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 3mv7_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 0.000 176.160 176.117 0.072 0.000 1.063 1 I CA 0.000 61.317 61.300 0.029 0.000 1.566 1 I CB 0.000 38.023 38.000 0.039 0.000 1.214 2 Q N 2.952 122.817 119.800 0.108 0.000 2.274 2 Q HA 0.670 5.026 4.340 0.027 0.000 0.260 2 Q C -0.679 175.439 176.000 0.196 0.000 0.974 2 Q CA -0.479 55.439 55.803 0.191 0.000 0.876 2 Q CB 2.813 31.651 28.738 0.167 0.000 1.297 2 Q HN 0.152 nan 8.270 nan 0.000 0.446 3 R N 0.627 121.297 120.500 0.284 0.000 2.534 3 R HA 0.347 4.704 4.340 0.027 0.000 0.301 3 R C -0.596 175.861 176.300 0.261 0.000 0.961 3 R CA -0.419 55.821 56.100 0.234 0.000 0.871 3 R CB 2.128 32.554 30.300 0.209 0.000 1.170 3 R HN 0.495 nan 8.270 nan 0.000 0.446 4 T N 3.505 118.168 114.554 0.182 0.000 2.897 4 T HA 0.320 4.686 4.350 0.027 0.000 0.294 4 T C -2.302 172.449 174.700 0.084 0.000 1.004 4 T CA -1.888 60.295 62.100 0.138 0.000 1.106 4 T CB 0.774 69.710 68.868 0.113 0.000 0.949 4 T HN 0.236 nan 8.240 nan 0.000 0.520 5 P HA 0.256 nan 4.420 nan 0.000 0.271 5 P C -0.805 176.522 177.300 0.045 0.000 1.216 5 P CA -0.290 62.824 63.100 0.023 0.000 0.771 5 P CB 0.315 31.884 31.700 -0.218 0.000 0.864 6 K N 2.980 123.429 120.400 0.082 0.000 2.218 6 K HA 0.482 4.818 4.320 0.027 0.000 0.276 6 K C -0.084 176.552 176.600 0.060 0.000 1.022 6 K CA -0.247 56.080 56.287 0.067 0.000 0.946 6 K CB 0.445 32.986 32.500 0.070 0.000 1.000 6 K HN 0.411 nan 8.250 nan 0.000 0.468 7 I N 2.279 122.896 120.570 0.079 0.000 2.499 7 I HA 0.174 4.360 4.170 0.027 0.000 0.288 7 I C -0.658 175.562 176.117 0.171 0.000 1.048 7 I CA -0.667 60.697 61.300 0.106 0.000 1.062 7 I CB 1.971 40.011 38.000 0.065 0.000 1.238 7 I HN 0.401 nan 8.210 nan 0.000 0.426 8 Q N 5.183 125.150 119.800 0.278 0.000 2.340 8 Q HA 0.683 5.040 4.340 0.027 0.000 0.268 8 Q C -1.335 174.947 176.000 0.469 0.000 1.031 8 Q CA -0.926 55.093 55.803 0.359 0.000 0.804 8 Q CB 3.535 32.494 28.738 0.367 0.000 1.286 8 Q HN 0.398 nan 8.270 nan 0.000 0.448 9 V N 3.741 123.909 119.914 0.423 0.000 2.444 9 V HA 0.597 4.733 4.120 0.027 0.000 0.294 9 V C -1.070 175.340 176.094 0.527 0.000 1.022 9 V CA -0.702 61.800 62.300 0.337 0.000 0.850 9 V CB 0.362 32.329 31.823 0.240 0.000 0.992 9 V HN 0.762 nan 8.190 nan 0.000 0.426 10 Y N 1.794 122.224 120.300 0.215 0.000 2.677 10 Y HA 0.756 5.320 4.550 0.024 0.000 0.334 10 Y C -0.224 175.749 175.900 0.121 0.000 1.196 10 Y CA -1.107 57.176 58.100 0.306 0.000 1.059 10 Y CB 1.058 39.645 38.460 0.211 0.000 1.315 10 Y HN 0.543 nan 8.280 nan 0.000 0.455 11 S N 1.191 117.114 115.700 0.371 0.000 2.646 11 S HA 0.418 4.905 4.470 0.027 0.000 0.276 11 S C 0.793 175.537 174.600 0.240 0.000 1.222 11 S CA -0.500 57.828 58.200 0.214 0.000 1.014 11 S CB 2.067 65.530 63.200 0.438 0.000 0.991 11 S HN 1.012 nan 8.310 nan 0.000 0.533 12 R N 0.364 120.946 120.500 0.137 0.000 2.066 12 R HA -0.011 4.345 4.340 0.027 0.000 0.232 12 R C -0.100 176.070 176.300 -0.217 0.000 1.131 12 R CA 1.198 57.257 56.100 -0.068 0.000 0.955 12 R CB -0.257 29.926 30.300 -0.194 0.000 0.851 12 R HN 0.845 nan 8.270 nan 0.000 0.432 13 H N -0.821 118.357 119.070 0.179 0.000 2.710 13 H HA 0.357 4.929 4.556 0.028 0.000 0.361 13 H C -2.390 173.042 175.328 0.174 0.000 1.175 13 H CA -2.455 53.677 56.048 0.140 0.000 1.206 13 H CB 1.346 31.169 29.762 0.102 0.000 1.750 13 H HN 0.024 nan 8.280 nan 0.000 0.553 14 P HA 0.019 nan 4.420 nan 0.000 0.260 14 P C -0.785 176.650 177.300 0.226 0.000 1.185 14 P CA 0.103 63.332 63.100 0.216 0.000 0.763 14 P CB 0.122 31.911 31.700 0.147 0.000 0.776 15 A N 3.575 126.570 122.820 0.291 0.000 2.545 15 A HA 0.201 4.537 4.320 0.027 0.000 0.253 15 A C 0.498 178.186 177.584 0.174 0.000 1.074 15 A CA 0.484 52.708 52.037 0.311 0.000 0.760 15 A CB -0.544 18.770 19.000 0.523 0.000 1.005 15 A HN 0.542 nan 8.150 nan 0.000 0.506 16 E N 3.041 123.309 120.200 0.113 0.000 2.244 16 E HA 0.279 4.645 4.350 0.027 0.000 0.260 16 E C -0.850 175.774 176.600 0.039 0.000 0.884 16 E CA -0.455 55.984 56.400 0.065 0.000 0.777 16 E CB 0.345 30.069 29.700 0.040 0.000 1.197 16 E HN 0.645 nan 8.360 nan 0.000 0.416 17 N N 3.328 122.059 118.700 0.052 0.000 2.365 17 N HA 0.265 5.021 4.740 0.027 0.000 0.265 17 N C 0.775 176.293 175.510 0.013 0.000 1.288 17 N CA 1.342 54.420 53.050 0.047 0.000 0.869 17 N CB 0.470 38.990 38.487 0.055 0.000 1.071 17 N HN 0.879 nan 8.380 nan 0.000 0.480 18 G N 0.799 109.595 108.800 -0.007 0.000 2.159 18 G HA2 -0.280 3.696 3.960 0.027 0.000 0.256 18 G HA3 -0.280 3.696 3.960 0.027 0.000 0.256 18 G C -0.090 174.779 174.900 -0.051 0.000 0.977 18 G CA 0.013 45.099 45.100 -0.024 0.000 0.652 18 G HN 0.448 nan 8.290 nan 0.000 0.531 19 K N 0.995 121.350 120.400 -0.074 0.000 2.274 19 K HA 0.670 5.006 4.320 0.027 0.000 0.262 19 K C 0.501 177.006 176.600 -0.158 0.000 0.961 19 K CA -0.071 56.163 56.287 -0.089 0.000 0.833 19 K CB 1.550 34.013 32.500 -0.061 0.000 1.102 19 K HN 0.236 nan 8.250 nan 0.000 0.436 20 S N 3.239 118.856 115.700 -0.140 0.000 2.558 20 S HA 0.123 4.609 4.470 0.027 0.000 0.288 20 S C -0.003 174.509 174.600 -0.146 0.000 1.318 20 S CA 0.157 58.252 58.200 -0.176 0.000 1.056 20 S CB 0.050 63.188 63.200 -0.104 0.000 0.853 20 S HN 0.649 nan 8.310 nan 0.000 0.505 21 N N 1.515 120.086 118.700 -0.214 0.000 3.364 21 N HA 0.471 5.227 4.740 0.027 0.000 0.294 21 N C -2.069 173.518 175.510 0.128 0.000 1.562 21 N CA -0.549 52.513 53.050 0.020 0.000 0.862 21 N CB 0.894 39.254 38.487 -0.212 0.000 1.691 21 N HN 0.583 nan 8.380 nan 0.000 0.572 22 F N 1.045 121.125 119.950 0.216 0.000 2.529 22 F HA 0.454 4.996 4.527 0.026 0.000 0.320 22 F C -0.049 175.824 175.800 0.121 0.000 1.118 22 F CA -0.885 57.240 58.000 0.209 0.000 0.915 22 F CB 1.713 40.773 39.000 0.099 0.000 1.161 22 F HN 0.209 nan 8.300 nan 0.000 0.445 23 L N 4.728 125.914 121.223 -0.063 0.000 2.260 23 L HA 0.417 4.773 4.340 0.027 0.000 0.289 23 L C -0.863 175.794 176.870 -0.354 0.000 1.057 23 L CA -0.146 54.280 54.840 -0.689 0.000 0.811 23 L CB 0.266 41.485 42.059 -1.400 0.000 1.184 23 L HN 0.529 nan 8.230 nan 0.000 0.429 24 N N 3.783 122.201 118.700 -0.469 0.000 2.405 24 N HA 0.488 5.244 4.740 0.027 0.000 0.299 24 N C -1.446 173.829 175.510 -0.392 0.000 1.075 24 N CA -0.605 52.171 53.050 -0.456 0.000 0.884 24 N CB 1.514 39.457 38.487 -0.907 0.000 1.194 24 N HN 0.606 nan 8.380 nan 0.000 0.491 25 c N 3.713 122.274 118.600 -0.065 0.000 2.386 25 c HA 0.342 4.928 4.570 0.027 0.000 0.318 25 c C -1.046 173.228 174.090 0.308 0.000 1.128 25 c CA -0.703 55.681 56.329 0.091 0.000 1.438 25 c CB -1.304 41.245 42.510 0.064 0.000 1.987 25 c HN 0.716 nan 8.230 nan 0.000 0.426 26 Y N 6.513 126.967 120.300 0.257 0.000 2.452 26 Y HA 0.498 5.068 4.550 0.032 0.000 0.348 26 Y C 0.172 176.240 175.900 0.279 0.000 0.985 26 Y CA -0.291 58.006 58.100 0.329 0.000 1.214 26 Y CB 0.922 39.632 38.460 0.417 0.000 1.136 26 Y HN 0.638 nan 8.280 nan 0.000 0.523 27 V N 3.943 123.900 119.914 0.072 0.000 2.398 27 V HA 0.865 5.001 4.120 0.027 0.000 0.286 27 V C -0.325 175.758 176.094 -0.019 0.000 1.026 27 V CA -0.294 62.020 62.300 0.024 0.000 0.868 27 V CB 0.730 32.581 31.823 0.046 0.000 0.982 27 V HN 0.790 nan 8.190 nan 0.000 0.443 28 S N 2.343 118.042 115.700 -0.002 0.000 2.618 28 S HA 0.840 5.326 4.470 0.027 0.000 0.277 28 S C 0.613 175.310 174.600 0.163 0.000 1.138 28 S CA 0.069 58.264 58.200 -0.009 0.000 0.844 28 S CB 1.400 64.394 63.200 -0.343 0.000 1.127 28 S HN 2.660 nan 8.310 nan 0.000 0.474 29 G N 0.550 109.401 108.800 0.084 0.000 2.160 29 G HA2 -0.187 3.789 3.960 0.027 0.000 0.251 29 G HA3 -0.187 3.789 3.960 0.027 0.000 0.251 29 G C -0.229 174.762 174.900 0.152 0.000 1.008 29 G CA 0.671 45.825 45.100 0.090 0.000 0.724 29 G HN 1.657 nan 8.290 nan 0.000 0.514 30 F N -1.257 118.749 119.950 0.093 0.000 2.497 30 F HA 0.927 5.471 4.527 0.028 0.000 0.331 30 F C 0.060 176.041 175.800 0.303 0.000 1.060 30 F CA -1.697 56.328 58.000 0.042 0.000 0.989 30 F CB 1.583 40.378 39.000 -0.342 0.000 1.245 30 F HN 0.225 nan 8.300 nan 0.000 0.486 31 H N 0.840 120.163 119.070 0.421 0.000 3.153 31 H HA 0.274 4.843 4.556 0.022 0.000 0.323 31 H C -3.095 172.506 175.328 0.455 0.000 1.096 31 H CA -1.304 55.001 56.048 0.429 0.000 1.385 31 H CB 2.830 32.754 29.762 0.271 0.000 2.027 31 H HN 0.484 nan 8.280 nan 0.000 0.499 32 P HA 0.064 nan 4.420 nan 0.000 0.302 32 P C 0.729 178.031 177.300 0.003 0.000 1.301 32 P CA 0.084 63.117 63.100 -0.110 0.000 0.745 32 P CB 0.723 32.389 31.700 -0.057 0.000 1.331 33 S N -2.919 112.548 115.700 -0.388 0.000 2.446 33 S HA -0.021 4.465 4.470 0.027 0.000 0.225 33 S C 0.790 175.361 174.600 -0.049 0.000 1.016 33 S CA 0.274 58.113 58.200 -0.601 0.000 0.943 33 S CB -0.925 61.462 63.200 -1.355 0.000 0.786 33 S HN 0.395 nan 8.310 nan 0.000 0.508 34 D N 1.531 121.904 120.400 -0.046 0.000 2.434 34 D HA 0.332 4.988 4.640 0.027 0.000 0.252 34 D C -0.641 175.687 176.300 0.045 0.000 1.185 34 D CA 0.303 54.290 54.000 -0.021 0.000 0.886 34 D CB 0.278 41.037 40.800 -0.068 0.000 1.148 34 D HN 0.465 nan 8.370 nan 0.000 0.483 35 I N 2.117 122.671 120.570 -0.026 0.000 2.827 35 I HA 0.264 4.450 4.170 0.027 0.000 0.298 35 I C -1.388 174.639 176.117 -0.150 0.000 1.235 35 I CA -0.731 60.486 61.300 -0.139 0.000 1.021 35 I CB 2.170 39.851 38.000 -0.531 0.000 1.259 35 I HN 0.251 nan 8.210 nan 0.000 0.427 36 E N 6.337 126.428 120.200 -0.183 0.000 2.185 36 E HA 0.569 4.935 4.350 0.027 0.000 0.261 36 E C -2.019 174.400 176.600 -0.301 0.000 0.879 36 E CA -0.592 55.689 56.400 -0.197 0.000 0.756 36 E CB 1.808 31.427 29.700 -0.134 0.000 1.152 36 E HN 0.420 nan 8.360 nan 0.000 0.416 37 V N 4.519 124.131 119.914 -0.503 0.000 2.448 37 V HA 0.418 4.554 4.120 0.027 0.000 0.295 37 V C -0.511 175.228 176.094 -0.590 0.000 1.025 37 V CA -0.828 61.063 62.300 -0.682 0.000 0.859 37 V CB 1.837 32.983 31.823 -1.128 0.000 0.988 37 V HN 0.716 nan 8.190 nan 0.000 0.431 38 D N 3.360 123.561 120.400 -0.331 0.000 2.619 38 D HA 0.557 5.213 4.640 0.027 0.000 0.241 38 D C -1.036 175.188 176.300 -0.127 0.000 1.087 38 D CA -0.427 53.458 54.000 -0.192 0.000 0.851 38 D CB 2.718 43.446 40.800 -0.121 0.000 1.474 38 D HN 0.160 nan 8.370 nan 0.000 0.478 39 L N 1.583 122.760 121.223 -0.075 0.000 2.343 39 L HA 0.517 4.873 4.340 0.027 0.000 0.275 39 L C -0.011 176.854 176.870 -0.009 0.000 1.056 39 L CA -0.460 54.356 54.840 -0.041 0.000 0.804 39 L CB 0.878 42.908 42.059 -0.048 0.000 1.203 39 L HN 0.219 nan 8.230 nan 0.000 0.440 40 L N 2.333 123.569 121.223 0.022 0.000 2.354 40 L HA 0.601 4.957 4.340 0.027 0.000 0.269 40 L C -0.276 176.615 176.870 0.034 0.000 1.005 40 L CA -0.828 54.022 54.840 0.017 0.000 0.819 40 L CB 2.124 44.180 42.059 -0.004 0.000 1.311 40 L HN 0.521 nan 8.230 nan 0.000 0.423 41 K N 2.294 122.663 120.400 -0.051 0.000 2.483 41 K HA 0.336 4.672 4.320 0.027 0.000 0.256 41 K C -0.455 176.014 176.600 -0.218 0.000 0.961 41 K CA -0.411 55.716 56.287 -0.267 0.000 0.873 41 K CB 0.622 33.035 32.500 -0.145 0.000 1.107 41 K HN 0.706 nan 8.250 nan 0.000 0.432 42 N N 3.323 121.870 118.700 -0.255 0.000 2.727 42 N HA -0.257 4.499 4.740 0.027 0.000 0.249 42 N C 0.519 175.983 175.510 -0.077 0.000 1.048 42 N CA 0.840 53.806 53.050 -0.140 0.000 0.714 42 N CB -0.864 37.549 38.487 -0.123 0.000 0.959 42 N HN 1.073 nan 8.380 nan 0.000 0.544 43 G N -0.826 107.937 108.800 -0.062 0.000 2.268 43 G HA2 -0.359 3.617 3.960 0.027 0.000 0.240 43 G HA3 -0.359 3.617 3.960 0.027 0.000 0.240 43 G C -0.087 174.793 174.900 -0.033 0.000 1.010 43 G CA 0.464 45.542 45.100 -0.036 0.000 0.618 43 G HN 0.570 nan 8.290 nan 0.000 0.516 44 E N 0.678 120.854 120.200 -0.039 0.000 2.191 44 E HA 0.566 4.932 4.350 0.027 0.000 0.278 44 E C 0.673 177.259 176.600 -0.022 0.000 0.972 44 E CA -0.970 55.413 56.400 -0.029 0.000 0.804 44 E CB 0.606 30.290 29.700 -0.027 0.000 1.110 44 E HN 0.365 nan 8.360 nan 0.000 0.394 45 R N 4.417 124.906 120.500 -0.018 0.000 2.522 45 R HA 0.080 4.436 4.340 0.027 0.000 0.284 45 R C -0.463 175.835 176.300 -0.004 0.000 1.032 45 R CA -0.087 56.004 56.100 -0.015 0.000 1.049 45 R CB 0.272 30.560 30.300 -0.021 0.000 0.956 45 R HN 0.537 nan 8.270 nan 0.000 0.422 46 I N 4.369 124.942 120.570 0.005 0.000 2.474 46 I HA 0.003 4.189 4.170 0.027 0.000 0.287 46 I C 1.181 177.301 176.117 0.005 0.000 1.048 46 I CA 0.093 61.401 61.300 0.014 0.000 1.383 46 I CB 1.558 39.575 38.000 0.029 0.000 1.412 46 I HN 0.743 nan 8.210 nan 0.000 0.531 47 E N 4.154 124.357 120.200 0.005 0.000 2.127 47 E HA 0.004 4.371 4.350 0.027 0.000 0.191 47 E C 0.400 177.001 176.600 0.002 0.000 0.964 47 E CA 0.446 56.848 56.400 0.003 0.000 0.832 47 E CB 0.191 29.893 29.700 0.002 0.000 0.790 47 E HN 0.411 nan 8.360 nan 0.000 0.465 48 K N 1.944 122.339 120.400 -0.007 0.000 3.165 48 K HA 0.158 4.494 4.320 0.027 0.000 0.270 48 K C -0.321 176.253 176.600 -0.043 0.000 1.111 48 K CA 0.049 56.324 56.287 -0.021 0.000 1.216 48 K CB -0.149 32.337 32.500 -0.024 0.000 1.229 48 K HN -0.041 nan 8.250 nan 0.000 0.435 49 V N 1.620 121.520 119.914 -0.023 0.000 2.461 49 V HA 0.111 4.247 4.120 0.027 0.000 0.275 49 V C 0.749 176.789 176.094 -0.090 0.000 1.047 49 V CA -0.466 61.812 62.300 -0.036 0.000 0.955 49 V CB 1.341 33.207 31.823 0.072 0.000 0.988 49 V HN 0.225 nan 8.190 nan 0.000 0.471 50 E N 2.972 122.968 120.200 -0.341 0.000 2.254 50 E HA 0.562 4.928 4.350 0.027 0.000 0.261 50 E C -0.733 175.521 176.600 -0.576 0.000 1.051 50 E CA -0.446 55.648 56.400 -0.510 0.000 0.902 50 E CB 1.945 31.228 29.700 -0.695 0.000 1.168 50 E HN 0.999 nan 8.360 nan 0.000 0.423 51 H N -3.294 115.488 119.070 -0.480 0.000 3.012 51 H HA 0.481 5.055 4.556 0.030 0.000 0.367 51 H C -0.648 174.645 175.328 -0.059 0.000 1.211 51 H CA -0.878 54.907 56.048 -0.437 0.000 1.139 51 H CB 0.608 29.671 29.762 -1.166 0.000 1.838 51 H HN 0.341 nan 8.280 nan 0.000 0.550 52 S N 1.016 116.808 115.700 0.154 0.000 2.624 52 S HA 0.151 4.637 4.470 0.027 0.000 0.263 52 S C -0.311 174.378 174.600 0.148 0.000 1.287 52 S CA -0.793 57.479 58.200 0.119 0.000 0.990 52 S CB 0.513 63.806 63.200 0.154 0.000 0.950 52 S HN 0.676 nan 8.310 nan 0.000 0.561 53 D N 0.966 121.418 120.400 0.086 0.000 2.389 53 D HA 0.189 4.846 4.640 0.027 0.000 0.247 53 D C 0.133 176.483 176.300 0.083 0.000 1.128 53 D CA -0.312 53.748 54.000 0.100 0.000 0.884 53 D CB 0.534 41.365 40.800 0.051 0.000 1.194 53 D HN 0.475 nan 8.370 nan 0.000 0.441 54 L N 1.982 123.265 121.223 0.099 0.000 2.525 54 L HA 0.074 4.430 4.340 0.027 0.000 0.278 54 L C 0.323 177.188 176.870 -0.008 0.000 1.218 54 L CA 1.050 55.925 54.840 0.059 0.000 0.878 54 L CB 0.478 42.601 42.059 0.106 0.000 1.127 54 L HN 0.327 nan 8.230 nan 0.000 0.492 55 S N 3.285 118.844 115.700 -0.234 0.000 2.840 55 S HA 0.825 5.312 4.470 0.027 0.000 0.307 55 S C -1.162 173.227 174.600 -0.351 0.000 1.180 55 S CA -0.470 57.566 58.200 -0.273 0.000 0.846 55 S CB 0.865 63.835 63.200 -0.383 0.000 1.233 55 S HN 0.529 nan 8.310 nan 0.000 0.548 56 F N -0.039 119.717 119.950 -0.323 0.000 2.588 56 F HA 0.875 5.418 4.527 0.026 0.000 0.314 56 F C -0.212 175.597 175.800 0.014 0.000 1.069 56 F CA -0.794 57.017 58.000 -0.314 0.000 0.931 56 F CB 1.048 39.633 39.000 -0.690 0.000 1.260 56 F HN 0.384 nan 8.300 nan 0.000 0.465 57 S N 1.030 116.884 115.700 0.256 0.000 2.713 57 S HA 0.236 4.722 4.470 0.027 0.000 0.277 57 S C 1.093 175.657 174.600 -0.061 0.000 1.168 57 S CA -0.691 57.568 58.200 0.098 0.000 0.994 57 S CB 1.294 64.525 63.200 0.051 0.000 1.054 57 S HN 0.879 nan 8.310 nan 0.000 0.555 58 K N 1.032 121.326 120.400 -0.176 0.000 2.211 58 K HA -0.182 4.155 4.320 0.027 0.000 0.204 58 K C 0.610 176.916 176.600 -0.489 0.000 1.047 58 K CA 1.872 57.959 56.287 -0.334 0.000 0.935 58 K CB -0.348 32.019 32.500 -0.223 0.000 0.728 58 K HN 0.687 nan 8.250 nan 0.000 0.452 59 D N -1.650 118.580 120.400 -0.284 0.000 2.328 59 D HA -0.107 4.550 4.640 0.027 0.000 0.221 59 D C -0.140 176.122 176.300 -0.063 0.000 1.072 59 D CA -0.002 53.877 54.000 -0.201 0.000 0.850 59 D CB -0.539 40.235 40.800 -0.044 0.000 0.922 59 D HN 0.511 nan 8.370 nan 0.000 0.516 60 W N 0.085 121.389 121.300 0.007 0.000 1.440 60 W HA -0.279 4.395 4.660 0.023 0.000 0.242 60 W C 0.419 176.803 176.519 -0.225 0.000 0.991 60 W CA 0.446 57.712 57.345 -0.133 0.000 0.407 60 W CB -2.375 26.946 29.460 -0.232 0.000 1.999 60 W HN 0.190 nan 8.180 nan 0.000 1.219 61 S N 0.671 116.405 115.700 0.057 0.000 2.601 61 S HA 0.644 5.130 4.470 0.027 0.000 0.271 61 S C -0.182 174.314 174.600 -0.174 0.000 1.305 61 S CA -0.680 57.524 58.200 0.005 0.000 1.022 61 S CB 0.982 64.215 63.200 0.055 0.000 0.940 61 S HN 0.062 nan 8.310 nan 0.000 0.525 62 F N 1.617 121.388 119.950 -0.299 0.000 2.380 62 F HA 0.592 5.133 4.527 0.023 0.000 0.325 62 F C 0.247 175.718 175.800 -0.549 0.000 1.136 62 F CA -0.270 57.410 58.000 -0.532 0.000 1.171 62 F CB 0.797 39.263 39.000 -0.891 0.000 1.230 62 F HN 0.801 nan 8.300 nan 0.000 0.554 63 Y N 0.573 120.835 120.300 -0.063 0.000 2.641 63 Y HA 0.751 5.316 4.550 0.024 0.000 0.333 63 Y C -1.893 174.131 175.900 0.208 0.000 1.174 63 Y CA -2.265 55.859 58.100 0.040 0.000 1.057 63 Y CB 1.139 39.569 38.460 -0.050 0.000 1.322 63 Y HN 0.711 nan 8.280 nan 0.000 0.457 64 L N 0.871 122.352 121.223 0.429 0.000 2.947 64 L HA 0.743 5.099 4.340 0.027 0.000 0.267 64 L C -2.470 174.704 176.870 0.506 0.000 1.004 64 L CA -1.114 53.982 54.840 0.426 0.000 0.937 64 L CB 1.969 44.201 42.059 0.288 0.000 1.496 64 L HN 0.867 nan 8.230 nan 0.000 0.409 65 L N 1.410 122.911 121.223 0.463 0.000 2.307 65 L HA 0.630 4.986 4.340 0.027 0.000 0.284 65 L C -1.386 175.701 176.870 0.362 0.000 1.023 65 L CA 0.011 55.137 54.840 0.477 0.000 0.810 65 L CB 1.450 43.735 42.059 0.377 0.000 1.231 65 L HN 0.537 nan 8.230 nan 0.000 0.423 66 Y N 5.034 125.519 120.300 0.308 0.000 2.360 66 Y HA 0.605 5.174 4.550 0.032 0.000 0.337 66 Y C -0.764 175.277 175.900 0.235 0.000 1.039 66 Y CA -0.149 58.087 58.100 0.226 0.000 1.109 66 Y CB 1.577 40.091 38.460 0.090 0.000 1.201 66 Y HN 0.608 nan 8.280 nan 0.000 0.458 67 Y N -0.426 119.962 120.300 0.146 0.000 2.581 67 Y HA 0.786 5.352 4.550 0.026 0.000 0.337 67 Y C -1.022 174.942 175.900 0.108 0.000 1.108 67 Y CA -1.062 57.097 58.100 0.098 0.000 1.033 67 Y CB 2.027 40.563 38.460 0.126 0.000 1.318 67 Y HN 0.539 nan 8.280 nan 0.000 0.459 68 T N 0.799 115.429 114.554 0.127 0.000 2.830 68 T HA 0.244 4.610 4.350 0.027 0.000 0.322 68 T C -1.663 172.919 174.700 -0.197 0.000 1.501 68 T CA -0.745 61.333 62.100 -0.037 0.000 1.036 68 T CB 1.721 70.532 68.868 -0.096 0.000 1.379 68 T HN 0.815 nan 8.240 nan 0.000 0.493 69 E N 1.573 121.525 120.200 -0.412 0.000 2.383 69 E HA 0.526 4.892 4.350 0.027 0.000 0.264 69 E C -0.711 175.793 176.600 -0.160 0.000 1.050 69 E CA 0.013 56.062 56.400 -0.585 0.000 0.896 69 E CB 0.722 30.092 29.700 -0.549 0.000 0.982 69 E HN 0.512 nan 8.360 nan 0.000 0.424 70 F N -1.689 118.017 119.950 -0.406 0.000 2.703 70 F HA 0.372 4.917 4.527 0.030 0.000 0.308 70 F C -1.352 174.310 175.800 -0.231 0.000 1.126 70 F CA -0.860 56.949 58.000 -0.318 0.000 0.959 70 F CB 1.511 40.182 39.000 -0.548 0.000 1.297 70 F HN 0.053 nan 8.300 nan 0.000 0.441 71 T N 4.079 118.386 114.554 -0.412 0.000 2.912 71 T HA 0.393 4.759 4.350 0.027 0.000 0.326 71 T C -2.785 171.758 174.700 -0.261 0.000 1.080 71 T CA -1.213 60.628 62.100 -0.431 0.000 1.000 71 T CB 1.095 69.858 68.868 -0.175 0.000 1.008 71 T HN 0.427 nan 8.240 nan 0.000 0.473 72 P HA 0.208 nan 4.420 nan 0.000 0.269 72 P C -0.050 177.361 177.300 0.185 0.000 1.209 72 P CA -0.068 63.114 63.100 0.136 0.000 0.776 72 P CB 0.653 32.512 31.700 0.265 0.000 0.876 73 T N -1.933 112.794 114.554 0.289 0.000 2.831 73 T HA 0.310 4.676 4.350 0.027 0.000 0.287 73 T C 0.908 175.719 174.700 0.186 0.000 1.070 73 T CA -0.611 61.599 62.100 0.183 0.000 1.010 73 T CB 1.405 70.358 68.868 0.142 0.000 1.264 73 T HN 0.183 nan 8.240 nan 0.000 0.532 74 E N 0.342 120.612 120.200 0.116 0.000 2.208 74 E HA -0.056 4.311 4.350 0.027 0.000 0.193 74 E C 1.982 178.633 176.600 0.084 0.000 0.988 74 E CA 0.929 57.383 56.400 0.089 0.000 0.828 74 E CB 0.042 29.775 29.700 0.056 0.000 0.763 74 E HN 0.753 nan 8.360 nan 0.000 0.478 75 K N 0.256 120.705 120.400 0.083 0.000 2.141 75 K HA 0.032 4.368 4.320 0.027 0.000 0.202 75 K C 0.296 176.932 176.600 0.059 0.000 1.045 75 K CA 0.229 56.550 56.287 0.057 0.000 0.971 75 K CB -0.172 32.352 32.500 0.039 0.000 0.795 75 K HN -0.176 nan 8.250 nan 0.000 0.459 76 D N 3.651 124.101 120.400 0.083 0.000 2.458 76 D HA 0.003 4.659 4.640 0.027 0.000 0.243 76 D C -0.356 175.965 176.300 0.035 0.000 1.146 76 D CA 0.442 54.449 54.000 0.012 0.000 0.877 76 D CB 0.942 41.764 40.800 0.037 0.000 1.176 76 D HN 0.358 nan 8.370 nan 0.000 0.461 77 E N 1.616 121.748 120.200 -0.113 0.000 2.179 77 E HA 0.487 4.853 4.350 0.027 0.000 0.275 77 E C -1.108 175.366 176.600 -0.211 0.000 0.945 77 E CA -0.805 55.590 56.400 -0.009 0.000 0.792 77 E CB 1.066 30.776 29.700 0.017 0.000 1.125 77 E HN 0.293 nan 8.360 nan 0.000 0.397 78 Y N 1.261 121.689 120.300 0.213 0.000 2.562 78 Y HA 0.790 5.355 4.550 0.025 0.000 0.343 78 Y C 0.103 176.069 175.900 0.110 0.000 1.025 78 Y CA -0.837 57.314 58.100 0.085 0.000 1.082 78 Y CB 2.470 40.866 38.460 -0.107 0.000 1.264 78 Y HN 0.842 nan 8.280 nan 0.000 0.478 79 A N 0.135 123.067 122.820 0.187 0.000 2.588 79 A HA 0.693 5.030 4.320 0.027 0.000 0.290 79 A C -1.930 175.688 177.584 0.056 0.000 1.136 79 A CA -0.741 51.371 52.037 0.125 0.000 0.681 79 A CB 1.136 20.186 19.000 0.084 0.000 1.282 79 A HN 0.842 nan 8.150 nan 0.000 0.421 80 c N 0.613 119.235 118.600 0.037 0.000 2.408 80 c HA 0.816 5.402 4.570 0.027 0.000 0.321 80 c C -0.243 173.832 174.090 -0.027 0.000 1.245 80 c CA -0.498 55.825 56.329 -0.010 0.000 1.523 80 c CB 0.562 43.071 42.510 -0.001 0.000 2.178 80 c HN 0.821 nan 8.230 nan 0.000 0.488 81 R N 4.794 125.255 120.500 -0.065 0.000 2.343 81 R HA 0.724 5.080 4.340 0.027 0.000 0.320 81 R C -1.545 174.685 176.300 -0.117 0.000 0.956 81 R CA -0.262 55.795 56.100 -0.071 0.000 0.836 81 R CB 1.444 31.705 30.300 -0.064 0.000 1.151 81 R HN 0.691 nan 8.270 nan 0.000 0.450 82 V N 4.160 124.014 119.914 -0.101 0.000 2.540 82 V HA 0.352 4.488 4.120 0.027 0.000 0.302 82 V C -0.432 175.599 176.094 -0.104 0.000 1.035 82 V CA -1.001 61.216 62.300 -0.137 0.000 0.873 82 V CB 1.828 33.566 31.823 -0.141 0.000 0.992 82 V HN 0.679 nan 8.190 nan 0.000 0.428 83 N N 2.365 120.994 118.700 -0.118 0.000 2.321 83 N HA 0.532 5.288 4.740 0.027 0.000 0.299 83 N C -1.211 174.277 175.510 -0.036 0.000 1.048 83 N CA -0.391 52.615 53.050 -0.073 0.000 0.836 83 N CB 1.326 39.766 38.487 -0.080 0.000 1.269 83 N HN 0.924 nan 8.380 nan 0.000 0.486 84 H N 2.037 121.028 119.070 -0.132 0.000 3.094 84 H HA 0.126 4.687 4.556 0.008 0.000 0.346 84 H C 0.061 175.351 175.328 -0.063 0.000 1.238 84 H CA -0.490 55.481 56.048 -0.129 0.000 1.209 84 H CB 1.677 31.338 29.762 -0.169 0.000 1.911 84 H HN 0.292 nan 8.280 nan 0.000 0.540 85 V N 3.422 123.018 119.914 -0.530 0.000 2.660 85 V HA -0.204 3.932 4.120 0.027 0.000 0.257 85 V C 1.971 177.974 176.094 -0.153 0.000 1.088 85 V CA 2.895 65.009 62.300 -0.309 0.000 1.106 85 V CB -0.521 31.111 31.823 -0.318 0.000 0.686 85 V HN 0.845 nan 8.190 nan 0.000 0.481 86 T N -0.574 113.936 114.554 -0.073 0.000 3.113 86 T HA 0.153 4.519 4.350 0.027 0.000 0.256 86 T C 0.482 175.228 174.700 0.076 0.000 1.131 86 T CA 0.104 62.257 62.100 0.089 0.000 1.074 86 T CB -0.387 68.638 68.868 0.262 0.000 0.944 86 T HN 0.398 nan 8.240 nan 0.000 0.516 87 L N 1.673 122.927 121.223 0.052 0.000 2.313 87 L HA 0.396 4.752 4.340 0.027 0.000 0.283 87 L C 1.491 178.365 176.870 0.005 0.000 1.013 87 L CA -0.665 54.196 54.840 0.034 0.000 0.816 87 L CB 2.041 44.121 42.059 0.036 0.000 1.236 87 L HN 0.066 nan 8.230 nan 0.000 0.419 88 S N 1.093 116.795 115.700 0.005 0.000 2.428 88 S HA 0.039 4.525 4.470 0.027 0.000 0.230 88 S C 0.572 175.167 174.600 -0.009 0.000 1.014 88 S CA 0.218 58.416 58.200 -0.004 0.000 0.957 88 S CB -0.013 63.187 63.200 -0.000 0.000 0.784 88 S HN 0.636 nan 8.310 nan 0.000 0.499 89 Q N 0.868 120.665 119.800 -0.006 0.000 2.451 89 Q HA 0.538 4.894 4.340 0.027 0.000 0.281 89 Q C -3.209 172.783 176.000 -0.013 0.000 1.099 89 Q CA -2.777 53.020 55.803 -0.010 0.000 0.806 89 Q CB 0.268 29.002 28.738 -0.007 0.000 1.419 89 Q HN 0.027 nan 8.270 nan 0.000 0.427 90 P HA -0.028 nan 4.420 nan 0.000 0.261 90 P C -0.437 176.851 177.300 -0.020 0.000 1.173 90 P CA 0.242 63.325 63.100 -0.028 0.000 0.760 90 P CB 0.347 32.027 31.700 -0.033 0.000 0.783 91 K N 4.043 124.429 120.400 -0.023 0.000 2.234 91 K HA 0.421 4.757 4.320 0.027 0.000 0.277 91 K C -0.795 175.797 176.600 -0.013 0.000 1.038 91 K CA -0.172 56.108 56.287 -0.012 0.000 0.888 91 K CB -0.083 32.412 32.500 -0.008 0.000 1.091 91 K HN 0.312 nan 8.250 nan 0.000 0.467 92 I N 4.848 125.418 120.570 -0.000 0.000 2.378 92 I HA 0.324 4.511 4.170 0.027 0.000 0.291 92 I C -0.987 175.146 176.117 0.027 0.000 0.992 92 I CA -1.180 60.125 61.300 0.008 0.000 1.154 92 I CB 1.920 39.924 38.000 0.006 0.000 1.315 92 I HN 0.350 nan 8.210 nan 0.000 0.448 93 V N 7.170 127.109 119.914 0.042 0.000 2.483 93 V HA 0.444 4.581 4.120 0.027 0.000 0.297 93 V C -0.325 175.828 176.094 0.099 0.000 1.027 93 V CA -0.564 61.776 62.300 0.067 0.000 0.855 93 V CB 1.631 33.500 31.823 0.077 0.000 0.995 93 V HN 0.669 nan 8.190 nan 0.000 0.424 94 K N 4.788 125.250 120.400 0.104 0.000 2.258 94 K HA 0.200 4.536 4.320 0.027 0.000 0.264 94 K C -0.740 175.995 176.600 0.224 0.000 1.007 94 K CA -0.240 56.134 56.287 0.145 0.000 0.941 94 K CB 0.768 33.329 32.500 0.102 0.000 0.966 94 K HN 0.760 nan 8.250 nan 0.000 0.480 95 W N 4.033 125.378 121.300 0.076 0.000 2.507 95 W HA 0.052 4.726 4.660 0.023 0.000 0.334 95 W C -0.626 175.954 176.519 0.100 0.000 1.165 95 W CA -0.500 56.897 57.345 0.087 0.000 1.460 95 W CB 0.012 29.522 29.460 0.085 0.000 1.404 95 W HN 0.400 nan 8.180 nan 0.000 0.435 96 D N 5.640 125.929 120.400 -0.185 0.000 2.396 96 D HA 0.084 4.740 4.640 0.027 0.000 0.225 96 D C 1.509 177.467 176.300 -0.570 0.000 1.121 96 D CA -0.238 53.574 54.000 -0.314 0.000 0.853 96 D CB 0.836 41.572 40.800 -0.106 0.000 1.043 96 D HN 0.655 nan 8.370 nan 0.000 0.500 97 R N 2.814 122.799 120.500 -0.858 0.000 2.062 97 R HA -0.061 4.295 4.340 0.027 0.000 0.229 97 R C 0.865 177.006 176.300 -0.266 0.000 1.128 97 R CA 0.866 56.517 56.100 -0.748 0.000 0.960 97 R CB -0.274 29.508 30.300 -0.863 0.000 0.855 97 R HN 0.194 nan 8.270 nan 0.000 0.432 98 D N 0.380 120.655 120.400 -0.209 0.000 2.494 98 D HA 0.020 4.677 4.640 0.027 0.000 0.249 98 D C 0.051 176.310 176.300 -0.068 0.000 1.223 98 D CA -0.104 53.837 54.000 -0.099 0.000 0.865 98 D CB 0.007 40.759 40.800 -0.080 0.000 0.974 98 D HN 0.143 nan 8.370 nan 0.000 0.491 99 M N 0.000 119.559 119.600 -0.069 0.000 2.572 99 M HA 0.000 4.496 4.480 0.027 0.000 0.227 99 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 99 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411