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 1bm8_1_A DATA FIRST_RESID 4 DATA SEQUENCE QIYSARYSGV DVYEFIHSTG SIMKRKKDDW VNATHILKAA NFAKAKRTRI DATA SEQUENCE LEKEVLKETH EKVQGGFGKY QGTWVPLNIA KQLAEKFSVY DQLKPLFDF 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.806 176.000 -0.323 0.000 1.003 4 Q CA 0.000 55.673 55.803 -0.216 0.000 1.022 4 Q CB 0.000 28.625 28.738 -0.188 0.000 1.108 5 I N 0.630 121.075 120.570 -0.207 0.000 2.418 5 I HA 0.472 nan 4.170 nan 0.000 0.287 5 I C -1.029 175.042 176.117 -0.078 0.000 1.008 5 I CA -0.939 60.208 61.300 -0.255 0.000 1.104 5 I CB 1.118 38.798 38.000 -0.534 0.000 1.264 5 I HN 0.205 8.367 8.210 -0.080 0.000 0.438 6 Y N 6.668 126.985 120.300 0.028 0.000 2.453 6 Y HA 0.241 nan 4.550 nan 0.000 0.326 6 Y C -0.430 175.569 175.900 0.165 0.000 1.186 6 Y CA -2.062 56.092 58.100 0.090 0.000 1.200 6 Y CB 1.893 40.395 38.460 0.071 0.000 1.247 6 Y HN 0.816 8.922 8.280 -0.126 0.098 0.482 7 S N 1.728 117.637 115.700 0.348 0.000 2.499 7 S HA 0.437 nan 4.470 nan 0.000 0.279 7 S C -1.215 173.450 174.600 0.109 0.000 1.219 7 S CA -0.340 57.989 58.200 0.214 0.000 1.062 7 S CB -0.102 63.214 63.200 0.193 0.000 0.978 7 S HN 0.208 8.713 8.310 0.324 0.000 0.489 8 A N 6.401 129.247 122.820 0.043 0.000 2.567 8 A HA 0.392 nan 4.320 nan 0.000 0.289 8 A C -3.020 174.473 177.584 -0.152 0.000 1.177 8 A CA -0.455 51.552 52.037 -0.050 0.000 0.694 8 A CB 3.578 22.615 19.000 0.061 0.000 1.292 8 A HN 0.782 8.938 8.150 0.010 0.000 0.425 9 R N -0.715 119.548 120.500 -0.396 0.000 2.564 9 R HA 0.751 nan 4.340 nan 0.000 0.284 9 R C -2.074 173.842 176.300 -0.640 0.000 1.031 9 R CA -0.822 55.066 56.100 -0.352 0.000 0.904 9 R CB 2.756 32.915 30.300 -0.235 0.000 1.199 9 R HN 0.229 8.154 8.270 -0.575 0.000 0.443 10 Y N 5.602 125.836 120.300 -0.109 0.000 2.421 10 Y HA 0.240 nan 4.550 nan 0.000 0.339 10 Y C -0.679 175.025 175.900 -0.327 0.000 0.996 10 Y CA -0.733 57.286 58.100 -0.136 0.000 1.046 10 Y CB 2.650 41.100 38.460 -0.015 0.000 1.226 10 Y HN 0.598 8.817 8.280 -0.102 0.000 0.445 11 S N 4.184 119.839 115.700 -0.075 0.000 3.581 11 S HA -0.314 nan 4.470 nan 0.000 0.354 11 S C 0.288 174.762 174.600 -0.210 0.000 1.059 11 S CA 1.548 59.660 58.200 -0.146 0.000 1.060 11 S CB -1.137 61.917 63.200 -0.242 0.000 0.908 11 S HN 0.976 9.302 8.310 0.026 0.000 0.475 12 G N -4.347 104.353 108.800 -0.167 0.000 2.162 12 G HA2 -0.450 nan 3.960 nan 0.000 0.260 12 G HA3 -0.450 nan 3.960 nan 0.000 0.260 12 G C -1.692 173.092 174.900 -0.192 0.000 0.976 12 G CA 0.279 45.286 45.100 -0.155 0.000 0.655 12 G HN -0.127 8.066 8.290 -0.138 0.014 0.533 13 V N 1.295 121.048 119.914 -0.267 0.000 2.417 13 V HA 0.161 nan 4.120 nan 0.000 0.291 13 V C -0.977 175.027 176.094 -0.150 0.000 1.024 13 V CA -1.141 61.005 62.300 -0.257 0.000 0.861 13 V CB 1.643 33.188 31.823 -0.463 0.000 0.985 13 V HN -0.250 7.561 8.190 -0.308 0.194 0.436 14 D N 6.748 127.080 120.400 -0.113 0.000 2.264 14 D HA 0.557 nan 4.640 nan 0.000 0.250 14 D C -1.058 175.208 176.300 -0.057 0.000 1.113 14 D CA 0.564 54.507 54.000 -0.096 0.000 0.871 14 D CB 0.915 41.642 40.800 -0.121 0.000 1.167 14 D HN 0.211 8.509 8.370 -0.120 0.000 0.447 15 V N -2.854 117.048 119.914 -0.020 0.000 3.160 15 V HA 0.946 nan 4.120 nan 0.000 0.310 15 V C -1.936 174.110 176.094 -0.079 0.000 1.181 15 V CA -2.295 60.046 62.300 0.068 0.000 1.047 15 V CB 3.850 35.895 31.823 0.370 0.000 1.068 15 V HN 0.614 8.789 8.190 -0.026 0.000 0.441 16 Y N -0.936 119.489 120.300 0.209 0.000 2.331 16 Y HA 0.540 nan 4.550 nan 0.000 0.338 16 Y C -1.547 174.415 175.900 0.102 0.000 0.992 16 Y CA -1.565 56.589 58.100 0.089 0.000 1.121 16 Y CB 2.117 40.548 38.460 -0.048 0.000 1.184 16 Y HN 0.818 9.152 8.280 0.268 0.107 0.469 17 E N 4.055 124.401 120.200 0.243 0.000 2.145 17 E HA 0.564 nan 4.350 nan 0.000 0.270 17 E C -1.989 174.635 176.600 0.040 0.000 0.906 17 E CA -2.386 54.122 56.400 0.180 0.000 0.761 17 E CB 3.361 33.212 29.700 0.252 0.000 1.116 17 E HN 0.819 9.223 8.360 0.258 0.111 0.408 18 F N 8.308 128.169 119.950 -0.148 0.000 2.415 18 F HA 0.628 nan 4.527 nan 0.000 0.348 18 F C -1.841 173.837 175.800 -0.203 0.000 1.119 18 F CA -1.917 55.946 58.000 -0.228 0.000 1.069 18 F CB 2.520 41.386 39.000 -0.223 0.000 1.124 18 F HN 0.880 9.179 8.300 0.179 0.109 0.472 19 I N 8.036 128.134 120.570 -0.787 0.000 2.291 19 I HA 0.214 nan 4.170 nan 0.000 0.292 19 I C -0.979 174.681 176.117 -0.762 0.000 1.064 19 I CA -1.100 59.827 61.300 -0.622 0.000 1.269 19 I CB -1.514 36.184 38.000 -0.504 0.000 1.418 19 I HN 0.398 8.092 8.210 -0.861 0.000 0.485 20 H N 8.978 127.698 119.070 -0.584 0.000 2.595 20 H HA 0.253 nan 4.556 nan 0.000 0.346 20 H C 1.111 176.290 175.328 -0.248 0.000 1.181 20 H CA -1.648 54.155 56.048 -0.409 0.000 1.242 20 H CB 3.088 32.742 29.762 -0.180 0.000 1.652 20 H HN 0.111 8.150 8.280 -0.247 0.093 0.548 21 S N 3.131 118.507 115.700 -0.541 0.000 2.368 21 S HA -0.255 nan 4.470 nan 0.000 0.225 21 S C 1.247 175.750 174.600 -0.161 0.000 1.030 21 S CA 2.639 60.645 58.200 -0.324 0.000 0.999 21 S CB 0.249 63.236 63.200 -0.354 0.000 0.844 21 S HN 0.530 8.191 8.310 -1.082 0.000 0.459 22 T N -4.406 110.110 114.554 -0.063 0.000 3.007 22 T HA 0.065 nan 4.350 nan 0.000 0.270 22 T C 0.042 174.725 174.700 -0.029 0.000 1.107 22 T CA 0.151 62.251 62.100 -0.001 0.000 1.118 22 T CB 0.081 68.992 68.868 0.072 0.000 0.889 22 T HN -0.117 8.100 8.240 -0.039 0.000 0.506 23 G N 0.113 108.889 108.800 -0.041 0.000 2.362 23 G HA2 -0.070 nan 3.960 nan 0.000 0.288 23 G HA3 -0.070 nan 3.960 nan 0.000 0.288 23 G C -2.318 172.500 174.900 -0.136 0.000 1.305 23 G CA -0.584 44.453 45.100 -0.105 0.000 0.910 23 G HN -0.650 7.450 8.290 -0.017 0.180 0.518 24 S N 0.083 115.651 115.700 -0.219 0.000 2.585 24 S HA 0.580 nan 4.470 nan 0.000 0.277 24 S C -0.523 173.871 174.600 -0.344 0.000 1.241 24 S CA -0.462 57.604 58.200 -0.223 0.000 1.041 24 S CB 1.270 64.366 63.200 -0.173 0.000 0.987 24 S HN 0.059 8.224 8.310 -0.241 0.000 0.512 25 I N 2.956 123.469 120.570 -0.096 0.000 2.433 25 I HA 0.234 nan 4.170 nan 0.000 0.292 25 I C -1.512 174.696 176.117 0.151 0.000 1.001 25 I CA -0.686 60.625 61.300 0.018 0.000 1.119 25 I CB 2.820 40.855 38.000 0.059 0.000 1.289 25 I HN 0.795 8.905 8.210 0.019 0.112 0.438 26 M N 6.270 126.047 119.600 0.294 0.000 2.508 26 M HA 0.664 nan 4.480 nan 0.000 0.327 26 M C -2.117 174.392 176.300 0.348 0.000 1.160 26 M CA -0.948 54.550 55.300 0.330 0.000 0.980 26 M CB 3.287 36.180 32.600 0.488 0.000 1.693 26 M HN 0.002 8.607 8.290 0.525 0.000 0.452 27 K N 0.751 121.415 120.400 0.439 0.000 2.397 27 K HA 0.580 nan 4.320 nan 0.000 0.253 27 K C -1.485 175.416 176.600 0.501 0.000 0.932 27 K CA -1.357 55.232 56.287 0.504 0.000 0.795 27 K CB 3.638 36.384 32.500 0.411 0.000 1.159 27 K HN 0.624 9.118 8.250 0.407 0.000 0.424 28 R N 5.772 126.568 120.500 0.493 0.000 2.491 28 R HA 0.001 nan 4.340 nan 0.000 0.283 28 R C 0.889 177.316 176.300 0.213 0.000 1.072 28 R CA 0.949 57.201 56.100 0.253 0.000 1.048 28 R CB 0.625 30.980 30.300 0.092 0.000 0.983 28 R HN 0.726 9.370 8.270 0.623 0.000 0.450 29 K N 6.444 126.892 120.400 0.081 0.000 2.103 29 K HA -0.251 nan 4.320 nan 0.000 0.204 29 K C 1.531 178.188 176.600 0.095 0.000 1.052 29 K CA 2.824 59.157 56.287 0.077 0.000 0.945 29 K CB -0.059 32.386 32.500 -0.090 0.000 0.722 29 K HN 0.429 8.687 8.250 0.013 0.000 0.443 30 K N -1.486 118.932 120.400 0.031 0.000 2.148 30 K HA -0.203 nan 4.320 nan 0.000 0.204 30 K C 0.179 176.800 176.600 0.035 0.000 1.050 30 K CA 2.486 58.777 56.287 0.007 0.000 0.942 30 K CB -0.134 32.331 32.500 -0.058 0.000 0.724 30 K HN 0.292 8.542 8.250 -0.000 0.000 0.446 31 D N -5.619 114.823 120.400 0.070 0.000 2.516 31 D HA 0.021 nan 4.640 nan 0.000 0.241 31 D C -0.897 175.612 176.300 0.347 0.000 1.246 31 D CA -1.139 52.946 54.000 0.141 0.000 0.808 31 D CB 0.251 41.019 40.800 -0.054 0.000 1.147 31 D HN -0.623 7.795 8.370 0.080 0.000 0.527 32 D N -2.890 117.710 120.400 0.334 0.000 3.079 32 D HA -0.397 nan 4.640 nan 0.000 0.214 32 D C -0.275 176.311 176.300 0.478 0.000 1.145 32 D CA 1.925 56.152 54.000 0.377 0.000 0.958 32 D CB -1.082 39.891 40.800 0.288 0.000 1.117 32 D HN -0.226 8.305 8.370 0.269 0.000 0.416 33 W N -2.971 118.460 121.300 0.219 0.000 2.137 33 W HA -0.158 nan 4.660 nan 0.000 0.344 33 W C -0.456 176.317 176.519 0.423 0.000 1.286 33 W CA 0.492 58.004 57.345 0.279 0.000 1.240 33 W CB 0.395 30.027 29.460 0.287 0.000 1.141 33 W HN -0.586 8.241 8.180 0.674 -0.242 0.579 34 V N 0.380 120.576 119.914 0.470 0.000 2.769 34 V HA 0.351 nan 4.120 nan 0.000 0.312 34 V C -1.416 174.601 176.094 -0.129 0.000 1.061 34 V CA -2.272 60.186 62.300 0.263 0.000 0.931 34 V CB 3.004 34.950 31.823 0.205 0.000 1.010 34 V HN 0.824 9.186 8.190 0.287 0.000 0.433 35 N N 4.193 122.423 118.700 -0.784 0.000 2.399 35 N HA 0.030 nan 4.740 nan 0.000 0.259 35 N C 0.524 175.637 175.510 -0.661 0.000 1.160 35 N CA -0.427 51.791 53.050 -1.387 0.000 0.946 35 N CB 0.863 38.078 38.487 -2.120 0.000 1.156 35 N HN -0.133 7.878 8.380 -0.616 0.000 0.489 36 A N 7.485 130.039 122.820 -0.443 0.000 2.015 36 A HA -0.166 nan 4.320 nan 0.000 0.219 36 A C 1.609 179.067 177.584 -0.211 0.000 1.163 36 A CA 2.864 54.768 52.037 -0.221 0.000 0.646 36 A CB -0.145 18.774 19.000 -0.136 0.000 0.806 36 A HN 0.896 8.773 8.150 -0.454 0.000 0.448 37 T N 1.309 115.674 114.554 -0.315 0.000 2.746 37 T HA -0.358 nan 4.350 nan 0.000 0.267 37 T C 1.930 176.567 174.700 -0.105 0.000 1.039 37 T CA 5.208 67.181 62.100 -0.211 0.000 1.142 37 T CB -0.722 67.999 68.868 -0.246 0.000 0.866 37 T HN -0.295 7.794 8.240 -0.451 -0.119 0.444 38 H N 1.809 120.740 119.070 -0.232 0.000 2.387 38 H HA -0.264 nan 4.556 nan 0.000 0.299 38 H C 2.313 177.543 175.328 -0.162 0.000 1.090 38 H CA 2.221 58.154 56.048 -0.192 0.000 1.332 38 H CB -0.157 29.471 29.762 -0.224 0.000 1.386 38 H HN -0.726 7.454 8.280 -0.496 -0.197 0.516 39 I N -0.390 120.162 120.570 -0.029 0.000 2.286 39 I HA -0.509 nan 4.170 nan 0.000 0.248 39 I C 1.552 177.624 176.117 -0.076 0.000 1.115 39 I CA 3.957 65.231 61.300 -0.044 0.000 1.392 39 I CB -0.110 37.903 38.000 0.022 0.000 1.065 39 I HN -0.616 7.450 8.210 -0.073 0.100 0.418 40 L N -1.563 119.616 121.223 -0.073 0.000 2.109 40 L HA -0.387 nan 4.340 nan 0.000 0.207 40 L C 1.848 178.654 176.870 -0.107 0.000 1.086 40 L CA 2.964 57.750 54.840 -0.090 0.000 0.760 40 L CB -0.641 41.394 42.059 -0.039 0.000 0.910 40 L HN -0.364 7.738 8.230 -0.067 0.087 0.437 41 K N -1.285 119.077 120.400 -0.064 0.000 2.097 41 K HA -0.312 nan 4.320 nan 0.000 0.206 41 K C 2.819 179.366 176.600 -0.088 0.000 1.049 41 K CA 3.255 59.510 56.287 -0.053 0.000 0.933 41 K CB -0.299 32.187 32.500 -0.023 0.000 0.717 41 K HN 0.237 8.461 8.250 -0.044 0.000 0.442 42 A N -0.320 122.429 122.820 -0.118 0.000 1.969 42 A HA -0.102 nan 4.320 nan 0.000 0.218 42 A C 1.101 178.589 177.584 -0.159 0.000 1.169 42 A CA 2.532 54.488 52.037 -0.135 0.000 0.635 42 A CB -0.826 17.972 19.000 -0.337 0.000 0.810 42 A HN -0.196 7.791 8.150 -0.115 0.094 0.445 43 A N -3.724 118.906 122.820 -0.318 0.000 2.235 43 A HA -0.005 nan 4.320 nan 0.000 0.208 43 A C -0.831 176.347 177.584 -0.675 0.000 1.172 43 A CA -0.184 51.513 52.037 -0.567 0.000 0.786 43 A CB -0.109 18.318 19.000 -0.955 0.000 0.804 43 A HN -0.616 7.229 8.150 -0.307 0.121 0.479 44 N N -5.913 112.578 118.700 -0.348 0.000 2.776 44 N HA -0.347 nan 4.740 nan 0.000 0.250 44 N C -0.582 174.910 175.510 -0.030 0.000 1.112 44 N CA 1.063 54.018 53.050 -0.158 0.000 0.733 44 N CB -1.235 37.192 38.487 -0.100 0.000 1.097 44 N HN -0.359 7.654 8.380 -0.251 0.216 0.558 45 F N -0.507 119.407 119.950 -0.060 0.000 2.396 45 F HA 0.086 nan 4.527 nan 0.000 0.343 45 F C -0.327 175.434 175.800 -0.066 0.000 1.104 45 F CA -1.598 56.353 58.000 -0.081 0.000 1.161 45 F CB 0.340 39.250 39.000 -0.151 0.000 1.146 45 F HN -0.822 7.334 8.300 -0.195 0.027 0.522 46 A N 3.944 126.856 122.820 0.153 0.000 2.346 46 A HA 0.019 nan 4.320 nan 0.000 0.252 46 A C 0.791 178.392 177.584 0.028 0.000 1.089 46 A CA -0.164 51.909 52.037 0.060 0.000 0.797 46 A CB 1.161 20.180 19.000 0.032 0.000 1.047 46 A HN 0.290 8.538 8.150 0.163 0.000 0.494 47 K N 1.852 122.259 120.400 0.012 0.000 2.034 47 K HA -0.371 nan 4.320 nan 0.000 0.214 47 K C 1.841 178.427 176.600 -0.022 0.000 1.051 47 K CA 3.454 59.739 56.287 -0.003 0.000 0.931 47 K CB -0.389 32.111 32.500 -0.000 0.000 0.715 47 K HN 0.558 8.817 8.250 0.014 0.000 0.446 48 A N -2.815 119.990 122.820 -0.026 0.000 1.940 48 A HA -0.206 nan 4.320 nan 0.000 0.219 48 A C 2.173 179.715 177.584 -0.070 0.000 1.176 48 A CA 2.906 54.919 52.037 -0.040 0.000 0.631 48 A CB -1.057 17.922 19.000 -0.034 0.000 0.814 48 A HN 0.306 8.446 8.150 -0.017 0.000 0.446 49 K N -1.470 118.875 120.400 -0.093 0.000 2.062 49 K HA -0.277 nan 4.320 nan 0.000 0.205 49 K C 2.274 178.759 176.600 -0.192 0.000 1.051 49 K CA 2.793 58.974 56.287 -0.177 0.000 0.941 49 K CB -0.252 32.089 32.500 -0.265 0.000 0.719 49 K HN -0.635 7.567 8.250 -0.068 0.007 0.440 50 R N -1.460 118.974 120.500 -0.110 0.000 2.083 50 R HA -0.382 nan 4.340 nan 0.000 0.237 50 R C 2.455 178.698 176.300 -0.094 0.000 1.137 50 R CA 3.828 59.878 56.100 -0.084 0.000 0.951 50 R CB -0.246 30.041 30.300 -0.022 0.000 0.851 50 R HN 0.279 8.512 8.270 -0.061 0.000 0.434 51 T N 2.055 116.565 114.554 -0.074 0.000 2.684 51 T HA -0.308 nan 4.350 nan 0.000 0.267 51 T C 2.196 176.851 174.700 -0.075 0.000 1.036 51 T CA 4.821 66.882 62.100 -0.065 0.000 1.148 51 T CB -0.948 67.893 68.868 -0.046 0.000 0.863 51 T HN 0.238 8.441 8.240 -0.062 0.000 0.436 52 R N 1.201 121.648 120.500 -0.088 0.000 2.083 52 R HA -0.344 nan 4.340 nan 0.000 0.237 52 R C 2.412 178.659 176.300 -0.088 0.000 1.137 52 R CA 3.610 59.658 56.100 -0.085 0.000 0.951 52 R CB -0.212 30.029 30.300 -0.099 0.000 0.851 52 R HN -0.539 7.602 8.270 -0.095 0.072 0.434 53 I N -0.375 120.119 120.570 -0.126 0.000 2.252 53 I HA -0.476 nan 4.170 nan 0.000 0.245 53 I C 1.894 177.971 176.117 -0.066 0.000 1.102 53 I CA 3.938 65.174 61.300 -0.106 0.000 1.385 53 I CB -0.175 37.691 38.000 -0.223 0.000 1.064 53 I HN 0.114 8.226 8.210 -0.163 0.000 0.414 54 L N -0.270 120.901 121.223 -0.085 0.000 1.994 54 L HA -0.537 nan 4.340 nan 0.000 0.208 54 L C 2.111 178.928 176.870 -0.089 0.000 1.071 54 L CA 3.863 58.650 54.840 -0.089 0.000 0.745 54 L CB -0.564 41.435 42.059 -0.100 0.000 0.892 54 L HN 0.240 8.410 8.230 -0.099 0.000 0.431 55 E N -1.802 118.354 120.200 -0.074 0.000 2.265 55 E HA -0.315 nan 4.350 nan 0.000 0.196 55 E C 1.824 178.398 176.600 -0.044 0.000 0.996 55 E CA 2.744 59.107 56.400 -0.061 0.000 0.832 55 E CB -0.111 29.562 29.700 -0.045 0.000 0.756 55 E HN 0.082 8.399 8.360 -0.072 0.000 0.491 56 K N -2.473 117.906 120.400 -0.034 0.000 2.262 56 K HA 0.153 nan 4.320 nan 0.000 0.200 56 K C 2.021 178.620 176.600 -0.002 0.000 1.058 56 K CA 1.189 57.467 56.287 -0.015 0.000 0.974 56 K CB 0.573 33.067 32.500 -0.010 0.000 0.910 56 K HN -0.428 7.653 8.250 -0.040 0.145 0.484 57 E N -1.576 118.631 120.200 0.012 0.000 2.276 57 E HA 0.039 nan 4.350 nan 0.000 0.193 57 E C 2.748 179.356 176.600 0.012 0.000 0.983 57 E CA 1.837 58.259 56.400 0.037 0.000 0.861 57 E CB 0.494 30.265 29.700 0.118 0.000 0.817 57 E HN 0.373 8.621 8.360 0.005 0.115 0.485 58 V N 0.285 120.182 119.914 -0.028 0.000 3.151 58 V HA 0.035 nan 4.120 nan 0.000 0.241 58 V C 1.501 177.514 176.094 -0.135 0.000 1.173 58 V CA 2.571 64.834 62.300 -0.062 0.000 1.154 58 V CB 0.556 32.331 31.823 -0.080 0.000 0.898 58 V HN -0.206 7.958 8.190 -0.042 0.000 0.473 59 L N -1.184 119.917 121.223 -0.203 0.000 2.362 59 L HA -0.301 nan 4.340 nan 0.000 0.219 59 L C 0.292 177.161 176.870 -0.002 0.000 1.134 59 L CA 2.566 57.215 54.840 -0.318 0.000 0.807 59 L CB -0.432 41.495 42.059 -0.219 0.000 0.927 59 L HN -0.083 8.057 8.230 -0.150 0.000 0.447 60 K N -6.376 114.038 120.400 0.023 0.000 2.444 60 K HA -0.065 nan 4.320 nan 0.000 0.193 60 K C 0.417 177.069 176.600 0.087 0.000 1.024 60 K CA -0.173 56.154 56.287 0.065 0.000 1.077 60 K CB -0.364 32.154 32.500 0.031 0.000 0.833 60 K HN -0.369 7.837 8.250 -0.013 0.037 0.517 61 E N 0.529 120.800 120.200 0.118 0.000 2.239 61 E HA 0.245 nan 4.350 nan 0.000 0.261 61 E C -0.601 176.113 176.600 0.191 0.000 1.016 61 E CA -1.397 55.065 56.400 0.103 0.000 0.882 61 E CB 2.480 32.206 29.700 0.045 0.000 1.190 61 E HN -0.432 7.784 8.360 0.108 0.209 0.415 62 T N 3.786 118.380 114.554 0.066 0.000 2.902 62 T HA -0.020 nan 4.350 nan 0.000 0.301 62 T C -1.376 173.354 174.700 0.050 0.000 1.012 62 T CA 1.631 63.749 62.100 0.029 0.000 1.151 62 T CB -0.344 68.511 68.868 -0.022 0.000 0.946 62 T HN 0.194 8.443 8.240 0.016 0.000 0.542 63 H N 2.798 121.941 119.070 0.122 0.000 2.917 63 H HA 0.358 nan 4.556 nan 0.000 0.299 63 H C -2.403 173.159 175.328 0.391 0.000 1.418 63 H CA -1.351 54.821 56.048 0.207 0.000 1.138 63 H CB 2.336 32.159 29.762 0.102 0.000 1.830 63 H HN -0.241 7.939 8.280 -0.167 0.000 0.514 64 E N 0.209 120.734 120.200 0.542 0.000 2.260 64 E HA 0.252 nan 4.350 nan 0.000 0.266 64 E C -1.707 175.156 176.600 0.438 0.000 0.887 64 E CA -1.135 55.494 56.400 0.381 0.000 0.777 64 E CB 3.380 33.280 29.700 0.334 0.000 1.205 64 E HN 0.298 9.057 8.360 0.664 0.000 0.414 65 K N 5.952 126.564 120.400 0.353 0.000 2.250 65 K HA 0.256 nan 4.320 nan 0.000 0.280 65 K C -0.797 175.932 176.600 0.214 0.000 1.098 65 K CA -0.380 56.072 56.287 0.275 0.000 0.916 65 K CB 0.487 33.121 32.500 0.224 0.000 1.209 65 K HN 0.440 8.861 8.250 0.286 0.000 0.461 66 V N 8.459 128.521 119.914 0.247 0.000 2.284 66 V HA 0.079 nan 4.120 nan 0.000 0.260 66 V C -0.611 175.590 176.094 0.177 0.000 1.084 66 V CA -0.132 62.299 62.300 0.217 0.000 0.894 66 V CB -0.714 31.267 31.823 0.263 0.000 1.119 66 V HN 0.604 8.981 8.190 0.312 0.000 0.484 67 Q N 7.050 126.938 119.800 0.147 0.000 2.171 67 Q HA 0.197 nan 4.340 nan 0.000 0.218 67 Q C 0.335 176.418 176.000 0.138 0.000 0.822 67 Q CA 0.474 56.353 55.803 0.127 0.000 0.987 67 Q CB 0.101 28.898 28.738 0.098 0.000 1.144 67 Q HN 0.328 8.682 8.270 0.140 0.000 0.494 68 G N -0.371 108.519 108.800 0.150 0.000 2.724 68 G HA2 0.052 nan 3.960 nan 0.000 0.205 68 G HA3 0.052 nan 3.960 nan 0.000 0.205 68 G C -0.333 174.680 174.900 0.189 0.000 1.112 68 G CA -0.677 44.511 45.100 0.146 0.000 0.793 68 G HN -0.125 8.196 8.290 0.157 0.063 0.526 69 G N 0.957 109.889 108.800 0.220 0.000 2.690 69 G HA2 -0.125 nan 3.960 nan 0.000 0.294 69 G HA3 -0.125 nan 3.960 nan 0.000 0.294 69 G C -1.133 173.946 174.900 0.298 0.000 0.793 69 G CA -0.753 44.505 45.100 0.264 0.000 1.818 69 G HN -0.436 7.984 8.290 0.217 0.000 0.515 70 F N 6.729 126.767 119.950 0.147 0.000 2.629 70 F HA -0.509 nan 4.527 nan 0.000 0.369 70 F C -1.127 174.772 175.800 0.164 0.000 1.125 70 F CA 1.098 59.178 58.000 0.133 0.000 1.330 70 F CB 0.682 39.738 39.000 0.093 0.000 1.071 70 F HN -0.493 8.021 8.300 0.389 0.019 0.595 71 G N 5.199 113.413 108.800 -0.977 0.000 2.331 71 G HA2 -0.247 nan 3.960 nan 0.000 0.479 71 G HA3 -0.247 nan 3.960 nan 0.000 0.479 71 G C -0.848 173.856 174.900 -0.327 0.000 1.262 71 G CA -0.638 43.944 45.100 -0.864 0.000 1.029 71 G HN -0.535 7.591 8.290 -0.667 -0.236 0.487 72 K N -0.340 119.894 120.400 -0.277 0.000 2.442 72 K HA -0.150 nan 4.320 nan 0.000 0.198 72 K C 0.633 177.221 176.600 -0.020 0.000 1.042 72 K CA 2.154 58.334 56.287 -0.178 0.000 0.958 72 K CB -0.101 32.215 32.500 -0.307 0.000 0.766 72 K HN 0.406 8.456 8.250 -0.333 0.000 0.474 73 Y N -0.892 119.337 120.300 -0.118 0.000 2.373 73 Y HA -0.305 nan 4.550 nan 0.000 0.293 73 Y C -0.628 175.443 175.900 0.285 0.000 1.129 73 Y CA 0.995 59.184 58.100 0.149 0.000 1.226 73 Y CB 0.258 38.800 38.460 0.137 0.000 1.000 73 Y HN -0.243 7.956 8.280 -0.002 0.080 0.549 74 Q N -1.927 117.944 119.800 0.118 0.000 2.369 74 Q HA -0.383 nan 4.340 nan 0.000 0.295 74 Q C -0.107 175.856 176.000 -0.061 0.000 1.075 74 Q CA 1.948 57.801 55.803 0.084 0.000 0.941 74 Q CB 0.427 29.211 28.738 0.075 0.000 1.260 74 Q HN -0.875 7.336 8.270 0.111 0.126 0.417 75 G N -0.493 108.284 108.800 -0.037 0.000 2.362 75 G HA2 -0.122 nan 3.960 nan 0.000 0.288 75 G HA3 -0.122 nan 3.960 nan 0.000 0.288 75 G C -2.628 172.207 174.900 -0.109 0.000 1.305 75 G CA -0.266 44.714 45.100 -0.200 0.000 0.910 75 G HN 0.192 8.426 8.290 0.085 0.107 0.518 76 T N 2.647 117.080 114.554 -0.201 0.000 2.753 76 T HA 0.617 nan 4.350 nan 0.000 0.297 76 T C -0.773 173.863 174.700 -0.107 0.000 0.981 76 T CA 0.584 62.662 62.100 -0.037 0.000 0.956 76 T CB 0.161 68.990 68.868 -0.065 0.000 0.936 76 T HN -0.218 7.851 8.240 -0.285 0.000 0.463 77 W N 6.669 128.020 121.300 0.084 0.000 2.376 77 W HA 0.514 nan 4.660 nan 0.000 0.322 77 W C -1.023 175.630 176.519 0.223 0.000 1.160 77 W CA -0.463 56.983 57.345 0.169 0.000 1.218 77 W CB 1.055 30.675 29.460 0.268 0.000 1.205 77 W HN 0.858 9.377 8.180 0.565 0.000 0.559 78 V N -3.871 116.162 119.914 0.199 0.000 3.078 78 V HA 0.660 nan 4.120 nan 0.000 0.311 78 V C -2.698 172.921 176.094 -0.792 0.000 1.138 78 V CA -4.108 58.001 62.300 -0.318 0.000 1.007 78 V CB 1.906 33.617 31.823 -0.188 0.000 1.045 78 V HN 0.827 9.149 8.190 0.220 0.000 0.432 79 P HA 0.124 nan 4.420 nan 0.000 0.269 79 P C -0.417 176.606 177.300 -0.462 0.000 1.217 79 P CA 0.236 62.659 63.100 -1.128 0.000 0.783 79 P CB 0.439 31.714 31.700 -0.708 0.000 0.898 80 L N 1.653 122.729 121.223 -0.245 0.000 2.012 80 L HA -0.454 nan 4.340 nan 0.000 0.210 80 L C 0.793 177.527 176.870 -0.227 0.000 1.073 80 L CA 3.863 58.615 54.840 -0.147 0.000 0.748 80 L CB -0.314 41.728 42.059 -0.028 0.000 0.891 80 L HN 0.728 8.842 8.230 -0.192 0.000 0.431 81 N N -1.259 117.331 118.700 -0.182 0.000 2.166 81 N HA -0.332 nan 4.740 nan 0.000 0.186 81 N C 2.000 177.399 175.510 -0.184 0.000 1.019 81 N CA 3.024 55.972 53.050 -0.169 0.000 0.856 81 N CB -1.421 36.997 38.487 -0.115 0.000 0.993 81 N HN 0.092 8.378 8.380 -0.157 0.000 0.426 82 I N 0.560 121.014 120.570 -0.194 0.000 2.315 82 I HA -0.338 nan 4.170 nan 0.000 0.248 82 I C 1.301 177.330 176.117 -0.147 0.000 1.117 82 I CA 2.920 64.124 61.300 -0.161 0.000 1.404 82 I CB -0.435 37.460 38.000 -0.176 0.000 1.071 82 I HN -0.893 7.174 8.210 -0.224 0.009 0.419 83 A N 0.043 122.750 122.820 -0.189 0.000 1.930 83 A HA -0.330 nan 4.320 nan 0.000 0.217 83 A C 1.799 179.245 177.584 -0.230 0.000 1.175 83 A CA 3.424 55.370 52.037 -0.151 0.000 0.627 83 A CB -0.890 18.038 19.000 -0.120 0.000 0.815 83 A HN 0.086 8.022 8.150 -0.227 0.078 0.443 84 K N -1.464 118.677 120.400 -0.432 0.000 2.026 84 K HA -0.430 nan 4.320 nan 0.000 0.208 84 K C 2.518 179.074 176.600 -0.073 0.000 1.048 84 K CA 3.718 59.791 56.287 -0.357 0.000 0.929 84 K CB -0.227 32.091 32.500 -0.302 0.000 0.713 84 K HN -0.063 7.931 8.250 -0.426 0.000 0.439 85 Q N -0.917 118.817 119.800 -0.109 0.000 2.030 85 Q HA -0.340 nan 4.340 nan 0.000 0.204 85 Q C 2.466 178.451 176.000 -0.026 0.000 0.986 85 Q CA 3.011 58.765 55.803 -0.081 0.000 0.843 85 Q CB -0.137 28.549 28.738 -0.086 0.000 0.904 85 Q HN -0.461 7.722 8.270 -0.145 0.000 0.420 86 L N -0.915 120.322 121.223 0.024 0.000 2.042 86 L HA -0.389 nan 4.340 nan 0.000 0.210 86 L C 1.597 178.601 176.870 0.222 0.000 1.076 86 L CA 3.090 58.014 54.840 0.140 0.000 0.749 86 L CB -0.480 41.673 42.059 0.157 0.000 0.893 86 L HN -0.297 7.927 8.230 -0.009 0.000 0.432 87 A N -2.165 120.790 122.820 0.225 0.000 1.933 87 A HA -0.361 nan 4.320 nan 0.000 0.218 87 A C 2.079 179.822 177.584 0.265 0.000 1.175 87 A CA 3.197 55.416 52.037 0.303 0.000 0.628 87 A CB -0.945 18.352 19.000 0.495 0.000 0.814 87 A HN 0.240 8.495 8.150 0.176 0.000 0.444 88 E N -1.379 118.933 120.200 0.188 0.000 2.047 88 E HA -0.352 nan 4.350 nan 0.000 0.191 88 E C 2.864 179.439 176.600 -0.041 0.000 0.987 88 E CA 3.069 59.504 56.400 0.059 0.000 0.799 88 E CB -0.129 29.512 29.700 -0.098 0.000 0.752 88 E HN -0.213 8.144 8.360 0.162 0.100 0.449 89 K N 0.626 120.935 120.400 -0.151 0.000 2.044 89 K HA -0.259 nan 4.320 nan 0.000 0.210 89 K C 1.663 177.981 176.600 -0.470 0.000 1.049 89 K CA 2.923 58.974 56.287 -0.393 0.000 0.927 89 K CB 0.114 32.227 32.500 -0.645 0.000 0.713 89 K HN -0.169 8.015 8.250 -0.111 0.000 0.443 90 F N -2.556 117.445 119.950 0.084 0.000 2.701 90 F HA 0.159 nan 4.527 nan 0.000 0.295 90 F C -1.053 174.764 175.800 0.028 0.000 1.165 90 F CA -0.922 57.132 58.000 0.089 0.000 1.399 90 F CB -0.651 38.421 39.000 0.119 0.000 0.996 90 F HN -0.535 7.734 8.300 -0.051 0.000 0.513 91 S N -0.992 114.775 115.700 0.111 0.000 3.477 91 S HA -0.409 nan 4.470 nan 0.000 0.371 91 S C 0.250 174.906 174.600 0.092 0.000 0.965 91 S CA 0.772 59.028 58.200 0.093 0.000 1.239 91 S CB -1.165 62.077 63.200 0.070 0.000 0.918 91 S HN -0.233 7.882 8.310 0.044 0.221 0.498 92 V N -9.103 110.878 119.914 0.112 0.000 3.337 92 V HA 0.301 nan 4.120 nan 0.000 0.307 92 V C 0.173 176.294 176.094 0.045 0.000 1.505 92 V CA -0.879 61.449 62.300 0.047 0.000 1.072 92 V CB -0.132 31.672 31.823 -0.032 0.000 0.929 92 V HN 0.416 8.596 8.190 0.157 0.104 0.455 93 Y N 3.195 123.529 120.300 0.057 0.000 2.165 93 Y HA -0.521 nan 4.550 nan 0.000 0.286 93 Y C 0.437 176.361 175.900 0.041 0.000 1.155 93 Y CA 5.143 63.314 58.100 0.117 0.000 1.164 93 Y CB -0.051 38.480 38.460 0.119 0.000 0.978 93 Y HN -0.658 7.783 8.280 0.268 0.000 0.513 94 D N -3.262 117.198 120.400 0.101 0.000 2.219 94 D HA -0.237 nan 4.640 nan 0.000 0.205 94 D C 1.198 177.451 176.300 -0.079 0.000 0.970 94 D CA 2.689 56.704 54.000 0.026 0.000 0.851 94 D CB -0.814 40.048 40.800 0.104 0.000 0.943 94 D HN 0.227 8.717 8.370 0.200 0.000 0.488 95 Q N -2.083 117.674 119.800 -0.072 0.000 2.123 95 Q HA -0.139 nan 4.340 nan 0.000 0.199 95 Q C 1.522 177.385 176.000 -0.227 0.000 0.966 95 Q CA 2.414 58.199 55.803 -0.029 0.000 0.845 95 Q CB 0.565 29.355 28.738 0.086 0.000 0.907 95 Q HN -0.546 7.590 8.270 -0.037 0.111 0.439 96 L N -4.078 116.827 121.223 -0.529 0.000 2.567 96 L HA 0.188 nan 4.340 nan 0.000 0.225 96 L C 0.955 177.056 176.870 -1.281 0.000 1.119 96 L CA 0.202 54.407 54.840 -1.058 0.000 0.871 96 L CB -0.181 41.176 42.059 -1.170 0.000 1.036 96 L HN -0.204 7.682 8.230 -0.432 0.085 0.459 97 K N 1.387 121.274 120.400 -0.855 0.000 2.077 97 K HA -0.296 nan 4.320 nan 0.000 0.213 97 K C -1.149 175.197 176.600 -0.425 0.000 1.051 97 K CA 5.583 61.509 56.287 -0.602 0.000 0.929 97 K CB -2.001 30.290 32.500 -0.348 0.000 0.715 97 K HN 0.000 7.805 8.250 -0.659 0.050 0.451 98 P HA -0.274 nan 4.420 nan 0.000 0.216 98 P C 1.618 178.764 177.300 -0.256 0.000 1.154 98 P CA 2.779 65.736 63.100 -0.239 0.000 0.865 98 P CB -0.474 31.131 31.700 -0.159 0.000 0.789 99 L N -2.465 118.378 121.223 -0.634 0.000 2.056 99 L HA -0.296 nan 4.340 nan 0.000 0.207 99 L C 1.925 178.726 176.870 -0.115 0.000 1.078 99 L CA 3.131 57.697 54.840 -0.457 0.000 0.749 99 L CB -0.207 41.413 42.059 -0.731 0.000 0.901 99 L HN -0.585 7.007 8.230 -1.053 0.007 0.433 100 F N -1.694 118.139 119.950 -0.195 0.000 2.095 100 F HA -0.455 nan 4.527 nan 0.000 0.298 100 F C 2.328 178.124 175.800 -0.008 0.000 1.104 100 F CA 1.675 59.620 58.000 -0.092 0.000 1.232 100 F CB -0.865 38.042 39.000 -0.156 0.000 0.987 100 F HN -0.454 7.451 8.300 -0.658 0.000 0.475 101 D N -3.838 116.665 120.400 0.171 0.000 2.323 101 D HA -0.260 nan 4.640 nan 0.000 0.209 101 D C 0.823 177.177 176.300 0.090 0.000 0.973 101 D CA 0.565 54.634 54.000 0.114 0.000 0.874 101 D CB 0.247 41.092 40.800 0.074 0.000 0.930 101 D HN -0.473 7.954 8.370 0.095 0.000 0.521 102 F N 0.000 119.913 119.950 -0.062 0.000 2.286 102 F HA 0.000 nan 4.527 nan 0.000 0.279 102 F CA 0.000 57.925 58.000 -0.125 0.000 1.383 102 F CB 0.000 38.883 39.000 -0.196 0.000 1.145 102 F HN 0.000 8.277 8.300 0.197 0.141 0.574