.438 40.265 39.000 -0.287 0.000 1.201 30 F HN 0.158 nan 8.300 nan 0.000 0.489 31 H N 1.599 120.907 119.070 0.397 0.000 3.087 31 H HA 0.367 4.923 4.556 -0.000 0.000 0.348 31 H C -2.971 172.654 175.328 0.495 0.000 1.092 31 H CA -1.670 54.648 56.048 0.449 0.000 1.285 31 H CB 3.032 32.920 29.762 0.210 0.000 1.875 31 H HN 0.427 nan 8.280 nan 0.000 0.512 32 P HA 0.078 nan 4.420 nan 0.000 0.293 32 P C 0.667 178.140 177.300 0.289 0.000 1.298 32 P CA -0.096 63.191 63.100 0.312 0.000 0.757 32 P CB 0.749 32.563 31.700 0.189 0.000 1.262 33 S N -2.941 112.652 115.700 -0.179 0.000 2.470 33 S HA 0.018 4.488 4.470 -0.000 0.000 0.225 33 S C 0.482 175.061 174.600 -0.034 0.000 1.006 33 S CA 0.228 58.137 58.200 -0.484 0.000 0.934 33 S CB -0.835 61.556 63.200 -1.349 0.000 0.778 33 S HN 0.291 nan 8.310 nan 0.000 0.517 34 D N 1.729 122.109 120.400 -0.033 0.000 2.450 34 D HA 0.441 5.081 4.640 -0.000 0.000 0.247 34 D C -0.502 175.805 176.300 0.013 0.000 1.162 34 D CA 0.571 54.550 54.000 -0.036 0.000 0.879 34 D CB 0.754 41.510 40.800 -0.073 0.000 1.163 34 D HN 0.389 nan 8.370 nan 0.000 0.472 35 I N 1.079 121.626 120.570 -0.038 0.000 2.841 35 I HA 0.190 4.360 4.170 -0.000 0.000 0.298 35 I C -1.377 174.662 176.117 -0.129 0.000 1.304 35 I CA -0.641 60.595 61.300 -0.107 0.000 1.019 35 I CB 2.297 40.089 38.000 -0.345 0.000 1.282 35 I HN 0.142 nan 8.210 nan 0.000 0.432 36 E N 5.650 125.753 120.200 -0.162 0.000 2.199 36 E HA 0.655 5.005 4.350 -0.000 0.000 0.265 36 E C -1.970 174.459 176.600 -0.286 0.000 0.882 36 E CA -0.635 55.658 56.400 -0.178 0.000 0.759 36 E CB 2.147 31.774 29.700 -0.121 0.000 1.148 36 E HN 0.384 nan 8.360 nan 0.000 0.412 37 V N 4.488 124.127 119.914 -0.459 0.000 2.577 37 V HA 0.382 4.502 4.120 -0.000 0.000 0.303 37 V C -0.841 174.948 176.094 -0.508 0.000 1.042 37 V CA -0.912 61.000 62.300 -0.647 0.000 0.872 37 V CB 1.905 32.957 31.823 -1.285 0.000 0.998 37 V HN 0.695 nan 8.190 nan 0.000 0.423 38 D N 3.990 124.216 120.400 -0.291 0.000 2.457 38 D HA 0.631 5.271 4.640 -0.000 0.000 0.240 38 D C -0.641 175.584 176.300 -0.125 0.000 1.041 38 D CA -0.335 53.565 54.000 -0.166 0.000 0.861 38 D CB 2.826 43.567 40.800 -0.099 0.000 1.394 38 D HN 0.290 nan 8.370 nan 0.000 0.473 39 L N 1.307 122.489 121.223 -0.069 0.000 2.309 39 L HA 0.527 4.866 4.340 -0.000 0.000 0.282 39 L C -0.261 176.605 176.870 -0.007 0.000 1.036 39 L CA -0.770 54.047 54.840 -0.037 0.000 0.806 39 L CB 1.095 43.131 42.059 -0.038 0.000 1.220 39 L HN 0.103 nan 8.230 nan 0.000 0.429 40 L N 3.073 124.305 121.223 0.015 0.000 2.354 40 L HA 0.588 4.928 4.340 -0.000 0.000 0.269 40 L C -0.442 176.421 176.870 -0.011 0.000 1.005 40 L CA -0.699 54.142 54.840 0.001 0.000 0.819 40 L CB 2.238 44.289 42.059 -0.012 0.000 1.311 40 L HN 0.518 nan 8.230 nan 0.000 0.423 41 K N 2.561 122.910 120.400 -0.085 0.000 2.502 41 K HA 0.299 4.619 4.320 -0.000 0.000 0.254 41 K C -0.553 175.923 176.600 -0.207 0.000 0.947 41 K CA -0.519 55.592 56.287 -0.294 0.000 0.834 41 K CB 0.840 33.221 32.500 -0.199 0.000 1.112 41 K HN 0.644 nan 8.250 nan 0.000 0.427 42 N N 3.122 121.685 118.700 -0.228 0.000 2.716 42 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 42 N C 0.557 176.023 175.510 -0.073 0.000 1.033 42 N CA 1.608 54.584 53.050 -0.124 0.000 0.727 42 N CB -1.269 37.154 38.487 -0.106 0.000 0.950 42 N HN 1.113 nan 8.380 nan 0.000 0.541 43 G N -1.324 107.439 108.800 -0.063 0.000 2.225 43 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.254 43 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.254 43 G C -0.231 174.649 174.900 -0.032 0.000 0.988 43 G CA 0.576 45.654 45.100 -0.037 0.000 0.625 43 G HN 0.549 nan 8.290 nan 0.000 0.527 44 E N 0.412 120.589 120.200 -0.038 0.000 2.179 44 E HA 0.445 4.795 4.350 -0.000 0.000 0.275 44 E C 0.413 177.000 176.600 -0.022 0.000 0.945 44 E CA -1.000 55.384 56.400 -0.027 0.000 0.792 44 E CB 1.545 31.230 29.700 -0.024 0.000 1.125 44 E HN 0.327 nan 8.360 nan 0.000 0.397 45 R N 3.006 123.496 120.500 -0.018 0.000 2.494 45 R HA -0.040 4.300 4.340 -0.000 0.000 0.291 45 R C -0.270 176.029 176.300 -0.002 0.000 0.953 45 R CA 0.267 56.359 56.100 -0.014 0.000 1.098 45 R CB 0.098 30.388 30.300 -0.016 0.000 0.911 45 R HN 0.479 nan 8.270 nan 0.000 0.407 46 I N 4.620 125.194 120.570 0.007 0.000 2.474 46 I HA -0.028 4.142 4.170 -0.000 0.000 0.287 46 I C 1.330 177.455 176.117 0.013 0.000 1.048 46 I CA -0.278 61.035 61.300 0.021 0.000 1.383 46 I CB 1.473 39.497 38.000 0.039 0.000 1.412 46 I HN 0.690 nan 8.210 nan 0.000 0.531 47 E N 4.516 124.724 120.200 0.014 0.000 2.072 47 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 47 E C 0.991 177.597 176.600 0.008 0.000 0.982 47 E CA 1.005 57.411 56.400 0.010 0.000 0.803 47 E CB -0.080 29.626 29.700 0.009 0.000 0.755 47 E HN 0.601 nan 8.360 nan 0.000 0.453 48 K N 1.560 121.963 120.400 0.005 0.000 2.296 48 K HA 0.457 4.777 4.320 -0.000 0.000 0.257 48 K C -0.518 176.070 176.600 -0.021 0.000 1.088 48 K CA -0.248 56.035 56.287 -0.006 0.000 0.980 48 K CB 0.408 32.907 32.500 -0.002 0.000 1.430 48 K HN -0.088 nan 8.250 nan 0.000 0.441 49 V N 2.867 122.765 119.914 -0.026 0.000 2.531 49 V HA 0.416 4.536 4.120 -0.000 0.000 0.301 49 V C -0.496 175.522 176.094 -0.127 0.000 1.034 49 V CA -1.050 61.220 62.300 -0.049 0.000 0.865 49 V CB 1.707 33.555 31.823 0.041 0.000 0.995 49 V HN 0.839 nan 8.190 nan 0.000 0.424 50 E N 2.763 122.719 120.200 -0.407 0.000 2.239 50 E HA 0.655 5.005 4.350 -0.000 0.000 0.261 50 E C -1.036 175.164 176.600 -0.667 0.000 1.016 50 E CA -0.472 55.556 56.400 -0.621 0.000 0.882 50 E CB 2.366 31.540 29.700 -0.877 0.000 1.190 50 E HN 1.000 nan 8.360 nan 0.000 0.415 51 H N -3.181 115.574 119.070 -0.525 0.000 3.017 51 H HA 0.459 5.015 4.556 -0.000 0.000 0.346 51 H C -0.631 174.618 175.328 -0.132 0.000 1.286 51 H CA -0.884 54.877 56.048 -0.479 0.000 1.120 51 H CB 0.547 29.617 29.762 -1.152 0.000 1.860 51 H HN 0.386 nan 8.280 nan 0.000 0.542 52 S N 0.048 115.826 115.700 0.129 0.000 2.655 52 S HA 0.210 4.680 4.470 -0.000 0.000 0.265 52 S C -0.339 174.340 174.600 0.132 0.000 1.240 52 S CA -0.868 57.415 58.200 0.138 0.000 0.986 52 S CB 0.545 63.863 63.200 0.195 0.000 0.985 52 S HN 0.674 nan 8.310 nan 0.000 0.562 53 D N 0.967 121.416 120.400 0.081 0.000 2.351 53 D HA 0.171 4.811 4.640 -0.000 0.000 0.251 53 D C 0.039 176.370 176.300 0.051 0.000 1.137 53 D CA -0.234 53.807 54.000 0.068 0.000 0.879 53 D CB 0.745 41.563 40.800 0.030 0.000 1.181 53 D HN 0.487 nan 8.370 nan 0.000 0.448 54 L N 2.391 123.646 121.223 0.054 0.000 2.601 54 L HA -0.005 4.335 4.340 -0.000 0.000 0.277 54 L C 0.237 177.080 176.870 -0.045 0.000 1.219 54 L CA 1.118 55.965 54.840 0.012 0.000 0.915 54 L CB 0.338 42.401 42.059 0.007 0.000 1.160 54 L HN 0.226 nan 8.230 nan 0.000 0.494 55 S N 3.382 118.927 115.700 -0.257 0.000 2.998 55 S HA 0.865 5.335 4.470 -0.000 0.000 0.323 55 S C -1.184 173.227 174.600 -0.315 0.000 1.141 55 S CA -0.262 57.756 58.200 -0.303 0.000 0.873 55 S CB 0.902 63.852 63.200 -0.417 0.000 1.315 55 S HN 0.580 nan 8.310 nan 0.000 0.637 56 F N -0.506 119.265 119.950 -0.298 0.000 2.645 56 F HA 0.837 5.364 4.527 -0.000 0.000 0.310 56 F C -0.414 175.409 175.800 0.038 0.000 1.102 56 F CA -0.861 57.017 58.000 -0.204 0.000 0.952 56 F CB 0.863 39.639 39.000 -0.374 0.000 1.326 56 F HN 0.357 nan 8.300 nan 0.000 0.456 57 S N -0.103 115.774 115.700 0.295 0.000 2.713 57 S HA 0.531 5.000 4.470 -0.000 0.000 0.277 57 S C 1.291 175.890 174.600 -0.002 0.000 1.168 57 S CA -0.181 58.108 58.200 0.149 0.000 0.994 57 S CB 1.321 64.590 63.200 0.116 0.000 1.054 57 S HN 1.013 nan 8.310 nan 0.000 0.555 58 K N 0.979 121.310 120.400 -0.116 0.000 2.160 58 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 58 K C 1.038 177.391 176.600 -0.411 0.000 1.047 58 K CA 2.027 58.152 56.287 -0.270 0.000 0.930 58 K CB -1.215 31.176 32.500 -0.181 0.000 0.720 58 K HN 0.820 nan 8.250 nan 0.000 0.450 59 D N -3.017 117.249 120.400 -0.222 0.000 2.319 59 D HA -0.034 4.606 4.640 -0.000 0.000 0.230 59 D C 0.148 176.419 176.300 -0.049 0.000 1.094 59 D CA 0.015 53.922 54.000 -0.154 0.000 0.856 59 D CB -0.706 40.077 40.800 -0.029 0.000 0.915 59 D HN 0.702 nan 8.370 nan 0.000 0.517 60 W N 0.149 121.432 121.300 -0.029 0.000 1.828 60 W HA -0.283 4.377 4.660 -0.000 0.000 0.253 60 W C 0.400 176.711 176.519 -0.346 0.000 1.019 60 W CA 0.509 57.718 57.345 -0.226 0.000 0.447 60 W CB -2.409 26.881 29.460 -0.285 0.000 2.033 60 W HN 0.205 nan 8.180 nan 0.000 1.268 61 S N 0.533 116.217 115.700 -0.026 0.000 2.584 61 S HA 0.675 5.145 4.470 -0.000 0.000 0.273 61 S C -0.240 174.177 174.600 -0.304 0.000 1.311 61 S CA -0.728 57.395 58.200 -0.129 0.000 1.034 61 S CB 1.037 64.237 63.200 0.001 0.000 0.939 61 S HN 0.053 nan 8.310 nan 0.000 0.513 62 F N 1.501 121.216 119.950 -0.392 0.000 2.370 62 F HA 0.581 5.108 4.527 -0.000 0.000 0.324 62 F C 0.202 175.620 175.800 -0.635 0.000 1.116 62 F CA -0.613 57.014 58.000 -0.622 0.000 1.123 62 F CB 0.826 39.212 39.000 -1.023 0.000 1.238 62 F HN 0.764 nan 8.300 nan 0.000 0.536 63 Y N -0.472 119.790 120.300 -0.064 0.000 2.562 63 Y HA 0.843 5.393 4.550 -0.000 0.000 0.345 63 Y C -2.008 174.052 175.900 0.267 0.000 1.045 63 Y CA -1.819 56.329 58.100 0.080 0.000 1.028 63 Y CB 1.257 39.756 38.460 0.064 0.000 1.297 63 Y HN 0.500 nan 8.280 nan 0.000 0.463 64 L N 3.212 124.741 121.223 0.510 0.000 2.472 64 L HA 0.509 4.848 4.340 -0.000 0.000 0.260 64 L C -1.767 175.416 176.870 0.521 0.000 0.963 64 L CA -1.038 54.065 54.840 0.439 0.000 0.829 64 L CB 2.636 44.940 42.059 0.409 0.000 1.348 64 L HN 0.770 nan 8.230 nan 0.000 0.408 65 L N 2.606 124.112 121.223 0.473 0.000 2.305 65 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 65 L C -1.371 175.706 176.870 0.346 0.000 1.013 65 L CA 0.111 55.247 54.840 0.494 0.000 0.819 65 L CB 0.961 43.259 42.059 0.398 0.000 1.227 65 L HN 0.299 nan 8.230 nan 0.000 0.417 66 Y N 5.250 125.716 120.300 0.278 0.000 2.361 66 Y HA 0.624 5.174 4.550 0.000 0.000 0.332 66 Y C -0.588 175.432 175.900 0.200 0.000 1.101 66 Y CA -0.088 58.124 58.100 0.186 0.000 1.137 66 Y CB 1.564 40.063 38.460 0.065 0.000 1.207 66 Y HN 0.629 nan 8.280 nan 0.000 0.463 67 Y N -1.147 119.233 120.300 0.134 0.000 2.656 67 Y HA 0.756 5.306 4.550 -0.000 0.000 0.334 67 Y C -1.159 174.790 175.900 0.081 0.000 1.179 67 Y CA -1.293 56.839 58.100 0.055 0.000 1.050 67 Y CB 1.779 40.262 38.460 0.038 0.000 1.308 67 Y HN 0.506 nan 8.280 nan 0.000 0.456 68 T N 0.981 115.660 114.554 0.207 0.000 3.012 68 T HA 0.232 4.582 4.350 -0.000 0.000 0.330 68 T C -1.794 172.901 174.700 -0.008 0.000 1.321 68 T CA -0.664 61.482 62.100 0.076 0.000 1.067 68 T CB 1.500 70.338 68.868 -0.049 0.000 1.235 68 T HN 0.934 nan 8.240 nan 0.000 0.479 69 E N 3.354 123.445 120.200 -0.182 0.000 2.344 69 E HA 0.492 4.842 4.350 -0.000 0.000 0.270 69 E C -0.773 175.734 176.600 -0.155 0.000 1.021 69 E CA -0.350 55.693 56.400 -0.595 0.000 0.887 69 E CB 0.310 29.683 29.700 -0.545 0.000 0.997 69 E HN 0.416 nan 8.360 nan 0.000 0.429 70 F N 0.807 120.481 119.950 -0.460 0.000 2.662 70 F HA 0.528 5.055 4.527 -0.000 0.000 0.312 70 F C -1.357 174.274 175.800 -0.281 0.000 1.113 70 F CA -1.484 56.313 58.000 -0.338 0.000 0.951 70 F CB 1.278 39.991 39.000 -0.478 0.000 1.344 70 F HN 0.113 nan 8.300 nan 0.000 0.462 71 T N 3.782 118.093 114.554 -0.405 0.000 2.842 71 T HA 0.488 4.838 4.350 -0.000 0.000 0.308 71 T C -2.789 171.668 174.700 -0.404 0.000 1.041 71 T CA -1.132 60.704 62.100 -0.439 0.000 0.964 71 T CB 1.075 69.831 68.868 -0.185 0.000 0.972 71 T HN 0.370 nan 8.240 nan 0.000 0.460 72 P HA 0.358 nan 4.420 nan 0.000 0.269 72 P C -0.390 176.937 177.300 0.044 0.000 1.209 72 P CA -0.136 62.864 63.100 -0.166 0.000 0.776 72 P CB 0.586 32.240 31.700 -0.077 0.000 0.876 73 T N 0.763 115.432 114.554 0.192 0.000 2.883 73 T HA 0.151 4.501 4.350 -0.000 0.000 0.301 73 T C 0.978 175.766 174.700 0.147 0.000 1.158 73 T CA -0.503 61.674 62.100 0.129 0.000 1.007 73 T CB 1.634 70.569 68.868 0.111 0.000 1.186 73 T HN 0.317 nan 8.240 nan 0.000 0.499 74 E N 0.658 120.913 120.200 0.092 0.000 2.160 74 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 74 E C 1.349 177.994 176.600 0.075 0.000 0.991 74 E CA 1.161 57.607 56.400 0.076 0.000 0.810 74 E CB 0.106 29.833 29.700 0.046 0.000 0.742 74 E HN 0.407 nan 8.360 nan 0.000 0.466 75 K N 0.317 120.760 120.400 0.070 0.000 2.400 75 K HA 0.029 4.349 4.320 -0.000 0.000 0.194 75 K C -0.127 176.501 176.600 0.048 0.000 1.033 75 K CA 0.250 56.566 56.287 0.049 0.000 1.021 75 K CB 0.474 32.994 32.500 0.034 0.000 0.808 75 K HN 0.012 nan 8.250 nan 0.000 0.505 76 D N 1.500 121.951 120.400 0.084 0.000 2.168 76 D HA 0.063 4.703 4.640 -0.000 0.000 0.246 76 D C -0.747 175.579 176.300 0.043 0.000 1.050 76 D CA -0.140 53.872 54.000 0.019 0.000 0.857 76 D CB 1.578 42.399 40.800 0.035 0.000 1.169 76 D HN 0.069 nan 8.370 nan 0.000 0.453 77 E N 2.010 122.151 120.200 -0.097 0.000 2.179 77 E HA 0.300 4.650 4.350 -0.000 0.000 0.275 77 E C -1.305 175.188 176.600 -0.178 0.000 0.945 77 E CA -0.528 55.873 56.400 0.002 0.000 0.792 77 E CB 0.918 30.624 29.700 0.010 0.000 1.125 77 E HN 0.313 nan 8.360 nan 0.000 0.397 78 Y N 1.208 121.674 120.300 0.275 0.000 2.562 78 Y HA 0.740 5.290 4.550 -0.000 0.000 0.343 78 Y C 0.149 176.154 175.900 0.174 0.000 1.025 78 Y CA -0.434 57.779 58.100 0.188 0.000 1.082 78 Y CB 2.443 40.987 38.460 0.140 0.000 1.264 78 Y HN 0.691 nan 8.280 nan 0.000 0.478 79 A N 0.343 123.291 122.820 0.214 0.000 2.586 79 A HA 0.647 4.967 4.320 -0.000 0.000 0.290 79 A C -1.978 175.644 177.584 0.065 0.000 1.086 79 A CA -0.743 51.377 52.037 0.139 0.000 0.665 79 A CB 1.030 20.081 19.000 0.084 0.000 1.279 79 A HN 0.829 nan 8.150 nan 0.000 0.423 80 c N 0.930 119.554 118.600 0.040 0.000 2.408 80 c HA 0.854 5.424 4.570 -0.000 0.000 0.321 80 c C -0.229 173.841 174.090 -0.034 0.000 1.245 80 c CA -0.471 55.849 56.329 -0.015 0.000 1.523 80 c CB 0.676 43.181 42.510 -0.008 0.000 2.178 80 c HN 0.870 nan 8.230 nan 0.000 0.488 81 R N 4.845 125.300 120.500 -0.076 0.000 2.437 81 R HA 0.757 5.097 4.340 -0.000 0.000 0.310 81 R C -1.834 174.389 176.300 -0.129 0.000 0.955 81 R CA -0.296 55.757 56.100 -0.078 0.000 0.851 81 R CB 1.611 31.871 30.300 -0.066 0.000 1.161 81 R HN 0.654 nan 8.270 nan 0.000 0.446 82 V N 4.421 124.267 119.914 -0.114 0.000 2.487 82 V HA 0.365 4.485 4.120 -0.000 0.000 0.298 82 V C -0.485 175.546 176.094 -0.105 0.000 1.028 82 V CA -0.985 61.225 62.300 -0.150 0.000 0.860 82 V CB 1.795 33.521 31.823 -0.161 0.000 0.991 82 V HN 0.693 nan 8.190 nan 0.000 0.427 83 N N 2.600 121.233 118.700 -0.110 0.000 2.314 83 N HA 0.531 5.271 4.740 -0.000 0.000 0.304 83 N C -1.298 174.200 175.510 -0.019 0.000 1.073 83 N CA -0.372 52.643 53.050 -0.059 0.000 0.822 83 N CB 1.609 40.059 38.487 -0.061 0.000 1.280 83 N HN 0.910 nan 8.380 nan 0.000 0.489 84 H N 1.789 120.796 119.070 -0.105 0.000 3.064 84 H HA 0.157 4.713 4.556 -0.000 0.000 0.352 84 H C -0.032 175.275 175.328 -0.036 0.000 1.260 84 H CA -0.452 55.541 56.048 -0.091 0.000 1.160 84 H CB 1.689 31.378 29.762 -0.121 0.000 1.879 84 H HN 0.262 nan 8.280 nan 0.000 0.544 85 V N 3.251 122.859 119.914 -0.510 0.000 2.688 85 V HA -0.209 3.911 4.120 -0.000 0.000 0.256 85 V C 2.096 178.149 176.094 -0.068 0.000 1.084 85 V CA 2.905 65.056 62.300 -0.249 0.000 1.103 85 V CB -0.557 31.102 31.823 -0.274 0.000 0.688 85 V HN 0.898 nan 8.190 nan 0.000 0.480 86 T N -2.189 112.414 114.554 0.081 0.000 3.118 86 T HA 0.138 4.488 4.350 -0.000 0.000 0.260 86 T C 0.550 175.316 174.700 0.110 0.000 1.139 86 T CA 0.263 62.462 62.100 0.164 0.000 1.085 86 T CB -0.353 68.684 68.868 0.283 0.000 0.934 86 T HN 0.355 nan 8.240 nan 0.000 0.518 87 L N 2.043 123.319 121.223 0.088 0.000 2.317 87 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 87 L C 1.610 178.492 176.870 0.021 0.000 1.024 87 L CA -0.686 54.184 54.840 0.050 0.000 0.810 87 L CB 1.843 43.929 42.059 0.045 0.000 1.240 87 L HN 0.155 nan 8.230 nan 0.000 0.427 88 S N 1.374 117.083 115.700 0.015 0.000 2.414 88 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 88 S C 0.430 175.029 174.600 -0.001 0.000 1.022 88 S CA 0.129 58.333 58.200 0.005 0.000 0.958 88 S CB -0.034 63.170 63.200 0.007 0.000 0.797 88 S HN 0.738 nan 8.310 nan 0.000 0.493 89 Q N 0.170 119.970 119.800 -0.000 0.000 2.456 89 Q HA 0.650 4.990 4.340 -0.000 0.000 0.283 89 Q C -3.437 172.558 176.000 -0.009 0.000 1.084 89 Q CA -2.657 53.142 55.803 -0.006 0.000 0.801 89 Q CB 0.942 29.677 28.738 -0.005 0.000 1.434 89 Q HN -0.043 nan 8.270 nan 0.000 0.419 90 P HA 0.018 nan 4.420 nan 0.000 0.265 90 P C -1.158 176.131 177.300 -0.018 0.000 1.193 90 P CA 0.070 63.154 63.100 -0.025 0.000 0.765 90 P CB 0.463 32.142 31.700 -0.034 0.000 0.823 91 K N 3.241 123.628 120.400 -0.021 0.000 2.227 91 K HA 0.387 4.707 4.320 -0.000 0.000 0.280 91 K C -0.381 176.210 176.600 -0.016 0.000 1.041 91 K CA -0.444 55.835 56.287 -0.013 0.000 0.905 91 K CB 0.276 32.769 32.500 -0.012 0.000 1.068 91 K HN 0.432 nan 8.250 nan 0.000 0.470 92 I N 4.085 124.654 120.570 -0.003 0.000 2.354 92 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 92 I C -0.680 175.452 176.117 0.024 0.000 0.989 92 I CA -1.028 60.275 61.300 0.005 0.000 1.188 92 I CB 1.879 39.883 38.000 0.007 0.000 1.342 92 I HN 0.185 nan 8.210 nan 0.000 0.457 93 V N 6.829 126.766 119.914 0.038 0.000 2.350 93 V HA 0.297 4.417 4.120 -0.000 0.000 0.285 93 V C 0.077 176.232 176.094 0.101 0.000 1.014 93 V CA -0.960 61.381 62.300 0.067 0.000 0.831 93 V CB 1.364 33.233 31.823 0.076 0.000 1.000 93 V HN 0.642 nan 8.190 nan 0.000 0.433 94 K N 3.121 123.585 120.400 0.108 0.000 2.237 94 K HA 0.174 4.494 4.320 -0.000 0.000 0.270 94 K C -0.438 176.302 176.600 0.233 0.000 1.015 94 K CA -0.448 55.929 56.287 0.151 0.000 0.949 94 K CB 1.142 33.706 32.500 0.106 0.000 0.976 94 K HN 0.673 nan 8.250 nan 0.000 0.472 95 W N 4.174 125.535 121.300 0.102 0.000 2.356 95 W HA 0.020 4.680 4.660 -0.000 0.000 0.311 95 W C -0.360 176.231 176.519 0.120 0.000 1.328 95 W CA -0.330 57.084 57.345 0.115 0.000 1.251 95 W CB 0.297 29.837 29.460 0.134 0.000 1.280 95 W HN 0.436 nan 8.180 nan 0.000 0.524 96 D N 5.611 125.912 120.400 -0.165 0.000 2.316 96 D HA 0.120 4.760 4.640 -0.000 0.000 0.245 96 D C 1.276 177.130 176.300 -0.742 0.000 1.171 96 D CA -0.082 53.717 54.000 -0.334 0.000 0.856 96 D CB 0.894 41.632 40.800 -0.105 0.000 1.090 96 D HN 0.586 nan 8.370 nan 0.000 0.476 97 R N 2.545 122.470 120.500 -0.957 0.000 2.249 97 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 97 R C 0.415 176.529 176.300 -0.310 0.000 1.121 97 R CA 0.744 56.248 56.100 -0.994 0.000 0.997 97 R CB 0.159 30.048 30.300 -0.684 0.000 0.867 97 R HN 0.443 nan 8.270 nan 0.000 0.465 98 D N 0.026 120.310 120.400 -0.194 0.000 2.378 98 D HA -0.025 4.615 4.640 -0.000 0.000 0.222 98 D C 0.402 176.727 176.300 0.042 0.000 0.980 98 D CA 1.070 55.042 54.000 -0.046 0.000 0.907 98 D CB 0.162 40.937 40.800 -0.042 0.000 0.899 98 D HN 0.068 nan 8.370 nan 0.000 0.527 99 M N 0.000 119.654 119.600 0.090 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.447 55.300 0.245 0.000 0.988 99 M CB 0.000 32.754 32.600 0.257 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411