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 2qqq_1_C DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMEcS MSKVTNKNNL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG AREDDGGEYF cGEVEGIIIK DATA SEQUENCE FTSGTRLQF 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.112 176.117 -0.008 0.000 1.063 3 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 3 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 4 K N 1.130 121.523 120.400 -0.011 0.000 2.350 4 K HA 0.638 4.954 4.320 -0.006 0.000 0.241 4 K C -0.981 175.603 176.600 -0.028 0.000 0.994 4 K CA -0.285 55.993 56.287 -0.015 0.000 0.839 4 K CB 2.167 34.661 32.500 -0.010 0.000 1.244 4 K HN 0.744 nan 8.250 nan 0.000 0.443 5 E N 0.994 121.169 120.200 -0.042 0.000 2.242 5 E HA 0.297 4.643 4.350 -0.006 0.000 0.275 5 E C -0.561 175.978 176.600 -0.102 0.000 1.002 5 E CA -1.137 55.236 56.400 -0.044 0.000 0.841 5 E CB 1.016 30.701 29.700 -0.025 0.000 1.109 5 E HN 0.229 nan 8.360 nan 0.000 0.394 6 L N 3.439 124.637 121.223 -0.042 0.000 2.416 6 L HA 0.028 4.364 4.340 -0.006 0.000 0.272 6 L C 0.278 177.111 176.870 -0.062 0.000 1.161 6 L CA 0.262 55.080 54.840 -0.036 0.000 0.845 6 L CB -0.058 42.068 42.059 0.113 0.000 1.119 6 L HN 0.436 nan 8.230 nan 0.000 0.464 7 H N 3.010 122.152 119.070 0.122 0.000 3.004 7 H HA 0.125 4.678 4.556 -0.005 0.000 0.316 7 H C -0.416 174.962 175.328 0.084 0.000 1.014 7 H CA -0.256 55.847 56.048 0.091 0.000 1.454 7 H CB 0.451 30.266 29.762 0.088 0.000 1.472 7 H HN 0.227 nan 8.280 nan 0.000 0.571 8 V N 5.427 125.443 119.914 0.169 0.000 2.370 8 V HA 0.199 4.315 4.120 -0.006 0.000 0.279 8 V C 0.279 176.420 176.094 0.078 0.000 1.029 8 V CA -0.531 61.838 62.300 0.116 0.000 0.870 8 V CB 1.094 32.970 31.823 0.087 0.000 0.984 8 V HN 0.640 nan 8.190 nan 0.000 0.451 9 K N 3.014 123.443 120.400 0.048 0.000 2.502 9 K HA 0.496 4.812 4.320 -0.006 0.000 0.254 9 K C -0.691 175.865 176.600 -0.074 0.000 0.947 9 K CA -0.520 55.755 56.287 -0.019 0.000 0.834 9 K CB 2.048 34.520 32.500 -0.047 0.000 1.112 9 K HN 0.581 nan 8.250 nan 0.000 0.427 10 T N 2.127 116.629 114.554 -0.086 0.000 2.743 10 T HA 0.240 4.586 4.350 -0.006 0.000 0.293 10 T C -0.618 173.949 174.700 -0.220 0.000 0.945 10 T CA -0.445 61.569 62.100 -0.143 0.000 1.030 10 T CB 1.120 69.945 68.868 -0.071 0.000 0.912 10 T HN 0.239 nan 8.240 nan 0.000 0.483 11 V N 4.059 123.717 119.914 -0.427 0.000 2.769 11 V HA 0.549 4.665 4.120 -0.006 0.000 0.312 11 V C -0.683 175.203 176.094 -0.346 0.000 1.061 11 V CA -1.031 61.029 62.300 -0.399 0.000 0.931 11 V CB 2.001 33.544 31.823 -0.466 0.000 1.010 11 V HN 0.785 nan 8.190 nan 0.000 0.433 12 K N 3.887 124.230 120.400 -0.095 0.000 2.118 12 K HA 0.517 4.833 4.320 -0.006 0.000 0.264 12 K C -0.334 176.386 176.600 0.200 0.000 1.000 12 K CA -0.605 55.729 56.287 0.078 0.000 0.929 12 K CB 0.898 33.422 32.500 0.040 0.000 1.021 12 K HN 0.582 nan 8.250 nan 0.000 0.463 13 R N 0.186 120.856 120.500 0.284 0.000 2.583 13 R HA -0.016 4.320 4.340 -0.006 0.000 0.274 13 R C 1.130 177.497 176.300 0.112 0.000 0.998 13 R CA 1.391 57.624 56.100 0.222 0.000 1.081 13 R CB -0.120 30.243 30.300 0.105 0.000 0.940 13 R HN 1.008 nan 8.270 nan 0.000 0.413 14 G N 1.123 109.975 108.800 0.086 0.000 2.205 14 G HA2 -0.313 3.644 3.960 -0.006 0.000 0.261 14 G HA3 -0.313 3.644 3.960 -0.006 0.000 0.261 14 G C -0.028 174.877 174.900 0.009 0.000 0.980 14 G CA 0.313 45.432 45.100 0.032 0.000 0.632 14 G HN 0.631 nan 8.290 nan 0.000 0.533 15 E N 0.425 120.632 120.200 0.012 0.000 2.342 15 E HA 0.466 4.812 4.350 -0.006 0.000 0.257 15 E C -0.358 176.206 176.600 -0.061 0.000 1.150 15 E CA -0.670 55.712 56.400 -0.030 0.000 0.926 15 E CB 0.389 30.061 29.700 -0.047 0.000 1.074 15 E HN 0.221 nan 8.360 nan 0.000 0.449 16 N N 0.233 118.884 118.700 -0.081 0.000 2.430 16 N HA 0.381 5.117 4.740 -0.006 0.000 0.292 16 N C -1.347 174.083 175.510 -0.134 0.000 1.051 16 N CA -0.495 52.487 53.050 -0.113 0.000 0.917 16 N CB 1.927 40.356 38.487 -0.096 0.000 1.164 16 N HN 0.187 nan 8.380 nan 0.000 0.484 17 V N 1.102 120.907 119.914 -0.181 0.000 2.789 17 V HA 0.619 4.736 4.120 -0.006 0.000 0.311 17 V C -0.915 175.046 176.094 -0.221 0.000 1.073 17 V CA -0.310 61.872 62.300 -0.197 0.000 0.921 17 V CB 2.168 33.857 31.823 -0.224 0.000 1.009 17 V HN 0.688 nan 8.190 nan 0.000 0.426 18 T N 7.816 122.258 114.554 -0.188 0.000 2.824 18 T HA 0.591 4.937 4.350 -0.006 0.000 0.282 18 T C -0.507 174.086 174.700 -0.178 0.000 0.993 18 T CA -0.289 61.699 62.100 -0.187 0.000 0.967 18 T CB 1.234 70.029 68.868 -0.123 0.000 0.960 18 T HN 0.636 nan 8.240 nan 0.000 0.441 19 M N 2.838 122.295 119.600 -0.238 0.000 2.227 19 M HA 0.373 4.849 4.480 -0.006 0.000 0.335 19 M C 0.022 176.389 176.300 0.113 0.000 1.053 19 M CA -0.618 54.599 55.300 -0.140 0.000 0.973 19 M CB 1.665 34.045 32.600 -0.367 0.000 1.623 19 M HN 0.472 nan 8.290 nan 0.000 0.434 20 E N 1.515 121.875 120.200 0.268 0.000 2.301 20 E HA 0.435 4.781 4.350 -0.006 0.000 0.275 20 E C -1.221 175.689 176.600 0.516 0.000 1.030 20 E CA -0.481 56.115 56.400 0.328 0.000 0.852 20 E CB 2.005 31.800 29.700 0.158 0.000 1.060 20 E HN 0.625 nan 8.360 nan 0.000 0.401 21 c N 2.362 121.230 118.600 0.447 0.000 2.782 21 c HA 0.456 5.023 4.570 -0.006 0.000 0.328 21 c C -0.320 173.929 174.090 0.265 0.000 1.145 21 c CA -0.441 56.075 56.329 0.312 0.000 1.358 21 c CB 1.355 44.011 42.510 0.244 0.000 1.841 21 c HN 0.763 nan 8.230 nan 0.000 0.477 22 S N 5.062 120.867 115.700 0.175 0.000 2.565 22 S HA 0.484 4.950 4.470 -0.006 0.000 0.290 22 S C 0.991 175.647 174.600 0.094 0.000 1.150 22 S CA -0.638 57.644 58.200 0.137 0.000 1.058 22 S CB 1.003 64.263 63.200 0.101 0.000 1.032 22 S HN 0.761 nan 8.310 nan 0.000 0.510 23 M N 3.029 122.679 119.600 0.084 0.000 2.492 23 M HA 0.018 4.494 4.480 -0.006 0.000 0.262 23 M C 2.036 178.334 176.300 -0.004 0.000 1.090 23 M CA 0.698 56.009 55.300 0.018 0.000 1.110 23 M CB -1.905 30.711 32.600 0.027 0.000 1.407 23 M HN 0.733 nan 8.290 nan 0.000 0.470 24 S N 1.197 116.907 115.700 0.017 0.000 2.414 24 S HA -0.237 4.229 4.470 -0.006 0.000 0.238 24 S C 1.895 176.488 174.600 -0.011 0.000 1.055 24 S CA 1.643 59.847 58.200 0.008 0.000 1.174 24 S CB -0.418 62.794 63.200 0.020 0.000 1.087 24 S HN 0.470 nan 8.310 nan 0.000 0.428 25 K N 0.999 121.391 120.400 -0.014 0.000 2.459 25 K HA 0.176 4.492 4.320 -0.006 0.000 0.193 25 K C -0.181 176.389 176.600 -0.049 0.000 1.030 25 K CA -0.076 56.195 56.287 -0.026 0.000 1.026 25 K CB -0.024 32.464 32.500 -0.020 0.000 0.809 25 K HN 0.139 nan 8.250 nan 0.000 0.504 26 V N 1.823 121.699 119.914 -0.064 0.000 2.644 26 V HA -0.125 3.991 4.120 -0.006 0.000 0.305 26 V C 1.451 177.484 176.094 -0.102 0.000 1.053 26 V CA 0.786 63.025 62.300 -0.102 0.000 1.186 26 V CB 1.172 32.909 31.823 -0.143 0.000 0.895 26 V HN 0.345 nan 8.190 nan 0.000 0.490 27 T N 3.435 117.925 114.554 -0.107 0.000 2.814 27 T HA -0.017 4.330 4.350 -0.006 0.000 0.254 27 T C 0.899 175.531 174.700 -0.113 0.000 1.037 27 T CA 1.034 63.077 62.100 -0.096 0.000 1.143 27 T CB -0.088 68.728 68.868 -0.086 0.000 0.866 27 T HN 0.617 nan 8.240 nan 0.000 0.431 28 N N 0.549 119.164 118.700 -0.142 0.000 2.594 28 N HA 0.212 4.949 4.740 -0.006 0.000 0.280 28 N C 0.413 175.784 175.510 -0.233 0.000 1.156 28 N CA -0.245 52.710 53.050 -0.159 0.000 0.831 28 N CB 1.019 39.437 38.487 -0.116 0.000 1.379 28 N HN 0.008 nan 8.380 nan 0.000 0.536 29 K N 1.762 121.955 120.400 -0.346 0.000 2.071 29 K HA -0.259 4.057 4.320 -0.006 0.000 0.217 29 K C 0.938 177.223 176.600 -0.524 0.000 1.054 29 K CA 2.016 57.921 56.287 -0.637 0.000 0.937 29 K CB -0.105 31.801 32.500 -0.989 0.000 0.719 29 K HN 0.569 nan 8.250 nan 0.000 0.454 30 N N 0.627 119.159 118.700 -0.281 0.000 2.258 30 N HA -0.149 4.588 4.740 -0.006 0.000 0.187 30 N C 0.869 176.376 175.510 -0.006 0.000 1.012 30 N CA 1.145 54.181 53.050 -0.024 0.000 0.870 30 N CB -0.169 38.327 38.487 0.015 0.000 0.977 30 N HN 0.345 nan 8.380 nan 0.000 0.434 31 N N -0.086 118.564 118.700 -0.083 0.000 2.322 31 N HA 0.077 4.813 4.740 -0.006 0.000 0.194 31 N C -0.718 174.754 175.510 -0.063 0.000 1.126 31 N CA -0.318 52.695 53.050 -0.062 0.000 0.845 31 N CB 0.436 38.876 38.487 -0.079 0.000 0.976 31 N HN 0.087 nan 8.380 nan 0.000 0.475 32 L N 1.249 122.404 121.223 -0.114 0.000 2.312 32 L HA 0.637 4.974 4.340 -0.006 0.000 0.281 32 L C -0.568 176.319 176.870 0.029 0.000 1.070 32 L CA -0.301 54.434 54.840 -0.174 0.000 0.805 32 L CB 0.997 42.746 42.059 -0.517 0.000 1.174 32 L HN -0.058 nan 8.230 nan 0.000 0.434 33 A N 3.601 126.559 122.820 0.230 0.000 2.604 33 A HA 0.565 4.881 4.320 -0.006 0.000 0.295 33 A C -2.121 175.785 177.584 0.536 0.000 1.067 33 A CA -0.636 51.689 52.037 0.481 0.000 0.683 33 A CB 0.400 19.617 19.000 0.362 0.000 1.281 33 A HN 0.652 nan 8.150 nan 0.000 0.407 34 W N 0.538 122.120 121.300 0.470 0.000 2.417 34 W HA 0.649 5.308 4.660 -0.002 0.000 0.317 34 W C -0.817 175.842 176.519 0.234 0.000 1.121 34 W CA 0.460 58.075 57.345 0.450 0.000 1.208 34 W CB 1.070 30.744 29.460 0.357 0.000 1.253 34 W HN 0.591 nan 8.180 nan 0.000 0.533 35 Y N 1.884 122.561 120.300 0.629 0.000 2.409 35 Y HA 0.474 5.020 4.550 -0.007 0.000 0.339 35 Y C 0.211 176.128 175.900 0.028 0.000 1.033 35 Y CA -1.575 56.751 58.100 0.378 0.000 1.094 35 Y CB 1.493 40.218 38.460 0.441 0.000 1.210 35 Y HN 0.240 nan 8.280 nan 0.000 0.456 36 R N 2.620 123.033 120.500 -0.144 0.000 2.343 36 R HA 0.338 4.674 4.340 -0.006 0.000 0.320 36 R C -1.170 174.799 176.300 -0.551 0.000 0.956 36 R CA -0.581 55.086 56.100 -0.723 0.000 0.836 36 R CB 0.973 30.523 30.300 -1.250 0.000 1.151 36 R HN 0.804 nan 8.270 nan 0.000 0.450 37 Q N 3.164 122.542 119.800 -0.703 0.000 2.381 37 Q HA 0.260 4.597 4.340 -0.006 0.000 0.263 37 Q C -1.103 174.582 176.000 -0.524 0.000 1.030 37 Q CA -0.445 55.096 55.803 -0.436 0.000 0.772 37 Q CB 1.704 30.313 28.738 -0.216 0.000 1.232 37 Q HN 0.664 nan 8.270 nan 0.000 0.476 38 S N 2.631 118.088 115.700 -0.405 0.000 2.585 38 S HA 0.276 4.742 4.470 -0.006 0.000 0.273 38 S C -0.281 174.189 174.600 -0.218 0.000 1.339 38 S CA -0.335 57.637 58.200 -0.380 0.000 1.028 38 S CB 0.236 63.304 63.200 -0.219 0.000 0.906 38 S HN 0.407 nan 8.310 nan 0.000 0.528 39 F N 1.678 121.592 119.950 -0.060 0.000 2.543 39 F HA 0.394 4.916 4.527 -0.009 0.000 0.375 39 F C 1.705 177.494 175.800 -0.018 0.000 1.075 39 F CA 0.695 58.679 58.000 -0.027 0.000 1.225 39 F CB -0.365 38.633 39.000 -0.004 0.000 1.099 39 F HN 0.826 nan 8.300 nan 0.000 0.561 40 G N 1.517 110.419 108.800 0.170 0.000 2.179 40 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.260 40 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.260 40 G C 0.225 175.159 174.900 0.056 0.000 0.977 40 G CA -0.321 44.838 45.100 0.098 0.000 0.641 40 G HN 0.438 nan 8.290 nan 0.000 0.533 41 K N -0.009 120.412 120.400 0.035 0.000 2.238 41 K HA 0.706 5.022 4.320 -0.006 0.000 0.239 41 K C 0.453 177.061 176.600 0.013 0.000 0.987 41 K CA -0.914 55.380 56.287 0.010 0.000 0.857 41 K CB 1.990 34.475 32.500 -0.023 0.000 1.154 41 K HN 0.096 nan 8.250 nan 0.000 0.439 42 V N 3.224 123.150 119.914 0.020 0.000 2.740 42 V HA 0.073 4.189 4.120 -0.006 0.000 0.303 42 V C -1.994 174.125 176.094 0.040 0.000 1.054 42 V CA -1.178 61.145 62.300 0.039 0.000 1.106 42 V CB 0.366 32.218 31.823 0.048 0.000 0.957 42 V HN 0.609 nan 8.190 nan 0.000 0.486 43 P HA 0.264 nan 4.420 nan 0.000 0.272 43 P C -0.864 176.545 177.300 0.182 0.000 1.223 43 P CA -0.216 62.958 63.100 0.124 0.000 0.784 43 P CB 0.443 32.289 31.700 0.244 0.000 0.923 44 Q N 0.552 120.457 119.800 0.176 0.000 2.397 44 Q HA 0.286 4.622 4.340 -0.006 0.000 0.275 44 Q C -1.041 175.103 176.000 0.240 0.000 1.090 44 Q CA -0.970 54.962 55.803 0.215 0.000 0.809 44 Q CB 1.905 30.680 28.738 0.062 0.000 1.362 44 Q HN 0.420 nan 8.270 nan 0.000 0.431 45 Y N 1.599 121.948 120.300 0.081 0.000 2.717 45 Y HA -0.061 4.486 4.550 -0.005 0.000 0.330 45 Y C -0.495 175.379 175.900 -0.043 0.000 1.217 45 Y CA 0.498 58.414 58.100 -0.306 0.000 1.506 45 Y CB 0.218 38.576 38.460 -0.170 0.000 1.268 45 Y HN 0.734 nan 8.280 nan 0.000 0.561 46 F N 5.410 124.928 119.950 -0.720 0.000 2.549 46 F HA 0.423 4.945 4.527 -0.008 0.000 0.275 46 F C -0.690 174.777 175.800 -0.555 0.000 0.990 46 F CA 0.642 58.299 58.000 -0.570 0.000 1.274 46 F CB 0.381 39.225 39.000 -0.259 0.000 1.064 46 F HN 0.357 nan 8.300 nan 0.000 0.715 47 V N 2.685 122.356 119.914 -0.406 0.000 2.852 47 V HA 0.421 4.537 4.120 -0.006 0.000 0.300 47 V C -1.373 174.838 176.094 0.196 0.000 1.205 47 V CA -0.668 61.389 62.300 -0.404 0.000 0.940 47 V CB 1.906 33.082 31.823 -1.078 0.000 1.047 47 V HN 0.354 nan 8.190 nan 0.000 0.429 48 R N 4.722 125.432 120.500 0.349 0.000 2.787 48 R HA 0.561 4.897 4.340 -0.006 0.000 0.271 48 R C -0.892 175.728 176.300 0.532 0.000 0.993 48 R CA -0.718 55.686 56.100 0.505 0.000 0.993 48 R CB 1.458 31.995 30.300 0.395 0.000 1.155 48 R HN 0.728 nan 8.270 nan 0.000 0.486 49 Y N 1.958 122.522 120.300 0.440 0.000 2.810 49 Y HA -0.020 4.526 4.550 -0.007 0.000 0.332 49 Y C -1.233 174.861 175.900 0.324 0.000 1.243 49 Y CA 0.911 59.212 58.100 0.336 0.000 1.537 49 Y CB 0.270 38.703 38.460 -0.044 0.000 1.265 49 Y HN 0.601 nan 8.280 nan 0.000 0.572 50 Y N 5.094 125.113 120.300 -0.468 0.000 2.330 50 Y HA 0.246 4.792 4.550 -0.007 0.000 0.324 50 Y C -0.686 174.969 175.900 -0.408 0.000 1.093 50 Y CA -1.196 56.752 58.100 -0.253 0.000 1.103 50 Y CB 1.304 39.705 38.460 -0.099 0.000 1.183 50 Y HN 0.584 nan 8.280 nan 0.000 0.433 51 S N 4.790 120.087 115.700 -0.672 0.000 2.506 51 S HA 0.570 5.036 4.470 -0.006 0.000 0.291 51 S C -0.371 173.892 174.600 -0.562 0.000 1.230 51 S CA 0.911 58.838 58.200 -0.456 0.000 1.107 51 S CB -0.773 62.306 63.200 -0.201 0.000 0.942 51 S HN 0.928 nan 8.310 nan 0.000 0.502 52 S N 4.292 119.800 115.700 -0.320 0.000 2.656 52 S HA 0.350 4.817 4.470 -0.006 0.000 0.265 52 S C 0.369 174.895 174.600 -0.125 0.000 1.132 52 S CA -0.981 57.097 58.200 -0.203 0.000 0.819 52 S CB 0.296 63.417 63.200 -0.131 0.000 1.119 52 S HN 0.481 nan 8.310 nan 0.000 0.476 53 N N 1.345 119.994 118.700 -0.085 0.000 2.142 53 N HA -0.003 4.733 4.740 -0.006 0.000 0.186 53 N C 1.628 177.100 175.510 -0.063 0.000 1.023 53 N CA 1.784 54.799 53.050 -0.057 0.000 0.852 53 N CB -0.704 37.759 38.487 -0.040 0.000 0.998 53 N HN 0.594 nan 8.380 nan 0.000 0.424 54 S N -0.770 114.854 115.700 -0.127 0.000 2.414 54 S HA 0.115 4.581 4.470 -0.006 0.000 0.227 54 S C 1.541 176.086 174.600 -0.092 0.000 1.022 54 S CA 0.927 59.028 58.200 -0.166 0.000 0.958 54 S CB -0.012 62.897 63.200 -0.485 0.000 0.797 54 S HN 0.597 nan 8.310 nan 0.000 0.493 55 G N 0.786 109.486 108.800 -0.166 0.000 2.176 55 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.253 55 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.253 55 G C -0.085 174.735 174.900 -0.132 0.000 0.979 55 G CA 0.480 45.469 45.100 -0.184 0.000 0.641 55 G HN 0.736 nan 8.290 nan 0.000 0.530 56 Y N -2.325 117.927 120.300 -0.080 0.000 2.638 56 Y HA 0.831 5.378 4.550 -0.005 0.000 0.335 56 Y C -0.609 175.281 175.900 -0.018 0.000 1.155 56 Y CA -1.591 56.485 58.100 -0.041 0.000 1.046 56 Y CB 1.244 39.632 38.460 -0.119 0.000 1.303 56 Y HN 0.142 nan 8.280 nan 0.000 0.460 57 K N 2.289 122.741 120.400 0.087 0.000 2.541 57 K HA 0.461 4.777 4.320 -0.006 0.000 0.250 57 K C -1.926 174.653 176.600 -0.034 0.000 0.950 57 K CA -0.582 55.706 56.287 0.001 0.000 0.805 57 K CB 1.128 33.569 32.500 -0.097 0.000 1.166 57 K HN 0.646 nan 8.250 nan 0.000 0.430 58 F N 2.146 122.143 119.950 0.078 0.000 2.506 58 F HA 0.207 4.730 4.527 -0.007 0.000 0.351 58 F C 1.188 176.918 175.800 -0.117 0.000 1.136 58 F CA 0.255 58.208 58.000 -0.078 0.000 1.298 58 F CB 0.757 39.753 39.000 -0.006 0.000 1.145 58 F HN 0.591 nan 8.300 nan 0.000 0.593 59 A N 2.933 125.667 122.820 -0.144 0.000 2.520 59 A HA 0.032 4.348 4.320 -0.006 0.000 0.235 59 A C 1.479 179.091 177.584 0.046 0.000 1.065 59 A CA -0.241 51.683 52.037 -0.188 0.000 0.764 59 A CB -0.014 18.663 19.000 -0.539 0.000 1.002 59 A HN 0.946 nan 8.150 nan 0.000 0.502 60 E N 1.849 122.097 120.200 0.080 0.000 2.086 60 E HA -0.248 4.099 4.350 -0.006 0.000 0.205 60 E C 1.776 178.424 176.600 0.080 0.000 1.027 60 E CA 1.683 58.130 56.400 0.078 0.000 0.830 60 E CB -0.218 29.527 29.700 0.076 0.000 0.751 60 E HN 0.877 nan 8.360 nan 0.000 0.456 61 G N -0.151 108.706 108.800 0.095 0.000 2.956 61 G HA2 -0.072 3.884 3.960 -0.006 0.000 0.207 61 G HA3 -0.072 3.884 3.960 -0.006 0.000 0.207 61 G C -0.137 174.848 174.900 0.142 0.000 1.162 61 G CA -0.350 44.806 45.100 0.095 0.000 0.796 61 G HN 0.048 nan 8.290 nan 0.000 0.527 62 F N 0.861 120.784 119.950 -0.046 0.000 2.403 62 F HA 0.617 5.139 4.527 -0.009 0.000 0.355 62 F C -0.203 175.520 175.800 -0.127 0.000 1.119 62 F CA -1.821 56.124 58.000 -0.092 0.000 1.007 62 F CB 1.569 40.496 39.000 -0.122 0.000 1.194 62 F HN -0.149 nan 8.300 nan 0.000 0.443 63 K N 5.094 125.117 120.400 -0.629 0.000 2.483 63 K HA 0.366 4.682 4.320 -0.006 0.000 0.256 63 K C -1.854 174.230 176.600 -0.860 0.000 0.961 63 K CA -0.386 55.511 56.287 -0.650 0.000 0.873 63 K CB 0.704 33.023 32.500 -0.302 0.000 1.107 63 K HN 0.575 nan 8.250 nan 0.000 0.432 64 D N 2.626 122.403 120.400 -1.039 0.000 2.318 64 D HA -0.000 4.636 4.640 -0.006 0.000 0.233 64 D C 0.286 176.391 176.300 -0.326 0.000 1.348 64 D CA -0.233 53.401 54.000 -0.608 0.000 0.983 64 D CB 1.153 41.601 40.800 -0.586 0.000 1.416 64 D HN 0.482 nan 8.370 nan 0.000 0.558 65 S N 2.549 118.133 115.700 -0.193 0.000 2.584 65 S HA -0.122 4.344 4.470 -0.006 0.000 0.240 65 S C 1.518 176.092 174.600 -0.043 0.000 0.975 65 S CA 0.408 58.548 58.200 -0.100 0.000 0.949 65 S CB -0.057 63.100 63.200 -0.073 0.000 0.761 65 S HN 0.426 nan 8.310 nan 0.000 0.536 66 R N -0.294 120.200 120.500 -0.011 0.000 2.236 66 R HA 0.268 4.604 4.340 -0.006 0.000 0.208 66 R C -0.410 175.801 176.300 -0.149 0.000 1.036 66 R CA 0.378 56.445 56.100 -0.055 0.000 1.001 66 R CB -0.124 30.143 30.300 -0.055 0.000 0.896 66 R HN 0.416 nan 8.270 nan 0.000 0.464 67 F N 0.628 120.505 119.950 -0.122 0.000 2.408 67 F HA 0.244 4.771 4.527 0.001 0.000 0.344 67 F C 0.771 176.517 175.800 -0.089 0.000 1.112 67 F CA -0.376 57.542 58.000 -0.137 0.000 1.096 67 F CB 1.418 40.266 39.000 -0.254 0.000 1.129 67 F HN -0.059 nan 8.300 nan 0.000 0.486 68 S N 3.438 119.218 115.700 0.133 0.000 2.840 68 S HA 0.833 5.300 4.470 -0.006 0.000 0.307 68 S C -0.922 173.523 174.600 -0.259 0.000 1.180 68 S CA -1.037 57.230 58.200 0.110 0.000 0.846 68 S CB 2.094 65.365 63.200 0.119 0.000 1.233 68 S HN 0.512 nan 8.310 nan 0.000 0.548 69 M N 0.589 119.799 119.600 -0.650 0.000 2.631 69 M HA 0.472 4.949 4.480 -0.006 0.000 0.288 69 M C -1.437 174.742 176.300 -0.202 0.000 1.260 69 M CA -0.477 54.471 55.300 -0.587 0.000 0.842 69 M CB 2.787 34.800 32.600 -0.978 0.000 1.743 69 M HN 0.711 nan 8.290 nan 0.000 0.461 70 T N 1.872 116.363 114.554 -0.104 0.000 2.893 70 T HA 0.555 4.902 4.350 -0.006 0.000 0.324 70 T C -0.831 173.931 174.700 0.104 0.000 1.082 70 T CA -0.446 61.672 62.100 0.029 0.000 0.983 70 T CB 0.562 69.443 68.868 0.021 0.000 1.005 70 T HN 0.349 nan 8.240 nan 0.000 0.475 71 V N 5.536 125.562 119.914 0.186 0.000 2.444 71 V HA 0.614 4.731 4.120 -0.006 0.000 0.294 71 V C -0.345 175.903 176.094 0.256 0.000 1.022 71 V CA -0.857 61.630 62.300 0.311 0.000 0.850 71 V CB 1.392 33.461 31.823 0.410 0.000 0.992 71 V HN 0.998 nan 8.190 nan 0.000 0.426 72 N N 2.304 121.152 118.700 0.247 0.000 3.633 72 N HA 0.280 5.016 4.740 -0.006 0.000 0.344 72 N C 0.470 176.080 175.510 0.167 0.000 1.627 72 N CA -0.527 52.632 53.050 0.182 0.000 0.754 72 N CB 0.416 38.980 38.487 0.128 0.000 2.450 72 N HN 0.223 nan 8.380 nan 0.000 0.592 73 D N -1.247 119.221 120.400 0.112 0.000 2.183 73 D HA -0.014 4.622 4.640 -0.006 0.000 0.203 73 D C 1.154 177.498 176.300 0.074 0.000 0.969 73 D CA 1.499 55.547 54.000 0.079 0.000 0.842 73 D CB 0.269 41.102 40.800 0.055 0.000 0.957 73 D HN 0.546 nan 8.370 nan 0.000 0.484 74 Q N -0.817 119.036 119.800 0.089 0.000 2.324 74 Q HA 0.162 4.499 4.340 -0.006 0.000 0.207 74 Q C 0.293 176.368 176.000 0.125 0.000 0.928 74 Q CA 0.488 56.344 55.803 0.087 0.000 0.890 74 Q CB 0.659 29.442 28.738 0.074 0.000 1.001 74 Q HN 0.013 nan 8.270 nan 0.000 0.517 75 K N 0.381 120.880 120.400 0.165 0.000 2.203 75 K HA 0.344 4.660 4.320 -0.006 0.000 0.251 75 K C -1.387 175.424 176.600 0.350 0.000 0.944 75 K CA -0.614 55.801 56.287 0.213 0.000 0.829 75 K CB 1.667 34.263 32.500 0.160 0.000 1.125 75 K HN -0.097 nan 8.250 nan 0.000 0.430 76 F N 2.580 122.647 119.950 0.196 0.000 2.593 76 F HA 0.274 4.799 4.527 -0.004 0.000 0.336 76 F C -1.243 174.803 175.800 0.410 0.000 1.491 76 F CA -0.865 57.298 58.000 0.272 0.000 1.114 76 F CB 0.410 39.557 39.000 0.246 0.000 1.468 76 F HN 0.393 nan 8.300 nan 0.000 0.579 77 D N 2.800 123.274 120.400 0.122 0.000 2.168 77 D HA 0.313 4.949 4.640 -0.006 0.000 0.246 77 D C -0.420 175.768 176.300 -0.185 0.000 1.050 77 D CA -0.034 54.021 54.000 0.092 0.000 0.857 77 D CB 2.564 43.398 40.800 0.057 0.000 1.169 77 D HN 0.343 nan 8.370 nan 0.000 0.453 78 L N 3.036 124.019 121.223 -0.399 0.000 2.276 78 L HA 0.280 4.616 4.340 -0.006 0.000 0.286 78 L C -0.470 176.154 176.870 -0.410 0.000 1.061 78 L CA -0.436 54.042 54.840 -0.603 0.000 0.807 78 L CB 0.430 41.786 42.059 -1.171 0.000 1.177 78 L HN 0.215 nan 8.230 nan 0.000 0.429 79 N N 5.083 123.603 118.700 -0.299 0.000 2.321 79 N HA 0.547 5.283 4.740 -0.006 0.000 0.299 79 N C -1.083 174.209 175.510 -0.364 0.000 1.048 79 N CA -0.428 52.458 53.050 -0.273 0.000 0.836 79 N CB 2.559 40.934 38.487 -0.187 0.000 1.269 79 N HN 0.298 nan 8.380 nan 0.000 0.486 80 I N 2.172 122.476 120.570 -0.444 0.000 2.465 80 I HA 0.369 4.536 4.170 -0.006 0.000 0.291 80 I C -0.435 175.475 176.117 -0.345 0.000 1.014 80 I CA -0.476 60.458 61.300 -0.609 0.000 1.093 80 I CB 1.612 39.158 38.000 -0.756 0.000 1.267 80 I HN 0.288 nan 8.210 nan 0.000 0.431 81 I N 5.185 125.588 120.570 -0.279 0.000 2.330 81 I HA 0.461 4.627 4.170 -0.006 0.000 0.289 81 I C 0.857 176.895 176.117 -0.132 0.000 1.001 81 I CA -0.567 60.635 61.300 -0.162 0.000 1.193 81 I CB 0.554 38.487 38.000 -0.112 0.000 1.345 81 I HN 0.805 nan 8.210 nan 0.000 0.461 82 G N 5.168 113.912 108.800 -0.093 0.000 2.470 82 G HA2 -0.028 3.928 3.960 -0.006 0.000 0.286 82 G HA3 -0.028 3.928 3.960 -0.006 0.000 0.286 82 G C 0.436 175.321 174.900 -0.026 0.000 1.115 82 G CA -0.089 44.982 45.100 -0.049 0.000 1.122 82 G HN 1.093 nan 8.290 nan 0.000 0.522 83 A N 0.643 123.465 122.820 0.003 0.000 2.587 83 A HA 0.532 4.848 4.320 -0.006 0.000 0.235 83 A C 0.986 178.667 177.584 0.162 0.000 1.044 83 A CA 0.792 52.895 52.037 0.110 0.000 0.754 83 A CB 0.249 19.369 19.000 0.200 0.000 0.968 83 A HN 0.815 nan 8.150 nan 0.000 0.509 84 R N 1.157 121.733 120.500 0.127 0.000 2.778 84 R HA 0.287 4.623 4.340 -0.006 0.000 0.277 84 R C 0.669 176.718 176.300 -0.419 0.000 0.977 84 R CA -0.645 55.414 56.100 -0.069 0.000 0.950 84 R CB 1.385 31.671 30.300 -0.023 0.000 1.165 84 R HN 0.949 nan 8.270 nan 0.000 0.474 85 E N 1.044 120.772 120.200 -0.785 0.000 2.130 85 E HA -0.246 4.100 4.350 -0.006 0.000 0.196 85 E C 0.455 176.768 176.600 -0.478 0.000 0.998 85 E CA 1.551 57.240 56.400 -1.185 0.000 0.806 85 E CB 0.183 29.511 29.700 -0.620 0.000 0.738 85 E HN 0.480 nan 8.360 nan 0.000 0.459 86 D N 0.427 120.706 120.400 -0.202 0.000 2.378 86 D HA -0.112 4.524 4.640 -0.006 0.000 0.222 86 D C 0.870 177.201 176.300 0.051 0.000 0.980 86 D CA 0.565 54.540 54.000 -0.043 0.000 0.907 86 D CB -0.089 40.703 40.800 -0.013 0.000 0.899 86 D HN 0.258 nan 8.370 nan 0.000 0.527 87 D N 0.401 120.888 120.400 0.144 0.000 2.277 87 D HA -0.022 4.614 4.640 -0.006 0.000 0.208 87 D C 1.357 177.870 176.300 0.354 0.000 0.962 87 D CA 0.315 54.519 54.000 0.341 0.000 0.865 87 D CB -0.311 40.738 40.800 0.414 0.000 0.939 87 D HN 0.081 nan 8.370 nan 0.000 0.510 88 G N -0.391 108.662 108.800 0.423 0.000 2.474 88 G HA2 0.396 4.352 3.960 -0.006 0.000 0.233 88 G HA3 0.396 4.352 3.960 -0.006 0.000 0.233 88 G C 0.572 175.291 174.900 -0.302 0.000 1.278 88 G CA 0.518 45.849 45.100 0.384 0.000 0.861 88 G HN 0.417 nan 8.290 nan 0.000 0.567 89 G N 0.782 109.167 108.800 -0.692 0.000 2.350 89 G HA2 0.310 4.266 3.960 -0.006 0.000 0.282 89 G HA3 0.310 4.266 3.960 -0.006 0.000 0.282 89 G C -1.125 173.396 174.900 -0.631 0.000 1.314 89 G CA -0.805 43.469 45.100 -1.376 0.000 0.915 89 G HN 0.718 nan 8.290 nan 0.000 0.499 90 E N -0.413 119.376 120.200 -0.686 0.000 2.171 90 E HA 0.566 4.912 4.350 -0.006 0.000 0.271 90 E C -1.607 174.398 176.600 -0.992 0.000 0.916 90 E CA -0.552 55.526 56.400 -0.537 0.000 0.774 90 E CB 2.162 31.651 29.700 -0.353 0.000 1.128 90 E HN 0.390 nan 8.360 nan 0.000 0.403 91 Y N 1.681 121.634 120.300 -0.579 0.000 2.341 91 Y HA 0.403 4.950 4.550 -0.004 0.000 0.338 91 Y C -0.617 175.233 175.900 -0.082 0.000 0.965 91 Y CA -0.799 57.110 58.100 -0.318 0.000 1.108 91 Y CB 0.972 39.390 38.460 -0.069 0.000 1.180 91 Y HN 0.391 nan 8.280 nan 0.000 0.458 92 F N 2.098 122.366 119.950 0.529 0.000 2.493 92 F HA 0.509 5.033 4.527 -0.005 0.000 0.329 92 F C -0.252 175.702 175.800 0.257 0.000 1.126 92 F CA -0.994 57.141 58.000 0.226 0.000 0.937 92 F CB 1.242 40.031 39.000 -0.351 0.000 1.146 92 F HN 0.388 nan 8.300 nan 0.000 0.442 93 c N 3.149 121.747 118.600 -0.002 0.000 2.295 93 c HA 0.932 5.498 4.570 -0.006 0.000 0.331 93 c C 0.317 174.505 174.090 0.163 0.000 1.280 93 c CA 0.067 56.176 56.329 -0.367 0.000 1.746 93 c CB -0.359 41.474 42.510 -1.130 0.000 2.328 93 c HN 1.038 nan 8.230 nan 0.000 0.521 94 G N 3.640 112.550 108.800 0.184 0.000 2.708 94 G HA2 0.609 4.565 3.960 -0.006 0.000 0.289 94 G HA3 0.609 4.565 3.960 -0.006 0.000 0.289 94 G C -2.021 172.814 174.900 -0.109 0.000 1.416 94 G CA -0.202 44.845 45.100 -0.088 0.000 0.829 94 G HN 0.746 nan 8.290 nan 0.000 0.480 95 E N 0.019 120.083 120.200 -0.226 0.000 2.265 95 E HA 0.414 4.760 4.350 -0.006 0.000 0.262 95 E C -0.814 175.670 176.600 -0.194 0.000 0.889 95 E CA -0.544 55.757 56.400 -0.166 0.000 0.789 95 E CB 2.457 32.062 29.700 -0.157 0.000 1.221 95 E HN 0.251 nan 8.360 nan 0.000 0.414 96 V N 4.391 124.222 119.914 -0.138 0.000 2.540 96 V HA 0.021 4.137 4.120 -0.006 0.000 0.297 96 V C 0.073 176.099 176.094 -0.114 0.000 1.024 96 V CA 1.075 63.299 62.300 -0.128 0.000 1.105 96 V CB 0.588 32.366 31.823 -0.076 0.000 0.938 96 V HN 0.728 nan 8.190 nan 0.000 0.482 97 E N 3.462 123.592 120.200 -0.117 0.000 2.777 97 E HA 0.284 4.630 4.350 -0.006 0.000 0.375 97 E C 0.555 177.104 176.600 -0.086 0.000 1.093 97 E CA 0.201 56.542 56.400 -0.099 0.000 0.755 97 E CB 1.094 30.728 29.700 -0.110 0.000 1.595 97 E HN 0.784 nan 8.360 nan 0.000 0.380 98 G N 1.802 110.561 108.800 -0.068 0.000 2.834 98 G HA2 0.025 3.981 3.960 -0.006 0.000 0.198 98 G HA3 0.025 3.981 3.960 -0.006 0.000 0.198 98 G C 1.230 176.098 174.900 -0.054 0.000 1.070 98 G CA 0.007 45.072 45.100 -0.059 0.000 0.771 98 G HN 0.401 nan 8.290 nan 0.000 0.601 99 I N 0.664 121.204 120.570 -0.050 0.000 3.291 99 I HA 0.287 4.453 4.170 -0.006 0.000 0.279 99 I C 0.510 176.594 176.117 -0.055 0.000 1.294 99 I CA 0.098 61.371 61.300 -0.045 0.000 1.428 99 I CB -1.348 36.631 38.000 -0.035 0.000 1.070 99 I HN 0.175 nan 8.210 nan 0.000 0.478 100 I N -1.550 118.974 120.570 -0.076 0.000 3.074 100 I HA 0.599 4.765 4.170 -0.006 0.000 0.310 100 I C -0.717 175.306 176.117 -0.156 0.000 1.153 100 I CA -1.309 59.931 61.300 -0.100 0.000 0.993 100 I CB 2.082 40.028 38.000 -0.090 0.000 1.237 100 I HN -0.154 nan 8.210 nan 0.000 0.443 101 I N 2.376 122.806 120.570 -0.234 0.000 2.385 101 I HA 0.449 4.615 4.170 -0.006 0.000 0.294 101 I C -0.830 174.998 176.117 -0.481 0.000 0.988 101 I CA -0.510 60.546 61.300 -0.406 0.000 1.265 101 I CB 1.169 38.799 38.000 -0.617 0.000 1.388 101 I HN 0.696 nan 8.210 nan 0.000 0.480 102 K N 7.501 127.637 120.400 -0.441 0.000 2.265 102 K HA 0.384 4.700 4.320 -0.006 0.000 0.267 102 K C -1.309 175.049 176.600 -0.403 0.000 0.994 102 K CA -0.454 55.635 56.287 -0.330 0.000 0.860 102 K CB 1.371 33.766 32.500 -0.175 0.000 1.099 102 K HN 0.320 nan 8.250 nan 0.000 0.448 103 F N 1.010 120.898 119.950 -0.103 0.000 2.394 103 F HA 0.096 4.619 4.527 -0.006 0.000 0.340 103 F C 1.824 177.585 175.800 -0.065 0.000 1.105 103 F CA -0.258 57.690 58.000 -0.088 0.000 1.124 103 F CB 1.484 40.412 39.000 -0.120 0.000 1.145 103 F HN 0.590 nan 8.300 nan 0.000 0.505 104 T N -2.609 112.015 114.554 0.117 0.000 3.000 104 T HA 0.258 4.605 4.350 -0.006 0.000 0.248 104 T C 0.357 175.101 174.700 0.074 0.000 1.034 104 T CA 0.527 62.661 62.100 0.057 0.000 1.060 104 T CB -0.042 68.836 68.868 0.017 0.000 0.983 104 T HN 0.529 nan 8.240 nan 0.000 0.482 105 S N -0.994 114.763 115.700 0.096 0.000 2.615 105 S HA 0.790 5.256 4.470 -0.006 0.000 0.269 105 S C -0.676 174.035 174.600 0.186 0.000 1.161 105 S CA -0.440 57.828 58.200 0.113 0.000 0.817 105 S CB 1.591 64.891 63.200 0.166 0.000 1.131 105 S HN 1.017 nan 8.310 nan 0.000 0.467 106 G N -0.249 108.687 108.800 0.227 0.000 2.579 106 G HA2 0.592 4.548 3.960 -0.006 0.000 0.292 106 G HA3 0.592 4.548 3.960 -0.006 0.000 0.292 106 G C -1.655 173.446 174.900 0.336 0.000 1.484 106 G CA -0.532 44.802 45.100 0.390 0.000 0.813 106 G HN 0.834 nan 8.290 nan 0.000 0.515 107 T N 0.316 115.097 114.554 0.378 0.000 2.881 107 T HA 0.529 4.876 4.350 -0.006 0.000 0.290 107 T C -0.201 174.627 174.700 0.213 0.000 1.000 107 T CA -0.630 61.643 62.100 0.288 0.000 0.978 107 T CB 1.899 70.918 68.868 0.251 0.000 0.997 107 T HN 0.583 nan 8.240 nan 0.000 0.443 108 R N 3.023 123.632 120.500 0.182 0.000 2.198 108 R HA 0.511 4.847 4.340 -0.006 0.000 0.339 108 R C -1.153 175.241 176.300 0.156 0.000 1.020 108 R CA -0.719 55.485 56.100 0.174 0.000 0.864 108 R CB 0.202 30.618 30.300 0.193 0.000 1.105 108 R HN 0.382 nan 8.270 nan 0.000 0.463 109 L N 5.371 126.693 121.223 0.164 0.000 2.265 109 L HA 0.313 4.649 4.340 -0.006 0.000 0.289 109 L C -0.914 176.070 176.870 0.191 0.000 1.033 109 L CA 0.155 55.053 54.840 0.097 0.000 0.814 109 L CB 1.416 43.524 42.059 0.082 0.000 1.203 109 L HN 0.675 nan 8.230 nan 0.000 0.423 110 Q N 3.412 123.242 119.800 0.049 0.000 2.484 110 Q HA 0.617 4.953 4.340 -0.006 0.000 0.285 110 Q C -1.350 174.546 176.000 -0.173 0.000 1.097 110 Q CA -0.798 55.087 55.803 0.136 0.000 0.802 110 Q CB 2.023 30.846 28.738 0.141 0.000 1.444 110 Q HN 0.444 nan 8.270 nan 0.000 0.429 111 F N 0.000 120.007 119.950 0.095 0.000 2.286 111 F HA 0.000 4.520 4.527 -0.012 0.000 0.279 111 F CA 0.000 58.033 58.000 0.055 0.000 1.383 111 F CB 0.000 39.036 39.000 0.060 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574