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 1t0h_1_A DATA FIRST_RESID 41 DATA SEQUENCE RREAERQAQA QLEKAKTKPV AFAVRTNVRY SAAQEDDVPV PGXAISFEAK DATA SEQUENCE DFLHVKEKFN NDWWIGRLVK EGCEIGFIPS PVKLENXRLQ HEQRAK 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 41 R HA 0.000 nan 4.340 nan 0.000 0.208 41 R C 0.000 176.305 176.300 0.008 0.000 0.893 41 R CA 0.000 56.105 56.100 0.008 0.000 0.921 41 R CB 0.000 30.304 30.300 0.007 0.000 0.687 42 R N 0.746 121.248 120.500 0.003 0.000 2.387 42 R HA 0.028 4.367 4.340 -0.001 0.000 0.203 42 R C 1.440 177.743 176.300 0.005 0.000 1.121 42 R CA 1.763 57.863 56.100 -0.000 0.000 1.129 42 R CB -1.219 29.077 30.300 -0.006 0.000 0.905 42 R HN 0.893 nan 8.270 nan 0.000 0.477 43 E N 0.475 120.682 120.200 0.011 0.000 2.160 43 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 43 E C 2.149 178.766 176.600 0.028 0.000 0.991 43 E CA 1.697 58.108 56.400 0.018 0.000 0.810 43 E CB -0.293 29.419 29.700 0.020 0.000 0.742 43 E HN 0.578 nan 8.360 nan 0.000 0.466 44 A N 0.685 123.521 122.820 0.027 0.000 1.902 44 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 44 A C 2.113 179.717 177.584 0.034 0.000 1.181 44 A CA 1.642 53.706 52.037 0.044 0.000 0.623 44 A CB -0.554 18.469 19.000 0.039 0.000 0.818 44 A HN 0.368 nan 8.150 nan 0.000 0.443 45 E N -0.837 119.360 120.200 -0.004 0.000 2.077 45 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 45 E C 2.318 178.914 176.600 -0.006 0.000 0.989 45 E CA 1.212 57.591 56.400 -0.035 0.000 0.800 45 E CB -0.177 29.498 29.700 -0.041 0.000 0.746 45 E HN 0.602 nan 8.360 nan 0.000 0.452 46 R N 0.585 121.093 120.500 0.012 0.000 2.081 46 R HA -0.225 4.115 4.340 -0.001 0.000 0.235 46 R C 2.644 178.973 176.300 0.047 0.000 1.131 46 R CA 2.133 58.247 56.100 0.024 0.000 0.960 46 R CB -0.243 30.070 30.300 0.022 0.000 0.856 46 R HN 0.161 nan 8.270 nan 0.000 0.436 47 Q N -0.080 119.761 119.800 0.068 0.000 2.119 47 Q HA -0.005 4.334 4.340 -0.001 0.000 0.201 47 Q C 2.097 178.195 176.000 0.164 0.000 0.972 47 Q CA 1.551 57.420 55.803 0.109 0.000 0.847 47 Q CB -0.722 28.090 28.738 0.122 0.000 0.903 47 Q HN 0.641 nan 8.270 nan 0.000 0.433 48 A N 0.267 123.173 122.820 0.143 0.000 1.902 48 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 48 A C 2.260 179.910 177.584 0.109 0.000 1.181 48 A CA 2.059 54.144 52.037 0.081 0.000 0.623 48 A CB -0.375 18.483 19.000 -0.237 0.000 0.818 48 A HN 0.619 nan 8.150 nan 0.000 0.443 49 Q N -0.129 119.713 119.800 0.069 0.000 2.119 49 Q HA 0.031 4.371 4.340 -0.001 0.000 0.201 49 Q C 1.968 178.000 176.000 0.052 0.000 0.972 49 Q CA 1.974 57.812 55.803 0.059 0.000 0.847 49 Q CB -0.572 28.184 28.738 0.030 0.000 0.903 49 Q HN 0.537 nan 8.270 nan 0.000 0.433 50 A N 0.173 123.032 122.820 0.066 0.000 1.902 50 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 50 A C 2.071 179.700 177.584 0.074 0.000 1.181 50 A CA 1.619 53.693 52.037 0.061 0.000 0.623 50 A CB -0.728 18.310 19.000 0.064 0.000 0.818 50 A HN 0.585 nan 8.150 nan 0.000 0.443 51 Q N -1.059 118.817 119.800 0.125 0.000 2.124 51 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 51 Q C 1.949 177.992 176.000 0.070 0.000 0.977 51 Q CA 1.510 57.402 55.803 0.149 0.000 0.850 51 Q CB -0.205 28.719 28.738 0.310 0.000 0.901 51 Q HN 0.539 nan 8.270 nan 0.000 0.429 52 L N 1.023 122.254 121.223 0.013 0.000 2.017 52 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 52 L C 2.006 178.837 176.870 -0.065 0.000 1.073 52 L CA 1.841 56.611 54.840 -0.116 0.000 0.745 52 L CB -0.402 41.536 42.059 -0.203 0.000 0.894 52 L HN 0.185 nan 8.230 nan 0.000 0.432 53 E N 0.013 120.198 120.200 -0.024 0.000 2.077 53 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 53 E C 2.156 178.751 176.600 -0.008 0.000 0.989 53 E CA 1.204 57.595 56.400 -0.016 0.000 0.800 53 E CB -0.243 29.456 29.700 -0.001 0.000 0.746 53 E HN 0.569 nan 8.360 nan 0.000 0.452 54 K N 0.493 120.897 120.400 0.008 0.000 2.209 54 K HA -0.036 4.284 4.320 -0.001 0.000 0.204 54 K C 1.997 178.599 176.600 0.003 0.000 1.048 54 K CA 0.960 57.255 56.287 0.012 0.000 0.940 54 K CB -0.034 32.484 32.500 0.031 0.000 0.729 54 K HN 0.026 nan 8.250 nan 0.000 0.451 55 A N 1.495 124.310 122.820 -0.007 0.000 2.119 55 A HA -0.082 4.238 4.320 -0.001 0.000 0.216 55 A C 1.616 179.183 177.584 -0.027 0.000 1.152 55 A CA 0.796 52.822 52.037 -0.017 0.000 0.708 55 A CB -0.114 18.867 19.000 -0.031 0.000 0.805 55 A HN 0.157 nan 8.150 nan 0.000 0.460 56 K N -0.629 119.754 120.400 -0.028 0.000 2.160 56 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 56 K C 1.083 177.672 176.600 -0.018 0.000 1.047 56 K CA 1.733 58.004 56.287 -0.026 0.000 0.930 56 K CB -0.195 32.291 32.500 -0.022 0.000 0.720 56 K HN 0.402 nan 8.250 nan 0.000 0.450 57 T N 0.471 115.016 114.554 -0.014 0.000 3.069 57 T HA 0.083 4.433 4.350 -0.001 0.000 0.252 57 T C 0.184 174.876 174.700 -0.014 0.000 1.053 57 T CA 0.037 62.130 62.100 -0.011 0.000 0.964 57 T CB 0.394 69.258 68.868 -0.007 0.000 1.005 57 T HN 0.096 nan 8.240 nan 0.000 0.532 58 K N 2.770 123.160 120.400 -0.017 0.000 2.202 58 K HA 0.285 4.605 4.320 -0.001 0.000 0.264 58 K C -2.446 174.134 176.600 -0.033 0.000 1.010 58 K CA -1.708 54.566 56.287 -0.021 0.000 0.940 58 K CB 0.408 32.896 32.500 -0.020 0.000 0.983 58 K HN 0.089 nan 8.250 nan 0.000 0.475 59 P HA 0.057 nan 4.420 nan 0.000 0.276 59 P C -0.444 176.807 177.300 -0.083 0.000 1.252 59 P CA -0.463 62.605 63.100 -0.054 0.000 0.802 59 P CB 0.572 32.244 31.700 -0.047 0.000 1.035 60 V N 1.850 121.691 119.914 -0.122 0.000 2.446 60 V HA 0.081 4.200 4.120 -0.001 0.000 0.276 60 V C 1.753 177.748 176.094 -0.165 0.000 1.030 60 V CA 0.801 62.984 62.300 -0.195 0.000 1.033 60 V CB -0.133 31.479 31.823 -0.351 0.000 0.993 60 V HN 0.754 nan 8.190 nan 0.000 0.477 61 A N 6.160 128.877 122.820 -0.173 0.000 1.874 61 A HA 0.304 4.624 4.320 -0.001 0.000 0.214 61 A C 0.622 178.234 177.584 0.047 0.000 1.189 61 A CA 1.306 53.306 52.037 -0.061 0.000 0.615 61 A CB 0.008 18.986 19.000 -0.036 0.000 0.830 61 A HN 0.979 nan 8.150 nan 0.000 0.443 62 F N -4.702 115.176 119.950 -0.121 0.000 2.741 62 F HA 0.769 5.296 4.527 -0.001 0.000 0.313 62 F C -0.641 175.135 175.800 -0.039 0.000 1.153 62 F CA -1.181 56.766 58.000 -0.089 0.000 0.931 62 F CB 0.904 39.852 39.000 -0.088 0.000 1.335 62 F HN 0.194 nan 8.300 nan 0.000 0.460 63 A N 0.986 123.941 122.820 0.224 0.000 2.380 63 A HA 0.909 5.229 4.320 -0.001 0.000 0.315 63 A C -1.105 176.688 177.584 0.348 0.000 1.101 63 A CA -0.384 51.796 52.037 0.239 0.000 0.771 63 A CB 1.656 20.838 19.000 0.303 0.000 1.287 63 A HN 1.937 nan 8.150 nan 0.000 0.436 64 V N -0.893 119.188 119.914 0.278 0.000 2.914 64 V HA 0.810 4.929 4.120 -0.001 0.000 0.314 64 V C -0.369 175.729 176.094 0.007 0.000 1.084 64 V CA -1.003 61.413 62.300 0.194 0.000 0.963 64 V CB 1.695 33.654 31.823 0.226 0.000 1.025 64 V HN 1.034 nan 8.190 nan 0.000 0.432 65 R N 2.021 122.439 120.500 -0.137 0.000 2.346 65 R HA 0.621 4.961 4.340 -0.001 0.000 0.311 65 R C 0.099 176.215 176.300 -0.306 0.000 0.983 65 R CA 0.082 55.892 56.100 -0.483 0.000 0.880 65 R CB 1.574 31.541 30.300 -0.556 0.000 1.100 65 R HN 1.110 nan 8.270 nan 0.000 0.453 66 T N 0.569 114.909 114.554 -0.357 0.000 2.910 66 T HA 0.192 4.542 4.350 -0.001 0.000 0.293 66 T C 0.454 175.080 174.700 -0.123 0.000 1.015 66 T CA -0.592 61.363 62.100 -0.241 0.000 1.094 66 T CB 1.147 69.817 68.868 -0.329 0.000 0.968 66 T HN 0.723 nan 8.240 nan 0.000 0.521 67 N N 0.317 118.988 118.700 -0.047 0.000 2.205 67 N HA 0.303 5.042 4.740 -0.001 0.000 0.201 67 N C 0.098 175.625 175.510 0.028 0.000 1.128 67 N CA -0.228 52.813 53.050 -0.015 0.000 0.867 67 N CB 0.760 39.239 38.487 -0.014 0.000 0.996 67 N HN 0.671 nan 8.380 nan 0.000 0.503 68 V N -1.689 118.276 119.914 0.085 0.000 3.160 68 V HA 0.580 4.700 4.120 -0.001 0.000 0.310 68 V C -0.696 175.541 176.094 0.239 0.000 1.181 68 V CA -1.435 60.935 62.300 0.118 0.000 1.047 68 V CB 1.954 33.834 31.823 0.094 0.000 1.068 68 V HN 0.067 nan 8.190 nan 0.000 0.441 69 R N 0.738 121.319 120.500 0.137 0.000 2.643 69 R HA 0.703 5.042 4.340 -0.001 0.000 0.272 69 R C -1.748 174.492 176.300 -0.100 0.000 0.995 69 R CA -0.569 55.575 56.100 0.073 0.000 1.032 69 R CB 1.551 31.851 30.300 0.001 0.000 1.126 69 R HN 0.956 nan 8.270 nan 0.000 0.505 70 Y N 0.502 120.416 120.300 -0.642 0.000 2.354 70 Y HA 0.354 4.904 4.550 -0.001 0.000 0.330 70 Y C -1.556 174.072 175.900 -0.454 0.000 1.011 70 Y CA -0.976 56.731 58.100 -0.655 0.000 1.099 70 Y CB 2.330 40.161 38.460 -1.048 0.000 1.179 70 Y HN 0.753 nan 8.280 nan 0.000 0.442 71 S N 5.854 121.126 115.700 -0.713 0.000 2.667 71 S HA 0.805 5.275 4.470 -0.001 0.000 0.304 71 S C -0.528 173.633 174.600 -0.732 0.000 1.135 71 S CA -0.252 57.578 58.200 -0.615 0.000 1.125 71 S CB -0.300 62.723 63.200 -0.295 0.000 0.996 71 S HN 1.001 nan 8.310 nan 0.000 0.474 72 A N 3.831 126.109 122.820 -0.904 0.000 2.462 72 A HA 0.692 5.012 4.320 -0.001 0.000 0.243 72 A C 0.508 177.972 177.584 -0.199 0.000 1.076 72 A CA 0.073 51.756 52.037 -0.590 0.000 0.773 72 A CB 0.089 18.912 19.000 -0.296 0.000 1.010 72 A HN 1.255 nan 8.150 nan 0.000 0.493 73 A N 1.020 123.818 122.820 -0.036 0.000 2.435 73 A HA 0.549 4.869 4.320 -0.001 0.000 0.304 73 A C 0.868 178.477 177.584 0.042 0.000 1.064 73 A CA -0.170 51.867 52.037 0.000 0.000 0.727 73 A CB 1.072 20.082 19.000 0.017 0.000 1.284 73 A HN 0.958 nan 8.150 nan 0.000 0.415 74 Q N 0.438 120.249 119.800 0.019 0.000 2.133 74 Q HA -0.256 4.083 4.340 -0.001 0.000 0.208 74 Q C 0.746 176.769 176.000 0.038 0.000 0.991 74 Q CA 2.613 58.427 55.803 0.017 0.000 0.867 74 Q CB 0.015 28.756 28.738 0.004 0.000 0.911 74 Q HN 0.878 nan 8.270 nan 0.000 0.417 75 E N 0.601 120.831 120.200 0.049 0.000 2.478 75 E HA -0.101 4.249 4.350 -0.001 0.000 0.198 75 E C 1.006 177.664 176.600 0.096 0.000 1.046 75 E CA 0.817 57.253 56.400 0.059 0.000 0.870 75 E CB 0.062 29.792 29.700 0.050 0.000 0.818 75 E HN 0.386 nan 8.360 nan 0.000 0.527 76 D N 0.795 121.283 120.400 0.148 0.000 2.363 76 D HA -0.076 4.564 4.640 -0.001 0.000 0.220 76 D C -0.296 176.174 176.300 0.283 0.000 0.994 76 D CA 0.522 54.666 54.000 0.241 0.000 0.890 76 D CB -0.014 41.023 40.800 0.395 0.000 0.906 76 D HN 0.025 nan 8.370 nan 0.000 0.530 77 D N 0.109 120.598 120.400 0.148 0.000 2.705 77 D HA -0.147 4.492 4.640 -0.001 0.000 0.240 77 D C -0.343 175.952 176.300 -0.009 0.000 1.137 77 D CA 0.186 54.233 54.000 0.078 0.000 0.677 77 D CB -1.507 39.357 40.800 0.106 0.000 1.049 77 D HN 0.064 nan 8.370 nan 0.000 0.427 78 V N 0.102 119.892 119.914 -0.207 0.000 2.655 78 V HA 0.022 4.142 4.120 -0.001 0.000 0.300 78 V C -0.698 174.920 176.094 -0.794 0.000 1.044 78 V CA -0.947 60.885 62.300 -0.780 0.000 1.095 78 V CB 0.752 32.221 31.823 -0.590 0.000 0.952 78 V HN 0.060 nan 8.190 nan 0.000 0.485 79 P HA -0.101 nan 4.420 nan 0.000 0.217 79 P C 0.085 176.970 177.300 -0.692 0.000 1.148 79 P CA 1.109 63.598 63.100 -1.018 0.000 0.834 79 P CB 0.126 30.750 31.700 -1.795 0.000 0.783 80 V N -0.138 119.384 119.914 -0.653 0.000 2.419 80 V HA 0.280 4.400 4.120 -0.001 0.000 0.287 80 V C -2.422 173.561 176.094 -0.186 0.000 1.017 80 V CA -2.143 60.006 62.300 -0.252 0.000 0.844 80 V CB 1.477 33.276 31.823 -0.041 0.000 1.011 80 V HN -0.133 nan 8.190 nan 0.000 0.429 81 P HA 0.308 nan 4.420 nan 0.000 0.263 81 P C 0.593 177.858 177.300 -0.058 0.000 1.175 81 P CA 1.631 64.671 63.100 -0.099 0.000 0.761 81 P CB 0.342 32.000 31.700 -0.071 0.000 0.794 85 I N 2.388 123.154 120.570 0.327 0.000 2.297 85 I HA 0.387 4.556 4.170 -0.001 0.000 0.291 85 I C 0.630 176.955 176.117 0.346 0.000 1.033 85 I CA 0.004 61.480 61.300 0.293 0.000 1.253 85 I CB 0.536 38.730 38.000 0.323 0.000 1.396 85 I HN 0.534 nan 8.210 nan 0.000 0.476 86 S N 7.029 122.800 115.700 0.119 0.000 2.610 86 S HA 0.809 5.279 4.470 -0.001 0.000 0.273 86 S C -0.396 174.263 174.600 0.099 0.000 1.274 86 S CA -0.319 57.814 58.200 -0.111 0.000 1.023 86 S CB 1.201 64.242 63.200 -0.265 0.000 0.962 86 S HN 0.459 nan 8.310 nan 0.000 0.523 87 F N -1.142 118.844 119.950 0.060 0.000 2.713 87 F HA 0.699 5.226 4.527 -0.001 0.000 0.311 87 F C -0.737 175.081 175.800 0.031 0.000 1.141 87 F CA -1.157 56.875 58.000 0.054 0.000 0.939 87 F CB 0.743 39.791 39.000 0.081 0.000 1.325 87 F HN 0.237 nan 8.300 nan 0.000 0.453 88 E N 0.915 121.306 120.200 0.320 0.000 2.243 88 E HA 0.655 5.005 4.350 -0.001 0.000 0.260 88 E C -0.489 176.249 176.600 0.231 0.000 0.985 88 E CA -0.991 55.523 56.400 0.191 0.000 0.858 88 E CB 1.887 31.645 29.700 0.098 0.000 1.210 88 E HN 0.953 nan 8.360 nan 0.000 0.411 89 A N 1.462 124.363 122.820 0.135 0.000 2.498 89 A HA 0.161 4.481 4.320 -0.001 0.000 0.239 89 A C 0.104 177.697 177.584 0.015 0.000 1.068 89 A CA 0.050 52.133 52.037 0.076 0.000 0.766 89 A CB -0.041 18.985 19.000 0.045 0.000 1.003 89 A HN 0.571 nan 8.150 nan 0.000 0.497 90 K N 0.010 120.370 120.400 -0.067 0.000 3.467 90 K HA -0.116 4.204 4.320 -0.001 0.000 0.309 90 K C -0.435 176.033 176.600 -0.219 0.000 1.350 90 K CA 1.362 57.559 56.287 -0.149 0.000 0.934 90 K CB -2.423 30.048 32.500 -0.048 0.000 1.312 90 K HN 0.852 nan 8.250 nan 0.000 0.461 91 D N -0.205 120.095 120.400 -0.167 0.000 2.357 91 D HA 0.372 5.011 4.640 -0.001 0.000 0.242 91 D C 0.191 176.255 176.300 -0.395 0.000 1.153 91 D CA 0.121 54.046 54.000 -0.124 0.000 0.918 91 D CB 0.259 41.063 40.800 0.006 0.000 1.181 91 D HN -0.085 nan 8.370 nan 0.000 0.435 92 F N 0.325 120.238 119.950 -0.061 0.000 2.469 92 F HA 0.444 4.971 4.527 -0.000 0.000 0.332 92 F C 0.049 175.791 175.800 -0.096 0.000 1.103 92 F CA -0.797 57.163 58.000 -0.068 0.000 0.979 92 F CB 1.041 40.005 39.000 -0.059 0.000 1.137 92 F HN -0.090 nan 8.300 nan 0.000 0.463 93 L N 3.358 124.623 121.223 0.071 0.000 2.362 93 L HA 0.499 4.838 4.340 -0.001 0.000 0.271 93 L C -1.004 175.967 176.870 0.169 0.000 1.002 93 L CA -1.039 53.830 54.840 0.049 0.000 0.818 93 L CB 1.716 43.771 42.059 -0.007 0.000 1.298 93 L HN 0.479 nan 8.230 nan 0.000 0.420 94 H N 1.786 120.856 119.070 0.001 0.000 2.488 94 H HA 0.499 5.055 4.556 -0.001 0.000 0.322 94 H C -0.720 174.520 175.328 -0.145 0.000 1.078 94 H CA -0.557 55.451 56.048 -0.066 0.000 1.260 94 H CB 1.860 31.597 29.762 -0.042 0.000 1.425 94 H HN 0.155 nan 8.280 nan 0.000 0.471 95 V N 4.937 124.696 119.914 -0.258 0.000 2.417 95 V HA 0.221 4.341 4.120 -0.001 0.000 0.291 95 V C 0.971 176.817 176.094 -0.414 0.000 1.024 95 V CA -0.654 61.397 62.300 -0.415 0.000 0.861 95 V CB 1.920 33.172 31.823 -0.951 0.000 0.985 95 V HN 0.759 nan 8.190 nan 0.000 0.436 96 K N 2.618 122.886 120.400 -0.220 0.000 2.214 96 K HA 0.226 4.546 4.320 -0.001 0.000 0.201 96 K C 0.339 176.865 176.600 -0.123 0.000 1.049 96 K CA 0.589 56.786 56.287 -0.151 0.000 0.978 96 K CB 0.523 32.976 32.500 -0.079 0.000 0.842 96 K HN 0.923 nan 8.250 nan 0.000 0.474 97 E N -0.032 120.115 120.200 -0.088 0.000 2.409 97 E HA 0.199 4.548 4.350 -0.001 0.000 0.280 97 E C -1.630 174.992 176.600 0.036 0.000 1.079 97 E CA -0.965 55.415 56.400 -0.034 0.000 0.840 97 E CB 1.083 30.798 29.700 0.026 0.000 1.309 97 E HN -0.184 nan 8.360 nan 0.000 0.447 98 K N 1.056 121.487 120.400 0.052 0.000 2.339 98 K HA 0.174 4.493 4.320 -0.001 0.000 0.286 98 K C -0.333 176.464 176.600 0.327 0.000 1.050 98 K CA -0.264 56.143 56.287 0.201 0.000 0.956 98 K CB 0.431 33.007 32.500 0.126 0.000 0.990 98 K HN 0.503 nan 8.250 nan 0.000 0.475 99 F N 4.444 124.607 119.950 0.355 0.000 2.164 99 F HA 0.050 4.577 4.527 -0.001 0.000 0.287 99 F C 0.489 176.453 175.800 0.273 0.000 1.086 99 F CA 0.989 59.190 58.000 0.335 0.000 1.249 99 F CB 0.160 39.453 39.000 0.489 0.000 1.059 99 F HN 0.787 nan 8.300 nan 0.000 0.490 100 N N -1.645 117.187 118.700 0.220 0.000 3.522 100 N HA 0.155 4.894 4.740 -0.001 0.000 0.328 100 N C -0.207 175.421 175.510 0.197 0.000 1.623 100 N CA -0.367 52.719 53.050 0.061 0.000 0.812 100 N CB -0.422 38.031 38.487 -0.056 0.000 2.008 100 N HN -0.185 nan 8.380 nan 0.000 0.601 101 N N -0.457 118.312 118.700 0.116 0.000 2.381 101 N HA -0.043 4.697 4.740 -0.001 0.000 0.182 101 N C -0.271 175.251 175.510 0.020 0.000 1.025 101 N CA 0.970 54.072 53.050 0.088 0.000 0.888 101 N CB -0.232 38.279 38.487 0.040 0.000 0.965 101 N HN 0.495 nan 8.380 nan 0.000 0.438 102 D N -1.495 118.903 120.400 -0.002 0.000 2.366 102 D HA 0.059 4.698 4.640 -0.001 0.000 0.205 102 D C -0.270 175.655 176.300 -0.625 0.000 1.022 102 D CA 0.380 54.179 54.000 -0.334 0.000 0.868 102 D CB 0.323 40.906 40.800 -0.361 0.000 0.953 102 D HN 0.174 nan 8.370 nan 0.000 0.514 103 W N -0.187 121.206 121.300 0.154 0.000 3.129 103 W HA 0.338 4.998 4.660 -0.001 0.000 0.333 103 W C -0.764 176.068 176.519 0.522 0.000 1.141 103 W CA -1.093 56.402 57.345 0.250 0.000 1.224 103 W CB 0.991 30.646 29.460 0.325 0.000 1.393 103 W HN -0.293 nan 8.180 nan 0.000 0.499 104 W N 2.718 124.318 121.300 0.500 0.000 2.578 104 W HA 0.741 5.401 4.660 -0.001 0.000 0.364 104 W C -0.396 176.322 176.519 0.330 0.000 1.144 104 W CA -2.012 55.550 57.345 0.362 0.000 1.242 104 W CB 0.452 30.046 29.460 0.222 0.000 1.382 104 W HN -0.004 nan 8.180 nan 0.000 0.625 105 I N 1.246 122.044 120.570 0.380 0.000 2.433 105 I HA 0.770 4.939 4.170 -0.001 0.000 0.292 105 I C 0.591 176.741 176.117 0.055 0.000 1.001 105 I CA -0.178 61.173 61.300 0.084 0.000 1.119 105 I CB 1.537 39.514 38.000 -0.037 0.000 1.289 105 I HN 0.471 nan 8.210 nan 0.000 0.438 106 G N 5.262 114.073 108.800 0.018 0.000 2.341 106 G HA2 0.518 4.478 3.960 -0.001 0.000 0.299 106 G HA3 0.518 4.478 3.960 -0.001 0.000 0.299 106 G C -1.863 173.060 174.900 0.039 0.000 1.274 106 G CA -0.922 44.194 45.100 0.027 0.000 0.853 106 G HN 0.689 nan 8.290 nan 0.000 0.493 107 R N -1.188 119.350 120.500 0.062 0.000 2.774 107 R HA 0.741 5.080 4.340 -0.001 0.000 0.272 107 R C -1.351 174.981 176.300 0.053 0.000 1.000 107 R CA -0.936 55.196 56.100 0.054 0.000 0.906 107 R CB 1.814 32.130 30.300 0.028 0.000 1.227 107 R HN 0.711 nan 8.270 nan 0.000 0.468 108 L N 1.795 123.054 121.223 0.060 0.000 2.455 108 L HA 0.129 4.469 4.340 -0.001 0.000 0.272 108 L C -0.430 176.429 176.870 -0.019 0.000 1.174 108 L CA 0.062 54.931 54.840 0.048 0.000 0.869 108 L CB 1.268 43.381 42.059 0.090 0.000 1.130 108 L HN 0.523 nan 8.230 nan 0.000 0.474 109 V N 6.219 126.097 119.914 -0.061 0.000 2.302 109 V HA 0.261 4.380 4.120 -0.001 0.000 0.244 109 V C 0.232 176.295 176.094 -0.053 0.000 1.160 109 V CA -0.046 62.165 62.300 -0.147 0.000 1.127 109 V CB -0.845 30.823 31.823 -0.257 0.000 1.253 109 V HN 0.780 nan 8.190 nan 0.000 0.496 110 K N 3.001 123.378 120.400 -0.038 0.000 2.569 110 K HA 0.354 4.673 4.320 -0.001 0.000 0.259 110 K C -0.473 176.119 176.600 -0.012 0.000 0.932 110 K CA -0.669 55.612 56.287 -0.011 0.000 0.833 110 K CB 1.905 34.415 32.500 0.016 0.000 1.340 110 K HN 0.539 nan 8.250 nan 0.000 0.429 111 E N 1.082 121.275 120.200 -0.011 0.000 2.529 111 E HA 0.067 4.416 4.350 -0.001 0.000 0.259 111 E C 0.746 177.344 176.600 -0.003 0.000 0.966 111 E CA 1.825 58.219 56.400 -0.009 0.000 0.937 111 E CB 0.386 30.081 29.700 -0.007 0.000 0.923 111 E HN 0.851 nan 8.360 nan 0.000 0.468 112 G N 2.538 111.336 108.800 -0.003 0.000 2.205 112 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.261 112 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.261 112 G C 0.296 175.196 174.900 0.001 0.000 0.980 112 G CA 0.017 45.117 45.100 -0.001 0.000 0.632 112 G HN 0.616 nan 8.290 nan 0.000 0.533 113 C N 1.674 120.975 119.300 0.003 0.000 2.527 113 C HA 0.652 5.111 4.460 -0.001 0.000 0.396 113 C C 0.718 175.710 174.990 0.004 0.000 1.289 113 C CA -0.402 58.621 59.018 0.008 0.000 2.047 113 C CB 0.620 28.370 27.740 0.017 0.000 2.568 113 C HN 0.530 nan 8.230 nan 0.000 0.573 114 E N 0.981 121.183 120.200 0.003 0.000 2.281 114 E HA 0.419 4.769 4.350 -0.001 0.000 0.262 114 E C -0.351 176.240 176.600 -0.015 0.000 0.933 114 E CA -0.788 55.607 56.400 -0.008 0.000 0.809 114 E CB 1.919 31.610 29.700 -0.014 0.000 1.242 114 E HN 0.639 nan 8.360 nan 0.000 0.418 115 I N 1.079 121.628 120.570 -0.036 0.000 2.880 115 I HA 0.104 4.274 4.170 -0.001 0.000 0.296 115 I C 0.233 176.276 176.117 -0.123 0.000 1.220 115 I CA 1.054 62.311 61.300 -0.072 0.000 1.435 115 I CB 0.109 38.056 38.000 -0.088 0.000 1.339 115 I HN 0.657 nan 8.210 nan 0.000 0.583 116 G N 5.909 114.606 108.800 -0.172 0.000 2.650 116 G HA2 0.409 4.368 3.960 -0.001 0.000 0.310 116 G HA3 0.409 4.368 3.960 -0.001 0.000 0.310 116 G C -1.736 172.941 174.900 -0.372 0.000 1.270 116 G CA -0.733 44.211 45.100 -0.260 0.000 0.810 116 G HN 0.392 nan 8.290 nan 0.000 0.493 117 F N 0.592 120.557 119.950 0.025 0.000 2.405 117 F HA 0.611 5.138 4.527 -0.000 0.000 0.355 117 F C 0.551 176.579 175.800 0.379 0.000 1.121 117 F CA -0.425 57.642 58.000 0.112 0.000 1.112 117 F CB 1.589 40.445 39.000 -0.240 0.000 1.126 117 F HN 0.049 nan 8.300 nan 0.000 0.481 118 I N 6.075 127.013 120.570 0.614 0.000 2.359 118 I HA 0.291 4.461 4.170 -0.001 0.000 0.294 118 I C -2.107 174.209 176.117 0.332 0.000 0.987 118 I CA -2.352 59.249 61.300 0.503 0.000 1.225 118 I CB 1.673 39.912 38.000 0.398 0.000 1.366 118 I HN 0.315 nan 8.210 nan 0.000 0.466 119 P HA 0.029 nan 4.420 nan 0.000 0.268 119 P C -0.277 176.563 177.300 -0.766 0.000 1.204 119 P CA -0.177 62.468 63.100 -0.759 0.000 0.768 119 P CB 0.698 31.788 31.700 -1.018 0.000 0.842 120 S N 3.594 118.739 115.700 -0.925 0.000 2.608 120 S HA 0.195 4.665 4.470 -0.001 0.000 0.261 120 S C -1.593 172.605 174.600 -0.671 0.000 1.314 120 S CA -0.911 56.631 58.200 -1.096 0.000 0.992 120 S CB -0.468 62.322 63.200 -0.683 0.000 0.935 120 S HN 0.251 nan 8.310 nan 0.000 0.564 121 P HA -0.081 nan 4.420 nan 0.000 0.216 121 P C 1.540 178.716 177.300 -0.207 0.000 1.150 121 P CA 0.669 63.616 63.100 -0.255 0.000 0.843 121 P CB -0.144 31.490 31.700 -0.111 0.000 0.787 122 V N 0.092 119.889 119.914 -0.195 0.000 2.343 122 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 122 V C 2.491 178.458 176.094 -0.213 0.000 1.051 122 V CA 2.059 64.265 62.300 -0.156 0.000 1.036 122 V CB -0.919 30.837 31.823 -0.112 0.000 0.654 122 V HN 0.099 nan 8.190 nan 0.000 0.451 123 K N 0.290 120.489 120.400 -0.335 0.000 2.057 123 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 123 K C 1.922 178.304 176.600 -0.364 0.000 1.050 123 K CA 1.488 57.524 56.287 -0.418 0.000 0.935 123 K CB -0.522 31.534 32.500 -0.741 0.000 0.715 123 K HN 0.385 nan 8.250 nan 0.000 0.439 124 L N 0.584 121.589 121.223 -0.363 0.000 2.012 124 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 124 L C 2.492 179.267 176.870 -0.159 0.000 1.073 124 L CA 1.769 56.453 54.840 -0.260 0.000 0.748 124 L CB -0.537 41.396 42.059 -0.210 0.000 0.891 124 L HN 0.302 nan 8.230 nan 0.000 0.431 125 E N 0.340 120.457 120.200 -0.138 0.000 2.077 125 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 125 E C 0.959 177.515 176.600 -0.073 0.000 0.989 125 E CA 0.660 57.008 56.400 -0.087 0.000 0.800 125 E CB 0.030 29.685 29.700 -0.075 0.000 0.746 125 E HN 0.337 nan 8.360 nan 0.000 0.452 129 L N 2.051 123.284 121.223 0.017 0.000 1.990 129 L HA -0.222 4.117 4.340 -0.001 0.000 0.213 129 L C 2.637 179.525 176.870 0.030 0.000 1.072 129 L CA 2.465 57.315 54.840 0.018 0.000 0.755 129 L CB -0.479 41.579 42.059 -0.002 0.000 0.889 129 L HN 0.439 nan 8.230 nan 0.000 0.432 130 Q N -0.649 119.170 119.800 0.032 0.000 2.096 130 Q HA -0.309 4.031 4.340 -0.001 0.000 0.204 130 Q C 2.165 178.195 176.000 0.051 0.000 0.982 130 Q CA 2.145 57.968 55.803 0.032 0.000 0.850 130 Q CB -0.176 28.581 28.738 0.031 0.000 0.901 130 Q HN 0.552 nan 8.270 nan 0.000 0.422 131 H N 0.109 119.175 119.070 -0.007 0.000 2.353 131 H HA -0.116 4.440 4.556 -0.001 0.000 0.300 131 H C 1.966 177.291 175.328 -0.005 0.000 1.090 131 H CA 1.927 57.973 56.048 -0.004 0.000 1.327 131 H CB 0.044 29.804 29.762 -0.003 0.000 1.383 131 H HN 0.495 nan 8.280 nan 0.000 0.508 132 E N 0.061 120.323 120.200 0.102 0.000 2.152 132 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 132 E C 1.932 178.519 176.600 -0.022 0.000 0.983 132 E CA 0.987 57.415 56.400 0.047 0.000 0.818 132 E CB 0.014 29.755 29.700 0.068 0.000 0.758 132 E HN 0.676 nan 8.360 nan 0.000 0.467 133 Q N 0.019 119.806 119.800 -0.022 0.000 2.123 133 Q HA -0.057 4.282 4.340 -0.001 0.000 0.199 133 Q C 2.210 178.176 176.000 -0.056 0.000 0.966 133 Q CA 1.344 57.129 55.803 -0.030 0.000 0.845 133 Q CB 0.091 28.819 28.738 -0.017 0.000 0.907 133 Q HN 0.182 nan 8.270 nan 0.000 0.439 134 R N -0.123 120.322 120.500 -0.091 0.000 2.161 134 R HA 0.097 4.437 4.340 -0.001 0.000 0.213 134 R C 2.001 178.215 176.300 -0.143 0.000 1.055 134 R CA 0.857 56.893 56.100 -0.108 0.000 0.996 134 R CB -0.024 30.208 30.300 -0.115 0.000 0.901 134 R HN 0.123 nan 8.270 nan 0.000 0.456 135 A N 1.053 123.744 122.820 -0.215 0.000 2.168 135 A HA 0.055 4.375 4.320 -0.001 0.000 0.215 135 A C 1.283 178.813 177.584 -0.090 0.000 1.152 135 A CA 1.308 53.235 52.037 -0.183 0.000 0.716 135 A CB -0.323 18.532 19.000 -0.242 0.000 0.794 135 A HN 0.285 nan 8.150 nan 0.000 0.465 136 K N 0.000 120.358 120.400 -0.070 0.000 2.780 136 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 136 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 136 K CB 0.000 32.483 32.500 -0.027 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543