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 3ihp_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 1 M C 0.000 176.235 176.300 -0.109 0.000 0.000 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.000 1 M CB 0.000 32.560 32.600 -0.066 0.000 0.000 2 Q N 1.961 121.672 119.800 -0.147 0.000 2.256 2 Q HA 0.843 5.183 4.340 -0.000 0.000 0.257 2 Q C -0.997 174.804 176.000 -0.333 0.000 0.936 2 Q CA -0.780 54.876 55.803 -0.244 0.000 0.903 2 Q CB 2.503 31.067 28.738 -0.289 0.000 1.263 2 Q HN 0.653 nan 8.270 nan 0.000 0.440 3 I N -2.026 118.314 120.570 -0.383 0.000 3.239 3 I HA 0.645 4.815 4.170 -0.000 0.000 0.314 3 I C -1.308 174.493 176.117 -0.527 0.000 1.126 3 I CA -1.193 59.868 61.300 -0.398 0.000 0.973 3 I CB 1.806 39.691 38.000 -0.193 0.000 1.252 3 I HN 0.378 nan 8.210 nan 0.000 0.463 4 F N 1.633 121.564 119.950 -0.032 0.000 2.522 4 F HA 0.703 5.230 4.527 -0.000 0.000 0.324 4 F C -0.375 175.397 175.800 -0.046 0.000 1.077 4 F CA -0.975 57.006 58.000 -0.032 0.000 0.944 4 F CB 2.256 41.244 39.000 -0.020 0.000 1.175 4 F HN 0.089 nan 8.300 nan 0.000 0.468 5 V N 2.614 122.608 119.914 0.132 0.000 2.443 5 V HA 0.280 4.400 4.120 -0.000 0.000 0.293 5 V C -0.369 175.710 176.094 -0.025 0.000 1.021 5 V CA -1.206 61.112 62.300 0.030 0.000 0.848 5 V CB 1.585 33.412 31.823 0.007 0.000 0.998 5 V HN 0.638 nan 8.190 nan 0.000 0.424 6 K N 3.640 123.944 120.400 -0.160 0.000 2.312 6 K HA 0.420 4.740 4.320 -0.000 0.000 0.287 6 K C 0.492 177.016 176.600 -0.127 0.000 1.062 6 K CA -0.196 55.965 56.287 -0.211 0.000 0.934 6 K CB 0.834 33.057 32.500 -0.462 0.000 1.027 6 K HN 0.897 nan 8.250 nan 0.000 0.478 7 T N 0.850 115.366 114.554 -0.063 0.000 2.862 7 T HA 0.228 4.578 4.350 -0.000 0.000 0.276 7 T C 1.234 175.922 174.700 -0.020 0.000 0.974 7 T CA -0.764 61.318 62.100 -0.029 0.000 0.966 7 T CB 0.633 69.492 68.868 -0.015 0.000 1.072 7 T HN 0.556 nan 8.240 nan 0.000 0.538 8 L N 0.323 121.543 121.223 -0.004 0.000 2.610 8 L HA 0.086 4.426 4.340 -0.000 0.000 0.232 8 L C 2.719 179.590 176.870 0.002 0.000 1.149 8 L CA 0.422 55.265 54.840 0.004 0.000 0.872 8 L CB -0.881 41.184 42.059 0.009 0.000 0.992 8 L HN 0.808 nan 8.230 nan 0.000 0.447 9 T N -0.527 114.025 114.554 -0.003 0.000 2.812 9 T HA 0.013 4.363 4.350 -0.000 0.000 0.264 9 T C 1.661 176.357 174.700 -0.006 0.000 1.042 9 T CA 1.544 63.642 62.100 -0.003 0.000 1.140 9 T CB -0.007 68.859 68.868 -0.004 0.000 0.870 9 T HN 0.620 nan 8.240 nan 0.000 0.445 10 G N 0.701 109.493 108.800 -0.012 0.000 2.428 10 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.199 10 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.199 10 G C 0.209 175.093 174.900 -0.028 0.000 1.005 10 G CA -0.122 44.967 45.100 -0.017 0.000 0.671 10 G HN 0.515 nan 8.290 nan 0.000 0.485 11 K N 2.042 122.429 120.400 -0.020 0.000 2.451 11 K HA 0.389 4.709 4.320 -0.000 0.000 0.280 11 K C -0.551 176.036 176.600 -0.022 0.000 1.020 11 K CA 0.664 56.941 56.287 -0.017 0.000 1.008 11 K CB 0.109 32.605 32.500 -0.007 0.000 0.917 11 K HN 0.157 nan 8.250 nan 0.000 0.478 12 T N 5.958 120.502 114.554 -0.017 0.000 2.795 12 T HA 0.401 4.751 4.350 -0.000 0.000 0.282 12 T C 0.152 174.890 174.700 0.063 0.000 0.980 12 T CA -0.694 61.408 62.100 0.004 0.000 1.012 12 T CB 0.450 69.297 68.868 -0.035 0.000 0.936 12 T HN 0.617 nan 8.240 nan 0.000 0.457 13 I N 0.042 120.665 120.570 0.089 0.000 2.910 13 I HA 0.843 5.013 4.170 -0.000 0.000 0.310 13 I C 0.161 176.351 176.117 0.123 0.000 1.043 13 I CA -1.061 60.291 61.300 0.087 0.000 1.053 13 I CB 2.229 40.249 38.000 0.034 0.000 1.242 13 I HN 0.575 nan 8.210 nan 0.000 0.452 14 T N 1.753 116.334 114.554 0.044 0.000 2.925 14 T HA 0.759 5.109 4.350 -0.000 0.000 0.285 14 T C -0.615 174.029 174.700 -0.094 0.000 1.021 14 T CA -0.746 61.300 62.100 -0.090 0.000 1.042 14 T CB 1.512 70.303 68.868 -0.128 0.000 1.037 14 T HN 0.594 nan 8.240 nan 0.000 0.481 15 L N 1.342 122.478 121.223 -0.144 0.000 2.408 15 L HA 0.491 4.831 4.340 -0.000 0.000 0.268 15 L C 0.118 176.915 176.870 -0.120 0.000 0.986 15 L CA -0.962 53.816 54.840 -0.103 0.000 0.820 15 L CB 2.366 44.376 42.059 -0.081 0.000 1.303 15 L HN 0.737 nan 8.230 nan 0.000 0.411 16 E N 2.649 122.797 120.200 -0.087 0.000 2.217 16 E HA 0.362 4.712 4.350 -0.000 0.000 0.279 16 E C -0.917 175.642 176.600 -0.068 0.000 1.068 16 E CA -0.202 56.151 56.400 -0.079 0.000 0.882 16 E CB 1.119 30.784 29.700 -0.058 0.000 1.039 16 E HN 0.385 nan 8.360 nan 0.000 0.418 17 V N 0.615 120.485 119.914 -0.074 0.000 3.102 17 V HA 0.553 4.672 4.120 -0.000 0.000 0.312 17 V C -0.476 175.586 176.094 -0.052 0.000 1.135 17 V CA -1.115 61.148 62.300 -0.061 0.000 1.022 17 V CB 2.278 34.060 31.823 -0.069 0.000 1.056 17 V HN 0.357 nan 8.190 nan 0.000 0.436 18 E N 1.581 121.757 120.200 -0.040 0.000 2.221 18 E HA 0.499 4.849 4.350 -0.000 0.000 0.268 18 E C -2.230 174.352 176.600 -0.030 0.000 0.933 18 E CA -2.395 53.986 56.400 -0.032 0.000 0.809 18 E CB 2.093 31.779 29.700 -0.024 0.000 1.190 18 E HN 0.463 nan 8.360 nan 0.000 0.406 19 P HA -0.118 nan 4.420 nan 0.000 0.219 19 P C 0.916 178.210 177.300 -0.012 0.000 1.146 19 P CA 1.227 64.315 63.100 -0.020 0.000 0.808 19 P CB 0.275 31.965 31.700 -0.016 0.000 0.779 20 S N -2.694 112.999 115.700 -0.012 0.000 2.593 20 S HA 0.037 4.507 4.470 -0.000 0.000 0.217 20 S C 0.618 175.215 174.600 -0.004 0.000 0.966 20 S CA -0.184 58.012 58.200 -0.008 0.000 0.914 20 S CB -0.758 62.436 63.200 -0.009 0.000 0.776 20 S HN 0.015 nan 8.310 nan 0.000 0.523 21 D N 4.001 124.398 120.400 -0.006 0.000 2.389 21 D HA 0.187 4.827 4.640 -0.000 0.000 0.247 21 D C 0.691 176.997 176.300 0.011 0.000 1.128 21 D CA 0.415 54.413 54.000 -0.003 0.000 0.884 21 D CB 1.441 42.234 40.800 -0.012 0.000 1.194 21 D HN 0.458 nan 8.370 nan 0.000 0.441 22 T N -0.190 114.373 114.554 0.014 0.000 2.748 22 T HA 0.062 4.412 4.350 -0.000 0.000 0.304 22 T C 1.881 176.602 174.700 0.035 0.000 1.041 22 T CA -0.831 61.287 62.100 0.030 0.000 1.033 22 T CB 0.803 69.685 68.868 0.023 0.000 0.995 22 T HN 0.139 nan 8.240 nan 0.000 0.536 23 I N 1.664 122.268 120.570 0.057 0.000 2.252 23 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 23 I C 2.764 178.894 176.117 0.022 0.000 1.102 23 I CA 1.422 62.748 61.300 0.043 0.000 1.385 23 I CB -1.481 36.558 38.000 0.065 0.000 1.064 23 I HN 0.855 nan 8.210 nan 0.000 0.414 24 E N 0.779 120.993 120.200 0.024 0.000 2.153 24 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 24 E C 1.649 178.254 176.600 0.007 0.000 0.988 24 E CA 1.061 57.470 56.400 0.015 0.000 0.811 24 E CB -0.880 28.829 29.700 0.016 0.000 0.746 24 E HN 0.494 nan 8.360 nan 0.000 0.466 25 N N 1.112 119.816 118.700 0.007 0.000 2.084 25 N HA -0.109 4.630 4.740 -0.000 0.000 0.190 25 N C 2.056 177.562 175.510 -0.006 0.000 1.030 25 N CA 1.613 54.663 53.050 -0.000 0.000 0.849 25 N CB -0.002 38.485 38.487 -0.001 0.000 1.012 25 N HN 0.095 nan 8.380 nan 0.000 0.423 26 V N 1.726 121.635 119.914 -0.007 0.000 2.295 26 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 26 V C 2.309 178.395 176.094 -0.013 0.000 1.049 26 V CA 1.460 63.750 62.300 -0.016 0.000 1.024 26 V CB -0.404 31.405 31.823 -0.023 0.000 0.648 26 V HN 0.290 nan 8.190 nan 0.000 0.447 27 K N 0.374 120.771 120.400 -0.006 0.000 2.044 27 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 27 K C 2.282 178.880 176.600 -0.004 0.000 1.049 27 K CA 1.780 58.065 56.287 -0.003 0.000 0.927 27 K CB -0.501 32.000 32.500 0.002 0.000 0.713 27 K HN 0.491 nan 8.250 nan 0.000 0.443 28 A N 1.425 124.243 122.820 -0.004 0.000 1.933 28 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 28 A C 1.826 179.405 177.584 -0.008 0.000 1.175 28 A CA 1.472 53.506 52.037 -0.004 0.000 0.628 28 A CB -0.252 18.746 19.000 -0.003 0.000 0.814 28 A HN 0.203 nan 8.150 nan 0.000 0.444 29 K N -0.582 119.811 120.400 -0.011 0.000 2.283 29 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 29 K C 1.568 178.159 176.600 -0.015 0.000 1.048 29 K CA 1.044 57.322 56.287 -0.016 0.000 0.948 29 K CB -0.232 32.254 32.500 -0.023 0.000 0.742 29 K HN 0.577 nan 8.250 nan 0.000 0.458 30 I N 0.535 121.098 120.570 -0.012 0.000 2.277 30 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 30 I C 2.683 178.796 176.117 -0.006 0.000 1.094 30 I CA 0.933 62.227 61.300 -0.010 0.000 1.393 30 I CB -0.222 37.773 38.000 -0.008 0.000 1.078 30 I HN 0.204 nan 8.210 nan 0.000 0.417 31 Q N 1.166 120.963 119.800 -0.005 0.000 2.077 31 Q HA -0.292 4.048 4.340 -0.000 0.000 0.206 31 Q C 1.736 177.733 176.000 -0.004 0.000 0.989 31 Q CA 2.232 58.033 55.803 -0.003 0.000 0.853 31 Q CB -0.018 28.718 28.738 -0.002 0.000 0.907 31 Q HN 0.418 nan 8.270 nan 0.000 0.418 32 D N -0.074 120.322 120.400 -0.006 0.000 2.158 32 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 32 D C 1.631 177.927 176.300 -0.007 0.000 0.995 32 D CA 1.425 55.420 54.000 -0.007 0.000 0.846 32 D CB -0.015 40.780 40.800 -0.009 0.000 0.941 32 D HN 0.253 nan 8.370 nan 0.000 0.456 33 K N -0.354 120.041 120.400 -0.007 0.000 2.190 33 K HA 0.018 4.338 4.320 -0.000 0.000 0.202 33 K C 1.621 178.219 176.600 -0.004 0.000 1.045 33 K CA 0.540 56.823 56.287 -0.006 0.000 0.976 33 K CB 0.565 33.060 32.500 -0.008 0.000 0.849 33 K HN -0.160 nan 8.250 nan 0.000 0.468 34 E N -1.221 118.977 120.200 -0.003 0.000 2.413 34 E HA 0.109 4.459 4.350 -0.000 0.000 0.203 34 E C 0.891 177.490 176.600 -0.001 0.000 0.957 34 E CA 0.793 57.192 56.400 -0.002 0.000 0.950 34 E CB 1.446 31.145 29.700 -0.002 0.000 0.957 34 E HN 0.520 nan 8.360 nan 0.000 0.497 35 G N 1.764 110.563 108.800 -0.002 0.000 2.217 35 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 35 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 35 G C 0.475 175.375 174.900 -0.000 0.000 0.990 35 G CA 0.205 45.304 45.100 -0.001 0.000 0.627 35 G HN 0.245 nan 8.290 nan 0.000 0.522 36 I N 3.340 123.910 120.570 -0.000 0.000 2.664 36 I HA 0.177 4.347 4.170 -0.000 0.000 0.284 36 I C -1.714 174.403 176.117 0.001 0.000 1.154 36 I CA -1.383 59.918 61.300 0.001 0.000 1.402 36 I CB 0.544 38.544 38.000 0.001 0.000 1.395 36 I HN -0.063 nan 8.210 nan 0.000 0.545 37 P HA 0.062 nan 4.420 nan 0.000 0.267 37 P C -2.024 175.278 177.300 0.003 0.000 1.205 37 P CA -1.086 62.015 63.100 0.002 0.000 0.765 37 P CB 0.199 31.901 31.700 0.003 0.000 0.828 38 P HA -0.213 nan 4.420 nan 0.000 0.217 38 P C 0.965 178.269 177.300 0.006 0.000 1.148 38 P CA 1.489 64.592 63.100 0.004 0.000 0.828 38 P CB -0.254 31.449 31.700 0.004 0.000 0.783 39 D N -1.075 119.328 120.400 0.006 0.000 2.350 39 D HA -0.165 4.475 4.640 -0.000 0.000 0.216 39 D C 1.175 177.479 176.300 0.007 0.000 0.968 39 D CA 0.824 54.828 54.000 0.007 0.000 0.894 39 D CB -0.398 40.406 40.800 0.006 0.000 0.909 39 D HN 0.285 nan 8.370 nan 0.000 0.520 40 Q N 0.068 119.871 119.800 0.007 0.000 2.247 40 Q HA 0.131 4.471 4.340 -0.000 0.000 0.211 40 Q C 0.204 176.209 176.000 0.008 0.000 0.861 40 Q CA 0.063 55.870 55.803 0.007 0.000 0.949 40 Q CB 0.860 29.602 28.738 0.006 0.000 1.115 40 Q HN 0.485 nan 8.270 nan 0.000 0.507 41 Q N 1.077 120.882 119.800 0.008 0.000 2.256 41 Q HA 0.418 4.758 4.340 -0.000 0.000 0.254 41 Q C -0.537 175.469 176.000 0.010 0.000 0.916 41 Q CA -0.054 55.755 55.803 0.009 0.000 0.932 41 Q CB 1.602 30.343 28.738 0.006 0.000 1.207 41 Q HN -0.053 nan 8.270 nan 0.000 0.426 42 R N 3.204 123.712 120.500 0.013 0.000 2.473 42 R HA 0.408 4.748 4.340 -0.000 0.000 0.303 42 R C -1.484 174.827 176.300 0.018 0.000 1.002 42 R CA -0.356 55.752 56.100 0.013 0.000 0.884 42 R CB 0.800 31.109 30.300 0.015 0.000 1.173 42 R HN 0.571 nan 8.270 nan 0.000 0.464 43 L N 5.288 126.516 121.223 0.008 0.000 2.309 43 L HA 0.521 4.861 4.340 -0.000 0.000 0.282 43 L C -0.666 176.211 176.870 0.011 0.000 1.036 43 L CA -0.918 53.931 54.840 0.014 0.000 0.806 43 L CB 1.628 43.681 42.059 -0.009 0.000 1.220 43 L HN 0.499 nan 8.230 nan 0.000 0.429 44 I N 3.576 124.185 120.570 0.064 0.000 2.436 44 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 44 I C -0.924 175.282 176.117 0.149 0.000 1.010 44 I CA -0.140 61.193 61.300 0.056 0.000 1.098 44 I CB 1.705 39.721 38.000 0.027 0.000 1.266 44 I HN 0.234 nan 8.210 nan 0.000 0.434 45 F N 6.643 126.542 119.950 -0.086 0.000 2.539 45 F HA 0.687 5.214 4.527 0.000 0.000 0.318 45 F C 0.597 176.366 175.800 -0.053 0.000 1.135 45 F CA -0.759 57.208 58.000 -0.055 0.000 0.915 45 F CB 1.614 40.566 39.000 -0.081 0.000 1.176 45 F HN 0.698 nan 8.300 nan 0.000 0.440 46 A N 3.919 126.298 122.820 -0.735 0.000 2.791 46 A HA 0.157 4.477 4.320 -0.000 0.000 0.292 46 A C 1.474 178.859 177.584 -0.332 0.000 1.487 46 A CA 1.401 53.017 52.037 -0.701 0.000 0.760 46 A CB -2.239 16.088 19.000 -1.122 0.000 1.031 46 A HN 2.729 nan 8.150 nan 0.000 0.503 47 G N -1.686 106.977 108.800 -0.229 0.000 2.198 47 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 47 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 47 G C -0.080 174.769 174.900 -0.085 0.000 1.025 47 G CA 1.462 46.481 45.100 -0.136 0.000 0.769 47 G HN 1.700 nan 8.290 nan 0.000 0.507 48 K N -0.077 120.277 120.400 -0.076 0.000 2.482 48 K HA 0.387 4.707 4.320 -0.000 0.000 0.251 48 K C 0.189 176.768 176.600 -0.036 0.000 0.936 48 K CA -0.800 55.474 56.287 -0.023 0.000 0.791 48 K CB 0.986 33.507 32.500 0.035 0.000 1.213 48 K HN 0.116 nan 8.250 nan 0.000 0.428 49 Q N 3.587 123.378 119.800 -0.015 0.000 2.300 49 Q HA 0.107 4.447 4.340 -0.000 0.000 0.280 49 Q C -0.599 175.357 176.000 -0.073 0.000 1.033 49 Q CA 0.337 56.125 55.803 -0.026 0.000 0.903 49 Q CB 0.609 29.352 28.738 0.008 0.000 1.195 49 Q HN 0.504 nan 8.270 nan 0.000 0.386 50 L N 3.475 124.610 121.223 -0.147 0.000 2.275 50 L HA 0.342 4.682 4.340 -0.000 0.000 0.288 50 L C 0.133 177.006 176.870 0.005 0.000 1.046 50 L CA -0.318 54.364 54.840 -0.263 0.000 0.805 50 L CB 0.954 42.772 42.059 -0.402 0.000 1.193 50 L HN 0.486 nan 8.230 nan 0.000 0.426 51 E N 1.801 122.109 120.200 0.180 0.000 2.214 51 E HA 0.215 4.565 4.350 -0.000 0.000 0.274 51 E C -1.057 175.624 176.600 0.135 0.000 0.977 51 E CA -0.969 55.516 56.400 0.142 0.000 0.827 51 E CB 1.419 31.206 29.700 0.145 0.000 1.130 51 E HN 0.422 nan 8.360 nan 0.000 0.394 52 D N 0.792 121.241 120.400 0.080 0.000 2.449 52 D HA 0.125 4.765 4.640 -0.000 0.000 0.236 52 D C 1.121 177.458 176.300 0.062 0.000 1.149 52 D CA 1.231 55.269 54.000 0.063 0.000 0.878 52 D CB 0.880 41.704 40.800 0.040 0.000 1.198 52 D HN 0.773 nan 8.370 nan 0.000 0.446 53 G N 1.484 110.315 108.800 0.051 0.000 2.157 53 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 53 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 53 G C 0.213 175.132 174.900 0.033 0.000 0.979 53 G CA -0.160 44.961 45.100 0.035 0.000 0.650 53 G HN 0.508 nan 8.290 nan 0.000 0.529 54 R N 0.369 120.909 120.500 0.067 0.000 2.803 54 R HA 0.671 5.011 4.340 -0.000 0.000 0.276 54 R C 0.458 176.810 176.300 0.086 0.000 0.978 54 R CA -0.020 56.107 56.100 0.046 0.000 0.939 54 R CB 1.463 31.782 30.300 0.032 0.000 1.179 54 R HN 0.379 nan 8.270 nan 0.000 0.472 55 T N -1.859 112.715 114.554 0.032 0.000 2.862 55 T HA 0.302 4.652 4.350 -0.000 0.000 0.276 55 T C 1.524 176.295 174.700 0.119 0.000 0.974 55 T CA -0.842 61.289 62.100 0.051 0.000 0.966 55 T CB 0.694 69.567 68.868 0.008 0.000 1.072 55 T HN 0.466 nan 8.240 nan 0.000 0.538 56 L N 0.925 122.201 121.223 0.087 0.000 2.201 56 L HA -0.019 4.321 4.340 -0.000 0.000 0.212 56 L C 2.985 179.900 176.870 0.075 0.000 1.105 56 L CA 1.264 56.160 54.840 0.092 0.000 0.775 56 L CB -0.579 41.476 42.059 -0.006 0.000 0.913 56 L HN 0.918 nan 8.230 nan 0.000 0.440 57 S N -1.738 113.979 115.700 0.028 0.000 2.489 57 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 57 S C 1.395 175.985 174.600 -0.017 0.000 0.995 57 S CA 0.571 58.775 58.200 0.007 0.000 0.934 57 S CB -0.231 62.965 63.200 -0.006 0.000 0.771 57 S HN 0.342 nan 8.310 nan 0.000 0.522 58 D N 1.074 121.431 120.400 -0.072 0.000 2.178 58 D HA -0.038 4.602 4.640 -0.000 0.000 0.202 58 D C 0.892 177.043 176.300 -0.249 0.000 0.974 58 D CA 1.116 54.989 54.000 -0.212 0.000 0.841 58 D CB -0.342 40.234 40.800 -0.374 0.000 0.953 58 D HN 0.620 nan 8.370 nan 0.000 0.478 59 Y N -0.043 120.280 120.300 0.039 0.000 2.466 59 Y HA 0.078 4.628 4.550 -0.000 0.000 0.272 59 Y C 0.616 176.585 175.900 0.116 0.000 1.169 59 Y CA -0.325 57.830 58.100 0.092 0.000 1.285 59 Y CB 0.061 38.593 38.460 0.120 0.000 1.078 59 Y HN -0.183 nan 8.280 nan 0.000 0.523 60 N N 1.153 119.948 118.700 0.159 0.000 2.740 60 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 60 N C -0.896 174.683 175.510 0.116 0.000 1.062 60 N CA 0.309 53.431 53.050 0.121 0.000 0.704 60 N CB -1.512 37.054 38.487 0.132 0.000 0.968 60 N HN 0.408 nan 8.380 nan 0.000 0.547 61 I N 1.289 121.863 120.570 0.007 0.000 2.379 61 I HA 0.052 4.222 4.170 -0.000 0.000 0.290 61 I C 1.135 177.186 176.117 -0.111 0.000 1.063 61 I CA 0.006 61.174 61.300 -0.220 0.000 1.351 61 I CB 0.650 38.406 38.000 -0.406 0.000 1.410 61 I HN 0.198 nan 8.210 nan 0.000 0.505 62 Q N 5.472 125.232 119.800 -0.067 0.000 2.194 62 Q HA 0.342 4.682 4.340 -0.000 0.000 0.245 62 Q C -0.332 175.644 176.000 -0.039 0.000 0.993 62 Q CA -1.161 54.628 55.803 -0.024 0.000 0.930 62 Q CB 1.437 30.191 28.738 0.026 0.000 1.238 62 Q HN 0.482 nan 8.270 nan 0.000 0.486 63 K N 0.506 120.889 120.400 -0.028 0.000 2.550 63 K HA -0.147 4.173 4.320 -0.000 0.000 0.280 63 K C -0.589 176.008 176.600 -0.005 0.000 0.987 63 K CA 0.642 56.904 56.287 -0.041 0.000 1.048 63 K CB 0.229 32.711 32.500 -0.030 0.000 0.879 63 K HN 0.673 nan 8.250 nan 0.000 0.491 64 E N -0.088 120.086 120.200 -0.044 0.000 3.413 64 E HA -0.188 4.162 4.350 -0.000 0.000 0.300 64 E C -0.869 175.887 176.600 0.261 0.000 0.891 64 E CA 0.822 57.276 56.400 0.090 0.000 1.050 64 E CB -1.311 28.509 29.700 0.200 0.000 1.534 64 E HN 0.754 nan 8.360 nan 0.000 0.436 65 S N 0.539 116.315 115.700 0.125 0.000 2.576 65 S HA 0.211 4.681 4.470 -0.000 0.000 0.272 65 S C 0.344 175.107 174.600 0.271 0.000 1.352 65 S CA 0.099 58.399 58.200 0.167 0.000 1.021 65 S CB 1.099 64.226 63.200 -0.122 0.000 0.887 65 S HN 0.162 nan 8.310 nan 0.000 0.542 66 T N 3.264 118.027 114.554 0.348 0.000 2.770 66 T HA 0.467 4.817 4.350 -0.000 0.000 0.283 66 T C -0.218 174.713 174.700 0.384 0.000 0.988 66 T CA -0.517 61.780 62.100 0.328 0.000 0.957 66 T CB 0.235 69.260 68.868 0.263 0.000 0.930 66 T HN 0.325 nan 8.240 nan 0.000 0.443 67 L N 3.455 124.818 121.223 0.234 0.000 2.334 67 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 67 L C 0.349 177.332 176.870 0.189 0.000 1.036 67 L CA -1.036 53.954 54.840 0.250 0.000 0.807 67 L CB 0.983 43.090 42.059 0.079 0.000 1.231 67 L HN 0.561 nan 8.230 nan 0.000 0.438 68 H N 2.450 121.570 119.070 0.083 0.000 2.495 68 H HA 0.347 4.903 4.556 0.000 0.000 0.348 68 H C -0.956 174.390 175.328 0.029 0.000 1.113 68 H CA -0.962 55.116 56.048 0.050 0.000 1.195 68 H CB 2.830 32.616 29.762 0.040 0.000 1.521 68 H HN 0.177 nan 8.280 nan 0.000 0.509 69 L N 4.036 125.311 121.223 0.086 0.000 2.312 69 L HA 0.226 4.566 4.340 -0.000 0.000 0.281 69 L C -0.055 176.854 176.870 0.066 0.000 1.070 69 L CA -0.363 54.510 54.840 0.056 0.000 0.805 69 L CB 1.145 43.217 42.059 0.021 0.000 1.174 69 L HN 0.448 nan 8.230 nan 0.000 0.434 70 V N 2.030 121.974 119.914 0.050 0.000 3.102 70 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 70 V C -0.944 175.165 176.094 0.025 0.000 1.135 70 V CA -1.040 61.283 62.300 0.040 0.000 1.022 70 V CB 2.241 34.086 31.823 0.036 0.000 1.056 70 V HN 0.455 nan 8.190 nan 0.000 0.436 71 L N 1.500 122.736 121.223 0.020 0.000 2.319 71 L HA 0.681 5.021 4.340 -0.000 0.000 0.267 71 L C 0.305 177.182 176.870 0.012 0.000 1.011 71 L CA -0.664 54.185 54.840 0.015 0.000 0.818 71 L CB 1.843 43.909 42.059 0.013 0.000 1.316 71 L HN 0.737 nan 8.230 nan 0.000 0.432 72 R N 1.568 122.074 120.500 0.010 0.000 2.357 72 R HA 0.477 4.817 4.340 -0.000 0.000 0.296 72 R C -1.104 175.201 176.300 0.007 0.000 1.052 72 R CA -0.807 55.298 56.100 0.008 0.000 0.988 72 R CB 0.793 31.097 30.300 0.008 0.000 1.025 72 R HN 0.211 nan 8.270 nan 0.000 0.469 73 L N 4.484 125.710 121.223 0.006 0.000 2.417 73 L HA 0.289 4.629 4.340 -0.000 0.000 0.258 73 L C 0.127 176.999 176.870 0.004 0.000 1.088 73 L CA -0.013 54.830 54.840 0.005 0.000 0.975 73 L CB 0.495 42.556 42.059 0.004 0.000 1.341 73 L HN 0.388 nan 8.230 nan 0.000 0.431 74 R N 0.921 121.424 120.500 0.004 0.000 2.590 74 R HA 0.574 4.914 4.340 -0.000 0.000 0.274 74 R C 0.455 176.757 176.300 0.003 0.000 1.061 74 R CA 0.264 56.367 56.100 0.004 0.000 1.081 74 R CB 0.699 31.002 30.300 0.004 0.000 0.984 74 R HN 0.685 nan 8.270 nan 0.000 0.448 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 75 G CA 0.000 45.102 45.100 0.002 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925