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 1s5d_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLCA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLCVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.707 174.700 0.011 0.000 1.109 1 T CA 0.000 62.108 62.100 0.013 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 P HA 0.374 nan 4.420 nan 0.000 0.274 2 P C -0.077 177.230 177.300 0.011 0.000 1.231 2 P CA -0.348 62.761 63.100 0.014 0.000 0.790 2 P CB 1.099 32.814 31.700 0.025 0.000 0.951 3 Q N 0.503 120.306 119.800 0.005 0.000 2.282 3 Q HA 0.090 4.433 4.340 0.005 0.000 0.206 3 Q C -0.094 175.906 176.000 0.000 0.000 0.878 3 Q CA 0.127 55.932 55.803 0.003 0.000 0.944 3 Q CB 0.239 28.977 28.738 0.000 0.000 1.100 3 Q HN 0.673 nan 8.270 nan 0.000 0.509 4 N N -1.935 116.765 118.700 -0.001 0.000 2.927 4 N HA 0.127 4.870 4.740 0.005 0.000 0.248 4 N C -0.127 175.377 175.510 -0.010 0.000 1.443 4 N CA -0.660 52.386 53.050 -0.007 0.000 0.870 4 N CB 0.226 38.707 38.487 -0.010 0.000 1.444 4 N HN -0.091 nan 8.380 nan 0.000 0.519 5 I N -0.417 120.141 120.570 -0.020 0.000 2.394 5 I HA -0.183 3.990 4.170 0.005 0.000 0.251 5 I C 0.992 177.087 176.117 -0.037 0.000 1.136 5 I CA 1.462 62.743 61.300 -0.033 0.000 1.425 5 I CB -0.090 37.883 38.000 -0.046 0.000 1.079 5 I HN 0.731 nan 8.210 nan 0.000 0.425 6 T N 0.654 115.189 114.554 -0.032 0.000 2.737 6 T HA -0.160 4.193 4.350 0.005 0.000 0.265 6 T C 1.404 176.091 174.700 -0.021 0.000 1.038 6 T CA 1.722 63.802 62.100 -0.033 0.000 1.144 6 T CB -0.288 68.562 68.868 -0.031 0.000 0.866 6 T HN 0.391 nan 8.240 nan 0.000 0.434 7 D N 0.873 121.266 120.400 -0.011 0.000 2.178 7 D HA 0.016 4.659 4.640 0.005 0.000 0.202 7 D C 2.021 178.330 176.300 0.014 0.000 0.974 7 D CA 0.366 54.364 54.000 -0.003 0.000 0.841 7 D CB -0.459 40.339 40.800 -0.004 0.000 0.953 7 D HN 0.245 nan 8.370 nan 0.000 0.478 8 L N 0.187 121.425 121.223 0.026 0.000 2.017 8 L HA -0.187 4.156 4.340 0.005 0.000 0.208 8 L C 2.463 179.412 176.870 0.131 0.000 1.073 8 L CA 1.354 56.241 54.840 0.078 0.000 0.745 8 L CB -0.229 41.862 42.059 0.052 0.000 0.894 8 L HN 0.131 nan 8.230 nan 0.000 0.432 9 C N -0.089 119.235 119.300 0.041 0.000 2.429 9 C HA -0.119 4.344 4.460 0.005 0.000 0.277 9 C C 2.971 178.002 174.990 0.069 0.000 1.262 9 C CA 0.854 59.879 59.018 0.013 0.000 1.733 9 C CB -1.152 26.546 27.740 -0.072 0.000 2.010 9 C HN 0.665 nan 8.230 nan 0.000 0.483 10 A N -0.181 122.657 122.820 0.030 0.000 2.172 10 A HA -0.090 4.233 4.320 0.005 0.000 0.216 10 A C 1.913 179.491 177.584 -0.010 0.000 1.154 10 A CA 1.325 53.367 52.037 0.008 0.000 0.701 10 A CB -0.594 18.400 19.000 -0.010 0.000 0.789 10 A HN 0.828 nan 8.150 nan 0.000 0.465 11 E N -1.699 118.488 120.200 -0.021 0.000 2.482 11 E HA 0.002 4.355 4.350 0.005 0.000 0.196 11 E C -0.775 175.554 176.600 -0.452 0.000 1.047 11 E CA 0.221 56.486 56.400 -0.224 0.000 0.869 11 E CB 0.015 29.534 29.700 -0.302 0.000 0.836 11 E HN 0.773 nan 8.360 nan 0.000 0.520 12 Y N -0.859 119.447 120.300 0.011 0.000 2.485 12 Y HA 0.396 4.948 4.550 0.004 0.000 0.345 12 Y C 0.741 176.676 175.900 0.059 0.000 0.998 12 Y CA -0.810 57.328 58.100 0.063 0.000 1.059 12 Y CB 0.734 39.242 38.460 0.080 0.000 1.234 12 Y HN 0.013 nan 8.280 nan 0.000 0.461 13 H N -0.218 118.996 119.070 0.240 0.000 2.551 13 H HA 0.376 4.935 4.556 0.005 0.000 0.358 13 H C 0.324 175.799 175.328 0.245 0.000 1.151 13 H CA -0.552 55.601 56.048 0.176 0.000 1.374 13 H CB 0.054 29.893 29.762 0.129 0.000 1.473 13 H HN 0.917 nan 8.280 nan 0.000 0.574 14 N N -0.715 118.083 118.700 0.163 0.000 2.747 14 N HA -0.189 4.554 4.740 0.005 0.000 0.249 14 N C -0.073 175.534 175.510 0.163 0.000 1.107 14 N CA 1.065 54.218 53.050 0.172 0.000 0.707 14 N CB -1.115 37.507 38.487 0.225 0.000 1.054 14 N HN 1.118 nan 8.380 nan 0.000 0.555 15 T N -2.392 112.187 114.554 0.041 0.000 2.932 15 T HA 0.661 5.014 4.350 0.005 0.000 0.289 15 T C -0.430 174.203 174.700 -0.110 0.000 1.039 15 T CA -0.880 61.148 62.100 -0.121 0.000 1.024 15 T CB 2.743 71.463 68.868 -0.248 0.000 1.090 15 T HN 0.292 nan 8.240 nan 0.000 0.496 16 Q N 0.700 120.407 119.800 -0.155 0.000 2.511 16 Q HA 0.579 4.922 4.340 0.005 0.000 0.289 16 Q C -1.603 174.305 176.000 -0.154 0.000 1.021 16 Q CA -1.233 54.478 55.803 -0.153 0.000 0.785 16 Q CB 1.643 30.268 28.738 -0.188 0.000 1.472 16 Q HN 0.568 nan 8.270 nan 0.000 0.411 17 I N 2.266 122.742 120.570 -0.157 0.000 2.365 17 I HA 0.301 4.474 4.170 0.005 0.000 0.291 17 I C -0.193 175.811 176.117 -0.187 0.000 1.004 17 I CA -0.360 60.864 61.300 -0.128 0.000 1.311 17 I CB 0.882 38.823 38.000 -0.098 0.000 1.401 17 I HN 0.630 nan 8.210 nan 0.000 0.491 18 H N 4.447 123.467 119.070 -0.083 0.000 2.476 18 H HA 0.309 4.868 4.556 0.005 0.000 0.328 18 H C -0.442 174.815 175.328 -0.118 0.000 1.073 18 H CA -0.350 55.664 56.048 -0.056 0.000 1.229 18 H CB 1.750 31.500 29.762 -0.019 0.000 1.432 18 H HN 0.409 nan 8.280 nan 0.000 0.477 19 T N 5.532 120.088 114.554 0.002 0.000 2.743 19 T HA 0.129 4.482 4.350 0.005 0.000 0.292 19 T C 1.151 175.809 174.700 -0.070 0.000 0.972 19 T CA -0.560 61.513 62.100 -0.045 0.000 0.967 19 T CB 0.810 69.656 68.868 -0.037 0.000 0.926 19 T HN 0.282 nan 8.240 nan 0.000 0.459 20 L N 2.218 123.353 121.223 -0.145 0.000 2.349 20 L HA 0.298 4.641 4.340 0.005 0.000 0.200 20 L C 1.131 177.941 176.870 -0.100 0.000 1.064 20 L CA 0.610 55.316 54.840 -0.224 0.000 0.821 20 L CB -1.048 40.670 42.059 -0.569 0.000 1.027 20 L HN 0.648 nan 8.230 nan 0.000 0.476 21 N N 2.244 120.908 118.700 -0.060 0.000 2.699 21 N HA -0.223 4.520 4.740 0.005 0.000 0.256 21 N C -0.374 175.160 175.510 0.040 0.000 0.993 21 N CA 1.048 54.096 53.050 -0.003 0.000 0.759 21 N CB -0.777 37.709 38.487 -0.002 0.000 0.906 21 N HN 0.460 nan 8.380 nan 0.000 0.541 22 D N -0.512 119.940 120.400 0.087 0.000 2.654 22 D HA 0.225 4.868 4.640 0.005 0.000 0.231 22 D C -0.699 175.788 176.300 0.311 0.000 1.239 22 D CA -0.699 53.412 54.000 0.185 0.000 0.790 22 D CB 1.103 42.035 40.800 0.220 0.000 1.480 22 D HN 0.199 nan 8.370 nan 0.000 0.442 23 K N 1.363 121.919 120.400 0.260 0.000 2.219 23 K HA 0.397 4.720 4.320 0.005 0.000 0.258 23 K C 0.155 176.919 176.600 0.273 0.000 1.008 23 K CA -0.494 55.932 56.287 0.232 0.000 0.928 23 K CB 0.720 33.289 32.500 0.115 0.000 0.983 23 K HN 0.378 nan 8.250 nan 0.000 0.484 24 I N 2.495 123.127 120.570 0.103 0.000 2.618 24 I HA -0.066 4.107 4.170 0.005 0.000 0.284 24 I C 0.915 177.087 176.117 0.092 0.000 1.146 24 I CA -0.143 61.049 61.300 -0.180 0.000 1.425 24 I CB 0.251 38.216 38.000 -0.058 0.000 1.383 24 I HN 0.688 nan 8.210 nan 0.000 0.562 25 F N 5.332 125.208 119.950 -0.123 0.000 2.219 25 F HA -0.014 4.516 4.527 0.005 0.000 0.294 25 F C 1.283 177.116 175.800 0.055 0.000 1.086 25 F CA 0.621 58.640 58.000 0.031 0.000 1.330 25 F CB 0.304 39.308 39.000 0.007 0.000 1.047 25 F HN 0.523 nan 8.300 nan 0.000 0.495 26 S N -1.406 114.250 115.700 -0.074 0.000 2.546 26 S HA 0.438 4.911 4.470 0.005 0.000 0.274 26 S C -1.596 172.792 174.600 -0.353 0.000 1.121 26 S CA -0.587 57.423 58.200 -0.316 0.000 0.887 26 S CB 1.715 64.837 63.200 -0.130 0.000 1.094 26 S HN 0.223 nan 8.310 nan 0.000 0.474 27 Y N 1.094 120.977 120.300 -0.696 0.000 2.361 27 Y HA 0.660 5.213 4.550 0.005 0.000 0.337 27 Y C -0.975 174.739 175.900 -0.309 0.000 0.965 27 Y CA -0.146 57.670 58.100 -0.472 0.000 1.091 27 Y CB 2.230 40.349 38.460 -0.569 0.000 1.182 27 Y HN 0.880 nan 8.280 nan 0.000 0.450 28 T N 6.502 120.548 114.554 -0.846 0.000 2.848 28 T HA 0.419 4.772 4.350 0.005 0.000 0.285 28 T C -1.384 172.893 174.700 -0.706 0.000 0.995 28 T CA -0.846 60.917 62.100 -0.561 0.000 0.970 28 T CB 1.386 70.068 68.868 -0.310 0.000 0.976 28 T HN 0.729 nan 8.240 nan 0.000 0.441 29 E N 0.937 120.895 120.200 -0.402 0.000 2.367 29 E HA 0.729 5.082 4.350 0.005 0.000 0.273 29 E C -1.355 175.182 176.600 -0.104 0.000 0.903 29 E CA -0.888 55.370 56.400 -0.237 0.000 0.764 29 E CB 2.114 31.760 29.700 -0.089 0.000 1.252 29 E HN 0.428 nan 8.360 nan 0.000 0.446 30 S N 1.855 117.513 115.700 -0.070 0.000 2.541 30 S HA 0.389 4.862 4.470 0.005 0.000 0.280 30 S C -0.240 174.347 174.600 -0.022 0.000 1.112 30 S CA -0.804 57.369 58.200 -0.044 0.000 0.925 30 S CB 1.030 64.201 63.200 -0.049 0.000 1.067 30 S HN 0.649 nan 8.310 nan 0.000 0.479 31 L N 2.729 123.943 121.223 -0.015 0.000 2.808 31 L HA 0.755 5.098 4.340 0.005 0.000 0.246 31 L C 0.691 177.556 176.870 -0.009 0.000 1.153 31 L CA -0.268 54.567 54.840 -0.008 0.000 0.956 31 L CB -0.263 41.795 42.059 -0.003 0.000 1.270 31 L HN 0.561 nan 8.230 nan 0.000 0.528 32 A N 0.889 123.701 122.820 -0.013 0.000 2.462 32 A HA 0.554 4.877 4.320 0.005 0.000 0.243 32 A C 0.986 178.565 177.584 -0.009 0.000 1.076 32 A CA 0.225 52.255 52.037 -0.012 0.000 0.773 32 A CB -0.313 18.678 19.000 -0.015 0.000 1.010 32 A HN 0.442 nan 8.150 nan 0.000 0.493 33 G N 0.708 109.503 108.800 -0.007 0.000 2.272 33 G HA2 0.368 4.332 3.960 0.005 0.000 0.247 33 G HA3 0.368 4.332 3.960 0.005 0.000 0.247 33 G C 0.527 175.424 174.900 -0.005 0.000 1.272 33 G CA 0.310 45.407 45.100 -0.005 0.000 0.921 33 G HN 0.999 nan 8.290 nan 0.000 0.495 34 K N 0.328 120.726 120.400 -0.004 0.000 3.472 34 K HA -0.158 4.165 4.320 0.005 0.000 0.315 34 K C 0.678 177.277 176.600 -0.002 0.000 1.320 34 K CA 1.146 57.432 56.287 -0.002 0.000 0.962 34 K CB -0.556 31.944 32.500 -0.001 0.000 1.251 34 K HN 0.469 nan 8.250 nan 0.000 0.443 35 R N 0.967 121.464 120.500 -0.006 0.000 2.734 35 R HA 0.102 4.445 4.340 0.005 0.000 0.395 35 R C -0.991 175.301 176.300 -0.014 0.000 1.096 35 R CA -0.164 55.930 56.100 -0.010 0.000 1.071 35 R CB 0.559 30.850 30.300 -0.014 0.000 1.348 35 R HN 0.180 nan 8.270 nan 0.000 0.600 36 E N 2.463 122.657 120.200 -0.010 0.000 1.814 36 E HA 0.165 4.518 4.350 0.005 0.000 0.264 36 E C 0.576 177.169 176.600 -0.011 0.000 1.179 36 E CA 0.153 56.546 56.400 -0.011 0.000 0.972 36 E CB 0.279 29.974 29.700 -0.009 0.000 1.077 36 E HN 0.292 nan 8.360 nan 0.000 0.417 37 M N -0.674 118.914 119.600 -0.019 0.000 2.755 37 M HA 0.861 5.345 4.480 0.005 0.000 0.273 37 M C -1.533 174.737 176.300 -0.051 0.000 1.278 37 M CA -1.259 54.031 55.300 -0.018 0.000 0.819 37 M CB 1.848 34.441 32.600 -0.011 0.000 1.694 37 M HN 0.143 nan 8.290 nan 0.000 0.460 38 A N 1.345 124.134 122.820 -0.051 0.000 2.401 38 A HA 0.933 5.256 4.320 0.005 0.000 0.310 38 A C -1.302 176.211 177.584 -0.119 0.000 1.075 38 A CA -0.811 51.137 52.037 -0.149 0.000 0.746 38 A CB 1.423 20.372 19.000 -0.085 0.000 1.277 38 A HN 0.827 nan 8.150 nan 0.000 0.425 39 I N 2.277 122.714 120.570 -0.221 0.000 2.533 39 I HA 0.465 4.639 4.170 0.005 0.000 0.290 39 I C -0.578 175.446 176.117 -0.155 0.000 1.056 39 I CA -0.496 60.730 61.300 -0.123 0.000 1.057 39 I CB 1.930 39.859 38.000 -0.118 0.000 1.240 39 I HN 0.726 nan 8.210 nan 0.000 0.423 40 I N 2.317 122.881 120.570 -0.010 0.000 2.693 40 I HA 0.841 5.014 4.170 0.005 0.000 0.303 40 I C -0.265 175.861 176.117 0.015 0.000 1.025 40 I CA -0.352 60.939 61.300 -0.015 0.000 1.086 40 I CB 2.337 40.362 38.000 0.041 0.000 1.268 40 I HN 0.590 nan 8.210 nan 0.000 0.440 41 T N 0.497 115.012 114.554 -0.065 0.000 2.916 41 T HA 0.702 5.055 4.350 0.005 0.000 0.292 41 T C -0.911 173.700 174.700 -0.149 0.000 1.064 41 T CA -0.546 61.556 62.100 0.003 0.000 1.011 41 T CB 1.726 70.630 68.868 0.059 0.000 1.152 41 T HN 0.471 nan 8.240 nan 0.000 0.510 42 F N 0.634 120.687 119.950 0.173 0.000 2.575 42 F HA 0.500 5.030 4.527 0.005 0.000 0.330 42 F C 1.785 177.593 175.800 0.013 0.000 1.056 42 F CA -1.318 56.789 58.000 0.178 0.000 0.964 42 F CB 2.158 41.264 39.000 0.176 0.000 1.258 42 F HN 0.817 nan 8.300 nan 0.000 0.484 43 K N -0.097 120.394 120.400 0.152 0.000 2.209 43 K HA -0.189 4.134 4.320 0.005 0.000 0.204 43 K C 0.853 177.381 176.600 -0.121 0.000 1.048 43 K CA 1.830 57.999 56.287 -0.196 0.000 0.940 43 K CB -0.469 31.990 32.500 -0.068 0.000 0.729 43 K HN 0.627 nan 8.250 nan 0.000 0.451 44 N N 0.724 119.441 118.700 0.028 0.000 2.571 44 N HA -0.021 4.722 4.740 0.005 0.000 0.189 44 N C 1.118 176.620 175.510 -0.014 0.000 1.154 44 N CA 1.023 54.078 53.050 0.010 0.000 0.907 44 N CB 0.199 38.714 38.487 0.045 0.000 0.977 44 N HN 0.531 nan 8.380 nan 0.000 0.449 45 G N -1.452 107.326 108.800 -0.037 0.000 2.195 45 G HA2 -0.231 3.733 3.960 0.005 0.000 0.246 45 G HA3 -0.231 3.733 3.960 0.005 0.000 0.246 45 G C 0.266 175.130 174.900 -0.059 0.000 0.984 45 G CA 0.196 45.258 45.100 -0.063 0.000 0.633 45 G HN 0.853 nan 8.290 nan 0.000 0.525 46 A N 0.407 123.224 122.820 -0.004 0.000 2.520 46 A HA 0.587 4.910 4.320 0.005 0.000 0.245 46 A C 0.582 178.013 177.584 -0.255 0.000 1.072 46 A CA 1.586 53.535 52.037 -0.146 0.000 0.761 46 A CB 0.264 19.271 19.000 0.012 0.000 1.004 46 A HN 0.853 nan 8.150 nan 0.000 0.499 47 T N 2.564 116.723 114.554 -0.658 0.000 2.848 47 T HA 0.665 5.018 4.350 0.005 0.000 0.285 47 T C -1.005 173.184 174.700 -0.852 0.000 0.995 47 T CA 0.045 61.841 62.100 -0.506 0.000 0.970 47 T CB 0.524 69.222 68.868 -0.283 0.000 0.976 47 T HN 0.392 nan 8.240 nan 0.000 0.441 48 F N 1.593 121.569 119.950 0.042 0.000 2.599 48 F HA 0.549 5.080 4.527 0.006 0.000 0.311 48 F C 0.074 175.904 175.800 0.050 0.000 1.076 48 F CA -1.160 56.877 58.000 0.062 0.000 0.937 48 F CB 2.018 41.082 39.000 0.106 0.000 1.282 48 F HN 0.475 nan 8.300 nan 0.000 0.460 49 Q N 0.347 120.301 119.800 0.257 0.000 2.351 49 Q HA 0.834 5.177 4.340 0.005 0.000 0.273 49 Q C -1.813 174.296 176.000 0.181 0.000 1.077 49 Q CA -1.140 54.758 55.803 0.159 0.000 0.843 49 Q CB 2.477 31.282 28.738 0.111 0.000 1.367 49 Q HN 0.439 nan 8.270 nan 0.000 0.449 50 V N 2.048 122.038 119.914 0.126 0.000 2.383 50 V HA 0.183 4.306 4.120 0.005 0.000 0.275 50 V C -0.018 176.137 176.094 0.101 0.000 1.036 50 V CA -0.551 61.825 62.300 0.127 0.000 0.889 50 V CB 0.923 32.804 31.823 0.098 0.000 0.985 50 V HN 0.778 nan 8.190 nan 0.000 0.459 51 E N 2.600 122.881 120.200 0.136 0.000 2.398 51 E HA 0.186 4.539 4.350 0.005 0.000 0.263 51 E C -0.413 176.225 176.600 0.064 0.000 1.046 51 E CA -0.430 56.043 56.400 0.120 0.000 0.908 51 E CB 1.184 30.999 29.700 0.192 0.000 0.963 51 E HN 0.484 nan 8.360 nan 0.000 0.431 52 V N 4.633 124.579 119.914 0.053 0.000 2.617 52 V HA -0.011 4.112 4.120 0.005 0.000 0.304 52 V C -1.993 174.116 176.094 0.024 0.000 1.040 52 V CA -1.025 61.288 62.300 0.022 0.000 1.149 52 V CB -0.042 31.796 31.823 0.025 0.000 0.914 52 V HN 0.604 nan 8.190 nan 0.000 0.487 53 P HA 0.326 nan 4.420 nan 0.000 0.265 53 P C 0.255 177.597 177.300 0.069 0.000 1.193 53 P CA 0.593 63.602 63.100 -0.153 0.000 0.765 53 P CB 0.627 32.233 31.700 -0.156 0.000 0.823 54 G N 0.307 109.283 108.800 0.294 0.000 2.749 54 G HA2 0.359 4.322 3.960 0.005 0.000 0.300 54 G HA3 0.359 4.322 3.960 0.005 0.000 0.300 54 G C 0.678 175.658 174.900 0.134 0.000 1.352 54 G CA -0.185 45.014 45.100 0.165 0.000 0.789 54 G HN 0.326 nan 8.290 nan 0.000 0.509 55 S N -0.437 115.285 115.700 0.037 0.000 2.507 55 S HA -0.157 4.316 4.470 0.005 0.000 0.235 55 S C 1.848 176.418 174.600 -0.049 0.000 0.988 55 S CA 1.706 59.908 58.200 0.004 0.000 0.944 55 S CB -0.140 63.054 63.200 -0.010 0.000 0.762 55 S HN 0.722 nan 8.310 nan 0.000 0.526 56 Q N 1.034 120.752 119.800 -0.136 0.000 2.488 56 Q HA -0.013 4.331 4.340 0.005 0.000 0.211 56 Q C -0.470 175.293 176.000 -0.395 0.000 0.967 56 Q CA 0.822 56.448 55.803 -0.294 0.000 0.926 56 Q CB -0.630 27.853 28.738 -0.425 0.000 0.992 56 Q HN 0.759 nan 8.270 nan 0.000 0.506 57 H N 1.076 120.097 119.070 -0.081 0.000 2.472 57 H HA 0.482 5.041 4.556 0.005 0.000 0.338 57 H C 0.162 175.474 175.328 -0.026 0.000 1.133 57 H CA -0.834 55.178 56.048 -0.061 0.000 1.216 57 H CB 1.468 31.201 29.762 -0.048 0.000 1.497 57 H HN 0.248 nan 8.280 nan 0.000 0.500 58 I N -1.116 119.520 120.570 0.110 0.000 2.834 58 I HA 0.233 4.406 4.170 0.005 0.000 0.305 58 I C 0.335 176.498 176.117 0.077 0.000 1.008 58 I CA -0.685 60.660 61.300 0.075 0.000 1.273 58 I CB 1.114 39.152 38.000 0.063 0.000 1.432 58 I HN 0.448 nan 8.210 nan 0.000 0.557 59 D N 1.711 122.142 120.400 0.052 0.000 2.149 59 D HA -0.170 4.473 4.640 0.005 0.000 0.198 59 D C 2.303 178.626 176.300 0.038 0.000 0.990 59 D CA 2.017 56.041 54.000 0.039 0.000 0.839 59 D CB -0.114 40.704 40.800 0.029 0.000 0.948 59 D HN 0.795 nan 8.370 nan 0.000 0.460 60 S N 0.030 115.758 115.700 0.047 0.000 2.447 60 S HA -0.149 4.324 4.470 0.005 0.000 0.233 60 S C 1.719 176.349 174.600 0.051 0.000 1.006 60 S CA 0.658 58.886 58.200 0.046 0.000 0.957 60 S CB -0.292 62.940 63.200 0.053 0.000 0.773 60 S HN 0.314 nan 8.310 nan 0.000 0.507 61 Q N 0.758 120.596 119.800 0.064 0.000 2.389 61 Q HA 0.133 4.476 4.340 0.005 0.000 0.204 61 Q C 1.923 177.926 176.000 0.006 0.000 0.944 61 Q CA 0.497 56.339 55.803 0.065 0.000 0.908 61 Q CB -0.089 28.726 28.738 0.129 0.000 1.002 61 Q HN 0.610 nan 8.270 nan 0.000 0.493 62 K N 1.391 121.785 120.400 -0.009 0.000 2.063 62 K HA -0.194 4.129 4.320 0.005 0.000 0.208 62 K C 2.065 178.649 176.600 -0.028 0.000 1.048 62 K CA 1.612 57.872 56.287 -0.044 0.000 0.928 62 K CB -0.085 32.399 32.500 -0.028 0.000 0.713 62 K HN 0.194 nan 8.250 nan 0.000 0.442 63 K N 0.371 120.768 120.400 -0.005 0.000 2.148 63 K HA -0.012 4.311 4.320 0.005 0.000 0.204 63 K C 2.062 178.665 176.600 0.006 0.000 1.050 63 K CA 1.337 57.625 56.287 0.002 0.000 0.942 63 K CB -0.084 32.422 32.500 0.009 0.000 0.724 63 K HN 0.028 nan 8.250 nan 0.000 0.446 64 A N 1.541 124.369 122.820 0.013 0.000 1.970 64 A HA 0.083 4.406 4.320 0.005 0.000 0.216 64 A C 2.086 179.683 177.584 0.022 0.000 1.170 64 A CA 0.569 52.621 52.037 0.024 0.000 0.645 64 A CB -0.399 18.627 19.000 0.042 0.000 0.816 64 A HN 0.274 nan 8.150 nan 0.000 0.447 65 I N -0.175 120.393 120.570 -0.003 0.000 2.252 65 I HA -0.197 3.976 4.170 0.005 0.000 0.245 65 I C 2.313 178.431 176.117 0.001 0.000 1.102 65 I CA 1.103 62.394 61.300 -0.015 0.000 1.385 65 I CB -0.175 37.760 38.000 -0.108 0.000 1.064 65 I HN 0.241 nan 8.210 nan 0.000 0.414 66 E N 0.486 120.683 120.200 -0.005 0.000 2.106 66 E HA -0.220 4.133 4.350 0.005 0.000 0.192 66 E C 2.142 178.753 176.600 0.019 0.000 0.984 66 E CA 0.897 57.301 56.400 0.007 0.000 0.806 66 E CB -0.388 29.312 29.700 0.001 0.000 0.750 66 E HN 0.428 nan 8.360 nan 0.000 0.458 67 R N 0.218 120.729 120.500 0.018 0.000 2.096 67 R HA -0.123 4.220 4.340 0.005 0.000 0.235 67 R C 2.271 178.589 176.300 0.029 0.000 1.127 67 R CA 1.573 57.685 56.100 0.020 0.000 0.968 67 R CB -0.163 30.148 30.300 0.018 0.000 0.861 67 R HN 0.063 nan 8.270 nan 0.000 0.440 68 M N 1.078 120.701 119.600 0.038 0.000 2.175 68 M HA -0.087 4.396 4.480 0.005 0.000 0.264 68 M C 1.568 177.912 176.300 0.073 0.000 1.063 68 M CA 1.786 57.117 55.300 0.053 0.000 1.119 68 M CB 0.060 32.697 32.600 0.062 0.000 1.377 68 M HN 0.007 nan 8.290 nan 0.000 0.415 69 K N -0.136 120.312 120.400 0.080 0.000 2.097 69 K HA -0.145 4.178 4.320 0.005 0.000 0.206 69 K C 1.601 178.252 176.600 0.086 0.000 1.049 69 K CA 1.462 57.825 56.287 0.126 0.000 0.933 69 K CB -0.355 32.216 32.500 0.119 0.000 0.717 69 K HN 0.368 nan 8.250 nan 0.000 0.442 70 D N 0.281 120.705 120.400 0.040 0.000 2.104 70 D HA -0.130 4.513 4.640 0.005 0.000 0.194 70 D C 1.892 178.180 176.300 -0.020 0.000 0.994 70 D CA 1.406 55.407 54.000 0.000 0.000 0.830 70 D CB -0.450 40.351 40.800 0.002 0.000 0.959 70 D HN 0.116 nan 8.370 nan 0.000 0.452 71 T N 1.150 115.707 114.554 0.004 0.000 2.746 71 T HA -0.050 4.303 4.350 0.005 0.000 0.267 71 T C 2.224 176.923 174.700 -0.002 0.000 1.039 71 T CA 0.551 62.652 62.100 0.002 0.000 1.142 71 T CB -0.249 68.630 68.868 0.018 0.000 0.866 71 T HN 0.108 nan 8.240 nan 0.000 0.444 72 L N 0.531 121.773 121.223 0.032 0.000 2.046 72 L HA -0.057 4.286 4.340 0.005 0.000 0.208 72 L C 2.841 179.631 176.870 -0.134 0.000 1.077 72 L CA 1.308 56.184 54.840 0.060 0.000 0.747 72 L CB -0.546 41.644 42.059 0.217 0.000 0.896 72 L HN 0.174 nan 8.230 nan 0.000 0.432 73 R N 0.488 120.750 120.500 -0.397 0.000 2.083 73 R HA -0.217 4.127 4.340 0.005 0.000 0.237 73 R C 2.220 178.324 176.300 -0.326 0.000 1.137 73 R CA 1.889 57.488 56.100 -0.834 0.000 0.951 73 R CB -0.227 29.688 30.300 -0.642 0.000 0.851 73 R HN 0.206 nan 8.270 nan 0.000 0.434 74 I N 0.559 121.024 120.570 -0.175 0.000 2.876 74 I HA 0.025 4.198 4.170 0.005 0.000 0.264 74 I C 1.990 178.062 176.117 -0.074 0.000 1.204 74 I CA 0.860 62.097 61.300 -0.104 0.000 1.485 74 I CB 0.135 38.090 38.000 -0.075 0.000 1.103 74 I HN 0.283 nan 8.210 nan 0.000 0.446 75 A N -0.228 122.565 122.820 -0.044 0.000 1.898 75 A HA -0.281 4.043 4.320 0.005 0.000 0.216 75 A C 2.314 179.890 177.584 -0.014 0.000 1.181 75 A CA 1.808 53.838 52.037 -0.012 0.000 0.620 75 A CB -1.184 17.835 19.000 0.032 0.000 0.819 75 A HN 0.553 nan 8.150 nan 0.000 0.442 76 Y N 0.640 120.880 120.300 -0.101 0.000 2.097 76 Y HA -0.219 4.333 4.550 0.005 0.000 0.282 76 Y C 1.918 177.761 175.900 -0.095 0.000 1.152 76 Y CA 2.060 60.102 58.100 -0.098 0.000 1.136 76 Y CB -0.466 37.927 38.460 -0.112 0.000 0.975 76 Y HN 0.208 nan 8.280 nan 0.000 0.498 77 L N -0.338 120.687 121.223 -0.331 0.000 2.056 77 L HA -0.184 4.159 4.340 0.005 0.000 0.207 77 L C 2.377 179.076 176.870 -0.285 0.000 1.078 77 L CA 1.936 56.553 54.840 -0.371 0.000 0.749 77 L CB -0.917 41.050 42.059 -0.153 0.000 0.901 77 L HN 0.410 nan 8.230 nan 0.000 0.433 78 T N -3.966 110.478 114.554 -0.184 0.000 3.148 78 T HA 0.009 4.362 4.350 0.005 0.000 0.253 78 T C 0.642 175.269 174.700 -0.122 0.000 1.134 78 T CA -0.019 62.005 62.100 -0.127 0.000 1.051 78 T CB -0.233 68.589 68.868 -0.077 0.000 0.959 78 T HN 0.397 nan 8.240 nan 0.000 0.525 79 E N 0.216 120.312 120.200 -0.172 0.000 2.440 79 E HA -0.188 4.165 4.350 0.005 0.000 0.246 79 E C 0.221 176.799 176.600 -0.037 0.000 1.165 79 E CA 0.035 56.365 56.400 -0.117 0.000 0.726 79 E CB -2.025 27.610 29.700 -0.107 0.000 1.271 79 E HN 0.852 nan 8.360 nan 0.000 0.397 80 A N 1.520 124.326 122.820 -0.023 0.000 2.488 80 A HA 0.175 4.498 4.320 0.005 0.000 0.249 80 A C 0.461 178.076 177.584 0.052 0.000 1.083 80 A CA 0.117 52.160 52.037 0.010 0.000 0.768 80 A CB 0.439 19.445 19.000 0.009 0.000 1.017 80 A HN 0.237 nan 8.150 nan 0.000 0.496 81 K N 2.801 123.233 120.400 0.053 0.000 2.412 81 K HA 0.285 4.608 4.320 0.005 0.000 0.284 81 K C -0.676 175.976 176.600 0.087 0.000 1.046 81 K CA -0.141 56.194 56.287 0.081 0.000 0.999 81 K CB 0.205 32.739 32.500 0.055 0.000 0.941 81 K HN 0.430 nan 8.250 nan 0.000 0.474 82 V N 5.380 125.378 119.914 0.141 0.000 2.432 82 V HA 0.001 4.124 4.120 0.005 0.000 0.271 82 V C 1.348 177.462 176.094 0.034 0.000 1.046 82 V CA -0.066 62.303 62.300 0.115 0.000 0.945 82 V CB 1.072 33.041 31.823 0.243 0.000 0.992 82 V HN 0.964 nan 8.190 nan 0.000 0.471 83 E N 4.833 125.036 120.200 0.005 0.000 2.011 83 E HA 0.020 4.373 4.350 0.005 0.000 0.191 83 E C 0.356 176.922 176.600 -0.057 0.000 0.980 83 E CA 0.831 57.219 56.400 -0.021 0.000 0.814 83 E CB 0.381 30.072 29.700 -0.015 0.000 0.775 83 E HN 0.639 nan 8.360 nan 0.000 0.454 84 K N 0.025 120.387 120.400 -0.063 0.000 2.435 84 K HA 0.499 4.822 4.320 0.005 0.000 0.251 84 K C -1.212 175.319 176.600 -0.116 0.000 0.954 84 K CA -0.565 55.669 56.287 -0.089 0.000 0.820 84 K CB 2.305 34.765 32.500 -0.068 0.000 1.292 84 K HN 0.037 nan 8.250 nan 0.000 0.436 85 L N 1.370 122.495 121.223 -0.163 0.000 2.346 85 L HA 0.478 4.821 4.340 0.005 0.000 0.276 85 L C -0.639 176.140 176.870 -0.151 0.000 1.006 85 L CA -1.058 53.659 54.840 -0.205 0.000 0.817 85 L CB 1.868 43.673 42.059 -0.422 0.000 1.272 85 L HN 0.684 nan 8.230 nan 0.000 0.421 86 C N 5.100 124.296 119.300 -0.173 0.000 2.347 86 C HA 0.776 5.239 4.460 0.005 0.000 0.353 86 C C 0.149 174.972 174.990 -0.277 0.000 1.273 86 C CA -0.400 58.491 59.018 -0.212 0.000 1.861 86 C CB 0.018 27.607 27.740 -0.251 0.000 2.420 86 C HN 0.637 nan 8.230 nan 0.000 0.542 87 V N 4.566 124.342 119.914 -0.231 0.000 2.962 87 V HA 0.689 4.812 4.120 0.005 0.000 0.313 87 V C -0.827 175.113 176.094 -0.257 0.000 1.099 87 V CA -0.924 61.273 62.300 -0.171 0.000 0.971 87 V CB 1.656 33.558 31.823 0.133 0.000 1.028 87 V HN 0.937 nan 8.190 nan 0.000 0.430 88 W N 3.327 124.630 121.300 0.004 0.000 2.311 88 W HA 0.331 4.993 4.660 0.003 0.000 0.310 88 W C 0.508 176.986 176.519 -0.067 0.000 1.274 88 W CA -0.016 57.316 57.345 -0.021 0.000 1.215 88 W CB 1.223 30.685 29.460 0.002 0.000 1.227 88 W HN 1.020 nan 8.180 nan 0.000 0.523 89 N N 1.153 119.873 118.700 0.035 0.000 2.230 89 N HA -0.138 4.606 4.740 0.005 0.000 0.202 89 N C 0.298 175.875 175.510 0.110 0.000 1.119 89 N CA 0.008 52.944 53.050 -0.191 0.000 0.851 89 N CB -0.488 37.789 38.487 -0.349 0.000 0.990 89 N HN 0.260 nan 8.380 nan 0.000 0.497 90 N N 0.340 119.135 118.700 0.159 0.000 2.295 90 N HA 0.059 4.802 4.740 0.005 0.000 0.221 90 N C -0.575 175.013 175.510 0.130 0.000 1.129 90 N CA -0.000 53.129 53.050 0.132 0.000 0.836 90 N CB 0.277 38.820 38.487 0.094 0.000 1.040 90 N HN -0.001 nan 8.380 nan 0.000 0.494 91 K N -0.356 120.163 120.400 0.198 0.000 2.477 91 K HA 0.464 4.787 4.320 0.005 0.000 0.255 91 K C -1.011 175.717 176.600 0.213 0.000 0.952 91 K CA -0.411 55.978 56.287 0.170 0.000 0.826 91 K CB 2.027 34.627 32.500 0.167 0.000 1.331 91 K HN -0.074 nan 8.250 nan 0.000 0.437 92 T N 3.298 117.922 114.554 0.117 0.000 2.890 92 T HA 0.388 4.741 4.350 0.005 0.000 0.295 92 T C -2.280 172.436 174.700 0.025 0.000 0.993 92 T CA -1.195 60.938 62.100 0.055 0.000 0.979 92 T CB 1.585 70.465 68.868 0.020 0.000 0.967 92 T HN 0.361 nan 8.240 nan 0.000 0.441 93 P HA 0.261 nan 4.420 nan 0.000 0.274 93 P C -0.329 177.047 177.300 0.127 0.000 1.256 93 P CA -0.585 62.489 63.100 -0.043 0.000 0.795 93 P CB 0.435 32.077 31.700 -0.097 0.000 1.038 94 H N -0.626 118.500 119.070 0.094 0.000 3.064 94 H HA 0.227 4.787 4.556 0.005 0.000 0.329 94 H C 0.401 175.917 175.328 0.313 0.000 1.020 94 H CA 0.035 56.227 56.048 0.240 0.000 1.402 94 H CB -0.335 29.631 29.762 0.341 0.000 1.379 94 H HN 0.459 nan 8.280 nan 0.000 0.594 95 A N 4.938 128.026 122.820 0.448 0.000 2.292 95 A HA 0.416 4.739 4.320 0.005 0.000 0.319 95 A C 0.360 178.187 177.584 0.405 0.000 1.206 95 A CA -0.708 51.576 52.037 0.411 0.000 0.835 95 A CB 0.271 19.520 19.000 0.416 0.000 1.164 95 A HN 0.692 nan 8.150 nan 0.000 0.505 96 I N 2.298 123.046 120.570 0.295 0.000 2.496 96 I HA 0.216 4.389 4.170 0.005 0.000 0.285 96 I C 1.283 177.470 176.117 0.117 0.000 1.080 96 I CA 0.156 61.533 61.300 0.128 0.000 1.404 96 I CB 1.622 39.676 38.000 0.089 0.000 1.403 96 I HN 0.802 nan 8.210 nan 0.000 0.539 97 A N 5.298 127.981 122.820 -0.228 0.000 2.013 97 A HA 0.722 5.045 4.320 0.005 0.000 0.204 97 A C 0.757 178.196 177.584 -0.240 0.000 1.262 97 A CA 0.696 52.458 52.037 -0.458 0.000 0.800 97 A CB 0.290 18.486 19.000 -1.339 0.000 0.909 97 A HN 0.748 nan 8.150 nan 0.000 0.472 98 A N -1.089 121.603 122.820 -0.212 0.000 2.612 98 A HA 0.687 5.010 4.320 0.005 0.000 0.293 98 A C -1.386 176.136 177.584 -0.103 0.000 1.075 98 A CA -0.245 51.715 52.037 -0.129 0.000 0.680 98 A CB 0.687 19.605 19.000 -0.137 0.000 1.279 98 A HN 0.694 nan 8.150 nan 0.000 0.411 99 I N 0.947 121.480 120.570 -0.061 0.000 2.686 99 I HA 0.670 4.843 4.170 0.005 0.000 0.295 99 I C -0.406 175.692 176.117 -0.030 0.000 1.114 99 I CA -0.339 60.934 61.300 -0.045 0.000 1.038 99 I CB 2.264 40.258 38.000 -0.010 0.000 1.238 99 I HN 0.877 nan 8.210 nan 0.000 0.420 100 S N 7.280 122.962 115.700 -0.030 0.000 2.500 100 S HA 0.704 5.177 4.470 0.005 0.000 0.301 100 S C -0.816 173.782 174.600 -0.003 0.000 1.092 100 S CA -0.881 57.309 58.200 -0.017 0.000 1.030 100 S CB 1.790 64.976 63.200 -0.025 0.000 1.031 100 S HN 0.617 nan 8.310 nan 0.000 0.483 101 M N 2.647 122.250 119.600 0.005 0.000 2.311 101 M HA 0.753 5.236 4.480 0.005 0.000 0.325 101 M C -0.482 175.823 176.300 0.008 0.000 1.061 101 M CA -0.461 54.848 55.300 0.015 0.000 0.957 101 M CB 2.067 34.679 32.600 0.019 0.000 1.646 101 M HN 1.018 nan 8.290 nan 0.000 0.434 102 A N 3.000 125.826 122.820 0.010 0.000 2.604 102 A HA 0.799 5.122 4.320 0.005 0.000 0.295 102 A C -0.726 176.864 177.584 0.011 0.000 1.067 102 A CA -0.790 51.251 52.037 0.007 0.000 0.683 102 A CB 1.294 20.295 19.000 0.001 0.000 1.281 102 A HN 0.890 nan 8.150 nan 0.000 0.407 103 N N 0.000 118.705 118.700 0.008 0.000 1.763 103 N HA 0.000 4.743 4.740 0.005 0.000 0.220 103 N CA 0.000 53.056 53.050 0.010 0.000 0.885 103 N CB 0.000 38.493 38.487 0.010 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667