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 3fac_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKGTCHcGAV EIEVELLNGF ADARRCDCSF CRRRGAIAAT ARLSDLRVVR DATA SEQUENCE GAENLTLYQF GTRTAKHWFc RTCGIYTHHQ RRSNPEEYGV NVAILEGVNP DATA SEQUENCE RDLGEVPWT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 K N 2.638 123.026 120.400 -0.021 0.000 2.270 2 K HA 0.704 5.024 4.320 0.000 0.000 0.276 2 K C -0.423 176.158 176.600 -0.031 0.000 1.023 2 K CA 0.049 56.316 56.287 -0.034 0.000 0.955 2 K CB 1.107 33.591 32.500 -0.027 0.000 0.975 2 K HN 0.787 nan 8.250 nan 0.000 0.471 3 G N 1.594 110.362 108.800 -0.053 0.000 2.643 3 G HA2 0.470 4.430 3.960 0.000 0.000 0.305 3 G HA3 0.470 4.430 3.960 0.000 0.000 0.305 3 G C -1.186 173.685 174.900 -0.049 0.000 1.387 3 G CA -0.601 44.469 45.100 -0.050 0.000 0.982 3 G HN 0.640 nan 8.290 nan 0.000 0.501 4 T N -1.225 113.314 114.554 -0.025 0.000 2.933 4 T HA 0.552 4.902 4.350 0.000 0.000 0.305 4 T C 0.728 175.436 174.700 0.013 0.000 1.092 4 T CA -0.565 61.526 62.100 -0.016 0.000 1.008 4 T CB 0.638 69.494 68.868 -0.020 0.000 1.102 4 T HN 1.297 nan 8.240 nan 0.000 0.469 5 C N 1.814 121.132 119.300 0.031 0.000 2.711 5 C HA 0.492 4.952 4.460 0.000 0.000 0.306 5 C C 1.954 176.998 174.990 0.089 0.000 1.479 5 C CA -0.004 59.061 59.018 0.079 0.000 2.271 5 C CB -0.876 26.925 27.740 0.102 0.000 2.155 5 C HN 1.134 nan 8.230 nan 0.000 0.674 6 H N -0.058 119.034 119.070 0.038 0.000 2.363 6 H HA -0.040 4.516 4.556 0.000 0.000 0.301 6 H C 2.178 177.523 175.328 0.028 0.000 1.074 6 H CA 2.530 58.596 56.048 0.029 0.000 1.354 6 H CB -0.398 29.382 29.762 0.031 0.000 1.397 6 H HN 0.881 nan 8.280 nan 0.000 0.516 7 c N -1.139 117.494 118.600 0.056 0.000 2.403 7 c HA 0.144 4.714 4.570 0.000 0.000 0.277 7 c C 2.498 176.559 174.090 -0.049 0.000 1.248 7 c CA 0.789 57.124 56.329 0.009 0.000 1.762 7 c CB -1.048 41.501 42.510 0.064 0.000 2.014 7 c HN 0.833 nan 8.230 nan 0.000 0.486 8 G N 0.145 108.924 108.800 -0.036 0.000 2.232 8 G HA2 -0.101 3.859 3.960 0.000 0.000 0.226 8 G HA3 -0.101 3.859 3.960 0.000 0.000 0.226 8 G C 1.195 176.083 174.900 -0.019 0.000 0.996 8 G CA 0.855 45.930 45.100 -0.043 0.000 0.626 8 G HN 1.214 nan 8.290 nan 0.000 0.509 9 A N -0.236 122.583 122.820 -0.001 0.000 1.892 9 A HA 0.324 4.644 4.320 0.000 0.000 0.218 9 A C 1.415 178.998 177.584 -0.001 0.000 1.188 9 A CA 2.174 54.214 52.037 0.005 0.000 0.631 9 A CB -0.304 18.710 19.000 0.023 0.000 0.822 9 A HN 1.214 nan 8.150 nan 0.000 0.447 10 V N 0.397 120.315 119.914 0.006 0.000 2.427 10 V HA 0.465 4.585 4.120 0.000 0.000 0.286 10 V C -0.183 175.896 176.094 -0.026 0.000 1.034 10 V CA -0.582 61.714 62.300 -0.007 0.000 0.893 10 V CB 1.365 33.199 31.823 0.019 0.000 0.982 10 V HN 0.527 nan 8.190 nan 0.000 0.452 11 E N 4.887 125.056 120.200 -0.051 0.000 2.275 11 E HA 0.639 4.989 4.350 0.000 0.000 0.270 11 E C -1.388 175.150 176.600 -0.103 0.000 0.882 11 E CA -0.620 55.741 56.400 -0.065 0.000 0.758 11 E CB 2.264 31.932 29.700 -0.054 0.000 1.195 11 E HN 0.771 nan 8.360 nan 0.000 0.419 12 I N 0.031 120.524 120.570 -0.128 0.000 3.067 12 I HA 0.644 4.814 4.170 0.000 0.000 0.312 12 I C -0.834 175.194 176.117 -0.147 0.000 1.073 12 I CA -0.888 60.302 61.300 -0.184 0.000 1.016 12 I CB 2.223 40.040 38.000 -0.305 0.000 1.227 12 I HN 0.460 nan 8.210 nan 0.000 0.456 13 E N 2.737 122.843 120.200 -0.156 0.000 2.218 13 E HA 0.621 4.971 4.350 0.000 0.000 0.263 13 E C -1.998 174.524 176.600 -0.130 0.000 0.879 13 E CA -0.714 55.617 56.400 -0.114 0.000 0.762 13 E CB 2.671 32.318 29.700 -0.088 0.000 1.166 13 E HN 0.631 nan 8.360 nan 0.000 0.415 14 V N 3.538 123.386 119.914 -0.111 0.000 2.925 14 V HA 0.481 4.601 4.120 0.000 0.000 0.311 14 V C -1.718 174.329 176.094 -0.079 0.000 1.104 14 V CA -0.546 61.690 62.300 -0.107 0.000 0.954 14 V CB 2.200 33.940 31.823 -0.139 0.000 1.022 14 V HN 0.663 nan 8.190 nan 0.000 0.427 15 E N 5.535 125.695 120.200 -0.066 0.000 2.186 15 E HA 0.432 4.782 4.350 0.000 0.000 0.255 15 E C -0.586 175.970 176.600 -0.073 0.000 0.881 15 E CA -0.337 56.025 56.400 -0.064 0.000 0.752 15 E CB 1.710 31.383 29.700 -0.044 0.000 1.176 15 E HN 0.680 nan 8.360 nan 0.000 0.421 16 L N 2.380 123.530 121.223 -0.122 0.000 2.492 16 L HA -0.065 4.275 4.340 0.000 0.000 0.280 16 L C 1.770 178.578 176.870 -0.103 0.000 1.240 16 L CA -0.183 54.568 54.840 -0.148 0.000 0.831 16 L CB 0.106 41.983 42.059 -0.303 0.000 1.100 16 L HN 0.450 nan 8.230 nan 0.000 0.505 17 L N 2.223 123.400 121.223 -0.077 0.000 2.034 17 L HA -0.024 4.316 4.340 0.000 0.000 0.203 17 L C 1.107 177.943 176.870 -0.056 0.000 1.074 17 L CA 1.778 56.589 54.840 -0.049 0.000 0.748 17 L CB -0.311 41.733 42.059 -0.025 0.000 0.905 17 L HN 0.766 nan 8.230 nan 0.000 0.439 18 N N 0.095 118.755 118.700 -0.067 0.000 2.757 18 N HA 0.374 5.114 4.740 0.000 0.000 0.296 18 N C 0.342 175.801 175.510 -0.085 0.000 1.874 18 N CA 0.478 53.496 53.050 -0.054 0.000 0.885 18 N CB 0.247 38.721 38.487 -0.022 0.000 1.242 18 N HN 0.630 nan 8.380 nan 0.000 0.488 19 G N 0.910 109.618 108.800 -0.155 0.000 2.627 19 G HA2 -0.368 3.592 3.960 0.000 0.000 0.312 19 G HA3 -0.368 3.592 3.960 0.000 0.000 0.312 19 G C 0.309 174.976 174.900 -0.387 0.000 1.299 19 G CA 0.800 45.745 45.100 -0.257 0.000 0.989 19 G HN 0.362 nan 8.290 nan 0.000 0.547 20 F N 2.034 121.989 119.950 0.008 0.000 2.653 20 F HA 0.537 5.064 4.527 -0.000 0.000 0.304 20 F C 2.463 178.268 175.800 0.007 0.000 1.092 20 F CA 0.850 58.855 58.000 0.008 0.000 1.279 20 F CB 0.096 39.097 39.000 0.003 0.000 1.044 20 F HN 0.579 nan 8.300 nan 0.000 0.564 21 A N 0.794 123.692 122.820 0.130 0.000 1.940 21 A HA -0.260 4.060 4.320 0.000 0.000 0.219 21 A C 1.670 179.295 177.584 0.068 0.000 1.176 21 A CA 2.318 54.407 52.037 0.086 0.000 0.631 21 A CB -0.829 18.202 19.000 0.053 0.000 0.814 21 A HN 0.457 nan 8.150 nan 0.000 0.446 22 D N -0.438 119.996 120.400 0.057 0.000 2.328 22 D HA 0.410 5.050 4.640 0.000 0.000 0.221 22 D C 0.593 176.930 176.300 0.061 0.000 1.072 22 D CA 0.307 54.337 54.000 0.050 0.000 0.850 22 D CB -0.459 40.364 40.800 0.038 0.000 0.922 22 D HN 0.416 nan 8.370 nan 0.000 0.516 23 A N 0.797 123.668 122.820 0.086 0.000 2.561 23 A HA 0.296 4.616 4.320 0.000 0.000 0.251 23 A C 0.414 178.016 177.584 0.030 0.000 1.062 23 A CA 0.197 52.286 52.037 0.088 0.000 0.761 23 A CB 0.011 19.089 19.000 0.131 0.000 0.986 23 A HN 0.333 nan 8.150 nan 0.000 0.510 24 R N 1.321 121.828 120.500 0.012 0.000 2.870 24 R HA 0.665 5.005 4.340 0.000 0.000 0.262 24 R C -0.919 175.312 176.300 -0.115 0.000 1.112 24 R CA -1.026 55.042 56.100 -0.053 0.000 0.976 24 R CB 1.663 31.963 30.300 0.001 0.000 1.261 24 R HN 0.727 nan 8.270 nan 0.000 0.453 25 R N 0.244 120.608 120.500 -0.227 0.000 2.502 25 R HA 0.332 4.672 4.340 0.000 0.000 0.300 25 R C -1.070 175.198 176.300 -0.053 0.000 0.984 25 R CA -0.527 55.381 56.100 -0.319 0.000 0.882 25 R CB 2.034 31.747 30.300 -0.979 0.000 1.180 25 R HN 0.545 nan 8.270 nan 0.000 0.444 26 C N 3.385 122.719 119.300 0.056 0.000 2.536 26 C HA 0.223 4.683 4.460 0.000 0.000 0.396 26 C C 1.077 176.232 174.990 0.274 0.000 1.279 26 C CA -0.331 58.786 59.018 0.164 0.000 2.148 26 C CB 0.164 27.974 27.740 0.117 0.000 2.584 26 C HN 0.927 nan 8.230 nan 0.000 0.579 27 D N 3.768 124.354 120.400 0.311 0.000 2.501 27 D HA 0.075 4.715 4.640 0.000 0.000 0.226 27 D C 0.736 177.108 176.300 0.119 0.000 1.198 27 D CA -0.183 53.976 54.000 0.265 0.000 0.830 27 D CB -0.800 40.099 40.800 0.165 0.000 1.014 27 D HN 0.724 nan 8.370 nan 0.000 0.496 28 C N 0.212 119.586 119.300 0.124 0.000 2.649 28 C HA 0.366 4.826 4.460 0.000 0.000 0.377 28 C C 2.546 177.586 174.990 0.083 0.000 1.321 28 C CA 0.058 59.142 59.018 0.110 0.000 2.368 28 C CB 0.571 28.409 27.740 0.163 0.000 2.597 28 C HN 0.314 nan 8.230 nan 0.000 0.678 29 S N 0.747 116.488 115.700 0.069 0.000 2.407 29 S HA -0.273 4.197 4.470 0.000 0.000 0.235 29 S C 1.290 175.916 174.600 0.043 0.000 1.036 29 S CA 1.987 60.205 58.200 0.030 0.000 1.013 29 S CB -0.752 62.450 63.200 0.004 0.000 0.820 29 S HN 0.974 nan 8.310 nan 0.000 0.476 30 F N 1.565 121.461 119.950 -0.091 0.000 2.188 30 F HA 0.164 4.691 4.527 -0.000 0.000 0.289 30 F C 2.491 178.213 175.800 -0.130 0.000 1.082 30 F CA 0.096 58.015 58.000 -0.136 0.000 1.282 30 F CB -0.883 38.052 39.000 -0.107 0.000 1.060 30 F HN 0.269 nan 8.300 nan 0.000 0.493 31 C N 2.126 121.314 119.300 -0.186 0.000 2.413 31 C HA -0.177 4.283 4.460 0.000 0.000 0.277 31 C C 2.844 177.705 174.990 -0.215 0.000 1.265 31 C CA 1.397 60.229 59.018 -0.309 0.000 1.752 31 C CB -1.637 26.057 27.740 -0.077 0.000 1.998 31 C HN 0.567 nan 8.230 nan 0.000 0.489 32 R N 1.330 121.791 120.500 -0.065 0.000 2.120 32 R HA -0.088 4.252 4.340 0.000 0.000 0.234 32 R C 2.090 178.345 176.300 -0.075 0.000 1.123 32 R CA 1.441 57.557 56.100 0.026 0.000 0.975 32 R CB -0.489 29.836 30.300 0.042 0.000 0.866 32 R HN 0.486 nan 8.270 nan 0.000 0.446 33 R N 0.230 120.618 120.500 -0.187 0.000 2.090 33 R HA 0.027 4.367 4.340 0.000 0.000 0.228 33 R C 2.418 178.546 176.300 -0.287 0.000 1.110 33 R CA 1.325 57.297 56.100 -0.214 0.000 0.973 33 R CB -0.186 29.979 30.300 -0.226 0.000 0.869 33 R HN 0.176 nan 8.270 nan 0.000 0.440 34 R N -0.172 120.045 120.500 -0.471 0.000 2.115 34 R HA -0.066 4.274 4.340 0.000 0.000 0.230 34 R C 1.193 177.356 176.300 -0.228 0.000 1.111 34 R CA 1.323 57.144 56.100 -0.465 0.000 0.976 34 R CB -0.216 29.606 30.300 -0.796 0.000 0.870 34 R HN 0.436 nan 8.270 nan 0.000 0.445 35 G N -1.210 107.484 108.800 -0.176 0.000 2.180 35 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 35 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 35 G C 0.101 174.973 174.900 -0.048 0.000 0.989 35 G CA 0.433 45.493 45.100 -0.067 0.000 0.692 35 G HN 0.636 nan 8.290 nan 0.000 0.526 36 A N -0.683 122.122 122.820 -0.025 0.000 2.271 36 A HA 0.791 5.111 4.320 0.000 0.000 0.288 36 A C 0.424 178.026 177.584 0.031 0.000 1.094 36 A CA -0.460 51.620 52.037 0.071 0.000 0.828 36 A CB 0.651 19.834 19.000 0.305 0.000 1.091 36 A HN 0.675 nan 8.150 nan 0.000 0.493 37 I N 1.056 121.651 120.570 0.042 0.000 2.331 37 I HA 0.479 4.649 4.170 0.000 0.000 0.292 37 I C 0.538 176.728 176.117 0.121 0.000 0.998 37 I CA -0.049 61.260 61.300 0.014 0.000 1.267 37 I CB 1.443 39.434 38.000 -0.016 0.000 1.386 37 I HN 0.673 nan 8.210 nan 0.000 0.476 38 A N 5.320 128.228 122.820 0.147 0.000 2.340 38 A HA 0.924 5.244 4.320 0.000 0.000 0.331 38 A C -0.605 177.083 177.584 0.173 0.000 1.140 38 A CA -0.542 51.628 52.037 0.223 0.000 0.801 38 A CB 1.524 20.736 19.000 0.354 0.000 1.234 38 A HN 0.776 nan 8.150 nan 0.000 0.469 39 A N 1.057 123.972 122.820 0.159 0.000 2.365 39 A HA 0.738 5.058 4.320 0.000 0.000 0.318 39 A C 0.230 177.852 177.584 0.063 0.000 1.091 39 A CA -0.429 51.662 52.037 0.089 0.000 0.763 39 A CB 0.668 19.688 19.000 0.033 0.000 1.248 39 A HN 0.817 nan 8.150 nan 0.000 0.442 40 T N 1.188 115.764 114.554 0.037 0.000 2.860 40 T HA 0.580 4.930 4.350 0.000 0.000 0.299 40 T C 0.199 174.909 174.700 0.017 0.000 1.045 40 T CA 0.853 62.977 62.100 0.040 0.000 1.071 40 T CB 0.978 69.864 68.868 0.029 0.000 0.985 40 T HN 1.693 nan 8.240 nan 0.000 0.537 41 A N 1.959 124.813 122.820 0.057 0.000 2.565 41 A HA 0.553 4.873 4.320 0.000 0.000 0.298 41 A C -0.381 177.263 177.584 0.099 0.000 1.062 41 A CA -0.850 51.226 52.037 0.064 0.000 0.723 41 A CB 1.137 20.182 19.000 0.076 0.000 1.282 41 A HN 0.719 nan 8.150 nan 0.000 0.400 42 R N 1.209 121.742 120.500 0.056 0.000 2.694 42 R HA 0.258 4.598 4.340 0.000 0.000 0.268 42 R C 1.010 177.360 176.300 0.084 0.000 1.061 42 R CA -0.282 55.834 56.100 0.028 0.000 1.133 42 R CB 0.342 30.647 30.300 0.009 0.000 1.020 42 R HN 0.775 nan 8.270 nan 0.000 0.475 43 L N 1.043 122.238 121.223 -0.046 0.000 1.971 43 L HA -0.275 4.065 4.340 0.000 0.000 0.215 43 L C 2.405 179.374 176.870 0.164 0.000 1.072 43 L CA 2.140 56.950 54.840 -0.049 0.000 0.758 43 L CB -0.633 41.324 42.059 -0.170 0.000 0.889 43 L HN 0.775 nan 8.230 nan 0.000 0.433 44 S N -1.680 114.058 115.700 0.064 0.000 2.493 44 S HA -0.182 4.288 4.470 0.000 0.000 0.243 44 S C 1.279 175.909 174.600 0.050 0.000 0.991 44 S CA 1.240 59.472 58.200 0.053 0.000 0.957 44 S CB -0.375 62.837 63.200 0.019 0.000 0.756 44 S HN 0.414 nan 8.310 nan 0.000 0.521 45 D N 0.516 120.958 120.400 0.069 0.000 2.349 45 D HA 0.311 4.951 4.640 0.000 0.000 0.214 45 D C 0.048 176.360 176.300 0.019 0.000 1.063 45 D CA 0.095 54.116 54.000 0.035 0.000 0.847 45 D CB 0.388 41.201 40.800 0.023 0.000 0.933 45 D HN 0.413 nan 8.370 nan 0.000 0.513 46 L N 0.422 121.680 121.223 0.057 0.000 2.362 46 L HA 0.515 4.855 4.340 0.000 0.000 0.271 46 L C -0.920 175.865 176.870 -0.141 0.000 1.002 46 L CA -0.683 54.099 54.840 -0.096 0.000 0.818 46 L CB 2.159 44.074 42.059 -0.241 0.000 1.298 46 L HN -0.284 nan 8.230 nan 0.000 0.420 47 R N 3.441 123.808 120.500 -0.222 0.000 2.561 47 R HA 0.496 4.836 4.340 0.000 0.000 0.266 47 R C -2.059 174.097 176.300 -0.241 0.000 1.091 47 R CA -0.668 55.316 56.100 -0.194 0.000 0.927 47 R CB 2.010 32.246 30.300 -0.107 0.000 1.240 47 R HN 0.458 nan 8.270 nan 0.000 0.449 48 V N 5.189 124.957 119.914 -0.243 0.000 2.455 48 V HA 0.074 4.194 4.120 0.000 0.000 0.273 48 V C 1.247 177.255 176.094 -0.143 0.000 1.045 48 V CA -0.146 62.021 62.300 -0.221 0.000 0.976 48 V CB 1.336 33.028 31.823 -0.219 0.000 0.993 48 V HN 0.724 nan 8.190 nan 0.000 0.475 49 V N 4.859 124.700 119.914 -0.123 0.000 2.346 49 V HA 0.081 4.201 4.120 0.000 0.000 0.244 49 V C 0.983 177.034 176.094 -0.071 0.000 1.037 49 V CA 1.397 63.645 62.300 -0.086 0.000 1.029 49 V CB -0.267 31.511 31.823 -0.076 0.000 0.663 49 V HN 0.884 nan 8.190 nan 0.000 0.454 50 R N -2.093 118.365 120.500 -0.070 0.000 2.710 50 R HA 0.521 4.861 4.340 0.000 0.000 0.270 50 R C 0.422 176.692 176.300 -0.050 0.000 1.021 50 R CA 0.230 56.299 56.100 -0.053 0.000 0.889 50 R CB 1.739 32.014 30.300 -0.041 0.000 1.243 50 R HN 0.327 nan 8.270 nan 0.000 0.464 51 G N 0.818 109.596 108.800 -0.037 0.000 2.157 51 G HA2 -0.334 3.626 3.960 0.000 0.000 0.248 51 G HA3 -0.334 3.626 3.960 0.000 0.000 0.248 51 G C 0.815 175.695 174.900 -0.033 0.000 0.979 51 G CA 0.632 45.717 45.100 -0.026 0.000 0.650 51 G HN 0.904 nan 8.290 nan 0.000 0.529 52 A N 0.868 123.655 122.820 -0.055 0.000 1.958 52 A HA -0.088 4.232 4.320 0.000 0.000 0.221 52 A C 2.201 179.760 177.584 -0.041 0.000 1.178 52 A CA 2.448 54.440 52.037 -0.075 0.000 0.642 52 A CB -0.316 18.631 19.000 -0.087 0.000 0.816 52 A HN 1.141 nan 8.150 nan 0.000 0.453 53 E N 0.144 120.332 120.200 -0.021 0.000 2.347 53 E HA -0.145 4.205 4.350 0.000 0.000 0.196 53 E C 1.164 177.767 176.600 0.006 0.000 1.008 53 E CA 1.179 57.578 56.400 -0.002 0.000 0.852 53 E CB -0.864 28.836 29.700 0.000 0.000 0.783 53 E HN 0.751 nan 8.360 nan 0.000 0.505 54 N N 0.356 119.058 118.700 0.004 0.000 2.336 54 N HA 0.085 4.825 4.740 0.000 0.000 0.189 54 N C -0.220 175.298 175.510 0.013 0.000 1.113 54 N CA -0.140 52.920 53.050 0.016 0.000 0.858 54 N CB 0.296 38.797 38.487 0.023 0.000 0.970 54 N HN 0.140 nan 8.380 nan 0.000 0.471 55 L N 1.466 122.693 121.223 0.007 0.000 2.276 55 L HA 0.234 4.574 4.340 0.000 0.000 0.286 55 L C 0.029 176.899 176.870 -0.000 0.000 1.061 55 L CA -0.169 54.681 54.840 0.017 0.000 0.807 55 L CB 1.625 43.700 42.059 0.026 0.000 1.177 55 L HN -0.107 nan 8.230 nan 0.000 0.429 56 T N 4.225 118.646 114.554 -0.222 0.000 2.837 56 T HA 0.400 4.750 4.350 0.000 0.000 0.285 56 T C -0.351 174.223 174.700 -0.211 0.000 0.984 56 T CA -0.355 61.542 62.100 -0.339 0.000 1.049 56 T CB 1.460 69.837 68.868 -0.818 0.000 0.947 56 T HN 0.222 nan 8.240 nan 0.000 0.472 57 L N 4.144 125.346 121.223 -0.035 0.000 2.307 57 L HA 0.654 4.994 4.340 0.000 0.000 0.282 57 L C -1.377 175.503 176.870 0.018 0.000 1.051 57 L CA -0.730 54.042 54.840 -0.113 0.000 0.804 57 L CB 0.827 42.840 42.059 -0.078 0.000 1.197 57 L HN 0.674 nan 8.230 nan 0.000 0.431 58 Y N 3.956 124.181 120.300 -0.125 0.000 2.331 58 Y HA 0.545 5.095 4.550 -0.000 0.000 0.326 58 Y C -1.064 174.794 175.900 -0.070 0.000 1.020 58 Y CA -0.516 57.598 58.100 0.023 0.000 1.136 58 Y CB 1.191 39.803 38.460 0.253 0.000 1.157 58 Y HN 0.749 nan 8.280 nan 0.000 0.444 59 Q N 5.563 125.024 119.800 -0.565 0.000 2.351 59 Q HA 0.743 5.083 4.340 0.000 0.000 0.273 59 Q C -1.520 174.118 176.000 -0.603 0.000 1.077 59 Q CA -1.003 54.422 55.803 -0.629 0.000 0.843 59 Q CB 3.030 31.515 28.738 -0.421 0.000 1.367 59 Q HN 0.657 nan 8.270 nan 0.000 0.449 60 F N -2.494 117.123 119.950 -0.555 0.000 2.926 60 F HA 0.671 5.198 4.527 -0.000 0.000 0.321 60 F C 0.314 175.971 175.800 -0.239 0.000 1.168 60 F CA -0.106 57.656 58.000 -0.397 0.000 0.890 60 F CB 0.067 38.784 39.000 -0.471 0.000 1.357 60 F HN 0.745 nan 8.300 nan 0.000 0.468 61 G N 1.134 110.043 108.800 0.181 0.000 2.629 61 G HA2 -0.323 3.637 3.960 0.000 0.000 0.313 61 G HA3 -0.323 3.637 3.960 0.000 0.000 0.313 61 G C 0.952 175.805 174.900 -0.078 0.000 1.217 61 G CA 1.993 47.137 45.100 0.073 0.000 0.994 61 G HN 2.055 nan 8.290 nan 0.000 0.549 62 T N -1.174 113.298 114.554 -0.136 0.000 3.072 62 T HA 0.216 4.566 4.350 0.000 0.000 0.266 62 T C 1.369 175.964 174.700 -0.175 0.000 1.127 62 T CA 1.428 63.453 62.100 -0.126 0.000 1.107 62 T CB -0.156 68.647 68.868 -0.110 0.000 0.910 62 T HN 1.305 nan 8.240 nan 0.000 0.513 63 R N 0.276 120.611 120.500 -0.276 0.000 3.758 63 R HA -0.181 4.159 4.340 0.000 0.000 0.299 63 R C 1.239 177.375 176.300 -0.274 0.000 1.182 63 R CA 1.044 56.959 56.100 -0.307 0.000 0.809 63 R CB -2.856 27.318 30.300 -0.210 0.000 1.249 63 R HN 0.786 nan 8.270 nan 0.000 0.497 64 T N -3.450 110.947 114.554 -0.262 0.000 3.035 64 T HA 0.348 4.698 4.350 0.000 0.000 0.259 64 T C 0.981 175.534 174.700 -0.246 0.000 1.078 64 T CA 0.480 62.458 62.100 -0.204 0.000 1.132 64 T CB 0.354 69.133 68.868 -0.149 0.000 0.900 64 T HN 0.427 nan 8.240 nan 0.000 0.480 65 A N 1.263 123.870 122.820 -0.355 0.000 2.295 65 A HA 0.691 5.011 4.320 0.000 0.000 0.318 65 A C -0.327 176.868 177.584 -0.648 0.000 1.134 65 A CA -0.904 50.879 52.037 -0.423 0.000 0.827 65 A CB 0.755 19.509 19.000 -0.409 0.000 1.136 65 A HN 0.436 nan 8.150 nan 0.000 0.493 66 K N 1.861 121.862 120.400 -0.665 0.000 2.376 66 K HA 0.496 4.816 4.320 0.000 0.000 0.257 66 K C -1.527 174.519 176.600 -0.923 0.000 0.939 66 K CA -0.654 55.101 56.287 -0.888 0.000 0.809 66 K CB 1.579 33.507 32.500 -0.953 0.000 1.121 66 K HN 0.755 nan 8.250 nan 0.000 0.425 67 H N 1.757 120.543 119.070 -0.473 0.000 2.489 67 H HA 0.321 4.877 4.556 -0.000 0.000 0.343 67 H C -0.764 174.500 175.328 -0.107 0.000 1.086 67 H CA -0.464 55.555 56.048 -0.047 0.000 1.198 67 H CB 1.082 30.999 29.762 0.259 0.000 1.490 67 H HN 0.434 nan 8.280 nan 0.000 0.504 68 W N 3.991 125.525 121.300 0.390 0.000 2.689 68 W HA 0.369 5.029 4.660 0.000 0.000 0.340 68 W C -0.641 176.126 176.519 0.414 0.000 1.060 68 W CA -0.810 56.659 57.345 0.207 0.000 1.218 68 W CB 1.709 31.133 29.460 -0.060 0.000 1.410 68 W HN 0.501 nan 8.180 nan 0.000 0.528 69 F N 0.240 120.471 119.950 0.467 0.000 2.678 69 F HA 0.482 5.009 4.527 0.000 0.000 0.308 69 F C -1.031 174.920 175.800 0.253 0.000 1.118 69 F CA -1.715 56.494 58.000 0.347 0.000 0.959 69 F CB 0.096 39.284 39.000 0.313 0.000 1.305 69 F HN 0.206 nan 8.300 nan 0.000 0.443 70 c N 5.134 123.976 118.600 0.403 0.000 2.627 70 c HA 0.300 4.870 4.570 0.000 0.000 0.404 70 c C 2.074 176.363 174.090 0.332 0.000 1.340 70 c CA -0.154 56.326 56.329 0.251 0.000 1.758 70 c CB -0.315 42.321 42.510 0.210 0.000 2.501 70 c HN 1.019 nan 8.230 nan 0.000 0.588 71 R N 3.584 124.187 120.500 0.172 0.000 2.328 71 R HA -0.045 4.295 4.340 0.000 0.000 0.207 71 R C 0.987 177.400 176.300 0.189 0.000 1.056 71 R CA 1.627 57.854 56.100 0.212 0.000 1.016 71 R CB -0.671 29.685 30.300 0.093 0.000 0.872 71 R HN 0.748 nan 8.270 nan 0.000 0.471 72 T N 0.898 115.546 114.554 0.158 0.000 2.898 72 T HA -0.048 4.302 4.350 0.000 0.000 0.241 72 T C 2.018 176.797 174.700 0.131 0.000 1.024 72 T CA 1.140 63.314 62.100 0.122 0.000 1.174 72 T CB -0.178 68.745 68.868 0.092 0.000 0.873 72 T HN 0.623 nan 8.240 nan 0.000 0.422 73 C N 1.300 120.690 119.300 0.151 0.000 2.696 73 C HA 0.651 5.111 4.460 0.000 0.000 0.264 73 C C 2.145 177.219 174.990 0.140 0.000 1.288 73 C CA -0.362 58.746 59.018 0.149 0.000 1.717 73 C CB -1.021 26.833 27.740 0.191 0.000 1.893 73 C HN 0.758 nan 8.230 nan 0.000 0.577 74 G N 1.314 110.232 108.800 0.197 0.000 2.168 74 G HA2 -0.199 3.761 3.960 0.000 0.000 0.263 74 G HA3 -0.199 3.761 3.960 0.000 0.000 0.263 74 G C -0.198 174.801 174.900 0.165 0.000 0.977 74 G CA 0.347 45.554 45.100 0.178 0.000 0.659 74 G HN 0.567 nan 8.290 nan 0.000 0.533 75 I N 0.889 121.588 120.570 0.215 0.000 2.471 75 I HA 0.248 4.418 4.170 0.000 0.000 0.286 75 I C 0.827 177.137 176.117 0.322 0.000 1.079 75 I CA -1.572 59.852 61.300 0.208 0.000 1.398 75 I CB 0.060 38.159 38.000 0.164 0.000 1.403 75 I HN 0.241 nan 8.210 nan 0.000 0.530 76 Y N 6.960 127.376 120.300 0.193 0.000 2.436 76 Y HA 0.164 4.714 4.550 0.000 0.000 0.336 76 Y C 1.272 177.336 175.900 0.273 0.000 1.049 76 Y CA -0.181 58.084 58.100 0.276 0.000 1.294 76 Y CB 0.959 39.521 38.460 0.170 0.000 1.179 76 Y HN 0.769 nan 8.280 nan 0.000 0.520 77 T N 2.161 116.727 114.554 0.019 0.000 2.980 77 T HA 0.144 4.494 4.350 0.000 0.000 0.239 77 T C 0.175 174.786 174.700 -0.150 0.000 1.011 77 T CA 1.177 63.240 62.100 -0.061 0.000 1.171 77 T CB -0.301 68.704 68.868 0.230 0.000 0.873 77 T HN 0.862 nan 8.240 nan 0.000 0.431 78 H N 0.354 119.437 119.070 0.021 0.000 2.932 78 H HA 0.562 5.118 4.556 -0.000 0.000 0.307 78 H C -1.395 174.467 175.328 0.889 0.000 1.391 78 H CA -0.925 55.308 56.048 0.309 0.000 1.130 78 H CB 0.704 30.501 29.762 0.059 0.000 1.836 78 H HN 0.687 nan 8.280 nan 0.000 0.522 79 H N -0.597 118.875 119.070 0.671 0.000 3.064 79 H HA 0.270 4.826 4.556 -0.000 0.000 0.352 79 H C -1.412 174.273 175.328 0.594 0.000 1.260 79 H CA -0.721 55.676 56.048 0.582 0.000 1.160 79 H CB 1.883 32.061 29.762 0.693 0.000 1.879 79 H HN 0.710 nan 8.280 nan 0.000 0.544 80 Q N 2.905 122.910 119.800 0.341 0.000 2.337 80 Q HA 0.250 4.590 4.340 0.000 0.000 0.255 80 Q C -0.381 175.626 176.000 0.012 0.000 0.997 80 Q CA -0.678 55.206 55.803 0.136 0.000 0.925 80 Q CB 0.671 29.461 28.738 0.087 0.000 1.212 80 Q HN 0.490 nan 8.270 nan 0.000 0.436 81 R N 2.702 123.180 120.500 -0.036 0.000 2.583 81 R HA -0.109 4.231 4.340 0.000 0.000 0.274 81 R C 1.145 177.457 176.300 0.020 0.000 0.998 81 R CA 0.280 56.417 56.100 0.061 0.000 1.081 81 R CB 0.455 30.777 30.300 0.037 0.000 0.940 81 R HN 0.704 nan 8.270 nan 0.000 0.413 82 R N 1.746 122.275 120.500 0.048 0.000 2.062 82 R HA -0.118 4.222 4.340 0.000 0.000 0.229 82 R C 1.752 178.044 176.300 -0.013 0.000 1.128 82 R CA 1.917 58.001 56.100 -0.026 0.000 0.960 82 R CB -0.090 30.188 30.300 -0.037 0.000 0.855 82 R HN 0.748 nan 8.270 nan 0.000 0.432 83 S N -0.064 115.650 115.700 0.023 0.000 2.507 83 S HA -0.076 4.394 4.470 0.000 0.000 0.235 83 S C 0.484 175.086 174.600 0.003 0.000 0.988 83 S CA 0.512 58.723 58.200 0.019 0.000 0.944 83 S CB -0.093 63.133 63.200 0.043 0.000 0.762 83 S HN 0.381 nan 8.310 nan 0.000 0.526 84 N N 0.510 119.205 118.700 -0.008 0.000 2.875 84 N HA 0.300 5.040 4.740 0.000 0.000 0.253 84 N C -3.115 172.359 175.510 -0.059 0.000 1.296 84 N CA -1.442 51.591 53.050 -0.028 0.000 0.816 84 N CB 1.408 39.885 38.487 -0.018 0.000 1.504 84 N HN -0.184 nan 8.380 nan 0.000 0.582 85 P HA -0.038 nan 4.420 nan 0.000 0.226 85 P C 0.412 177.629 177.300 -0.139 0.000 1.146 85 P CA 1.023 64.064 63.100 -0.098 0.000 0.773 85 P CB 0.439 32.093 31.700 -0.077 0.000 0.772 86 E N -0.628 119.499 120.200 -0.122 0.000 2.474 86 E HA 0.109 4.459 4.350 0.000 0.000 0.195 86 E C 0.297 176.792 176.600 -0.175 0.000 1.039 86 E CA 0.339 56.656 56.400 -0.140 0.000 0.881 86 E CB 0.253 29.904 29.700 -0.082 0.000 0.970 86 E HN 0.482 nan 8.360 nan 0.000 0.486 87 E N -0.173 119.919 120.200 -0.180 0.000 2.299 87 E HA 0.406 4.756 4.350 0.000 0.000 0.265 87 E C -1.049 175.439 176.600 -0.187 0.000 0.911 87 E CA -0.786 55.530 56.400 -0.140 0.000 0.789 87 E CB 1.657 31.330 29.700 -0.046 0.000 1.246 87 E HN -0.110 nan 8.360 nan 0.000 0.427 88 Y N -0.409 119.889 120.300 -0.003 0.000 2.429 88 Y HA 0.481 5.031 4.550 0.000 0.000 0.342 88 Y C 0.499 176.362 175.900 -0.062 0.000 1.004 88 Y CA -0.799 57.300 58.100 -0.002 0.000 1.075 88 Y CB 2.293 40.804 38.460 0.086 0.000 1.214 88 Y HN 0.590 nan 8.280 nan 0.000 0.455 89 G N 1.997 110.778 108.800 -0.031 0.000 2.335 89 G HA2 0.554 4.514 3.960 0.000 0.000 0.316 89 G HA3 0.554 4.514 3.960 0.000 0.000 0.316 89 G C -1.547 173.523 174.900 0.283 0.000 1.129 89 G CA -0.500 44.626 45.100 0.044 0.000 0.899 89 G HN 0.424 nan 8.290 nan 0.000 0.448 90 V N 2.795 122.845 119.914 0.227 0.000 2.555 90 V HA 0.284 4.404 4.120 0.000 0.000 0.302 90 V C -0.086 176.066 176.094 0.095 0.000 1.038 90 V CA -1.397 60.979 62.300 0.126 0.000 0.887 90 V CB 1.837 33.681 31.823 0.034 0.000 0.991 90 V HN 0.737 nan 8.190 nan 0.000 0.434 91 N N 3.333 121.976 118.700 -0.095 0.000 2.400 91 N HA 0.020 4.760 4.740 0.000 0.000 0.267 91 N C 1.123 176.645 175.510 0.019 0.000 1.208 91 N CA 0.149 53.151 53.050 -0.079 0.000 0.951 91 N CB 1.504 39.782 38.487 -0.348 0.000 1.227 91 N HN 0.655 nan 8.380 nan 0.000 0.488 92 V N 2.620 122.595 119.914 0.102 0.000 2.568 92 V HA -0.152 3.968 4.120 0.000 0.000 0.253 92 V C 1.882 178.020 176.094 0.072 0.000 1.072 92 V CA 1.903 64.292 62.300 0.148 0.000 1.084 92 V CB -1.229 30.714 31.823 0.200 0.000 0.676 92 V HN 0.559 nan 8.190 nan 0.000 0.469 93 A N 1.007 123.851 122.820 0.040 0.000 2.216 93 A HA 0.140 4.460 4.320 0.000 0.000 0.214 93 A C 2.070 179.669 177.584 0.024 0.000 1.160 93 A CA 1.532 53.583 52.037 0.022 0.000 0.725 93 A CB -0.704 18.311 19.000 0.024 0.000 0.784 93 A HN 0.950 nan 8.150 nan 0.000 0.472 94 I N -3.617 116.964 120.570 0.019 0.000 3.941 94 I HA 0.312 4.482 4.170 0.000 0.000 0.321 94 I C -0.081 176.044 176.117 0.014 0.000 1.284 94 I CA -0.237 61.071 61.300 0.013 0.000 1.226 94 I CB 0.032 38.025 38.000 -0.012 0.000 1.045 94 I HN -0.038 nan 8.210 nan 0.000 0.420 95 L N 2.899 124.142 121.223 0.033 0.000 2.367 95 L HA 0.223 4.563 4.340 0.000 0.000 0.275 95 L C 0.614 177.505 176.870 0.036 0.000 1.129 95 L CA -0.008 54.861 54.840 0.047 0.000 0.839 95 L CB 0.488 42.621 42.059 0.122 0.000 1.133 95 L HN 0.272 nan 8.230 nan 0.000 0.453 96 E N 2.708 122.922 120.200 0.024 0.000 2.585 96 E HA 0.023 4.373 4.350 0.000 0.000 0.252 96 E C 1.063 177.673 176.600 0.016 0.000 0.981 96 E CA 0.827 57.236 56.400 0.014 0.000 0.943 96 E CB 0.256 29.960 29.700 0.007 0.000 0.923 96 E HN 0.838 nan 8.360 nan 0.000 0.486 97 G N 2.972 111.773 108.800 0.003 0.000 2.143 97 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 97 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 97 G C -0.034 174.846 174.900 -0.033 0.000 0.991 97 G CA 0.172 45.266 45.100 -0.010 0.000 0.689 97 G HN 0.491 nan 8.290 nan 0.000 0.522 98 V N 1.481 121.372 119.914 -0.039 0.000 2.275 98 V HA 0.367 4.487 4.120 0.000 0.000 0.272 98 V C 0.243 176.284 176.094 -0.088 0.000 1.028 98 V CA -1.224 61.015 62.300 -0.101 0.000 0.810 98 V CB 1.327 33.086 31.823 -0.108 0.000 1.043 98 V HN 0.395 nan 8.190 nan 0.000 0.453 99 N N 7.745 126.391 118.700 -0.090 0.000 2.406 99 N HA 0.224 4.964 4.740 0.000 0.000 0.251 99 N C -1.009 174.448 175.510 -0.088 0.000 1.069 99 N CA -1.854 51.156 53.050 -0.067 0.000 0.947 99 N CB 2.043 40.498 38.487 -0.052 0.000 1.111 99 N HN 0.262 nan 8.380 nan 0.000 0.497 100 P HA -0.207 nan 4.420 nan 0.000 0.219 100 P C 1.121 178.379 177.300 -0.069 0.000 1.144 100 P CA 0.920 63.976 63.100 -0.073 0.000 0.806 100 P CB 0.363 32.038 31.700 -0.042 0.000 0.771 101 R N 0.731 121.198 120.500 -0.056 0.000 2.115 101 R HA -0.098 4.242 4.340 0.000 0.000 0.230 101 R C 1.245 177.513 176.300 -0.054 0.000 1.111 101 R CA 1.368 57.441 56.100 -0.045 0.000 0.976 101 R CB -0.493 29.787 30.300 -0.033 0.000 0.870 101 R HN 0.076 nan 8.270 nan 0.000 0.445 102 D N 0.778 121.134 120.400 -0.073 0.000 2.371 102 D HA -0.080 4.560 4.640 0.000 0.000 0.221 102 D C 1.654 177.898 176.300 -0.093 0.000 0.986 102 D CA 0.520 54.472 54.000 -0.080 0.000 0.899 102 D CB 0.145 40.889 40.800 -0.094 0.000 0.902 102 D HN 0.336 nan 8.370 nan 0.000 0.530 103 L N -0.046 121.116 121.223 -0.103 0.000 2.492 103 L HA 0.133 4.473 4.340 0.000 0.000 0.223 103 L C 1.373 178.210 176.870 -0.055 0.000 1.132 103 L CA 0.203 54.984 54.840 -0.097 0.000 0.850 103 L CB -0.417 41.578 42.059 -0.107 0.000 0.966 103 L HN 0.042 nan 8.230 nan 0.000 0.454 104 G N 0.841 109.613 108.800 -0.046 0.000 2.741 104 G HA2 -0.306 3.654 3.960 0.000 0.000 0.222 104 G HA3 -0.306 3.654 3.960 0.000 0.000 0.222 104 G C -0.294 174.591 174.900 -0.025 0.000 1.364 104 G CA -0.497 44.587 45.100 -0.027 0.000 0.866 104 G HN 0.231 nan 8.290 nan 0.000 0.555 105 E N -0.707 119.487 120.200 -0.009 0.000 2.465 105 E HA 0.407 4.757 4.350 0.000 0.000 0.260 105 E C 0.840 177.429 176.600 -0.019 0.000 0.980 105 E CA 0.544 56.943 56.400 -0.002 0.000 0.927 105 E CB 0.770 30.485 29.700 0.024 0.000 0.934 105 E HN 1.674 nan 8.360 nan 0.000 0.459 106 V N 2.004 121.883 119.914 -0.059 0.000 2.960 106 V HA 0.762 4.882 4.120 0.000 0.000 0.315 106 V C -2.361 173.658 176.094 -0.125 0.000 1.087 106 V CA -2.320 59.925 62.300 -0.090 0.000 0.982 106 V CB 1.373 33.116 31.823 -0.135 0.000 1.039 106 V HN 0.623 nan 8.190 nan 0.000 0.437 107 P HA 0.301 nan 4.420 nan 0.000 0.272 107 P C -1.545 175.690 177.300 -0.110 0.000 1.230 107 P CA 0.161 63.253 63.100 -0.013 0.000 0.788 107 P CB 0.288 32.006 31.700 0.029 0.000 0.949 108 W N 0.705 122.024 121.300 0.031 0.000 2.299 108 W HA 0.502 5.162 4.660 0.000 0.000 0.319 108 W C 1.008 177.548 176.519 0.035 0.000 1.008 108 W CA -0.039 57.323 57.345 0.030 0.000 1.384 108 W CB -0.164 29.308 29.460 0.019 0.000 1.220 108 W HN 0.404 nan 8.180 nan 0.000 0.402 109 T N 0.000 114.674 114.554 0.201 0.000 3.816 109 T HA 0.000 4.350 4.350 0.000 0.000 0.228 109 T CA 0.000 62.194 62.100 0.156 0.000 1.349 109 T CB 0.000 68.942 68.868 0.123 0.000 0.612 109 T HN 0.000 nan 8.240 nan 0.000 0.658