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 2gyb_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.232 176.300 -0.114 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 R N -1.053 119.337 120.500 -0.183 0.000 2.870 2 R HA 0.683 5.023 4.340 -0.000 0.000 0.262 2 R C -1.218 174.782 176.300 -0.499 0.000 1.112 2 R CA -1.095 54.765 56.100 -0.401 0.000 0.976 2 R CB 0.903 30.968 30.300 -0.393 0.000 1.261 2 R HN 0.759 nan 8.270 nan 0.000 0.453 3 H N -0.376 118.487 119.070 -0.345 0.000 2.551 3 H HA 0.383 4.939 4.556 -0.000 0.000 0.358 3 H C -0.791 174.235 175.328 -0.503 0.000 1.151 3 H CA 0.335 56.203 56.048 -0.301 0.000 1.374 3 H CB 0.636 30.251 29.762 -0.245 0.000 1.473 3 H HN 0.381 nan 8.280 nan 0.000 0.574 4 Y N -0.384 119.991 120.300 0.125 0.000 2.552 4 Y HA 0.166 4.716 4.550 0.000 0.000 0.337 4 Y C -0.164 175.766 175.900 0.050 0.000 1.094 4 Y CA -0.846 57.295 58.100 0.069 0.000 1.028 4 Y CB 1.659 40.149 38.460 0.050 0.000 1.321 4 Y HN 0.504 nan 8.280 nan 0.000 0.456 5 E N 3.528 123.870 120.200 0.236 0.000 2.102 5 E HA 0.413 4.763 4.350 -0.000 0.000 0.263 5 E C -1.005 175.664 176.600 0.115 0.000 0.894 5 E CA -0.536 55.945 56.400 0.135 0.000 0.746 5 E CB 1.211 30.975 29.700 0.107 0.000 1.129 5 E HN 0.307 nan 8.360 nan 0.000 0.416 6 I N 4.527 125.163 120.570 0.109 0.000 2.282 6 I HA 0.076 4.247 4.170 -0.000 0.000 0.290 6 I C 0.461 176.677 176.117 0.166 0.000 1.090 6 I CA -0.618 60.737 61.300 0.093 0.000 1.231 6 I CB 0.072 38.125 38.000 0.088 0.000 1.434 6 I HN 0.222 nan 8.210 nan 0.000 0.487 7 V N 4.505 124.501 119.914 0.138 0.000 2.583 7 V HA 0.522 4.642 4.120 -0.000 0.000 0.287 7 V C -0.726 175.534 176.094 0.276 0.000 1.051 7 V CA -0.446 61.957 62.300 0.171 0.000 1.010 7 V CB 1.460 33.364 31.823 0.135 0.000 0.988 7 V HN 0.493 nan 8.190 nan 0.000 0.478 8 F N 6.683 126.727 119.950 0.156 0.000 2.579 8 F HA 0.806 5.333 4.527 0.000 0.000 0.325 8 F C -0.736 175.139 175.800 0.125 0.000 1.162 8 F CA -1.106 57.029 58.000 0.225 0.000 0.946 8 F CB 2.058 41.365 39.000 0.512 0.000 1.211 8 F HN 0.510 nan 8.300 nan 0.000 0.447 9 M N 7.409 126.843 119.600 -0.277 0.000 2.364 9 M HA 0.681 5.161 4.480 -0.000 0.000 0.334 9 M C -1.127 174.972 176.300 -0.335 0.000 1.107 9 M CA -1.023 54.148 55.300 -0.214 0.000 0.988 9 M CB 1.141 33.593 32.600 -0.247 0.000 1.673 9 M HN 0.481 nan 8.290 nan 0.000 0.441 10 V N 1.103 121.018 119.914 0.002 0.000 3.181 10 V HA 0.403 4.523 4.120 -0.000 0.000 0.308 10 V C -0.712 175.479 176.094 0.161 0.000 1.214 10 V CA -0.701 61.651 62.300 0.086 0.000 1.053 10 V CB 2.354 34.406 31.823 0.382 0.000 1.069 10 V HN 0.903 nan 8.190 nan 0.000 0.441 11 H N 5.725 124.838 119.070 0.072 0.000 3.226 11 H HA 0.160 4.716 4.556 -0.000 0.000 0.260 11 H C -1.670 173.707 175.328 0.082 0.000 0.967 11 H CA -0.571 55.516 56.048 0.066 0.000 1.435 11 H CB 1.391 31.177 29.762 0.041 0.000 1.533 11 H HN 0.468 nan 8.280 nan 0.000 0.525 12 P HA -0.094 nan 4.420 nan 0.000 0.228 12 P C 0.261 177.673 177.300 0.186 0.000 1.151 12 P CA 0.733 63.944 63.100 0.184 0.000 0.770 12 P CB 0.378 32.182 31.700 0.172 0.000 0.786 13 D N -0.956 119.654 120.400 0.350 0.000 2.336 13 D HA -0.015 4.625 4.640 -0.000 0.000 0.229 13 D C 0.830 177.186 176.300 0.093 0.000 1.061 13 D CA 0.450 54.588 54.000 0.230 0.000 0.875 13 D CB -0.480 40.503 40.800 0.306 0.000 0.904 13 D HN 0.167 nan 8.370 nan 0.000 0.525 14 Q N 0.464 120.314 119.800 0.084 0.000 2.332 14 Q HA 0.209 4.549 4.340 -0.000 0.000 0.263 14 Q C 0.317 176.312 176.000 -0.009 0.000 0.979 14 Q CA 0.118 55.926 55.803 0.008 0.000 0.885 14 Q CB 0.820 29.569 28.738 0.018 0.000 1.218 14 Q HN -0.061 nan 8.270 nan 0.000 0.405 15 S N 2.244 117.934 115.700 -0.017 0.000 2.713 15 S HA 0.110 4.580 4.470 -0.000 0.000 0.213 15 S C 0.666 175.254 174.600 -0.020 0.000 1.176 15 S CA -0.585 57.606 58.200 -0.016 0.000 1.256 15 S CB -0.037 63.155 63.200 -0.014 0.000 0.951 15 S HN 0.715 nan 8.310 nan 0.000 0.506 16 E N 1.370 121.560 120.200 -0.016 0.000 2.455 16 E HA -0.116 4.234 4.350 -0.000 0.000 0.202 16 E C 1.583 178.173 176.600 -0.017 0.000 1.045 16 E CA 0.639 57.030 56.400 -0.016 0.000 0.872 16 E CB -0.308 29.385 29.700 -0.011 0.000 0.792 16 E HN 0.461 nan 8.360 nan 0.000 0.542 17 Q N -0.224 119.566 119.800 -0.018 0.000 2.472 17 Q HA -0.010 4.330 4.340 -0.000 0.000 0.208 17 Q C 2.060 178.053 176.000 -0.012 0.000 0.958 17 Q CA 0.118 55.912 55.803 -0.014 0.000 0.932 17 Q CB 0.317 29.046 28.738 -0.014 0.000 1.007 17 Q HN 0.097 nan 8.270 nan 0.000 0.508 18 V N 1.395 121.293 119.914 -0.026 0.000 2.261 18 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 18 V C -0.943 175.132 176.094 -0.033 0.000 1.047 18 V CA 1.694 63.969 62.300 -0.042 0.000 1.015 18 V CB -1.260 30.502 31.823 -0.102 0.000 0.642 18 V HN 0.238 nan 8.190 nan 0.000 0.446 19 P HA -0.005 nan 4.420 nan 0.000 0.239 19 P C 1.190 178.475 177.300 -0.025 0.000 1.184 19 P CA 1.285 64.368 63.100 -0.028 0.000 0.760 19 P CB -0.325 31.363 31.700 -0.021 0.000 0.884 20 G N 0.111 108.899 108.800 -0.020 0.000 2.641 20 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.207 20 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.207 20 G C 1.304 176.195 174.900 -0.015 0.000 1.137 20 G CA 0.343 45.434 45.100 -0.015 0.000 0.824 20 G HN 0.289 nan 8.290 nan 0.000 0.547 21 M N 0.056 119.653 119.600 -0.005 0.000 2.159 21 M HA 0.111 4.591 4.480 -0.000 0.000 0.263 21 M C 2.255 178.519 176.300 -0.059 0.000 1.063 21 M CA 1.357 56.659 55.300 0.004 0.000 1.110 21 M CB -0.384 32.267 32.600 0.085 0.000 1.374 21 M HN 0.083 nan 8.290 nan 0.000 0.411 22 I N 1.127 121.645 120.570 -0.087 0.000 2.394 22 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 22 I C 2.139 178.228 176.117 -0.047 0.000 1.136 22 I CA 1.867 63.090 61.300 -0.128 0.000 1.425 22 I CB -0.620 37.284 38.000 -0.160 0.000 1.079 22 I HN 0.443 nan 8.210 nan 0.000 0.425 23 E N 1.329 121.507 120.200 -0.037 0.000 2.077 23 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 23 E C 2.425 179.016 176.600 -0.015 0.000 0.989 23 E CA 1.527 57.915 56.400 -0.020 0.000 0.800 23 E CB -0.379 29.310 29.700 -0.019 0.000 0.746 23 E HN 0.355 nan 8.360 nan 0.000 0.452 24 R N -1.284 119.197 120.500 -0.032 0.000 2.153 24 R HA -0.117 4.223 4.340 -0.000 0.000 0.218 24 R C 2.044 178.270 176.300 -0.124 0.000 1.072 24 R CA 0.882 56.942 56.100 -0.066 0.000 0.990 24 R CB -0.330 29.927 30.300 -0.070 0.000 0.889 24 R HN 0.281 nan 8.270 nan 0.000 0.452 25 Y N 1.523 121.657 120.300 -0.276 0.000 2.097 25 Y HA -0.271 4.279 4.550 0.000 0.000 0.282 25 Y C 2.511 178.323 175.900 -0.148 0.000 1.152 25 Y CA 2.389 60.270 58.100 -0.364 0.000 1.136 25 Y CB -0.709 37.540 38.460 -0.352 0.000 0.975 25 Y HN 0.180 nan 8.280 nan 0.000 0.498 26 T N -1.612 113.081 114.554 0.232 0.000 2.746 26 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 26 T C 2.090 176.845 174.700 0.092 0.000 1.039 26 T CA 1.349 63.554 62.100 0.174 0.000 1.142 26 T CB -1.120 67.792 68.868 0.075 0.000 0.866 26 T HN 0.338 nan 8.240 nan 0.000 0.444 27 A N 1.346 124.184 122.820 0.030 0.000 2.067 27 A HA 0.452 4.772 4.320 -0.000 0.000 0.219 27 A C 2.631 180.210 177.584 -0.008 0.000 1.158 27 A CA 1.528 53.568 52.037 0.005 0.000 0.661 27 A CB -1.039 17.952 19.000 -0.015 0.000 0.801 27 A HN 0.753 nan 8.150 nan 0.000 0.452 28 A N -0.329 122.460 122.820 -0.051 0.000 1.887 28 A HA 0.137 4.457 4.320 -0.000 0.000 0.212 28 A C 2.065 179.726 177.584 0.128 0.000 1.198 28 A CA 0.984 52.982 52.037 -0.066 0.000 0.628 28 A CB -0.511 18.208 19.000 -0.469 0.000 0.847 28 A HN 0.521 nan 8.150 nan 0.000 0.449 29 I N 0.945 121.642 120.570 0.212 0.000 2.361 29 I HA -0.124 4.046 4.170 -0.000 0.000 0.251 29 I C 1.383 177.585 176.117 0.142 0.000 1.133 29 I CA 1.482 62.931 61.300 0.248 0.000 1.413 29 I CB -0.205 37.988 38.000 0.322 0.000 1.073 29 I HN 0.474 nan 8.210 nan 0.000 0.424 30 T N -2.312 112.306 114.554 0.107 0.000 2.816 30 T HA 0.458 4.808 4.350 -0.000 0.000 0.282 30 T C 1.182 175.912 174.700 0.050 0.000 0.993 30 T CA -0.068 62.072 62.100 0.067 0.000 0.994 30 T CB 1.324 70.221 68.868 0.050 0.000 1.025 30 T HN 0.511 nan 8.240 nan 0.000 0.529 31 G N 0.775 109.596 108.800 0.035 0.000 2.609 31 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.235 31 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.235 31 G C 1.192 176.108 174.900 0.026 0.000 1.177 31 G CA 0.486 45.600 45.100 0.024 0.000 0.707 31 G HN 1.682 nan 8.290 nan 0.000 0.513 32 A N 0.645 123.488 122.820 0.039 0.000 2.238 32 A HA 0.542 4.862 4.320 -0.000 0.000 0.208 32 A C 1.001 178.606 177.584 0.036 0.000 1.177 32 A CA 1.911 53.970 52.037 0.036 0.000 0.804 32 A CB -0.353 18.675 19.000 0.048 0.000 0.823 32 A HN 1.658 nan 8.150 nan 0.000 0.482 33 E N -1.579 118.644 120.200 0.038 0.000 2.442 33 E HA -0.123 4.227 4.350 -0.000 0.000 0.177 33 E C 0.068 176.699 176.600 0.051 0.000 1.505 33 E CA 0.338 56.760 56.400 0.037 0.000 0.662 33 E CB -1.437 28.280 29.700 0.029 0.000 1.117 33 E HN 0.747 nan 8.360 nan 0.000 0.375 34 G N 2.932 111.769 108.800 0.062 0.000 2.723 34 G HA2 0.437 4.397 3.960 -0.000 0.000 0.295 34 G HA3 0.437 4.397 3.960 -0.000 0.000 0.295 34 G C -1.215 173.728 174.900 0.072 0.000 1.464 34 G CA -0.658 44.492 45.100 0.084 0.000 1.012 34 G HN 0.130 nan 8.290 nan 0.000 0.522 35 K N 3.304 123.734 120.400 0.050 0.000 2.213 35 K HA 0.536 4.856 4.320 -0.000 0.000 0.270 35 K C -0.205 176.377 176.600 -0.031 0.000 1.002 35 K CA -0.720 55.557 56.287 -0.017 0.000 0.868 35 K CB 0.982 33.429 32.500 -0.089 0.000 1.093 35 K HN 0.403 nan 8.250 nan 0.000 0.454 36 I N 4.727 125.296 120.570 -0.002 0.000 2.428 36 I HA 0.099 4.269 4.170 -0.000 0.000 0.289 36 I C 0.549 176.653 176.117 -0.022 0.000 1.019 36 I CA -0.542 60.801 61.300 0.072 0.000 1.351 36 I CB 1.110 39.157 38.000 0.079 0.000 1.412 36 I HN 0.795 nan 8.210 nan 0.000 0.513 37 H N 3.516 122.610 119.070 0.039 0.000 2.297 37 H HA 0.242 4.798 4.556 -0.000 0.000 0.317 37 H C 0.582 175.908 175.328 -0.004 0.000 1.062 37 H CA 0.477 56.536 56.048 0.020 0.000 1.431 37 H CB 0.053 29.822 29.762 0.011 0.000 1.452 37 H HN 0.390 nan 8.280 nan 0.000 0.565 38 R N 0.520 121.106 120.500 0.142 0.000 2.919 38 R HA 0.472 4.812 4.340 -0.000 0.000 0.260 38 R C -1.792 174.508 176.300 0.001 0.000 1.067 38 R CA -0.876 55.248 56.100 0.040 0.000 1.003 38 R CB 1.318 31.623 30.300 0.009 0.000 1.192 38 R HN 0.227 nan 8.270 nan 0.000 0.488 39 L N 1.600 122.799 121.223 -0.039 0.000 2.438 39 L HA 0.564 4.904 4.340 -0.000 0.000 0.270 39 L C -1.471 175.328 176.870 -0.118 0.000 0.972 39 L CA -0.262 54.529 54.840 -0.082 0.000 0.831 39 L CB 1.939 43.952 42.059 -0.077 0.000 1.273 39 L HN 0.849 nan 8.230 nan 0.000 0.405 40 E N 3.431 123.517 120.200 -0.190 0.000 2.266 40 E HA 0.395 4.745 4.350 -0.000 0.000 0.268 40 E C -1.477 174.921 176.600 -0.337 0.000 0.879 40 E CA -0.677 55.565 56.400 -0.263 0.000 0.762 40 E CB 2.865 32.348 29.700 -0.363 0.000 1.199 40 E HN 0.429 nan 8.360 nan 0.000 0.422 41 D N 2.998 123.232 120.400 -0.276 0.000 2.336 41 D HA 0.072 4.712 4.640 -0.000 0.000 0.248 41 D C -0.033 176.211 176.300 -0.094 0.000 1.326 41 D CA -0.414 53.456 54.000 -0.217 0.000 0.973 41 D CB 0.449 41.190 40.800 -0.098 0.000 1.255 41 D HN 0.541 nan 8.370 nan 0.000 0.558 42 W N 3.301 124.565 121.300 -0.060 0.000 2.421 42 W HA 0.060 4.720 4.660 -0.000 0.000 0.270 42 W C 1.563 178.026 176.519 -0.093 0.000 1.233 42 W CA 1.221 58.509 57.345 -0.095 0.000 1.226 42 W CB -0.730 28.631 29.460 -0.166 0.000 1.121 42 W HN 0.677 nan 8.180 nan 0.000 0.579 43 G N 0.785 109.628 108.800 0.073 0.000 2.525 43 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 43 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 43 G C 0.014 175.054 174.900 0.234 0.000 1.238 43 G CA 0.027 45.178 45.100 0.084 0.000 0.926 43 G HN 0.336 nan 8.290 nan 0.000 0.574 44 R N 0.450 121.139 120.500 0.315 0.000 2.340 44 R HA 0.738 5.078 4.340 -0.000 0.000 0.300 44 R C 0.274 176.654 176.300 0.132 0.000 1.069 44 R CA -0.172 56.103 56.100 0.292 0.000 0.984 44 R CB 0.796 31.236 30.300 0.234 0.000 1.003 44 R HN 0.732 nan 8.270 nan 0.000 0.459 45 R N 1.798 122.380 120.500 0.136 0.000 2.817 45 R HA 0.189 4.529 4.340 -0.000 0.000 0.268 45 R C -0.974 175.363 176.300 0.062 0.000 1.027 45 R CA -1.120 54.944 56.100 -0.059 0.000 0.928 45 R CB 2.065 32.050 30.300 -0.525 0.000 1.228 45 R HN 0.624 nan 8.270 nan 0.000 0.469 46 Q N 1.518 121.306 119.800 -0.019 0.000 2.307 46 Q HA 0.272 4.612 4.340 -0.000 0.000 0.259 46 Q C -0.535 175.478 176.000 0.022 0.000 0.998 46 Q CA -0.159 55.657 55.803 0.021 0.000 0.923 46 Q CB 0.891 29.621 28.738 -0.015 0.000 1.196 46 Q HN 0.249 nan 8.270 nan 0.000 0.416 47 L N 1.519 122.780 121.223 0.062 0.000 2.380 47 L HA 0.139 4.479 4.340 -0.000 0.000 0.273 47 L C 1.238 178.014 176.870 -0.157 0.000 1.138 47 L CA -0.232 54.596 54.840 -0.020 0.000 0.832 47 L CB 0.702 42.781 42.059 0.032 0.000 1.124 47 L HN 0.794 nan 8.230 nan 0.000 0.454 48 A N 3.405 125.992 122.820 -0.389 0.000 2.015 48 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 48 A C 0.239 177.664 177.584 -0.266 0.000 1.163 48 A CA 1.165 52.983 52.037 -0.366 0.000 0.646 48 A CB -0.338 18.374 19.000 -0.479 0.000 0.806 48 A HN 0.644 nan 8.150 nan 0.000 0.448 49 Y N -5.190 115.105 120.300 -0.008 0.000 2.442 49 Y HA 0.631 5.181 4.550 0.000 0.000 0.344 49 Y C -2.379 173.480 175.900 -0.069 0.000 0.976 49 Y CA -4.023 54.054 58.100 -0.039 0.000 1.040 49 Y CB -0.094 38.347 38.460 -0.031 0.000 1.228 49 Y HN -0.124 nan 8.280 nan 0.000 0.451 50 P HA -0.239 nan 4.420 nan 0.000 0.212 50 P C -0.290 177.009 177.300 -0.003 0.000 1.174 50 P CA 2.655 65.707 63.100 -0.080 0.000 0.934 50 P CB -0.105 31.488 31.700 -0.178 0.000 0.791 51 I N -5.631 114.937 120.570 -0.003 0.000 8.585 51 I HA -0.307 3.863 4.170 -0.000 0.000 0.126 51 I C -0.155 175.935 176.117 -0.045 0.000 1.772 51 I CA 0.348 61.629 61.300 -0.031 0.000 2.160 51 I CB -2.258 35.736 38.000 -0.011 0.000 3.704 51 I HN 0.270 nan 8.210 nan 0.000 0.205 52 N N 2.691 121.362 118.700 -0.047 0.000 2.713 52 N HA -0.261 4.479 4.740 -0.000 0.000 0.251 52 N C 0.381 175.874 175.510 -0.029 0.000 1.117 52 N CA 1.672 54.700 53.050 -0.036 0.000 0.770 52 N CB -0.696 37.762 38.487 -0.049 0.000 1.137 52 N HN 0.994 nan 8.380 nan 0.000 0.566 53 K N -3.241 117.137 120.400 -0.037 0.000 3.274 53 K HA -0.237 4.083 4.320 -0.000 0.000 0.300 53 K C -0.587 176.009 176.600 -0.007 0.000 1.230 53 K CA 1.109 57.380 56.287 -0.027 0.000 0.884 53 K CB -1.210 31.296 32.500 0.009 0.000 1.242 53 K HN 0.310 nan 8.250 nan 0.000 0.467 54 L N 0.309 121.510 121.223 -0.036 0.000 2.342 54 L HA 0.343 4.683 4.340 -0.000 0.000 0.276 54 L C 0.918 177.810 176.870 0.037 0.000 0.997 54 L CA -0.391 54.455 54.840 0.011 0.000 0.838 54 L CB 1.045 43.009 42.059 -0.159 0.000 1.224 54 L HN 0.069 nan 8.230 nan 0.000 0.416 55 H N 1.795 120.862 119.070 -0.005 0.000 2.426 55 H HA -0.068 4.489 4.556 0.000 0.000 0.298 55 H C 0.149 175.494 175.328 0.027 0.000 1.107 55 H CA 1.624 57.682 56.048 0.016 0.000 1.298 55 H CB -0.090 29.681 29.762 0.015 0.000 1.377 55 H HN 0.489 nan 8.280 nan 0.000 0.519 56 K N -0.285 120.205 120.400 0.151 0.000 2.210 56 K HA 0.727 5.047 4.320 -0.000 0.000 0.236 56 K C -0.616 176.043 176.600 0.098 0.000 1.016 56 K CA -0.506 55.859 56.287 0.131 0.000 0.913 56 K CB 2.170 34.743 32.500 0.123 0.000 1.141 56 K HN 0.180 nan 8.250 nan 0.000 0.462 57 A N 0.655 123.582 122.820 0.179 0.000 2.597 57 A HA 0.312 4.632 4.320 -0.000 0.000 0.292 57 A C -2.040 175.726 177.584 0.304 0.000 1.057 57 A CA -0.681 51.437 52.037 0.135 0.000 0.674 57 A CB 0.982 19.967 19.000 -0.025 0.000 1.278 57 A HN 0.793 nan 8.150 nan 0.000 0.416 58 H N 0.574 119.737 119.070 0.154 0.000 2.552 58 H HA 0.644 5.200 4.556 -0.000 0.000 0.311 58 H C -1.465 174.030 175.328 0.278 0.000 1.071 58 H CA 0.158 56.370 56.048 0.274 0.000 1.307 58 H CB 0.191 30.096 29.762 0.237 0.000 1.416 58 H HN 0.470 nan 8.280 nan 0.000 0.464 59 Y N 3.856 124.092 120.300 -0.107 0.000 2.334 59 Y HA 0.426 4.976 4.550 0.000 0.000 0.328 59 Y C -0.051 175.746 175.900 -0.171 0.000 1.130 59 Y CA -0.649 57.482 58.100 0.052 0.000 1.163 59 Y CB 1.373 40.083 38.460 0.416 0.000 1.207 59 Y HN 0.485 nan 8.280 nan 0.000 0.471 60 V N 1.051 120.986 119.914 0.034 0.000 3.048 60 V HA 0.756 4.876 4.120 -0.000 0.000 0.303 60 V C -1.797 174.172 176.094 -0.208 0.000 1.214 60 V CA -1.186 61.030 62.300 -0.140 0.000 0.984 60 V CB 2.043 33.829 31.823 -0.062 0.000 1.054 60 V HN 0.462 nan 8.190 nan 0.000 0.430 61 L N 4.362 125.390 121.223 -0.325 0.000 2.406 61 L HA 0.779 5.119 4.340 -0.000 0.000 0.272 61 L C -0.245 176.526 176.870 -0.166 0.000 0.980 61 L CA -0.343 54.329 54.840 -0.280 0.000 0.831 61 L CB 1.980 43.751 42.059 -0.480 0.000 1.253 61 L HN 0.765 nan 8.230 nan 0.000 0.406 62 M N 3.205 122.775 119.600 -0.050 0.000 1.962 62 M HA 0.285 4.765 4.480 -0.000 0.000 0.227 62 M C -0.765 175.590 176.300 0.091 0.000 0.890 62 M CA -0.752 54.551 55.300 0.005 0.000 0.843 62 M CB 0.954 33.555 32.600 0.003 0.000 1.894 62 M HN 0.640 nan 8.290 nan 0.000 0.359 63 N N 1.298 120.037 118.700 0.065 0.000 2.454 63 N HA 0.336 5.076 4.740 -0.000 0.000 0.260 63 N C -0.795 174.864 175.510 0.248 0.000 1.218 63 N CA -0.372 52.735 53.050 0.095 0.000 0.904 63 N CB 1.299 39.764 38.487 -0.037 0.000 1.065 63 N HN 0.372 nan 8.380 nan 0.000 0.462 64 V N 0.408 120.496 119.914 0.290 0.000 3.007 64 V HA 0.419 4.539 4.120 -0.000 0.000 0.311 64 V C -1.171 175.188 176.094 0.441 0.000 1.120 64 V CA -0.991 61.536 62.300 0.379 0.000 0.980 64 V CB 2.056 34.031 31.823 0.253 0.000 1.033 64 V HN 0.924 nan 8.190 nan 0.000 0.429 65 E N 3.842 124.303 120.200 0.436 0.000 2.121 65 E HA 0.735 5.085 4.350 -0.000 0.000 0.255 65 E C -0.718 175.991 176.600 0.181 0.000 0.906 65 E CA -0.278 56.305 56.400 0.305 0.000 0.745 65 E CB 1.154 31.027 29.700 0.290 0.000 1.155 65 E HN 1.005 nan 8.360 nan 0.000 0.424 66 A N 4.692 127.649 122.820 0.227 0.000 2.515 66 A HA 0.686 5.006 4.320 -0.000 0.000 0.296 66 A C -2.753 174.943 177.584 0.188 0.000 1.094 66 A CA -1.797 50.340 52.037 0.166 0.000 0.718 66 A CB 1.299 20.379 19.000 0.133 0.000 1.307 66 A HN 0.460 nan 8.150 nan 0.000 0.408 67 P HA 0.113 nan 4.420 nan 0.000 0.266 67 P C -0.139 177.243 177.300 0.138 0.000 1.193 67 P CA 0.446 63.605 63.100 0.098 0.000 0.770 67 P CB 0.413 32.144 31.700 0.052 0.000 0.836 68 Q N 0.995 120.883 119.800 0.146 0.000 2.444 68 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 68 Q C 1.372 177.403 176.000 0.053 0.000 0.948 68 Q CA 0.806 56.703 55.803 0.157 0.000 0.946 68 Q CB -0.351 28.488 28.738 0.169 0.000 1.027 68 Q HN 0.632 nan 8.270 nan 0.000 0.513 69 E N -1.312 118.908 120.200 0.033 0.000 2.364 69 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 69 E C 1.370 177.964 176.600 -0.011 0.000 0.990 69 E CA 0.523 56.928 56.400 0.009 0.000 0.886 69 E CB 0.111 29.818 29.700 0.012 0.000 0.866 69 E HN 0.173 nan 8.360 nan 0.000 0.493 70 V N 0.585 120.489 119.914 -0.015 0.000 3.643 70 V HA 0.080 4.200 4.120 -0.000 0.000 0.280 70 V C 1.710 177.757 176.094 -0.078 0.000 1.351 70 V CA 0.041 62.322 62.300 -0.031 0.000 1.073 70 V CB 0.134 31.951 31.823 -0.010 0.000 0.863 70 V HN 0.270 nan 8.190 nan 0.000 0.436 71 I N 2.180 122.675 120.570 -0.126 0.000 2.315 71 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 71 I C 2.197 178.185 176.117 -0.214 0.000 1.125 71 I CA 2.541 63.682 61.300 -0.265 0.000 1.392 71 I CB -0.386 37.334 38.000 -0.467 0.000 1.065 71 I HN 0.681 nan 8.210 nan 0.000 0.424 72 D N -0.215 120.105 120.400 -0.133 0.000 2.120 72 D HA -0.204 4.436 4.640 -0.000 0.000 0.202 72 D C 1.676 177.932 176.300 -0.074 0.000 0.972 72 D CA 1.193 55.134 54.000 -0.098 0.000 0.837 72 D CB -0.847 39.916 40.800 -0.062 0.000 0.989 72 D HN 0.518 nan 8.370 nan 0.000 0.469 73 E N 0.179 120.345 120.200 -0.056 0.000 2.409 73 E HA -0.033 4.317 4.350 -0.000 0.000 0.198 73 E C 1.985 178.573 176.600 -0.020 0.000 1.024 73 E CA -0.153 56.229 56.400 -0.031 0.000 0.861 73 E CB 0.111 29.797 29.700 -0.023 0.000 0.788 73 E HN 0.226 nan 8.360 nan 0.000 0.521 74 L N 0.964 122.149 121.223 -0.064 0.000 2.341 74 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 74 L C 1.487 178.269 176.870 -0.146 0.000 1.115 74 L CA 1.615 56.407 54.840 -0.081 0.000 0.820 74 L CB -0.143 41.810 42.059 -0.177 0.000 0.944 74 L HN 0.098 nan 8.230 nan 0.000 0.452 75 E N -0.941 119.174 120.200 -0.141 0.000 2.086 75 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 75 E C 1.876 178.502 176.600 0.044 0.000 0.975 75 E CA 1.245 57.572 56.400 -0.121 0.000 0.813 75 E CB -0.088 29.541 29.700 -0.118 0.000 0.768 75 E HN 0.330 nan 8.360 nan 0.000 0.457 76 T N 0.140 114.718 114.554 0.039 0.000 2.803 76 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 76 T C 2.074 176.847 174.700 0.121 0.000 1.052 76 T CA 1.910 64.050 62.100 0.066 0.000 1.136 76 T CB -0.327 68.555 68.868 0.022 0.000 0.864 76 T HN 0.153 nan 8.240 nan 0.000 0.467 77 T N -0.509 114.141 114.554 0.160 0.000 2.985 77 T HA 0.075 4.425 4.350 -0.000 0.000 0.266 77 T C 1.388 176.238 174.700 0.249 0.000 1.076 77 T CA 0.670 62.865 62.100 0.159 0.000 1.135 77 T CB -0.423 68.519 68.868 0.124 0.000 0.890 77 T HN 0.402 nan 8.240 nan 0.000 0.480 78 F N 1.577 121.552 119.950 0.041 0.000 2.149 78 F HA 0.338 4.865 4.527 -0.000 0.000 0.294 78 F C 2.548 178.418 175.800 0.116 0.000 1.095 78 F CA 0.585 58.632 58.000 0.078 0.000 1.276 78 F CB -0.416 38.602 39.000 0.030 0.000 1.023 78 F HN 0.020 nan 8.300 nan 0.000 0.480 79 R N -0.760 119.905 120.500 0.275 0.000 2.159 79 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 79 R C 2.126 178.522 176.300 0.160 0.000 1.131 79 R CA 1.327 57.519 56.100 0.154 0.000 0.982 79 R CB -0.900 29.463 30.300 0.105 0.000 0.868 79 R HN 0.221 nan 8.270 nan 0.000 0.453 80 F N 2.584 122.565 119.950 0.052 0.000 2.091 80 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 80 F C 0.924 176.739 175.800 0.024 0.000 1.103 80 F CA 1.136 59.153 58.000 0.028 0.000 1.228 80 F CB -0.594 38.417 39.000 0.018 0.000 0.984 80 F HN -0.058 nan 8.300 nan 0.000 0.477 81 N N 1.184 119.903 118.700 0.032 0.000 2.359 81 N HA -0.134 4.606 4.740 -0.000 0.000 0.261 81 N C 0.619 176.072 175.510 -0.095 0.000 1.267 81 N CA 0.696 53.713 53.050 -0.055 0.000 0.864 81 N CB 0.555 39.097 38.487 0.090 0.000 1.063 81 N HN 0.298 nan 8.380 nan 0.000 0.474 82 D N 2.917 123.230 120.400 -0.145 0.000 2.269 82 D HA -0.015 4.625 4.640 -0.000 0.000 0.208 82 D C 1.553 177.837 176.300 -0.027 0.000 0.963 82 D CA 1.303 55.241 54.000 -0.103 0.000 0.864 82 D CB 0.116 40.844 40.800 -0.120 0.000 0.936 82 D HN 0.635 nan 8.370 nan 0.000 0.505 83 A N 0.033 122.859 122.820 0.010 0.000 1.873 83 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 83 A C 1.335 178.956 177.584 0.062 0.000 1.186 83 A CA 0.668 52.748 52.037 0.072 0.000 0.616 83 A CB -0.646 18.421 19.000 0.111 0.000 0.823 83 A HN 0.180 nan 8.150 nan 0.000 0.442 84 V N 0.438 120.358 119.914 0.009 0.000 2.740 84 V HA 0.181 4.301 4.120 -0.000 0.000 0.303 84 V C 1.231 177.221 176.094 -0.174 0.000 1.054 84 V CA 0.596 62.756 62.300 -0.234 0.000 1.106 84 V CB 1.110 32.687 31.823 -0.410 0.000 0.957 84 V HN 0.490 nan 8.190 nan 0.000 0.486 85 I N 5.905 126.344 120.570 -0.218 0.000 2.729 85 I HA 0.328 4.498 4.170 -0.000 0.000 0.256 85 I C 0.901 176.936 176.117 -0.136 0.000 1.115 85 I CA 0.812 62.031 61.300 -0.136 0.000 1.446 85 I CB -0.078 37.856 38.000 -0.110 0.000 1.176 85 I HN 0.853 nan 8.210 nan 0.000 0.446 86 R N 0.221 120.614 120.500 -0.179 0.000 2.774 86 R HA 0.721 5.061 4.340 -0.000 0.000 0.272 86 R C -1.330 174.894 176.300 -0.125 0.000 1.000 86 R CA -0.207 55.820 56.100 -0.122 0.000 0.906 86 R CB 1.354 31.604 30.300 -0.085 0.000 1.227 86 R HN 0.118 nan 8.270 nan 0.000 0.468 87 S N 1.332 117.000 115.700 -0.054 0.000 2.511 87 S HA 0.395 4.865 4.470 -0.000 0.000 0.233 87 S C -0.985 173.602 174.600 -0.022 0.000 1.104 87 S CA -1.040 57.152 58.200 -0.013 0.000 1.129 87 S CB 0.806 64.017 63.200 0.017 0.000 1.159 87 S HN 0.488 nan 8.310 nan 0.000 0.451 88 M N 3.376 122.981 119.600 0.008 0.000 2.129 88 M HA 0.411 4.891 4.480 -0.000 0.000 0.348 88 M C -0.147 176.159 176.300 0.010 0.000 1.116 88 M CA -0.828 54.479 55.300 0.011 0.000 1.022 88 M CB 1.597 34.227 32.600 0.049 0.000 1.599 88 M HN 0.626 nan 8.290 nan 0.000 0.449 89 V N 2.501 122.397 119.914 -0.030 0.000 2.304 89 V HA 0.506 4.626 4.120 -0.000 0.000 0.262 89 V C 0.023 176.142 176.094 0.042 0.000 1.061 89 V CA -0.662 61.612 62.300 -0.043 0.000 0.872 89 V CB 0.002 31.714 31.823 -0.184 0.000 1.077 89 V HN 1.023 nan 8.190 nan 0.000 0.480 90 M N 4.392 124.062 119.600 0.117 0.000 2.247 90 M HA 0.469 4.949 4.480 -0.000 0.000 0.326 90 M C 1.291 177.743 176.300 0.252 0.000 1.134 90 M CA -0.244 55.154 55.300 0.163 0.000 1.136 90 M CB 1.300 34.005 32.600 0.174 0.000 1.454 90 M HN 0.693 nan 8.290 nan 0.000 0.467 91 R N 0.637 121.261 120.500 0.206 0.000 2.126 91 R HA -0.042 4.298 4.340 -0.000 0.000 0.224 91 R C 0.729 177.082 176.300 0.088 0.000 1.128 91 R CA 2.290 58.497 56.100 0.178 0.000 0.895 91 R CB -0.498 29.859 30.300 0.096 0.000 0.817 91 R HN 0.827 nan 8.270 nan 0.000 0.435 92 T N -0.698 113.895 114.554 0.066 0.000 3.175 92 T HA 0.064 4.414 4.350 -0.000 0.000 0.120 92 T C -0.987 173.746 174.700 0.055 0.000 0.818 92 T CA -0.450 61.671 62.100 0.035 0.000 0.721 92 T CB -0.227 68.643 68.868 0.004 0.000 1.629 92 T HN 0.113 nan 8.240 nan 0.000 0.289 93 K N 2.728 123.153 120.400 0.043 0.000 2.336 93 K HA 0.348 4.668 4.320 -0.000 0.000 0.262 93 K C -0.469 176.205 176.600 0.124 0.000 0.992 93 K CA -0.098 56.228 56.287 0.064 0.000 0.927 93 K CB 0.109 32.629 32.500 0.034 0.000 0.956 93 K HN 0.594 nan 8.250 nan 0.000 0.495 94 H N 0.213 119.303 119.070 0.035 0.000 3.240 94 H HA 0.395 4.951 4.556 -0.000 0.000 0.326 94 H C -0.881 174.473 175.328 0.044 0.000 1.015 94 H CA -0.441 55.637 56.048 0.049 0.000 1.504 94 H CB 1.053 30.860 29.762 0.075 0.000 1.754 94 H HN 0.854 nan 8.280 nan 0.000 0.505 95 A N 0.000 122.829 122.820 0.016 0.000 2.254 95 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 95 A CA 0.000 52.074 52.037 0.062 0.000 0.836 95 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 95 A HN 0.000 nan 8.150 nan 0.000 0.486