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 3nrf_1_B DATA FIRST_RESID 23 DATA SEQUENCE APDAVXVFAR QGDKGSVSVG DKHFRTQAFK VRLVNAAKSE ISLKNScLVA DATA SEQUENCE QSAAGQSFRL DTVDEELTAD TLKPGASVEG DAIFASEDDA VYGASLVRLS DATA SEQUENCE DRc 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.593 177.584 0.015 0.000 1.274 23 A CA 0.000 52.050 52.037 0.021 0.000 0.836 23 A CB 0.000 19.017 19.000 0.028 0.000 0.831 24 P HA 0.322 nan 4.420 nan 0.000 0.272 24 P C -0.590 176.714 177.300 0.007 0.000 1.223 24 P CA 0.106 63.209 63.100 0.005 0.000 0.784 24 P CB 0.638 32.336 31.700 -0.003 0.000 0.923 25 D N 0.287 120.689 120.400 0.003 0.000 3.008 25 D HA 0.398 5.039 4.640 0.001 0.000 0.242 25 D C -0.341 175.960 176.300 0.002 0.000 1.222 25 D CA 0.000 54.002 54.000 0.004 0.000 0.883 25 D CB -0.721 40.080 40.800 0.002 0.000 1.110 25 D HN 0.530 nan 8.370 nan 0.000 0.455 26 A N -0.747 122.075 122.820 0.003 0.000 2.581 26 A HA 0.604 4.925 4.320 0.001 0.000 0.290 26 A C -0.664 176.923 177.584 0.005 0.000 1.119 26 A CA -0.696 51.341 52.037 -0.001 0.000 0.670 26 A CB 0.786 19.780 19.000 -0.011 0.000 1.280 26 A HN -0.004 nan 8.150 nan 0.000 0.425 30 F N 3.025 122.987 119.950 0.020 0.000 2.436 30 F HA 0.903 5.431 4.527 0.001 0.000 0.340 30 F C 0.537 176.368 175.800 0.051 0.000 1.113 30 F CA -0.370 57.649 58.000 0.032 0.000 1.022 30 F CB 2.150 41.171 39.000 0.035 0.000 1.128 30 F HN 0.654 nan 8.300 nan 0.000 0.466 31 A N 3.807 126.761 122.820 0.225 0.000 2.449 31 A HA 0.836 5.157 4.320 0.001 0.000 0.302 31 A C -1.178 176.574 177.584 0.280 0.000 1.048 31 A CA -0.858 51.318 52.037 0.232 0.000 0.708 31 A CB 1.822 20.893 19.000 0.119 0.000 1.274 31 A HN 0.802 nan 8.150 nan 0.000 0.410 32 R N 1.897 122.584 120.500 0.312 0.000 2.513 32 R HA 0.401 4.742 4.340 0.001 0.000 0.301 32 R C -0.895 175.522 176.300 0.196 0.000 0.968 32 R CA -0.404 55.831 56.100 0.225 0.000 0.872 32 R CB 1.226 31.609 30.300 0.139 0.000 1.177 32 R HN 0.902 nan 8.270 nan 0.000 0.444 33 Q N 1.753 121.588 119.800 0.059 0.000 2.311 33 Q HA 0.186 4.527 4.340 0.001 0.000 0.272 33 Q C 0.212 176.100 176.000 -0.186 0.000 1.012 33 Q CA 0.245 55.887 55.803 -0.269 0.000 0.891 33 Q CB 1.597 30.185 28.738 -0.250 0.000 1.201 33 Q HN 0.829 nan 8.270 nan 0.000 0.391 34 G N 2.137 110.784 108.800 -0.256 0.000 3.099 34 G HA2 0.176 4.136 3.960 0.001 0.000 0.151 34 G HA3 0.176 4.136 3.960 0.001 0.000 0.151 34 G C -0.655 174.166 174.900 -0.131 0.000 1.265 34 G CA -0.506 44.517 45.100 -0.128 0.000 0.981 34 G HN 0.501 nan 8.290 nan 0.000 0.601 35 D N 0.766 121.120 120.400 -0.077 0.000 2.339 35 D HA 0.338 4.978 4.640 0.001 0.000 0.245 35 D C 0.303 176.575 176.300 -0.047 0.000 1.115 35 D CA 0.284 54.246 54.000 -0.063 0.000 0.917 35 D CB 1.315 42.097 40.800 -0.031 0.000 1.192 35 D HN 0.138 nan 8.370 nan 0.000 0.428 36 K N 0.152 120.514 120.400 -0.063 0.000 2.109 36 K HA 0.726 5.047 4.320 0.001 0.000 0.243 36 K C 0.386 177.011 176.600 0.042 0.000 1.006 36 K CA -0.813 55.468 56.287 -0.010 0.000 0.917 36 K CB 1.361 33.714 32.500 -0.246 0.000 1.081 36 K HN 0.533 nan 8.250 nan 0.000 0.468 37 G N -0.548 108.333 108.800 0.136 0.000 2.428 37 G HA2 0.408 4.369 3.960 0.001 0.000 0.304 37 G HA3 0.408 4.369 3.960 0.001 0.000 0.304 37 G C -1.611 173.356 174.900 0.110 0.000 1.303 37 G CA -0.584 44.568 45.100 0.087 0.000 0.825 37 G HN 0.606 nan 8.290 nan 0.000 0.484 38 S N -1.977 113.732 115.700 0.014 0.000 2.570 38 S HA 0.813 5.283 4.470 0.001 0.000 0.270 38 S C -1.518 172.962 174.600 -0.201 0.000 1.149 38 S CA -0.699 57.461 58.200 -0.066 0.000 0.837 38 S CB 1.908 65.090 63.200 -0.031 0.000 1.124 38 S HN 1.436 nan 8.310 nan 0.000 0.465 39 V N 1.154 120.794 119.914 -0.457 0.000 2.686 39 V HA 0.852 4.973 4.120 0.001 0.000 0.306 39 V C -0.562 175.261 176.094 -0.451 0.000 1.065 39 V CA -0.490 61.483 62.300 -0.544 0.000 0.894 39 V CB 1.781 33.029 31.823 -0.957 0.000 1.004 39 V HN 1.041 nan 8.190 nan 0.000 0.424 40 S N 3.190 118.777 115.700 -0.189 0.000 2.614 40 S HA 0.840 5.310 4.470 0.001 0.000 0.288 40 S C -1.381 173.213 174.600 -0.010 0.000 1.137 40 S CA -0.389 57.813 58.200 0.004 0.000 0.992 40 S CB 1.612 64.903 63.200 0.152 0.000 1.026 40 S HN 0.585 nan 8.310 nan 0.000 0.486 41 V N 4.866 124.765 119.914 -0.025 0.000 2.532 41 V HA 0.680 4.800 4.120 0.001 0.000 0.294 41 V C 1.098 177.167 176.094 -0.043 0.000 1.036 41 V CA 0.090 62.380 62.300 -0.018 0.000 0.876 41 V CB 0.525 32.345 31.823 -0.005 0.000 1.012 41 V HN 1.360 nan 8.190 nan 0.000 0.432 42 G N 5.198 113.990 108.800 -0.012 0.000 2.629 42 G HA2 -0.359 3.602 3.960 0.001 0.000 0.313 42 G HA3 -0.359 3.602 3.960 0.001 0.000 0.313 42 G C 0.650 175.505 174.900 -0.075 0.000 1.217 42 G CA 0.984 46.073 45.100 -0.019 0.000 0.994 42 G HN 1.050 nan 8.290 nan 0.000 0.549 43 D N 1.186 121.517 120.400 -0.115 0.000 2.349 43 D HA 0.120 4.761 4.640 0.001 0.000 0.224 43 D C 0.899 176.934 176.300 -0.441 0.000 1.029 43 D CA 1.135 55.023 54.000 -0.187 0.000 0.879 43 D CB 0.104 40.860 40.800 -0.074 0.000 0.906 43 D HN 0.645 nan 8.370 nan 0.000 0.528 44 K N 0.520 120.644 120.400 -0.461 0.000 2.307 44 K HA 0.227 4.548 4.320 0.001 0.000 0.263 44 K C -1.161 175.179 176.600 -0.434 0.000 0.973 44 K CA -0.626 55.456 56.287 -0.342 0.000 0.846 44 K CB 0.781 33.241 32.500 -0.067 0.000 1.100 44 K HN 0.020 nan 8.250 nan 0.000 0.438 45 H N 4.163 123.295 119.070 0.103 0.000 2.679 45 H HA 0.417 4.973 4.556 0.001 0.000 0.360 45 H C -0.876 174.554 175.328 0.170 0.000 1.105 45 H CA -0.670 55.404 56.048 0.042 0.000 1.196 45 H CB 1.189 30.965 29.762 0.024 0.000 1.636 45 H HN 0.579 nan 8.280 nan 0.000 0.531 46 F N -0.685 119.338 119.950 0.122 0.000 2.654 46 F HA 0.709 5.236 4.527 0.000 0.000 0.308 46 F C -1.069 174.754 175.800 0.039 0.000 1.108 46 F CA -1.265 56.773 58.000 0.063 0.000 0.957 46 F CB 1.132 40.157 39.000 0.042 0.000 1.309 46 F HN 0.114 nan 8.300 nan 0.000 0.446 47 R N 0.891 121.517 120.500 0.210 0.000 2.486 47 R HA 0.711 5.052 4.340 0.001 0.000 0.286 47 R C -0.578 175.802 176.300 0.133 0.000 0.999 47 R CA -0.440 55.698 56.100 0.063 0.000 0.993 47 R CB 1.635 31.812 30.300 -0.206 0.000 1.084 47 R HN 0.907 nan 8.270 nan 0.000 0.487 48 T N -0.877 113.776 114.554 0.165 0.000 2.863 48 T HA 0.556 4.907 4.350 0.001 0.000 0.285 48 T C -0.804 174.038 174.700 0.236 0.000 1.009 48 T CA -0.965 61.261 62.100 0.209 0.000 0.989 48 T CB 1.931 70.933 68.868 0.223 0.000 1.004 48 T HN 0.289 nan 8.240 nan 0.000 0.455 49 Q N 1.468 121.396 119.800 0.214 0.000 2.309 49 Q HA 0.688 5.028 4.340 0.001 0.000 0.270 49 Q C -1.016 175.088 176.000 0.172 0.000 1.023 49 Q CA -0.477 55.434 55.803 0.180 0.000 0.758 49 Q CB 1.604 30.435 28.738 0.155 0.000 1.247 49 Q HN 1.123 nan 8.270 nan 0.000 0.455 50 A N 3.608 126.442 122.820 0.023 0.000 2.293 50 A HA 0.848 5.168 4.320 0.001 0.000 0.302 50 A C -1.202 176.317 177.584 -0.107 0.000 1.119 50 A CA -0.235 51.845 52.037 0.073 0.000 0.823 50 A CB 0.451 19.475 19.000 0.041 0.000 1.097 50 A HN 0.651 nan 8.150 nan 0.000 0.491 51 F N -0.109 119.941 119.950 0.167 0.000 2.588 51 F HA 0.531 5.059 4.527 0.000 0.000 0.310 51 F C 0.113 175.985 175.800 0.119 0.000 1.082 51 F CA -0.723 57.371 58.000 0.158 0.000 0.929 51 F CB 2.393 41.531 39.000 0.230 0.000 1.254 51 F HN 0.507 nan 8.300 nan 0.000 0.455 52 K N 1.733 122.301 120.400 0.280 0.000 2.227 52 K HA 0.738 5.059 4.320 0.001 0.000 0.280 52 K C -1.622 175.113 176.600 0.224 0.000 1.041 52 K CA -0.255 56.149 56.287 0.196 0.000 0.905 52 K CB 1.090 33.666 32.500 0.126 0.000 1.068 52 K HN 0.454 nan 8.250 nan 0.000 0.470 53 V N 4.748 124.772 119.914 0.183 0.000 2.604 53 V HA 0.552 4.672 4.120 0.001 0.000 0.305 53 V C -0.607 175.573 176.094 0.142 0.000 1.043 53 V CA -0.946 61.458 62.300 0.173 0.000 0.888 53 V CB 1.764 33.680 31.823 0.155 0.000 0.995 53 V HN 0.770 nan 8.190 nan 0.000 0.429 54 R N 3.883 124.489 120.500 0.176 0.000 2.513 54 R HA 0.705 5.045 4.340 0.001 0.000 0.301 54 R C -1.749 174.680 176.300 0.215 0.000 0.968 54 R CA -0.644 55.548 56.100 0.153 0.000 0.872 54 R CB 1.378 31.732 30.300 0.090 0.000 1.177 54 R HN 0.725 nan 8.270 nan 0.000 0.444 55 L N 4.771 126.081 121.223 0.145 0.000 2.282 55 L HA 0.538 4.878 4.340 0.001 0.000 0.288 55 L C -0.742 176.209 176.870 0.135 0.000 1.033 55 L CA -1.113 53.809 54.840 0.137 0.000 0.807 55 L CB 1.923 44.031 42.059 0.083 0.000 1.209 55 L HN 0.329 nan 8.230 nan 0.000 0.423 56 V N 2.311 122.329 119.914 0.173 0.000 2.407 56 V HA 0.237 4.357 4.120 0.001 0.000 0.291 56 V C -0.132 176.025 176.094 0.105 0.000 1.018 56 V CA -0.716 61.673 62.300 0.148 0.000 0.842 56 V CB 1.711 33.675 31.823 0.235 0.000 0.996 56 V HN 0.677 nan 8.190 nan 0.000 0.426 57 N N 3.887 122.627 118.700 0.067 0.000 2.415 57 N HA 0.283 5.023 4.740 0.001 0.000 0.250 57 N C 0.849 176.387 175.510 0.046 0.000 1.127 57 N CA 0.287 53.365 53.050 0.047 0.000 0.945 57 N CB 1.719 40.226 38.487 0.033 0.000 1.196 57 N HN 0.765 nan 8.380 nan 0.000 0.499 58 A N 3.202 126.052 122.820 0.049 0.000 2.067 58 A HA 0.287 4.607 4.320 0.001 0.000 0.217 58 A C 1.172 178.773 177.584 0.029 0.000 1.156 58 A CA 0.631 52.694 52.037 0.045 0.000 0.683 58 A CB -0.378 18.651 19.000 0.049 0.000 0.808 58 A HN 0.715 nan 8.150 nan 0.000 0.455 59 A N -0.434 122.400 122.820 0.023 0.000 2.366 59 A HA 0.433 4.753 4.320 0.001 0.000 0.250 59 A C 0.927 178.520 177.584 0.015 0.000 1.099 59 A CA -0.191 51.856 52.037 0.016 0.000 0.794 59 A CB 0.289 19.296 19.000 0.012 0.000 1.056 59 A HN 0.110 nan 8.150 nan 0.000 0.499 60 K N 0.082 120.489 120.400 0.012 0.000 2.404 60 K HA 0.090 4.411 4.320 0.001 0.000 0.194 60 K C 0.351 176.956 176.600 0.009 0.000 1.023 60 K CA 0.795 57.088 56.287 0.010 0.000 1.094 60 K CB -0.292 32.213 32.500 0.009 0.000 0.841 60 K HN 0.764 nan 8.250 nan 0.000 0.523 61 S N -0.716 114.990 115.700 0.009 0.000 2.634 61 S HA 0.352 4.822 4.470 0.001 0.000 0.296 61 S C -0.391 174.214 174.600 0.009 0.000 1.104 61 S CA -0.978 57.227 58.200 0.008 0.000 0.920 61 S CB 2.411 65.615 63.200 0.006 0.000 1.111 61 S HN 0.123 nan 8.310 nan 0.000 0.493 62 E N 0.376 120.581 120.200 0.008 0.000 2.392 62 E HA 0.354 4.705 4.350 0.001 0.000 0.264 62 E C -1.062 175.543 176.600 0.008 0.000 1.024 62 E CA -0.272 56.133 56.400 0.009 0.000 0.903 62 E CB 0.396 30.101 29.700 0.008 0.000 0.963 62 E HN 0.584 nan 8.360 nan 0.000 0.432 63 I N 3.153 123.728 120.570 0.010 0.000 2.436 63 I HA 0.121 4.291 4.170 0.001 0.000 0.289 63 I C -0.046 176.076 176.117 0.008 0.000 1.010 63 I CA -0.687 60.618 61.300 0.008 0.000 1.098 63 I CB 1.947 39.953 38.000 0.010 0.000 1.266 63 I HN 0.387 nan 8.210 nan 0.000 0.434 64 S N 5.802 121.505 115.700 0.006 0.000 2.548 64 S HA 0.411 4.881 4.470 0.001 0.000 0.277 64 S C 0.503 175.107 174.600 0.006 0.000 1.315 64 S CA -0.272 57.931 58.200 0.006 0.000 1.050 64 S CB 0.494 63.696 63.200 0.004 0.000 0.918 64 S HN 0.572 nan 8.310 nan 0.000 0.497 65 L N 4.783 126.010 121.223 0.007 0.000 2.857 65 L HA 0.302 4.643 4.340 0.001 0.000 0.249 65 L C 2.046 178.920 176.870 0.006 0.000 1.172 65 L CA -0.143 54.701 54.840 0.008 0.000 0.980 65 L CB -0.092 41.975 42.059 0.012 0.000 1.299 65 L HN 0.693 nan 8.230 nan 0.000 0.535 66 K N 1.020 121.423 120.400 0.005 0.000 2.032 66 K HA -0.130 4.190 4.320 0.001 0.000 0.209 66 K C 0.988 177.590 176.600 0.002 0.000 1.048 66 K CA 1.413 57.702 56.287 0.003 0.000 0.927 66 K CB 0.222 32.724 32.500 0.002 0.000 0.712 66 K HN 0.306 nan 8.250 nan 0.000 0.441 67 N N 0.616 119.316 118.700 0.001 0.000 2.295 67 N HA 0.061 4.801 4.740 0.001 0.000 0.221 67 N C -0.863 174.647 175.510 -0.000 0.000 1.129 67 N CA 0.107 53.157 53.050 -0.001 0.000 0.836 67 N CB 1.046 39.532 38.487 -0.002 0.000 1.040 67 N HN -0.002 nan 8.380 nan 0.000 0.494 68 S N 0.180 115.881 115.700 0.003 0.000 2.648 68 S HA 0.729 5.200 4.470 0.001 0.000 0.305 68 S C -0.026 174.580 174.600 0.010 0.000 1.094 68 S CA -0.730 57.472 58.200 0.004 0.000 0.983 68 S CB 2.057 65.260 63.200 0.005 0.000 1.101 68 S HN 0.421 nan 8.310 nan 0.000 0.514 69 c N 0.278 118.887 118.600 0.016 0.000 3.173 69 c HA 0.689 5.259 4.570 0.001 0.000 0.310 69 c C -0.925 173.195 174.090 0.050 0.000 1.306 69 c CA -1.251 55.096 56.329 0.031 0.000 1.426 69 c CB -0.592 41.937 42.510 0.031 0.000 1.800 69 c HN 0.809 nan 8.230 nan 0.000 0.470 70 L N 2.088 123.364 121.223 0.088 0.000 2.331 70 L HA 0.656 4.996 4.340 0.001 0.000 0.278 70 L C -0.268 176.750 176.870 0.247 0.000 1.106 70 L CA -0.025 54.905 54.840 0.150 0.000 0.824 70 L CB 1.153 43.343 42.059 0.218 0.000 1.142 70 L HN 0.664 nan 8.230 nan 0.000 0.443 71 V N 2.197 122.169 119.914 0.096 0.000 2.656 71 V HA 0.679 4.800 4.120 0.001 0.000 0.307 71 V C 0.048 175.911 176.094 -0.386 0.000 1.051 71 V CA -0.746 61.544 62.300 -0.018 0.000 0.893 71 V CB 1.731 33.525 31.823 -0.048 0.000 0.999 71 V HN 0.850 nan 8.190 nan 0.000 0.426 72 A N 3.518 125.896 122.820 -0.738 0.000 2.312 72 A HA 0.853 5.173 4.320 0.001 0.000 0.328 72 A C -0.523 176.950 177.584 -0.184 0.000 1.158 72 A CA -0.468 51.114 52.037 -0.759 0.000 0.821 72 A CB 1.492 19.742 19.000 -1.250 0.000 1.170 72 A HN 0.850 nan 8.150 nan 0.000 0.490 73 Q N 0.493 120.248 119.800 -0.076 0.000 2.379 73 Q HA 0.548 4.888 4.340 0.001 0.000 0.278 73 Q C -0.510 175.564 176.000 0.122 0.000 1.068 73 Q CA -0.540 55.258 55.803 -0.008 0.000 0.816 73 Q CB 2.069 30.751 28.738 -0.095 0.000 1.387 73 Q HN 0.986 nan 8.270 nan 0.000 0.413 74 S N 0.878 116.682 115.700 0.174 0.000 2.730 74 S HA 0.617 5.088 4.470 0.001 0.000 0.284 74 S C 0.981 175.617 174.600 0.060 0.000 1.153 74 S CA -0.004 58.296 58.200 0.167 0.000 0.995 74 S CB 1.334 64.680 63.200 0.243 0.000 1.058 74 S HN 0.801 nan 8.310 nan 0.000 0.552 75 A N 0.883 123.736 122.820 0.056 0.000 1.948 75 A HA 0.085 4.405 4.320 0.001 0.000 0.220 75 A C 2.225 179.816 177.584 0.012 0.000 1.177 75 A CA 1.888 53.941 52.037 0.027 0.000 0.636 75 A CB -1.635 17.383 19.000 0.031 0.000 0.815 75 A HN 1.420 nan 8.150 nan 0.000 0.449 76 A N -2.036 120.795 122.820 0.019 0.000 2.209 76 A HA 0.378 4.699 4.320 0.001 0.000 0.212 76 A C 1.859 179.429 177.584 -0.025 0.000 1.158 76 A CA 1.315 53.353 52.037 0.002 0.000 0.742 76 A CB -0.932 18.075 19.000 0.011 0.000 0.790 76 A HN 1.959 nan 8.150 nan 0.000 0.472 77 G N -1.422 107.356 108.800 -0.038 0.000 2.141 77 G HA2 -0.265 3.696 3.960 0.001 0.000 0.231 77 G HA3 -0.265 3.696 3.960 0.001 0.000 0.231 77 G C 0.126 174.948 174.900 -0.130 0.000 0.984 77 G CA 0.307 45.364 45.100 -0.071 0.000 0.660 77 G HN 0.788 nan 8.290 nan 0.000 0.525 78 Q N 1.118 120.819 119.800 -0.164 0.000 2.304 78 Q HA 0.544 4.885 4.340 0.001 0.000 0.260 78 Q C 0.723 176.364 176.000 -0.598 0.000 0.965 78 Q CA 0.358 55.959 55.803 -0.337 0.000 0.898 78 Q CB 0.567 29.111 28.738 -0.323 0.000 1.196 78 Q HN 0.704 nan 8.270 nan 0.000 0.402 79 S N 2.854 118.181 115.700 -0.622 0.000 2.593 79 S HA 0.693 5.163 4.470 0.001 0.000 0.297 79 S C -0.879 173.201 174.600 -0.866 0.000 1.112 79 S CA -0.728 57.112 58.200 -0.600 0.000 1.043 79 S CB 0.853 63.890 63.200 -0.271 0.000 1.054 79 S HN 0.430 nan 8.310 nan 0.000 0.516 80 F N 0.958 120.880 119.950 -0.047 0.000 2.520 80 F HA 0.539 5.066 4.527 0.000 0.000 0.322 80 F C 0.620 176.500 175.800 0.134 0.000 1.103 80 F CA -1.090 56.923 58.000 0.022 0.000 0.926 80 F CB 1.816 40.832 39.000 0.027 0.000 1.154 80 F HN 0.757 nan 8.300 nan 0.000 0.453 81 R N 1.960 122.615 120.500 0.259 0.000 2.594 81 R HA 0.485 4.826 4.340 0.001 0.000 0.272 81 R C -0.910 175.543 176.300 0.255 0.000 1.074 81 R CA -0.721 55.491 56.100 0.187 0.000 1.105 81 R CB 0.644 30.965 30.300 0.036 0.000 1.008 81 R HN 0.631 nan 8.270 nan 0.000 0.472 82 L N 2.917 124.223 121.223 0.138 0.000 2.325 82 L HA 0.120 4.460 4.340 0.001 0.000 0.284 82 L C 0.257 177.040 176.870 -0.145 0.000 1.089 82 L CA 0.419 55.167 54.840 -0.152 0.000 0.836 82 L CB 0.890 42.849 42.059 -0.166 0.000 1.184 82 L HN 0.900 nan 8.230 nan 0.000 0.444 83 D N 1.694 121.993 120.400 -0.169 0.000 2.149 83 D HA 0.015 4.656 4.640 0.001 0.000 0.206 83 D C 0.193 176.447 176.300 -0.078 0.000 0.967 83 D CA 1.434 55.369 54.000 -0.109 0.000 0.848 83 D CB 0.440 41.211 40.800 -0.048 0.000 0.998 83 D HN 0.672 nan 8.370 nan 0.000 0.474 84 T N -2.725 111.768 114.554 -0.102 0.000 2.883 84 T HA 0.618 4.969 4.350 0.001 0.000 0.301 84 T C -1.174 173.458 174.700 -0.113 0.000 1.158 84 T CA -0.922 61.135 62.100 -0.072 0.000 1.007 84 T CB 1.931 70.787 68.868 -0.019 0.000 1.186 84 T HN -0.080 nan 8.240 nan 0.000 0.499 85 V N 0.654 120.524 119.914 -0.073 0.000 2.969 85 V HA 0.433 4.554 4.120 0.001 0.000 0.304 85 V C -1.533 174.545 176.094 -0.026 0.000 1.192 85 V CA -0.820 61.440 62.300 -0.066 0.000 0.962 85 V CB 2.201 33.976 31.823 -0.080 0.000 1.045 85 V HN 1.107 nan 8.190 nan 0.000 0.428 86 D N 3.176 123.570 120.400 -0.009 0.000 2.423 86 D HA 0.102 4.743 4.640 0.001 0.000 0.238 86 D C 1.051 177.353 176.300 0.003 0.000 1.142 86 D CA 0.503 54.504 54.000 0.003 0.000 0.884 86 D CB 1.413 42.221 40.800 0.014 0.000 1.199 86 D HN 0.790 nan 8.370 nan 0.000 0.438 87 E N 1.171 121.374 120.200 0.004 0.000 2.130 87 E HA -0.261 4.089 4.350 0.001 0.000 0.196 87 E C 0.902 177.507 176.600 0.009 0.000 0.998 87 E CA 1.293 57.696 56.400 0.005 0.000 0.806 87 E CB 0.232 29.935 29.700 0.005 0.000 0.738 87 E HN 0.342 nan 8.360 nan 0.000 0.459 88 E N 0.293 120.500 120.200 0.012 0.000 2.171 88 E HA -0.166 4.185 4.350 0.001 0.000 0.197 88 E C 1.851 178.463 176.600 0.020 0.000 0.997 88 E CA 0.929 57.339 56.400 0.016 0.000 0.810 88 E CB -0.082 29.629 29.700 0.019 0.000 0.738 88 E HN 0.354 nan 8.360 nan 0.000 0.467 89 L N 0.264 121.500 121.223 0.021 0.000 2.554 89 L HA 0.017 4.358 4.340 0.001 0.000 0.226 89 L C 1.751 178.633 176.870 0.019 0.000 1.137 89 L CA 1.056 55.911 54.840 0.026 0.000 0.863 89 L CB -0.293 41.784 42.059 0.031 0.000 0.985 89 L HN 0.191 nan 8.230 nan 0.000 0.451 90 T N -2.843 111.718 114.554 0.012 0.000 3.188 90 T HA 0.346 4.696 4.350 0.001 0.000 0.250 90 T C 0.846 175.552 174.700 0.010 0.000 1.077 90 T CA -0.086 62.019 62.100 0.009 0.000 0.967 90 T CB -0.127 68.743 68.868 0.003 0.000 1.006 90 T HN 0.159 nan 8.240 nan 0.000 0.552 91 A N 1.590 124.418 122.820 0.013 0.000 2.565 91 A HA 0.191 4.512 4.320 0.001 0.000 0.237 91 A C 1.195 178.786 177.584 0.011 0.000 1.053 91 A CA -0.165 51.880 52.037 0.012 0.000 0.755 91 A CB 0.040 19.049 19.000 0.015 0.000 0.980 91 A HN 0.377 nan 8.150 nan 0.000 0.506 92 D N 0.054 120.460 120.400 0.009 0.000 2.178 92 D HA 0.009 4.649 4.640 0.001 0.000 0.202 92 D C 1.161 177.466 176.300 0.008 0.000 0.974 92 D CA 2.171 56.176 54.000 0.007 0.000 0.841 92 D CB -0.005 40.798 40.800 0.006 0.000 0.953 92 D HN 0.825 nan 8.370 nan 0.000 0.478 93 T N -2.590 111.970 114.554 0.010 0.000 2.843 93 T HA 0.573 4.923 4.350 0.001 0.000 0.302 93 T C -1.286 173.422 174.700 0.014 0.000 1.232 93 T CA -0.989 61.118 62.100 0.011 0.000 1.009 93 T CB 1.866 70.740 68.868 0.009 0.000 1.254 93 T HN -0.143 nan 8.240 nan 0.000 0.504 94 L N 1.735 122.967 121.223 0.015 0.000 2.349 94 L HA 0.573 4.914 4.340 0.001 0.000 0.278 94 L C -0.172 176.708 176.870 0.016 0.000 0.996 94 L CA -0.632 54.219 54.840 0.018 0.000 0.825 94 L CB 1.716 43.789 42.059 0.024 0.000 1.243 94 L HN 0.642 nan 8.230 nan 0.000 0.412 95 K N 4.923 125.332 120.400 0.015 0.000 2.319 95 K HA 0.297 4.617 4.320 0.001 0.000 0.265 95 K C -2.366 174.243 176.600 0.015 0.000 1.000 95 K CA -1.591 54.704 56.287 0.013 0.000 0.943 95 K CB 0.172 32.678 32.500 0.011 0.000 0.950 95 K HN 0.343 nan 8.250 nan 0.000 0.485 96 P HA -0.059 nan 4.420 nan 0.000 0.264 96 P C 0.649 177.959 177.300 0.017 0.000 1.193 96 P CA 0.652 63.762 63.100 0.015 0.000 0.763 96 P CB 0.298 32.005 31.700 0.012 0.000 0.810 97 G N 1.692 110.505 108.800 0.021 0.000 2.212 97 G HA2 -0.211 3.749 3.960 0.001 0.000 0.266 97 G HA3 -0.211 3.749 3.960 0.001 0.000 0.266 97 G C 0.390 175.302 174.900 0.020 0.000 0.978 97 G CA 0.240 45.352 45.100 0.021 0.000 0.632 97 G HN 0.907 nan 8.290 nan 0.000 0.537 98 A N -0.279 122.554 122.820 0.022 0.000 2.279 98 A HA 0.914 5.234 4.320 0.001 0.000 0.303 98 A C 0.540 178.140 177.584 0.028 0.000 1.108 98 A CA 0.826 52.875 52.037 0.020 0.000 0.830 98 A CB 1.190 20.200 19.000 0.017 0.000 1.106 98 A HN 1.999 nan 8.150 nan 0.000 0.493 99 S N -0.520 115.194 115.700 0.022 0.000 2.569 99 S HA 0.786 5.257 4.470 0.001 0.000 0.280 99 S C -0.595 174.020 174.600 0.025 0.000 1.111 99 S CA 0.010 58.228 58.200 0.030 0.000 0.887 99 S CB 1.173 64.385 63.200 0.020 0.000 1.095 99 S HN 2.100 nan 8.310 nan 0.000 0.476 100 V N -1.182 118.752 119.914 0.035 0.000 3.040 100 V HA 0.943 5.063 4.120 0.001 0.000 0.312 100 V C -0.868 175.250 176.094 0.041 0.000 1.115 100 V CA -0.667 61.652 62.300 0.032 0.000 0.998 100 V CB 1.425 33.267 31.823 0.031 0.000 1.042 100 V HN 1.266 nan 8.190 nan 0.000 0.433 101 E N 0.555 120.777 120.200 0.037 0.000 2.392 101 E HA 0.758 5.109 4.350 0.001 0.000 0.279 101 E C -0.635 175.992 176.600 0.044 0.000 0.964 101 E CA -0.045 56.383 56.400 0.046 0.000 0.777 101 E CB 2.250 31.972 29.700 0.035 0.000 1.249 101 E HN 1.584 nan 8.360 nan 0.000 0.449 102 G N 1.940 110.774 108.800 0.056 0.000 2.342 102 G HA2 0.225 4.186 3.960 0.001 0.000 0.297 102 G HA3 0.225 4.186 3.960 0.001 0.000 0.297 102 G C -1.648 173.295 174.900 0.071 0.000 1.313 102 G CA -0.730 44.401 45.100 0.051 0.000 0.830 102 G HN 0.464 nan 8.290 nan 0.000 0.506 103 D N 0.299 120.736 120.400 0.061 0.000 2.225 103 D HA 0.624 5.264 4.640 0.001 0.000 0.249 103 D C 0.047 176.380 176.300 0.054 0.000 1.052 103 D CA 0.287 54.334 54.000 0.078 0.000 0.909 103 D CB 1.974 42.810 40.800 0.060 0.000 1.186 103 D HN 0.740 nan 8.370 nan 0.000 0.431 104 A N 1.941 124.811 122.820 0.082 0.000 2.398 104 A HA 0.636 4.956 4.320 0.001 0.000 0.301 104 A C -0.845 176.699 177.584 -0.068 0.000 1.041 104 A CA -0.660 51.342 52.037 -0.058 0.000 0.711 104 A CB 1.022 19.988 19.000 -0.056 0.000 1.240 104 A HN 0.500 nan 8.150 nan 0.000 0.420 105 I N 2.258 122.680 120.570 -0.248 0.000 2.418 105 I HA 0.476 4.646 4.170 0.001 0.000 0.287 105 I C -1.150 174.800 176.117 -0.278 0.000 1.008 105 I CA -0.287 60.958 61.300 -0.093 0.000 1.104 105 I CB 1.521 39.530 38.000 0.015 0.000 1.264 105 I HN 0.582 nan 8.210 nan 0.000 0.438 106 F N 4.141 124.206 119.950 0.190 0.000 2.497 106 F HA 0.840 5.368 4.527 0.001 0.000 0.331 106 F C 0.473 176.333 175.800 0.101 0.000 1.060 106 F CA -0.629 57.459 58.000 0.147 0.000 0.989 106 F CB 1.658 40.777 39.000 0.199 0.000 1.245 106 F HN 0.409 nan 8.300 nan 0.000 0.486 107 A N 0.679 123.649 122.820 0.250 0.000 2.539 107 A HA 0.851 5.171 4.320 0.001 0.000 0.296 107 A C -1.094 176.562 177.584 0.120 0.000 1.073 107 A CA -0.518 51.590 52.037 0.119 0.000 0.700 107 A CB 1.622 20.549 19.000 -0.123 0.000 1.296 107 A HN 0.875 nan 8.150 nan 0.000 0.405 108 S N 0.092 115.838 115.700 0.077 0.000 2.579 108 S HA 0.560 5.031 4.470 0.001 0.000 0.272 108 S C -0.074 174.596 174.600 0.118 0.000 1.141 108 S CA -0.463 57.806 58.200 0.114 0.000 0.843 108 S CB 1.479 64.732 63.200 0.088 0.000 1.122 108 S HN 0.559 nan 8.310 nan 0.000 0.468 109 E N 1.049 121.323 120.200 0.123 0.000 2.107 109 E HA 0.013 4.363 4.350 0.001 0.000 0.191 109 E C 0.549 177.217 176.600 0.113 0.000 0.982 109 E CA 1.709 58.200 56.400 0.152 0.000 0.809 109 E CB -0.092 29.680 29.700 0.121 0.000 0.756 109 E HN 0.826 nan 8.360 nan 0.000 0.459 110 D N -0.723 119.717 120.400 0.066 0.000 2.541 110 D HA 0.048 4.688 4.640 0.001 0.000 0.276 110 D C 0.198 176.465 176.300 -0.055 0.000 1.190 110 D CA -0.439 53.581 54.000 0.033 0.000 1.095 110 D CB -0.106 40.723 40.800 0.047 0.000 1.173 110 D HN -0.321 nan 8.370 nan 0.000 0.604 111 D N -1.317 119.056 120.400 -0.045 0.000 2.340 111 D HA 0.218 4.858 4.640 0.001 0.000 0.220 111 D C 1.579 177.757 176.300 -0.203 0.000 1.039 111 D CA 0.378 54.303 54.000 -0.125 0.000 0.866 111 D CB -0.131 40.740 40.800 0.118 0.000 0.913 111 D HN 0.452 nan 8.370 nan 0.000 0.523 112 A N 0.243 122.993 122.820 -0.118 0.000 1.972 112 A HA -0.140 4.180 4.320 0.001 0.000 0.219 112 A C 2.256 179.580 177.584 -0.433 0.000 1.169 112 A CA 0.846 52.853 52.037 -0.049 0.000 0.635 112 A CB -0.603 18.540 19.000 0.239 0.000 0.810 112 A HN 0.231 nan 8.150 nan 0.000 0.446 113 V N -1.000 118.427 119.914 -0.813 0.000 2.720 113 V HA -0.220 3.900 4.120 0.001 0.000 0.256 113 V C 2.091 177.847 176.094 -0.562 0.000 1.082 113 V CA 1.714 63.288 62.300 -1.210 0.000 1.101 113 V CB -0.908 30.436 31.823 -0.798 0.000 0.693 113 V HN 0.675 nan 8.190 nan 0.000 0.479 114 Y N 0.815 120.972 120.300 -0.238 0.000 2.421 114 Y HA 0.097 4.648 4.550 0.001 0.000 0.292 114 Y C 2.418 178.262 175.900 -0.093 0.000 1.136 114 Y CA 0.663 58.685 58.100 -0.130 0.000 1.255 114 Y CB -1.130 37.282 38.460 -0.079 0.000 0.991 114 Y HN 0.341 nan 8.280 nan 0.000 0.552 115 G N -0.532 108.286 108.800 0.030 0.000 2.985 115 G HA2 0.243 4.204 3.960 0.001 0.000 0.209 115 G HA3 0.243 4.204 3.960 0.001 0.000 0.209 115 G C 0.559 175.506 174.900 0.079 0.000 1.165 115 G CA 0.238 45.376 45.100 0.062 0.000 0.776 115 G HN 0.363 nan 8.290 nan 0.000 0.541 116 A N 0.909 123.736 122.820 0.012 0.000 2.492 116 A HA 0.490 4.811 4.320 0.001 0.000 0.254 116 A C 1.254 178.954 177.584 0.193 0.000 1.091 116 A CA 0.637 52.750 52.037 0.126 0.000 0.768 116 A CB 0.288 19.332 19.000 0.073 0.000 1.028 116 A HN 0.755 nan 8.150 nan 0.000 0.498 117 S N 1.237 117.019 115.700 0.138 0.000 2.900 117 S HA 0.460 4.930 4.470 0.001 0.000 0.253 117 S C -0.397 174.238 174.600 0.059 0.000 1.029 117 S CA -0.164 58.110 58.200 0.123 0.000 1.096 117 S CB -0.257 62.995 63.200 0.086 0.000 1.067 117 S HN 1.005 nan 8.310 nan 0.000 0.610 118 L N 1.324 122.532 121.223 -0.025 0.000 2.526 118 L HA 0.705 5.046 4.340 0.001 0.000 0.263 118 L C -1.763 174.940 176.870 -0.278 0.000 0.943 118 L CA -0.497 54.277 54.840 -0.111 0.000 0.859 118 L CB 2.176 44.187 42.059 -0.080 0.000 1.313 118 L HN 0.059 nan 8.230 nan 0.000 0.406 119 V N 5.276 124.999 119.914 -0.317 0.000 2.417 119 V HA 0.782 4.902 4.120 0.001 0.000 0.291 119 V C -0.237 175.736 176.094 -0.202 0.000 1.024 119 V CA -0.505 61.566 62.300 -0.381 0.000 0.861 119 V CB 1.608 33.163 31.823 -0.448 0.000 0.985 119 V HN 0.910 nan 8.190 nan 0.000 0.436 120 R N 4.146 124.547 120.500 -0.165 0.000 2.831 120 R HA 0.794 5.134 4.340 0.001 0.000 0.266 120 R C -1.691 174.572 176.300 -0.061 0.000 1.051 120 R CA -1.066 54.972 56.100 -0.103 0.000 0.943 120 R CB 1.680 31.920 30.300 -0.100 0.000 1.228 120 R HN 0.440 nan 8.270 nan 0.000 0.467 121 L N 0.644 121.841 121.223 -0.044 0.000 2.357 121 L HA 0.558 4.899 4.340 0.001 0.000 0.273 121 L C -0.046 176.809 176.870 -0.026 0.000 1.080 121 L CA -0.538 54.289 54.840 -0.021 0.000 0.803 121 L CB 1.809 43.859 42.059 -0.015 0.000 1.174 121 L HN 0.777 nan 8.230 nan 0.000 0.443 122 S N -0.406 115.285 115.700 -0.014 0.000 2.579 122 S HA 0.323 4.794 4.470 0.001 0.000 0.272 122 S C -0.609 173.985 174.600 -0.010 0.000 1.141 122 S CA -0.694 57.495 58.200 -0.018 0.000 0.843 122 S CB 1.591 64.778 63.200 -0.022 0.000 1.122 122 S HN 0.736 nan 8.310 nan 0.000 0.468 123 D N 1.292 121.684 120.400 -0.014 0.000 2.402 123 D HA 0.123 4.763 4.640 0.001 0.000 0.216 123 D C -0.019 176.274 176.300 -0.012 0.000 1.128 123 D CA -0.217 53.777 54.000 -0.010 0.000 0.833 123 D CB -0.022 40.771 40.800 -0.011 0.000 0.971 123 D HN 0.363 nan 8.370 nan 0.000 0.503 124 R N 0.417 120.908 120.500 -0.015 0.000 2.522 124 R HA 0.463 4.804 4.340 0.001 0.000 0.290 124 R C -0.727 175.565 176.300 -0.013 0.000 1.216 124 R CA -0.370 55.720 56.100 -0.017 0.000 1.250 124 R CB 0.629 30.913 30.300 -0.025 0.000 1.143 124 R HN 0.117 nan 8.270 nan 0.000 0.553 125 c N 0.000 118.595 118.600 -0.009 0.000 2.653 125 c HA 0.000 4.570 4.570 0.001 0.000 0.325 125 c CA 0.000 56.327 56.329 -0.004 0.000 1.963 125 c CB 0.000 42.510 42.510 0.001 0.000 2.134 125 c HN 0.000 nan 8.230 nan 0.000 0.568