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 3hkz_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEIRILKSES NYLELEIEGE DHTLGNLIAG TLRRISGVSF ASYYQPHPLS DATA SEQUENCE DKIIVKILTD GSITPKDALL KAIENIRGMT SHYIDEIKGL TK 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 E N 3.467 123.661 120.200 -0.010 0.000 2.331 2 E HA 0.435 4.785 4.350 -0.000 0.000 0.243 2 E C -0.922 175.672 176.600 -0.010 0.000 0.925 2 E CA -0.548 55.847 56.400 -0.009 0.000 0.760 2 E CB 1.621 31.317 29.700 -0.006 0.000 1.254 2 E HN 0.702 nan 8.360 nan 0.000 0.419 3 I N 1.772 122.336 120.570 -0.011 0.000 2.948 3 I HA -0.013 4.157 4.170 -0.000 0.000 0.290 3 I C 0.793 176.905 176.117 -0.009 0.000 1.226 3 I CA 0.796 62.089 61.300 -0.012 0.000 1.413 3 I CB 0.234 38.225 38.000 -0.014 0.000 1.352 3 I HN 0.245 nan 8.210 nan 0.000 0.597 4 R N 5.403 125.898 120.500 -0.008 0.000 2.605 4 R HA 0.390 4.729 4.340 -0.000 0.000 0.291 4 R C -0.931 175.367 176.300 -0.003 0.000 1.226 4 R CA -0.643 55.454 56.100 -0.005 0.000 0.981 4 R CB 0.979 31.277 30.300 -0.003 0.000 1.215 4 R HN 0.696 nan 8.270 nan 0.000 0.428 5 I N 6.156 126.724 120.570 -0.003 0.000 2.671 5 I HA -0.036 4.134 4.170 -0.000 0.000 0.285 5 I C -0.228 175.894 176.117 0.007 0.000 1.148 5 I CA 0.263 61.561 61.300 -0.002 0.000 1.386 5 I CB 0.337 38.336 38.000 -0.002 0.000 1.406 5 I HN 0.746 nan 8.210 nan 0.000 0.540 6 L N 7.068 128.298 121.223 0.011 0.000 2.564 6 L HA 0.213 4.552 4.340 -0.000 0.000 0.158 6 L C 0.714 177.607 176.870 0.038 0.000 1.506 6 L CA -0.311 54.544 54.840 0.026 0.000 3.117 6 L CB -0.132 41.950 42.059 0.038 0.000 2.996 6 L HN 0.559 nan 8.230 nan 0.000 0.992 7 K N 0.479 120.918 120.400 0.064 0.000 2.416 7 K HA 0.088 4.408 4.320 -0.000 0.000 0.283 7 K C -0.800 175.858 176.600 0.097 0.000 1.037 7 K CA 0.148 56.491 56.287 0.093 0.000 0.995 7 K CB 0.736 33.323 32.500 0.146 0.000 0.938 7 K HN 0.291 nan 8.250 nan 0.000 0.475 8 S N 3.426 119.176 115.700 0.084 0.000 2.536 8 S HA 0.369 4.839 4.470 -0.000 0.000 0.287 8 S C -1.770 172.888 174.600 0.096 0.000 1.101 8 S CA -0.704 57.546 58.200 0.083 0.000 0.950 8 S CB 1.450 64.673 63.200 0.037 0.000 1.056 8 S HN 0.738 nan 8.310 nan 0.000 0.481 9 E N 2.277 122.550 120.200 0.122 0.000 2.454 9 E HA 0.412 4.762 4.350 -0.000 0.000 0.315 9 E C 0.125 176.778 176.600 0.089 0.000 0.907 9 E CA 0.271 56.724 56.400 0.087 0.000 0.797 9 E CB 1.233 30.974 29.700 0.068 0.000 1.396 9 E HN 0.698 nan 8.360 nan 0.000 0.389 10 S N 4.020 119.756 115.700 0.060 0.000 4.149 10 S HA -0.374 4.095 4.470 -0.000 0.000 0.536 10 S C 0.967 175.605 174.600 0.063 0.000 1.562 10 S CA 2.578 60.808 58.200 0.050 0.000 3.928 10 S CB -1.095 62.127 63.200 0.038 0.000 1.486 10 S HN 0.651 nan 8.310 nan 0.000 0.455 11 N N 0.783 119.534 118.700 0.084 0.000 2.276 11 N HA 0.379 5.119 4.740 -0.000 0.000 0.212 11 N C -0.341 175.274 175.510 0.176 0.000 1.127 11 N CA 0.513 53.623 53.050 0.100 0.000 0.834 11 N CB 0.557 39.092 38.487 0.080 0.000 1.014 11 N HN 0.649 nan 8.380 nan 0.000 0.491 12 Y N -0.340 119.969 120.300 0.014 0.000 2.552 12 Y HA 0.581 5.131 4.550 -0.000 0.000 0.337 12 Y C -1.989 173.922 175.900 0.020 0.000 1.094 12 Y CA -1.324 56.785 58.100 0.015 0.000 1.028 12 Y CB 1.238 39.695 38.460 -0.004 0.000 1.321 12 Y HN -0.146 nan 8.280 nan 0.000 0.456 13 L N 4.228 125.031 121.223 -0.700 0.000 2.505 13 L HA 0.466 4.806 4.340 -0.000 0.000 0.266 13 L C -1.569 174.971 176.870 -0.549 0.000 0.954 13 L CA -0.380 54.188 54.840 -0.454 0.000 0.852 13 L CB 2.197 44.136 42.059 -0.200 0.000 1.282 13 L HN 0.715 nan 8.230 nan 0.000 0.403 14 E N 3.524 123.549 120.200 -0.292 0.000 2.101 14 E HA 0.511 4.861 4.350 -0.000 0.000 0.260 14 E C -1.568 175.003 176.600 -0.049 0.000 0.897 14 E CA -0.306 56.016 56.400 -0.130 0.000 0.744 14 E CB 1.021 30.727 29.700 0.009 0.000 1.140 14 E HN 0.459 nan 8.360 nan 0.000 0.419 15 L N 4.394 125.597 121.223 -0.034 0.000 2.356 15 L HA 0.316 4.656 4.340 -0.000 0.000 0.264 15 L C -0.583 176.284 176.870 -0.006 0.000 1.029 15 L CA -0.264 54.564 54.840 -0.020 0.000 0.897 15 L CB 1.203 43.243 42.059 -0.031 0.000 1.256 15 L HN 0.496 nan 8.230 nan 0.000 0.444 16 E N 5.079 125.276 120.200 -0.004 0.000 2.265 16 E HA 0.145 4.495 4.350 -0.000 0.000 0.272 16 E C -0.817 175.775 176.600 -0.014 0.000 1.067 16 E CA -0.187 56.207 56.400 -0.010 0.000 0.900 16 E CB 0.538 30.231 29.700 -0.011 0.000 1.017 16 E HN 0.460 nan 8.360 nan 0.000 0.431 17 I N 4.091 124.651 120.570 -0.017 0.000 2.377 17 I HA 0.232 4.402 4.170 -0.000 0.000 0.293 17 I C 0.244 176.351 176.117 -0.018 0.000 0.987 17 I CA -0.462 60.827 61.300 -0.019 0.000 1.185 17 I CB 1.386 39.370 38.000 -0.027 0.000 1.341 17 I HN 0.591 nan 8.210 nan 0.000 0.455 18 E N 3.794 123.985 120.200 -0.014 0.000 2.156 18 E HA 0.482 4.831 4.350 -0.000 0.000 0.279 18 E C 0.752 177.346 176.600 -0.010 0.000 0.965 18 E CA -0.044 56.349 56.400 -0.011 0.000 0.789 18 E CB 1.158 30.853 29.700 -0.008 0.000 1.098 18 E HN 0.891 nan 8.360 nan 0.000 0.397 19 G N 3.565 112.360 108.800 -0.007 0.000 2.157 19 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.248 19 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.248 19 G C -0.250 174.646 174.900 -0.006 0.000 0.979 19 G CA 0.068 45.164 45.100 -0.006 0.000 0.650 19 G HN 0.504 nan 8.290 nan 0.000 0.529 20 E N 0.712 120.907 120.200 -0.008 0.000 2.266 20 E HA 0.564 4.913 4.350 -0.000 0.000 0.268 20 E C 0.089 176.690 176.600 0.000 0.000 0.879 20 E CA -0.067 56.325 56.400 -0.013 0.000 0.762 20 E CB 1.972 31.652 29.700 -0.033 0.000 1.199 20 E HN 0.538 nan 8.360 nan 0.000 0.422 21 D N -0.852 119.558 120.400 0.016 0.000 2.720 21 D HA 0.188 4.828 4.640 -0.000 0.000 0.232 21 D C 0.717 177.061 176.300 0.074 0.000 1.173 21 D CA -0.353 53.701 54.000 0.090 0.000 1.082 21 D CB 0.023 40.905 40.800 0.136 0.000 1.235 21 D HN 0.259 nan 8.370 nan 0.000 0.636 22 H N -1.484 117.617 119.070 0.052 0.000 2.489 22 H HA 0.014 4.570 4.556 -0.000 0.000 0.293 22 H C 1.538 176.839 175.328 -0.045 0.000 1.066 22 H CA 1.868 57.968 56.048 0.087 0.000 1.305 22 H CB -0.328 29.512 29.762 0.130 0.000 1.386 22 H HN 0.306 nan 8.280 nan 0.000 0.551 23 T N 0.616 115.199 114.554 0.049 0.000 2.668 23 T HA -0.085 4.265 4.350 -0.000 0.000 0.262 23 T C 2.134 176.774 174.700 -0.099 0.000 1.045 23 T CA 0.784 62.871 62.100 -0.021 0.000 1.152 23 T CB -0.185 68.671 68.868 -0.019 0.000 0.864 23 T HN 0.174 nan 8.240 nan 0.000 0.419 24 L N 0.921 122.073 121.223 -0.120 0.000 2.044 24 L HA 0.096 4.436 4.340 -0.000 0.000 0.205 24 L C 2.773 179.490 176.870 -0.255 0.000 1.075 24 L CA 1.852 56.603 54.840 -0.149 0.000 0.747 24 L CB -1.437 40.556 42.059 -0.110 0.000 0.903 24 L HN 0.415 nan 8.230 nan 0.000 0.435 25 G N -0.550 108.004 108.800 -0.410 0.000 2.443 25 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 25 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 25 G C 1.396 175.629 174.900 -1.113 0.000 1.131 25 G CA 0.796 45.418 45.100 -0.796 0.000 0.775 25 G HN 0.392 nan 8.290 nan 0.000 0.547 26 N N 0.065 118.289 118.700 -0.792 0.000 2.207 26 N HA -0.029 4.711 4.740 -0.000 0.000 0.182 26 N C 2.030 177.424 175.510 -0.193 0.000 1.020 26 N CA 0.600 53.431 53.050 -0.366 0.000 0.858 26 N CB -0.293 38.147 38.487 -0.079 0.000 0.991 26 N HN 0.172 nan 8.380 nan 0.000 0.427 27 L N 0.658 121.775 121.223 -0.176 0.000 2.083 27 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 27 L C 1.783 178.584 176.870 -0.115 0.000 1.083 27 L CA 1.258 56.026 54.840 -0.119 0.000 0.752 27 L CB -0.691 41.302 42.059 -0.110 0.000 0.899 27 L HN 0.144 nan 8.230 nan 0.000 0.433 28 I N 0.264 120.743 120.570 -0.151 0.000 2.045 28 I HA -0.279 3.891 4.170 -0.000 0.000 0.233 28 I C 2.658 178.723 176.117 -0.086 0.000 1.048 28 I CA 1.751 62.982 61.300 -0.116 0.000 1.313 28 I CB -1.915 36.006 38.000 -0.132 0.000 1.043 28 I HN 0.326 nan 8.210 nan 0.000 0.393 29 A N 0.660 123.424 122.820 -0.093 0.000 1.972 29 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 29 A C 2.405 179.975 177.584 -0.023 0.000 1.169 29 A CA 1.827 53.850 52.037 -0.023 0.000 0.635 29 A CB -1.309 17.726 19.000 0.060 0.000 0.810 29 A HN 0.540 nan 8.150 nan 0.000 0.446 30 G N -1.618 107.161 108.800 -0.035 0.000 2.448 30 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.218 30 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.218 30 G C 1.440 176.321 174.900 -0.032 0.000 1.135 30 G CA 1.439 46.523 45.100 -0.027 0.000 0.784 30 G HN 0.433 nan 8.290 nan 0.000 0.543 31 T N 0.826 115.357 114.554 -0.038 0.000 2.985 31 T HA 0.125 4.475 4.350 -0.000 0.000 0.266 31 T C 2.175 176.859 174.700 -0.026 0.000 1.076 31 T CA 0.111 62.192 62.100 -0.032 0.000 1.135 31 T CB 0.002 68.847 68.868 -0.038 0.000 0.890 31 T HN 0.107 nan 8.240 nan 0.000 0.480 32 L N 0.455 121.662 121.223 -0.028 0.000 2.395 32 L HA 0.090 4.430 4.340 -0.000 0.000 0.218 32 L C 2.620 179.478 176.870 -0.021 0.000 1.130 32 L CA 0.720 55.548 54.840 -0.019 0.000 0.826 32 L CB -0.131 41.920 42.059 -0.014 0.000 0.941 32 L HN 0.170 nan 8.230 nan 0.000 0.451 33 R N 0.041 120.521 120.500 -0.034 0.000 2.093 33 R HA -0.021 4.318 4.340 -0.000 0.000 0.224 33 R C 0.759 177.043 176.300 -0.027 0.000 1.101 33 R CA 0.668 56.740 56.100 -0.046 0.000 0.979 33 R CB 0.013 30.271 30.300 -0.069 0.000 0.877 33 R HN 0.300 nan 8.270 nan 0.000 0.441 34 R N 1.383 121.871 120.500 -0.020 0.000 4.306 34 R HA 0.285 4.625 4.340 -0.000 0.000 0.266 34 R C -0.552 175.744 176.300 -0.005 0.000 1.624 34 R CA 0.090 56.183 56.100 -0.011 0.000 1.487 34 R CB 0.300 30.594 30.300 -0.010 0.000 1.441 34 R HN 0.034 nan 8.270 nan 0.000 0.750 35 I N 2.003 122.571 120.570 -0.002 0.000 2.448 35 I HA 0.039 4.209 4.170 -0.000 0.000 0.281 35 I C 0.488 176.610 176.117 0.007 0.000 1.027 35 I CA -0.733 60.569 61.300 0.002 0.000 1.111 35 I CB 1.749 39.749 38.000 0.001 0.000 1.236 35 I HN 0.362 nan 8.210 nan 0.000 0.452 36 S N 4.036 119.740 115.700 0.008 0.000 3.864 36 S HA -0.128 4.342 4.470 -0.000 0.000 0.350 36 S C 1.107 175.716 174.600 0.015 0.000 0.583 36 S CA 0.563 58.770 58.200 0.010 0.000 1.690 36 S CB -1.171 62.035 63.200 0.010 0.000 1.356 36 S HN 1.497 nan 8.310 nan 0.000 0.468 37 G N 1.136 109.946 108.800 0.017 0.000 2.291 37 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.271 37 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.271 37 G C -0.137 174.783 174.900 0.034 0.000 1.099 37 G CA -0.266 44.849 45.100 0.024 0.000 0.919 37 G HN 1.483 nan 8.290 nan 0.000 0.496 38 V N 1.004 120.939 119.914 0.035 0.000 2.333 38 V HA 0.339 4.459 4.120 -0.000 0.000 0.274 38 V C 1.603 177.740 176.094 0.070 0.000 1.028 38 V CA 0.593 62.925 62.300 0.053 0.000 0.851 38 V CB 1.303 33.151 31.823 0.042 0.000 1.000 38 V HN 0.444 nan 8.190 nan 0.000 0.456 39 S N 4.288 120.050 115.700 0.104 0.000 2.399 39 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 39 S C 0.174 174.896 174.600 0.203 0.000 1.022 39 S CA 1.403 59.681 58.200 0.130 0.000 0.983 39 S CB -0.069 63.212 63.200 0.136 0.000 0.803 39 S HN 0.640 nan 8.310 nan 0.000 0.480 40 F N -0.391 119.590 119.950 0.052 0.000 2.622 40 F HA 0.556 5.083 4.527 -0.000 0.000 0.318 40 F C -1.617 174.218 175.800 0.059 0.000 1.135 40 F CA -0.690 57.345 58.000 0.059 0.000 1.015 40 F CB 1.123 40.171 39.000 0.080 0.000 1.275 40 F HN -0.118 nan 8.300 nan 0.000 0.457 41 A N 4.078 126.783 122.820 -0.192 0.000 2.485 41 A HA 0.689 5.009 4.320 -0.000 0.000 0.285 41 A C -1.215 176.281 177.584 -0.147 0.000 1.045 41 A CA 0.193 52.224 52.037 -0.010 0.000 0.792 41 A CB 1.116 20.115 19.000 -0.002 0.000 1.307 41 A HN 1.401 nan 8.150 nan 0.000 0.406 42 S N 1.393 117.138 115.700 0.075 0.000 2.727 42 S HA 0.926 5.395 4.470 -0.000 0.000 0.278 42 S C -0.855 173.911 174.600 0.277 0.000 1.186 42 S CA -0.130 58.141 58.200 0.118 0.000 0.836 42 S CB 1.125 64.341 63.200 0.027 0.000 1.186 42 S HN 2.075 nan 8.310 nan 0.000 0.499 43 Y N -0.665 119.695 120.300 0.099 0.000 2.655 43 Y HA 0.845 5.395 4.550 -0.000 0.000 0.336 43 Y C -1.064 174.980 175.900 0.239 0.000 1.154 43 Y CA -1.369 56.823 58.100 0.154 0.000 1.055 43 Y CB 0.823 39.313 38.460 0.051 0.000 1.295 43 Y HN 1.101 nan 8.280 nan 0.000 0.465 44 Y N -0.056 119.974 120.300 -0.450 0.000 2.900 44 Y HA 0.740 5.290 4.550 -0.000 0.000 0.318 44 Y C -1.861 173.870 175.900 -0.281 0.000 1.457 44 Y CA -1.645 56.087 58.100 -0.614 0.000 1.082 44 Y CB 1.283 39.573 38.460 -0.282 0.000 1.419 44 Y HN 0.700 nan 8.280 nan 0.000 0.459 45 Q N 0.017 119.583 119.800 -0.390 0.000 2.345 45 Q HA 0.585 4.925 4.340 -0.000 0.000 0.268 45 Q C -2.713 173.034 176.000 -0.422 0.000 1.054 45 Q CA -2.054 53.551 55.803 -0.330 0.000 0.835 45 Q CB 2.096 30.771 28.738 -0.105 0.000 1.339 45 Q HN 0.308 nan 8.270 nan 0.000 0.447 46 P HA -0.253 nan 4.420 nan 0.000 0.222 46 P C -0.579 176.745 177.300 0.040 0.000 0.846 46 P CA 1.744 64.761 63.100 -0.137 0.000 1.068 46 P CB -0.010 31.669 31.700 -0.035 0.000 0.669 47 H N -4.282 114.761 119.070 -0.045 0.000 3.099 47 H HA 0.185 4.741 4.556 -0.000 0.000 0.342 47 H C -2.510 172.825 175.328 0.012 0.000 1.054 47 H CA -1.706 54.340 56.048 -0.002 0.000 1.328 47 H CB 0.790 30.555 29.762 0.005 0.000 1.876 47 H HN -0.080 nan 8.280 nan 0.000 0.495 48 P HA -0.293 nan 4.420 nan 0.000 0.231 48 P C 0.883 178.004 177.300 -0.299 0.000 1.032 48 P CA 1.485 64.457 63.100 -0.213 0.000 1.048 48 P CB 0.111 31.708 31.700 -0.171 0.000 0.731 49 L N -0.109 120.786 121.223 -0.546 0.000 2.449 49 L HA 0.133 4.473 4.340 -0.000 0.000 0.266 49 L C 0.515 177.240 176.870 -0.242 0.000 1.321 49 L CA 1.030 55.660 54.840 -0.350 0.000 1.194 49 L CB -2.051 39.848 42.059 -0.267 0.000 1.384 49 L HN 0.212 nan 8.230 nan 0.000 0.438 50 S N -0.587 115.036 115.700 -0.127 0.000 2.400 50 S HA -0.005 4.465 4.470 -0.000 0.000 0.329 50 S C -0.684 173.901 174.600 -0.026 0.000 0.795 50 S CA -0.960 57.218 58.200 -0.037 0.000 0.823 50 S CB 0.260 63.472 63.200 0.019 0.000 1.155 50 S HN 0.451 nan 8.310 nan 0.000 0.473 51 D N 2.517 122.909 120.400 -0.013 0.000 2.551 51 D HA 0.321 4.960 4.640 -0.000 0.000 0.223 51 D C -0.250 176.051 176.300 0.001 0.000 1.144 51 D CA 0.357 54.357 54.000 -0.000 0.000 1.025 51 D CB -0.007 40.793 40.800 0.001 0.000 1.085 51 D HN 0.537 nan 8.370 nan 0.000 0.506 52 K N 1.771 122.169 120.400 -0.002 0.000 2.551 52 K HA 0.509 4.829 4.320 -0.000 0.000 0.269 52 K C -0.391 176.191 176.600 -0.029 0.000 0.949 52 K CA -0.727 55.551 56.287 -0.014 0.000 0.849 52 K CB 2.087 34.576 32.500 -0.017 0.000 1.411 52 K HN 0.177 nan 8.250 nan 0.000 0.432 53 I N -1.696 118.855 120.570 -0.032 0.000 3.239 53 I HA 0.652 4.822 4.170 -0.000 0.000 0.314 53 I C -1.009 175.079 176.117 -0.048 0.000 1.126 53 I CA -1.326 59.950 61.300 -0.039 0.000 0.973 53 I CB 1.873 39.907 38.000 0.057 0.000 1.252 53 I HN 0.448 nan 8.210 nan 0.000 0.463 54 I N 2.800 123.346 120.570 -0.040 0.000 2.512 54 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 54 I C -0.785 175.424 176.117 0.153 0.000 1.069 54 I CA -0.908 60.401 61.300 0.014 0.000 1.056 54 I CB 2.265 40.236 38.000 -0.049 0.000 1.229 54 I HN 0.429 nan 8.210 nan 0.000 0.429 55 V N 2.960 122.942 119.914 0.113 0.000 2.435 55 V HA 0.568 4.687 4.120 -0.000 0.000 0.290 55 V C -0.328 175.809 176.094 0.071 0.000 1.030 55 V CA -0.813 61.565 62.300 0.131 0.000 0.881 55 V CB 1.270 33.130 31.823 0.063 0.000 0.983 55 V HN 0.602 nan 8.190 nan 0.000 0.445 56 K N 5.280 125.753 120.400 0.122 0.000 2.213 56 K HA 0.783 5.103 4.320 -0.000 0.000 0.270 56 K C -1.099 175.535 176.600 0.057 0.000 1.002 56 K CA -0.372 55.938 56.287 0.039 0.000 0.868 56 K CB 1.790 34.422 32.500 0.220 0.000 1.093 56 K HN 0.752 nan 8.250 nan 0.000 0.454 57 I N 3.087 123.571 120.570 -0.143 0.000 2.533 57 I HA 0.386 4.555 4.170 -0.000 0.000 0.290 57 I C -1.282 174.837 176.117 0.004 0.000 1.056 57 I CA -1.148 60.146 61.300 -0.010 0.000 1.057 57 I CB 1.647 39.621 38.000 -0.043 0.000 1.240 57 I HN 0.329 nan 8.210 nan 0.000 0.423 58 L N 5.055 126.414 121.223 0.226 0.000 2.409 58 L HA 0.726 5.065 4.340 -0.000 0.000 0.272 58 L C -0.324 176.659 176.870 0.189 0.000 0.980 58 L CA 0.265 55.282 54.840 0.294 0.000 0.826 58 L CB 2.056 44.340 42.059 0.374 0.000 1.268 58 L HN 0.760 nan 8.230 nan 0.000 0.407 59 T N 0.828 115.465 114.554 0.138 0.000 2.938 59 T HA 0.541 4.891 4.350 -0.000 0.000 0.285 59 T C -0.913 173.835 174.700 0.080 0.000 1.028 59 T CA -0.324 61.832 62.100 0.094 0.000 1.005 59 T CB 1.082 69.988 68.868 0.065 0.000 1.157 59 T HN 0.732 nan 8.240 nan 0.000 0.550 60 D N 0.170 120.606 120.400 0.059 0.000 2.863 60 D HA 0.403 5.043 4.640 -0.000 0.000 0.323 60 D C 1.244 177.566 176.300 0.036 0.000 1.286 60 D CA 0.089 54.117 54.000 0.047 0.000 0.921 60 D CB -0.226 40.599 40.800 0.042 0.000 1.024 60 D HN 0.924 nan 8.370 nan 0.000 0.505 61 G N 1.287 110.109 108.800 0.037 0.000 4.825 61 G HA2 -0.488 3.472 3.960 -0.000 0.000 0.224 61 G HA3 -0.488 3.472 3.960 -0.000 0.000 0.224 61 G C 1.551 176.466 174.900 0.026 0.000 1.356 61 G CA 0.793 45.910 45.100 0.029 0.000 0.966 61 G HN 0.484 nan 8.290 nan 0.000 0.690 62 S N 0.373 116.087 115.700 0.024 0.000 2.469 62 S HA -0.267 4.202 4.470 -0.000 0.000 0.309 62 S C 1.108 175.720 174.600 0.019 0.000 1.209 62 S CA 2.091 60.303 58.200 0.020 0.000 1.281 62 S CB -0.366 62.847 63.200 0.021 0.000 1.265 62 S HN 0.918 nan 8.310 nan 0.000 0.452 63 I N 1.607 122.190 120.570 0.022 0.000 2.436 63 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 63 I C 0.413 176.543 176.117 0.022 0.000 1.010 63 I CA -0.511 60.800 61.300 0.019 0.000 1.098 63 I CB 0.847 38.856 38.000 0.016 0.000 1.266 63 I HN 0.260 nan 8.210 nan 0.000 0.434 64 T N 3.663 118.228 114.554 0.019 0.000 2.946 64 T HA 0.126 4.475 4.350 -0.000 0.000 0.311 64 T C -1.333 173.377 174.700 0.016 0.000 1.063 64 T CA -0.882 61.231 62.100 0.021 0.000 1.139 64 T CB 0.511 69.389 68.868 0.016 0.000 0.994 64 T HN 0.481 nan 8.240 nan 0.000 0.547 65 P HA -0.197 nan 4.420 nan 0.000 0.217 65 P C 1.199 178.495 177.300 -0.006 0.000 1.148 65 P CA 1.384 64.486 63.100 0.003 0.000 0.834 65 P CB 0.065 31.757 31.700 -0.013 0.000 0.783 66 K N -0.102 120.296 120.400 -0.003 0.000 2.059 66 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 66 K C 1.685 178.282 176.600 -0.004 0.000 1.050 66 K CA 1.928 58.212 56.287 -0.005 0.000 0.927 66 K CB -0.527 31.973 32.500 -0.000 0.000 0.714 66 K HN 0.314 nan 8.250 nan 0.000 0.447 67 D N -0.159 120.241 120.400 -0.000 0.000 2.338 67 D HA 0.053 4.692 4.640 -0.000 0.000 0.208 67 D C 1.856 178.156 176.300 0.000 0.000 0.997 67 D CA 0.626 54.626 54.000 -0.000 0.000 0.880 67 D CB 0.106 40.908 40.800 0.003 0.000 0.980 67 D HN 0.184 nan 8.370 nan 0.000 0.509 68 A N 1.243 124.065 122.820 0.003 0.000 2.019 68 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 68 A C 2.186 179.768 177.584 -0.002 0.000 1.164 68 A CA 0.784 52.823 52.037 0.004 0.000 0.644 68 A CB -0.515 18.492 19.000 0.012 0.000 0.805 68 A HN 0.190 nan 8.150 nan 0.000 0.449 69 L N -1.424 119.795 121.223 -0.007 0.000 2.127 69 L HA 0.022 4.362 4.340 -0.000 0.000 0.203 69 L C 2.139 179.001 176.870 -0.014 0.000 1.080 69 L CA 0.726 55.558 54.840 -0.014 0.000 0.768 69 L CB -0.178 41.869 42.059 -0.020 0.000 0.924 69 L HN 0.252 nan 8.230 nan 0.000 0.444 70 L N 0.212 121.428 121.223 -0.011 0.000 2.127 70 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 70 L C 2.456 179.321 176.870 -0.009 0.000 1.089 70 L CA 1.684 56.517 54.840 -0.011 0.000 0.757 70 L CB -0.905 41.150 42.059 -0.007 0.000 0.899 70 L HN 0.255 nan 8.230 nan 0.000 0.434 71 K N -0.218 120.179 120.400 -0.006 0.000 1.973 71 K HA -0.125 4.195 4.320 -0.000 0.000 0.212 71 K C 2.071 178.665 176.600 -0.009 0.000 1.047 71 K CA 1.695 57.980 56.287 -0.004 0.000 0.937 71 K CB -0.571 31.929 32.500 -0.001 0.000 0.721 71 K HN 0.196 nan 8.250 nan 0.000 0.440 72 A N 1.000 123.813 122.820 -0.011 0.000 2.024 72 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 72 A C 2.182 179.751 177.584 -0.024 0.000 1.164 72 A CA 1.524 53.550 52.037 -0.017 0.000 0.643 72 A CB -0.731 18.257 19.000 -0.020 0.000 0.806 72 A HN 0.411 nan 8.150 nan 0.000 0.451 73 I N -0.416 120.140 120.570 -0.023 0.000 2.163 73 I HA -0.189 3.980 4.170 -0.000 0.000 0.243 73 I C 2.619 178.721 176.117 -0.025 0.000 1.085 73 I CA 1.724 63.007 61.300 -0.027 0.000 1.347 73 I CB -0.764 37.222 38.000 -0.023 0.000 1.044 73 I HN 0.431 nan 8.210 nan 0.000 0.408 74 E N 0.984 121.173 120.200 -0.018 0.000 2.046 74 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 74 E C 1.812 178.402 176.600 -0.016 0.000 0.982 74 E CA 0.991 57.382 56.400 -0.015 0.000 0.800 74 E CB -0.203 29.492 29.700 -0.007 0.000 0.756 74 E HN 0.409 nan 8.360 nan 0.000 0.449 75 N N 0.796 119.488 118.700 -0.013 0.000 2.133 75 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 75 N C 1.908 177.403 175.510 -0.024 0.000 1.012 75 N CA 1.352 54.396 53.050 -0.010 0.000 0.871 75 N CB -0.247 38.235 38.487 -0.009 0.000 1.011 75 N HN 0.250 nan 8.380 nan 0.000 0.435 76 I N 0.072 120.620 120.570 -0.035 0.000 2.163 76 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 76 I C 2.393 178.472 176.117 -0.065 0.000 1.081 76 I CA 0.774 62.043 61.300 -0.052 0.000 1.353 76 I CB -0.311 37.656 38.000 -0.055 0.000 1.054 76 I HN 0.153 nan 8.210 nan 0.000 0.407 77 R N 0.770 121.237 120.500 -0.055 0.000 2.191 77 R HA -0.266 4.074 4.340 -0.000 0.000 0.248 77 R C 2.281 178.514 176.300 -0.112 0.000 1.127 77 R CA 2.391 58.453 56.100 -0.063 0.000 0.943 77 R CB -0.816 29.459 30.300 -0.041 0.000 0.891 77 R HN 0.514 nan 8.270 nan 0.000 0.439 78 G N -0.107 108.629 108.800 -0.106 0.000 2.402 78 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.216 78 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.216 78 G C 1.369 176.089 174.900 -0.301 0.000 1.162 78 G CA 0.840 45.825 45.100 -0.190 0.000 0.777 78 G HN 0.301 nan 8.290 nan 0.000 0.539 79 M N 0.626 120.153 119.600 -0.121 0.000 2.163 79 M HA -0.148 4.332 4.480 -0.000 0.000 0.258 79 M C 2.746 178.980 176.300 -0.110 0.000 1.071 79 M CA 2.493 57.748 55.300 -0.076 0.000 1.093 79 M CB -0.432 32.135 32.600 -0.055 0.000 1.285 79 M HN 0.229 nan 8.290 nan 0.000 0.420 80 T N -0.546 113.942 114.554 -0.111 0.000 2.821 80 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 80 T C 1.913 176.612 174.700 -0.001 0.000 1.046 80 T CA 1.511 63.578 62.100 -0.056 0.000 1.139 80 T CB -0.308 68.519 68.868 -0.069 0.000 0.871 80 T HN 0.383 nan 8.240 nan 0.000 0.454 81 S N 0.784 116.390 115.700 -0.157 0.000 2.343 81 S HA -0.150 4.320 4.470 -0.000 0.000 0.219 81 S C 1.989 176.536 174.600 -0.088 0.000 1.033 81 S CA 1.098 59.211 58.200 -0.145 0.000 1.014 81 S CB -0.404 62.676 63.200 -0.200 0.000 0.915 81 S HN 0.648 nan 8.310 nan 0.000 0.435 82 H N -0.473 118.638 119.070 0.068 0.000 2.423 82 H HA -0.064 4.492 4.556 -0.000 0.000 0.297 82 H C 1.974 177.330 175.328 0.046 0.000 1.075 82 H CA 1.406 57.479 56.048 0.042 0.000 1.342 82 H CB -1.093 28.690 29.762 0.035 0.000 1.395 82 H HN 0.557 nan 8.280 nan 0.000 0.530 83 Y N 2.328 122.650 120.300 0.037 0.000 2.002 83 Y HA -0.315 4.235 4.550 -0.000 0.000 0.268 83 Y C 2.507 178.416 175.900 0.015 0.000 1.177 83 Y CA 2.010 60.123 58.100 0.020 0.000 1.111 83 Y CB -0.799 37.653 38.460 -0.013 0.000 0.952 83 Y HN 0.026 nan 8.280 nan 0.000 0.491 84 I N 0.340 120.871 120.570 -0.066 0.000 2.163 84 I HA -0.312 3.857 4.170 -0.000 0.000 0.243 84 I C 1.652 177.689 176.117 -0.133 0.000 1.085 84 I CA 1.819 63.034 61.300 -0.142 0.000 1.347 84 I CB -0.581 37.447 38.000 0.047 0.000 1.044 84 I HN 0.243 nan 8.210 nan 0.000 0.408 85 D N 0.566 120.940 120.400 -0.042 0.000 2.378 85 D HA -0.095 4.545 4.640 -0.000 0.000 0.227 85 D C 1.671 177.951 176.300 -0.034 0.000 1.012 85 D CA 0.781 54.771 54.000 -0.016 0.000 0.905 85 D CB 0.025 40.849 40.800 0.040 0.000 0.895 85 D HN 0.522 nan 8.370 nan 0.000 0.532 86 E N -0.592 119.557 120.200 -0.086 0.000 2.413 86 E HA 0.035 4.385 4.350 -0.000 0.000 0.203 86 E C 1.665 178.158 176.600 -0.179 0.000 0.957 86 E CA -0.337 56.003 56.400 -0.100 0.000 0.950 86 E CB 0.681 30.345 29.700 -0.059 0.000 0.957 86 E HN 0.027 nan 8.360 nan 0.000 0.497 87 I N 1.913 122.296 120.570 -0.311 0.000 2.162 87 I HA -0.207 3.962 4.170 -0.000 0.000 0.238 87 I C 1.901 177.923 176.117 -0.159 0.000 1.076 87 I CA 1.517 62.632 61.300 -0.308 0.000 1.353 87 I CB -0.674 37.043 38.000 -0.471 0.000 1.063 87 I HN -0.000 nan 8.210 nan 0.000 0.408 88 K N 0.465 120.789 120.400 -0.127 0.000 2.362 88 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 88 K C 1.878 178.443 176.600 -0.059 0.000 1.045 88 K CA 1.082 57.327 56.287 -0.071 0.000 0.936 88 K CB -0.361 32.109 32.500 -0.050 0.000 0.747 88 K HN 0.469 nan 8.250 nan 0.000 0.467 89 G N 1.483 110.241 108.800 -0.071 0.000 2.654 89 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.215 89 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.215 89 G C 0.629 175.501 174.900 -0.046 0.000 1.310 89 G CA -0.066 45.003 45.100 -0.052 0.000 0.866 89 G HN 0.094 nan 8.290 nan 0.000 0.558 90 L N 1.988 123.179 121.223 -0.053 0.000 2.919 90 L HA 0.285 4.625 4.340 -0.000 0.000 0.242 90 L C 1.730 178.578 176.870 -0.036 0.000 1.366 90 L CA 1.068 55.884 54.840 -0.039 0.000 1.212 90 L CB 0.201 42.240 42.059 -0.033 0.000 1.604 90 L HN 0.563 nan 8.230 nan 0.000 0.433 91 T N -5.250 109.283 114.554 -0.035 0.000 3.340 91 T HA 0.182 4.532 4.350 -0.000 0.000 0.272 91 T C 1.120 175.807 174.700 -0.021 0.000 0.965 91 T CA -0.378 61.706 62.100 -0.027 0.000 1.040 91 T CB 0.320 69.170 68.868 -0.029 0.000 1.183 91 T HN -0.081 nan 8.240 nan 0.000 0.478 92 K N 0.000 120.386 120.400 -0.023 0.000 2.780 92 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 92 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 92 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 92 K HN 0.000 nan 8.250 nan 0.000 0.543