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 2v76_1_D DATA FIRST_RESID 5 DATA SEQUENCE SQFWVTVQRT EAAERCGLHG SYVLRVEAER LTLLTVGAQS QILEPLLSWP DATA SEQUENCE YTLLRRYGRD KVMFSFEAGR RCPSGPGTFT FQTAQGNDIF QAVETAIHR 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.406 174.600 -0.323 0.000 1.055 5 S CA 0.000 58.080 58.200 -0.199 0.000 1.107 5 S CB 0.000 63.129 63.200 -0.119 0.000 0.593 6 Q N 0.128 119.546 119.800 -0.637 0.000 2.372 6 Q HA 0.735 5.075 4.340 -0.000 0.000 0.273 6 Q C -1.963 173.530 176.000 -0.845 0.000 1.078 6 Q CA -0.573 54.914 55.803 -0.526 0.000 0.806 6 Q CB 2.161 30.676 28.738 -0.372 0.000 1.332 6 Q HN 0.405 nan 8.270 nan 0.000 0.435 7 F N 0.076 119.897 119.950 -0.214 0.000 2.574 7 F HA 0.391 4.918 4.527 -0.000 0.000 0.313 7 F C -1.032 174.671 175.800 -0.160 0.000 1.130 7 F CA -0.752 57.169 58.000 -0.131 0.000 0.936 7 F CB 1.251 40.197 39.000 -0.090 0.000 1.219 7 F HN 0.481 nan 8.300 nan 0.000 0.445 8 W N 3.929 125.328 121.300 0.166 0.000 2.266 8 W HA 0.559 5.219 4.660 -0.000 0.000 0.317 8 W C -0.308 176.306 176.519 0.158 0.000 1.310 8 W CA -0.407 57.016 57.345 0.131 0.000 1.207 8 W CB 1.075 30.589 29.460 0.089 0.000 1.199 8 W HN 0.363 nan 8.180 nan 0.000 0.544 9 V N 0.403 120.580 119.914 0.439 0.000 3.159 9 V HA 0.765 4.884 4.120 -0.000 0.000 0.308 9 V C -0.545 175.817 176.094 0.447 0.000 1.190 9 V CA -1.049 61.474 62.300 0.373 0.000 1.037 9 V CB 1.887 33.865 31.823 0.260 0.000 1.060 9 V HN 0.316 nan 8.190 nan 0.000 0.437 10 T N 1.633 116.444 114.554 0.429 0.000 2.824 10 T HA 0.562 4.912 4.350 -0.000 0.000 0.282 10 T C -0.519 174.454 174.700 0.455 0.000 0.993 10 T CA -0.304 62.039 62.100 0.405 0.000 0.967 10 T CB 1.655 70.674 68.868 0.251 0.000 0.960 10 T HN 0.979 nan 8.240 nan 0.000 0.441 11 V N 3.841 124.043 119.914 0.480 0.000 2.686 11 V HA 0.284 4.404 4.120 -0.000 0.000 0.295 11 V C -0.013 176.113 176.094 0.054 0.000 1.055 11 V CA -0.059 62.383 62.300 0.237 0.000 1.050 11 V CB 1.240 33.213 31.823 0.251 0.000 0.984 11 V HN 0.819 nan 8.190 nan 0.000 0.482 12 Q N 4.119 123.850 119.800 -0.115 0.000 2.214 12 Q HA 0.406 4.746 4.340 -0.000 0.000 0.251 12 Q C -0.313 175.596 176.000 -0.151 0.000 0.936 12 Q CA -0.717 55.025 55.803 -0.101 0.000 0.894 12 Q CB 1.471 30.134 28.738 -0.125 0.000 1.252 12 Q HN 0.666 nan 8.270 nan 0.000 0.448 13 R N 1.404 121.846 120.500 -0.097 0.000 2.351 13 R HA 0.107 4.446 4.340 -0.000 0.000 0.318 13 R C -0.517 175.687 176.300 -0.160 0.000 1.055 13 R CA 0.409 56.446 56.100 -0.106 0.000 0.968 13 R CB 0.156 30.431 30.300 -0.041 0.000 0.974 13 R HN 0.665 nan 8.270 nan 0.000 0.439 14 T N -1.166 113.252 114.554 -0.226 0.000 2.887 14 T HA 0.146 4.496 4.350 -0.000 0.000 0.292 14 T C 0.888 175.439 174.700 -0.248 0.000 1.087 14 T CA -0.979 60.965 62.100 -0.261 0.000 1.009 14 T CB 1.651 70.285 68.868 -0.390 0.000 1.203 14 T HN 0.631 nan 8.240 nan 0.000 0.518 15 E N 0.418 120.485 120.200 -0.222 0.000 2.085 15 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 15 E C 2.165 178.636 176.600 -0.215 0.000 0.994 15 E CA 1.451 57.749 56.400 -0.171 0.000 0.801 15 E CB -0.495 29.127 29.700 -0.131 0.000 0.743 15 E HN 0.751 nan 8.360 nan 0.000 0.453 16 A N 1.138 123.734 122.820 -0.373 0.000 1.930 16 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 16 A C 2.397 179.734 177.584 -0.411 0.000 1.175 16 A CA 1.636 53.401 52.037 -0.453 0.000 0.627 16 A CB -0.695 17.801 19.000 -0.840 0.000 0.815 16 A HN 0.423 nan 8.150 nan 0.000 0.443 17 A N -0.348 122.150 122.820 -0.536 0.000 1.902 17 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 17 A C 2.027 179.538 177.584 -0.123 0.000 1.181 17 A CA 1.832 53.742 52.037 -0.212 0.000 0.623 17 A CB -0.520 18.321 19.000 -0.265 0.000 0.818 17 A HN 0.659 nan 8.150 nan 0.000 0.443 18 E N -0.509 119.611 120.200 -0.134 0.000 2.072 18 E HA -0.217 4.132 4.350 -0.000 0.000 0.191 18 E C 2.285 178.893 176.600 0.013 0.000 0.985 18 E CA 1.094 57.465 56.400 -0.050 0.000 0.801 18 E CB -0.141 29.548 29.700 -0.018 0.000 0.750 18 E HN 0.592 nan 8.360 nan 0.000 0.452 19 R N -0.206 120.293 120.500 -0.001 0.000 2.127 19 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 19 R C 1.703 178.049 176.300 0.077 0.000 1.134 19 R CA 1.650 57.773 56.100 0.037 0.000 0.975 19 R CB -0.269 30.047 30.300 0.026 0.000 0.865 19 R HN 0.266 nan 8.270 nan 0.000 0.447 20 C N 0.253 119.614 119.300 0.102 0.000 2.626 20 C HA 0.323 4.783 4.460 -0.000 0.000 0.266 20 C C 1.262 176.323 174.990 0.119 0.000 1.317 20 C CA 0.320 59.422 59.018 0.140 0.000 1.716 20 C CB -0.559 27.333 27.740 0.253 0.000 1.819 20 C HN 0.822 nan 8.230 nan 0.000 0.578 21 G N 1.071 109.933 108.800 0.104 0.000 2.160 21 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.251 21 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.251 21 G C -0.046 174.930 174.900 0.127 0.000 1.008 21 G CA -0.195 45.018 45.100 0.187 0.000 0.724 21 G HN 0.564 nan 8.290 nan 0.000 0.514 22 L N 0.456 121.617 121.223 -0.103 0.000 2.319 22 L HA 0.609 4.949 4.340 -0.000 0.000 0.280 22 L C 0.459 177.128 176.870 -0.334 0.000 1.099 22 L CA -0.365 54.464 54.840 -0.019 0.000 0.828 22 L CB 0.694 42.743 42.059 -0.016 0.000 1.150 22 L HN 0.304 nan 8.230 nan 0.000 0.442 23 H N 1.491 120.838 119.070 0.461 0.000 3.029 23 H HA 0.603 5.159 4.556 -0.000 0.000 0.358 23 H C 0.377 175.865 175.328 0.267 0.000 1.129 23 H CA 0.192 56.418 56.048 0.297 0.000 1.230 23 H CB 1.883 31.748 29.762 0.172 0.000 1.827 23 H HN 0.778 nan 8.280 nan 0.000 0.530 24 G N 1.134 110.111 108.800 0.295 0.000 2.512 24 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.240 24 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.240 24 G C -0.341 174.623 174.900 0.108 0.000 1.246 24 G CA -0.296 44.887 45.100 0.139 0.000 0.919 24 G HN 1.170 nan 8.290 nan 0.000 0.577 25 S N -0.557 115.101 115.700 -0.072 0.000 2.549 25 S HA 0.870 5.340 4.470 -0.000 0.000 0.297 25 S C -0.819 173.688 174.600 -0.156 0.000 1.115 25 S CA -0.289 57.951 58.200 0.068 0.000 1.059 25 S CB 2.047 65.324 63.200 0.129 0.000 1.046 25 S HN 1.167 nan 8.310 nan 0.000 0.506 26 Y N -0.446 120.114 120.300 0.433 0.000 2.625 26 Y HA 0.526 5.076 4.550 -0.000 0.000 0.338 26 Y C -0.588 175.311 175.900 -0.000 0.000 1.123 26 Y CA -1.238 57.011 58.100 0.249 0.000 1.046 26 Y CB 1.625 40.185 38.460 0.166 0.000 1.299 26 Y HN 0.574 nan 8.280 nan 0.000 0.464 27 V N 2.928 122.740 119.914 -0.169 0.000 2.439 27 V HA 0.317 4.436 4.120 -0.000 0.000 0.282 27 V C -0.795 175.189 176.094 -0.183 0.000 1.039 27 V CA -0.553 61.480 62.300 -0.445 0.000 0.913 27 V CB 1.332 32.719 31.823 -0.728 0.000 0.983 27 V HN 0.481 nan 8.190 nan 0.000 0.460 28 L N 6.495 127.626 121.223 -0.154 0.000 2.272 28 L HA 0.570 4.910 4.340 -0.000 0.000 0.289 28 L C -0.053 176.788 176.870 -0.048 0.000 1.032 28 L CA 0.035 54.799 54.840 -0.126 0.000 0.810 28 L CB 1.071 43.001 42.059 -0.214 0.000 1.205 28 L HN 0.678 nan 8.230 nan 0.000 0.422 29 R N 3.946 124.406 120.500 -0.065 0.000 2.445 29 R HA 0.666 5.006 4.340 -0.000 0.000 0.308 29 R C -1.637 174.643 176.300 -0.034 0.000 0.961 29 R CA -0.672 55.389 56.100 -0.065 0.000 0.862 29 R CB 1.491 31.728 30.300 -0.105 0.000 1.144 29 R HN 0.510 nan 8.270 nan 0.000 0.447 30 V N 4.960 124.879 119.914 0.008 0.000 2.318 30 V HA 0.253 4.373 4.120 -0.000 0.000 0.271 30 V C -0.065 176.048 176.094 0.032 0.000 1.030 30 V CA -0.332 61.992 62.300 0.040 0.000 0.844 30 V CB 1.018 32.882 31.823 0.069 0.000 1.015 30 V HN 0.858 nan 8.190 nan 0.000 0.460 31 E N 2.683 122.899 120.200 0.026 0.000 2.285 31 E HA 0.625 4.975 4.350 -0.000 0.000 0.254 31 E C 1.214 177.865 176.600 0.085 0.000 1.011 31 E CA -0.330 56.068 56.400 -0.003 0.000 0.873 31 E CB 1.512 31.162 29.700 -0.084 0.000 1.229 31 E HN 0.530 nan 8.360 nan 0.000 0.422 32 A N 0.668 123.514 122.820 0.044 0.000 1.908 32 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 32 A C 1.401 179.100 177.584 0.191 0.000 1.181 32 A CA 1.774 53.864 52.037 0.087 0.000 0.627 32 A CB -0.204 18.811 19.000 0.025 0.000 0.818 32 A HN 0.620 nan 8.150 nan 0.000 0.445 33 E N -1.802 118.418 120.200 0.033 0.000 2.641 33 E HA 0.134 4.484 4.350 -0.000 0.000 0.224 33 E C -0.123 176.118 176.600 -0.599 0.000 0.951 33 E CA -0.151 56.225 56.400 -0.040 0.000 1.102 33 E CB 0.549 30.226 29.700 -0.038 0.000 1.091 33 E HN 0.755 nan 8.360 nan 0.000 0.507 34 R N -0.332 119.591 120.500 -0.962 0.000 2.741 34 R HA 0.399 4.738 4.340 -0.000 0.000 0.276 34 R C -1.512 174.324 176.300 -0.773 0.000 1.028 34 R CA -0.805 54.639 56.100 -1.094 0.000 0.865 34 R CB 0.641 30.656 30.300 -0.476 0.000 1.268 34 R HN -0.139 nan 8.270 nan 0.000 0.475 35 L N 1.122 122.055 121.223 -0.484 0.000 2.307 35 L HA 0.523 4.863 4.340 -0.000 0.000 0.282 35 L C -0.425 176.440 176.870 -0.009 0.000 1.051 35 L CA -0.569 54.179 54.840 -0.153 0.000 0.804 35 L CB 2.055 44.007 42.059 -0.179 0.000 1.197 35 L HN 0.695 nan 8.230 nan 0.000 0.431 36 T N 3.419 117.962 114.554 -0.018 0.000 2.861 36 T HA 0.475 4.825 4.350 -0.000 0.000 0.287 36 T C -0.859 173.847 174.700 0.010 0.000 1.003 36 T CA -0.449 61.623 62.100 -0.048 0.000 0.977 36 T CB 2.025 70.824 68.868 -0.116 0.000 0.996 36 T HN 0.194 nan 8.240 nan 0.000 0.448 37 L N 4.161 125.393 121.223 0.016 0.000 2.282 37 L HA 0.729 5.069 4.340 -0.000 0.000 0.288 37 L C -1.511 175.351 176.870 -0.012 0.000 1.033 37 L CA -0.342 54.512 54.840 0.024 0.000 0.807 37 L CB 0.561 42.674 42.059 0.090 0.000 1.209 37 L HN 0.540 nan 8.230 nan 0.000 0.423 38 L N 3.541 124.781 121.223 0.028 0.000 2.333 38 L HA 0.760 5.100 4.340 -0.000 0.000 0.263 38 L C 0.016 177.000 176.870 0.190 0.000 1.014 38 L CA -0.351 54.519 54.840 0.049 0.000 0.820 38 L CB 2.214 44.245 42.059 -0.048 0.000 1.352 38 L HN 0.538 nan 8.230 nan 0.000 0.421 39 T N -0.147 114.519 114.554 0.187 0.000 2.916 39 T HA 0.657 5.006 4.350 -0.000 0.000 0.292 39 T C -0.919 173.863 174.700 0.136 0.000 1.064 39 T CA -0.502 61.724 62.100 0.210 0.000 1.011 39 T CB 1.555 70.584 68.868 0.267 0.000 1.152 39 T HN 0.253 nan 8.240 nan 0.000 0.510 40 V N 3.363 123.371 119.914 0.157 0.000 2.572 40 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 40 V C 1.350 177.497 176.094 0.089 0.000 1.039 40 V CA 0.480 62.861 62.300 0.136 0.000 1.055 40 V CB 0.695 32.611 31.823 0.155 0.000 0.969 40 V HN 1.046 nan 8.190 nan 0.000 0.482 41 G N 3.128 111.970 108.800 0.070 0.000 3.022 41 G HA2 0.451 4.410 3.960 -0.000 0.000 0.157 41 G HA3 0.451 4.410 3.960 -0.000 0.000 0.157 41 G C 1.105 176.031 174.900 0.043 0.000 1.468 41 G CA 0.152 45.283 45.100 0.052 0.000 1.058 41 G HN 0.870 nan 8.290 nan 0.000 0.581 42 A N -1.925 120.914 122.820 0.033 0.000 2.168 42 A HA 0.240 4.560 4.320 -0.000 0.000 0.215 42 A C 1.200 178.798 177.584 0.025 0.000 1.152 42 A CA 1.091 53.144 52.037 0.026 0.000 0.716 42 A CB -0.102 18.910 19.000 0.021 0.000 0.794 42 A HN 0.365 nan 8.150 nan 0.000 0.465 43 Q N -0.577 119.240 119.800 0.028 0.000 2.372 43 Q HA 0.305 4.645 4.340 -0.000 0.000 0.273 43 Q C 0.798 176.821 176.000 0.038 0.000 1.078 43 Q CA 0.437 56.256 55.803 0.027 0.000 0.806 43 Q CB 2.079 30.830 28.738 0.022 0.000 1.332 43 Q HN 0.346 nan 8.270 nan 0.000 0.435 44 S N 2.643 118.365 115.700 0.036 0.000 2.440 44 S HA -0.195 4.275 4.470 -0.000 0.000 0.238 44 S C 0.883 175.527 174.600 0.073 0.000 1.010 44 S CA 1.407 59.635 58.200 0.047 0.000 0.972 44 S CB 0.142 63.359 63.200 0.028 0.000 0.774 44 S HN 0.604 nan 8.310 nan 0.000 0.501 45 Q N 0.350 120.186 119.800 0.060 0.000 2.280 45 Q HA 0.484 4.823 4.340 -0.000 0.000 0.201 45 Q C -0.436 175.598 176.000 0.057 0.000 0.890 45 Q CA 0.106 55.950 55.803 0.067 0.000 0.947 45 Q CB 0.291 29.057 28.738 0.047 0.000 1.081 45 Q HN 0.642 nan 8.270 nan 0.000 0.502 46 I N 1.431 122.033 120.570 0.053 0.000 2.307 46 I HA 0.209 4.379 4.170 -0.000 0.000 0.289 46 I C -0.596 175.548 176.117 0.044 0.000 1.021 46 I CA -0.499 60.824 61.300 0.037 0.000 1.224 46 I CB 0.804 38.821 38.000 0.027 0.000 1.376 46 I HN -0.038 nan 8.210 nan 0.000 0.470 47 L N 7.052 128.288 121.223 0.022 0.000 2.326 47 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 47 L C 0.045 176.916 176.870 0.002 0.000 1.092 47 L CA -0.341 54.504 54.840 0.008 0.000 0.810 47 L CB 0.772 42.803 42.059 -0.047 0.000 1.153 47 L HN 0.578 nan 8.230 nan 0.000 0.439 48 E N 4.398 124.608 120.200 0.017 0.000 2.199 48 E HA 0.355 4.705 4.350 -0.000 0.000 0.265 48 E C -2.476 174.127 176.600 0.005 0.000 0.882 48 E CA -2.003 54.404 56.400 0.010 0.000 0.759 48 E CB 2.069 31.785 29.700 0.026 0.000 1.148 48 E HN 0.305 nan 8.360 nan 0.000 0.412 49 P HA 0.074 nan 4.420 nan 0.000 0.275 49 P C -0.088 177.183 177.300 -0.047 0.000 1.227 49 P CA 0.033 63.103 63.100 -0.050 0.000 0.781 49 P CB 1.400 33.053 31.700 -0.079 0.000 0.906 50 L N 1.667 122.851 121.223 -0.066 0.000 2.515 50 L HA 0.323 4.663 4.340 -0.000 0.000 0.202 50 L C 0.716 177.479 176.870 -0.178 0.000 1.056 50 L CA 0.459 55.258 54.840 -0.069 0.000 0.847 50 L CB 0.147 42.198 42.059 -0.013 0.000 1.131 50 L HN 0.268 nan 8.230 nan 0.000 0.484 51 L N -1.176 119.864 121.223 -0.305 0.000 2.434 51 L HA 0.473 4.812 4.340 -0.000 0.000 0.260 51 L C -1.085 175.320 176.870 -0.775 0.000 0.983 51 L CA -0.285 54.190 54.840 -0.608 0.000 0.820 51 L CB 2.464 43.999 42.059 -0.874 0.000 1.361 51 L HN -0.138 nan 8.230 nan 0.000 0.410 52 S N 0.473 115.654 115.700 -0.865 0.000 2.548 52 S HA 0.644 5.114 4.470 -0.000 0.000 0.286 52 S C -1.836 172.296 174.600 -0.779 0.000 1.098 52 S CA -0.608 57.190 58.200 -0.670 0.000 0.930 52 S CB 1.895 64.880 63.200 -0.358 0.000 1.070 52 S HN 0.427 nan 8.310 nan 0.000 0.480 53 W N 2.638 123.784 121.300 -0.258 0.000 2.543 53 W HA 0.311 4.971 4.660 -0.000 0.000 0.318 53 W C -3.059 173.261 176.519 -0.332 0.000 1.002 53 W CA -2.219 54.976 57.345 -0.249 0.000 1.302 53 W CB 1.036 30.319 29.460 -0.295 0.000 1.299 53 W HN 0.372 nan 8.180 nan 0.000 0.424 54 P HA -0.075 nan 4.420 nan 0.000 0.266 54 P C 0.645 177.890 177.300 -0.091 0.000 1.195 54 P CA 0.420 63.420 63.100 -0.167 0.000 0.768 54 P CB 0.766 32.424 31.700 -0.070 0.000 0.838 55 Y N 0.861 121.149 120.300 -0.020 0.000 2.274 55 Y HA -0.206 4.343 4.550 -0.000 0.000 0.290 55 Y C 2.538 178.450 175.900 0.020 0.000 1.145 55 Y CA 1.958 60.039 58.100 -0.032 0.000 1.203 55 Y CB -2.001 36.424 38.460 -0.058 0.000 0.984 55 Y HN 0.380 nan 8.280 nan 0.000 0.533 56 T N -2.135 112.514 114.554 0.158 0.000 2.849 56 T HA -0.175 4.175 4.350 -0.000 0.000 0.270 56 T C 1.496 176.262 174.700 0.109 0.000 1.066 56 T CA 1.399 63.566 62.100 0.113 0.000 1.130 56 T CB -0.638 68.272 68.868 0.071 0.000 0.864 56 T HN 0.385 nan 8.240 nan 0.000 0.481 57 L N 0.054 121.348 121.223 0.117 0.000 2.640 57 L HA 0.439 4.779 4.340 -0.000 0.000 0.230 57 L C 0.321 177.297 176.870 0.176 0.000 1.123 57 L CA -0.281 54.639 54.840 0.133 0.000 0.900 57 L CB -0.030 42.104 42.059 0.125 0.000 1.146 57 L HN 0.204 nan 8.230 nan 0.000 0.484 58 L N 0.233 121.566 121.223 0.183 0.000 2.290 58 L HA 0.243 4.583 4.340 -0.000 0.000 0.284 58 L C 1.248 178.240 176.870 0.203 0.000 1.078 58 L CA -0.152 54.816 54.840 0.213 0.000 0.815 58 L CB 1.364 43.551 42.059 0.212 0.000 1.162 58 L HN 0.149 nan 8.230 nan 0.000 0.435 59 R N 2.463 123.078 120.500 0.193 0.000 2.100 59 R HA 0.087 4.427 4.340 -0.000 0.000 0.220 59 R C 0.057 176.435 176.300 0.129 0.000 1.091 59 R CA 0.719 56.903 56.100 0.140 0.000 0.986 59 R CB 0.148 30.515 30.300 0.111 0.000 0.888 59 R HN 0.646 nan 8.270 nan 0.000 0.444 60 R N -0.999 119.604 120.500 0.173 0.000 2.728 60 R HA 0.276 4.616 4.340 -0.000 0.000 0.274 60 R C -1.768 174.675 176.300 0.238 0.000 1.032 60 R CA -1.074 55.094 56.100 0.113 0.000 0.866 60 R CB 0.896 31.204 30.300 0.014 0.000 1.263 60 R HN 0.005 nan 8.270 nan 0.000 0.475 61 Y N -1.906 118.451 120.300 0.096 0.000 2.609 61 Y HA 0.881 5.431 4.550 -0.000 0.000 0.336 61 Y C -0.714 175.255 175.900 0.115 0.000 1.129 61 Y CA -0.559 57.575 58.100 0.057 0.000 1.040 61 Y CB 1.694 40.226 38.460 0.119 0.000 1.310 61 Y HN 1.109 nan 8.280 nan 0.000 0.460 62 G N 1.099 109.934 108.800 0.058 0.000 2.495 62 G HA2 0.684 4.643 3.960 -0.000 0.000 0.294 62 G HA3 0.684 4.643 3.960 -0.000 0.000 0.294 62 G C -2.140 172.722 174.900 -0.064 0.000 1.397 62 G CA -1.155 43.955 45.100 0.016 0.000 0.790 62 G HN 1.012 nan 8.290 nan 0.000 0.486 63 R N -0.316 120.129 120.500 -0.092 0.000 2.716 63 R HA 0.743 5.083 4.340 -0.000 0.000 0.271 63 R C -1.835 174.433 176.300 -0.053 0.000 1.028 63 R CA -0.552 55.560 56.100 0.021 0.000 0.883 63 R CB 1.130 31.564 30.300 0.223 0.000 1.250 63 R HN 0.790 nan 8.270 nan 0.000 0.465 64 D N -0.412 119.990 120.400 0.003 0.000 2.837 64 D HA 0.319 4.959 4.640 -0.000 0.000 0.294 64 D C -0.052 176.259 176.300 0.019 0.000 1.158 64 D CA -0.789 53.202 54.000 -0.015 0.000 1.073 64 D CB 0.651 41.436 40.800 -0.026 0.000 1.419 64 D HN 0.529 nan 8.370 nan 0.000 0.584 65 K N -0.857 119.551 120.400 0.012 0.000 2.504 65 K HA 0.090 4.410 4.320 -0.000 0.000 0.195 65 K C 1.284 177.911 176.600 0.044 0.000 1.036 65 K CA 1.038 57.341 56.287 0.027 0.000 0.984 65 K CB 0.027 32.538 32.500 0.018 0.000 0.788 65 K HN 0.361 nan 8.250 nan 0.000 0.488 66 V N -2.579 117.364 119.914 0.048 0.000 3.485 66 V HA 0.271 4.391 4.120 -0.000 0.000 0.280 66 V C -0.217 175.930 176.094 0.089 0.000 1.495 66 V CA -0.450 61.887 62.300 0.062 0.000 1.018 66 V CB 0.012 31.861 31.823 0.044 0.000 0.818 66 V HN 0.150 nan 8.190 nan 0.000 0.436 67 M N -0.766 118.894 119.600 0.099 0.000 2.721 67 M HA 0.811 5.291 4.480 -0.000 0.000 0.271 67 M C -1.549 174.888 176.300 0.228 0.000 1.259 67 M CA -0.920 54.471 55.300 0.151 0.000 0.835 67 M CB 1.712 34.366 32.600 0.090 0.000 1.689 67 M HN 0.030 nan 8.290 nan 0.000 0.470 68 F N 0.257 120.291 119.950 0.140 0.000 2.540 68 F HA 0.869 5.396 4.527 -0.000 0.000 0.317 68 F C -1.101 174.833 175.800 0.222 0.000 1.104 68 F CA -0.222 57.888 58.000 0.184 0.000 0.913 68 F CB 2.021 41.134 39.000 0.189 0.000 1.170 68 F HN 0.926 nan 8.300 nan 0.000 0.450 69 S N 5.544 120.863 115.700 -0.635 0.000 2.546 69 S HA 0.847 5.316 4.470 -0.000 0.000 0.274 69 S C -1.492 172.854 174.600 -0.423 0.000 1.121 69 S CA -0.429 57.519 58.200 -0.420 0.000 0.887 69 S CB 0.920 63.960 63.200 -0.266 0.000 1.094 69 S HN 0.678 nan 8.310 nan 0.000 0.474 70 F N 0.849 120.659 119.950 -0.234 0.000 2.643 70 F HA 0.784 5.311 4.527 -0.000 0.000 0.314 70 F C -0.804 174.979 175.800 -0.028 0.000 1.096 70 F CA -0.939 57.000 58.000 -0.102 0.000 0.953 70 F CB 1.281 40.249 39.000 -0.053 0.000 1.345 70 F HN 0.542 nan 8.300 nan 0.000 0.468 71 E N 1.429 121.789 120.200 0.268 0.000 2.199 71 E HA 0.698 5.048 4.350 -0.000 0.000 0.265 71 E C -1.350 175.438 176.600 0.312 0.000 0.882 71 E CA -1.139 55.364 56.400 0.172 0.000 0.759 71 E CB 1.894 31.643 29.700 0.082 0.000 1.148 71 E HN 1.029 nan 8.360 nan 0.000 0.412 72 A N 3.151 126.181 122.820 0.350 0.000 2.310 72 A HA 0.657 4.976 4.320 -0.000 0.000 0.299 72 A C 0.411 178.164 177.584 0.282 0.000 1.147 72 A CA 0.039 52.317 52.037 0.402 0.000 0.818 72 A CB 1.150 20.527 19.000 0.628 0.000 1.096 72 A HN 0.689 nan 8.150 nan 0.000 0.495 73 G N 0.078 109.025 108.800 0.246 0.000 2.616 73 G HA2 0.356 4.316 3.960 -0.000 0.000 0.268 73 G HA3 0.356 4.316 3.960 -0.000 0.000 0.268 73 G C 0.686 175.686 174.900 0.168 0.000 1.213 73 G CA -0.584 44.619 45.100 0.172 0.000 0.926 73 G HN 0.813 nan 8.290 nan 0.000 0.523 74 R N -0.557 120.015 120.500 0.119 0.000 2.152 74 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 74 R C 2.297 178.654 176.300 0.096 0.000 1.117 74 R CA 0.869 57.030 56.100 0.102 0.000 0.981 74 R CB -0.025 30.317 30.300 0.071 0.000 0.870 74 R HN 0.403 nan 8.270 nan 0.000 0.451 75 R N -0.026 120.527 120.500 0.090 0.000 2.313 75 R HA 0.112 4.452 4.340 -0.000 0.000 0.199 75 R C 0.242 176.581 176.300 0.065 0.000 0.958 75 R CA -0.183 55.956 56.100 0.065 0.000 1.047 75 R CB 0.050 30.380 30.300 0.050 0.000 0.955 75 R HN 0.108 nan 8.270 nan 0.000 0.481 76 C N 2.211 121.579 119.300 0.113 0.000 2.653 76 C HA 0.066 4.526 4.460 -0.000 0.000 0.421 76 C C -0.614 174.394 174.990 0.031 0.000 1.334 76 C CA -1.384 57.693 59.018 0.098 0.000 1.885 76 C CB 1.078 28.992 27.740 0.290 0.000 2.645 76 C HN 0.304 nan 8.230 nan 0.000 0.601 77 P HA -0.144 nan 4.420 nan 0.000 0.218 77 P C 1.395 178.670 177.300 -0.042 0.000 1.146 77 P CA 1.912 64.958 63.100 -0.089 0.000 0.820 77 P CB -0.146 31.445 31.700 -0.182 0.000 0.778 78 S N -1.855 113.835 115.700 -0.017 0.000 2.522 78 S HA 0.250 4.720 4.470 -0.000 0.000 0.227 78 S C 1.218 175.972 174.600 0.256 0.000 0.986 78 S CA 0.349 58.649 58.200 0.167 0.000 0.929 78 S CB -1.267 62.172 63.200 0.398 0.000 0.769 78 S HN 0.456 nan 8.310 nan 0.000 0.529 79 G N 1.931 110.852 108.800 0.201 0.000 2.860 79 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.553 79 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.553 79 G C -3.087 171.976 174.900 0.272 0.000 1.439 79 G CA -0.514 44.701 45.100 0.191 0.000 0.879 79 G HN 0.440 nan 8.290 nan 0.000 0.545 80 P HA 0.598 nan 4.420 nan 0.000 0.276 80 P C 0.719 178.088 177.300 0.116 0.000 1.244 80 P CA 1.186 64.393 63.100 0.178 0.000 0.801 80 P CB 1.432 33.196 31.700 0.107 0.000 1.006 81 G N -0.064 108.788 108.800 0.087 0.000 2.331 81 G HA2 0.036 3.996 3.960 -0.000 0.000 0.402 81 G HA3 0.036 3.996 3.960 -0.000 0.000 0.402 81 G C -1.279 173.527 174.900 -0.157 0.000 1.275 81 G CA -0.749 44.309 45.100 -0.070 0.000 1.003 81 G HN 0.552 nan 8.290 nan 0.000 0.500 82 T N 0.747 115.097 114.554 -0.340 0.000 2.799 82 T HA 0.635 4.985 4.350 -0.000 0.000 0.286 82 T C -0.809 173.442 174.700 -0.748 0.000 0.973 82 T CA 0.276 62.141 62.100 -0.391 0.000 1.035 82 T CB 0.659 69.351 68.868 -0.293 0.000 0.932 82 T HN 0.426 nan 8.240 nan 0.000 0.469 83 F N 1.660 121.163 119.950 -0.745 0.000 2.467 83 F HA 0.499 5.025 4.527 -0.000 0.000 0.336 83 F C 0.690 175.900 175.800 -0.984 0.000 1.123 83 F CA -0.707 56.713 58.000 -0.967 0.000 0.964 83 F CB 2.122 40.331 39.000 -1.319 0.000 1.136 83 F HN 0.381 nan 8.300 nan 0.000 0.447 84 T N 4.013 118.094 114.554 -0.789 0.000 2.881 84 T HA 0.619 4.969 4.350 -0.000 0.000 0.290 84 T C -1.272 173.040 174.700 -0.646 0.000 1.000 84 T CA -0.619 61.170 62.100 -0.518 0.000 0.978 84 T CB 0.876 69.553 68.868 -0.319 0.000 0.997 84 T HN 0.174 nan 8.240 nan 0.000 0.443 85 F N 1.899 121.892 119.950 0.072 0.000 2.529 85 F HA 0.425 4.952 4.527 -0.000 0.000 0.320 85 F C 0.308 176.197 175.800 0.149 0.000 1.118 85 F CA -1.229 56.860 58.000 0.150 0.000 0.915 85 F CB 1.721 40.858 39.000 0.228 0.000 1.161 85 F HN 0.215 nan 8.300 nan 0.000 0.445 86 Q N 1.950 121.926 119.800 0.293 0.000 2.304 86 Q HA 0.458 4.798 4.340 -0.000 0.000 0.260 86 Q C -0.053 176.089 176.000 0.238 0.000 0.965 86 Q CA 0.055 55.985 55.803 0.212 0.000 0.898 86 Q CB 1.592 30.424 28.738 0.157 0.000 1.196 86 Q HN 0.773 nan 8.270 nan 0.000 0.402 87 T N -0.991 113.678 114.554 0.191 0.000 3.128 87 T HA 0.444 4.794 4.350 -0.000 0.000 0.363 87 T C -0.658 174.119 174.700 0.130 0.000 1.610 87 T CA 0.083 62.288 62.100 0.174 0.000 1.126 87 T CB 0.810 69.787 68.868 0.181 0.000 1.416 87 T HN 0.454 nan 8.240 nan 0.000 0.480 88 A N 2.563 125.452 122.820 0.115 0.000 2.251 88 A HA 0.262 4.582 4.320 -0.000 0.000 0.209 88 A C 1.368 179.001 177.584 0.082 0.000 1.187 88 A CA 0.363 52.454 52.037 0.090 0.000 0.823 88 A CB -0.133 18.916 19.000 0.083 0.000 0.846 88 A HN 0.792 nan 8.150 nan 0.000 0.486 89 Q N -0.573 119.274 119.800 0.079 0.000 2.204 89 Q HA 0.143 4.482 4.340 -0.000 0.000 0.209 89 Q C 1.636 177.586 176.000 -0.083 0.000 0.861 89 Q CA 0.167 55.985 55.803 0.026 0.000 0.971 89 Q CB 0.381 29.169 28.738 0.085 0.000 1.095 89 Q HN 0.605 nan 8.270 nan 0.000 0.486 90 G N 1.570 110.380 108.800 0.017 0.000 2.442 90 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 90 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 90 G C 1.322 176.288 174.900 0.109 0.000 1.141 90 G CA 0.924 46.081 45.100 0.095 0.000 0.763 90 G HN 0.294 nan 8.290 nan 0.000 0.554 91 N N 0.816 119.560 118.700 0.073 0.000 2.188 91 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 91 N C 1.707 177.276 175.510 0.099 0.000 1.018 91 N CA 1.309 54.423 53.050 0.108 0.000 0.858 91 N CB -0.184 38.342 38.487 0.064 0.000 0.989 91 N HN 0.150 nan 8.380 nan 0.000 0.426 92 D N 0.110 120.508 120.400 -0.003 0.000 2.117 92 D HA -0.104 4.535 4.640 -0.000 0.000 0.197 92 D C 1.984 178.142 176.300 -0.237 0.000 0.987 92 D CA 0.833 54.812 54.000 -0.036 0.000 0.829 92 D CB -0.253 40.587 40.800 0.067 0.000 0.961 92 D HN 0.389 nan 8.370 nan 0.000 0.460 93 I N 0.055 120.253 120.570 -0.621 0.000 2.179 93 I HA -0.245 3.924 4.170 -0.000 0.000 0.242 93 I C 2.263 178.111 176.117 -0.448 0.000 1.088 93 I CA 0.703 61.469 61.300 -0.890 0.000 1.357 93 I CB -0.270 36.950 38.000 -1.300 0.000 1.051 93 I HN -0.099 nan 8.210 nan 0.000 0.409 94 F N 1.781 121.591 119.950 -0.234 0.000 2.095 94 F HA -0.278 4.248 4.527 -0.000 0.000 0.298 94 F C 2.690 178.541 175.800 0.084 0.000 1.104 94 F CA 1.714 59.805 58.000 0.152 0.000 1.232 94 F CB -0.261 38.914 39.000 0.292 0.000 0.987 94 F HN 0.042 nan 8.300 nan 0.000 0.475 95 Q N 0.517 120.399 119.800 0.137 0.000 2.084 95 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 95 Q C 2.548 178.498 176.000 -0.084 0.000 0.978 95 Q CA 1.482 57.305 55.803 0.034 0.000 0.844 95 Q CB -1.191 27.619 28.738 0.119 0.000 0.898 95 Q HN 0.552 nan 8.270 nan 0.000 0.426 96 A N 0.466 123.241 122.820 -0.076 0.000 1.908 96 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 96 A C 2.453 179.934 177.584 -0.173 0.000 1.181 96 A CA 1.663 53.659 52.037 -0.068 0.000 0.627 96 A CB -0.672 18.344 19.000 0.026 0.000 0.818 96 A HN 0.213 nan 8.150 nan 0.000 0.445 97 V N -0.074 119.660 119.914 -0.300 0.000 2.427 97 V HA -0.221 3.898 4.120 -0.000 0.000 0.248 97 V C 2.432 178.205 176.094 -0.536 0.000 1.051 97 V CA 2.032 64.036 62.300 -0.494 0.000 1.048 97 V CB -0.740 30.688 31.823 -0.659 0.000 0.666 97 V HN 0.591 nan 8.190 nan 0.000 0.456 98 E N 0.039 119.990 120.200 -0.415 0.000 2.058 98 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 98 E C 2.335 178.834 176.600 -0.168 0.000 0.997 98 E CA 2.008 58.245 56.400 -0.271 0.000 0.801 98 E CB -0.243 29.286 29.700 -0.286 0.000 0.746 98 E HN 0.578 nan 8.360 nan 0.000 0.450 99 T N 0.847 115.317 114.554 -0.139 0.000 2.708 99 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 99 T C 1.945 176.609 174.700 -0.061 0.000 1.037 99 T CA 1.301 63.370 62.100 -0.053 0.000 1.146 99 T CB -0.263 68.584 68.868 -0.036 0.000 0.865 99 T HN 0.259 nan 8.240 nan 0.000 0.435 100 A N 1.147 123.875 122.820 -0.153 0.000 1.892 100 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 100 A C 2.303 179.755 177.584 -0.220 0.000 1.188 100 A CA 1.450 53.391 52.037 -0.161 0.000 0.631 100 A CB -0.844 18.054 19.000 -0.170 0.000 0.822 100 A HN 0.534 nan 8.150 nan 0.000 0.447 101 I N -1.688 118.654 120.570 -0.380 0.000 2.252 101 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 101 I C 2.519 178.583 176.117 -0.088 0.000 1.102 101 I CA 1.745 62.868 61.300 -0.296 0.000 1.385 101 I CB -0.461 37.347 38.000 -0.320 0.000 1.064 101 I HN 0.585 nan 8.210 nan 0.000 0.414 102 H N 1.324 120.320 119.070 -0.123 0.000 2.290 102 H HA -0.034 4.522 4.556 -0.000 0.000 0.298 102 H C 0.634 175.933 175.328 -0.048 0.000 1.087 102 H CA 1.590 57.599 56.048 -0.066 0.000 1.291 102 H CB 0.280 30.008 29.762 -0.057 0.000 1.369 102 H HN 0.137 nan 8.280 nan 0.000 0.492 103 R N 0.000 120.433 120.500 -0.111 0.000 2.786 103 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 103 R CA 0.000 56.037 56.100 -0.105 0.000 0.921 103 R CB 0.000 30.219 30.300 -0.135 0.000 0.687 103 R HN 0.000 nan 8.270 nan 0.000 0.535