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 3or9_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 0.001 0.000 0.885 2 N CB 0.000 38.487 38.487 0.001 0.000 1.341 3 I N 2.356 122.926 120.570 0.000 0.000 3.549 3 I HA -0.236 3.934 4.170 0.000 0.000 0.333 3 I C 0.544 176.661 176.117 0.000 0.000 1.232 3 I CA 1.157 62.458 61.300 0.000 0.000 1.557 3 I CB -0.341 37.659 38.000 0.000 0.000 1.338 3 I HN 0.362 nan 8.210 nan 0.000 0.456 4 K N 5.427 125.827 120.400 0.000 0.000 2.385 4 K HA 0.018 4.338 4.320 0.000 0.000 0.341 4 K C 0.399 176.999 176.600 0.000 0.000 1.328 4 K CA 0.564 56.851 56.287 0.000 0.000 1.154 4 K CB 1.032 33.532 32.500 0.000 0.000 1.409 4 K HN 0.597 nan 8.250 nan 0.000 0.464 5 S N 3.288 118.988 115.700 -0.000 0.000 2.430 5 S HA -0.369 4.102 4.470 0.000 0.000 0.536 5 S C 0.892 175.492 174.600 -0.000 0.000 0.920 5 S CA 2.441 60.641 58.200 -0.000 0.000 3.374 5 S CB -0.906 62.294 63.200 -0.000 0.000 2.344 5 S HN 1.109 nan 8.310 nan 0.000 0.568 6 A N 2.055 124.875 122.820 -0.000 0.000 3.052 6 A HA 0.383 4.703 4.320 0.000 0.000 0.266 6 A C 1.254 178.838 177.584 0.000 0.000 1.855 6 A CA 0.417 52.454 52.037 -0.000 0.000 1.473 6 A CB -0.632 18.367 19.000 -0.000 0.000 1.038 6 A HN 0.761 nan 8.150 nan 0.000 0.619 7 K N 0.809 121.209 120.400 -0.000 0.000 2.352 7 K HA -0.011 4.309 4.320 0.000 0.000 0.194 7 K C 1.435 178.035 176.600 0.000 0.000 1.038 7 K CA 0.685 56.972 56.287 0.000 0.000 1.023 7 K CB -0.071 32.430 32.500 0.000 0.000 0.840 7 K HN 0.599 nan 8.250 nan 0.000 0.519 8 K N 1.255 121.655 120.400 -0.001 0.000 2.209 8 K HA -0.105 4.215 4.320 0.000 0.000 0.204 8 K C 2.052 178.651 176.600 -0.001 0.000 1.048 8 K CA 0.928 57.215 56.287 -0.001 0.000 0.940 8 K CB -0.117 32.382 32.500 -0.002 0.000 0.729 8 K HN -0.107 nan 8.250 nan 0.000 0.451 9 R N 1.131 121.630 120.500 -0.001 0.000 2.127 9 R HA -0.046 4.294 4.340 0.000 0.000 0.238 9 R C 2.135 178.435 176.300 0.000 0.000 1.134 9 R CA 1.734 57.834 56.100 -0.001 0.000 0.975 9 R CB -0.743 29.557 30.300 -0.000 0.000 0.865 9 R HN 0.471 nan 8.270 nan 0.000 0.447 10 A N 0.323 123.143 122.820 0.001 0.000 1.935 10 A HA 0.028 4.349 4.320 0.000 0.000 0.214 10 A C 2.122 179.707 177.584 0.002 0.000 1.178 10 A CA 1.041 53.079 52.037 0.002 0.000 0.640 10 A CB -0.615 18.386 19.000 0.002 0.000 0.825 10 A HN 0.494 nan 8.150 nan 0.000 0.447 11 I N -1.392 119.179 120.570 0.001 0.000 2.252 11 I HA -0.260 3.910 4.170 0.000 0.000 0.245 11 I C 2.244 178.362 176.117 0.001 0.000 1.102 11 I CA 2.292 63.593 61.300 0.002 0.000 1.385 11 I CB -0.549 37.451 38.000 0.001 0.000 1.064 11 I HN 0.470 nan 8.210 nan 0.000 0.414 12 Q N 1.744 121.543 119.800 -0.001 0.000 2.014 12 Q HA -0.294 4.046 4.340 0.000 0.000 0.207 12 Q C 2.464 178.463 176.000 -0.001 0.000 0.993 12 Q CA 3.515 59.316 55.803 -0.004 0.000 0.850 12 Q CB -0.225 28.510 28.738 -0.006 0.000 0.916 12 Q HN 0.765 nan 8.270 nan 0.000 0.417 13 S N -0.438 115.262 115.700 0.001 0.000 2.419 13 S HA -0.197 4.273 4.470 0.000 0.000 0.235 13 S C 1.770 176.377 174.600 0.010 0.000 1.019 13 S CA 1.325 59.528 58.200 0.005 0.000 0.982 13 S CB -0.272 62.931 63.200 0.005 0.000 0.789 13 S HN 0.370 nan 8.310 nan 0.000 0.490 14 E N 1.476 121.681 120.200 0.010 0.000 2.051 14 E HA -0.049 4.301 4.350 0.000 0.000 0.189 14 E C 2.111 178.723 176.600 0.020 0.000 0.979 14 E CA 0.548 56.956 56.400 0.013 0.000 0.803 14 E CB -0.357 29.349 29.700 0.010 0.000 0.761 14 E HN 0.493 nan 8.360 nan 0.000 0.451 15 K N 1.251 121.661 120.400 0.016 0.000 2.032 15 K HA -0.240 4.080 4.320 0.000 0.000 0.218 15 K C 1.969 178.594 176.600 0.040 0.000 1.054 15 K CA 1.720 58.019 56.287 0.021 0.000 0.941 15 K CB -0.453 32.049 32.500 0.004 0.000 0.720 15 K HN 0.055 nan 8.250 nan 0.000 0.449 16 A N 2.191 125.027 122.820 0.027 0.000 1.869 16 A HA -0.252 4.068 4.320 0.000 0.000 0.218 16 A C 2.269 179.903 177.584 0.084 0.000 1.203 16 A CA 2.081 54.148 52.037 0.049 0.000 0.638 16 A CB -0.762 18.251 19.000 0.022 0.000 0.831 16 A HN 0.414 nan 8.150 nan 0.000 0.450 17 R N -0.045 120.484 120.500 0.048 0.000 2.196 17 R HA -0.257 4.083 4.340 0.000 0.000 0.244 17 R C 2.147 178.472 176.300 0.043 0.000 1.121 17 R CA 2.557 58.680 56.100 0.037 0.000 0.930 17 R CB -0.742 29.572 30.300 0.023 0.000 0.890 17 R HN 0.720 nan 8.270 nan 0.000 0.435 18 K N -1.137 119.291 120.400 0.047 0.000 2.009 18 K HA -0.198 4.123 4.320 0.000 0.000 0.210 18 K C 2.191 178.822 176.600 0.051 0.000 1.049 18 K CA 1.493 57.804 56.287 0.040 0.000 0.929 18 K CB -0.620 31.905 32.500 0.040 0.000 0.714 18 K HN 0.462 nan 8.250 nan 0.000 0.440 19 H N 1.891 120.959 119.070 -0.004 0.000 2.287 19 H HA -0.182 4.375 4.556 0.000 0.000 0.292 19 H C 1.590 176.915 175.328 -0.004 0.000 1.068 19 H CA 2.413 58.459 56.048 -0.004 0.000 1.192 19 H CB -0.426 29.332 29.762 -0.006 0.000 1.360 19 H HN 0.274 nan 8.280 nan 0.000 0.516 20 N N 0.405 119.098 118.700 -0.012 0.000 2.055 20 N HA -0.276 4.464 4.740 0.000 0.000 0.200 20 N C 2.232 177.676 175.510 -0.110 0.000 1.037 20 N CA 1.602 54.608 53.050 -0.074 0.000 0.881 20 N CB -0.398 38.112 38.487 0.039 0.000 1.075 20 N HN 0.478 nan 8.380 nan 0.000 0.470 21 A N 0.897 123.687 122.820 -0.050 0.000 1.940 21 A HA -0.304 4.016 4.320 0.000 0.000 0.221 21 A C 2.365 179.911 177.584 -0.063 0.000 1.190 21 A CA 2.583 54.595 52.037 -0.043 0.000 0.647 21 A CB -1.224 17.764 19.000 -0.021 0.000 0.821 21 A HN 0.515 nan 8.150 nan 0.000 0.457 22 S N 0.048 115.695 115.700 -0.087 0.000 2.351 22 S HA -0.253 4.217 4.470 0.000 0.000 0.220 22 S C 2.115 176.654 174.600 -0.102 0.000 1.035 22 S CA 1.530 59.678 58.200 -0.088 0.000 1.031 22 S CB -0.485 62.662 63.200 -0.089 0.000 0.928 22 S HN 0.605 nan 8.310 nan 0.000 0.433 23 R N 1.272 121.663 120.500 -0.182 0.000 2.096 23 R HA 0.087 4.427 4.340 0.000 0.000 0.235 23 R C 2.564 178.825 176.300 -0.065 0.000 1.127 23 R CA 1.420 57.437 56.100 -0.140 0.000 0.968 23 R CB -1.135 29.029 30.300 -0.227 0.000 0.861 23 R HN 0.523 nan 8.270 nan 0.000 0.440 24 R N 0.760 121.220 120.500 -0.068 0.000 2.070 24 R HA -0.100 4.240 4.340 0.000 0.000 0.232 24 R C 2.538 178.827 176.300 -0.018 0.000 1.138 24 R CA 1.945 58.026 56.100 -0.032 0.000 0.936 24 R CB -0.487 29.794 30.300 -0.031 0.000 0.839 24 R HN 0.206 nan 8.270 nan 0.000 0.429 25 S N 0.210 115.893 115.700 -0.028 0.000 2.368 25 S HA -0.283 4.188 4.470 0.000 0.000 0.226 25 S C 1.944 176.528 174.600 -0.026 0.000 1.044 25 S CA 2.210 60.393 58.200 -0.029 0.000 1.062 25 S CB -0.286 62.892 63.200 -0.035 0.000 0.931 25 S HN 0.437 nan 8.310 nan 0.000 0.440 26 M N 1.737 121.331 119.600 -0.010 0.000 2.067 26 M HA -0.049 4.431 4.480 0.000 0.000 0.260 26 M C 2.226 178.600 176.300 0.123 0.000 1.069 26 M CA 2.550 57.862 55.300 0.020 0.000 1.117 26 M CB -1.130 31.519 32.600 0.082 0.000 1.334 26 M HN 0.471 nan 8.290 nan 0.000 0.407 27 M N 1.196 120.872 119.600 0.127 0.000 2.195 27 M HA -0.159 4.321 4.480 0.000 0.000 0.260 27 M C 1.942 178.293 176.300 0.085 0.000 1.066 27 M CA 2.267 57.650 55.300 0.137 0.000 1.089 27 M CB -0.697 31.931 32.600 0.048 0.000 1.377 27 M HN 0.485 nan 8.290 nan 0.000 0.411 28 R N 0.387 120.903 120.500 0.027 0.000 2.127 28 R HA 0.051 4.391 4.340 0.000 0.000 0.217 28 R C 2.154 178.441 176.300 -0.021 0.000 1.074 28 R CA 1.526 57.618 56.100 -0.015 0.000 0.991 28 R CB -1.607 28.679 30.300 -0.023 0.000 0.895 28 R HN 0.616 nan 8.270 nan 0.000 0.450 29 T N -0.598 113.926 114.554 -0.050 0.000 2.746 29 T HA -0.119 4.231 4.350 0.000 0.000 0.267 29 T C 1.708 176.333 174.700 -0.124 0.000 1.039 29 T CA 0.996 63.023 62.100 -0.122 0.000 1.142 29 T CB -0.572 68.159 68.868 -0.229 0.000 0.866 29 T HN 0.223 nan 8.240 nan 0.000 0.444 30 F N 1.108 121.040 119.950 -0.029 0.000 2.373 30 F HA 0.175 4.702 4.527 0.000 0.000 0.300 30 F C 2.071 177.849 175.800 -0.038 0.000 1.080 30 F CA 0.665 58.645 58.000 -0.034 0.000 1.417 30 F CB -0.412 38.557 39.000 -0.051 0.000 1.070 30 F HN 0.197 nan 8.300 nan 0.000 0.546 31 I N -0.909 119.716 120.570 0.091 0.000 2.585 31 I HA -0.156 4.014 4.170 0.000 0.000 0.254 31 I C 2.105 178.282 176.117 0.101 0.000 1.129 31 I CA 0.378 61.694 61.300 0.026 0.000 1.455 31 I CB -0.330 37.606 38.000 -0.107 0.000 1.111 31 I HN -0.148 nan 8.210 nan 0.000 0.433 32 K N 1.247 121.715 120.400 0.113 0.000 2.089 32 K HA -0.203 4.117 4.320 0.000 0.000 0.210 32 K C 1.972 178.737 176.600 0.276 0.000 1.048 32 K CA 1.358 57.830 56.287 0.309 0.000 0.926 32 K CB -0.552 32.058 32.500 0.183 0.000 0.714 32 K HN 0.150 nan 8.250 nan 0.000 0.448 33 K N 0.847 121.307 120.400 0.100 0.000 2.044 33 K HA -0.097 4.223 4.320 0.000 0.000 0.210 33 K C 2.314 178.929 176.600 0.025 0.000 1.049 33 K CA 0.981 57.289 56.287 0.035 0.000 0.927 33 K CB -1.036 31.498 32.500 0.056 0.000 0.713 33 K HN 0.003 nan 8.250 nan 0.000 0.443 34 V N 0.962 120.928 119.914 0.086 0.000 2.261 34 V HA -0.280 3.840 4.120 0.000 0.000 0.246 34 V C 2.297 178.438 176.094 0.079 0.000 1.047 34 V CA 2.094 64.451 62.300 0.094 0.000 1.015 34 V CB -0.941 30.964 31.823 0.137 0.000 0.642 34 V HN 0.342 nan 8.190 nan 0.000 0.446 35 Y N 2.100 122.417 120.300 0.028 0.000 2.181 35 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 35 Y C 2.259 178.170 175.900 0.018 0.000 1.179 35 Y CA 1.622 59.736 58.100 0.023 0.000 1.179 35 Y CB -0.839 37.628 38.460 0.012 0.000 0.973 35 Y HN 0.109 nan 8.280 nan 0.000 0.519 36 A N 1.380 123.791 122.820 -0.683 0.000 1.873 36 A HA -0.024 4.296 4.320 0.000 0.000 0.215 36 A C 2.521 179.923 177.584 -0.304 0.000 1.186 36 A CA 1.997 53.619 52.037 -0.692 0.000 0.616 36 A CB -1.549 17.186 19.000 -0.441 0.000 0.823 36 A HN 0.746 nan 8.150 nan 0.000 0.442 37 A N -0.038 122.688 122.820 -0.157 0.000 1.972 37 A HA -0.036 4.284 4.320 0.000 0.000 0.219 37 A C 2.023 179.574 177.584 -0.055 0.000 1.169 37 A CA 1.505 53.496 52.037 -0.076 0.000 0.635 37 A CB -0.496 18.490 19.000 -0.023 0.000 0.810 37 A HN 0.467 nan 8.150 nan 0.000 0.446 38 I N -0.384 120.161 120.570 -0.042 0.000 2.163 38 I HA -0.199 3.971 4.170 0.000 0.000 0.240 38 I C 2.445 178.552 176.117 -0.017 0.000 1.081 38 I CA 1.753 63.049 61.300 -0.006 0.000 1.353 38 I CB -1.402 36.621 38.000 0.039 0.000 1.054 38 I HN 0.539 nan 8.210 nan 0.000 0.407 39 E N 1.212 121.388 120.200 -0.041 0.000 2.204 39 E HA -0.185 4.166 4.350 0.000 0.000 0.195 39 E C 2.138 178.714 176.600 -0.041 0.000 0.990 39 E CA 1.183 57.566 56.400 -0.028 0.000 0.821 39 E CB 0.192 29.868 29.700 -0.040 0.000 0.750 39 E HN 0.463 nan 8.360 nan 0.000 0.477 40 A N 0.073 122.853 122.820 -0.067 0.000 1.822 40 A HA 0.137 4.457 4.320 0.000 0.000 0.214 40 A C 2.025 179.591 177.584 -0.029 0.000 1.245 40 A CA 1.874 53.880 52.037 -0.051 0.000 0.608 40 A CB -0.635 18.328 19.000 -0.063 0.000 0.896 40 A HN 0.473 nan 8.150 nan 0.000 0.457 41 G N -2.224 106.560 108.800 -0.026 0.000 3.743 41 G HA2 0.037 3.997 3.960 0.000 0.000 0.220 41 G HA3 0.037 3.997 3.960 0.000 0.000 0.220 41 G C -0.830 174.062 174.900 -0.013 0.000 0.914 41 G CA 0.308 45.399 45.100 -0.016 0.000 0.851 41 G HN 0.356 nan 8.290 nan 0.000 0.573 42 D N 2.344 122.734 120.400 -0.016 0.000 2.435 42 D HA 0.318 4.958 4.640 0.000 0.000 0.230 42 D C 1.844 178.139 176.300 -0.008 0.000 1.215 42 D CA -0.024 53.969 54.000 -0.012 0.000 0.947 42 D CB 1.049 41.842 40.800 -0.012 0.000 1.048 42 D HN 0.582 nan 8.370 nan 0.000 0.512 43 K N 1.456 121.851 120.400 -0.008 0.000 2.034 43 K HA -0.301 4.019 4.320 0.000 0.000 0.214 43 K C 1.819 178.417 176.600 -0.004 0.000 1.051 43 K CA 1.458 57.740 56.287 -0.008 0.000 0.931 43 K CB -0.377 32.114 32.500 -0.014 0.000 0.715 43 K HN 0.254 nan 8.250 nan 0.000 0.446 44 A N 1.920 124.738 122.820 -0.004 0.000 1.892 44 A HA -0.128 4.192 4.320 0.000 0.000 0.218 44 A C 2.552 180.142 177.584 0.009 0.000 1.188 44 A CA 2.373 54.411 52.037 0.001 0.000 0.631 44 A CB -0.971 18.029 19.000 -0.000 0.000 0.822 44 A HN 0.588 nan 8.150 nan 0.000 0.447 45 A N -0.754 122.071 122.820 0.008 0.000 2.067 45 A HA 0.295 4.616 4.320 0.000 0.000 0.219 45 A C 2.354 179.953 177.584 0.026 0.000 1.158 45 A CA 1.722 53.767 52.037 0.013 0.000 0.661 45 A CB -0.736 18.266 19.000 0.002 0.000 0.801 45 A HN 0.943 nan 8.150 nan 0.000 0.452 46 A N -0.978 121.856 122.820 0.024 0.000 1.832 46 A HA -0.140 4.180 4.320 0.000 0.000 0.214 46 A C 2.080 179.713 177.584 0.082 0.000 1.204 46 A CA 1.408 53.472 52.037 0.044 0.000 0.606 46 A CB -0.620 18.396 19.000 0.026 0.000 0.849 46 A HN 0.401 nan 8.150 nan 0.000 0.445 47 Q N -0.317 119.513 119.800 0.050 0.000 2.197 47 Q HA -0.221 4.120 4.340 0.000 0.000 0.207 47 Q C 2.034 178.105 176.000 0.118 0.000 0.984 47 Q CA 1.488 57.330 55.803 0.065 0.000 0.869 47 Q CB -0.342 28.393 28.738 -0.004 0.000 0.906 47 Q HN 0.500 nan 8.270 nan 0.000 0.426 48 K N 0.403 120.850 120.400 0.079 0.000 2.034 48 K HA -0.173 4.147 4.320 0.000 0.000 0.214 48 K C 1.883 178.541 176.600 0.096 0.000 1.051 48 K CA 1.630 57.961 56.287 0.073 0.000 0.931 48 K CB -0.325 32.205 32.500 0.050 0.000 0.715 48 K HN 0.190 nan 8.250 nan 0.000 0.446 49 A N 0.366 123.251 122.820 0.110 0.000 1.855 49 A HA -0.156 4.164 4.320 0.000 0.000 0.215 49 A C 2.181 179.844 177.584 0.133 0.000 1.191 49 A CA 1.433 53.541 52.037 0.118 0.000 0.613 49 A CB -0.946 18.121 19.000 0.111 0.000 0.829 49 A HN 0.407 nan 8.150 nan 0.000 0.442 50 F N 1.653 121.618 119.950 0.026 0.000 2.115 50 F HA -0.271 4.257 4.527 0.000 0.000 0.300 50 F C 1.929 177.732 175.800 0.006 0.000 1.092 50 F CA 2.245 60.257 58.000 0.019 0.000 1.245 50 F CB -0.176 38.836 39.000 0.019 0.000 0.995 50 F HN 0.229 nan 8.300 nan 0.000 0.481 51 N N 0.146 118.994 118.700 0.247 0.000 2.457 51 N HA -0.141 4.599 4.740 0.000 0.000 0.180 51 N C 1.776 177.282 175.510 -0.008 0.000 1.050 51 N CA 1.051 54.186 53.050 0.142 0.000 0.906 51 N CB -0.277 38.301 38.487 0.151 0.000 0.968 51 N HN 0.585 nan 8.380 nan 0.000 0.445 52 E N 0.552 120.731 120.200 -0.034 0.000 2.250 52 E HA -0.032 4.318 4.350 0.000 0.000 0.192 52 E C 1.806 178.274 176.600 -0.220 0.000 0.986 52 E CA 0.259 56.590 56.400 -0.116 0.000 0.849 52 E CB 0.185 29.836 29.700 -0.082 0.000 0.797 52 E HN 0.349 nan 8.360 nan 0.000 0.482 53 M N -0.791 118.692 119.600 -0.195 0.000 2.514 53 M HA 0.083 4.563 4.480 0.000 0.000 0.258 53 M C 2.040 178.172 176.300 -0.280 0.000 1.119 53 M CA 0.786 55.949 55.300 -0.229 0.000 1.111 53 M CB 0.123 32.629 32.600 -0.156 0.000 1.390 53 M HN -0.110 nan 8.290 nan 0.000 0.475 54 Q N 1.978 121.575 119.800 -0.337 0.000 2.014 54 Q HA -0.139 4.201 4.340 0.000 0.000 0.207 54 Q C -0.627 175.273 176.000 -0.168 0.000 0.993 54 Q CA 2.604 58.229 55.803 -0.296 0.000 0.850 54 Q CB -1.007 27.600 28.738 -0.220 0.000 0.916 54 Q HN 0.409 nan 8.270 nan 0.000 0.417 55 P HA -0.114 nan 4.420 nan 0.000 0.220 55 P C 1.293 178.524 177.300 -0.116 0.000 1.152 55 P CA 0.891 63.928 63.100 -0.106 0.000 0.812 55 P CB -0.078 31.561 31.700 -0.101 0.000 0.792 56 I N -0.182 120.289 120.570 -0.165 0.000 2.179 56 I HA -0.188 3.982 4.170 0.000 0.000 0.242 56 I C 2.374 178.435 176.117 -0.094 0.000 1.088 56 I CA 1.306 62.511 61.300 -0.159 0.000 1.357 56 I CB -0.691 37.154 38.000 -0.259 0.000 1.051 56 I HN -0.259 nan 8.210 nan 0.000 0.409 57 V N 0.517 120.374 119.914 -0.096 0.000 2.221 57 V HA -0.293 3.827 4.120 0.000 0.000 0.242 57 V C 2.238 178.316 176.094 -0.025 0.000 1.041 57 V CA 2.232 64.504 62.300 -0.048 0.000 0.995 57 V CB -0.834 30.955 31.823 -0.056 0.000 0.635 57 V HN 0.388 nan 8.190 nan 0.000 0.448 58 D N -0.362 120.016 120.400 -0.036 0.000 2.149 58 D HA -0.244 4.396 4.640 0.000 0.000 0.194 58 D C 2.267 178.562 176.300 -0.008 0.000 1.001 58 D CA 1.856 55.848 54.000 -0.014 0.000 0.849 58 D CB -0.272 40.516 40.800 -0.020 0.000 0.939 58 D HN 0.380 nan 8.370 nan 0.000 0.449 59 R N 0.561 121.046 120.500 -0.025 0.000 2.080 59 R HA -0.172 4.168 4.340 0.000 0.000 0.236 59 R C 2.016 178.311 176.300 -0.007 0.000 1.137 59 R CA 1.355 57.444 56.100 -0.019 0.000 0.943 59 R CB -0.059 30.219 30.300 -0.036 0.000 0.846 59 R HN 0.067 nan 8.270 nan 0.000 0.431 60 Q N 0.054 119.847 119.800 -0.011 0.000 2.226 60 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 60 Q C 1.956 177.957 176.000 0.002 0.000 0.975 60 Q CA 1.504 57.304 55.803 -0.005 0.000 0.866 60 Q CB -0.223 28.510 28.738 -0.007 0.000 0.915 60 Q HN 0.506 nan 8.270 nan 0.000 0.440 61 A N 0.904 123.735 122.820 0.019 0.000 1.873 61 A HA -0.045 4.275 4.320 0.000 0.000 0.215 61 A C 2.310 179.928 177.584 0.056 0.000 1.186 61 A CA 1.769 53.835 52.037 0.048 0.000 0.616 61 A CB -0.726 18.308 19.000 0.058 0.000 0.823 61 A HN 0.349 nan 8.150 nan 0.000 0.442 62 A N -0.909 121.934 122.820 0.038 0.000 2.024 62 A HA -0.140 4.180 4.320 0.000 0.000 0.220 62 A C 2.050 179.651 177.584 0.028 0.000 1.164 62 A CA 1.824 53.883 52.037 0.037 0.000 0.643 62 A CB -0.273 18.740 19.000 0.022 0.000 0.806 62 A HN 0.319 nan 8.150 nan 0.000 0.451 63 K N -1.825 118.582 120.400 0.012 0.000 2.262 63 K HA 0.111 4.431 4.320 0.000 0.000 0.200 63 K C 1.055 177.632 176.600 -0.038 0.000 1.049 63 K CA 0.899 57.188 56.287 0.003 0.000 0.979 63 K CB -0.076 32.437 32.500 0.020 0.000 0.773 63 K HN 0.844 nan 8.250 nan 0.000 0.474 64 G N 1.725 110.467 108.800 -0.096 0.000 2.226 64 G HA2 -0.166 3.794 3.960 0.000 0.000 0.176 64 G HA3 -0.166 3.794 3.960 0.000 0.000 0.176 64 G C 0.298 174.946 174.900 -0.420 0.000 1.042 64 G CA 0.332 45.230 45.100 -0.338 0.000 0.732 64 G HN 0.289 nan 8.290 nan 0.000 0.494 65 L N -3.158 117.937 121.223 -0.212 0.000 3.086 65 L HA 0.756 5.096 4.340 0.000 0.000 0.274 65 L C 1.450 178.279 176.870 -0.069 0.000 1.184 65 L CA -0.011 54.745 54.840 -0.140 0.000 1.002 65 L CB 0.283 42.306 42.059 -0.060 0.000 1.383 65 L HN 0.100 nan 8.230 nan 0.000 0.582 66 I N -1.017 119.530 120.570 -0.039 0.000 4.403 66 I HA 0.355 4.525 4.170 0.000 0.000 0.331 66 I C -0.125 176.052 176.117 0.099 0.000 1.327 66 I CA -0.215 61.106 61.300 0.035 0.000 1.175 66 I CB 0.178 38.211 38.000 0.054 0.000 1.165 66 I HN 0.196 nan 8.210 nan 0.000 0.413 67 H N 2.124 121.203 119.070 0.016 0.000 3.023 67 H HA -0.215 4.341 4.556 0.000 0.000 0.265 67 H C 1.032 176.362 175.328 0.004 0.000 0.715 67 H CA 0.822 56.875 56.048 0.009 0.000 0.826 67 H CB -0.137 29.629 29.762 0.007 0.000 1.431 67 H HN 0.385 nan 8.280 nan 0.000 0.280 68 K N 0.526 121.018 120.400 0.153 0.000 2.081 68 K HA -0.310 4.010 4.320 0.000 0.000 0.150 68 K C 1.180 177.802 176.600 0.036 0.000 0.905 68 K CA 1.944 58.260 56.287 0.048 0.000 0.333 68 K CB -1.086 31.400 32.500 -0.022 0.000 0.733 68 K HN 0.758 nan 8.250 nan 0.000 0.766 69 N N 1.641 120.348 118.700 0.013 0.000 2.238 69 N HA 0.041 4.781 4.740 0.000 0.000 0.222 69 N C 0.995 176.491 175.510 -0.023 0.000 1.133 69 N CA 0.556 53.606 53.050 -0.000 0.000 0.854 69 N CB 0.753 39.234 38.487 -0.009 0.000 1.041 69 N HN 0.365 nan 8.380 nan 0.000 0.510 70 K N 1.453 121.842 120.400 -0.019 0.000 2.001 70 K HA -0.010 4.310 4.320 0.000 0.000 0.208 70 K C 1.996 178.542 176.600 -0.089 0.000 1.048 70 K CA 1.403 57.640 56.287 -0.083 0.000 0.932 70 K CB -0.221 32.261 32.500 -0.029 0.000 0.715 70 K HN 0.071 nan 8.250 nan 0.000 0.437 71 A N 1.332 124.175 122.820 0.038 0.000 1.870 71 A HA -0.304 4.016 4.320 0.000 0.000 0.219 71 A C 2.424 180.052 177.584 0.072 0.000 1.224 71 A CA 2.844 54.939 52.037 0.097 0.000 0.650 71 A CB -1.576 17.461 19.000 0.063 0.000 0.836 71 A HN 0.579 nan 8.150 nan 0.000 0.454 72 A N -0.675 122.165 122.820 0.035 0.000 1.859 72 A HA -0.288 4.032 4.320 0.000 0.000 0.218 72 A C 2.192 179.798 177.584 0.037 0.000 1.209 72 A CA 2.171 54.231 52.037 0.037 0.000 0.639 72 A CB -0.766 18.246 19.000 0.020 0.000 0.835 72 A HN 0.601 nan 8.150 nan 0.000 0.450 73 R N -1.457 119.032 120.500 -0.018 0.000 2.159 73 R HA -0.279 4.061 4.340 0.000 0.000 0.249 73 R C 2.117 178.432 176.300 0.025 0.000 1.136 73 R CA 2.265 58.340 56.100 -0.042 0.000 0.951 73 R CB -0.904 29.305 30.300 -0.153 0.000 0.876 73 R HN 0.831 nan 8.270 nan 0.000 0.440 74 H N 0.351 119.445 119.070 0.039 0.000 2.253 74 H HA -0.159 4.397 4.556 0.000 0.000 0.296 74 H C 2.457 177.835 175.328 0.084 0.000 1.067 74 H CA 2.058 58.133 56.048 0.044 0.000 1.245 74 H CB -0.029 29.741 29.762 0.012 0.000 1.364 74 H HN 0.278 nan 8.280 nan 0.000 0.494 75 K N 0.939 121.468 120.400 0.214 0.000 2.089 75 K HA -0.177 4.143 4.320 0.000 0.000 0.210 75 K C 2.335 179.147 176.600 0.352 0.000 1.048 75 K CA 1.310 57.754 56.287 0.262 0.000 0.926 75 K CB -0.357 32.242 32.500 0.166 0.000 0.714 75 K HN 0.242 nan 8.250 nan 0.000 0.448 76 A N 3.262 126.207 122.820 0.207 0.000 1.844 76 A HA -0.307 4.013 4.320 0.000 0.000 0.214 76 A C 2.077 179.743 177.584 0.136 0.000 1.217 76 A CA 2.163 54.286 52.037 0.144 0.000 0.644 76 A CB -1.467 17.586 19.000 0.088 0.000 0.850 76 A HN 0.751 nan 8.150 nan 0.000 0.456 77 N N -0.237 118.534 118.700 0.120 0.000 2.348 77 N HA -0.120 4.621 4.740 0.000 0.000 0.185 77 N C 1.724 177.313 175.510 0.130 0.000 1.019 77 N CA 1.117 54.230 53.050 0.104 0.000 0.880 77 N CB -0.382 38.157 38.487 0.087 0.000 0.965 77 N HN 0.510 nan 8.380 nan 0.000 0.437 78 L N 0.821 122.162 121.223 0.196 0.000 1.973 78 L HA -0.155 4.185 4.340 0.000 0.000 0.208 78 L C 2.383 179.344 176.870 0.151 0.000 1.073 78 L CA 1.712 56.688 54.840 0.226 0.000 0.746 78 L CB -0.904 41.373 42.059 0.363 0.000 0.891 78 L HN 0.294 nan 8.230 nan 0.000 0.433 79 T N 0.183 114.811 114.554 0.122 0.000 2.592 79 T HA -0.352 3.998 4.350 0.000 0.000 0.267 79 T C 1.853 176.525 174.700 -0.046 0.000 1.060 79 T CA 1.818 63.854 62.100 -0.108 0.000 1.167 79 T CB -0.608 68.174 68.868 -0.143 0.000 0.863 79 T HN 0.525 nan 8.240 nan 0.000 0.431 80 A N 1.309 124.133 122.820 0.005 0.000 1.971 80 A HA -0.297 4.023 4.320 0.000 0.000 0.222 80 A C 2.301 179.889 177.584 0.006 0.000 1.182 80 A CA 2.200 54.241 52.037 0.006 0.000 0.649 80 A CB -0.689 18.326 19.000 0.025 0.000 0.818 80 A HN 0.675 nan 8.150 nan 0.000 0.458 81 Q N -1.133 118.680 119.800 0.023 0.000 2.089 81 Q HA -0.045 4.295 4.340 0.000 0.000 0.195 81 Q C 2.180 178.185 176.000 0.009 0.000 0.963 81 Q CA 1.198 57.016 55.803 0.025 0.000 0.834 81 Q CB -0.447 28.321 28.738 0.050 0.000 0.906 81 Q HN 0.899 nan 8.270 nan 0.000 0.452 82 I N 1.124 121.694 120.570 0.000 0.000 2.300 82 I HA -0.276 3.895 4.170 0.000 0.000 0.252 82 I C 0.893 176.986 176.117 -0.040 0.000 1.119 82 I CA 1.968 63.255 61.300 -0.022 0.000 1.384 82 I CB -0.488 37.477 38.000 -0.058 0.000 1.062 82 I HN 0.171 nan 8.210 nan 0.000 0.426 83 N N -0.624 118.046 118.700 -0.049 0.000 2.282 83 N HA 0.084 4.824 4.740 0.000 0.000 0.240 83 N C 1.070 176.564 175.510 -0.026 0.000 1.182 83 N CA -0.281 52.743 53.050 -0.043 0.000 0.874 83 N CB -0.060 38.390 38.487 -0.061 0.000 1.126 83 N HN 0.217 nan 8.380 nan 0.000 0.516 84 K N 0.239 120.630 120.400 -0.014 0.000 2.228 84 K HA 0.181 4.502 4.320 0.000 0.000 0.202 84 K C 0.034 176.632 176.600 -0.005 0.000 1.051 84 K CA 0.609 56.893 56.287 -0.006 0.000 0.960 84 K CB 0.150 32.652 32.500 0.003 0.000 0.743 84 K HN 0.356 nan 8.250 nan 0.000 0.458 85 L N -0.627 120.593 121.223 -0.005 0.000 3.443 85 L HA 0.346 4.687 4.340 0.000 0.000 0.339 85 L C -0.884 175.981 176.870 -0.008 0.000 1.326 85 L CA -0.143 54.694 54.840 -0.005 0.000 0.920 85 L CB 1.050 43.109 42.059 -0.000 0.000 1.364 85 L HN 0.018 nan 8.230 nan 0.000 0.612 86 A N 0.000 122.812 122.820 -0.013 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 86 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486