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 2h6p_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.143 176.117 0.043 0.000 1.063 1 I CA 0.000 61.303 61.300 0.005 0.000 1.566 1 I CB 0.000 38.005 38.000 0.008 0.000 1.214 2 Q N 2.894 122.749 119.800 0.091 0.000 2.309 2 Q HA 0.700 5.040 4.340 0.001 0.000 0.264 2 Q C -1.010 175.099 176.000 0.182 0.000 1.008 2 Q CA -0.641 55.268 55.803 0.176 0.000 0.853 2 Q CB 2.634 31.478 28.738 0.177 0.000 1.314 2 Q HN 0.230 nan 8.270 nan 0.000 0.448 3 R N 0.733 121.387 120.500 0.256 0.000 2.534 3 R HA 0.394 4.734 4.340 0.001 0.000 0.301 3 R C -0.554 175.853 176.300 0.178 0.000 0.961 3 R CA -0.616 55.600 56.100 0.194 0.000 0.871 3 R CB 2.015 32.422 30.300 0.178 0.000 1.170 3 R HN 0.412 nan 8.270 nan 0.000 0.446 4 T N 3.874 118.492 114.554 0.105 0.000 2.897 4 T HA 0.262 4.613 4.350 0.001 0.000 0.294 4 T C -2.130 172.566 174.700 -0.005 0.000 1.004 4 T CA -1.728 60.386 62.100 0.024 0.000 1.106 4 T CB 0.662 69.561 68.868 0.051 0.000 0.949 4 T HN 0.330 nan 8.240 nan 0.000 0.520 5 P HA 0.213 nan 4.420 nan 0.000 0.271 5 P C -0.779 176.532 177.300 0.019 0.000 1.216 5 P CA -0.275 62.816 63.100 -0.015 0.000 0.771 5 P CB 0.511 32.047 31.700 -0.274 0.000 0.864 6 K N 2.914 123.358 120.400 0.074 0.000 2.218 6 K HA 0.467 4.788 4.320 0.001 0.000 0.276 6 K C 0.057 176.693 176.600 0.060 0.000 1.022 6 K CA -0.384 55.942 56.287 0.064 0.000 0.946 6 K CB 0.487 33.035 32.500 0.079 0.000 1.000 6 K HN 0.442 nan 8.250 nan 0.000 0.468 7 I N 2.444 123.059 120.570 0.074 0.000 2.466 7 I HA 0.184 4.354 4.170 0.001 0.000 0.289 7 I C -0.592 175.625 176.117 0.166 0.000 1.026 7 I CA -0.647 60.711 61.300 0.097 0.000 1.078 7 I CB 1.866 39.898 38.000 0.053 0.000 1.249 7 I HN 0.390 nan 8.210 nan 0.000 0.429 8 Q N 5.346 125.309 119.800 0.272 0.000 2.340 8 Q HA 0.649 4.990 4.340 0.001 0.000 0.268 8 Q C -1.336 174.950 176.000 0.476 0.000 1.031 8 Q CA -0.863 55.156 55.803 0.359 0.000 0.804 8 Q CB 3.515 32.470 28.738 0.361 0.000 1.286 8 Q HN 0.416 nan 8.270 nan 0.000 0.448 9 V N 3.778 123.949 119.914 0.430 0.000 2.448 9 V HA 0.635 4.755 4.120 0.001 0.000 0.295 9 V C -0.916 175.516 176.094 0.563 0.000 1.025 9 V CA -0.705 61.806 62.300 0.352 0.000 0.859 9 V CB 0.328 32.309 31.823 0.264 0.000 0.988 9 V HN 0.782 nan 8.190 nan 0.000 0.431 10 Y N 1.623 122.051 120.300 0.214 0.000 2.713 10 Y HA 0.770 5.321 4.550 0.001 0.000 0.335 10 Y C -0.362 175.573 175.900 0.058 0.000 1.222 10 Y CA -1.121 57.155 58.100 0.293 0.000 1.061 10 Y CB 1.137 39.724 38.460 0.212 0.000 1.314 10 Y HN 0.539 nan 8.280 nan 0.000 0.453 11 S N 0.668 116.556 115.700 0.314 0.000 2.593 11 S HA 0.447 4.918 4.470 0.001 0.000 0.297 11 S C 0.628 175.341 174.600 0.188 0.000 1.112 11 S CA -0.646 57.640 58.200 0.143 0.000 1.043 11 S CB 2.245 65.644 63.200 0.331 0.000 1.054 11 S HN 1.008 nan 8.310 nan 0.000 0.516 12 R N 0.665 121.198 120.500 0.056 0.000 2.073 12 R HA -0.066 4.274 4.340 0.001 0.000 0.234 12 R C 0.110 176.277 176.300 -0.222 0.000 1.134 12 R CA 1.277 57.295 56.100 -0.136 0.000 0.952 12 R CB -0.181 29.918 30.300 -0.334 0.000 0.850 12 R HN 0.773 nan 8.270 nan 0.000 0.433 13 H N -0.488 118.686 119.070 0.173 0.000 2.616 13 H HA 0.335 4.892 4.556 0.001 0.000 0.353 13 H C -2.304 173.124 175.328 0.166 0.000 1.170 13 H CA -2.858 53.274 56.048 0.139 0.000 1.212 13 H CB 1.079 30.910 29.762 0.115 0.000 1.653 13 H HN 0.024 nan 8.280 nan 0.000 0.537 14 P HA -0.007 nan 4.420 nan 0.000 0.261 14 P C -0.544 176.886 177.300 0.217 0.000 1.183 14 P CA 0.092 63.317 63.100 0.208 0.000 0.761 14 P CB 0.198 31.984 31.700 0.143 0.000 0.785 15 A N 4.009 126.986 122.820 0.262 0.000 2.492 15 A HA 0.142 4.463 4.320 0.001 0.000 0.254 15 A C 0.196 177.876 177.584 0.161 0.000 1.091 15 A CA 0.254 52.462 52.037 0.284 0.000 0.768 15 A CB -0.310 18.974 19.000 0.474 0.000 1.028 15 A HN 0.544 nan 8.150 nan 0.000 0.498 16 E N 2.466 122.727 120.200 0.101 0.000 2.241 16 E HA 0.164 4.515 4.350 0.001 0.000 0.263 16 E C -1.088 175.525 176.600 0.022 0.000 0.882 16 E CA -0.999 55.433 56.400 0.053 0.000 0.769 16 E CB 1.244 30.962 29.700 0.030 0.000 1.185 16 E HN 0.704 nan 8.360 nan 0.000 0.415 17 N N 1.380 120.101 118.700 0.035 0.000 2.411 17 N HA 0.069 4.809 4.740 0.001 0.000 0.261 17 N C 0.975 176.482 175.510 -0.004 0.000 1.248 17 N CA 1.269 54.333 53.050 0.024 0.000 0.885 17 N CB 1.062 39.575 38.487 0.042 0.000 1.062 17 N HN 0.927 nan 8.380 nan 0.000 0.471 18 G N 1.182 109.965 108.800 -0.027 0.000 2.176 18 G HA2 -0.284 3.676 3.960 0.001 0.000 0.253 18 G HA3 -0.284 3.676 3.960 0.001 0.000 0.253 18 G C 0.193 175.059 174.900 -0.057 0.000 0.979 18 G CA 0.225 45.304 45.100 -0.035 0.000 0.641 18 G HN 0.618 nan 8.290 nan 0.000 0.530 19 K N 0.993 121.346 120.400 -0.078 0.000 2.244 19 K HA 0.601 4.921 4.320 0.001 0.000 0.260 19 K C 0.411 176.924 176.600 -0.144 0.000 0.951 19 K CA -0.156 56.080 56.287 -0.085 0.000 0.826 19 K CB 1.234 33.701 32.500 -0.055 0.000 1.108 19 K HN 0.114 nan 8.250 nan 0.000 0.433 20 S N 2.972 118.596 115.700 -0.128 0.000 2.549 20 S HA 0.084 4.555 4.470 0.001 0.000 0.286 20 S C -0.327 174.198 174.600 -0.125 0.000 1.314 20 S CA -0.063 58.038 58.200 -0.165 0.000 1.062 20 S CB 0.163 63.292 63.200 -0.117 0.000 0.865 20 S HN 0.754 nan 8.310 nan 0.000 0.498 21 N N 1.705 120.291 118.700 -0.191 0.000 3.316 21 N HA 0.505 5.245 4.740 0.001 0.000 0.300 21 N C -2.058 173.492 175.510 0.065 0.000 1.567 21 N CA -0.600 52.476 53.050 0.043 0.000 0.821 21 N CB 0.793 39.255 38.487 -0.042 0.000 1.748 21 N HN 0.500 nan 8.380 nan 0.000 0.603 22 F N 0.936 121.032 119.950 0.242 0.000 2.507 22 F HA 0.484 5.012 4.527 0.001 0.000 0.325 22 F C -0.054 175.722 175.800 -0.040 0.000 1.116 22 F CA -0.753 57.337 58.000 0.150 0.000 0.930 22 F CB 1.543 40.551 39.000 0.014 0.000 1.146 22 F HN 0.213 nan 8.300 nan 0.000 0.447 23 L N 5.283 126.325 121.223 -0.301 0.000 2.265 23 L HA 0.498 4.839 4.340 0.001 0.000 0.288 23 L C -0.839 175.770 176.870 -0.435 0.000 1.058 23 L CA -0.110 54.187 54.840 -0.905 0.000 0.809 23 L CB 0.160 41.220 42.059 -1.666 0.000 1.179 23 L HN 0.439 nan 8.230 nan 0.000 0.429 24 N N 3.854 122.242 118.700 -0.520 0.000 2.362 24 N HA 0.394 5.135 4.740 0.001 0.000 0.298 24 N C -1.390 173.875 175.510 -0.409 0.000 1.048 24 N CA -0.328 52.437 53.050 -0.474 0.000 0.858 24 N CB 1.839 39.776 38.487 -0.917 0.000 1.218 24 N HN 0.618 nan 8.380 nan 0.000 0.488 25 c N 3.657 122.207 118.600 -0.083 0.000 2.344 25 c HA 0.410 4.981 4.570 0.001 0.000 0.326 25 c C -1.008 173.256 174.090 0.290 0.000 1.201 25 c CA -0.765 55.609 56.329 0.074 0.000 1.410 25 c CB -1.234 41.303 42.510 0.044 0.000 2.070 25 c HN 0.674 nan 8.230 nan 0.000 0.445 26 Y N 6.693 127.142 120.300 0.249 0.000 2.385 26 Y HA 0.562 5.113 4.550 0.001 0.000 0.341 26 Y C -0.007 176.064 175.900 0.284 0.000 0.965 26 Y CA -0.537 57.761 58.100 0.330 0.000 1.180 26 Y CB 1.148 39.865 38.460 0.429 0.000 1.139 26 Y HN 0.658 nan 8.280 nan 0.000 0.502 27 V N 3.690 123.585 119.914 -0.032 0.000 2.435 27 V HA 0.926 5.046 4.120 0.001 0.000 0.290 27 V C -0.456 175.643 176.094 0.009 0.000 1.030 27 V CA -0.265 62.024 62.300 -0.018 0.000 0.881 27 V CB 0.791 32.600 31.823 -0.024 0.000 0.983 27 V HN 0.817 nan 8.190 nan 0.000 0.445 28 S N 1.846 117.600 115.700 0.090 0.000 2.625 28 S HA 0.824 5.295 4.470 0.001 0.000 0.271 28 S C 0.558 175.269 174.600 0.185 0.000 1.161 28 S CA 0.014 58.256 58.200 0.070 0.000 0.820 28 S CB 1.216 64.291 63.200 -0.208 0.000 1.137 28 S HN 2.626 nan 8.310 nan 0.000 0.470 29 G N 0.425 109.267 108.800 0.070 0.000 2.160 29 G HA2 -0.186 3.775 3.960 0.001 0.000 0.251 29 G HA3 -0.186 3.775 3.960 0.001 0.000 0.251 29 G C -0.239 174.738 174.900 0.129 0.000 1.008 29 G CA 0.658 45.804 45.100 0.076 0.000 0.724 29 G HN 1.708 nan 8.290 nan 0.000 0.514 30 F N -0.911 119.094 119.950 0.092 0.000 2.470 30 F HA 0.910 5.437 4.527 0.001 0.000 0.329 30 F C 0.006 175.994 175.800 0.314 0.000 1.072 30 F CA -1.825 56.206 58.000 0.052 0.000 0.989 30 F CB 1.581 40.431 39.000 -0.250 0.000 1.193 30 F HN 0.172 nan 8.300 nan 0.000 0.481 31 H N 1.744 121.080 119.070 0.443 0.000 3.129 31 H HA 0.317 4.873 4.556 0.001 0.000 0.342 31 H C -3.008 172.603 175.328 0.473 0.000 1.092 31 H CA -1.491 54.840 56.048 0.471 0.000 1.310 31 H CB 3.076 32.992 29.762 0.256 0.000 1.932 31 H HN 0.489 nan 8.280 nan 0.000 0.507 32 P HA 0.018 nan 4.420 nan 0.000 0.275 32 P C 0.694 178.087 177.300 0.154 0.000 1.270 32 P CA -0.065 63.128 63.100 0.155 0.000 0.791 32 P CB 0.869 32.618 31.700 0.082 0.000 1.089 33 S N -2.361 113.141 115.700 -0.330 0.000 2.461 33 S HA -0.038 4.433 4.470 0.001 0.000 0.228 33 S C 0.495 175.056 174.600 -0.066 0.000 1.005 33 S CA 0.342 58.194 58.200 -0.581 0.000 0.942 33 S CB -0.921 61.439 63.200 -1.400 0.000 0.776 33 S HN 0.327 nan 8.310 nan 0.000 0.514 34 D N 1.618 121.970 120.400 -0.080 0.000 2.434 34 D HA 0.480 5.121 4.640 0.001 0.000 0.252 34 D C -0.556 175.719 176.300 -0.042 0.000 1.185 34 D CA 0.582 54.537 54.000 -0.075 0.000 0.886 34 D CB 0.510 41.244 40.800 -0.110 0.000 1.148 34 D HN 0.414 nan 8.370 nan 0.000 0.483 35 I N 1.173 121.699 120.570 -0.073 0.000 2.841 35 I HA 0.178 4.349 4.170 0.001 0.000 0.298 35 I C -1.236 174.787 176.117 -0.156 0.000 1.304 35 I CA -0.642 60.574 61.300 -0.142 0.000 1.019 35 I CB 1.763 39.533 38.000 -0.383 0.000 1.282 35 I HN 0.128 nan 8.210 nan 0.000 0.432 36 E N 5.913 126.003 120.200 -0.183 0.000 2.165 36 E HA 0.574 4.924 4.350 0.001 0.000 0.266 36 E C -1.517 174.903 176.600 -0.300 0.000 0.889 36 E CA -0.698 55.587 56.400 -0.190 0.000 0.756 36 E CB 2.624 32.247 29.700 -0.128 0.000 1.131 36 E HN 0.247 nan 8.360 nan 0.000 0.411 37 V N 3.748 123.389 119.914 -0.455 0.000 2.525 37 V HA 0.321 4.442 4.120 0.001 0.000 0.299 37 V C -0.701 175.124 176.094 -0.449 0.000 1.034 37 V CA -0.849 61.063 62.300 -0.645 0.000 0.863 37 V CB 1.936 32.925 31.823 -1.391 0.000 0.999 37 V HN 0.665 nan 8.190 nan 0.000 0.423 38 D N 4.145 124.392 120.400 -0.255 0.000 2.619 38 D HA 0.563 5.204 4.640 0.001 0.000 0.241 38 D C -0.785 175.461 176.300 -0.091 0.000 1.087 38 D CA -0.379 53.545 54.000 -0.126 0.000 0.851 38 D CB 3.120 43.874 40.800 -0.077 0.000 1.474 38 D HN 0.297 nan 8.370 nan 0.000 0.478 39 L N 1.793 122.990 121.223 -0.044 0.000 2.312 39 L HA 0.447 4.788 4.340 0.001 0.000 0.281 39 L C -0.233 176.642 176.870 0.008 0.000 1.070 39 L CA -0.606 54.220 54.840 -0.024 0.000 0.805 39 L CB 0.913 42.949 42.059 -0.038 0.000 1.174 39 L HN 0.123 nan 8.230 nan 0.000 0.434 40 L N 3.846 125.088 121.223 0.031 0.000 2.329 40 L HA 0.534 4.874 4.340 0.001 0.000 0.279 40 L C -0.271 176.617 176.870 0.029 0.000 1.014 40 L CA -0.626 54.228 54.840 0.023 0.000 0.814 40 L CB 1.858 43.919 42.059 0.004 0.000 1.257 40 L HN 0.511 nan 8.230 nan 0.000 0.424 41 K N 3.489 123.864 120.400 -0.042 0.000 2.367 41 K HA 0.262 4.583 4.320 0.001 0.000 0.263 41 K C -0.347 176.137 176.600 -0.193 0.000 1.000 41 K CA -0.470 55.673 56.287 -0.240 0.000 0.891 41 K CB 0.596 33.018 32.500 -0.129 0.000 1.117 41 K HN 0.646 nan 8.250 nan 0.000 0.443 42 N N 3.310 121.870 118.700 -0.233 0.000 2.721 42 N HA -0.228 4.513 4.740 0.001 0.000 0.249 42 N C 0.554 176.024 175.510 -0.067 0.000 1.072 42 N CA 1.496 54.471 53.050 -0.125 0.000 0.710 42 N CB -1.249 37.173 38.487 -0.108 0.000 0.993 42 N HN 1.108 nan 8.380 nan 0.000 0.547 43 G N -1.144 107.624 108.800 -0.054 0.000 2.199 43 G HA2 -0.319 3.641 3.960 0.001 0.000 0.254 43 G HA3 -0.319 3.641 3.960 0.001 0.000 0.254 43 G C -0.194 174.690 174.900 -0.026 0.000 0.982 43 G CA 0.563 45.645 45.100 -0.029 0.000 0.632 43 G HN 0.552 nan 8.290 nan 0.000 0.529 44 E N 0.472 120.653 120.200 -0.032 0.000 2.197 44 E HA 0.433 4.784 4.350 0.001 0.000 0.281 44 E C 0.494 177.086 176.600 -0.012 0.000 0.995 44 E CA -0.874 55.514 56.400 -0.021 0.000 0.808 44 E CB 1.218 30.906 29.700 -0.020 0.000 1.093 44 E HN 0.327 nan 8.360 nan 0.000 0.394 45 R N 3.754 124.248 120.500 -0.009 0.000 2.484 45 R HA 0.074 4.414 4.340 0.001 0.000 0.293 45 R C -0.430 175.873 176.300 0.006 0.000 1.023 45 R CA -0.081 56.016 56.100 -0.005 0.000 1.037 45 R CB 0.155 30.449 30.300 -0.009 0.000 0.951 45 R HN 0.501 nan 8.270 nan 0.000 0.418 46 I N 4.278 124.857 120.570 0.015 0.000 2.441 46 I HA 0.049 4.220 4.170 0.001 0.000 0.287 46 I C 0.740 176.866 176.117 0.014 0.000 1.049 46 I CA 0.084 61.399 61.300 0.025 0.000 1.381 46 I CB 1.146 39.171 38.000 0.042 0.000 1.409 46 I HN 0.565 nan 8.210 nan 0.000 0.523 47 E N 5.235 125.443 120.200 0.013 0.000 2.342 47 E HA 0.208 4.559 4.350 0.001 0.000 0.257 47 E C -0.105 176.495 176.600 -0.000 0.000 1.150 47 E CA -0.694 55.710 56.400 0.007 0.000 0.926 47 E CB 0.535 30.238 29.700 0.005 0.000 1.074 47 E HN 0.375 nan 8.360 nan 0.000 0.449 48 K N -0.817 119.578 120.400 -0.007 0.000 3.069 48 K HA -0.169 4.152 4.320 0.001 0.000 0.267 48 K C -0.777 175.795 176.600 -0.047 0.000 1.082 48 K CA -0.041 56.232 56.287 -0.023 0.000 0.782 48 K CB -1.567 30.924 32.500 -0.016 0.000 1.230 48 K HN 0.182 nan 8.250 nan 0.000 0.488 49 V N 1.673 121.565 119.914 -0.037 0.000 2.508 49 V HA 0.046 4.167 4.120 0.001 0.000 0.281 49 V C 0.881 176.888 176.094 -0.145 0.000 1.041 49 V CA 0.241 62.502 62.300 -0.065 0.000 1.016 49 V CB 1.140 32.977 31.823 0.023 0.000 0.984 49 V HN 0.165 nan 8.190 nan 0.000 0.478 50 E N 4.263 124.216 120.200 -0.411 0.000 2.232 50 E HA 0.574 4.925 4.350 0.001 0.000 0.265 50 E C -0.717 175.423 176.600 -0.767 0.000 1.001 50 E CA -0.669 55.347 56.400 -0.640 0.000 0.870 50 E CB 1.586 30.817 29.700 -0.782 0.000 1.175 50 E HN 0.900 nan 8.360 nan 0.000 0.407 51 H N -1.934 116.796 119.070 -0.567 0.000 2.980 51 H HA 0.369 4.926 4.556 0.002 0.000 0.367 51 H C -0.776 174.468 175.328 -0.139 0.000 1.206 51 H CA -1.045 54.685 56.048 -0.529 0.000 1.126 51 H CB 1.088 30.127 29.762 -1.205 0.000 1.838 51 H HN 0.541 nan 8.280 nan 0.000 0.552 52 S N 1.253 117.051 115.700 0.164 0.000 2.608 52 S HA 0.052 4.522 4.470 0.001 0.000 0.261 52 S C -0.123 174.567 174.600 0.149 0.000 1.314 52 S CA -0.684 57.616 58.200 0.166 0.000 0.992 52 S CB 0.553 63.875 63.200 0.202 0.000 0.935 52 S HN 0.597 nan 8.310 nan 0.000 0.564 53 D N 0.597 121.054 120.400 0.096 0.000 2.341 53 D HA 0.198 4.838 4.640 0.001 0.000 0.245 53 D C 0.014 176.336 176.300 0.037 0.000 1.106 53 D CA -0.399 53.645 54.000 0.073 0.000 0.905 53 D CB 0.516 41.340 40.800 0.040 0.000 1.202 53 D HN 0.468 nan 8.370 nan 0.000 0.426 54 L N 1.781 123.026 121.223 0.037 0.000 2.534 54 L HA 0.088 4.429 4.340 0.001 0.000 0.271 54 L C 0.168 177.031 176.870 -0.012 0.000 1.178 54 L CA 1.001 55.851 54.840 0.016 0.000 0.907 54 L CB 0.141 42.218 42.059 0.029 0.000 1.164 54 L HN 0.242 nan 8.230 nan 0.000 0.482 55 S N 3.807 119.398 115.700 -0.182 0.000 2.697 55 S HA 0.864 5.335 4.470 0.001 0.000 0.289 55 S C -1.097 173.308 174.600 -0.325 0.000 1.149 55 S CA -0.560 57.445 58.200 -0.325 0.000 0.850 55 S CB 0.959 63.858 63.200 -0.502 0.000 1.151 55 S HN 0.471 nan 8.310 nan 0.000 0.491 56 F N -0.486 119.320 119.950 -0.240 0.000 2.626 56 F HA 0.834 5.361 4.527 0.001 0.000 0.311 56 F C -0.101 175.739 175.800 0.065 0.000 1.088 56 F CA -0.910 56.983 58.000 -0.178 0.000 0.949 56 F CB 0.840 39.593 39.000 -0.412 0.000 1.322 56 F HN 0.380 nan 8.300 nan 0.000 0.461 57 S N 0.573 116.447 115.700 0.290 0.000 2.686 57 S HA 0.282 4.752 4.470 0.001 0.000 0.270 57 S C 0.947 175.526 174.600 -0.036 0.000 1.194 57 S CA -0.839 57.435 58.200 0.123 0.000 0.990 57 S CB 1.101 64.348 63.200 0.077 0.000 1.029 57 S HN 0.718 nan 8.310 nan 0.000 0.560 58 K N 0.892 121.206 120.400 -0.143 0.000 2.209 58 K HA -0.126 4.195 4.320 0.001 0.000 0.204 58 K C 0.893 177.212 176.600 -0.469 0.000 1.048 58 K CA 1.474 57.580 56.287 -0.302 0.000 0.940 58 K CB -0.220 32.158 32.500 -0.203 0.000 0.729 58 K HN 0.607 nan 8.250 nan 0.000 0.451 59 D N -1.483 118.757 120.400 -0.266 0.000 2.319 59 D HA -0.120 4.521 4.640 0.001 0.000 0.230 59 D C -0.174 176.084 176.300 -0.070 0.000 1.094 59 D CA -0.066 53.824 54.000 -0.182 0.000 0.856 59 D CB -0.456 40.319 40.800 -0.042 0.000 0.915 59 D HN 0.382 nan 8.370 nan 0.000 0.517 60 W N 0.007 121.283 121.300 -0.039 0.000 1.628 60 W HA -0.290 4.370 4.660 0.001 0.000 0.245 60 W C 0.369 176.685 176.519 -0.338 0.000 0.995 60 W CA 0.496 57.702 57.345 -0.232 0.000 0.424 60 W CB -2.389 26.892 29.460 -0.299 0.000 2.004 60 W HN 0.197 nan 8.180 nan 0.000 1.271 61 S N 0.917 116.611 115.700 -0.011 0.000 2.565 61 S HA 0.574 5.044 4.470 0.001 0.000 0.276 61 S C -0.169 174.276 174.600 -0.258 0.000 1.326 61 S CA -0.621 57.527 58.200 -0.087 0.000 1.045 61 S CB 0.695 63.902 63.200 0.012 0.000 0.918 61 S HN 0.083 nan 8.310 nan 0.000 0.505 62 F N 1.851 121.592 119.950 -0.349 0.000 2.380 62 F HA 0.536 5.064 4.527 0.001 0.000 0.325 62 F C 0.283 175.711 175.800 -0.620 0.000 1.136 62 F CA -0.555 57.115 58.000 -0.549 0.000 1.171 62 F CB 0.718 39.227 39.000 -0.818 0.000 1.230 62 F HN 0.767 nan 8.300 nan 0.000 0.554 63 Y N -0.423 119.823 120.300 -0.091 0.000 2.534 63 Y HA 0.838 5.388 4.550 0.001 0.000 0.345 63 Y C -2.023 173.997 175.900 0.200 0.000 1.031 63 Y CA -1.830 56.273 58.100 0.006 0.000 1.022 63 Y CB 1.184 39.638 38.460 -0.009 0.000 1.292 63 Y HN 0.466 nan 8.280 nan 0.000 0.459 64 L N 3.606 125.071 121.223 0.403 0.000 2.472 64 L HA 0.509 4.849 4.340 0.001 0.000 0.260 64 L C -1.678 175.481 176.870 0.482 0.000 0.963 64 L CA -1.074 53.995 54.840 0.383 0.000 0.829 64 L CB 2.602 44.884 42.059 0.372 0.000 1.348 64 L HN 0.747 nan 8.230 nan 0.000 0.408 65 L N 2.232 123.731 121.223 0.461 0.000 2.287 65 L HA 0.536 4.876 4.340 0.001 0.000 0.287 65 L C -1.361 175.728 176.870 0.364 0.000 1.022 65 L CA 0.081 55.224 54.840 0.505 0.000 0.814 65 L CB 0.837 43.160 42.059 0.440 0.000 1.217 65 L HN 0.261 nan 8.230 nan 0.000 0.420 66 Y N 5.563 126.030 120.300 0.279 0.000 2.342 66 Y HA 0.608 5.159 4.550 0.002 0.000 0.334 66 Y C -0.614 175.385 175.900 0.166 0.000 1.067 66 Y CA -0.188 58.012 58.100 0.167 0.000 1.128 66 Y CB 1.380 39.878 38.460 0.064 0.000 1.200 66 Y HN 0.596 nan 8.280 nan 0.000 0.464 67 Y N -0.696 119.681 120.300 0.127 0.000 2.581 67 Y HA 0.777 5.327 4.550 0.000 0.000 0.337 67 Y C -0.968 174.978 175.900 0.076 0.000 1.108 67 Y CA -1.118 57.016 58.100 0.057 0.000 1.033 67 Y CB 1.908 40.405 38.460 0.061 0.000 1.318 67 Y HN 0.531 nan 8.280 nan 0.000 0.459 68 T N 1.052 115.703 114.554 0.162 0.000 2.853 68 T HA 0.314 4.665 4.350 0.001 0.000 0.311 68 T C -1.571 173.120 174.700 -0.015 0.000 1.307 68 T CA -0.789 61.355 62.100 0.074 0.000 1.019 68 T CB 1.515 70.363 68.868 -0.033 0.000 1.264 68 T HN 0.799 nan 8.240 nan 0.000 0.497 69 E N 2.299 122.378 120.200 -0.201 0.000 2.384 69 E HA 0.495 4.845 4.350 0.001 0.000 0.266 69 E C -0.574 175.960 176.600 -0.110 0.000 1.012 69 E CA -0.110 55.999 56.400 -0.484 0.000 0.901 69 E CB 0.559 29.956 29.700 -0.506 0.000 0.967 69 E HN 0.502 nan 8.360 nan 0.000 0.435 70 F N -1.327 118.389 119.950 -0.391 0.000 2.668 70 F HA 0.499 5.026 4.527 0.001 0.000 0.309 70 F C -1.175 174.474 175.800 -0.253 0.000 1.117 70 F CA -0.994 56.822 58.000 -0.307 0.000 0.951 70 F CB 1.756 40.473 39.000 -0.472 0.000 1.323 70 F HN 0.055 nan 8.300 nan 0.000 0.451 71 T N 3.396 117.671 114.554 -0.464 0.000 2.809 71 T HA 0.436 4.787 4.350 0.001 0.000 0.296 71 T C -2.813 171.621 174.700 -0.443 0.000 1.015 71 T CA -1.291 60.511 62.100 -0.496 0.000 0.954 71 T CB 1.156 69.904 68.868 -0.200 0.000 0.950 71 T HN 0.347 nan 8.240 nan 0.000 0.450 72 P HA 0.390 nan 4.420 nan 0.000 0.279 72 P C -0.005 177.339 177.300 0.073 0.000 1.239 72 P CA -0.343 62.675 63.100 -0.137 0.000 0.789 72 P CB 0.726 32.405 31.700 -0.035 0.000 0.933 73 T N -2.432 112.254 114.554 0.220 0.000 2.724 73 T HA 0.317 4.668 4.350 0.001 0.000 0.274 73 T C 0.980 175.780 174.700 0.166 0.000 0.984 73 T CA -0.570 61.619 62.100 0.148 0.000 1.024 73 T CB 1.228 70.166 68.868 0.116 0.000 1.320 73 T HN 0.370 nan 8.240 nan 0.000 0.555 74 E N -0.112 120.151 120.200 0.105 0.000 2.072 74 E HA -0.066 4.284 4.350 0.001 0.000 0.190 74 E C 1.428 178.079 176.600 0.086 0.000 0.982 74 E CA 0.720 57.169 56.400 0.083 0.000 0.803 74 E CB 0.115 29.846 29.700 0.051 0.000 0.755 74 E HN 0.379 nan 8.360 nan 0.000 0.453 75 K N 0.457 120.906 120.400 0.082 0.000 2.348 75 K HA 0.087 4.407 4.320 0.001 0.000 0.194 75 K C -0.201 176.436 176.600 0.062 0.000 1.052 75 K CA 0.045 56.369 56.287 0.061 0.000 1.004 75 K CB 0.373 32.895 32.500 0.037 0.000 0.873 75 K HN 0.058 nan 8.250 nan 0.000 0.523 76 D N 3.112 123.567 120.400 0.092 0.000 2.401 76 D HA 0.010 4.651 4.640 0.001 0.000 0.254 76 D C 0.014 176.340 176.300 0.043 0.000 1.192 76 D CA 0.590 54.605 54.000 0.024 0.000 0.885 76 D CB 0.825 41.657 40.800 0.054 0.000 1.147 76 D HN -0.062 nan 8.370 nan 0.000 0.478 77 E N 2.409 122.561 120.200 -0.080 0.000 2.174 77 E HA 0.208 4.559 4.350 0.001 0.000 0.282 77 E C -0.535 175.987 176.600 -0.130 0.000 0.992 77 E CA -0.437 55.971 56.400 0.013 0.000 0.803 77 E CB 0.994 30.704 29.700 0.015 0.000 1.090 77 E HN 0.348 nan 8.360 nan 0.000 0.396 78 Y N 0.511 120.976 120.300 0.275 0.000 2.446 78 Y HA 0.614 5.164 4.550 0.001 0.000 0.338 78 Y C 0.406 176.412 175.900 0.177 0.000 1.055 78 Y CA -0.641 57.572 58.100 0.188 0.000 1.101 78 Y CB 2.069 40.600 38.460 0.118 0.000 1.221 78 Y HN 0.570 nan 8.280 nan 0.000 0.460 79 A N 0.788 123.740 122.820 0.221 0.000 2.588 79 A HA 0.709 5.030 4.320 0.001 0.000 0.290 79 A C -1.859 175.769 177.584 0.073 0.000 1.136 79 A CA -0.734 51.390 52.037 0.146 0.000 0.681 79 A CB 1.222 20.278 19.000 0.093 0.000 1.282 79 A HN 0.809 nan 8.150 nan 0.000 0.421 80 c N 0.599 119.229 118.600 0.049 0.000 2.364 80 c HA 0.797 5.367 4.570 0.001 0.000 0.324 80 c C -0.027 174.046 174.090 -0.027 0.000 1.234 80 c CA -0.501 55.825 56.329 -0.005 0.000 1.417 80 c CB 0.255 42.763 42.510 -0.003 0.000 2.101 80 c HN 0.900 nan 8.230 nan 0.000 0.466 81 R N 4.861 125.324 120.500 -0.061 0.000 2.229 81 R HA 0.716 5.056 4.340 0.001 0.000 0.332 81 R C -1.483 174.745 176.300 -0.121 0.000 0.989 81 R CA -0.223 55.835 56.100 -0.070 0.000 0.842 81 R CB 0.878 31.143 30.300 -0.058 0.000 1.119 81 R HN 0.654 nan 8.270 nan 0.000 0.456 82 V N 4.711 124.558 119.914 -0.111 0.000 2.448 82 V HA 0.361 4.481 4.120 0.001 0.000 0.295 82 V C -0.605 175.423 176.094 -0.109 0.000 1.025 82 V CA -0.965 61.244 62.300 -0.152 0.000 0.859 82 V CB 1.665 33.390 31.823 -0.162 0.000 0.988 82 V HN 0.734 nan 8.190 nan 0.000 0.431 83 N N 2.721 121.351 118.700 -0.118 0.000 2.284 83 N HA 0.503 5.244 4.740 0.001 0.000 0.300 83 N C -1.239 174.249 175.510 -0.036 0.000 1.047 83 N CA -0.381 52.628 53.050 -0.069 0.000 0.821 83 N CB 1.437 39.880 38.487 -0.072 0.000 1.337 83 N HN 0.896 nan 8.380 nan 0.000 0.482 84 H N 1.953 120.950 119.070 -0.122 0.000 3.037 84 H HA 0.189 4.746 4.556 0.001 0.000 0.355 84 H C 0.139 175.435 175.328 -0.053 0.000 1.263 84 H CA -0.521 55.459 56.048 -0.113 0.000 1.129 84 H CB 1.881 31.559 29.762 -0.139 0.000 1.861 84 H HN 0.269 nan 8.280 nan 0.000 0.546 85 V N 2.943 122.552 119.914 -0.508 0.000 2.568 85 V HA -0.228 3.892 4.120 0.001 0.000 0.253 85 V C 2.086 178.151 176.094 -0.048 0.000 1.072 85 V CA 3.042 65.193 62.300 -0.249 0.000 1.084 85 V CB -0.620 31.038 31.823 -0.276 0.000 0.676 85 V HN 0.918 nan 8.190 nan 0.000 0.469 86 T N -1.884 112.745 114.554 0.125 0.000 3.072 86 T HA 0.114 4.465 4.350 0.001 0.000 0.266 86 T C 0.596 175.362 174.700 0.110 0.000 1.127 86 T CA 0.362 62.570 62.100 0.179 0.000 1.107 86 T CB -0.417 68.626 68.868 0.291 0.000 0.910 86 T HN 0.388 nan 8.240 nan 0.000 0.513 87 L N 2.223 123.500 121.223 0.091 0.000 2.295 87 L HA 0.426 4.767 4.340 0.001 0.000 0.285 87 L C 1.497 178.378 176.870 0.019 0.000 1.035 87 L CA -0.715 54.154 54.840 0.048 0.000 0.806 87 L CB 1.773 43.856 42.059 0.040 0.000 1.214 87 L HN 0.137 nan 8.230 nan 0.000 0.426 88 S N 0.986 116.694 115.700 0.014 0.000 2.461 88 S HA -0.000 4.470 4.470 0.001 0.000 0.228 88 S C 0.511 175.109 174.600 -0.002 0.000 1.005 88 S CA 0.196 58.398 58.200 0.004 0.000 0.942 88 S CB 0.105 63.309 63.200 0.006 0.000 0.776 88 S HN 0.662 nan 8.310 nan 0.000 0.514 89 Q N 0.990 120.790 119.800 -0.001 0.000 2.345 89 Q HA 0.557 4.897 4.340 0.001 0.000 0.275 89 Q C -3.205 172.790 176.000 -0.010 0.000 1.063 89 Q CA -2.067 53.732 55.803 -0.007 0.000 0.819 89 Q CB 1.897 30.633 28.738 -0.004 0.000 1.356 89 Q HN -0.006 nan 8.270 nan 0.000 0.418 90 P HA 0.001 nan 4.420 nan 0.000 0.264 90 P C -1.274 176.014 177.300 -0.021 0.000 1.183 90 P CA 0.165 63.249 63.100 -0.027 0.000 0.763 90 P CB 0.400 32.080 31.700 -0.033 0.000 0.807 91 K N 3.966 124.351 120.400 -0.025 0.000 2.211 91 K HA 0.309 4.630 4.320 0.001 0.000 0.275 91 K C -0.515 176.076 176.600 -0.016 0.000 1.024 91 K CA -0.524 55.754 56.287 -0.015 0.000 0.887 91 K CB 0.435 32.927 32.500 -0.013 0.000 1.084 91 K HN 0.347 nan 8.250 nan 0.000 0.463 92 I N 5.469 126.038 120.570 -0.002 0.000 2.312 92 I HA 0.195 4.366 4.170 0.001 0.000 0.290 92 I C -0.337 175.796 176.117 0.026 0.000 1.008 92 I CA -0.801 60.504 61.300 0.008 0.000 1.226 92 I CB 1.195 39.201 38.000 0.010 0.000 1.371 92 I HN 0.269 nan 8.210 nan 0.000 0.468 93 V N 7.231 127.169 119.914 0.040 0.000 2.357 93 V HA 0.308 4.428 4.120 0.001 0.000 0.284 93 V C 0.486 176.642 176.094 0.104 0.000 1.018 93 V CA -0.983 61.357 62.300 0.068 0.000 0.841 93 V CB 1.552 33.420 31.823 0.076 0.000 0.991 93 V HN 0.631 nan 8.190 nan 0.000 0.437 94 K N 2.978 123.444 120.400 0.110 0.000 2.202 94 K HA 0.174 4.494 4.320 0.001 0.000 0.264 94 K C -0.524 176.216 176.600 0.233 0.000 1.010 94 K CA -0.441 55.939 56.287 0.154 0.000 0.940 94 K CB 1.102 33.667 32.500 0.108 0.000 0.983 94 K HN 0.683 nan 8.250 nan 0.000 0.475 95 W N 3.999 125.359 121.300 0.099 0.000 2.388 95 W HA 0.068 4.729 4.660 0.002 0.000 0.308 95 W C -0.621 175.970 176.519 0.121 0.000 1.263 95 W CA -0.267 57.146 57.345 0.113 0.000 1.286 95 W CB 0.386 29.921 29.460 0.125 0.000 1.294 95 W HN 0.389 nan 8.180 nan 0.000 0.493 96 D N 5.982 126.225 120.400 -0.261 0.000 2.381 96 D HA 0.141 4.782 4.640 0.001 0.000 0.235 96 D C 1.340 177.296 176.300 -0.575 0.000 1.068 96 D CA -0.468 53.292 54.000 -0.400 0.000 0.832 96 D CB 1.244 41.965 40.800 -0.133 0.000 1.101 96 D HN 0.695 nan 8.370 nan 0.000 0.515 97 R N 2.196 122.223 120.500 -0.787 0.000 2.285 97 R HA -0.011 4.330 4.340 0.001 0.000 0.213 97 R C -0.178 176.045 176.300 -0.129 0.000 1.068 97 R CA 0.740 56.551 56.100 -0.482 0.000 1.004 97 R CB 0.175 30.190 30.300 -0.474 0.000 0.873 97 R HN 0.158 nan 8.270 nan 0.000 0.467 98 D N -0.025 120.300 120.400 -0.126 0.000 2.340 98 D HA 0.151 4.792 4.640 0.001 0.000 0.217 98 D C 0.324 176.616 176.300 -0.013 0.000 1.081 98 D CA 0.410 54.383 54.000 -0.046 0.000 0.842 98 D CB 0.382 41.152 40.800 -0.050 0.000 0.934 98 D HN 0.175 nan 8.370 nan 0.000 0.511 99 M N 0.000 119.601 119.600 0.002 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.324 55.300 0.039 0.000 0.988 99 M CB 0.000 32.624 32.600 0.040 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411