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 1d6o_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.514 174.900 -0.643 0.000 0.946 1 G CA 0.000 44.408 45.100 -1.154 0.000 0.502 2 V N 0.617 120.322 119.914 -0.347 0.000 2.588 2 V HA 0.769 4.889 4.120 -0.000 0.000 0.304 2 V C -0.861 175.212 176.094 -0.035 0.000 1.042 2 V CA -0.503 61.747 62.300 -0.084 0.000 0.877 2 V CB 1.546 33.400 31.823 0.052 0.000 0.996 2 V HN 0.860 nan 8.190 nan 0.000 0.425 3 Q N 4.641 124.441 119.800 -0.000 0.000 2.307 3 Q HA 0.639 4.979 4.340 -0.000 0.000 0.262 3 Q C -1.756 174.264 176.000 0.033 0.000 0.961 3 Q CA -0.614 55.195 55.803 0.011 0.000 0.882 3 Q CB 2.051 30.795 28.738 0.010 0.000 1.264 3 Q HN 0.705 nan 8.270 nan 0.000 0.446 4 V N 4.370 124.302 119.914 0.031 0.000 2.347 4 V HA 0.356 4.476 4.120 -0.000 0.000 0.280 4 V C -0.628 175.485 176.094 0.032 0.000 1.021 4 V CA -0.566 61.755 62.300 0.034 0.000 0.847 4 V CB 1.389 33.235 31.823 0.037 0.000 0.990 4 V HN 0.785 nan 8.190 nan 0.000 0.444 5 E N 2.533 122.752 120.200 0.032 0.000 2.165 5 E HA 0.404 4.754 4.350 -0.000 0.000 0.266 5 E C -0.546 176.069 176.600 0.024 0.000 0.889 5 E CA -0.642 55.774 56.400 0.027 0.000 0.756 5 E CB 1.850 31.566 29.700 0.027 0.000 1.131 5 E HN 0.627 nan 8.360 nan 0.000 0.411 6 T N 3.244 117.811 114.554 0.022 0.000 2.888 6 T HA 0.123 4.473 4.350 -0.000 0.000 0.301 6 T C 1.124 175.832 174.700 0.013 0.000 1.001 6 T CA 0.247 62.357 62.100 0.016 0.000 1.147 6 T CB 0.508 69.385 68.868 0.016 0.000 0.931 6 T HN 0.430 nan 8.240 nan 0.000 0.541 7 I N 1.082 121.658 120.570 0.010 0.000 3.445 7 I HA 0.152 4.321 4.170 -0.000 0.000 0.288 7 I C 1.091 177.211 176.117 0.004 0.000 1.198 7 I CA 0.285 61.590 61.300 0.009 0.000 1.417 7 I CB 0.642 38.648 38.000 0.010 0.000 1.205 7 I HN 0.499 nan 8.210 nan 0.000 0.448 8 S N 1.156 116.857 115.700 0.001 0.000 2.566 8 S HA 0.390 4.860 4.470 -0.000 0.000 0.273 8 S C -2.728 171.866 174.600 -0.009 0.000 1.157 8 S CA -1.256 56.943 58.200 -0.003 0.000 0.938 8 S CB 1.658 64.856 63.200 -0.003 0.000 1.087 8 S HN -0.152 nan 8.310 nan 0.000 0.474 9 P HA 0.285 nan 4.420 nan 0.000 0.269 9 P C 0.352 177.630 177.300 -0.037 0.000 1.209 9 P CA 0.028 63.116 63.100 -0.020 0.000 0.776 9 P CB 0.570 32.263 31.700 -0.013 0.000 0.876 10 G N 1.665 110.427 108.800 -0.063 0.000 2.695 10 G HA2 0.166 4.126 3.960 -0.000 0.000 0.213 10 G HA3 0.166 4.126 3.960 -0.000 0.000 0.213 10 G C 0.482 175.326 174.900 -0.092 0.000 1.406 10 G CA -0.218 44.827 45.100 -0.092 0.000 1.049 10 G HN 0.528 nan 8.290 nan 0.000 0.573 11 D N -1.693 118.634 120.400 -0.122 0.000 2.349 11 D HA 0.131 4.771 4.640 -0.000 0.000 0.224 11 D C 1.687 177.929 176.300 -0.097 0.000 1.029 11 D CA 0.859 54.801 54.000 -0.095 0.000 0.879 11 D CB -0.443 40.303 40.800 -0.089 0.000 0.906 11 D HN 1.064 nan 8.370 nan 0.000 0.528 12 G N 0.861 109.567 108.800 -0.156 0.000 2.180 12 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.263 12 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.263 12 G C 1.119 176.013 174.900 -0.009 0.000 0.989 12 G CA 0.816 45.861 45.100 -0.092 0.000 0.692 12 G HN 0.522 nan 8.290 nan 0.000 0.526 13 R N -1.708 118.719 120.500 -0.122 0.000 2.551 13 R HA 0.139 4.479 4.340 -0.000 0.000 0.202 13 R C 0.194 176.522 176.300 0.046 0.000 0.861 13 R CA 0.617 56.755 56.100 0.064 0.000 1.018 13 R CB 0.321 30.642 30.300 0.036 0.000 1.435 13 R HN 0.240 nan 8.270 nan 0.000 0.659 14 T N 2.504 116.953 114.554 -0.176 0.000 2.794 14 T HA 0.388 4.738 4.350 -0.000 0.000 0.304 14 T C -0.742 173.797 174.700 -0.269 0.000 0.973 14 T CA -0.006 62.025 62.100 -0.116 0.000 0.972 14 T CB 0.004 68.813 68.868 -0.099 0.000 0.952 14 T HN -0.096 nan 8.240 nan 0.000 0.509 15 F N 3.451 123.393 119.950 -0.014 0.000 2.450 15 F HA 0.451 4.978 4.527 -0.000 0.000 0.332 15 F C -2.038 173.751 175.800 -0.019 0.000 1.093 15 F CA -2.926 55.066 58.000 -0.013 0.000 1.003 15 F CB 1.000 39.997 39.000 -0.005 0.000 1.151 15 F HN 0.287 nan 8.300 nan 0.000 0.474 16 P HA 0.100 nan 4.420 nan 0.000 0.268 16 P C -0.949 176.395 177.300 0.073 0.000 1.204 16 P CA -0.226 62.909 63.100 0.058 0.000 0.768 16 P CB 0.577 32.294 31.700 0.028 0.000 0.842 17 K N 2.624 123.046 120.400 0.036 0.000 2.221 17 K HA 0.409 4.729 4.320 -0.000 0.000 0.243 17 K C 0.218 176.828 176.600 0.018 0.000 0.968 17 K CA -0.946 55.360 56.287 0.031 0.000 0.846 17 K CB 1.095 33.609 32.500 0.024 0.000 1.141 17 K HN 0.284 nan 8.250 nan 0.000 0.434 18 R N 0.193 120.707 120.500 0.022 0.000 2.537 18 R HA 0.076 4.416 4.340 -0.000 0.000 0.281 18 R C 1.047 177.352 176.300 0.008 0.000 0.988 18 R CA 1.215 57.328 56.100 0.021 0.000 1.077 18 R CB -0.670 29.642 30.300 0.021 0.000 0.932 18 R HN 0.985 nan 8.270 nan 0.000 0.409 19 G N 1.873 110.676 108.800 0.004 0.000 2.213 19 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 19 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 19 G C 0.133 175.016 174.900 -0.029 0.000 0.991 19 G CA -0.159 44.936 45.100 -0.008 0.000 0.629 19 G HN 0.553 nan 8.290 nan 0.000 0.517 20 Q N 0.593 120.367 119.800 -0.042 0.000 2.306 20 Q HA 0.528 4.868 4.340 -0.000 0.000 0.241 20 Q C -0.389 175.529 176.000 -0.138 0.000 0.948 20 Q CA 0.140 55.898 55.803 -0.075 0.000 0.886 20 Q CB 1.012 29.709 28.738 -0.069 0.000 1.227 20 Q HN 0.169 nan 8.270 nan 0.000 0.457 21 T N 1.672 116.132 114.554 -0.157 0.000 2.744 21 T HA 0.238 4.588 4.350 -0.000 0.000 0.291 21 T C -0.501 174.020 174.700 -0.298 0.000 0.957 21 T CA -0.401 61.560 62.100 -0.231 0.000 1.002 21 T CB 0.081 68.851 68.868 -0.163 0.000 0.919 21 T HN 0.546 nan 8.240 nan 0.000 0.468 22 C N 4.212 123.195 119.300 -0.527 0.000 2.369 22 C HA 0.568 5.028 4.460 -0.000 0.000 0.358 22 C C 0.466 175.240 174.990 -0.359 0.000 1.274 22 C CA -0.924 57.791 59.018 -0.505 0.000 1.935 22 C CB -0.086 27.154 27.740 -0.833 0.000 2.431 22 C HN 0.621 nan 8.230 nan 0.000 0.545 23 V N 5.297 125.106 119.914 -0.176 0.000 2.357 23 V HA 0.619 4.739 4.120 -0.000 0.000 0.284 23 V C 0.099 176.190 176.094 -0.006 0.000 1.018 23 V CA -0.150 62.100 62.300 -0.083 0.000 0.841 23 V CB 1.065 32.838 31.823 -0.083 0.000 0.991 23 V HN 0.805 nan 8.190 nan 0.000 0.437 24 V N 1.655 121.639 119.914 0.116 0.000 3.102 24 V HA 0.710 4.830 4.120 -0.000 0.000 0.312 24 V C -1.063 175.158 176.094 0.211 0.000 1.135 24 V CA -0.702 61.704 62.300 0.176 0.000 1.022 24 V CB 2.493 34.469 31.823 0.255 0.000 1.056 24 V HN 0.753 nan 8.190 nan 0.000 0.436 25 H N 2.107 121.312 119.070 0.225 0.000 2.495 25 H HA 0.763 5.319 4.556 -0.000 0.000 0.348 25 H C -1.280 174.184 175.328 0.228 0.000 1.113 25 H CA -0.151 56.007 56.048 0.184 0.000 1.195 25 H CB 1.717 31.525 29.762 0.076 0.000 1.521 25 H HN 0.935 nan 8.280 nan 0.000 0.509 26 Y N -0.467 120.024 120.300 0.318 0.000 2.625 26 Y HA 0.628 5.178 4.550 -0.000 0.000 0.338 26 Y C -1.353 174.656 175.900 0.181 0.000 1.123 26 Y CA -0.885 57.358 58.100 0.239 0.000 1.046 26 Y CB 1.306 39.974 38.460 0.346 0.000 1.299 26 Y HN 0.363 nan 8.280 nan 0.000 0.464 27 T N 1.765 116.437 114.554 0.197 0.000 2.928 27 T HA 0.647 4.997 4.350 -0.000 0.000 0.296 27 T C -0.461 174.234 174.700 -0.008 0.000 1.000 27 T CA -0.482 61.604 62.100 -0.024 0.000 0.989 27 T CB 1.356 70.171 68.868 -0.088 0.000 1.005 27 T HN 1.125 nan 8.240 nan 0.000 0.442 28 G N 2.644 111.235 108.800 -0.349 0.000 2.379 28 G HA2 0.723 4.683 3.960 -0.000 0.000 0.327 28 G HA3 0.723 4.683 3.960 -0.000 0.000 0.327 28 G C -0.889 173.407 174.900 -1.006 0.000 1.145 28 G CA -0.637 43.807 45.100 -1.093 0.000 0.905 28 G HN 0.585 nan 8.290 nan 0.000 0.466 29 M N 1.074 120.349 119.600 -0.541 0.000 2.619 29 M HA 0.457 4.937 4.480 -0.000 0.000 0.297 29 M C -0.304 176.079 176.300 0.139 0.000 1.229 29 M CA -0.615 54.618 55.300 -0.112 0.000 0.860 29 M CB 2.563 35.107 32.600 -0.094 0.000 1.741 29 M HN 0.224 nan 8.290 nan 0.000 0.462 30 L N 0.538 121.870 121.223 0.182 0.000 2.468 30 L HA 0.279 4.619 4.340 -0.000 0.000 0.254 30 L C 1.427 178.337 176.870 0.068 0.000 1.171 30 L CA -0.241 54.672 54.840 0.122 0.000 0.809 30 L CB 0.365 42.472 42.059 0.080 0.000 1.155 30 L HN 0.822 nan 8.230 nan 0.000 0.473 31 E N 0.434 120.667 120.200 0.056 0.000 2.219 31 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 31 E C 0.908 177.527 176.600 0.032 0.000 0.998 31 E CA 1.732 58.159 56.400 0.045 0.000 0.818 31 E CB 0.145 29.871 29.700 0.044 0.000 0.741 31 E HN 0.786 nan 8.360 nan 0.000 0.477 32 D N -2.029 118.388 120.400 0.029 0.000 2.349 32 D HA 0.063 4.703 4.640 -0.000 0.000 0.224 32 D C 1.135 177.445 176.300 0.017 0.000 1.029 32 D CA 0.697 54.709 54.000 0.021 0.000 0.879 32 D CB 0.435 41.246 40.800 0.018 0.000 0.906 32 D HN 0.215 nan 8.370 nan 0.000 0.528 33 G N 0.159 108.970 108.800 0.018 0.000 2.176 33 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.232 33 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.232 33 G C 0.147 175.050 174.900 0.006 0.000 0.986 33 G CA -0.053 45.051 45.100 0.007 0.000 0.643 33 G HN 0.517 nan 8.290 nan 0.000 0.522 34 K N 1.186 121.600 120.400 0.024 0.000 2.312 34 K HA 0.339 4.659 4.320 -0.000 0.000 0.287 34 K C 0.605 177.232 176.600 0.045 0.000 1.062 34 K CA -0.519 55.786 56.287 0.030 0.000 0.934 34 K CB 0.330 32.854 32.500 0.041 0.000 1.027 34 K HN 0.220 nan 8.250 nan 0.000 0.478 35 K N 4.834 125.233 120.400 -0.002 0.000 2.368 35 K HA 0.017 4.337 4.320 -0.000 0.000 0.282 35 K C 0.268 176.872 176.600 0.007 0.000 1.035 35 K CA -0.097 56.151 56.287 -0.065 0.000 0.973 35 K CB 0.343 32.785 32.500 -0.096 0.000 0.957 35 K HN 0.629 nan 8.250 nan 0.000 0.474 36 F N 0.719 120.631 119.950 -0.065 0.000 2.752 36 F HA 0.417 4.944 4.527 -0.000 0.000 0.310 36 F C -0.287 175.493 175.800 -0.035 0.000 1.097 36 F CA -0.719 57.246 58.000 -0.058 0.000 1.238 36 F CB 0.617 39.569 39.000 -0.079 0.000 1.061 36 F HN 0.392 nan 8.300 nan 0.000 0.591 37 D N -0.119 120.023 120.400 -0.431 0.000 2.663 37 D HA 0.482 5.121 4.640 -0.000 0.000 0.233 37 D C -1.621 174.525 176.300 -0.257 0.000 1.240 37 D CA -0.217 53.663 54.000 -0.199 0.000 0.774 37 D CB 2.366 43.167 40.800 0.001 0.000 1.443 37 D HN 0.027 nan 8.370 nan 0.000 0.441 38 S N 0.425 115.969 115.700 -0.260 0.000 2.590 38 S HA 0.318 4.788 4.470 -0.000 0.000 0.286 38 S C 0.547 174.899 174.600 -0.413 0.000 1.147 38 S CA 0.141 58.076 58.200 -0.442 0.000 0.963 38 S CB 0.605 63.645 63.200 -0.268 0.000 1.124 38 S HN 0.464 nan 8.310 nan 0.000 0.458 39 S N 4.500 119.817 115.700 -0.638 0.000 2.428 39 S HA -0.012 4.457 4.470 -0.000 0.000 0.230 39 S C 1.640 176.252 174.600 0.019 0.000 1.014 39 S CA 0.344 58.445 58.200 -0.165 0.000 0.957 39 S CB -0.275 62.943 63.200 0.030 0.000 0.784 39 S HN 0.741 nan 8.310 nan 0.000 0.499 40 R N 1.275 121.685 120.500 -0.150 0.000 2.115 40 R HA -0.018 4.322 4.340 -0.000 0.000 0.230 40 R C 1.383 177.594 176.300 -0.148 0.000 1.111 40 R CA 1.532 57.462 56.100 -0.282 0.000 0.976 40 R CB -0.287 29.811 30.300 -0.336 0.000 0.870 40 R HN 0.450 nan 8.270 nan 0.000 0.445 41 D N -0.079 120.251 120.400 -0.116 0.000 2.224 41 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 41 D C 1.418 177.698 176.300 -0.033 0.000 0.965 41 D CA 1.004 54.960 54.000 -0.074 0.000 0.852 41 D CB 0.040 40.795 40.800 -0.075 0.000 0.947 41 D HN 0.197 nan 8.370 nan 0.000 0.494 42 R N 0.264 120.759 120.500 -0.010 0.000 2.317 42 R HA 0.055 4.395 4.340 -0.000 0.000 0.208 42 R C 0.272 176.608 176.300 0.061 0.000 0.914 42 R CA -0.037 56.081 56.100 0.030 0.000 1.060 42 R CB -0.140 30.189 30.300 0.048 0.000 1.015 42 R HN -0.046 nan 8.270 nan 0.000 0.498 43 N N 1.410 120.153 118.700 0.071 0.000 2.714 43 N HA -0.215 4.525 4.740 -0.000 0.000 0.252 43 N C -1.363 174.250 175.510 0.172 0.000 1.014 43 N CA 0.909 54.026 53.050 0.110 0.000 0.735 43 N CB -0.519 37.999 38.487 0.052 0.000 0.924 43 N HN 0.067 nan 8.380 nan 0.000 0.540 44 K N -0.052 120.490 120.400 0.238 0.000 2.619 44 K HA 0.527 4.847 4.320 -0.000 0.000 0.251 44 K C -2.911 173.735 176.600 0.078 0.000 0.987 44 K CA -1.808 54.563 56.287 0.140 0.000 0.844 44 K CB 1.497 34.064 32.500 0.111 0.000 1.237 44 K HN -0.097 nan 8.250 nan 0.000 0.447 45 P HA 0.103 nan 4.420 nan 0.000 0.269 45 P C -1.029 176.326 177.300 0.092 0.000 1.215 45 P CA -0.134 62.781 63.100 -0.308 0.000 0.780 45 P CB 0.281 31.807 31.700 -0.290 0.000 0.898 46 F N 2.444 122.453 119.950 0.099 0.000 2.421 46 F HA 0.426 4.953 4.527 -0.000 0.000 0.337 46 F C 0.053 175.994 175.800 0.236 0.000 1.105 46 F CA -0.504 57.648 58.000 0.253 0.000 1.049 46 F CB 1.168 40.474 39.000 0.509 0.000 1.139 46 F HN 0.073 nan 8.300 nan 0.000 0.479 47 K N 6.740 126.795 120.400 -0.575 0.000 2.259 47 K HA 0.547 4.867 4.320 -0.000 0.000 0.252 47 K C -1.636 174.640 176.600 -0.541 0.000 0.936 47 K CA -0.769 55.264 56.287 -0.423 0.000 0.810 47 K CB 2.449 34.793 32.500 -0.259 0.000 1.143 47 K HN 0.617 nan 8.250 nan 0.000 0.427 48 F N -0.847 118.898 119.950 -0.343 0.000 2.641 48 F HA 0.466 4.993 4.527 -0.000 0.000 0.308 48 F C -1.125 174.633 175.800 -0.069 0.000 1.105 48 F CA -1.324 56.554 58.000 -0.203 0.000 0.964 48 F CB 1.339 40.313 39.000 -0.043 0.000 1.294 48 F HN 0.369 nan 8.300 nan 0.000 0.442 49 M N 4.704 124.340 119.600 0.060 0.000 2.108 49 M HA 0.437 4.916 4.480 -0.000 0.000 0.354 49 M C -1.152 175.224 176.300 0.127 0.000 1.229 49 M CA -1.087 54.206 55.300 -0.012 0.000 1.081 49 M CB 0.966 33.569 32.600 0.005 0.000 1.606 49 M HN 0.830 nan 8.290 nan 0.000 0.467 50 L N 6.455 127.697 121.223 0.031 0.000 2.513 50 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 50 L C 0.950 177.888 176.870 0.113 0.000 1.187 50 L CA 1.868 56.801 54.840 0.155 0.000 0.895 50 L CB 0.493 42.594 42.059 0.070 0.000 1.147 50 L HN 0.988 nan 8.230 nan 0.000 0.483 51 G N 3.142 112.021 108.800 0.131 0.000 2.176 51 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 51 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 51 G C 0.879 175.812 174.900 0.055 0.000 0.986 51 G CA 0.211 45.355 45.100 0.072 0.000 0.643 51 G HN 0.536 nan 8.290 nan 0.000 0.522 52 K N 0.445 120.889 120.400 0.073 0.000 2.374 52 K HA 0.283 4.603 4.320 -0.000 0.000 0.196 52 K C 1.206 177.827 176.600 0.033 0.000 1.023 52 K CA 0.443 56.759 56.287 0.048 0.000 1.103 52 K CB 0.224 32.756 32.500 0.053 0.000 0.848 52 K HN 0.686 nan 8.250 nan 0.000 0.528 53 Q N 0.322 120.140 119.800 0.030 0.000 2.457 53 Q HA -0.216 4.124 4.340 -0.000 0.000 0.283 53 Q C 0.023 176.004 176.000 -0.032 0.000 1.234 53 Q CA 0.771 56.563 55.803 -0.017 0.000 0.877 53 Q CB -1.479 27.238 28.738 -0.035 0.000 1.250 53 Q HN 0.413 nan 8.270 nan 0.000 0.481 54 E N -0.604 119.597 120.200 0.001 0.000 2.435 54 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 54 E C 0.832 177.372 176.600 -0.100 0.000 1.029 54 E CA 0.960 57.360 56.400 0.000 0.000 0.865 54 E CB 0.461 30.213 29.700 0.087 0.000 0.833 54 E HN 0.415 nan 8.360 nan 0.000 0.510 55 V N -1.333 118.447 119.914 -0.223 0.000 3.141 55 V HA 0.427 4.547 4.120 -0.000 0.000 0.312 55 V C 0.213 176.056 176.094 -0.419 0.000 1.157 55 V CA -1.566 60.449 62.300 -0.475 0.000 1.041 55 V CB 1.398 32.738 31.823 -0.804 0.000 1.071 55 V HN 0.082 nan 8.190 nan 0.000 0.441 56 I N -1.176 119.050 120.570 -0.573 0.000 2.993 56 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 56 I C 1.717 177.690 176.117 -0.240 0.000 1.215 56 I CA -0.165 60.869 61.300 -0.442 0.000 1.393 56 I CB 0.276 37.953 38.000 -0.538 0.000 1.371 56 I HN 0.876 nan 8.210 nan 0.000 0.602 57 R N 3.361 123.741 120.500 -0.199 0.000 2.103 57 R HA -0.139 4.201 4.340 -0.000 0.000 0.242 57 R C 2.102 178.418 176.300 0.027 0.000 1.142 57 R CA 2.054 58.060 56.100 -0.156 0.000 0.960 57 R CB -0.816 29.259 30.300 -0.374 0.000 0.858 57 R HN 1.032 nan 8.270 nan 0.000 0.439 58 G N -0.472 108.425 108.800 0.161 0.000 2.450 58 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 58 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 58 G C 0.685 175.731 174.900 0.243 0.000 1.130 58 G CA 0.733 46.016 45.100 0.305 0.000 0.760 58 G HN 0.391 nan 8.290 nan 0.000 0.557 59 W N 0.762 121.970 121.300 -0.152 0.000 2.441 59 W HA 0.189 4.849 4.660 0.000 0.000 0.302 59 W C 2.593 179.073 176.519 -0.065 0.000 1.191 59 W CA 0.702 57.922 57.345 -0.209 0.000 1.327 59 W CB -0.289 28.887 29.460 -0.472 0.000 1.128 59 W HN 0.137 nan 8.180 nan 0.000 0.522 60 E N 0.323 120.632 120.200 0.181 0.000 2.097 60 E HA -0.237 4.112 4.350 -0.000 0.000 0.196 60 E C 1.750 178.442 176.600 0.154 0.000 1.000 60 E CA 1.814 58.316 56.400 0.170 0.000 0.804 60 E CB -0.310 29.437 29.700 0.078 0.000 0.740 60 E HN 0.507 nan 8.360 nan 0.000 0.454 61 E N -0.650 119.634 120.200 0.140 0.000 2.122 61 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 61 E C 2.099 178.774 176.600 0.124 0.000 0.977 61 E CA 0.621 57.105 56.400 0.140 0.000 0.820 61 E CB -0.026 29.790 29.700 0.193 0.000 0.770 61 E HN 0.244 nan 8.360 nan 0.000 0.462 62 G N 0.855 109.722 108.800 0.112 0.000 2.394 62 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.214 62 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.214 62 G C 1.699 176.623 174.900 0.041 0.000 1.176 62 G CA 0.359 45.495 45.100 0.060 0.000 0.786 62 G HN 0.088 nan 8.290 nan 0.000 0.533 63 V N 1.686 121.621 119.914 0.035 0.000 2.594 63 V HA -0.088 4.032 4.120 -0.000 0.000 0.253 63 V C 3.229 179.386 176.094 0.105 0.000 1.069 63 V CA 1.678 64.008 62.300 0.050 0.000 1.082 63 V CB -0.601 31.309 31.823 0.146 0.000 0.680 63 V HN 0.448 nan 8.190 nan 0.000 0.469 64 A N -0.716 122.183 122.820 0.132 0.000 2.125 64 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 64 A C 2.032 179.733 177.584 0.195 0.000 1.156 64 A CA 1.311 53.435 52.037 0.144 0.000 0.671 64 A CB -0.324 18.745 19.000 0.116 0.000 0.794 64 A HN 0.659 nan 8.150 nan 0.000 0.459 65 Q N -1.072 118.834 119.800 0.176 0.000 2.280 65 Q HA 0.309 4.649 4.340 -0.000 0.000 0.201 65 Q C -0.153 176.037 176.000 0.318 0.000 0.890 65 Q CA -0.132 55.808 55.803 0.228 0.000 0.947 65 Q CB 0.263 29.076 28.738 0.125 0.000 1.081 65 Q HN 0.639 nan 8.270 nan 0.000 0.502 66 M N 0.546 120.266 119.600 0.201 0.000 2.478 66 M HA 0.280 4.759 4.480 -0.000 0.000 0.327 66 M C -0.041 176.143 176.300 -0.193 0.000 1.187 66 M CA -0.573 54.747 55.300 0.032 0.000 1.022 66 M CB 1.885 34.475 32.600 -0.015 0.000 1.629 66 M HN -0.068 nan 8.290 nan 0.000 0.461 67 S N 0.580 116.033 115.700 -0.410 0.000 2.681 67 S HA 0.629 5.099 4.470 -0.000 0.000 0.299 67 S C -0.303 174.115 174.600 -0.304 0.000 1.113 67 S CA -1.070 56.748 58.200 -0.638 0.000 1.013 67 S CB 1.266 63.937 63.200 -0.881 0.000 1.076 67 S HN 0.461 nan 8.310 nan 0.000 0.534 68 V N 2.167 121.929 119.914 -0.253 0.000 2.557 68 V HA 0.405 4.525 4.120 -0.000 0.000 0.301 68 V C 1.685 177.708 176.094 -0.118 0.000 1.026 68 V CA 1.635 63.846 62.300 -0.148 0.000 1.137 68 V CB -0.380 31.373 31.823 -0.116 0.000 0.917 68 V HN 1.549 nan 8.190 nan 0.000 0.484 69 G N 3.203 111.955 108.800 -0.080 0.000 2.213 69 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.236 69 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.236 69 G C 0.317 175.188 174.900 -0.048 0.000 0.991 69 G CA 0.321 45.388 45.100 -0.055 0.000 0.629 69 G HN 0.771 nan 8.290 nan 0.000 0.517 70 Q N 0.497 120.257 119.800 -0.067 0.000 2.352 70 Q HA 0.539 4.879 4.340 -0.000 0.000 0.260 70 Q C 0.281 176.264 176.000 -0.027 0.000 0.976 70 Q CA -0.407 55.365 55.803 -0.052 0.000 0.881 70 Q CB 0.434 29.128 28.738 -0.073 0.000 1.235 70 Q HN 0.474 nan 8.270 nan 0.000 0.419 71 R N 1.825 122.317 120.500 -0.013 0.000 2.494 71 R HA 0.732 5.072 4.340 -0.000 0.000 0.305 71 R C -1.881 174.420 176.300 0.002 0.000 0.959 71 R CA -0.202 55.898 56.100 0.001 0.000 0.864 71 R CB 1.536 31.841 30.300 0.008 0.000 1.159 71 R HN 0.651 nan 8.270 nan 0.000 0.446 72 A N 3.623 126.446 122.820 0.005 0.000 2.587 72 A HA 0.448 4.768 4.320 -0.000 0.000 0.293 72 A C -1.634 175.967 177.584 0.028 0.000 1.087 72 A CA -0.895 51.149 52.037 0.012 0.000 0.692 72 A CB 1.721 20.723 19.000 0.003 0.000 1.291 72 A HN 0.688 nan 8.150 nan 0.000 0.407 73 K N 1.597 122.020 120.400 0.038 0.000 2.240 73 K HA 0.677 4.997 4.320 -0.000 0.000 0.271 73 K C -1.587 175.057 176.600 0.073 0.000 1.018 73 K CA -0.345 55.980 56.287 0.062 0.000 0.874 73 K CB 0.572 33.103 32.500 0.050 0.000 1.098 73 K HN 0.620 nan 8.250 nan 0.000 0.458 74 L N 3.781 125.076 121.223 0.119 0.000 2.313 74 L HA 0.362 4.701 4.340 -0.000 0.000 0.283 74 L C -0.418 176.565 176.870 0.189 0.000 1.013 74 L CA -0.818 54.100 54.840 0.129 0.000 0.816 74 L CB 2.054 44.179 42.059 0.110 0.000 1.236 74 L HN 0.667 nan 8.230 nan 0.000 0.419 75 T N 4.636 119.271 114.554 0.134 0.000 2.758 75 T HA 0.614 4.964 4.350 -0.000 0.000 0.285 75 T C -0.147 174.632 174.700 0.130 0.000 0.981 75 T CA -0.197 61.982 62.100 0.132 0.000 0.965 75 T CB 0.862 69.777 68.868 0.078 0.000 0.927 75 T HN 0.277 nan 8.240 nan 0.000 0.448 76 I N 3.052 123.735 120.570 0.189 0.000 2.436 76 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 76 I C 0.735 176.937 176.117 0.142 0.000 1.010 76 I CA -0.914 60.490 61.300 0.174 0.000 1.098 76 I CB 1.921 40.102 38.000 0.302 0.000 1.266 76 I HN 0.612 nan 8.210 nan 0.000 0.434 77 S N 6.637 122.376 115.700 0.065 0.000 2.585 77 S HA 0.257 4.727 4.470 -0.000 0.000 0.273 77 S C -1.485 173.197 174.600 0.136 0.000 1.339 77 S CA -0.958 57.286 58.200 0.073 0.000 1.028 77 S CB 0.639 63.842 63.200 0.005 0.000 0.906 77 S HN 0.510 nan 8.310 nan 0.000 0.528 78 P HA -0.212 nan 4.420 nan 0.000 0.216 78 P C 0.972 178.346 177.300 0.124 0.000 1.150 78 P CA 1.664 64.843 63.100 0.131 0.000 0.843 78 P CB -0.248 31.527 31.700 0.127 0.000 0.787 79 D N -1.667 118.828 120.400 0.159 0.000 2.309 79 D HA -0.192 4.448 4.640 -0.000 0.000 0.212 79 D C 1.019 177.454 176.300 0.226 0.000 0.968 79 D CA 0.959 55.062 54.000 0.173 0.000 0.882 79 D CB -0.888 40.031 40.800 0.198 0.000 0.918 79 D HN 0.227 nan 8.370 nan 0.000 0.503 80 Y N 0.147 120.444 120.300 -0.005 0.000 2.507 80 Y HA 0.532 5.081 4.550 -0.000 0.000 0.254 80 Y C 1.475 177.331 175.900 -0.074 0.000 1.171 80 Y CA -0.485 57.600 58.100 -0.024 0.000 1.238 80 Y CB 0.705 39.175 38.460 0.016 0.000 1.148 80 Y HN 0.157 nan 8.280 nan 0.000 0.525 81 A N -1.448 121.392 122.820 0.034 0.000 2.751 81 A HA 0.327 4.647 4.320 -0.000 0.000 0.201 81 A C -0.075 177.272 177.584 -0.395 0.000 1.619 81 A CA -0.034 51.919 52.037 -0.140 0.000 1.607 81 A CB -0.177 18.895 19.000 0.120 0.000 1.580 81 A HN 0.110 nan 8.150 nan 0.000 0.499 82 Y N 0.997 121.301 120.300 0.005 0.000 2.555 82 Y HA 0.432 4.982 4.550 -0.000 0.000 0.259 82 Y C 1.622 177.487 175.900 -0.060 0.000 1.179 82 Y CA 0.127 58.207 58.100 -0.034 0.000 1.230 82 Y CB 0.021 38.455 38.460 -0.044 0.000 1.146 82 Y HN 0.961 nan 8.280 nan 0.000 0.526 83 G N 1.335 110.155 108.800 0.033 0.000 2.578 83 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.275 83 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.275 83 G C 1.302 176.097 174.900 -0.175 0.000 1.271 83 G CA 0.293 45.372 45.100 -0.036 0.000 0.941 83 G HN 0.525 nan 8.290 nan 0.000 0.564 84 A N -1.668 120.978 122.820 -0.290 0.000 1.930 84 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 84 A C 2.702 180.076 177.584 -0.350 0.000 1.175 84 A CA 3.393 55.048 52.037 -0.637 0.000 0.627 84 A CB -0.976 17.800 19.000 -0.373 0.000 0.815 84 A HN 2.177 nan 8.150 nan 0.000 0.443 85 T N -3.504 110.950 114.554 -0.167 0.000 2.985 85 T HA 0.372 4.722 4.350 -0.000 0.000 0.266 85 T C 1.543 176.190 174.700 -0.088 0.000 1.076 85 T CA 1.231 63.268 62.100 -0.106 0.000 1.135 85 T CB -0.754 68.069 68.868 -0.074 0.000 0.890 85 T HN 1.750 nan 8.240 nan 0.000 0.480 86 G N 1.576 110.347 108.800 -0.048 0.000 2.582 86 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.288 86 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.288 86 G C -0.161 174.711 174.900 -0.046 0.000 1.247 86 G CA 0.413 45.504 45.100 -0.015 0.000 0.972 86 G HN 1.060 nan 8.290 nan 0.000 0.557 87 H N 1.058 119.991 119.070 -0.229 0.000 2.761 87 H HA 0.541 5.097 4.556 -0.000 0.000 0.263 87 H C -2.557 172.657 175.328 -0.190 0.000 1.292 87 H CA -1.424 54.481 56.048 -0.238 0.000 1.540 87 H CB 1.242 30.756 29.762 -0.413 0.000 1.569 87 H HN 0.397 nan 8.280 nan 0.000 0.510 88 P HA -0.038 nan 4.420 nan 0.000 0.259 88 P C 0.947 178.251 177.300 0.008 0.000 1.155 88 P CA 2.306 65.360 63.100 -0.077 0.000 0.759 88 P CB 0.573 32.206 31.700 -0.111 0.000 0.753 89 G N 2.315 111.113 108.800 -0.004 0.000 2.234 89 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.235 89 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.235 89 G C 0.655 175.547 174.900 -0.013 0.000 0.997 89 G CA 0.307 45.411 45.100 0.007 0.000 0.623 89 G HN 0.503 nan 8.290 nan 0.000 0.514 90 I N -0.571 119.976 120.570 -0.039 0.000 3.746 90 I HA 0.399 4.568 4.170 -0.000 0.000 0.262 90 I C 0.473 176.437 176.117 -0.255 0.000 1.153 90 I CA 0.092 61.308 61.300 -0.141 0.000 1.395 90 I CB 0.537 38.395 38.000 -0.237 0.000 1.589 90 I HN 0.006 nan 8.210 nan 0.000 0.441 91 I N 2.738 123.130 120.570 -0.297 0.000 2.382 91 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 91 I C -2.500 173.508 176.117 -0.182 0.000 1.002 91 I CA -1.863 59.223 61.300 -0.357 0.000 1.135 91 I CB 1.576 39.225 38.000 -0.584 0.000 1.288 91 I HN -0.183 nan 8.210 nan 0.000 0.448 92 P HA 0.180 nan 4.420 nan 0.000 0.271 92 P C -2.506 174.770 177.300 -0.040 0.000 1.233 92 P CA -1.051 62.014 63.100 -0.058 0.000 0.789 92 P CB -0.156 31.526 31.700 -0.029 0.000 0.951 93 P HA -0.005 nan 4.420 nan 0.000 0.269 93 P C -0.248 177.074 177.300 0.038 0.000 1.209 93 P CA 0.543 63.611 63.100 -0.054 0.000 0.776 93 P CB -0.135 31.579 31.700 0.024 0.000 0.876 94 H N -1.616 117.471 119.070 0.029 0.000 2.655 94 H HA -0.198 4.358 4.556 -0.000 0.000 0.313 94 H C 0.123 175.474 175.328 0.039 0.000 1.141 94 H CA 0.641 56.711 56.048 0.036 0.000 1.138 94 H CB -1.717 28.060 29.762 0.025 0.000 1.446 94 H HN 0.512 nan 8.280 nan 0.000 0.415 95 A N 1.092 123.972 122.820 0.100 0.000 2.331 95 A HA 0.444 4.764 4.320 -0.000 0.000 0.283 95 A C 0.715 178.365 177.584 0.109 0.000 1.142 95 A CA -0.160 51.927 52.037 0.083 0.000 0.812 95 A CB 0.700 19.714 19.000 0.024 0.000 1.074 95 A HN 0.246 nan 8.150 nan 0.000 0.497 96 T N 3.355 117.970 114.554 0.102 0.000 2.806 96 T HA 0.519 4.869 4.350 -0.000 0.000 0.290 96 T C -0.135 174.645 174.700 0.134 0.000 0.966 96 T CA 0.097 62.266 62.100 0.116 0.000 1.060 96 T CB 0.070 68.991 68.868 0.088 0.000 0.927 96 T HN 0.436 nan 8.240 nan 0.000 0.485 97 L N 3.140 124.482 121.223 0.198 0.000 2.334 97 L HA 0.756 5.096 4.340 -0.000 0.000 0.273 97 L C -0.598 176.398 176.870 0.210 0.000 1.013 97 L CA -1.231 53.744 54.840 0.225 0.000 0.816 97 L CB 1.833 44.133 42.059 0.401 0.000 1.278 97 L HN 0.279 nan 8.230 nan 0.000 0.431 98 V N 2.049 122.002 119.914 0.065 0.000 2.487 98 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 98 V C -0.835 175.206 176.094 -0.089 0.000 1.028 98 V CA -0.418 61.925 62.300 0.073 0.000 0.860 98 V CB 1.730 33.579 31.823 0.043 0.000 0.991 98 V HN 0.390 nan 8.190 nan 0.000 0.427 99 F N 2.183 122.217 119.950 0.140 0.000 2.520 99 F HA 0.483 5.010 4.527 -0.000 0.000 0.322 99 F C 0.047 175.885 175.800 0.064 0.000 1.103 99 F CA -0.656 57.426 58.000 0.136 0.000 0.926 99 F CB 1.866 40.984 39.000 0.197 0.000 1.154 99 F HN 0.430 nan 8.300 nan 0.000 0.453 100 D N 3.439 123.973 120.400 0.223 0.000 2.373 100 D HA 0.438 5.078 4.640 -0.000 0.000 0.227 100 D C -1.302 175.098 176.300 0.166 0.000 1.091 100 D CA -0.030 54.048 54.000 0.130 0.000 0.840 100 D CB 1.307 42.146 40.800 0.066 0.000 1.060 100 D HN 0.222 nan 8.370 nan 0.000 0.502 101 V N 4.004 123.973 119.914 0.092 0.000 2.540 101 V HA 0.380 4.500 4.120 -0.000 0.000 0.302 101 V C -0.080 176.030 176.094 0.027 0.000 1.035 101 V CA -0.900 61.425 62.300 0.042 0.000 0.873 101 V CB 1.886 33.603 31.823 -0.176 0.000 0.992 101 V HN 0.513 nan 8.190 nan 0.000 0.428 102 E N 3.418 123.660 120.200 0.071 0.000 2.165 102 E HA 0.485 4.835 4.350 -0.000 0.000 0.266 102 E C -1.478 175.150 176.600 0.046 0.000 0.889 102 E CA -0.900 55.533 56.400 0.055 0.000 0.756 102 E CB 1.837 31.589 29.700 0.086 0.000 1.131 102 E HN 0.577 nan 8.360 nan 0.000 0.411 103 L N 6.646 127.869 121.223 -0.000 0.000 2.295 103 L HA 0.227 4.566 4.340 -0.000 0.000 0.288 103 L C 0.017 176.874 176.870 -0.023 0.000 1.079 103 L CA 0.327 55.154 54.840 -0.021 0.000 0.830 103 L CB 0.410 42.436 42.059 -0.055 0.000 1.200 103 L HN 0.839 nan 8.230 nan 0.000 0.438 104 L N 4.523 125.738 121.223 -0.013 0.000 2.068 104 L HA 0.083 4.422 4.340 -0.000 0.000 0.204 104 L C 0.751 177.598 176.870 -0.037 0.000 1.076 104 L CA 0.863 55.694 54.840 -0.016 0.000 0.753 104 L CB -0.404 41.648 42.059 -0.011 0.000 0.910 104 L HN 0.714 nan 8.230 nan 0.000 0.439 105 K N -1.103 119.264 120.400 -0.055 0.000 2.672 105 K HA 0.540 4.859 4.320 -0.000 0.000 0.295 105 K C -1.552 174.996 176.600 -0.085 0.000 1.042 105 K CA -0.860 55.389 56.287 -0.064 0.000 0.869 105 K CB 1.417 33.885 32.500 -0.053 0.000 1.541 105 K HN -0.171 nan 8.250 nan 0.000 0.396 106 L N 0.902 122.075 121.223 -0.082 0.000 2.365 106 L HA 0.545 4.885 4.340 -0.000 0.000 0.273 106 L C -0.546 176.276 176.870 -0.081 0.000 1.000 106 L CA -0.643 54.139 54.840 -0.096 0.000 0.819 106 L CB 2.108 44.119 42.059 -0.081 0.000 1.284 106 L HN 0.720 nan 8.230 nan 0.000 0.418 107 E N 0.000 120.145 120.200 -0.092 0.000 2.725 107 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 107 E CA 0.000 56.356 56.400 -0.073 0.000 0.976 107 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440