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 1onq_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 0.000 176.106 176.117 -0.018 0.000 1.063 1 I CA 0.000 61.262 61.300 -0.063 0.000 1.566 1 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 2 Q N 1.839 121.674 119.800 0.057 0.000 2.365 2 Q HA 0.766 5.105 4.340 -0.000 0.000 0.269 2 Q C -1.263 174.833 176.000 0.160 0.000 1.061 2 Q CA -0.963 54.935 55.803 0.159 0.000 0.816 2 Q CB 3.054 31.890 28.738 0.164 0.000 1.325 2 Q HN 0.574 nan 8.270 nan 0.000 0.446 3 R N 0.674 121.317 120.500 0.238 0.000 2.561 3 R HA 0.365 4.705 4.340 -0.000 0.000 0.297 3 R C -0.510 175.895 176.300 0.174 0.000 0.969 3 R CA -0.544 55.666 56.100 0.184 0.000 0.879 3 R CB 1.973 32.380 30.300 0.179 0.000 1.178 3 R HN 0.666 nan 8.270 nan 0.000 0.445 4 T N 0.639 115.259 114.554 0.111 0.000 2.897 4 T HA 0.378 4.728 4.350 -0.000 0.000 0.294 4 T C -2.030 172.684 174.700 0.023 0.000 1.004 4 T CA -1.684 60.444 62.100 0.047 0.000 1.106 4 T CB 1.097 70.001 68.868 0.059 0.000 0.949 4 T HN 0.285 nan 8.240 nan 0.000 0.520 5 P HA 0.255 nan 4.420 nan 0.000 0.276 5 P C -0.684 176.627 177.300 0.018 0.000 1.230 5 P CA -0.531 62.558 63.100 -0.017 0.000 0.776 5 P CB 0.700 32.243 31.700 -0.262 0.000 0.888 6 K N 3.213 123.656 120.400 0.071 0.000 2.143 6 K HA 0.496 4.816 4.320 -0.000 0.000 0.272 6 K C -0.690 175.953 176.600 0.072 0.000 1.001 6 K CA -0.669 55.661 56.287 0.072 0.000 0.915 6 K CB 0.376 32.934 32.500 0.096 0.000 1.047 6 K HN 0.437 nan 8.250 nan 0.000 0.458 7 I N 3.490 124.109 120.570 0.081 0.000 2.499 7 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 7 I C -0.980 175.230 176.117 0.155 0.000 1.048 7 I CA -0.600 60.758 61.300 0.097 0.000 1.062 7 I CB 2.170 40.196 38.000 0.043 0.000 1.238 7 I HN 0.535 nan 8.210 nan 0.000 0.426 8 Q N 5.166 125.114 119.800 0.245 0.000 2.285 8 Q HA 0.642 4.982 4.340 -0.000 0.000 0.269 8 Q C -1.456 174.807 176.000 0.438 0.000 1.030 8 Q CA -0.760 55.226 55.803 0.304 0.000 0.788 8 Q CB 3.588 32.505 28.738 0.298 0.000 1.266 8 Q HN 0.393 nan 8.270 nan 0.000 0.438 9 V N 3.341 123.495 119.914 0.401 0.000 2.555 9 V HA 0.678 4.798 4.120 -0.000 0.000 0.302 9 V C -1.100 175.322 176.094 0.546 0.000 1.038 9 V CA -0.709 61.808 62.300 0.363 0.000 0.887 9 V CB 0.803 32.788 31.823 0.269 0.000 0.991 9 V HN 0.740 nan 8.190 nan 0.000 0.434 10 Y N 1.051 121.458 120.300 0.179 0.000 2.604 10 Y HA 0.724 5.274 4.550 -0.000 0.000 0.331 10 Y C -0.343 175.595 175.900 0.063 0.000 1.158 10 Y CA -1.367 56.864 58.100 0.218 0.000 1.056 10 Y CB 0.793 39.342 38.460 0.149 0.000 1.330 10 Y HN 0.600 nan 8.280 nan 0.000 0.457 11 S N 0.893 116.746 115.700 0.255 0.000 2.654 11 S HA 0.513 4.983 4.470 -0.000 0.000 0.283 11 S C 0.697 175.404 174.600 0.179 0.000 1.180 11 S CA -0.603 57.657 58.200 0.100 0.000 1.021 11 S CB 2.182 65.520 63.200 0.230 0.000 1.018 11 S HN 0.928 nan 8.310 nan 0.000 0.532 12 R N 0.658 121.227 120.500 0.115 0.000 2.119 12 R HA 0.112 4.452 4.340 -0.000 0.000 0.222 12 R C 0.260 176.425 176.300 -0.225 0.000 1.088 12 R CA 1.330 57.407 56.100 -0.039 0.000 0.984 12 R CB -0.296 29.980 30.300 -0.040 0.000 0.884 12 R HN 0.828 nan 8.270 nan 0.000 0.447 13 H N -0.538 118.637 119.070 0.176 0.000 2.834 13 H HA 0.364 4.920 4.556 -0.000 0.000 0.369 13 H C -2.342 173.087 175.328 0.168 0.000 1.174 13 H CA -2.472 53.662 56.048 0.143 0.000 1.165 13 H CB 1.510 31.339 29.762 0.112 0.000 1.820 13 H HN 0.007 nan 8.280 nan 0.000 0.558 14 P HA 0.039 nan 4.420 nan 0.000 0.265 14 P C -0.393 177.043 177.300 0.227 0.000 1.193 14 P CA -0.131 63.102 63.100 0.222 0.000 0.765 14 P CB 0.307 32.100 31.700 0.154 0.000 0.823 15 A N 3.561 126.551 122.820 0.283 0.000 2.511 15 A HA 0.159 4.479 4.320 -0.000 0.000 0.242 15 A C 0.394 178.066 177.584 0.146 0.000 1.069 15 A CA 0.325 52.534 52.037 0.287 0.000 0.763 15 A CB -0.162 19.120 19.000 0.471 0.000 1.001 15 A HN 0.581 nan 8.150 nan 0.000 0.498 16 E N 2.082 122.330 120.200 0.080 0.000 2.317 16 E HA 0.104 4.454 4.350 -0.000 0.000 0.270 16 E C -1.253 175.346 176.600 -0.002 0.000 0.899 16 E CA -0.753 55.666 56.400 0.032 0.000 0.814 16 E CB 1.081 30.785 29.700 0.008 0.000 1.296 16 E HN 0.759 nan 8.360 nan 0.000 0.404 17 N N 0.711 119.421 118.700 0.016 0.000 2.411 17 N HA 0.059 4.799 4.740 -0.000 0.000 0.261 17 N C 1.073 176.568 175.510 -0.024 0.000 1.248 17 N CA 1.565 54.619 53.050 0.006 0.000 0.885 17 N CB 0.894 39.397 38.487 0.027 0.000 1.062 17 N HN 0.892 nan 8.380 nan 0.000 0.471 18 G N 1.004 109.775 108.800 -0.048 0.000 2.176 18 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.253 18 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.253 18 G C 0.180 175.030 174.900 -0.084 0.000 0.979 18 G CA 0.630 45.697 45.100 -0.056 0.000 0.641 18 G HN 0.692 nan 8.290 nan 0.000 0.530 19 K N 0.704 121.036 120.400 -0.113 0.000 2.221 19 K HA 0.664 4.984 4.320 -0.000 0.000 0.258 19 K C 0.388 176.862 176.600 -0.209 0.000 0.944 19 K CA -0.062 56.147 56.287 -0.130 0.000 0.823 19 K CB 1.464 33.904 32.500 -0.100 0.000 1.113 19 K HN 0.152 nan 8.250 nan 0.000 0.431 20 S N 2.784 118.360 115.700 -0.206 0.000 2.562 20 S HA 0.148 4.618 4.470 -0.000 0.000 0.281 20 S C -0.440 173.987 174.600 -0.288 0.000 1.333 20 S CA -0.307 57.727 58.200 -0.277 0.000 1.052 20 S CB 0.153 63.217 63.200 -0.227 0.000 0.884 20 S HN 0.765 nan 8.310 nan 0.000 0.506 21 N N 1.739 120.209 118.700 -0.383 0.000 3.278 21 N HA 0.528 5.268 4.740 -0.000 0.000 0.307 21 N C -2.003 173.388 175.510 -0.198 0.000 1.551 21 N CA -0.596 52.360 53.050 -0.158 0.000 0.794 21 N CB 0.994 39.333 38.487 -0.246 0.000 1.770 21 N HN 0.531 nan 8.380 nan 0.000 0.612 22 F N 0.878 120.985 119.950 0.262 0.000 2.529 22 F HA 0.480 5.007 4.527 -0.000 0.000 0.320 22 F C -0.129 175.631 175.800 -0.068 0.000 1.118 22 F CA -0.844 57.249 58.000 0.154 0.000 0.915 22 F CB 1.721 40.759 39.000 0.063 0.000 1.161 22 F HN 0.200 nan 8.300 nan 0.000 0.445 23 L N 4.996 126.036 121.223 -0.307 0.000 2.295 23 L HA 0.557 4.897 4.340 -0.000 0.000 0.285 23 L C -0.969 175.663 176.870 -0.396 0.000 1.035 23 L CA -0.233 54.121 54.840 -0.811 0.000 0.806 23 L CB 0.771 41.876 42.059 -1.589 0.000 1.214 23 L HN 0.514 nan 8.230 nan 0.000 0.426 24 N N 3.852 122.264 118.700 -0.480 0.000 2.272 24 N HA 0.447 5.187 4.740 -0.000 0.000 0.305 24 N C -1.679 173.622 175.510 -0.348 0.000 1.103 24 N CA -0.433 52.346 53.050 -0.452 0.000 0.791 24 N CB 2.139 40.036 38.487 -0.983 0.000 1.356 24 N HN 0.622 nan 8.380 nan 0.000 0.486 25 c N 3.045 121.619 118.600 -0.043 0.000 2.478 25 c HA 0.380 4.949 4.570 -0.000 0.000 0.334 25 c C -1.106 173.176 174.090 0.320 0.000 1.106 25 c CA -0.699 55.704 56.329 0.124 0.000 1.363 25 c CB -1.092 41.462 42.510 0.074 0.000 1.941 25 c HN 0.731 nan 8.230 nan 0.000 0.436 26 Y N 5.661 126.131 120.300 0.283 0.000 2.353 26 Y HA 0.635 5.185 4.550 -0.000 0.000 0.340 26 Y C -0.447 175.621 175.900 0.281 0.000 0.972 26 Y CA -0.359 57.943 58.100 0.335 0.000 1.157 26 Y CB 1.125 39.825 38.460 0.400 0.000 1.157 26 Y HN 0.518 nan 8.280 nan 0.000 0.495 27 V N 6.694 126.582 119.914 -0.044 0.000 2.357 27 V HA 0.552 4.672 4.120 -0.000 0.000 0.284 27 V C -0.471 175.625 176.094 0.004 0.000 1.018 27 V CA -0.373 61.914 62.300 -0.022 0.000 0.841 27 V CB 0.859 32.671 31.823 -0.019 0.000 0.991 27 V HN 0.839 nan 8.190 nan 0.000 0.437 28 S N 2.396 118.120 115.700 0.039 0.000 2.661 28 S HA 0.839 5.309 4.470 -0.000 0.000 0.285 28 S C 0.567 175.324 174.600 0.260 0.000 1.138 28 S CA -0.100 58.173 58.200 0.120 0.000 0.855 28 S CB 1.894 65.024 63.200 -0.116 0.000 1.136 28 S HN 2.160 nan 8.310 nan 0.000 0.484 29 G N 0.438 109.344 108.800 0.176 0.000 2.176 29 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.252 29 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.252 29 G C -0.309 174.701 174.900 0.184 0.000 1.024 29 G CA 0.551 45.732 45.100 0.135 0.000 0.755 29 G HN 1.601 nan 8.290 nan 0.000 0.507 30 F N -1.006 119.009 119.950 0.108 0.000 2.523 30 F HA 0.915 5.442 4.527 -0.000 0.000 0.329 30 F C -0.066 175.919 175.800 0.307 0.000 1.061 30 F CA -2.131 55.907 58.000 0.062 0.000 0.967 30 F CB 1.631 40.502 39.000 -0.215 0.000 1.218 30 F HN 0.188 nan 8.300 nan 0.000 0.480 31 H N 1.661 120.976 119.070 0.407 0.000 3.137 31 H HA 0.351 4.906 4.556 -0.000 0.000 0.336 31 H C -3.105 172.523 175.328 0.499 0.000 1.055 31 H CA -1.565 54.748 56.048 0.442 0.000 1.349 31 H CB 3.065 32.951 29.762 0.207 0.000 1.939 31 H HN 0.491 nan 8.280 nan 0.000 0.487 32 P HA 0.106 nan 4.420 nan 0.000 0.293 32 P C 0.679 178.133 177.300 0.256 0.000 1.304 32 P CA -0.182 63.059 63.100 0.234 0.000 0.767 32 P CB 0.927 32.723 31.700 0.160 0.000 1.247 33 S N -2.372 113.232 115.700 -0.161 0.000 2.436 33 S HA -0.063 4.406 4.470 -0.000 0.000 0.228 33 S C 0.695 175.298 174.600 0.004 0.000 1.014 33 S CA 0.414 58.344 58.200 -0.450 0.000 0.950 33 S CB -1.143 61.325 63.200 -1.219 0.000 0.784 33 S HN 0.475 nan 8.310 nan 0.000 0.504 34 D N 1.177 121.556 120.400 -0.034 0.000 2.451 34 D HA 0.355 4.995 4.640 -0.000 0.000 0.254 34 D C -0.593 175.706 176.300 -0.002 0.000 1.204 34 D CA 0.480 54.457 54.000 -0.037 0.000 0.896 34 D CB -0.013 40.739 40.800 -0.080 0.000 1.136 34 D HN 0.441 nan 8.370 nan 0.000 0.499 35 I N 2.148 122.710 120.570 -0.014 0.000 2.918 35 I HA 0.270 4.440 4.170 -0.000 0.000 0.301 35 I C -1.465 174.590 176.117 -0.103 0.000 1.312 35 I CA -0.762 60.504 61.300 -0.057 0.000 1.007 35 I CB 1.962 39.843 38.000 -0.198 0.000 1.281 35 I HN 0.310 nan 8.210 nan 0.000 0.440 36 E N 5.740 125.860 120.200 -0.134 0.000 2.191 36 E HA 0.610 4.960 4.350 -0.000 0.000 0.263 36 E C -1.992 174.467 176.600 -0.235 0.000 0.881 36 E CA -0.579 55.730 56.400 -0.151 0.000 0.757 36 E CB 1.976 31.610 29.700 -0.110 0.000 1.147 36 E HN 0.386 nan 8.360 nan 0.000 0.414 37 V N 4.768 124.472 119.914 -0.351 0.000 2.577 37 V HA 0.399 4.518 4.120 -0.000 0.000 0.303 37 V C -0.729 175.066 176.094 -0.498 0.000 1.042 37 V CA -0.881 61.083 62.300 -0.560 0.000 0.872 37 V CB 1.954 33.110 31.823 -1.113 0.000 0.998 37 V HN 0.689 nan 8.190 nan 0.000 0.423 38 D N 4.055 124.262 120.400 -0.323 0.000 2.780 38 D HA 0.552 5.192 4.640 -0.000 0.000 0.242 38 D C -0.782 175.433 176.300 -0.141 0.000 1.135 38 D CA -0.360 53.526 54.000 -0.189 0.000 0.859 38 D CB 3.037 43.768 40.800 -0.115 0.000 1.530 38 D HN 0.306 nan 8.370 nan 0.000 0.493 39 L N 1.868 123.043 121.223 -0.080 0.000 2.312 39 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 39 L C -0.123 176.747 176.870 -0.001 0.000 1.070 39 L CA -0.617 54.202 54.840 -0.035 0.000 0.805 39 L CB 0.915 42.958 42.059 -0.027 0.000 1.174 39 L HN 0.132 nan 8.230 nan 0.000 0.434 40 L N 3.406 124.643 121.223 0.024 0.000 2.346 40 L HA 0.558 4.898 4.340 -0.000 0.000 0.274 40 L C -0.382 176.509 176.870 0.035 0.000 1.007 40 L CA -0.745 54.107 54.840 0.020 0.000 0.818 40 L CB 2.043 44.100 42.059 -0.002 0.000 1.284 40 L HN 0.530 nan 8.230 nan 0.000 0.424 41 K N 3.055 123.437 120.400 -0.030 0.000 2.450 41 K HA 0.316 4.636 4.320 -0.000 0.000 0.257 41 K C -0.480 176.015 176.600 -0.175 0.000 0.953 41 K CA -0.445 55.714 56.287 -0.214 0.000 0.844 41 K CB 0.743 33.183 32.500 -0.099 0.000 1.103 41 K HN 0.627 nan 8.250 nan 0.000 0.429 42 N N 3.456 122.029 118.700 -0.212 0.000 2.740 42 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 42 N C 0.591 176.062 175.510 -0.065 0.000 1.062 42 N CA 1.522 54.501 53.050 -0.119 0.000 0.704 42 N CB -1.435 36.988 38.487 -0.107 0.000 0.968 42 N HN 1.135 nan 8.380 nan 0.000 0.547 43 G N -1.465 107.303 108.800 -0.053 0.000 2.212 43 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.266 43 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.266 43 G C -0.241 174.643 174.900 -0.027 0.000 0.978 43 G CA 0.771 45.852 45.100 -0.030 0.000 0.632 43 G HN 0.470 nan 8.290 nan 0.000 0.537 44 E N 0.484 120.666 120.200 -0.030 0.000 2.166 44 E HA 0.383 4.733 4.350 -0.000 0.000 0.275 44 E C 0.524 177.116 176.600 -0.014 0.000 0.941 44 E CA -0.919 55.469 56.400 -0.021 0.000 0.784 44 E CB 1.291 30.980 29.700 -0.019 0.000 1.115 44 E HN 0.380 nan 8.360 nan 0.000 0.399 45 R N 2.534 123.027 120.500 -0.013 0.000 2.537 45 R HA 0.018 4.358 4.340 -0.000 0.000 0.281 45 R C 0.061 176.364 176.300 0.005 0.000 0.988 45 R CA 0.249 56.343 56.100 -0.010 0.000 1.077 45 R CB 0.131 30.422 30.300 -0.015 0.000 0.932 45 R HN 0.451 nan 8.270 nan 0.000 0.409 46 I N 4.336 124.915 120.570 0.015 0.000 2.428 46 I HA -0.019 4.151 4.170 -0.000 0.000 0.289 46 I C 1.438 177.567 176.117 0.020 0.000 1.019 46 I CA -0.167 61.152 61.300 0.031 0.000 1.351 46 I CB 1.495 39.527 38.000 0.053 0.000 1.412 46 I HN 0.653 nan 8.210 nan 0.000 0.513 47 E N 4.394 124.607 120.200 0.021 0.000 2.042 47 E HA -0.006 4.344 4.350 -0.000 0.000 0.189 47 E C 0.147 176.756 176.600 0.016 0.000 0.974 47 E CA 1.002 57.411 56.400 0.016 0.000 0.806 47 E CB 0.115 29.824 29.700 0.015 0.000 0.769 47 E HN 0.387 nan 8.360 nan 0.000 0.451 48 K N 1.933 122.342 120.400 0.014 0.000 2.231 48 K HA 0.345 4.664 4.320 -0.000 0.000 0.255 48 K C -0.669 175.925 176.600 -0.010 0.000 1.108 48 K CA -0.290 56.000 56.287 0.005 0.000 0.997 48 K CB 1.283 33.786 32.500 0.006 0.000 1.549 48 K HN -0.118 nan 8.250 nan 0.000 0.419 49 V N 3.076 122.987 119.914 -0.006 0.000 2.448 49 V HA 0.219 4.339 4.120 -0.000 0.000 0.295 49 V C 0.120 176.169 176.094 -0.075 0.000 1.025 49 V CA -0.903 61.380 62.300 -0.029 0.000 0.859 49 V CB 2.046 33.901 31.823 0.053 0.000 0.988 49 V HN 0.468 nan 8.190 nan 0.000 0.431 50 E N 4.313 124.315 120.200 -0.330 0.000 2.283 50 E HA 0.499 4.849 4.350 -0.000 0.000 0.267 50 E C -0.611 175.718 176.600 -0.452 0.000 1.045 50 E CA -0.357 55.759 56.400 -0.473 0.000 0.884 50 E CB 1.546 30.700 29.700 -0.910 0.000 1.106 50 E HN 0.896 nan 8.360 nan 0.000 0.408 51 H N -2.357 116.446 119.070 -0.445 0.000 3.016 51 H HA 0.405 4.961 4.556 -0.000 0.000 0.362 51 H C -0.596 174.611 175.328 -0.202 0.000 1.233 51 H CA -0.823 54.925 56.048 -0.499 0.000 1.124 51 H CB 0.773 29.854 29.762 -1.135 0.000 1.850 51 H HN 0.406 nan 8.280 nan 0.000 0.549 52 S N 1.070 116.731 115.700 -0.065 0.000 2.624 52 S HA 0.092 4.561 4.470 -0.000 0.000 0.263 52 S C -0.153 174.400 174.600 -0.079 0.000 1.287 52 S CA -0.612 57.568 58.200 -0.034 0.000 0.990 52 S CB 0.593 63.846 63.200 0.089 0.000 0.950 52 S HN 0.596 nan 8.310 nan 0.000 0.561 53 D N 0.397 120.755 120.400 -0.071 0.000 2.399 53 D HA 0.251 4.891 4.640 -0.000 0.000 0.241 53 D C -0.027 176.260 176.300 -0.022 0.000 1.133 53 D CA -0.248 53.723 54.000 -0.048 0.000 0.890 53 D CB 0.167 40.938 40.800 -0.050 0.000 1.201 53 D HN 0.428 nan 8.370 nan 0.000 0.432 54 L N 1.909 123.137 121.223 0.008 0.000 2.499 54 L HA 0.193 4.533 4.340 -0.000 0.000 0.273 54 L C 0.154 176.980 176.870 -0.074 0.000 1.195 54 L CA 0.949 55.782 54.840 -0.012 0.000 0.882 54 L CB 0.285 42.341 42.059 -0.004 0.000 1.133 54 L HN 0.261 nan 8.230 nan 0.000 0.483 55 S N 3.472 119.035 115.700 -0.228 0.000 2.697 55 S HA 0.857 5.326 4.470 -0.000 0.000 0.289 55 S C -1.137 173.306 174.600 -0.262 0.000 1.149 55 S CA -0.551 57.429 58.200 -0.367 0.000 0.850 55 S CB 0.968 63.796 63.200 -0.620 0.000 1.151 55 S HN 0.465 nan 8.310 nan 0.000 0.491 56 F N -0.403 119.463 119.950 -0.140 0.000 2.613 56 F HA 0.830 5.357 4.527 -0.000 0.000 0.314 56 F C -0.023 175.833 175.800 0.094 0.000 1.075 56 F CA -0.907 57.037 58.000 -0.094 0.000 0.945 56 F CB 0.906 39.701 39.000 -0.340 0.000 1.310 56 F HN 0.384 nan 8.300 nan 0.000 0.467 57 S N 0.573 116.483 115.700 0.350 0.000 2.652 57 S HA 0.180 4.649 4.470 -0.000 0.000 0.267 57 S C 1.074 175.693 174.600 0.031 0.000 1.201 57 S CA -0.492 57.810 58.200 0.170 0.000 0.996 57 S CB 1.155 64.407 63.200 0.088 0.000 1.054 57 S HN 0.808 nan 8.310 nan 0.000 0.561 58 K N 1.396 121.740 120.400 -0.094 0.000 2.147 58 K HA -0.147 4.172 4.320 -0.000 0.000 0.205 58 K C 0.997 177.345 176.600 -0.420 0.000 1.049 58 K CA 1.838 57.973 56.287 -0.252 0.000 0.936 58 K CB -0.331 32.066 32.500 -0.171 0.000 0.722 58 K HN 0.639 nan 8.250 nan 0.000 0.446 59 D N -1.881 118.379 120.400 -0.232 0.000 2.336 59 D HA -0.120 4.520 4.640 -0.000 0.000 0.229 59 D C -0.120 176.134 176.300 -0.077 0.000 1.061 59 D CA 0.184 54.080 54.000 -0.172 0.000 0.875 59 D CB -0.503 40.275 40.800 -0.038 0.000 0.904 59 D HN 0.522 nan 8.370 nan 0.000 0.525 60 W N -0.160 121.097 121.300 -0.073 0.000 1.440 60 W HA -0.287 4.372 4.660 -0.000 0.000 0.242 60 W C 0.430 176.726 176.519 -0.370 0.000 0.991 60 W CA 0.469 57.635 57.345 -0.297 0.000 0.407 60 W CB -2.278 26.987 29.460 -0.325 0.000 1.999 60 W HN 0.204 nan 8.180 nan 0.000 1.219 61 S N 0.985 116.675 115.700 -0.016 0.000 2.565 61 S HA 0.578 5.048 4.470 -0.000 0.000 0.276 61 S C -0.175 174.285 174.600 -0.233 0.000 1.326 61 S CA -0.543 57.605 58.200 -0.087 0.000 1.045 61 S CB 0.756 63.974 63.200 0.030 0.000 0.918 61 S HN 0.068 nan 8.310 nan 0.000 0.505 62 F N 1.814 121.574 119.950 -0.316 0.000 2.370 62 F HA 0.589 5.116 4.527 -0.000 0.000 0.324 62 F C 0.209 175.703 175.800 -0.510 0.000 1.116 62 F CA -0.569 57.105 58.000 -0.543 0.000 1.123 62 F CB 0.843 39.249 39.000 -0.990 0.000 1.238 62 F HN 0.779 nan 8.300 nan 0.000 0.536 63 Y N -0.391 119.885 120.300 -0.039 0.000 2.519 63 Y HA 0.796 5.346 4.550 -0.000 0.000 0.336 63 Y C -2.226 173.783 175.900 0.181 0.000 1.089 63 Y CA -1.792 56.345 58.100 0.062 0.000 1.025 63 Y CB 0.973 39.409 38.460 -0.040 0.000 1.318 63 Y HN 0.482 nan 8.280 nan 0.000 0.452 64 L N 3.958 125.383 121.223 0.336 0.000 2.434 64 L HA 0.602 4.942 4.340 -0.000 0.000 0.260 64 L C -1.608 175.484 176.870 0.370 0.000 0.983 64 L CA -1.151 53.874 54.840 0.308 0.000 0.820 64 L CB 2.532 44.812 42.059 0.367 0.000 1.361 64 L HN 0.760 nan 8.230 nan 0.000 0.410 65 L N 1.884 123.334 121.223 0.379 0.000 2.305 65 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 65 L C -1.475 175.559 176.870 0.274 0.000 1.013 65 L CA 0.056 55.164 54.840 0.447 0.000 0.819 65 L CB 0.978 43.302 42.059 0.442 0.000 1.227 65 L HN 0.284 nan 8.230 nan 0.000 0.417 66 Y N 5.421 125.874 120.300 0.255 0.000 2.360 66 Y HA 0.644 5.193 4.550 -0.000 0.000 0.337 66 Y C -0.643 175.359 175.900 0.170 0.000 1.039 66 Y CA -0.091 58.104 58.100 0.158 0.000 1.109 66 Y CB 1.599 40.091 38.460 0.053 0.000 1.201 66 Y HN 0.618 nan 8.280 nan 0.000 0.458 67 Y N -0.657 119.717 120.300 0.124 0.000 2.624 67 Y HA 0.753 5.303 4.550 -0.000 0.000 0.334 67 Y C -1.091 174.856 175.900 0.077 0.000 1.155 67 Y CA -1.192 56.934 58.100 0.043 0.000 1.046 67 Y CB 1.805 40.274 38.460 0.015 0.000 1.316 67 Y HN 0.556 nan 8.280 nan 0.000 0.457 68 T N 0.953 115.615 114.554 0.181 0.000 2.885 68 T HA 0.238 4.588 4.350 -0.000 0.000 0.322 68 T C -1.663 173.129 174.700 0.153 0.000 1.387 68 T CA -0.719 61.460 62.100 0.130 0.000 1.041 68 T CB 1.684 70.550 68.868 -0.003 0.000 1.287 68 T HN 0.996 nan 8.240 nan 0.000 0.491 69 E N 2.308 122.532 120.200 0.040 0.000 2.404 69 E HA 0.442 4.792 4.350 -0.000 0.000 0.261 69 E C -1.009 175.560 176.600 -0.052 0.000 1.074 69 E CA -0.044 56.164 56.400 -0.321 0.000 0.917 69 E CB 0.430 29.894 29.700 -0.394 0.000 0.965 69 E HN 0.521 nan 8.360 nan 0.000 0.433 70 F N -0.757 118.940 119.950 -0.422 0.000 2.719 70 F HA 0.411 4.938 4.527 -0.000 0.000 0.309 70 F C -1.582 174.011 175.800 -0.345 0.000 1.138 70 F CA -1.166 56.610 58.000 -0.373 0.000 0.943 70 F CB 1.124 39.770 39.000 -0.589 0.000 1.304 70 F HN 0.085 nan 8.300 nan 0.000 0.445 71 T N 3.717 117.952 114.554 -0.531 0.000 2.864 71 T HA 0.512 4.862 4.350 -0.000 0.000 0.310 71 T C -2.848 171.573 174.700 -0.465 0.000 1.040 71 T CA -1.185 60.598 62.100 -0.527 0.000 0.977 71 T CB 1.210 69.947 68.868 -0.219 0.000 0.976 71 T HN 0.358 nan 8.240 nan 0.000 0.459 72 P HA 0.287 nan 4.420 nan 0.000 0.266 72 P C -0.381 176.948 177.300 0.049 0.000 1.195 72 P CA -0.017 62.994 63.100 -0.147 0.000 0.768 72 P CB 0.535 32.211 31.700 -0.041 0.000 0.838 73 T N 0.471 115.144 114.554 0.199 0.000 2.883 73 T HA 0.162 4.512 4.350 -0.000 0.000 0.296 73 T C 1.009 175.797 174.700 0.147 0.000 1.117 73 T CA -0.537 61.642 62.100 0.132 0.000 1.006 73 T CB 1.929 70.868 68.868 0.118 0.000 1.191 73 T HN 0.417 nan 8.240 nan 0.000 0.508 74 E N 1.141 121.395 120.200 0.090 0.000 2.038 74 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 74 E C 1.924 178.568 176.600 0.073 0.000 1.000 74 E CA 1.660 58.103 56.400 0.071 0.000 0.803 74 E CB 0.034 29.761 29.700 0.044 0.000 0.750 74 E HN 0.576 nan 8.360 nan 0.000 0.448 75 K N 0.069 120.507 120.400 0.062 0.000 2.228 75 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 75 K C -0.135 176.490 176.600 0.041 0.000 1.051 75 K CA 0.665 56.978 56.287 0.043 0.000 0.960 75 K CB -0.014 32.503 32.500 0.028 0.000 0.743 75 K HN 0.007 nan 8.250 nan 0.000 0.458 76 D N 2.780 123.224 120.400 0.074 0.000 2.308 76 D HA 0.133 4.773 4.640 -0.000 0.000 0.251 76 D C -0.622 175.674 176.300 -0.007 0.000 1.127 76 D CA 0.161 54.157 54.000 -0.006 0.000 0.876 76 D CB 1.173 41.995 40.800 0.037 0.000 1.176 76 D HN 0.164 nan 8.370 nan 0.000 0.446 77 E N 1.621 121.720 120.200 -0.169 0.000 2.166 77 E HA 0.330 4.680 4.350 -0.000 0.000 0.275 77 E C -0.761 175.684 176.600 -0.258 0.000 0.941 77 E CA -0.612 55.751 56.400 -0.062 0.000 0.784 77 E CB 1.334 31.019 29.700 -0.025 0.000 1.115 77 E HN 0.356 nan 8.360 nan 0.000 0.399 78 Y N 0.688 121.143 120.300 0.257 0.000 2.509 78 Y HA 0.721 5.271 4.550 -0.000 0.000 0.341 78 Y C 0.162 176.162 175.900 0.166 0.000 1.038 78 Y CA -0.706 57.506 58.100 0.186 0.000 1.089 78 Y CB 2.267 40.827 38.460 0.167 0.000 1.241 78 Y HN 0.612 nan 8.280 nan 0.000 0.468 79 A N 0.368 123.321 122.820 0.221 0.000 2.566 79 A HA 0.610 4.930 4.320 -0.000 0.000 0.290 79 A C -2.047 175.575 177.584 0.063 0.000 1.071 79 A CA -0.747 51.372 52.037 0.136 0.000 0.658 79 A CB 0.935 19.988 19.000 0.088 0.000 1.285 79 A HN 0.808 nan 8.150 nan 0.000 0.427 80 c N 0.686 119.310 118.600 0.040 0.000 2.369 80 c HA 0.849 5.419 4.570 -0.000 0.000 0.322 80 c C -0.018 174.052 174.090 -0.033 0.000 1.258 80 c CA -0.411 55.909 56.329 -0.015 0.000 1.487 80 c CB 0.461 42.968 42.510 -0.004 0.000 2.165 80 c HN 0.914 nan 8.230 nan 0.000 0.483 81 R N 4.546 125.001 120.500 -0.074 0.000 2.387 81 R HA 0.786 5.126 4.340 -0.000 0.000 0.314 81 R C -1.747 174.479 176.300 -0.124 0.000 0.958 81 R CA -0.328 55.727 56.100 -0.076 0.000 0.846 81 R CB 1.344 31.604 30.300 -0.065 0.000 1.147 81 R HN 0.622 nan 8.270 nan 0.000 0.447 82 V N 4.542 124.391 119.914 -0.108 0.000 2.531 82 V HA 0.367 4.486 4.120 -0.000 0.000 0.301 82 V C -0.675 175.364 176.094 -0.092 0.000 1.034 82 V CA -0.982 61.236 62.300 -0.138 0.000 0.865 82 V CB 1.713 33.444 31.823 -0.154 0.000 0.995 82 V HN 0.734 nan 8.190 nan 0.000 0.424 83 N N 2.742 121.387 118.700 -0.092 0.000 2.361 83 N HA 0.538 5.278 4.740 -0.000 0.000 0.302 83 N C -1.206 174.304 175.510 0.000 0.000 1.074 83 N CA -0.338 52.686 53.050 -0.043 0.000 0.850 83 N CB 1.515 39.972 38.487 -0.051 0.000 1.228 83 N HN 0.897 nan 8.380 nan 0.000 0.491 84 H N 1.399 120.415 119.070 -0.090 0.000 3.037 84 H HA 0.166 4.722 4.556 -0.000 0.000 0.355 84 H C 0.004 175.318 175.328 -0.024 0.000 1.263 84 H CA -0.476 55.529 56.048 -0.073 0.000 1.129 84 H CB 1.682 31.388 29.762 -0.093 0.000 1.861 84 H HN 0.257 nan 8.280 nan 0.000 0.546 85 V N 2.767 122.467 119.914 -0.358 0.000 2.720 85 V HA -0.188 3.932 4.120 -0.000 0.000 0.256 85 V C 2.030 178.143 176.094 0.032 0.000 1.082 85 V CA 2.841 65.052 62.300 -0.149 0.000 1.101 85 V CB -0.595 31.113 31.823 -0.192 0.000 0.693 85 V HN 0.899 nan 8.190 nan 0.000 0.479 86 T N -1.513 113.181 114.554 0.234 0.000 3.072 86 T HA 0.125 4.475 4.350 -0.000 0.000 0.266 86 T C 0.564 175.343 174.700 0.133 0.000 1.127 86 T CA 0.344 62.575 62.100 0.217 0.000 1.107 86 T CB -0.482 68.558 68.868 0.286 0.000 0.910 86 T HN 0.404 nan 8.240 nan 0.000 0.513 87 L N 1.259 122.550 121.223 0.114 0.000 2.317 87 L HA 0.464 4.804 4.340 -0.000 0.000 0.281 87 L C 1.088 177.980 176.870 0.037 0.000 1.024 87 L CA -0.871 54.007 54.840 0.064 0.000 0.810 87 L CB 1.778 43.868 42.059 0.052 0.000 1.240 87 L HN -0.024 nan 8.230 nan 0.000 0.427 88 S N 0.887 116.603 115.700 0.027 0.000 2.414 88 S HA -0.012 4.457 4.470 -0.000 0.000 0.227 88 S C 0.347 174.952 174.600 0.008 0.000 1.022 88 S CA 0.588 58.797 58.200 0.016 0.000 0.958 88 S CB -0.075 63.134 63.200 0.015 0.000 0.797 88 S HN 0.713 nan 8.310 nan 0.000 0.493 89 Q N 0.616 120.421 119.800 0.008 0.000 2.451 89 Q HA 0.475 4.815 4.340 -0.000 0.000 0.281 89 Q C -3.179 172.821 176.000 -0.002 0.000 1.099 89 Q CA -2.785 53.019 55.803 0.001 0.000 0.806 89 Q CB 0.812 29.550 28.738 -0.000 0.000 1.419 89 Q HN -0.025 nan 8.270 nan 0.000 0.427 90 P HA -0.022 nan 4.420 nan 0.000 0.265 90 P C -1.014 176.277 177.300 -0.015 0.000 1.193 90 P CA 0.052 63.141 63.100 -0.019 0.000 0.765 90 P CB 0.599 32.282 31.700 -0.028 0.000 0.823 91 K N 2.875 123.264 120.400 -0.018 0.000 2.172 91 K HA 0.451 4.771 4.320 -0.000 0.000 0.276 91 K C -0.804 175.786 176.600 -0.016 0.000 1.013 91 K CA -0.450 55.830 56.287 -0.012 0.000 0.913 91 K CB 0.233 32.727 32.500 -0.011 0.000 1.055 91 K HN 0.224 nan 8.250 nan 0.000 0.461 92 I N 4.504 125.072 120.570 -0.003 0.000 2.418 92 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 92 I C -1.133 174.998 176.117 0.023 0.000 1.008 92 I CA -0.618 60.684 61.300 0.004 0.000 1.104 92 I CB 1.952 39.955 38.000 0.006 0.000 1.264 92 I HN 0.292 nan 8.210 nan 0.000 0.438 93 V N 6.362 126.299 119.914 0.038 0.000 2.409 93 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 93 V C 0.123 176.274 176.094 0.095 0.000 1.020 93 V CA -0.969 61.369 62.300 0.065 0.000 0.848 93 V CB 1.745 33.615 31.823 0.078 0.000 0.990 93 V HN 0.603 nan 8.190 nan 0.000 0.430 94 K N 3.385 123.846 120.400 0.101 0.000 2.218 94 K HA 0.222 4.542 4.320 -0.000 0.000 0.276 94 K C -0.685 176.045 176.600 0.216 0.000 1.022 94 K CA -0.563 55.809 56.287 0.143 0.000 0.946 94 K CB 0.775 33.334 32.500 0.098 0.000 1.000 94 K HN 0.657 nan 8.250 nan 0.000 0.468 95 W N 4.667 126.024 121.300 0.095 0.000 2.368 95 W HA 0.105 4.765 4.660 -0.000 0.000 0.316 95 W C -0.696 175.901 176.519 0.130 0.000 1.375 95 W CA 0.074 57.488 57.345 0.115 0.000 1.261 95 W CB 0.441 29.977 29.460 0.127 0.000 1.298 95 W HN 0.433 nan 8.180 nan 0.000 0.539 96 D N 5.789 125.907 120.400 -0.470 0.000 2.620 96 D HA 0.129 4.769 4.640 -0.000 0.000 0.252 96 D C 1.223 177.083 176.300 -0.734 0.000 1.207 96 D CA -0.504 53.165 54.000 -0.553 0.000 0.884 96 D CB 1.358 42.027 40.800 -0.219 0.000 1.262 96 D HN 0.674 nan 8.370 nan 0.000 0.552 97 R N 2.198 122.143 120.500 -0.925 0.000 2.189 97 R HA -0.001 4.339 4.340 -0.000 0.000 0.223 97 R C -0.033 176.131 176.300 -0.226 0.000 1.092 97 R CA 0.927 56.692 56.100 -0.559 0.000 0.989 97 R CB 0.260 30.294 30.300 -0.443 0.000 0.876 97 R HN 0.140 nan 8.270 nan 0.000 0.457 98 D N 0.120 120.400 120.400 -0.201 0.000 2.501 98 D HA 0.262 4.902 4.640 -0.000 0.000 0.226 98 D C -0.016 176.236 176.300 -0.079 0.000 1.198 98 D CA 0.122 54.061 54.000 -0.102 0.000 0.830 98 D CB 0.559 41.312 40.800 -0.078 0.000 1.014 98 D HN 0.223 nan 8.370 nan 0.000 0.496 99 M N 0.000 119.545 119.600 -0.092 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 99 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411