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 3k81_1_D DATA FIRST_RESID 21 DATA SEQUENCE SVNSVTLVGV VHDIQSGFVY EDAVTQFTLT TTSIDTXXXX XEVVVEKDHH DATA SEQUENCE TIRCFGELFS AEVKQKVKEG NVVCVNGRLR LSPQLEPSCN KHFYFPYIQV DATA SEQUENCE QPPHGQVAVI H 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.581 174.600 -0.032 0.000 1.055 21 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 21 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 22 V N 1.491 121.386 119.914 -0.031 0.000 2.521 22 V HA 0.666 4.785 4.120 -0.002 0.000 0.286 22 V C -0.192 175.877 176.094 -0.041 0.000 1.034 22 V CA 0.029 62.308 62.300 -0.035 0.000 1.045 22 V CB 1.049 32.853 31.823 -0.031 0.000 0.974 22 V HN 0.640 nan 8.190 nan 0.000 0.480 23 N N 4.760 123.431 118.700 -0.049 0.000 2.342 23 N HA 0.610 5.349 4.740 -0.002 0.000 0.293 23 N C -1.060 174.413 175.510 -0.062 0.000 1.026 23 N CA 0.085 53.099 53.050 -0.059 0.000 0.857 23 N CB 2.027 40.472 38.487 -0.071 0.000 1.256 23 N HN 0.965 nan 8.380 nan 0.000 0.484 24 S N 2.256 117.918 115.700 -0.063 0.000 2.550 24 S HA 0.780 5.249 4.470 -0.002 0.000 0.270 24 S C -1.827 172.732 174.600 -0.067 0.000 1.145 24 S CA -0.470 57.694 58.200 -0.060 0.000 0.852 24 S CB 0.854 64.026 63.200 -0.046 0.000 1.119 24 S HN 0.226 nan 8.310 nan 0.000 0.465 25 V N 2.109 121.984 119.914 -0.066 0.000 3.087 25 V HA 0.755 4.874 4.120 -0.002 0.000 0.306 25 V C -0.693 175.369 176.094 -0.053 0.000 1.187 25 V CA -0.521 61.734 62.300 -0.076 0.000 0.999 25 V CB 2.464 34.224 31.823 -0.106 0.000 1.049 25 V HN 0.968 nan 8.190 nan 0.000 0.431 26 T N 4.399 118.920 114.554 -0.054 0.000 2.991 26 T HA 0.725 5.074 4.350 -0.002 0.000 0.303 26 T C -1.194 173.488 174.700 -0.030 0.000 1.015 26 T CA -0.261 61.823 62.100 -0.027 0.000 1.007 26 T CB 1.011 69.870 68.868 -0.015 0.000 1.034 26 T HN 0.419 nan 8.240 nan 0.000 0.446 27 L N 2.993 124.215 121.223 -0.002 0.000 2.409 27 L HA 0.883 5.222 4.340 -0.002 0.000 0.262 27 L C -1.136 175.772 176.870 0.064 0.000 0.992 27 L CA -1.112 53.739 54.840 0.019 0.000 0.817 27 L CB 2.462 44.525 42.059 0.007 0.000 1.350 27 L HN 0.331 nan 8.230 nan 0.000 0.411 28 V N 1.178 121.139 119.914 0.079 0.000 2.668 28 V HA 0.957 5.076 4.120 -0.002 0.000 0.304 28 V C -0.048 176.107 176.094 0.100 0.000 1.071 28 V CA -0.209 62.140 62.300 0.082 0.000 0.894 28 V CB 1.597 33.453 31.823 0.056 0.000 1.008 28 V HN 0.995 nan 8.190 nan 0.000 0.425 29 G N 2.715 111.578 108.800 0.104 0.000 2.324 29 G HA2 0.425 4.383 3.960 -0.002 0.000 0.293 29 G HA3 0.425 4.383 3.960 -0.002 0.000 0.293 29 G C -1.322 173.632 174.900 0.090 0.000 1.297 29 G CA -0.417 44.747 45.100 0.107 0.000 0.853 29 G HN 0.619 nan 8.290 nan 0.000 0.535 30 V N -0.056 119.908 119.914 0.084 0.000 2.715 30 V HA 0.426 4.545 4.120 -0.002 0.000 0.299 30 V C 0.798 176.803 176.094 -0.149 0.000 1.054 30 V CA -0.408 61.872 62.300 -0.034 0.000 1.077 30 V CB 1.197 33.030 31.823 0.018 0.000 0.972 30 V HN 0.638 nan 8.190 nan 0.000 0.484 31 V N 4.689 124.408 119.914 -0.324 0.000 2.617 31 V HA 0.566 4.684 4.120 -0.002 0.000 0.298 31 V C -0.120 175.609 176.094 -0.609 0.000 1.048 31 V CA -0.459 61.696 62.300 -0.241 0.000 0.964 31 V CB 1.304 32.999 31.823 -0.213 0.000 1.004 31 V HN 0.957 nan 8.190 nan 0.000 0.466 32 H N 1.088 120.244 119.070 0.144 0.000 2.990 32 H HA 0.284 4.839 4.556 -0.002 0.000 0.343 32 H C -0.915 174.476 175.328 0.105 0.000 1.270 32 H CA -0.800 55.293 56.048 0.076 0.000 1.118 32 H CB 1.539 31.317 29.762 0.026 0.000 1.861 32 H HN 0.693 nan 8.280 nan 0.000 0.544 33 D N 1.219 121.734 120.400 0.192 0.000 2.810 33 D HA -0.172 4.466 4.640 -0.002 0.000 0.224 33 D C -0.240 176.146 176.300 0.144 0.000 1.222 33 D CA 0.688 54.765 54.000 0.129 0.000 0.698 33 D CB -1.223 39.641 40.800 0.107 0.000 0.961 33 D HN 0.258 nan 8.370 nan 0.000 0.403 34 I N 1.007 121.640 120.570 0.105 0.000 2.471 34 I HA 0.056 4.225 4.170 -0.002 0.000 0.286 34 I C 0.955 177.109 176.117 0.061 0.000 1.079 34 I CA 0.592 61.949 61.300 0.094 0.000 1.398 34 I CB 0.630 38.619 38.000 -0.018 0.000 1.403 34 I HN 0.008 nan 8.210 nan 0.000 0.530 35 Q N 3.807 123.651 119.800 0.073 0.000 2.416 35 Q HA 0.576 4.914 4.340 -0.002 0.000 0.281 35 Q C -0.613 175.396 176.000 0.017 0.000 1.067 35 Q CA -0.819 55.007 55.803 0.038 0.000 0.809 35 Q CB 2.252 31.015 28.738 0.042 0.000 1.418 35 Q HN 0.633 nan 8.270 nan 0.000 0.411 36 S N -0.336 115.364 115.700 -0.000 0.000 2.301 36 S HA 0.860 5.329 4.470 -0.002 0.000 0.245 36 S C 0.227 174.816 174.600 -0.018 0.000 1.191 36 S CA 0.172 58.356 58.200 -0.027 0.000 1.032 36 S CB 0.436 63.622 63.200 -0.022 0.000 1.104 36 S HN 0.971 nan 8.310 nan 0.000 0.453 37 G N -0.076 108.726 108.800 0.003 0.000 2.655 37 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.680 37 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.680 37 G C -1.178 173.743 174.900 0.035 0.000 1.302 37 G CA -0.866 44.299 45.100 0.108 0.000 0.872 37 G HN 0.410 nan 8.290 nan 0.000 0.540 38 F N -0.325 119.609 119.950 -0.026 0.000 2.480 38 F HA 0.700 5.225 4.527 -0.003 0.000 0.329 38 F C 1.281 177.067 175.800 -0.022 0.000 1.091 38 F CA -0.111 57.878 58.000 -0.018 0.000 0.972 38 F CB 1.541 40.541 39.000 0.001 0.000 1.150 38 F HN 0.746 nan 8.300 nan 0.000 0.467 39 V N 1.918 121.905 119.914 0.122 0.000 3.489 39 V HA 0.318 4.436 4.120 -0.002 0.000 0.297 39 V C 0.470 176.673 176.094 0.181 0.000 1.071 39 V CA -0.419 61.954 62.300 0.122 0.000 1.074 39 V CB -0.472 31.447 31.823 0.160 0.000 1.188 39 V HN 0.846 nan 8.190 nan 0.000 0.458 40 Y N 0.385 120.762 120.300 0.127 0.000 2.764 40 Y HA 0.472 5.021 4.550 -0.002 0.000 0.390 40 Y C 1.350 177.339 175.900 0.148 0.000 1.406 40 Y CA 1.056 59.221 58.100 0.109 0.000 1.916 40 Y CB -2.195 36.309 38.460 0.073 0.000 1.392 40 Y HN 2.591 nan 8.280 nan 0.000 0.447 41 E N 1.013 121.328 120.200 0.192 0.000 2.252 41 E HA -0.044 4.304 4.350 -0.002 0.000 0.199 41 E C -0.665 176.136 176.600 0.334 0.000 1.352 41 E CA 1.054 57.606 56.400 0.254 0.000 0.682 41 E CB -1.959 27.819 29.700 0.130 0.000 1.142 41 E HN 1.170 nan 8.360 nan 0.000 0.367 42 D N -1.561 119.099 120.400 0.433 0.000 2.548 42 D HA 0.569 5.208 4.640 -0.002 0.000 0.214 42 D C -0.001 176.191 176.300 -0.181 0.000 1.345 42 D CA 0.454 54.563 54.000 0.182 0.000 0.945 42 D CB 1.127 42.070 40.800 0.240 0.000 1.499 42 D HN 1.176 nan 8.370 nan 0.000 0.579 43 A N 2.014 124.507 122.820 -0.546 0.000 2.526 43 A HA 0.432 4.751 4.320 -0.002 0.000 0.267 43 A C 0.191 177.516 177.584 -0.431 0.000 1.095 43 A CA 0.300 51.822 52.037 -0.859 0.000 0.775 43 A CB 0.068 18.689 19.000 -0.632 0.000 1.036 43 A HN 0.298 nan 8.150 nan 0.000 0.510 44 V N 2.362 122.019 119.914 -0.428 0.000 3.046 44 V HA 0.727 4.846 4.120 -0.002 0.000 0.316 44 V C 0.238 176.183 176.094 -0.248 0.000 1.104 44 V CA -0.478 61.582 62.300 -0.399 0.000 1.006 44 V CB 2.542 34.068 31.823 -0.496 0.000 1.058 44 V HN 0.807 nan 8.190 nan 0.000 0.440 45 T N 2.538 116.978 114.554 -0.189 0.000 3.160 45 T HA 0.281 4.630 4.350 -0.002 0.000 0.346 45 T C -0.430 174.301 174.700 0.051 0.000 1.027 45 T CA -0.577 61.485 62.100 -0.063 0.000 1.287 45 T CB 0.530 69.361 68.868 -0.061 0.000 0.997 45 T HN 0.821 nan 8.240 nan 0.000 0.518 46 Q N 2.252 122.081 119.800 0.048 0.000 2.185 46 Q HA 0.865 5.204 4.340 -0.002 0.000 0.225 46 Q C -0.596 175.561 176.000 0.262 0.000 0.983 46 Q CA -0.845 55.011 55.803 0.089 0.000 0.950 46 Q CB 1.343 30.096 28.738 0.025 0.000 1.176 46 Q HN 0.549 nan 8.270 nan 0.000 0.510 47 F N -3.944 116.044 119.950 0.063 0.000 2.769 47 F HA 0.411 4.936 4.527 -0.003 0.000 0.313 47 F C -1.618 174.245 175.800 0.106 0.000 1.146 47 F CA -1.052 56.988 58.000 0.067 0.000 0.934 47 F CB 1.092 40.112 39.000 0.033 0.000 1.283 47 F HN 0.459 nan 8.300 nan 0.000 0.443 48 T N 3.020 117.731 114.554 0.260 0.000 2.845 48 T HA 0.525 4.874 4.350 -0.002 0.000 0.288 48 T C -0.814 174.077 174.700 0.318 0.000 0.980 48 T CA -0.364 61.853 62.100 0.195 0.000 1.071 48 T CB 1.165 70.144 68.868 0.185 0.000 0.941 48 T HN 0.734 nan 8.240 nan 0.000 0.487 49 L N 3.932 125.292 121.223 0.228 0.000 2.356 49 L HA 0.343 4.681 4.340 -0.002 0.000 0.264 49 L C -0.054 176.964 176.870 0.247 0.000 1.029 49 L CA -0.493 54.520 54.840 0.289 0.000 0.897 49 L CB 0.593 42.823 42.059 0.285 0.000 1.256 49 L HN 0.613 nan 8.230 nan 0.000 0.444 50 T N 1.864 116.607 114.554 0.315 0.000 2.799 50 T HA 0.235 4.584 4.350 -0.002 0.000 0.296 50 T C 0.273 175.073 174.700 0.166 0.000 0.947 50 T CA -0.082 62.189 62.100 0.286 0.000 1.141 50 T CB 0.424 69.548 68.868 0.428 0.000 0.891 50 T HN 0.649 nan 8.240 nan 0.000 0.533 51 T N 0.539 115.130 114.554 0.061 0.000 2.807 51 T HA 0.481 4.829 4.350 -0.002 0.000 0.279 51 T C -0.013 174.713 174.700 0.043 0.000 0.993 51 T CA -0.911 61.251 62.100 0.103 0.000 0.970 51 T CB 1.302 70.302 68.868 0.219 0.000 0.950 51 T HN 0.325 nan 8.240 nan 0.000 0.441 52 T N 3.046 117.631 114.554 0.052 0.000 2.780 52 T HA 0.452 4.801 4.350 -0.002 0.000 0.294 52 T C 0.006 174.723 174.700 0.028 0.000 0.949 52 T CA -0.406 61.711 62.100 0.029 0.000 1.074 52 T CB 0.527 69.416 68.868 0.034 0.000 0.910 52 T HN 0.679 nan 8.240 nan 0.000 0.501 53 S N 2.203 117.912 115.700 0.013 0.000 2.395 53 S HA 0.377 4.846 4.470 -0.002 0.000 0.207 53 S C 0.627 175.231 174.600 0.006 0.000 1.454 53 S CA -0.672 57.537 58.200 0.015 0.000 1.211 53 S CB 0.184 63.395 63.200 0.018 0.000 1.093 53 S HN 0.853 nan 8.310 nan 0.000 0.472 54 I N 1.126 121.701 120.570 0.008 0.000 2.948 54 I HA 0.395 4.563 4.170 -0.002 0.000 0.284 54 I C 0.713 176.832 176.117 0.003 0.000 1.181 54 I CA 0.020 61.323 61.300 0.005 0.000 1.372 54 I CB -1.826 36.178 38.000 0.007 0.000 1.443 54 I HN 0.786 nan 8.210 nan 0.000 0.554 55 D N 4.387 124.787 120.400 0.000 0.000 2.390 55 D HA 0.568 5.207 4.640 -0.002 0.000 0.236 55 D C 0.967 177.268 176.300 0.001 0.000 1.189 55 D CA 0.385 54.385 54.000 -0.000 0.000 0.887 55 D CB 0.193 40.991 40.800 -0.003 0.000 1.198 55 D HN 1.754 nan 8.370 nan 0.000 0.444 63 V N -0.354 119.560 119.914 0.001 0.000 2.763 63 V HA 0.898 5.017 4.120 -0.002 0.000 0.257 63 V C -0.054 176.041 176.094 0.001 0.000 0.906 63 V CA 0.268 62.569 62.300 0.001 0.000 0.894 63 V CB 0.611 32.435 31.823 0.002 0.000 1.052 63 V HN 2.186 nan 8.190 nan 0.000 0.491 64 V N 2.297 122.212 119.914 0.001 0.000 3.147 64 V HA 0.939 5.057 4.120 -0.002 0.000 0.299 64 V C -1.124 174.970 176.094 -0.001 0.000 1.302 64 V CA -0.692 61.608 62.300 -0.000 0.000 1.015 64 V CB 1.935 33.756 31.823 -0.002 0.000 1.086 64 V HN 1.535 nan 8.190 nan 0.000 0.437 65 V N 2.405 122.318 119.914 -0.001 0.000 2.914 65 V HA 0.899 5.018 4.120 -0.002 0.000 0.314 65 V C -0.509 175.579 176.094 -0.009 0.000 1.084 65 V CA -0.137 62.161 62.300 -0.002 0.000 0.963 65 V CB 1.962 33.787 31.823 0.003 0.000 1.025 65 V HN 1.265 nan 8.190 nan 0.000 0.432 66 E N 4.610 124.801 120.200 -0.015 0.000 2.227 66 E HA 0.588 4.936 4.350 -0.002 0.000 0.268 66 E C -1.390 175.181 176.600 -0.048 0.000 0.907 66 E CA -0.939 55.441 56.400 -0.032 0.000 0.786 66 E CB 2.631 32.313 29.700 -0.031 0.000 1.191 66 E HN 0.597 nan 8.360 nan 0.000 0.411 67 K N 1.063 121.404 120.400 -0.098 0.000 2.306 67 K HA 0.395 4.714 4.320 -0.002 0.000 0.236 67 K C -1.267 175.150 176.600 -0.305 0.000 1.013 67 K CA -0.872 55.316 56.287 -0.165 0.000 0.857 67 K CB 1.462 33.864 32.500 -0.163 0.000 1.214 67 K HN 0.476 nan 8.250 nan 0.000 0.449 68 D N 1.600 121.761 120.400 -0.399 0.000 2.375 68 D HA 0.128 4.766 4.640 -0.002 0.000 0.241 68 D C -1.267 174.540 176.300 -0.823 0.000 1.361 68 D CA -0.519 53.166 54.000 -0.526 0.000 0.995 68 D CB 0.903 41.573 40.800 -0.216 0.000 1.312 68 D HN 0.442 nan 8.370 nan 0.000 0.576 69 H N 2.236 121.062 119.070 -0.408 0.000 2.782 69 H HA 0.205 4.759 4.556 -0.002 0.000 0.285 69 H C 0.185 175.302 175.328 -0.352 0.000 1.093 69 H CA 0.140 55.992 56.048 -0.325 0.000 1.410 69 H CB 0.421 30.108 29.762 -0.125 0.000 1.439 69 H HN 0.334 nan 8.280 nan 0.000 0.469 70 H N 2.055 121.191 119.070 0.110 0.000 2.476 70 H HA 0.141 4.696 4.556 -0.002 0.000 0.328 70 H C 0.215 175.525 175.328 -0.030 0.000 1.073 70 H CA -0.604 55.453 56.048 0.014 0.000 1.229 70 H CB 0.998 30.746 29.762 -0.023 0.000 1.432 70 H HN 0.407 nan 8.280 nan 0.000 0.477 71 T N 5.462 120.053 114.554 0.061 0.000 2.775 71 T HA 0.109 4.458 4.350 -0.002 0.000 0.281 71 T C 0.946 175.600 174.700 -0.077 0.000 0.908 71 T CA -0.409 61.696 62.100 0.009 0.000 1.123 71 T CB -0.555 68.368 68.868 0.091 0.000 0.879 71 T HN 0.287 nan 8.240 nan 0.000 0.547 72 I N 4.154 124.530 120.570 -0.324 0.000 2.325 72 I HA 0.350 4.519 4.170 -0.002 0.000 0.291 72 I C 0.629 176.584 176.117 -0.270 0.000 1.019 72 I CA -0.365 60.675 61.300 -0.433 0.000 1.302 72 I CB 0.596 37.971 38.000 -1.042 0.000 1.401 72 I HN 0.461 nan 8.210 nan 0.000 0.485 73 R N 5.655 126.181 120.500 0.042 0.000 2.371 73 R HA 0.469 4.807 4.340 -0.002 0.000 0.312 73 R C -1.336 175.040 176.300 0.127 0.000 0.980 73 R CA -0.328 55.827 56.100 0.093 0.000 0.867 73 R CB 0.939 31.408 30.300 0.281 0.000 1.163 73 R HN 0.681 nan 8.270 nan 0.000 0.492 74 C N 5.813 125.145 119.300 0.053 0.000 2.325 74 C HA 0.469 4.928 4.460 -0.002 0.000 0.347 74 C C -0.134 174.868 174.990 0.019 0.000 1.263 74 C CA -0.605 58.553 59.018 0.232 0.000 1.806 74 C CB -0.915 26.985 27.740 0.266 0.000 2.405 74 C HN 0.644 nan 8.230 nan 0.000 0.537 75 F N 0.716 120.819 119.950 0.256 0.000 2.525 75 F HA 0.738 5.264 4.527 -0.002 0.000 0.346 75 F C 1.045 176.965 175.800 0.201 0.000 1.072 75 F CA 0.120 58.217 58.000 0.161 0.000 1.033 75 F CB 0.364 39.429 39.000 0.108 0.000 1.324 75 F HN 0.821 nan 8.300 nan 0.000 0.491 76 G N 1.585 110.579 108.800 0.324 0.000 2.905 76 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.245 76 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.245 76 G C 0.468 175.466 174.900 0.164 0.000 1.004 76 G CA 0.181 45.411 45.100 0.217 0.000 1.089 76 G HN 0.862 nan 8.290 nan 0.000 0.456 77 E N 0.624 120.871 120.200 0.078 0.000 2.197 77 E HA -0.256 4.093 4.350 -0.002 0.000 0.205 77 E C 2.451 179.071 176.600 0.032 0.000 1.029 77 E CA 1.941 58.349 56.400 0.013 0.000 0.828 77 E CB -0.065 29.635 29.700 -0.001 0.000 0.737 77 E HN 0.757 nan 8.360 nan 0.000 0.464 78 L N -0.666 120.602 121.223 0.075 0.000 1.988 78 L HA -0.120 4.218 4.340 -0.002 0.000 0.207 78 L C 2.413 179.341 176.870 0.097 0.000 1.071 78 L CA 1.302 56.187 54.840 0.075 0.000 0.744 78 L CB -0.589 41.523 42.059 0.087 0.000 0.893 78 L HN 0.229 nan 8.230 nan 0.000 0.433 79 F N 0.399 120.361 119.950 0.020 0.000 2.126 79 F HA -0.280 4.245 4.527 -0.002 0.000 0.299 79 F C 2.876 178.687 175.800 0.019 0.000 1.096 79 F CA 1.667 59.683 58.000 0.027 0.000 1.255 79 F CB -0.345 38.683 39.000 0.048 0.000 0.997 79 F HN 0.033 nan 8.300 nan 0.000 0.479 80 S N 0.100 115.830 115.700 0.049 0.000 2.374 80 S HA -0.238 4.231 4.470 -0.002 0.000 0.227 80 S C 2.266 176.774 174.600 -0.154 0.000 1.037 80 S CA 1.497 59.651 58.200 -0.077 0.000 1.024 80 S CB -0.868 62.309 63.200 -0.038 0.000 0.861 80 S HN 0.556 nan 8.310 nan 0.000 0.456 81 A N 1.948 124.705 122.820 -0.105 0.000 1.841 81 A HA -0.094 4.225 4.320 -0.002 0.000 0.214 81 A C 1.992 179.497 177.584 -0.132 0.000 1.195 81 A CA 1.664 53.643 52.037 -0.097 0.000 0.611 81 A CB -1.105 17.863 19.000 -0.052 0.000 0.835 81 A HN 0.872 nan 8.150 nan 0.000 0.443 82 E N -0.118 119.997 120.200 -0.141 0.000 2.097 82 E HA -0.185 4.164 4.350 -0.002 0.000 0.196 82 E C 1.746 178.207 176.600 -0.231 0.000 1.000 82 E CA 1.732 58.041 56.400 -0.153 0.000 0.804 82 E CB -0.766 28.865 29.700 -0.115 0.000 0.740 82 E HN 0.235 nan 8.360 nan 0.000 0.454 83 V N 1.865 121.543 119.914 -0.394 0.000 2.255 83 V HA -0.315 3.803 4.120 -0.002 0.000 0.247 83 V C 2.584 178.525 176.094 -0.254 0.000 1.051 83 V CA 2.315 64.372 62.300 -0.404 0.000 1.018 83 V CB -0.686 30.793 31.823 -0.573 0.000 0.641 83 V HN 0.282 nan 8.190 nan 0.000 0.445 84 K N 0.456 120.734 120.400 -0.204 0.000 2.089 84 K HA -0.281 4.037 4.320 -0.002 0.000 0.210 84 K C 2.168 178.691 176.600 -0.128 0.000 1.048 84 K CA 2.368 58.570 56.287 -0.141 0.000 0.926 84 K CB -0.456 31.980 32.500 -0.107 0.000 0.714 84 K HN 0.617 nan 8.250 nan 0.000 0.448 85 Q N -0.654 119.072 119.800 -0.123 0.000 2.089 85 Q HA -0.038 4.300 4.340 -0.002 0.000 0.195 85 Q C 1.507 177.442 176.000 -0.107 0.000 0.963 85 Q CA 0.840 56.584 55.803 -0.098 0.000 0.834 85 Q CB 0.047 28.739 28.738 -0.077 0.000 0.906 85 Q HN 0.046 nan 8.270 nan 0.000 0.452 86 K N 0.150 120.476 120.400 -0.124 0.000 2.217 86 K HA 0.058 4.377 4.320 -0.002 0.000 0.202 86 K C 0.204 176.721 176.600 -0.137 0.000 1.051 86 K CA 0.308 56.527 56.287 -0.115 0.000 0.952 86 K CB 0.146 32.581 32.500 -0.107 0.000 0.736 86 K HN 0.108 nan 8.250 nan 0.000 0.453 87 V N 3.015 122.816 119.914 -0.189 0.000 2.408 87 V HA 0.129 4.248 4.120 -0.002 0.000 0.267 87 V C 0.505 176.468 176.094 -0.219 0.000 1.047 87 V CA -0.413 61.740 62.300 -0.246 0.000 0.937 87 V CB 0.881 32.459 31.823 -0.408 0.000 0.999 87 V HN 0.051 nan 8.190 nan 0.000 0.472 88 K N 2.495 122.788 120.400 -0.179 0.000 2.132 88 K HA 0.457 4.776 4.320 -0.002 0.000 0.241 88 K C -0.015 176.491 176.600 -0.157 0.000 1.000 88 K CA -0.804 55.399 56.287 -0.141 0.000 0.911 88 K CB 1.378 33.819 32.500 -0.100 0.000 1.093 88 K HN 0.722 nan 8.250 nan 0.000 0.460 89 E N -0.319 119.811 120.200 -0.115 0.000 2.404 89 E HA 0.105 4.453 4.350 -0.002 0.000 0.261 89 E C 0.406 176.934 176.600 -0.120 0.000 1.074 89 E CA 1.069 57.404 56.400 -0.108 0.000 0.917 89 E CB 0.468 30.136 29.700 -0.053 0.000 0.965 89 E HN 0.661 nan 8.360 nan 0.000 0.433 90 G N 2.746 111.441 108.800 -0.174 0.000 2.269 90 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.277 90 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.277 90 G C 0.067 174.885 174.900 -0.136 0.000 1.008 90 G CA 0.799 45.797 45.100 -0.170 0.000 0.774 90 G HN 0.636 nan 8.290 nan 0.000 0.511 91 N N -1.683 116.924 118.700 -0.155 0.000 2.366 91 N HA 0.547 5.285 4.740 -0.002 0.000 0.277 91 N C -0.298 175.162 175.510 -0.083 0.000 1.275 91 N CA -0.269 52.714 53.050 -0.111 0.000 0.964 91 N CB 0.998 39.408 38.487 -0.129 0.000 1.167 91 N HN 0.027 nan 8.380 nan 0.000 0.568 92 V N 1.886 121.770 119.914 -0.048 0.000 2.419 92 V HA 0.294 4.413 4.120 -0.002 0.000 0.287 92 V C -0.202 175.891 176.094 -0.001 0.000 1.017 92 V CA -0.638 61.655 62.300 -0.011 0.000 0.844 92 V CB 0.931 32.755 31.823 0.003 0.000 1.011 92 V HN 0.429 nan 8.190 nan 0.000 0.429 93 V N 1.599 121.527 119.914 0.024 0.000 3.019 93 V HA 0.734 4.853 4.120 -0.002 0.000 0.317 93 V C -0.266 175.874 176.094 0.077 0.000 1.094 93 V CA -0.842 61.480 62.300 0.038 0.000 1.000 93 V CB 1.888 33.726 31.823 0.025 0.000 1.060 93 V HN 0.859 nan 8.190 nan 0.000 0.443 94 C N 3.199 122.544 119.300 0.074 0.000 2.264 94 C HA 0.770 5.229 4.460 -0.002 0.000 0.324 94 C C -0.143 174.908 174.990 0.101 0.000 1.267 94 C CA -0.150 58.914 59.018 0.076 0.000 1.618 94 C CB -0.345 27.427 27.740 0.053 0.000 2.278 94 C HN 0.842 nan 8.230 nan 0.000 0.499 95 V N 8.113 128.092 119.914 0.108 0.000 2.328 95 V HA 0.373 4.492 4.120 -0.002 0.000 0.278 95 V C -0.242 175.890 176.094 0.064 0.000 1.021 95 V CA -0.208 62.164 62.300 0.121 0.000 0.838 95 V CB 1.053 32.962 31.823 0.144 0.000 0.999 95 V HN 0.841 nan 8.190 nan 0.000 0.447 96 N N 3.616 122.353 118.700 0.062 0.000 2.456 96 N HA 0.835 5.574 4.740 -0.002 0.000 0.288 96 N C 0.298 175.816 175.510 0.014 0.000 1.059 96 N CA 0.131 53.194 53.050 0.022 0.000 0.946 96 N CB 2.056 40.552 38.487 0.015 0.000 1.150 96 N HN 0.945 nan 8.380 nan 0.000 0.479 97 G N 0.210 108.999 108.800 -0.018 0.000 2.320 97 G HA2 0.250 4.208 3.960 -0.002 0.000 0.296 97 G HA3 0.250 4.208 3.960 -0.002 0.000 0.296 97 G C -1.456 173.405 174.900 -0.064 0.000 1.306 97 G CA -0.882 44.199 45.100 -0.033 0.000 0.836 97 G HN 0.378 nan 8.290 nan 0.000 0.517 98 R N -0.549 119.902 120.500 -0.082 0.000 2.428 98 R HA 0.532 4.870 4.340 -0.002 0.000 0.294 98 R C -0.811 175.389 176.300 -0.168 0.000 1.000 98 R CA -0.804 55.227 56.100 -0.114 0.000 0.960 98 R CB 2.008 32.239 30.300 -0.116 0.000 1.076 98 R HN 0.413 nan 8.270 nan 0.000 0.475 99 L N 3.364 124.483 121.223 -0.173 0.000 2.265 99 L HA 0.324 4.663 4.340 -0.002 0.000 0.288 99 L C -0.460 176.251 176.870 -0.264 0.000 1.058 99 L CA 0.178 54.887 54.840 -0.220 0.000 0.809 99 L CB 0.527 42.487 42.059 -0.164 0.000 1.179 99 L HN 0.415 nan 8.230 nan 0.000 0.429 100 R N 5.080 125.322 120.500 -0.430 0.000 2.832 100 R HA 0.658 4.997 4.340 -0.002 0.000 0.271 100 R C -1.359 174.770 176.300 -0.286 0.000 0.996 100 R CA -0.849 54.990 56.100 -0.435 0.000 0.977 100 R CB 1.744 31.574 30.300 -0.782 0.000 1.168 100 R HN 0.683 nan 8.270 nan 0.000 0.482 101 L N 0.586 121.759 121.223 -0.084 0.000 2.404 101 L HA 0.313 4.651 4.340 -0.002 0.000 0.272 101 L C -0.179 176.788 176.870 0.162 0.000 0.980 101 L CA -0.437 54.429 54.840 0.043 0.000 0.836 101 L CB 2.150 44.224 42.059 0.025 0.000 1.238 101 L HN 0.475 nan 8.230 nan 0.000 0.408 102 S N 3.790 119.668 115.700 0.297 0.000 2.457 102 S HA 0.420 4.889 4.470 -0.002 0.000 0.289 102 S C -1.704 172.990 174.600 0.157 0.000 1.163 102 S CA -1.466 56.911 58.200 0.294 0.000 1.078 102 S CB 1.355 64.828 63.200 0.455 0.000 0.987 102 S HN 0.346 nan 8.310 nan 0.000 0.482 103 P HA -0.075 nan 4.420 nan 0.000 0.218 103 P C 1.448 178.641 177.300 -0.177 0.000 1.146 103 P CA 2.053 65.135 63.100 -0.030 0.000 0.813 103 P CB -0.323 31.359 31.700 -0.030 0.000 0.778 104 Q N -1.774 117.924 119.800 -0.171 0.000 2.288 104 Q HA -0.195 4.143 4.340 -0.002 0.000 0.441 104 Q C 1.213 176.930 176.000 -0.472 0.000 0.659 104 Q CA 3.362 58.960 55.803 -0.341 0.000 0.924 104 Q CB -2.325 26.113 28.738 -0.500 0.000 2.898 104 Q HN 1.069 nan 8.270 nan 0.000 0.941 105 L N -2.297 118.322 121.223 -1.006 0.000 3.295 105 L HA 0.441 4.780 4.340 -0.002 0.000 0.686 105 L C 0.410 177.213 176.870 -0.111 0.000 1.088 105 L CA 1.992 56.505 54.840 -0.546 0.000 1.255 105 L CB -2.980 38.910 42.059 -0.280 0.000 1.713 105 L HN 2.619 nan 8.230 nan 0.000 0.868 106 E N 2.654 122.888 120.200 0.057 0.000 2.302 106 E HA 0.918 5.266 4.350 -0.002 0.000 0.255 106 E C -0.817 175.837 176.600 0.090 0.000 1.099 106 E CA -0.776 55.663 56.400 0.065 0.000 0.929 106 E CB 0.023 29.768 29.700 0.076 0.000 1.203 106 E HN 1.061 nan 8.360 nan 0.000 0.459 107 P HA 0.332 nan 4.420 nan 0.000 0.321 107 P C 0.943 178.280 177.300 0.061 0.000 1.338 107 P CA 1.738 64.869 63.100 0.053 0.000 0.764 107 P CB -0.141 31.579 31.700 0.033 0.000 1.641 108 S N -3.337 112.388 115.700 0.042 0.000 2.769 108 S HA -0.191 4.278 4.470 -0.002 0.000 0.264 108 S C 0.554 175.176 174.600 0.037 0.000 1.288 108 S CA 1.175 59.396 58.200 0.035 0.000 1.378 108 S CB -2.426 60.794 63.200 0.033 0.000 1.702 108 S HN 1.008 nan 8.310 nan 0.000 0.656 109 C N -3.674 115.658 119.300 0.052 0.000 3.259 109 C HA 0.841 5.299 4.460 -0.002 0.000 0.344 109 C C -0.282 174.747 174.990 0.065 0.000 1.401 109 C CA 0.352 59.401 59.018 0.052 0.000 1.219 109 C CB 1.023 28.795 27.740 0.053 0.000 1.521 109 C HN 1.983 nan 8.230 nan 0.000 0.455 110 N N -0.043 118.694 118.700 0.060 0.000 2.851 110 N HA 0.837 5.576 4.740 -0.002 0.000 0.248 110 N C -0.578 174.979 175.510 0.079 0.000 1.221 110 N CA 0.714 53.804 53.050 0.066 0.000 0.847 110 N CB 0.987 39.504 38.487 0.049 0.000 1.150 110 N HN 1.654 nan 8.380 nan 0.000 0.507 111 K N 0.863 121.330 120.400 0.111 0.000 2.639 111 K HA 0.605 4.923 4.320 -0.002 0.000 0.279 111 K C -1.523 175.178 176.600 0.168 0.000 0.976 111 K CA -0.661 55.689 56.287 0.106 0.000 0.861 111 K CB 0.398 32.934 32.500 0.060 0.000 1.436 111 K HN 0.998 nan 8.250 nan 0.000 0.400 112 H N 0.683 119.816 119.070 0.106 0.000 2.504 112 H HA 0.830 5.385 4.556 -0.002 0.000 0.322 112 H C -0.713 174.688 175.328 0.121 0.000 1.055 112 H CA -0.849 55.225 56.048 0.043 0.000 1.231 112 H CB 0.675 30.431 29.762 -0.010 0.000 1.417 112 H HN 0.740 nan 8.280 nan 0.000 0.472 113 F N 0.713 120.713 119.950 0.083 0.000 2.618 113 F HA 0.698 5.225 4.527 -0.001 0.000 0.332 113 F C -1.068 174.813 175.800 0.134 0.000 1.061 113 F CA -1.524 56.515 58.000 0.065 0.000 0.974 113 F CB 0.609 39.636 39.000 0.044 0.000 1.310 113 F HN 0.542 nan 8.300 nan 0.000 0.491 114 Y N 0.157 120.642 120.300 0.309 0.000 2.446 114 Y HA 0.750 5.299 4.550 -0.002 0.000 0.338 114 Y C -1.907 174.240 175.900 0.412 0.000 1.055 114 Y CA -1.877 56.364 58.100 0.235 0.000 1.101 114 Y CB 1.372 39.936 38.460 0.173 0.000 1.221 114 Y HN 0.865 nan 8.280 nan 0.000 0.460 115 F N 6.187 126.254 119.950 0.195 0.000 2.361 115 F HA 0.633 5.159 4.527 -0.002 0.000 0.364 115 F C -2.671 173.281 175.800 0.253 0.000 1.120 115 F CA -4.377 53.771 58.000 0.246 0.000 1.102 115 F CB 2.019 41.154 39.000 0.224 0.000 1.183 115 F HN 0.210 nan 8.300 nan 0.000 0.476 116 P HA 0.138 nan 4.420 nan 0.000 0.241 116 P C -1.693 175.342 177.300 -0.443 0.000 1.780 116 P CA 0.052 63.008 63.100 -0.240 0.000 1.111 116 P CB -0.730 30.922 31.700 -0.079 0.000 1.852 117 Y N 1.874 121.799 120.300 -0.627 0.000 2.341 117 Y HA 0.593 5.142 4.550 -0.002 0.000 0.337 117 Y C -0.287 175.507 175.900 -0.178 0.000 1.014 117 Y CA -1.858 55.955 58.100 -0.478 0.000 1.111 117 Y CB 1.089 39.261 38.460 -0.479 0.000 1.194 117 Y HN -0.045 nan 8.280 nan 0.000 0.462 118 I N 5.176 125.646 120.570 -0.167 0.000 2.294 118 I HA 0.129 4.298 4.170 -0.002 0.000 0.295 118 I C 0.128 176.218 176.117 -0.045 0.000 1.098 118 I CA -0.319 60.874 61.300 -0.179 0.000 1.277 118 I CB 0.313 38.239 38.000 -0.124 0.000 1.434 118 I HN 0.837 nan 8.210 nan 0.000 0.498 119 Q N 6.001 125.725 119.800 -0.126 0.000 2.297 119 Q HA 0.344 4.683 4.340 -0.002 0.000 0.267 119 Q C -1.348 174.737 176.000 0.142 0.000 1.006 119 Q CA -0.118 55.779 55.803 0.156 0.000 0.896 119 Q CB 1.053 29.800 28.738 0.016 0.000 1.186 119 Q HN 0.518 nan 8.270 nan 0.000 0.392 120 V N 5.741 125.827 119.914 0.287 0.000 2.380 120 V HA 0.295 4.413 4.120 -0.002 0.000 0.286 120 V C -1.035 175.178 176.094 0.198 0.000 1.015 120 V CA -0.592 61.827 62.300 0.199 0.000 0.834 120 V CB 1.066 33.063 31.823 0.290 0.000 1.009 120 V HN 0.898 nan 8.190 nan 0.000 0.428 121 Q N 4.238 124.012 119.800 -0.044 0.000 2.371 121 Q HA 0.535 4.873 4.340 -0.002 0.000 0.244 121 Q C -3.171 172.665 176.000 -0.273 0.000 0.882 121 Q CA -1.794 53.915 55.803 -0.157 0.000 0.866 121 Q CB 2.305 31.119 28.738 0.126 0.000 1.399 121 Q HN 0.360 nan 8.270 nan 0.000 0.432 122 P HA -0.017 nan 4.420 nan 0.000 0.267 122 P C -1.947 175.266 177.300 -0.145 0.000 1.195 122 P CA -0.562 62.360 63.100 -0.298 0.000 0.773 122 P CB 0.072 31.590 31.700 -0.302 0.000 0.837 123 P HA 0.058 nan 4.420 nan 0.000 0.258 123 P C 1.062 178.299 177.300 -0.104 0.000 1.403 123 P CA 0.727 63.767 63.100 -0.099 0.000 0.826 123 P CB -0.816 30.848 31.700 -0.060 0.000 1.414 124 H N -0.340 118.653 119.070 -0.128 0.000 3.170 124 H HA 0.337 4.891 4.556 -0.002 0.000 0.308 124 H C 1.365 176.627 175.328 -0.109 0.000 1.006 124 H CA 0.965 56.948 56.048 -0.109 0.000 1.145 124 H CB -0.992 28.706 29.762 -0.108 0.000 1.647 124 H HN 0.276 nan 8.280 nan 0.000 0.883 125 G N -1.326 107.399 108.800 -0.125 0.000 2.828 125 G HA2 0.554 4.512 3.960 -0.002 0.000 0.244 125 G HA3 0.554 4.512 3.960 -0.002 0.000 0.244 125 G C -0.802 174.014 174.900 -0.141 0.000 1.365 125 G CA 0.321 45.367 45.100 -0.089 0.000 1.041 125 G HN 1.106 nan 8.290 nan 0.000 0.560 126 Q N -2.848 116.952 119.800 -0.001 0.000 2.869 126 Q HA 0.588 4.927 4.340 -0.002 0.000 0.322 126 Q C -1.660 174.500 176.000 0.267 0.000 0.832 126 Q CA -0.837 55.057 55.803 0.151 0.000 0.791 126 Q CB 1.466 30.281 28.738 0.129 0.000 1.412 126 Q HN 0.674 nan 8.270 nan 0.000 0.483 127 V N 0.237 120.354 119.914 0.339 0.000 2.447 127 V HA 0.906 5.025 4.120 -0.002 0.000 0.292 127 V C -0.604 175.564 176.094 0.123 0.000 1.021 127 V CA -0.272 62.160 62.300 0.219 0.000 0.850 127 V CB 0.942 32.902 31.823 0.229 0.000 1.005 127 V HN 0.961 nan 8.190 nan 0.000 0.426 128 A N 4.539 127.413 122.820 0.089 0.000 2.264 128 A HA 0.918 5.237 4.320 -0.002 0.000 0.304 128 A C -0.436 177.164 177.584 0.026 0.000 1.100 128 A CA -0.519 51.548 52.037 0.050 0.000 0.839 128 A CB 1.364 20.390 19.000 0.044 0.000 1.121 128 A HN 0.721 nan 8.150 nan 0.000 0.496 129 V N 1.058 120.974 119.914 0.004 0.000 2.680 129 V HA 0.401 4.520 4.120 -0.002 0.000 0.309 129 V C 0.189 176.277 176.094 -0.009 0.000 1.052 129 V CA -0.159 62.132 62.300 -0.015 0.000 0.908 129 V CB 1.552 33.349 31.823 -0.042 0.000 1.001 129 V HN 0.808 nan 8.190 nan 0.000 0.431 130 I N 1.372 121.936 120.570 -0.010 0.000 4.439 130 I HA 0.481 4.650 4.170 -0.002 0.000 0.331 130 I C 0.663 176.773 176.117 -0.011 0.000 1.345 130 I CA 0.500 61.797 61.300 -0.005 0.000 1.193 130 I CB -0.046 37.957 38.000 0.005 0.000 1.221 130 I HN 0.846 nan 8.210 nan 0.000 0.429 131 H N 0.000 119.057 119.070 -0.022 0.000 2.539 131 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 131 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 131 H CB 0.000 29.750 29.762 -0.019 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496