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 3n5b_1_B DATA FIRST_RESID 6 DATA SEQUENCE SETYINHPTW GLLYRICMVD ESQDLFTTLY AQRLFFLVGN DIKAIKFQPI DATA SEQUENCE GRTEARMLLE NRLRNLRRNG QSQEYDQLQS VFQRTF 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.583 174.600 -0.029 0.000 1.055 6 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 6 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 7 E N 2.145 122.349 120.200 0.007 0.000 2.366 7 E HA 0.410 4.750 4.350 -0.017 0.000 0.266 7 E C -0.440 176.047 176.600 -0.189 0.000 1.015 7 E CA 0.205 56.571 56.400 -0.056 0.000 0.906 7 E CB 0.754 30.514 29.700 0.099 0.000 0.979 7 E HN 0.595 nan 8.360 nan 0.000 0.443 8 T N 3.125 117.433 114.554 -0.410 0.000 2.848 8 T HA 0.429 4.769 4.350 -0.017 0.000 0.285 8 T C -1.192 173.271 174.700 -0.395 0.000 0.995 8 T CA -0.631 61.308 62.100 -0.268 0.000 0.970 8 T CB 0.435 69.215 68.868 -0.146 0.000 0.976 8 T HN 0.259 nan 8.240 nan 0.000 0.441 9 Y N 1.973 122.459 120.300 0.309 0.000 2.570 9 Y HA 0.793 5.334 4.550 -0.015 0.000 0.345 9 Y C -0.113 175.928 175.900 0.235 0.000 1.014 9 Y CA -1.386 56.916 58.100 0.337 0.000 1.063 9 Y CB 1.515 40.096 38.460 0.202 0.000 1.272 9 Y HN 0.609 nan 8.280 nan 0.000 0.477 10 I N -1.497 119.214 120.570 0.234 0.000 3.102 10 I HA 0.513 4.673 4.170 -0.017 0.000 0.310 10 I C -1.435 174.708 176.117 0.043 0.000 1.246 10 I CA -1.146 60.174 61.300 0.033 0.000 0.979 10 I CB 2.043 39.890 38.000 -0.257 0.000 1.267 10 I HN 0.431 nan 8.210 nan 0.000 0.451 11 N N 1.818 120.550 118.700 0.054 0.000 2.419 11 N HA 0.209 4.939 4.740 -0.017 0.000 0.277 11 N C -1.357 174.153 175.510 0.001 0.000 1.006 11 N CA -0.338 52.737 53.050 0.042 0.000 0.923 11 N CB 0.758 39.270 38.487 0.042 0.000 1.140 11 N HN 0.675 nan 8.380 nan 0.000 0.488 12 H N 4.283 123.214 119.070 -0.232 0.000 2.527 12 H HA 0.237 4.783 4.556 -0.017 0.000 0.321 12 H C -1.694 173.427 175.328 -0.346 0.000 1.087 12 H CA -1.524 54.168 56.048 -0.592 0.000 1.337 12 H CB 1.653 30.950 29.762 -0.774 0.000 1.440 12 H HN 0.358 nan 8.280 nan 0.000 0.490 13 P HA -0.109 nan 4.420 nan 0.000 0.218 13 P C 1.040 178.250 177.300 -0.149 0.000 1.148 13 P CA 1.336 64.308 63.100 -0.213 0.000 0.822 13 P CB 0.462 32.011 31.700 -0.251 0.000 0.784 14 T N -2.598 111.892 114.554 -0.107 0.000 2.925 14 T HA -0.001 4.339 4.350 -0.017 0.000 0.245 14 T C 1.240 175.704 174.700 -0.394 0.000 1.025 14 T CA 0.606 62.447 62.100 -0.432 0.000 1.149 14 T CB -0.429 67.814 68.868 -1.042 0.000 0.866 14 T HN 0.106 nan 8.240 nan 0.000 0.437 15 W N 1.616 122.878 121.300 -0.064 0.000 3.003 15 W HA 0.390 5.040 4.660 -0.016 0.000 0.257 15 W C 1.638 178.179 176.519 0.036 0.000 1.308 15 W CA 0.513 57.786 57.345 -0.121 0.000 1.529 15 W CB -0.916 28.346 29.460 -0.330 0.000 1.115 15 W HN 0.532 nan 8.180 nan 0.000 0.659 16 G N 1.354 110.266 108.800 0.186 0.000 2.498 16 G HA2 -0.309 3.641 3.960 -0.017 0.000 0.245 16 G HA3 -0.309 3.641 3.960 -0.017 0.000 0.245 16 G C -0.839 174.118 174.900 0.095 0.000 1.204 16 G CA -0.344 44.889 45.100 0.221 0.000 0.933 16 G HN 0.021 nan 8.290 nan 0.000 0.574 17 L N 1.149 122.348 121.223 -0.040 0.000 2.410 17 L HA 0.639 4.969 4.340 -0.017 0.000 0.273 17 L C 0.454 177.269 176.870 -0.092 0.000 1.144 17 L CA 0.180 54.945 54.840 -0.125 0.000 0.863 17 L CB 0.282 42.198 42.059 -0.238 0.000 1.140 17 L HN 0.508 nan 8.230 nan 0.000 0.463 18 L N 5.293 126.577 121.223 0.102 0.000 2.334 18 L HA 0.440 4.770 4.340 -0.017 0.000 0.273 18 L C -1.181 176.027 176.870 0.563 0.000 1.013 18 L CA -0.996 53.997 54.840 0.254 0.000 0.816 18 L CB 1.542 43.721 42.059 0.199 0.000 1.278 18 L HN 0.500 nan 8.230 nan 0.000 0.431 19 Y N 2.064 122.615 120.300 0.418 0.000 2.364 19 Y HA 0.413 4.953 4.550 -0.016 0.000 0.340 19 Y C -0.107 175.874 175.900 0.135 0.000 0.975 19 Y CA -1.169 57.111 58.100 0.300 0.000 1.089 19 Y CB 1.317 39.902 38.460 0.209 0.000 1.192 19 Y HN 0.530 nan 8.280 nan 0.000 0.454 20 R N 7.261 127.328 120.500 -0.722 0.000 2.351 20 R HA 0.209 4.539 4.340 -0.017 0.000 0.318 20 R C 0.776 176.395 176.300 -1.135 0.000 1.055 20 R CA 0.427 55.828 56.100 -1.166 0.000 0.968 20 R CB 0.025 29.662 30.300 -1.105 0.000 0.974 20 R HN 0.994 nan 8.270 nan 0.000 0.439 21 I N 1.686 121.847 120.570 -0.681 0.000 3.035 21 I HA 0.160 4.320 4.170 -0.017 0.000 0.271 21 I C 0.096 176.061 176.117 -0.253 0.000 1.190 21 I CA -0.350 60.710 61.300 -0.401 0.000 1.472 21 I CB 0.159 38.115 38.000 -0.073 0.000 1.116 21 I HN 0.532 nan 8.210 nan 0.000 0.443 22 C N -0.776 118.360 119.300 -0.272 0.000 3.307 22 C HA 0.570 5.020 4.460 -0.017 0.000 0.333 22 C C -0.467 174.395 174.990 -0.213 0.000 1.291 22 C CA -1.103 57.796 59.018 -0.198 0.000 1.273 22 C CB 1.291 28.976 27.740 -0.092 0.000 1.580 22 C HN 0.393 nan 8.230 nan 0.000 0.481 23 M N 3.015 122.519 119.600 -0.160 0.000 2.151 23 M HA 0.291 4.761 4.480 -0.017 0.000 0.349 23 M C 0.584 176.838 176.300 -0.076 0.000 1.284 23 M CA -0.122 55.102 55.300 -0.127 0.000 1.173 23 M CB 1.137 33.674 32.600 -0.105 0.000 1.469 23 M HN 0.788 nan 8.290 nan 0.000 0.439 24 V N 3.607 123.485 119.914 -0.060 0.000 2.307 24 V HA -0.170 3.940 4.120 -0.017 0.000 0.245 24 V C 0.506 176.586 176.094 -0.023 0.000 1.045 24 V CA 2.059 64.340 62.300 -0.032 0.000 1.024 24 V CB -0.689 31.126 31.823 -0.013 0.000 0.651 24 V HN 0.999 nan 8.190 nan 0.000 0.449 25 D N -2.963 117.425 120.400 -0.019 0.000 2.970 25 D HA 0.066 4.696 4.640 -0.017 0.000 0.344 25 D C 0.962 177.255 176.300 -0.012 0.000 1.365 25 D CA 0.017 54.009 54.000 -0.014 0.000 0.910 25 D CB -0.058 40.738 40.800 -0.007 0.000 1.445 25 D HN -0.008 nan 8.370 nan 0.000 0.532 26 E N 0.419 120.615 120.200 -0.007 0.000 2.118 26 E HA -0.216 4.124 4.350 -0.017 0.000 0.195 26 E C 1.387 177.988 176.600 0.000 0.000 0.992 26 E CA 2.379 58.777 56.400 -0.005 0.000 0.804 26 E CB -0.682 29.016 29.700 -0.003 0.000 0.741 26 E HN 0.430 nan 8.360 nan 0.000 0.458 27 S N -1.159 114.543 115.700 0.003 0.000 2.556 27 S HA 0.136 4.596 4.470 -0.017 0.000 0.216 27 S C 0.650 175.260 174.600 0.018 0.000 0.970 27 S CA -0.371 57.834 58.200 0.009 0.000 0.912 27 S CB 0.177 63.381 63.200 0.007 0.000 0.790 27 S HN 0.220 nan 8.310 nan 0.000 0.504 28 Q N 0.572 120.383 119.800 0.018 0.000 2.284 28 Q HA 0.453 4.783 4.340 -0.017 0.000 0.269 28 Q C -2.289 173.723 176.000 0.020 0.000 1.026 28 Q CA -0.473 55.350 55.803 0.034 0.000 0.831 28 Q CB 1.661 30.416 28.738 0.028 0.000 1.322 28 Q HN 0.224 nan 8.270 nan 0.000 0.419 29 D N 2.374 122.807 120.400 0.055 0.000 2.457 29 D HA 0.363 4.993 4.640 -0.017 0.000 0.240 29 D C -1.311 174.990 176.300 0.002 0.000 1.041 29 D CA -0.510 53.458 54.000 -0.053 0.000 0.861 29 D CB 2.092 42.800 40.800 -0.153 0.000 1.394 29 D HN 0.369 nan 8.370 nan 0.000 0.473 30 L N 2.049 123.195 121.223 -0.128 0.000 2.272 30 L HA 0.506 4.836 4.340 -0.017 0.000 0.289 30 L C -1.515 175.268 176.870 -0.144 0.000 1.032 30 L CA -0.171 54.674 54.840 0.008 0.000 0.810 30 L CB 0.310 42.383 42.059 0.023 0.000 1.205 30 L HN 0.191 nan 8.230 nan 0.000 0.422 31 F N 2.529 122.583 119.950 0.173 0.000 2.538 31 F HA 0.669 5.187 4.527 -0.014 0.000 0.325 31 F C 0.547 176.456 175.800 0.182 0.000 1.066 31 F CA -0.423 57.671 58.000 0.157 0.000 0.946 31 F CB 2.346 41.492 39.000 0.243 0.000 1.199 31 F HN 0.415 nan 8.300 nan 0.000 0.473 32 T N 0.253 114.970 114.554 0.273 0.000 2.916 32 T HA 0.445 4.785 4.350 -0.017 0.000 0.292 32 T C -0.708 174.003 174.700 0.018 0.000 1.055 32 T CA -0.676 61.399 62.100 -0.041 0.000 1.009 32 T CB 1.023 69.740 68.868 -0.252 0.000 1.118 32 T HN 0.711 nan 8.240 nan 0.000 0.497 33 T N 2.946 117.409 114.554 -0.152 0.000 2.870 33 T HA 0.317 4.657 4.350 -0.017 0.000 0.300 33 T C 1.616 176.241 174.700 -0.125 0.000 0.989 33 T CA -0.539 61.503 62.100 -0.096 0.000 1.139 33 T CB 0.327 69.108 68.868 -0.145 0.000 0.920 33 T HN 0.512 nan 8.240 nan 0.000 0.537 34 L N 1.502 122.623 121.223 -0.169 0.000 2.270 34 L HA 0.074 4.404 4.340 -0.017 0.000 0.210 34 L C 1.537 178.323 176.870 -0.141 0.000 1.104 34 L CA 0.773 55.476 54.840 -0.228 0.000 0.804 34 L CB -0.309 41.520 42.059 -0.384 0.000 0.937 34 L HN 0.695 nan 8.230 nan 0.000 0.450 35 Y N -0.392 119.911 120.300 0.004 0.000 2.458 35 Y HA 0.418 4.958 4.550 -0.016 0.000 0.254 35 Y C 1.008 176.908 175.900 -0.001 0.000 1.120 35 Y CA -0.703 57.400 58.100 0.004 0.000 1.282 35 Y CB -0.112 38.365 38.460 0.028 0.000 1.109 35 Y HN -0.034 nan 8.280 nan 0.000 0.526 36 A N 0.085 122.967 122.820 0.104 0.000 2.374 36 A HA 0.696 5.006 4.320 -0.017 0.000 0.317 36 A C -0.996 176.537 177.584 -0.085 0.000 1.094 36 A CA -0.655 51.393 52.037 0.019 0.000 0.765 36 A CB 1.346 20.340 19.000 -0.009 0.000 1.268 36 A HN 0.044 nan 8.150 nan 0.000 0.438 37 Q N 0.595 120.344 119.800 -0.084 0.000 2.413 37 Q HA 0.613 4.943 4.340 -0.017 0.000 0.258 37 Q C -0.888 175.039 176.000 -0.122 0.000 1.037 37 Q CA -0.070 55.666 55.803 -0.112 0.000 0.764 37 Q CB 0.669 29.370 28.738 -0.062 0.000 1.217 37 Q HN 0.615 nan 8.270 nan 0.000 0.490 38 R N 3.271 123.661 120.500 -0.184 0.000 2.522 38 R HA 0.547 4.877 4.340 -0.017 0.000 0.283 38 R C -1.995 174.000 176.300 -0.508 0.000 1.074 38 R CA -0.244 55.646 56.100 -0.350 0.000 0.925 38 R CB 0.858 30.959 30.300 -0.331 0.000 1.205 38 R HN 0.636 nan 8.270 nan 0.000 0.436 39 L N 4.385 125.197 121.223 -0.685 0.000 2.334 39 L HA 0.683 5.013 4.340 -0.017 0.000 0.270 39 L C -0.692 175.556 176.870 -1.037 0.000 1.018 39 L CA -0.895 53.484 54.840 -0.768 0.000 0.811 39 L CB 1.294 42.838 42.059 -0.858 0.000 1.271 39 L HN 0.501 nan 8.230 nan 0.000 0.443 40 F N 0.599 120.186 119.950 -0.606 0.000 2.551 40 F HA 0.631 5.149 4.527 -0.015 0.000 0.316 40 F C -0.626 174.742 175.800 -0.719 0.000 1.089 40 F CA -0.525 57.238 58.000 -0.396 0.000 0.915 40 F CB 1.840 40.739 39.000 -0.168 0.000 1.186 40 F HN 0.067 nan 8.300 nan 0.000 0.456 41 F N 2.522 122.655 119.950 0.304 0.000 2.569 41 F HA 0.520 5.037 4.527 -0.017 0.000 0.312 41 F C -0.936 175.074 175.800 0.351 0.000 1.109 41 F CA -0.951 57.241 58.000 0.321 0.000 0.919 41 F CB 1.764 41.010 39.000 0.410 0.000 1.211 41 F HN 0.183 nan 8.300 nan 0.000 0.446 42 L N 3.979 125.464 121.223 0.436 0.000 2.276 42 L HA 0.786 5.116 4.340 -0.017 0.000 0.286 42 L C -0.984 176.069 176.870 0.304 0.000 1.061 42 L CA -0.426 54.605 54.840 0.317 0.000 0.807 42 L CB 1.125 43.300 42.059 0.192 0.000 1.177 42 L HN 0.407 nan 8.230 nan 0.000 0.429 43 V N 4.607 124.693 119.914 0.287 0.000 2.531 43 V HA 0.605 4.715 4.120 -0.017 0.000 0.301 43 V C 0.552 176.703 176.094 0.095 0.000 1.034 43 V CA -0.643 61.737 62.300 0.133 0.000 0.865 43 V CB 1.491 33.371 31.823 0.094 0.000 0.995 43 V HN 0.901 nan 8.190 nan 0.000 0.424 44 G N 2.289 111.095 108.800 0.010 0.000 2.406 44 G HA2 0.183 4.133 3.960 -0.017 0.000 0.251 44 G HA3 0.183 4.133 3.960 -0.017 0.000 0.251 44 G C 0.629 175.528 174.900 -0.001 0.000 1.271 44 G CA -0.307 44.798 45.100 0.007 0.000 0.859 44 G HN 0.686 nan 8.290 nan 0.000 0.540 45 N N 1.237 119.948 118.700 0.019 0.000 2.171 45 N HA -0.088 4.642 4.740 -0.017 0.000 0.184 45 N C 0.663 176.172 175.510 -0.003 0.000 1.021 45 N CA 0.952 54.012 53.050 0.015 0.000 0.854 45 N CB 0.147 38.646 38.487 0.021 0.000 0.994 45 N HN 0.631 nan 8.380 nan 0.000 0.426 46 D N 0.270 120.667 120.400 -0.005 0.000 3.139 46 D HA 0.361 4.991 4.640 -0.017 0.000 0.268 46 D C -0.958 175.334 176.300 -0.015 0.000 1.322 46 D CA -0.038 53.958 54.000 -0.007 0.000 0.940 46 D CB -0.121 40.677 40.800 -0.002 0.000 1.050 46 D HN 0.090 nan 8.370 nan 0.000 0.503 47 I N 0.951 121.506 120.570 -0.026 0.000 2.649 47 I HA 0.180 4.340 4.170 -0.017 0.000 0.289 47 I C 0.468 176.559 176.117 -0.043 0.000 1.222 47 I CA -0.640 60.639 61.300 -0.034 0.000 1.046 47 I CB 1.413 39.387 38.000 -0.043 0.000 1.272 47 I HN -0.090 nan 8.210 nan 0.000 0.425 48 K N 4.503 124.883 120.400 -0.034 0.000 2.103 48 K HA 0.163 4.473 4.320 -0.017 0.000 0.204 48 K C 0.666 177.241 176.600 -0.042 0.000 1.052 48 K CA 0.898 57.166 56.287 -0.032 0.000 0.945 48 K CB 0.066 32.553 32.500 -0.021 0.000 0.722 48 K HN 0.562 nan 8.250 nan 0.000 0.443 49 A N 1.516 124.309 122.820 -0.046 0.000 2.289 49 A HA 0.402 4.712 4.320 -0.017 0.000 0.298 49 A C -0.458 177.068 177.584 -0.097 0.000 1.208 49 A CA -0.616 51.387 52.037 -0.057 0.000 0.845 49 A CB 0.055 19.032 19.000 -0.039 0.000 1.125 49 A HN 0.089 nan 8.150 nan 0.000 0.517 50 I N 2.598 123.084 120.570 -0.140 0.000 2.416 50 I HA 0.205 4.365 4.170 -0.017 0.000 0.288 50 I C 0.496 176.414 176.117 -0.332 0.000 1.051 50 I CA 0.583 61.716 61.300 -0.279 0.000 1.375 50 I CB 0.852 38.637 38.000 -0.359 0.000 1.407 50 I HN 0.496 nan 8.210 nan 0.000 0.516 51 K N 6.039 126.231 120.400 -0.346 0.000 2.270 51 K HA 0.534 4.844 4.320 -0.017 0.000 0.255 51 K C -1.297 175.108 176.600 -0.325 0.000 0.936 51 K CA -0.635 55.524 56.287 -0.213 0.000 0.809 51 K CB 1.824 34.291 32.500 -0.056 0.000 1.131 51 K HN 0.260 nan 8.250 nan 0.000 0.427 52 F N 2.075 122.050 119.950 0.042 0.000 2.332 52 F HA 0.151 4.668 4.527 -0.017 0.000 0.368 52 F C 0.468 176.455 175.800 0.313 0.000 1.110 52 F CA -0.803 57.276 58.000 0.131 0.000 1.087 52 F CB 1.428 40.395 39.000 -0.055 0.000 1.235 52 F HN 0.365 nan 8.300 nan 0.000 0.470 53 Q N 7.069 127.130 119.800 0.436 0.000 2.337 53 Q HA 0.298 4.628 4.340 -0.017 0.000 0.255 53 Q C -2.591 173.659 176.000 0.417 0.000 0.997 53 Q CA -2.255 53.761 55.803 0.355 0.000 0.925 53 Q CB 0.940 29.804 28.738 0.211 0.000 1.212 53 Q HN 0.201 nan 8.270 nan 0.000 0.436 54 P HA 0.053 nan 4.420 nan 0.000 0.268 54 P C -0.751 176.556 177.300 0.012 0.000 1.205 54 P CA 0.074 63.210 63.100 0.060 0.000 0.771 54 P CB 0.775 32.514 31.700 0.066 0.000 0.858 55 I N 1.829 122.355 120.570 -0.073 0.000 2.498 55 I HA 0.313 4.473 4.170 -0.017 0.000 0.290 55 I C 1.031 177.121 176.117 -0.045 0.000 1.032 55 I CA -0.557 60.731 61.300 -0.020 0.000 1.073 55 I CB 1.592 39.607 38.000 0.025 0.000 1.251 55 I HN 0.389 nan 8.210 nan 0.000 0.426 56 G N 4.153 112.919 108.800 -0.055 0.000 2.569 56 G HA2 0.183 4.133 3.960 -0.017 0.000 0.249 56 G HA3 0.183 4.133 3.960 -0.017 0.000 0.249 56 G C 0.895 175.725 174.900 -0.118 0.000 1.216 56 G CA -0.301 44.767 45.100 -0.054 0.000 0.845 56 G HN 0.774 nan 8.290 nan 0.000 0.568 57 R N 0.153 120.623 120.500 -0.050 0.000 2.081 57 R HA -0.110 4.220 4.340 -0.017 0.000 0.235 57 R C 2.549 178.737 176.300 -0.188 0.000 1.131 57 R CA 2.018 58.052 56.100 -0.109 0.000 0.960 57 R CB -0.581 29.806 30.300 0.144 0.000 0.856 57 R HN 0.584 nan 8.270 nan 0.000 0.436 58 T N 0.918 115.399 114.554 -0.122 0.000 2.684 58 T HA -0.157 4.183 4.350 -0.017 0.000 0.267 58 T C 1.460 176.044 174.700 -0.193 0.000 1.036 58 T CA 1.992 64.007 62.100 -0.142 0.000 1.148 58 T CB -0.182 68.635 68.868 -0.085 0.000 0.863 58 T HN 0.423 nan 8.240 nan 0.000 0.436 59 E N 1.310 121.408 120.200 -0.169 0.000 2.072 59 E HA 0.047 4.387 4.350 -0.017 0.000 0.191 59 E C 2.455 178.924 176.600 -0.220 0.000 0.985 59 E CA 1.024 57.328 56.400 -0.159 0.000 0.801 59 E CB -0.484 29.151 29.700 -0.108 0.000 0.750 59 E HN 0.470 nan 8.360 nan 0.000 0.452 60 A N 1.348 123.972 122.820 -0.326 0.000 1.892 60 A HA -0.293 4.017 4.320 -0.017 0.000 0.218 60 A C 2.167 179.508 177.584 -0.405 0.000 1.188 60 A CA 1.990 53.786 52.037 -0.401 0.000 0.631 60 A CB -0.574 17.845 19.000 -0.968 0.000 0.822 60 A HN 0.137 nan 8.150 nan 0.000 0.447 61 R N -0.925 119.165 120.500 -0.685 0.000 2.083 61 R HA -0.136 4.194 4.340 -0.017 0.000 0.237 61 R C 2.248 178.323 176.300 -0.375 0.000 1.137 61 R CA 2.024 57.516 56.100 -1.012 0.000 0.951 61 R CB -0.332 29.390 30.300 -0.964 0.000 0.851 61 R HN 0.605 nan 8.270 nan 0.000 0.434 62 M N 0.359 119.801 119.600 -0.263 0.000 2.159 62 M HA -0.168 4.302 4.480 -0.017 0.000 0.263 62 M C 2.270 178.498 176.300 -0.120 0.000 1.063 62 M CA 1.469 56.676 55.300 -0.154 0.000 1.110 62 M CB -0.198 32.326 32.600 -0.125 0.000 1.374 62 M HN 0.193 nan 8.290 nan 0.000 0.411 63 L N -0.280 120.871 121.223 -0.120 0.000 2.046 63 L HA -0.221 4.109 4.340 -0.017 0.000 0.208 63 L C 2.388 179.225 176.870 -0.056 0.000 1.077 63 L CA 0.944 55.737 54.840 -0.077 0.000 0.747 63 L CB -0.559 41.461 42.059 -0.065 0.000 0.896 63 L HN 0.252 nan 8.230 nan 0.000 0.432 64 L N -0.267 120.937 121.223 -0.033 0.000 2.046 64 L HA -0.204 4.126 4.340 -0.017 0.000 0.208 64 L C 2.502 179.320 176.870 -0.087 0.000 1.077 64 L CA 1.660 56.517 54.840 0.028 0.000 0.747 64 L CB -0.518 41.701 42.059 0.267 0.000 0.896 64 L HN 0.199 nan 8.230 nan 0.000 0.432 65 E N -0.661 119.453 120.200 -0.143 0.000 2.085 65 E HA -0.249 4.091 4.350 -0.017 0.000 0.194 65 E C 1.894 178.406 176.600 -0.147 0.000 0.994 65 E CA 1.371 57.625 56.400 -0.244 0.000 0.801 65 E CB -0.213 29.366 29.700 -0.202 0.000 0.743 65 E HN 0.484 nan 8.360 nan 0.000 0.453 66 N N 0.609 119.250 118.700 -0.098 0.000 2.104 66 N HA -0.180 4.550 4.740 -0.017 0.000 0.190 66 N C 1.751 177.230 175.510 -0.051 0.000 1.024 66 N CA 1.089 54.099 53.050 -0.066 0.000 0.853 66 N CB -0.265 38.189 38.487 -0.054 0.000 1.008 66 N HN 0.005 nan 8.380 nan 0.000 0.424 67 R N 1.107 121.574 120.500 -0.055 0.000 2.075 67 R HA 0.123 4.453 4.340 -0.017 0.000 0.232 67 R C 2.078 178.359 176.300 -0.031 0.000 1.126 67 R CA 0.862 56.939 56.100 -0.038 0.000 0.963 67 R CB -0.817 29.459 30.300 -0.039 0.000 0.858 67 R HN 0.219 nan 8.270 nan 0.000 0.435 68 L N 0.192 121.365 121.223 -0.083 0.000 1.990 68 L HA -0.234 4.096 4.340 -0.017 0.000 0.213 68 L C 2.639 179.588 176.870 0.133 0.000 1.072 68 L CA 2.010 56.805 54.840 -0.075 0.000 0.755 68 L CB -0.415 41.476 42.059 -0.280 0.000 0.889 68 L HN 0.239 nan 8.230 nan 0.000 0.432 69 R N -0.342 120.181 120.500 0.039 0.000 2.081 69 R HA -0.141 4.189 4.340 -0.017 0.000 0.235 69 R C 2.082 178.401 176.300 0.031 0.000 1.131 69 R CA 1.465 57.588 56.100 0.037 0.000 0.960 69 R CB -0.489 29.804 30.300 -0.012 0.000 0.856 69 R HN 0.479 nan 8.270 nan 0.000 0.436 70 N N 0.928 119.639 118.700 0.019 0.000 2.166 70 N HA -0.120 4.610 4.740 -0.017 0.000 0.186 70 N C 1.955 177.483 175.510 0.031 0.000 1.019 70 N CA 1.058 54.116 53.050 0.012 0.000 0.856 70 N CB -0.174 38.313 38.487 0.001 0.000 0.993 70 N HN 0.208 nan 8.380 nan 0.000 0.426 71 L N 1.141 122.408 121.223 0.073 0.000 2.046 71 L HA -0.144 4.186 4.340 -0.017 0.000 0.208 71 L C 2.588 179.504 176.870 0.076 0.000 1.077 71 L CA 1.218 56.121 54.840 0.105 0.000 0.747 71 L CB -0.328 41.837 42.059 0.178 0.000 0.896 71 L HN 0.247 nan 8.230 nan 0.000 0.432 72 R N 0.159 120.692 120.500 0.055 0.000 2.115 72 R HA -0.114 4.216 4.340 -0.017 0.000 0.226 72 R C 2.232 178.473 176.300 -0.098 0.000 1.100 72 R CA 0.943 56.948 56.100 -0.158 0.000 0.980 72 R CB -0.472 29.593 30.300 -0.391 0.000 0.875 72 R HN 0.192 nan 8.270 nan 0.000 0.445 73 R N 0.526 120.997 120.500 -0.048 0.000 2.096 73 R HA 0.023 4.353 4.340 -0.017 0.000 0.235 73 R C 1.495 177.776 176.300 -0.032 0.000 1.127 73 R CA 1.471 57.547 56.100 -0.040 0.000 0.968 73 R CB -0.248 30.037 30.300 -0.026 0.000 0.861 73 R HN 0.326 nan 8.270 nan 0.000 0.440 74 N N -0.431 118.257 118.700 -0.020 0.000 2.463 74 N HA -0.012 4.718 4.740 -0.017 0.000 0.181 74 N C 0.812 176.311 175.510 -0.018 0.000 1.078 74 N CA 1.124 54.166 53.050 -0.014 0.000 0.902 74 N CB 0.754 39.240 38.487 -0.002 0.000 0.970 74 N HN 0.403 nan 8.380 nan 0.000 0.451 75 G N 0.929 109.710 108.800 -0.032 0.000 2.160 75 G HA2 -0.253 3.697 3.960 -0.017 0.000 0.251 75 G HA3 -0.253 3.697 3.960 -0.017 0.000 0.251 75 G C -0.003 174.887 174.900 -0.017 0.000 1.008 75 G CA -0.188 44.889 45.100 -0.039 0.000 0.724 75 G HN 0.261 nan 8.290 nan 0.000 0.514 76 Q N 0.873 120.676 119.800 0.005 0.000 3.159 76 Q HA 0.251 4.581 4.340 -0.017 0.000 0.280 76 Q C 1.921 177.959 176.000 0.064 0.000 1.403 76 Q CA 0.676 56.498 55.803 0.032 0.000 0.957 76 Q CB 0.247 29.010 28.738 0.041 0.000 1.729 76 Q HN 0.781 nan 8.270 nan 0.000 0.551 77 S N -0.082 115.641 115.700 0.038 0.000 2.406 77 S HA -0.180 4.280 4.470 -0.017 0.000 0.228 77 S C 1.526 176.191 174.600 0.107 0.000 1.020 77 S CA 0.613 58.844 58.200 0.053 0.000 0.965 77 S CB 0.123 63.321 63.200 -0.002 0.000 0.798 77 S HN 0.480 nan 8.310 nan 0.000 0.488 78 Q N 1.121 120.964 119.800 0.072 0.000 2.016 78 Q HA -0.102 4.228 4.340 -0.017 0.000 0.200 78 Q C 2.324 178.369 176.000 0.075 0.000 0.978 78 Q CA 1.522 57.365 55.803 0.067 0.000 0.833 78 Q CB -0.302 28.462 28.738 0.042 0.000 0.895 78 Q HN 0.736 nan 8.270 nan 0.000 0.427 79 E N 0.114 120.355 120.200 0.069 0.000 2.110 79 E HA -0.226 4.114 4.350 -0.017 0.000 0.193 79 E C 1.817 178.457 176.600 0.067 0.000 0.988 79 E CA 0.827 57.258 56.400 0.053 0.000 0.804 79 E CB -0.073 29.651 29.700 0.040 0.000 0.745 79 E HN 0.335 nan 8.360 nan 0.000 0.458 80 Y N 1.810 122.106 120.300 -0.007 0.000 2.114 80 Y HA -0.252 4.289 4.550 -0.015 0.000 0.284 80 Y C 1.880 177.781 175.900 0.002 0.000 1.143 80 Y CA 2.192 60.285 58.100 -0.012 0.000 1.135 80 Y CB -0.223 38.225 38.460 -0.021 0.000 0.980 80 Y HN 0.058 nan 8.280 nan 0.000 0.499 81 D N -0.036 120.500 120.400 0.226 0.000 2.133 81 D HA -0.222 4.408 4.640 -0.017 0.000 0.195 81 D C 2.114 178.431 176.300 0.027 0.000 0.997 81 D CA 1.880 55.961 54.000 0.135 0.000 0.840 81 D CB -0.409 40.473 40.800 0.136 0.000 0.947 81 D HN 0.569 nan 8.370 nan 0.000 0.452 82 Q N -0.376 119.440 119.800 0.027 0.000 2.046 82 Q HA -0.107 4.223 4.340 -0.017 0.000 0.200 82 Q C 2.230 178.232 176.000 0.003 0.000 0.975 82 Q CA 0.591 56.408 55.803 0.023 0.000 0.836 82 Q CB -0.155 28.602 28.738 0.030 0.000 0.896 82 Q HN 0.175 nan 8.270 nan 0.000 0.428 83 L N 1.021 122.215 121.223 -0.049 0.000 2.083 83 L HA -0.222 4.108 4.340 -0.017 0.000 0.209 83 L C 2.367 179.197 176.870 -0.065 0.000 1.083 83 L CA 1.854 56.658 54.840 -0.060 0.000 0.752 83 L CB -0.558 41.435 42.059 -0.109 0.000 0.899 83 L HN 0.163 nan 8.230 nan 0.000 0.433 84 Q N -0.288 119.381 119.800 -0.218 0.000 2.096 84 Q HA -0.208 4.122 4.340 -0.017 0.000 0.204 84 Q C 2.358 178.391 176.000 0.055 0.000 0.982 84 Q CA 2.496 58.193 55.803 -0.176 0.000 0.850 84 Q CB -0.532 28.034 28.738 -0.288 0.000 0.901 84 Q HN 0.742 nan 8.270 nan 0.000 0.422 85 S N -1.455 114.274 115.700 0.048 0.000 2.368 85 S HA -0.093 4.367 4.470 -0.017 0.000 0.224 85 S C 2.034 176.699 174.600 0.108 0.000 1.029 85 S CA 1.111 59.359 58.200 0.081 0.000 0.988 85 S CB -0.853 62.383 63.200 0.060 0.000 0.838 85 S HN 0.199 nan 8.310 nan 0.000 0.462 86 V N 1.435 121.422 119.914 0.123 0.000 2.287 86 V HA -0.152 3.958 4.120 -0.017 0.000 0.248 86 V C 2.144 178.343 176.094 0.175 0.000 1.053 86 V CA 2.278 64.672 62.300 0.156 0.000 1.027 86 V CB -1.067 30.857 31.823 0.168 0.000 0.646 86 V HN 0.546 nan 8.190 nan 0.000 0.447 87 F N 0.629 120.630 119.950 0.085 0.000 2.069 87 F HA -0.272 4.249 4.527 -0.010 0.000 0.298 87 F C 2.608 178.517 175.800 0.182 0.000 1.113 87 F CA 2.267 60.381 58.000 0.189 0.000 1.214 87 F CB -0.288 38.774 39.000 0.103 0.000 0.978 87 F HN 0.128 nan 8.300 nan 0.000 0.474 88 Q N -0.190 119.790 119.800 0.299 0.000 2.096 88 Q HA -0.223 4.107 4.340 -0.017 0.000 0.204 88 Q C 2.396 178.413 176.000 0.027 0.000 0.982 88 Q CA 1.835 57.737 55.803 0.166 0.000 0.850 88 Q CB -0.255 28.584 28.738 0.168 0.000 0.901 88 Q HN 0.416 nan 8.270 nan 0.000 0.422 89 R N -0.588 119.923 120.500 0.019 0.000 2.096 89 R HA -0.096 4.234 4.340 -0.017 0.000 0.235 89 R C 2.131 178.363 176.300 -0.113 0.000 1.127 89 R CA 1.667 57.748 56.100 -0.030 0.000 0.968 89 R CB -0.110 30.182 30.300 -0.013 0.000 0.861 89 R HN 0.244 nan 8.270 nan 0.000 0.440 90 T N -0.154 114.277 114.554 -0.206 0.000 2.937 90 T HA 0.062 4.402 4.350 -0.017 0.000 0.260 90 T C 0.315 174.637 174.700 -0.630 0.000 1.051 90 T CA 0.874 62.704 62.100 -0.450 0.000 1.141 90 T CB 0.049 68.555 68.868 -0.602 0.000 0.879 90 T HN -0.080 nan 8.240 nan 0.000 0.459 91 F N 0.000 119.774 119.950 -0.294 0.000 2.286 91 F HA 0.000 4.518 4.527 -0.016 0.000 0.279 91 F CA 0.000 57.796 58.000 -0.340 0.000 1.383 91 F CB 0.000 38.573 39.000 -0.711 0.000 1.145 91 F HN 0.000 nan 8.300 nan 0.000 0.574